Primary working directories : /scratch/9488337 Secondary working directories : /scratch/9488337 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/methyl/42-mha/r/avtz/f12/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/methyl/42-mha/r/avtz/f12/ SHA1 : 2c68d29c09da70e1723824271fadde4bcd5f07a0 ARCHNAME : Linux/x86_64 FC : /users/software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/bin/intel64/ifort FCVERSION : 12.1.6 BLASLIB : -L/users/software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core /software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/compiler/lib/intel64/libimf.a /software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/compiler/lib/intel64/libirc.a id : kiku Nodes nprocs node121.steno.dcsc.ku.dk 3 Number of processes for MPI-2 version of Molpro: nprocs(total)= 4 nprocs(compute)= 3 nprocs(helper)= 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) Using customized tuning parameters: mindgm=20; mindgv=24; mindgc=8; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=sf geometry={angstrom H 2.1631746131 0.2031352601 -2.0304301543 C 2.4541073392 -0.1952521309 -1.0605456163 H 2.6715734424 -1.258122871 -1.1607940489 H 3.343583984 0.3225205503 -0.7090850475 C 1.2980583178 -0.0384290255 -0.0344736169 C 0.0418552381 -0.7246354945 -0.5946573147 H 0.2587023089 -1.77905286 -0.7788124954 H -0.193883091 -0.2737225779 -1.5605066434 C -1.1871915053 -0.6434875098 0.3085680929 H -1.0025835475 -1.2047750442 1.2281091624 C -2.4307668329 -1.1896523076 -0.3710997478 H -2.2751118999 -2.2280132751 -0.665605151 H -2.6636744725 -0.6076624697 -1.261285902 H -3.2814246617 -1.1438454099 0.3067245692 C 1.7384452524 -0.6000125314 1.3213091932 H 1.8538879164 -1.6830019631 1.2635229986 H 0.9989406553 -0.3655242084 2.0846951329 H 2.6877001348 -0.1578208288 1.618568442 O 1.1449913069 1.3229532816 0.0492630241 O -1.3921156075 0.6663280825 0.8241117602 O -1.6271456196 1.5662737649 -0.2544501575 H -0.7275172714 1.8967115687 -0.4005744798 } basis=sto-3g rhf basis=vdz rhf basis=vdz-f12 rhf rccsd(t)-f12a,gem_beta=0.9 Variables initialized (766), CPU time= 0.01 sec Commands initialized (545), CPU time= 0.01 sec, 513 directives. Default parameters read. Elapsed time= 0.17 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University College Cardiff Consultants Limited, 2008 Version 2012.1 linked 21 Jun 2017 17:33:37 ********************************************************************************************************************************** LABEL * Linux-2.6.32-696.18.7.el6.x86_64/node121.steno.dcsc.ku.dk(x86_64) 64 bit mpp version DATE: 02-Apr-18 TIME: 13:01:58 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 2660000000 words, buffer space 230000 words SETTING BASIS = STO-3G Recomputing integrals since basis changed Using spherical harmonics Library entry H S STO-3G selected for orbital group 1 Library entry C S STO-3G selected for orbital group 2 Library entry C P STO-3G selected for orbital group 2 Library entry O S STO-3G selected for orbital group 12 Library entry O P STO-3G selected for orbital group 12 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 H 1.00 4.087807593 0.383870009 -3.836956921 2 C 6.00 4.637590768 -0.368973054 -2.004140765 3 H 1.00 5.048542146 -2.377507666 -2.193582847 4 H 1.00 6.318458027 0.609475512 -1.339976544 5 C 6.00 2.452974723 -0.072620334 -0.065145695 6 C 6.00 0.079094937 -1.369362630 -1.123739467 7 H 1.00 0.488876513 -3.361922679 -1.471742324 8 H 1.00 -0.366385944 -0.517260708 -2.948930182 9 C 6.00 -2.243466811 -1.216015163 0.583109188 10 H 1.00 -1.894608329 -2.276694884 2.320789976 11 C 6.00 -4.593483604 -2.248117053 -0.701276891 12 H 1.00 -4.299338409 -4.210334907 -1.257811447 13 H 1.00 -5.033615256 -1.148315648 -2.383484928 14 H 1.00 -6.200993932 -2.161554561 0.579625434 15 C 6.00 3.285185422 -1.133859360 2.496912510 16 H 1.00 3.503340440 -3.180412789 2.387712428 17 H 1.00 1.887724260 -0.690740648 3.939502869 18 H 1.00 5.079017178 -0.298238144 3.058651080 19 O 8.00 2.163719993 2.500019387 0.093093624 20 O 8.00 -2.630717241 1.259177590 1.557345528 21 O 8.00 -3.074859597 2.959828462 -0.480841112 22 H 1.00 -1.374808399 3.584265415 -0.756976062 Bond lengths in Bohr (Angstrom) 1-2 2.056270721 2-3 2.058878487 2-4 2.055186233 2-5 2.935996267 5-6 2.904731760 ( 1.088131601) ( 1.089511572) ( 1.087557715) ( 1.553662310) ( 1.537117845) 5-15 2.895331615 5-19 2.593681382 6- 7 2.063812607 6- 8 2.062971655 6- 9 2.886371572 ( 1.532143503) ( 1.372517075) ( 1.092122595) ( 1.091677582) ( 1.527402052) 9-10 2.065497091 9-11 2.870097706 9-20 2.688062221 11-12 2.060716141 11-13 2.057450579 ( 1.093013986) ( 1.518790293) ( 1.422461264) ( 1.090484016) ( 1.088755955) 11-14 2.057253821 15-16 2.061042748 15-17 2.056773890 15-18 2.057096354 20-21 2.691408665 ( 1.088651835) ( 1.090656849) ( 1.088397866) ( 1.088568507) ( 1.424232126) 21-22 1.832033323 ( 0.969470280) Bond angles 1-2-3 109.17906936 1-2-4 109.41532182 1-2-5 110.65587202 2-5-6 108.80526643 2- 5-15 109.48334131 2- 5-19 102.90838477 3- 2- 4 109.32557088 3- 2- 5 107.92396027 4-2-5 110.30866854 5-6-7 109.28059229 5-6-8 108.33157565 5-6-9 114.73247574 5-15-16 110.33431684 5-15-17 110.26663175 5-15-18 110.08391927 6- 5-15 113.18872172 6- 5-19 111.95603514 6- 9-10 109.53031455 6- 9-11 112.03157298 6- 9-20 112.28202225 7- 6- 8 107.00625630 7- 6- 9 108.10614748 8- 6- 9 109.11608884 9-11-12 110.26728101 9-11-13 110.41518687 9-11-14 110.24490033 9-20-21 109.33855089 10- 9-11 109.27540885 10- 9-20 101.08583569 11- 9-20 112.04655549 12-11-13 108.58538691 12-11-14 108.64793493 13-11-14 108.62811031 15- 5-19 109.97616973 16-15-17 108.84489687 16-15-18 108.99742702 17-15-18 108.26685119 20-21-22 100.15913287 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 174 NUMBER OF SYMMETRY AOS: 174 NUMBER OF CONTRACTIONS: 58 ( 58A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 49 ( 49A ) NUCLEAR REPULSION ENERGY 514.54386628 Eigenvalues of metric 1 0.201E+00 0.210E+00 0.225E+00 0.227E+00 0.271E+00 0.300E+00 0.349E+00 0.353E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 8.651 MB (compressed) written to integral file ( 67.8%) Node minimum: 2.884 MB, node maximum: 2.884 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 488205. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 488205 RECORD LENGTH: 524288 Memory used in sort: 1.05 MW SORT1 READ 1603864. AND WROTE 442987. INTEGRALS IN 2 RECORDS. CPU TIME: 0.05 SEC, REAL TIME: 0.10 SEC SORT2 READ 1331799. AND WROTE 1464616. INTEGRALS IN 33 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.03 SEC Node minimum: 487635. Node maximum: 488776. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.27 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER PROGRAMS * TOTAL INT CPU TIMES * 0.72 0.62 REAL TIME * 1.19 SEC DISK USED * 30.19 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 37+ 36- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.46E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 37 Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -453.15832489 1359.716576 -0.24277 -3.02146 -0.53074 0 start 2 0.000D+00 0.100D-01 -453.39459710 1356.427077 0.59689 -0.98947 -0.60409 1 diag,B 3 0.188D-01 0.416D-02 -453.44748391 1354.832599 0.76788 -0.89047 -0.52314 2 diag,B 4 0.614D-02 0.265D-02 -453.48575593 1353.903737 0.81056 -0.85275 -0.40671 3 diag,B 5 0.710D-02 0.897D-03 -453.49027441 1353.819687 0.78764 -0.86285 -0.38491 4 diag,B 6 0.229D-02 0.251D-03 -453.49059472 1353.805535 0.77830 -0.86533 -0.37947 5 diag,B 7 0.696D-03 0.519D-04 -453.49060650 1353.796082 0.77515 -0.86729 -0.37725 6 fixocc 8 0.131D-03 0.245D-04 -453.49061135 1353.795773 0.77466 -0.86744 -0.37697 7 diag,B 9 0.710D-04 0.185D-04 -453.49061610 1353.795912 0.77454 -0.86779 -0.37653 8 diag,B 10 0.819D-04 0.163D-04 -453.49062183 1353.797899 0.77535 -0.86727 -0.37665 9 orth 11 0.112D-03 0.151D-04 -453.49062556 1353.797912 0.77555 -0.86738 -0.37632 9 diag,B 12 0.767D-04 0.145D-04 -453.49063241 1353.799155 0.77603 -0.86732 -0.37587 9 diag,B 13 0.145D-03 0.139D-04 -453.49066015 1353.804682 0.77771 -0.86711 -0.37341 9 diag,B 14 0.673D-03 0.114D-04 -453.49069411 1353.813438 0.78046 -0.86662 -0.36846 9 diag,B 15 0.128D-02 0.665D-05 -453.49070207 1353.817905 0.78182 -0.86664 -0.36567 9 diag,B 16 0.692D-03 0.280D-05 -453.49070319 1353.820375 0.78242 -0.86665 -0.36431 9 diag,B 17 0.335D-03 0.826D-06 -453.49070320 1353.820565 0.78244 -0.86672 -0.36417 9 diag,B 18 0.313D-04 0.201D-06 -453.49070320 1353.820579 0.78244 -0.86671 -0.36415 9 diag,B 19 0.362D-05 0.566D-07 -453.49070320 1353.820577 0.78244 -0.86671 -0.36415 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -453.490703200942 Nuclear energy 514.54386628 One-electron energy -1644.94485777 Two-electron energy 676.91028829 Virial quotient -1.00843364 !RHF STATE 1.1 Dipole moment 0.78243758 -0.86671110 -0.36415201 Dipole moment /Debye 1.98862770 -2.20281560 -0.92552148 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.296104 -20.287018 -20.282119 -11.117286 -11.102586 -11.056207 -11.052750 -11.050263 -11.039939 -1.392375 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.280570 -1.139270 -1.023380 -0.976302 -0.916807 -0.906635 -0.767888 -0.705244 -0.631157 -0.622761 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.594594 -0.583895 -0.575502 -0.544688 -0.530352 -0.518910 -0.503135 -0.496332 -0.487402 -0.470117 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.463301 -0.452608 -0.411558 -0.355180 -0.344119 -0.334352 -0.498869 0.485034 0.531440 HOMO 37.1 -0.498869 = -13.5749eV LUMO 38.1 0.485034 = 13.1984eV LUMO-HOMO 0.983903 = 26.7734eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.27 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 4 0.76 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL RHF INT CPU TIMES * 0.96 0.23 0.62 REAL TIME * 1.74 SEC DISK USED * 73.90 MB SF USED * 0.01 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING BASIS = VDZ Recomputing integrals since basis changed Using spherical harmonics Library entry H S cc-pVDZ selected for orbital group 1 Library entry H P cc-pVDZ selected for orbital group 1 Library entry C S cc-pVDZ selected for orbital group 2 Library entry C P cc-pVDZ selected for orbital group 2 Library entry C D cc-pVDZ selected for orbital group 2 Library entry O S cc-pVDZ selected for orbital group 12 Library entry O P cc-pVDZ selected for orbital group 12 Library entry O D cc-pVDZ selected for orbital group 12 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 H 1.00 4.087807593 0.383870009 -3.836956921 2 C 6.00 4.637590768 -0.368973054 -2.004140765 3 H 1.00 5.048542146 -2.377507666 -2.193582847 4 H 1.00 6.318458027 0.609475512 -1.339976544 5 C 6.00 2.452974723 -0.072620334 -0.065145695 6 C 6.00 0.079094937 -1.369362630 -1.123739467 7 H 1.00 0.488876513 -3.361922679 -1.471742324 8 H 1.00 -0.366385944 -0.517260708 -2.948930182 9 C 6.00 -2.243466811 -1.216015163 0.583109188 10 H 1.00 -1.894608329 -2.276694884 2.320789976 11 C 6.00 -4.593483604 -2.248117053 -0.701276891 12 H 1.00 -4.299338409 -4.210334907 -1.257811447 13 H 1.00 -5.033615256 -1.148315648 -2.383484928 14 H 1.00 -6.200993932 -2.161554561 0.579625434 15 C 6.00 3.285185422 -1.133859360 2.496912510 16 H 1.00 3.503340440 -3.180412789 2.387712428 17 H 1.00 1.887724260 -0.690740648 3.939502869 18 H 1.00 5.079017178 -0.298238144 3.058651080 19 O 8.00 2.163719993 2.500019387 0.093093624 20 O 8.00 -2.630717241 1.259177590 1.557345528 21 O 8.00 -3.074859597 2.959828462 -0.480841112 22 H 1.00 -1.374808399 3.584265415 -0.756976062 Bond lengths in Bohr (Angstrom) 1-2 2.056270721 2-3 2.058878487 2-4 2.055186233 2-5 2.935996267 5-6 2.904731760 ( 1.088131601) ( 1.089511572) ( 1.087557715) ( 1.553662310) ( 1.537117845) 5-15 2.895331615 5-19 2.593681382 6- 7 2.063812607 6- 8 2.062971655 6- 9 2.886371572 ( 1.532143503) ( 1.372517075) ( 1.092122595) ( 1.091677582) ( 1.527402052) 9-10 2.065497091 9-11 2.870097706 9-20 2.688062221 11-12 2.060716141 11-13 2.057450579 ( 1.093013986) ( 1.518790293) ( 1.422461264) ( 1.090484016) ( 1.088755955) 11-14 2.057253821 15-16 2.061042748 15-17 2.056773890 15-18 2.057096354 20-21 2.691408665 ( 1.088651835) ( 1.090656849) ( 1.088397866) ( 1.088568507) ( 1.424232126) 21-22 1.832033323 ( 0.969470280) Bond angles 1-2-3 109.17906936 1-2-4 109.41532182 1-2-5 110.65587202 2-5-6 108.80526643 2- 5-15 109.48334131 2- 5-19 102.90838477 3- 2- 4 109.32557088 3- 2- 5 107.92396027 4-2-5 110.30866854 5-6-7 109.28059229 5-6-8 108.33157565 5-6-9 114.73247574 5-15-16 110.33431684 5-15-17 110.26663175 5-15-18 110.08391927 6- 5-15 113.18872172 6- 5-19 111.95603514 6- 9-10 109.53031455 6- 9-11 112.03157298 6- 9-20 112.28202225 7- 6- 8 107.00625630 7- 6- 9 108.10614748 8- 6- 9 109.11608884 9-11-12 110.26728101 9-11-13 110.41518687 9-11-14 110.24490033 9-20-21 109.33855089 10- 9-11 109.27540885 10- 9-20 101.08583569 11- 9-20 112.04655549 12-11-13 108.58538691 12-11-14 108.64793493 13-11-14 108.62811031 15- 5-19 109.97616973 16-15-17 108.84489687 16-15-18 108.99742702 17-15-18 108.26685119 20-21-22 100.15913287 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 334 NUMBER OF SYMMETRY AOS: 325 NUMBER OF CONTRACTIONS: 191 ( 191A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 49 ( 49A ) NUCLEAR REPULSION ENERGY 514.54386628 Eigenvalues of metric 1 0.156E-02 0.281E-02 0.377E-02 0.460E-02 0.549E-02 0.726E-02 0.101E-01 0.125E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 591.135 MB (compressed) written to integral file ( 44.7%) Node minimum: 185.598 MB, node maximum: 203.162 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 56043984. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 4 SEGMENT LENGTH: 15995235 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 165266277. AND WROTE 49170193. INTEGRALS IN 143 RECORDS. CPU TIME: 2.64 SEC, REAL TIME: 4.20 SEC SORT2 READ 147608104. AND WROTE 168113616. INTEGRALS IN 2124 RECORDS. CPU TIME: 0.84 SEC, REAL TIME: 1.55 SEC Node minimum: 56031760. Node maximum: 56043984. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.52 500 610 700 900 950 970 1001 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 5 0.84 700 1000 520 2100 1001 GEOM BASIS MCVARS RHF BASIS PROGRAMS * TOTAL INT RHF INT CPU TIMES * 10.31 9.35 0.23 0.62 REAL TIME * 13.91 SEC DISK USED * 2.40 GB SF USED * 0.01 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 37+ 36- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.46E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 191 Previous basis size: 58 Previous occupation: 37 Previous closed-shells: 36 Previous core-orbitals: 9 Present occupation: 37 Present closed-shells: 36 Present core-orbitals: 9 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999840 < 2.1| 2.1> = 0.999839 < 3.1| 3.1> = 0.999840 < 4.1| 4.1> = 0.999829 < 5.1| 5.1> = 0.999829 < 6.1| 6.1> = 0.999829 < 7.1| 7.1> = 0.999829 < 8.1| 8.1> = 0.999829 < 9.1| 9.1> = 0.999829 <10.1|10.1> = 0.999658 <11.1|11.1> = 0.999734 <12.1|12.1> = 0.999673 <13.1|13.1> = 0.999831 <14.1|14.1> = 0.999829 <15.1|15.1> = 0.999870 <16.1|16.1> = 0.999826 <17.1|17.1> = 0.999548 <18.1|18.1> = 0.999438 <19.1|19.1> = 0.998909 <20.1|20.1> = 0.998618 <21.1|21.1> = 0.998472 <22.1|22.1> = 0.999012 <23.1|23.1> = 0.999023 <24.1|24.1> = 0.999207 <25.1|25.1> = 0.999592 <26.1|26.1> = 0.999204 <27.1|27.1> = 0.999252 <28.1|28.1> = 0.998593 <29.1|29.1> = 0.998041 <30.1|30.1> = 0.998459 <31.1|31.1> = 0.998615 <32.1|32.1> = 0.997984 <33.1|33.1> = 0.997665 <34.1|34.1> = 0.996712 <35.1|35.1> = 0.996142 <36.1|36.1> = 0.996413 <37.1|37.1> = 0.995615 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -458.68411399 1359.418336 0.76826 -0.91716 -0.38403 0 start 2 0.000D+00 0.114D-01 -459.19287692 1350.076199 0.66708 -0.76930 -0.29962 1 diag,B 3 0.195D-01 0.261D-02 -459.24037299 1350.699163 0.84768 -1.07058 -0.39024 2 diag,B 4 0.604D-02 0.929D-03 -459.24901611 1350.194559 0.88367 -1.08077 -0.40508 3 diag,B 5 0.223D-02 0.354D-03 -459.25095763 1350.207370 0.92097 -1.13803 -0.42062 4 diag,B 6 0.104D-02 0.116D-03 -459.25119663 1350.234204 0.93267 -1.15007 -0.42548 5 diag,B 7 0.426D-03 0.258D-04 -459.25120900 1350.232200 0.93318 -1.15154 -0.42690 6 diag,B 8 0.773D-04 0.115D-04 -459.25121272 1350.237061 0.93326 -1.15187 -0.42672 7 orth 9 0.308D-04 0.681D-05 -459.25121514 1350.239109 0.93305 -1.15183 -0.42720 8 diag,B 10 0.149D-04 0.589D-05 -459.25121796 1350.238124 0.93284 -1.15179 -0.42744 9 diag,B 11 0.154D-04 0.547D-05 -459.25122239 1350.237826 0.93254 -1.15175 -0.42793 9 diag,B 12 0.251D-04 0.511D-05 -459.25122855 1350.236500 0.93217 -1.15177 -0.42856 9 diag,B 13 0.376D-04 0.478D-05 -459.25123632 1350.234837 0.93167 -1.15186 -0.42941 9 diag,B 14 0.520D-04 0.441D-05 -459.25124729 1350.232630 0.93086 -1.15201 -0.43083 9 diag,B 15 0.841D-04 0.385D-05 -459.25126052 1350.228621 0.92953 -1.15211 -0.43312 9 diag,B 16 0.131D-03 0.296D-05 -459.25126960 1350.224783 0.92804 -1.15213 -0.43571 9 diag,B 17 0.144D-03 0.182D-05 -459.25127255 1350.221640 0.92685 -1.15206 -0.43768 9 diag,B 18 0.110D-03 0.705D-06 -459.25127275 1350.220892 0.92654 -1.15207 -0.43818 9 orth 19 0.299D-04 0.278D-06 -459.25127276 1350.220743 0.92647 -1.15208 -0.43829 9 diag,B 20 0.569D-05 0.122D-06 -459.25127276 1350.220707 0.92648 -1.15208 -0.43828 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -459.251272759950 Nuclear energy 514.54386628 One-electron energy -1648.90549255 Two-electron energy 675.11035351 Virial quotient -1.00034518 !RHF STATE 1.1 Dipole moment 0.92647991 -1.15207644 -0.43827761 Dipole moment /Debye 2.35472281 -2.92809443 -1.11391760 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.608884 -20.607189 -20.601996 -11.300700 -11.287394 -11.242272 -11.234672 -11.232828 -11.220369 -1.473586 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.360880 -1.216357 -1.075335 -1.022954 -0.955565 -0.946388 -0.818889 -0.761261 -0.708316 -0.685752 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.657918 -0.638607 -0.626342 -0.597760 -0.565816 -0.561856 -0.558790 -0.553722 -0.541245 -0.532103 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.523824 -0.511485 -0.479726 -0.458274 -0.443546 -0.430471 -0.598621 0.166214 0.198551 HOMO 37.1 -0.598621 = -16.2893eV LUMO 38.1 0.166214 = 4.5229eV LUMO-HOMO 0.764834 = 20.8122eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.52 500 610 700 900 950 970 1001 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 6 1.90 700 1000 520 2100 1001 2101 GEOM BASIS MCVARS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT CPU TIMES * 22.99 12.68 9.35 0.23 0.62 REAL TIME * 28.55 SEC DISK USED * 2.42 GB SF USED * 0.15 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING BASIS = VDZ-F12 Recomputing integrals since basis changed Using spherical harmonics Library entry H S cc-pVDZ-F12 selected for orbital group 1 Library entry H P cc-pVDZ-F12 selected for orbital group 1 Library entry C S cc-pVDZ-F12 selected for orbital group 2 Library entry C P cc-pVDZ-F12 selected for orbital group 2 Library entry C D cc-pVDZ-F12 selected for orbital group 2 Library entry O S cc-pVDZ-F12 selected for orbital group 12 Library entry O P cc-pVDZ-F12 selected for orbital group 12 Library entry O D cc-pVDZ-F12 selected for orbital group 12 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 H 1.00 4.087807593 0.383870009 -3.836956921 2 C 6.00 4.637590768 -0.368973054 -2.004140765 3 H 1.00 5.048542146 -2.377507666 -2.193582847 4 H 1.00 6.318458027 0.609475512 -1.339976544 5 C 6.00 2.452974723 -0.072620334 -0.065145695 6 C 6.00 0.079094937 -1.369362630 -1.123739467 7 H 1.00 0.488876513 -3.361922679 -1.471742324 8 H 1.00 -0.366385944 -0.517260708 -2.948930182 9 C 6.00 -2.243466811 -1.216015163 0.583109188 10 H 1.00 -1.894608329 -2.276694884 2.320789976 11 C 6.00 -4.593483604 -2.248117053 -0.701276891 12 H 1.00 -4.299338409 -4.210334907 -1.257811447 13 H 1.00 -5.033615256 -1.148315648 -2.383484928 14 H 1.00 -6.200993932 -2.161554561 0.579625434 15 C 6.00 3.285185422 -1.133859360 2.496912510 16 H 1.00 3.503340440 -3.180412789 2.387712428 17 H 1.00 1.887724260 -0.690740648 3.939502869 18 H 1.00 5.079017178 -0.298238144 3.058651080 19 O 8.00 2.163719993 2.500019387 0.093093624 20 O 8.00 -2.630717241 1.259177590 1.557345528 21 O 8.00 -3.074859597 2.959828462 -0.480841112 22 H 1.00 -1.374808399 3.584265415 -0.756976062 Bond lengths in Bohr (Angstrom) 1-2 2.056270721 2-3 2.058878487 2-4 2.055186233 2-5 2.935996267 5-6 2.904731760 ( 1.088131601) ( 1.089511572) ( 1.087557715) ( 1.553662310) ( 1.537117845) 5-15 2.895331615 5-19 2.593681382 6- 7 2.063812607 6- 8 2.062971655 6- 9 2.886371572 ( 1.532143503) ( 1.372517075) ( 1.092122595) ( 1.091677582) ( 1.527402052) 9-10 2.065497091 9-11 2.870097706 9-20 2.688062221 11-12 2.060716141 11-13 2.057450579 ( 1.093013986) ( 1.518790293) ( 1.422461264) ( 1.090484016) ( 1.088755955) 11-14 2.057253821 15-16 2.061042748 15-17 2.056773890 15-18 2.057096354 20-21 2.691408665 ( 1.088651835) ( 1.090656849) ( 1.088397866) ( 1.088568507) ( 1.424232126) 21-22 1.832033323 ( 0.969470280) Bond angles 1-2-3 109.17906936 1-2-4 109.41532182 1-2-5 110.65587202 2-5-6 108.80526643 2- 5-15 109.48334131 2- 5-19 102.90838477 3- 2- 4 109.32557088 3- 2- 5 107.92396027 4-2-5 110.30866854 5-6-7 109.28059229 5-6-8 108.33157565 5-6-9 114.73247574 5-15-16 110.33431684 5-15-17 110.26663175 5-15-18 110.08391927 6- 5-15 113.18872172 6- 5-19 111.95603514 6- 9-10 109.53031455 6- 9-11 112.03157298 6- 9-20 112.28202225 7- 6- 8 107.00625630 7- 6- 9 108.10614748 8- 6- 9 109.11608884 9-11-12 110.26728101 9-11-13 110.41518687 9-11-14 110.24490033 9-20-21 109.33855089 10- 9-11 109.27540885 10- 9-20 101.08583569 11- 9-20 112.04655549 12-11-13 108.58538691 12-11-14 108.64793493 13-11-14 108.62811031 15- 5-19 109.97616973 16-15-17 108.84489687 16-15-18 108.99742702 17-15-18 108.26685119 20-21-22 100.15913287 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 512 NUMBER OF SYMMETRY AOS: 494 NUMBER OF CONTRACTIONS: 387 ( 387A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 49 ( 49A ) NUCLEAR REPULSION ENERGY 514.54386628 Eigenvalues of metric 1 0.272E-04 0.469E-04 0.108E-03 0.135E-03 0.181E-03 0.206E-03 0.311E-03 0.346E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 10927.997 MB (compressed) written to integral file ( 44.9%) Node minimum: 3362.521 MB, node maximum: 3809.477 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 939488553. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 30 SEGMENT LENGTH: 31997262 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 3043739637. AND WROTE 827627503. INTEGRALS IN 2381 RECORDS. CPU TIME: 50.61 SEC, REAL TIME: 82.65 SEC SORT2 READ 2489083416. AND WROTE 2818390581. INTEGRALS IN 38481 RECORDS. CPU TIME: 15.94 SEC, REAL TIME: 28.57 SEC Node minimum: 939438501. Node maximum: 939488553. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.67 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 7 2.41 700 1000 520 2100 1001 2101 1002 GEOM BASIS MCVARS RHF BASIS RHF BASIS PROGRAMS * TOTAL INT RHF INT RHF INT CPU TIMES * 127.81 104.82 12.68 9.35 0.23 0.62 REAL TIME * 182.81 SEC DISK USED * 40.78 GB SF USED * 0.15 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 37+ 36- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.46E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 387 Previous basis size: 191 Previous occupation: 37 Previous closed-shells: 36 Previous core-orbitals: 9 Present occupation: 37 Present closed-shells: 36 Present core-orbitals: 9 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999998 < 2.1| 2.1> = 0.999998 < 3.1| 3.1> = 0.999998 < 4.1| 4.1> = 0.999999 < 5.1| 5.1> = 0.999999 < 6.1| 6.1> = 0.999999 < 7.1| 7.1> = 0.999999 < 8.1| 8.1> = 0.999999 < 9.1| 9.1> = 0.999999 <10.1|10.1> = 0.999960 <11.1|11.1> = 0.999951 <12.1|12.1> = 0.999952 <13.1|13.1> = 0.999949 <14.1|14.1> = 0.999951 <15.1|15.1> = 0.999955 <16.1|16.1> = 0.999952 <17.1|17.1> = 0.999939 <18.1|18.1> = 0.999930 <19.1|19.1> = 0.999908 <20.1|20.1> = 0.999922 <21.1|21.1> = 0.999908 <22.1|22.1> = 0.999916 <23.1|23.1> = 0.999910 <24.1|24.1> = 0.999901 <25.1|25.1> = 0.999915 <26.1|26.1> = 0.999909 <27.1|27.1> = 0.999922 <28.1|28.1> = 0.999912 <29.1|29.1> = 0.999885 <30.1|30.1> = 0.999917 <31.1|31.1> = 0.999911 <32.1|32.1> = 0.999900 <33.1|33.1> = 0.999871 <34.1|34.1> = 0.999846 <35.1|35.1> = 0.999845 <36.1|36.1> = 0.999850 <37.1|37.1> = 0.999849 Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -459.32656375 1350.222413 0.92570 -1.15335 -0.43759 0 start 2 0.000D+00 0.274D-02 -459.37050734 1350.736220 0.90065 -1.13387 -0.41102 1 diag,B 3 0.861D-02 0.429D-03 -459.37327099 1350.368095 0.89885 -1.14899 -0.41124 2 diag,B 4 0.211D-02 0.946D-04 -459.37357987 1350.343692 0.90567 -1.17510 -0.41551 3 diag,B 5 0.551D-03 0.296D-04 -459.37361586 1350.277684 0.90865 -1.18595 -0.41710 4 diag,B 6 0.153D-03 0.102D-04 -459.37362007 1350.281810 0.91041 -1.19109 -0.41862 5 diag,B 7 0.627D-04 0.370D-05 -459.37362071 1350.281703 0.91086 -1.19239 -0.41853 6 diag,B 8 0.246D-04 0.193D-05 -459.37362098 1350.281681 0.91095 -1.19285 -0.41870 7 orth 9 0.965D-05 0.125D-05 -459.37362120 1350.281845 0.91095 -1.19299 -0.41869 8 diag,B 10 0.350D-05 0.113D-05 -459.37362143 1350.281723 0.91089 -1.19304 -0.41872 9 diag,B 11 0.294D-05 0.109D-05 -459.37362179 1350.281463 0.91082 -1.19309 -0.41880 9 diag,B 12 0.377D-05 0.105D-05 -459.37362292 1350.280800 0.91057 -1.19315 -0.41913 9 diag,B 13 0.126D-04 0.937D-06 -459.37362500 1350.279158 0.90996 -1.19320 -0.41996 9 diag,B 14 0.294D-04 0.676D-06 -459.37362643 1350.277239 0.90917 -1.19323 -0.42102 9 diag,B 15 0.365D-04 0.349D-06 -459.37362666 1350.276414 0.90881 -1.19327 -0.42147 9 diag,B 16 0.161D-04 0.184D-06 -459.37362669 1350.276187 0.90872 -1.19329 -0.42160 9 diag,B 17 0.451D-05 0.113D-06 -459.37362669 1350.276200 0.90872 -1.19329 -0.42161 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -459.373626688817 Nuclear energy 514.54386628 One-electron energy -1649.05559299 Two-electron energy 675.13810002 Virial quotient -1.00093154 !RHF STATE 1.1 Dipole moment 0.90872258 -1.19328823 -0.42160621 Dipole moment /Debye 2.30959113 -3.03283751 -1.07154591 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.610343 -20.608821 -20.604561 -11.302209 -11.287453 -11.235818 -11.231881 -11.226491 -11.214738 -1.475416 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.361196 -1.218438 -1.075418 -1.023219 -0.955195 -0.946446 -0.820583 -0.763405 -0.712286 -0.688480 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.660951 -0.640652 -0.628579 -0.601127 -0.568401 -0.564146 -0.560794 -0.556049 -0.544124 -0.534191 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.526139 -0.513485 -0.482802 -0.462871 -0.446972 -0.434306 -0.603430 0.041133 0.051505 HOMO 37.1 -0.603430 = -16.4202eV LUMO 38.1 0.041133 = 1.1193eV LUMO-HOMO 0.644563 = 17.5394eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.67 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 8 6.65 700 1000 520 2100 1001 2101 1002 2102 GEOM BASIS MCVARS RHF BASIS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT RHF INT CPU TIMES * 377.79 249.98 104.82 12.68 9.35 0.23 0.62 REAL TIME * 511.83 SEC DISK USED * 40.86 GB SF USED * 0.60 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * CCSD (Restricted open-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Density fitting integral evaluation by F.R. Manby, 2003,2007, G. Knizia, 2010 Basis set CC-PVDZ/JKFIT generated. Number of basis functions: 929 Basis set CC-PVDZ-F12/OPTRI generated. Number of basis functions: 880 Basis set AUG-CC-PVDZ/MP2FIT generated. Number of basis functions: 947 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.46D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 9 ( 9 ) Number of closed-shell orbitals: 27 ( 27 ) Number of active orbitals: 1 ( 1 ) Number of external orbitals: 350 ( 350 ) Memory could be reduced to 1997.74 Mwords without degradation in triples Number of N-1 electron functions: 55 Number of N-2 electron functions: 1485 Number of singly external CSFs: 19305 Number of doubly external CSFs: 137918781 Total number of CSFs: 137938086 Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Integral transformation finished. Total CPU: 352.55 sec, npass= 1 Memory used: 942.60 MW Geminal basis: OPTFULL GEM_TYPE=SLATER BETA=0.9 NGEM=6 Optimizing Gaussian exponents for each gem_beta Geminal optimization for beta= 0.9000 Weight function: m=0, omega= 1.3652 Augmented Hessian optimization of geminal fit. Trust ratio= 0.40000 Convergence reached after 14 iterations. Final gradient= 6.72D-17, Step= 1.63D-07, Delta= 1.32D-09 Alpha: 0.16713 0.72638 2.57315 8.59263 32.33955 179.26007 Coeff: 0.29008 0.30523 0.17630 0.10448 0.06448 0.03994 WFN_F12=FIX,EG DECOUPLE_EXPL=F HYBRID=0 NOX=F SEMIINT_F12=T CORE_SINGLES=F AO(A)-basis ORBITAL loaded. Number of functions: 387 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 880 DF-basis CC-PVDZ/JKFIT loaded. Number of functions: 929 Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 THRSW= 1.00D-05 THROV= 1.00D-12 THRF12= 1.00D-08 CPU time for one-electron matrices 21.18 sec Construction of ABS: Pseudo-inverse stability 1.92E-10 Smallest eigenvalue of S 2.25E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.50E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 2.25E-05 (threshold= 2.25E-05, 0 functions deleted, 880 kept) Construction of CABS: Pseudo-inverse stability 8.82E-10 Smallest eigenvalue of S 1.69E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.69E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.69E-06 (threshold= 1.69E-06, 0 functions deleted, 880 kept) CPU time for basis constructions 1.62 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 2.09 sec TOTAL ALPHA BETA Singles Contributions MO -0.003565025 -0.001781601 -0.001783424 Singles Contributions CABS -0.019957201 -0.010261768 -0.009695433 Pure DF-RHF relaxation -0.019649843 CPU time for singles 6.02 sec AO(A)-basis ORBITAL loaded. Number of functions: 387 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 880 DF-basis AUG-CC-PVDZ/MP2FIT loaded. Number of functions: 947 Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 THRSW= 1.00D-05 THROV= 1.00D-12 THRF12= 1.00D-08 CPU time for transformed integrals 581.69 sec CPU time for F12 matrices 211.60 sec Diagonal F12 ansatz with fixed amplitudes: TS= 0.5000 TT= 0.2500 TN= 0.3750 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE VAR CPU MICRO DIIS 1 1.46690058 -1.91052465 -461.30380119 -1.9302E+00 4.65E-01 8.58 1 1 1 0 0 2 1.46739513 -1.91059786 -461.30387439 -7.3202E-05 1.23E-04 44.20 0 0 0 1 1 3 1.46765736 -1.91092504 -461.30420157 -3.2718E-04 9.87E-07 93.57 0 0 0 2 2 4 1.46766383 -1.91092715 -461.30420368 -2.1073E-06 6.35E-09 150.91 0 0 0 3 3 5 1.46766455 -1.91092716 -461.30420369 -1.3417E-08 6.18E-11 217.30 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.47085373 -1.92106960 -461.31434613 -1.0142E-02 4.63E-04 263.48 1 1 1 1 1 7 1.47085143 -1.92107108 -461.31434761 -1.4807E-06 2.01E-08 313.82 1 1 1 2 2 8 1.47085194 -1.92107077 -461.31434730 3.1030E-07 5.60E-11 370.57 1 1 1 3 3 CPU time for iterative RMP2-F12 370.57 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.329005139 -0.288360968 -0.021601080 -0.019043091 RMP2-F12/3*C(FIX) -0.318861532 -0.281017430 -0.020138485 -0.017705617 RMP2-F12/3*C(DX) -0.322379393 -0.284441510 -0.020197859 -0.017740024 RMP2-F12/3*C(FIX,DX) -0.351757695 -0.313045909 -0.020698516 -0.018013269 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.588500604 -1.196595054 -0.202996568 -0.188908983 RMP2-F12/3C(FIX) -1.917505744 -1.484956021 -0.224597648 -0.207952074 RMP2-F12/3*C(FIX) -1.907362136 -1.477612484 -0.223135052 -0.206614600 RMP2-F12/3*C(DX) -1.910879997 -1.481036564 -0.223194426 -0.206649007 RMP2-F12/3*C(FIX,DX) -1.940258299 -1.509640963 -0.223695083 -0.206922252 Reference energy -459.373626688812 CABS relaxation correction to RHF -0.019649842834 New reference energy -459.393276531647 RMP2-F12 singles (MO) energy -0.003565025192 RMP2-F12 pair energy -1.917505743640 RMP2-F12 correlation energy -1.921070768832 RMP2-F12/3C(FIX) energy -461.314347300479 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.46263468 -1.58656442 -460.96019111 -1.58656442 -0.00537596 0.94D-05 0.20D-02 1 1 1626.65 2 1.46727106 -1.59233640 -460.96596309 -0.00577198 -0.00000631 0.30D-06 0.26D-05 2 2 1671.80 3 1.46736810 -1.59240320 -460.96602989 -0.00006681 -0.00000004 0.16D-07 0.11D-07 3 3 1726.54 4 1.46736874 -1.59240289 -460.96602958 0.00000031 0.00000000 0.52D-09 0.11D-09 4 4 1783.47 Norm of t1 vector: 0.03201869 S-energy: -0.00297179 T1 diagnostic: 0.00032557 Norm of t2 vector: 0.68289351 P-energy: -1.58943110 Alpha-Beta: -1.19815208 Alpha-Alpha: -0.20286085 Beta-Beta: -0.18841817 Spin contamination 0.00000000 Reference energy -459.393276531649 RHF-RMP2 correlation energy -1.592402888696 !RHF-RMP2 energy -460.985679420344 (NB above energy spin projected) Starting RCCSD calculation ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.47135863 -1.58183868 -460.95546537 -1.58183868 -0.04376390 0.77D-02 0.80D-02 1 1 4408.83 2 1.50871562 -1.62150047 -460.99512716 -0.03966180 -0.00373766 0.39D-03 0.11D-02 2 2 9439.51 3 1.52518800 -1.63048435 -461.00411104 -0.00898387 -0.00053019 0.33D-03 0.79D-04 3 3 13683.04 4 1.53267286 -1.63341692 -461.00704361 -0.00293258 -0.00013136 0.77D-04 0.24D-04 4 4 17830.28 5 1.53709863 -1.63413081 -461.00775750 -0.00071389 -0.00004728 0.46D-04 0.37D-05 5 5 20606.78 6 1.54009411 -1.63440955 -461.00803623 -0.00027874 -0.00001210 0.88D-05 0.18D-05 6 6 24439.27 7 1.54208979 -1.63460887 -461.00823556 -0.00019932 -0.00000251 0.21D-05 0.32D-06 6 1 27028.08 8 1.54252354 -1.63464131 -461.00826800 -0.00003244 -0.00000071 0.51D-06 0.12D-06 6 2 29425.03 9 1.54276846 -1.63465415 -461.00828084 -0.00001284 -0.00000025 0.23D-06 0.23D-07 6 3 32515.88 10 1.54284152 -1.63466040 -461.00828709 -0.00000625 -0.00000010 0.96D-07 0.93D-08 6 4 35282.77 11 1.54284663 -1.63465330 -461.00827999 0.00000710 -0.00000006 0.58D-07 0.37D-08 6 6 37728.34 12 1.54287383 -1.63465299 -461.00827967 0.00000032 -0.00000004 0.42D-07 0.19D-08 6 5 41440.18 13 1.54288428 -1.63465249 -461.00827918 0.00000049 -0.00000003 0.33D-07 0.14D-08 6 1 43849.99 14 1.54291024 -1.63465425 -461.00828094 -0.00000175 -0.00000002 0.23D-07 0.11D-08 6 2 46297.52 15 1.54290796 -1.63465398 -461.00828067 0.00000027 -0.00000001 0.13D-07 0.91D-09 6 4 50097.72 16 1.54291204 -1.63465184 -461.00827853 0.00000214 -0.00000001 0.55D-08 0.60D-09 6 3 54844.95 17 1.54291636 -1.63465143 -461.00827812 0.00000041 0.00000000 0.24D-08 0.37D-09 6 5 58274.64 Norm of t1 vector: 0.16918404 S-energy: -0.00367033 T1 diagnostic: 0.01553812 D1 diagnostic: 0.08149243 Norm of t2 vector: 0.71714233 P-energy: -1.63098110 Alpha-Beta: -1.27261200 Alpha-Alpha: -0.18510313 Beta-Beta: -0.17326597 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 23 1 1 0.05212802 27 1 1 -0.05258530 Spin contamination 0.00000000 Memory could be reduced to 2194.29 Mwords without degradation in triples RESULTS ======= Reference energy -459.373626688814 CABS relaxation correction to RHF -0.019649842834 New reference energy -459.393276531649 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.003670330405 RCCSD-F12a pair energy -1.949149912260 RCCSD-F12a correlation energy -1.952820242665 Triples (T) contribution -0.064584052115 Total correlation energy -2.017404294780 RHF-RCCSD-F12a energy -461.346096774314 RHF-RCCSD[T]-F12a energy -461.413410416045 RHF-RCCSD-T-F12a energy -461.409705899637 !RHF-RCCSD(T)-F12a energy -461.410680826429 Program statistics: Available memory in ccsd: 2659993348 Min. memory needed in ccsd: 377725343 Max. memory used in ccsd: 556504952 Max. memory used in cckext: 454017338 (17 integral passes) Max. memory used in cckint: 942598958 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 18.69 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 960(1) T V H0 H01 AOSYM SMH MOLCAS OPER ABASIS 2 9 8.46 700 1000 520 2100 1001 2101 1002 2102 7360 GEOM BASIS MCVARS RHF BASIS RHF BASIS RHF F12ABS PROGRAMS * TOTAL F12A RHF INT RHF INT RHF INT CPU TIMES * 164321.52 163943.72 249.98 104.82 12.68 9.35 0.23 0.62 REAL TIME * 179984.11 SEC DISK USED * 93.50 GB SF USED * 122.46 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -461.41068083 -459.37362669 -459.25127276 -453.49070320 ********************************************************************************************************************************** Variable memory released