Primary working directories : /scratch/9507049 Secondary working directories : /scratch/9507049 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/methyl/25-mhhp/ts-15/avtz/f12/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/methyl/25-mhhp/ts-15/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 node118.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 C -2.0285697409 -1.3090142254 -0.5232428378 H -2.2903355702 -1.1895662132 -1.5753974413 H -1.3568275936 -2.1642631856 -0.4341597037 H -2.935878142 -1.522659832 0.0401575696 C -1.3647139938 -0.0471201861 0.0245530366 C -0.0991770535 0.2610783404 -0.7576991716 H -0.2376733894 0.2587573091 -1.837582226 H 0.686363707 -0.8207003427 -0.5877141011 C 0.8407468089 1.3108069809 -0.2274401685 H 0.5145356962 1.6264653389 0.7625699883 H 0.8653866338 2.1846353211 -0.8827284062 C 2.2769639156 0.7671199604 -0.1059398323 H 2.7322561064 0.6183643318 -1.0877052743 H 2.90008218 1.4287551815 0.4938001056 C -2.3273440331 1.1366802551 -0.0413094447 H -1.8614858127 2.0334111151 0.3653111221 H -2.6281579751 1.3306167152 -1.0706056294 H -3.2166178815 0.915347831 0.5486632935 O -1.0603853403 -0.2145951699 1.403834032 H -0.3820465076 -0.8890852473 1.4916400447 O 2.2458238843 -0.4602219885 0.5888527587 O 1.6623911014 -1.4030592899 -0.2517957142 } basis=sto-3g rhf basis=vdz rhf basis=vdz-f12 rhf rccsd(t)-f12a,gem_beta=0.9 Variables initialized (766), CPU time= 0.00 sec Commands initialized (545), CPU time= 0.01 sec, 513 directives. Default parameters read. Elapsed time= 0.25 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/node118.steno.dcsc.ku.dk(x86_64) 64 bit mpp version DATE: 06-Apr-18 TIME: 10:55:27 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 1995000000 words, buffer space 230000 words SETTING BASIS = STO-3G Recomputing integrals since basis changed Using spherical harmonics Library entry C S STO-3G selected for orbital group 1 Library entry C P STO-3G selected for orbital group 1 Library entry H S STO-3G selected for orbital group 2 Library entry O S STO-3G selected for orbital group 11 Library entry O P STO-3G selected for orbital group 11 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 C 6.00 -3.833441249 -2.473678388 -0.988785664 2 H 1.00 -4.328106977 -2.247954358 -2.977069712 3 H 1.00 -2.564032559 -4.089864697 -0.820442937 4 H 1.00 -5.548005644 -2.877410074 0.075886809 5 C 6.00 -2.578935696 -0.089044247 0.046398515 6 C 6.00 -0.187417470 0.493366562 -1.431843924 7 H 1.00 -0.449137615 0.488980449 -3.472527151 8 H 1.00 1.297039433 -1.550898884 -1.110618695 9 C 6.00 1.588781215 2.477066205 -0.429799630 10 H 1.00 0.972331551 3.073574053 1.441048434 11 H 1.00 1.635343736 4.128362454 -1.668114936 12 C 6.00 4.302838212 1.449646635 -0.200197269 13 H 1.00 5.163215762 1.168539237 -2.055465080 14 H 1.00 5.480361079 2.699956002 0.933146963 15 C 6.00 -4.398042836 2.148014381 -0.078063537 16 H 1.00 -3.517698384 3.842590120 0.690337974 17 H 1.00 -4.966498803 2.514501178 -2.023151434 18 H 1.00 -6.078526865 1.729756716 1.036823363 19 O 8.00 -2.003837887 -0.405526100 2.652861854 20 H 1.00 -0.721963269 -1.680127625 2.818791171 21 O 8.00 4.243992081 -0.869693518 1.112770446 22 O 8.00 3.141463905 -2.651397804 -0.475824941 Bond lengths in Bohr (Angstrom) 1-2 2.061290610 1-3 2.061988332 1-4 2.058217144 1-5 2.886497956 5-6 2.871195306 ( 1.090788012) ( 1.091157230) ( 1.089161604) ( 1.527468932) ( 1.519371119) 5-15 2.886013322 5-19 2.687852190 6- 7 2.057402417 6- 8 2.546727146 6- 9 2.845002427 ( 1.527212475) ( 1.422350120) ( 1.088730469) ( 1.347669963) ( 1.505510444) 8-22 2.239634483 9-10 2.058131259 9-11 2.064551324 9-12 2.911084609 12-13 2.064289114 ( 1.185163525) ( 1.089116155) ( 1.092513507) ( 1.540479628) ( 1.092374752) 12-14 2.057742152 12-21 2.665836798 15-16 2.058405736 15-17 2.059325542 15-18 2.059596768 ( 1.088910249) ( 1.410700076) ( 1.089261402) ( 1.089748143) ( 1.089891669) 19-20 1.815308272 21-22 2.629386591 ( 0.960619765) ( 1.391411458) Bond angles 1- 5- 6 110.17811392 1- 5-15 110.54591884 1- 5-19 110.08948444 2- 1- 3 108.19891095 2-1-4 108.69486098 2-1-5 111.08537326 3-1-4 108.47295694 3-1-5 110.52938521 4-1-5 109.79072834 5-6-7 113.84598466 5-6-8 104.93617316 5-6-9 118.69313861 5-15-16 110.63752904 5-15-17 110.65093405 5-15-18 109.48360464 5-19-20 108.80813201 6- 5-15 110.21700901 6- 5-19 110.17756418 6- 8-22 155.53421878 6- 9-10 109.58783431 6- 9-11 111.13175492 6- 9-12 111.33135393 7- 6- 8 101.39342988 7- 6- 9 115.48379519 8- 6- 9 98.70547507 8-22-21 100.57953159 9-12-13 111.45421952 9-12-14 111.25402038 9-12-21 108.98532229 10- 9-11 108.67252409 10- 9-12 108.04977591 11- 9-12 107.97296665 12-21-22 107.53155468 13-12-14 109.83056247 13-12-21 109.47343286 14-12-21 105.66456747 15- 5-19 105.54249357 16-15-17 108.91347944 16-15-18 108.30465124 17-15-18 108.79581044 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 512.33916735 Eigenvalues of metric 1 0.200E+00 0.210E+00 0.224E+00 0.241E+00 0.268E+00 0.299E+00 0.336E+00 0.348E+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 ( 66.6%) 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 1603845. AND WROTE 442046. INTEGRALS IN 2 RECORDS. CPU TIME: 0.04 SEC, REAL TIME: 0.07 SEC SORT2 READ 1315501. AND WROTE 1464616. INTEGRALS IN 33 RECORDS. CPU TIME: 0.02 SEC, REAL TIME: 0.02 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 * 0.67 0.58 REAL TIME * 1.35 SEC DISK USED * 30.10 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 -453.28497259 1355.172413 0.10172 1.20473 -1.23358 0 start 2 0.000D+00 0.882D-02 -453.39405385 1350.924767 -0.03151 0.66465 -0.82712 1 diag,B 3 0.138D-01 0.226D-02 -453.40600491 1349.650861 -0.05356 0.54561 -0.74781 2 diag,B 4 0.390D-02 0.945D-03 -453.41045832 1349.376663 -0.05569 0.47646 -0.74002 3 diag,B 5 0.230D-02 0.497D-03 -453.41232024 1349.331426 -0.05346 0.46328 -0.73769 4 diag,B 6 0.145D-02 0.303D-03 -453.41340586 1349.318616 -0.03030 0.44650 -0.72797 5 diag,B 7 0.152D-02 0.149D-03 -453.41360375 1349.299997 -0.01533 0.43971 -0.72445 6 fixocc 8 0.514D-03 0.106D-03 -453.41378521 1349.292794 0.01203 0.42639 -0.71930 7 diag,B 9 0.690D-03 0.629D-04 -453.41386147 1349.290342 0.03411 0.41626 -0.71630 8 diag,B 10 0.522D-03 0.297D-04 -453.41388021 1349.285197 0.04933 0.40885 -0.71297 9 orth 11 0.348D-03 0.922D-05 -453.41388095 1349.283779 0.05236 0.40697 -0.71265 9 diag,B 12 0.703D-04 0.284D-05 -453.41388099 1349.283479 0.05256 0.40684 -0.71251 9 diag,B 13 0.923D-05 0.128D-05 -453.41388100 1349.283530 0.05267 0.40677 -0.71247 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -453.413880999364 Nuclear energy 512.33916735 One-electron energy -1640.39481353 Two-electron energy 674.64176517 Virial quotient -1.00838740 !RHF STATE 1.1 Dipole moment 0.05267309 0.40677445 -0.71246656 Dipole moment /Debye 0.13387288 1.03384981 -1.81079075 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.338345 -20.332528 -20.239020 -11.114597 -11.103169 -11.058125 -11.038117 -11.037007 -11.031151 -1.429701 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.289078 -1.126427 -1.043110 -0.988518 -0.904756 -0.864367 -0.789317 -0.717798 -0.651036 -0.636194 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598403 -0.592360 -0.568898 -0.553437 -0.532213 -0.513512 -0.498873 -0.493885 -0.468732 -0.458353 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.456819 -0.434912 -0.417773 -0.385667 -0.347045 -0.341871 -0.321081 0.474593 0.530595 HOMO 37.1 -0.321081 = -8.7371eV LUMO 38.1 0.474593 = 12.9143eV LUMO-HOMO 0.795675 = 21.6514eV ********************************************************************************************************************************** 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 * 0.84 0.17 0.58 REAL TIME * 1.67 SEC DISK USED * 73.81 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 C S cc-pVDZ selected for orbital group 1 Library entry C P cc-pVDZ selected for orbital group 1 Library entry C D cc-pVDZ selected for orbital group 1 Library entry H S cc-pVDZ selected for orbital group 2 Library entry H P cc-pVDZ selected for orbital group 2 Library entry O S cc-pVDZ selected for orbital group 11 Library entry O P cc-pVDZ selected for orbital group 11 Library entry O D cc-pVDZ selected for orbital group 11 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 C 6.00 -3.833441249 -2.473678388 -0.988785664 2 H 1.00 -4.328106977 -2.247954358 -2.977069712 3 H 1.00 -2.564032559 -4.089864697 -0.820442937 4 H 1.00 -5.548005644 -2.877410074 0.075886809 5 C 6.00 -2.578935696 -0.089044247 0.046398515 6 C 6.00 -0.187417470 0.493366562 -1.431843924 7 H 1.00 -0.449137615 0.488980449 -3.472527151 8 H 1.00 1.297039433 -1.550898884 -1.110618695 9 C 6.00 1.588781215 2.477066205 -0.429799630 10 H 1.00 0.972331551 3.073574053 1.441048434 11 H 1.00 1.635343736 4.128362454 -1.668114936 12 C 6.00 4.302838212 1.449646635 -0.200197269 13 H 1.00 5.163215762 1.168539237 -2.055465080 14 H 1.00 5.480361079 2.699956002 0.933146963 15 C 6.00 -4.398042836 2.148014381 -0.078063537 16 H 1.00 -3.517698384 3.842590120 0.690337974 17 H 1.00 -4.966498803 2.514501178 -2.023151434 18 H 1.00 -6.078526865 1.729756716 1.036823363 19 O 8.00 -2.003837887 -0.405526100 2.652861854 20 H 1.00 -0.721963269 -1.680127625 2.818791171 21 O 8.00 4.243992081 -0.869693518 1.112770446 22 O 8.00 3.141463905 -2.651397804 -0.475824941 Bond lengths in Bohr (Angstrom) 1-2 2.061290610 1-3 2.061988332 1-4 2.058217144 1-5 2.886497956 5-6 2.871195306 ( 1.090788012) ( 1.091157230) ( 1.089161604) ( 1.527468932) ( 1.519371119) 5-15 2.886013322 5-19 2.687852190 6- 7 2.057402417 6- 8 2.546727146 6- 9 2.845002427 ( 1.527212475) ( 1.422350120) ( 1.088730469) ( 1.347669963) ( 1.505510444) 8-22 2.239634483 9-10 2.058131259 9-11 2.064551324 9-12 2.911084609 12-13 2.064289114 ( 1.185163525) ( 1.089116155) ( 1.092513507) ( 1.540479628) ( 1.092374752) 12-14 2.057742152 12-21 2.665836798 15-16 2.058405736 15-17 2.059325542 15-18 2.059596768 ( 1.088910249) ( 1.410700076) ( 1.089261402) ( 1.089748143) ( 1.089891669) 19-20 1.815308272 21-22 2.629386591 ( 0.960619765) ( 1.391411458) Bond angles 1- 5- 6 110.17811392 1- 5-15 110.54591884 1- 5-19 110.08948444 2- 1- 3 108.19891095 2-1-4 108.69486098 2-1-5 111.08537326 3-1-4 108.47295694 3-1-5 110.52938521 4-1-5 109.79072834 5-6-7 113.84598466 5-6-8 104.93617316 5-6-9 118.69313861 5-15-16 110.63752904 5-15-17 110.65093405 5-15-18 109.48360464 5-19-20 108.80813201 6- 5-15 110.21700901 6- 5-19 110.17756418 6- 8-22 155.53421878 6- 9-10 109.58783431 6- 9-11 111.13175492 6- 9-12 111.33135393 7- 6- 8 101.39342988 7- 6- 9 115.48379519 8- 6- 9 98.70547507 8-22-21 100.57953159 9-12-13 111.45421952 9-12-14 111.25402038 9-12-21 108.98532229 10- 9-11 108.67252409 10- 9-12 108.04977591 11- 9-12 107.97296665 12-21-22 107.53155468 13-12-14 109.83056247 13-12-21 109.47343286 14-12-21 105.66456747 15- 5-19 105.54249357 16-15-17 108.91347944 16-15-18 108.30465124 17-15-18 108.79581044 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 512.33916735 Eigenvalues of metric 1 0.166E-02 0.262E-02 0.414E-02 0.442E-02 0.625E-02 0.627E-02 0.112E-01 0.117E-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 ( 44.6%) Node minimum: 194.773 MB, node maximum: 200.540 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 165698830. AND WROTE 49242980. INTEGRALS IN 142 RECORDS. CPU TIME: 2.43 SEC, REAL TIME: 3.09 SEC SORT2 READ 147585402. AND WROTE 168113616. INTEGRALS IN 2241 RECORDS. CPU TIME: 0.81 SEC, REAL TIME: 1.29 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 * 9.66 8.82 0.17 0.58 REAL TIME * 12.00 SEC DISK USED * 2.37 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> = 0.999840 < 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> = 0.999651 <11.1|11.1> = 0.999766 <12.1|12.1> = 0.999595 <13.1|13.1> = 0.999859 <14.1|14.1> = 0.999825 <15.1|15.1> = 0.999862 <16.1|16.1> = 0.999700 <17.1|17.1> = 0.999578 <18.1|18.1> = 0.999407 <19.1|19.1> = 0.998654 <20.1|20.1> = 0.998920 <21.1|21.1> = 0.998847 <22.1|22.1> = 0.998933 <23.1|23.1> = 0.998760 <24.1|24.1> = 0.997692 <25.1|25.1> = 0.999101 <26.1|26.1> = 0.999439 <27.1|27.1> = 0.998548 <28.1|28.1> = 0.999377 <29.1|29.1> = 0.998848 <30.1|30.1> = 0.998590 <31.1|31.1> = 0.998202 <32.1|32.1> = 0.997922 <33.1|33.1> = 0.996853 <34.1|34.1> = 0.997860 <35.1|35.1> = 0.995975 <36.1|36.1> = 0.996464 <37.1|37.1> = 0.996784 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 -458.60519732 1354.931344 0.03045 0.44120 -0.74411 0 start 2 0.000D+00 0.114D-01 -459.12385219 1345.186156 0.01146 0.39826 -0.55038 1 diag,B 3 0.197D-01 0.266D-02 -459.17506537 1346.185502 -0.10372 0.65849 -0.81938 2 diag,B 4 0.609D-02 0.104D-02 -459.18513241 1345.588062 -0.11909 0.66244 -0.79780 3 diag,B 5 0.227D-02 0.384D-03 -459.18821236 1345.599132 -0.17973 0.74284 -0.83941 4 diag,B 6 0.108D-02 0.192D-03 -459.18938487 1345.651071 -0.22397 0.77066 -0.85404 5 diag,B 7 0.518D-03 0.118D-03 -459.19012531 1345.645314 -0.26605 0.79892 -0.85935 6 diag,B 8 0.277D-03 0.106D-03 -459.19120838 1345.665645 -0.33909 0.83589 -0.87433 7 orth 9 0.434D-03 0.840D-04 -459.19252212 1345.705148 -0.46543 0.89568 -0.89681 8 diag,B 10 0.773D-03 0.479D-04 -459.19279124 1345.712398 -0.51721 0.91736 -0.90847 9 diag,B 11 0.309D-03 0.289D-04 -459.19288304 1345.720001 -0.56336 0.93474 -0.91743 9 diag,B 12 0.300D-03 0.128D-04 -459.19288443 1345.719971 -0.55961 0.93311 -0.91696 9 diag,B 13 0.593D-04 0.855D-05 -459.19288734 1345.719355 -0.56621 0.93505 -0.91779 9 diag,B 14 0.494D-04 0.317D-05 -459.19288772 1345.720506 -0.56574 0.93469 -0.91767 9 diag,B 15 0.127D-04 0.209D-05 -459.19288795 1345.720291 -0.56697 0.93499 -0.91773 9 diag,B 16 0.101D-04 0.909D-06 -459.19288801 1345.720244 -0.56683 0.93489 -0.91769 9 diag,B 17 0.405D-05 0.508D-06 -459.19288803 1345.720220 -0.56681 0.93487 -0.91768 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -459.192888030111 Nuclear energy 512.33916735 One-electron energy -1644.39216549 Two-electron energy 672.86011011 Virial quotient -1.00034670 !RHF STATE 1.1 Dipole moment -0.56681296 0.93487007 -0.91767840 Dipole moment /Debye -1.44060049 2.37604707 -2.33235306 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.610940 -20.609203 -20.557513 -11.302337 -11.291682 -11.263462 -11.245707 -11.230885 -11.229545 -1.484080 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.370390 -1.183557 -1.102851 -1.041009 -0.952953 -0.916275 -0.837576 -0.782044 -0.712039 -0.696513 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.657382 -0.653584 -0.627442 -0.618368 -0.584140 -0.563838 -0.554031 -0.547084 -0.536693 -0.529901 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.514267 -0.501073 -0.492116 -0.474866 -0.442658 -0.426887 -0.382146 0.165657 0.191750 HOMO 37.1 -0.382146 = -10.3987eV LUMO 38.1 0.165657 = 4.5078eV LUMO-HOMO 0.547804 = 14.9065eV ********************************************************************************************************************************** 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 * 20.07 10.41 8.82 0.17 0.58 REAL TIME * 22.99 SEC DISK USED * 2.40 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 C S cc-pVDZ-F12 selected for orbital group 1 Library entry C P cc-pVDZ-F12 selected for orbital group 1 Library entry C D cc-pVDZ-F12 selected for orbital group 1 Library entry H S cc-pVDZ-F12 selected for orbital group 2 Library entry H P cc-pVDZ-F12 selected for orbital group 2 Library entry O S cc-pVDZ-F12 selected for orbital group 11 Library entry O P cc-pVDZ-F12 selected for orbital group 11 Library entry O D cc-pVDZ-F12 selected for orbital group 11 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 C 6.00 -3.833441249 -2.473678388 -0.988785664 2 H 1.00 -4.328106977 -2.247954358 -2.977069712 3 H 1.00 -2.564032559 -4.089864697 -0.820442937 4 H 1.00 -5.548005644 -2.877410074 0.075886809 5 C 6.00 -2.578935696 -0.089044247 0.046398515 6 C 6.00 -0.187417470 0.493366562 -1.431843924 7 H 1.00 -0.449137615 0.488980449 -3.472527151 8 H 1.00 1.297039433 -1.550898884 -1.110618695 9 C 6.00 1.588781215 2.477066205 -0.429799630 10 H 1.00 0.972331551 3.073574053 1.441048434 11 H 1.00 1.635343736 4.128362454 -1.668114936 12 C 6.00 4.302838212 1.449646635 -0.200197269 13 H 1.00 5.163215762 1.168539237 -2.055465080 14 H 1.00 5.480361079 2.699956002 0.933146963 15 C 6.00 -4.398042836 2.148014381 -0.078063537 16 H 1.00 -3.517698384 3.842590120 0.690337974 17 H 1.00 -4.966498803 2.514501178 -2.023151434 18 H 1.00 -6.078526865 1.729756716 1.036823363 19 O 8.00 -2.003837887 -0.405526100 2.652861854 20 H 1.00 -0.721963269 -1.680127625 2.818791171 21 O 8.00 4.243992081 -0.869693518 1.112770446 22 O 8.00 3.141463905 -2.651397804 -0.475824941 Bond lengths in Bohr (Angstrom) 1-2 2.061290610 1-3 2.061988332 1-4 2.058217144 1-5 2.886497956 5-6 2.871195306 ( 1.090788012) ( 1.091157230) ( 1.089161604) ( 1.527468932) ( 1.519371119) 5-15 2.886013322 5-19 2.687852190 6- 7 2.057402417 6- 8 2.546727146 6- 9 2.845002427 ( 1.527212475) ( 1.422350120) ( 1.088730469) ( 1.347669963) ( 1.505510444) 8-22 2.239634483 9-10 2.058131259 9-11 2.064551324 9-12 2.911084609 12-13 2.064289114 ( 1.185163525) ( 1.089116155) ( 1.092513507) ( 1.540479628) ( 1.092374752) 12-14 2.057742152 12-21 2.665836798 15-16 2.058405736 15-17 2.059325542 15-18 2.059596768 ( 1.088910249) ( 1.410700076) ( 1.089261402) ( 1.089748143) ( 1.089891669) 19-20 1.815308272 21-22 2.629386591 ( 0.960619765) ( 1.391411458) Bond angles 1- 5- 6 110.17811392 1- 5-15 110.54591884 1- 5-19 110.08948444 2- 1- 3 108.19891095 2-1-4 108.69486098 2-1-5 111.08537326 3-1-4 108.47295694 3-1-5 110.52938521 4-1-5 109.79072834 5-6-7 113.84598466 5-6-8 104.93617316 5-6-9 118.69313861 5-15-16 110.63752904 5-15-17 110.65093405 5-15-18 109.48360464 5-19-20 108.80813201 6- 5-15 110.21700901 6- 5-19 110.17756418 6- 8-22 155.53421878 6- 9-10 109.58783431 6- 9-11 111.13175492 6- 9-12 111.33135393 7- 6- 8 101.39342988 7- 6- 9 115.48379519 8- 6- 9 98.70547507 8-22-21 100.57953159 9-12-13 111.45421952 9-12-14 111.25402038 9-12-21 108.98532229 10- 9-11 108.67252409 10- 9-12 108.04977591 11- 9-12 107.97296665 12-21-22 107.53155468 13-12-14 109.83056247 13-12-21 109.47343286 14-12-21 105.66456747 15- 5-19 105.54249357 16-15-17 108.91347944 16-15-18 108.30465124 17-15-18 108.79581044 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 512.33916735 Eigenvalues of metric 1 0.276E-04 0.576E-04 0.109E-03 0.127E-03 0.198E-03 0.218E-03 0.247E-03 0.365E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 10925.638 MB (compressed) written to integral file ( 44.8%) Node minimum: 3611.034 MB, node maximum: 3665.035 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 3045395529. AND WROTE 824175853. INTEGRALS IN 2376 RECORDS. CPU TIME: 41.49 SEC, REAL TIME: 54.22 SEC SORT2 READ 2480619605. AND WROTE 2818390581. INTEGRALS IN 41325 RECORDS. CPU TIME: 14.09 SEC, REAL TIME: 21.03 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 * 111.52 91.44 10.41 8.82 0.17 0.58 REAL TIME * 136.64 SEC DISK USED * 40.59 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> = 0.999958 <11.1|11.1> = 0.999957 <12.1|12.1> = 0.999952 <13.1|13.1> = 0.999948 <14.1|14.1> = 0.999949 <15.1|15.1> = 0.999955 <16.1|16.1> = 0.999949 <17.1|17.1> = 0.999944 <18.1|18.1> = 0.999932 <19.1|19.1> = 0.999913 <20.1|20.1> = 0.999920 <21.1|21.1> = 0.999915 <22.1|22.1> = 0.999910 <23.1|23.1> = 0.999896 <24.1|24.1> = 0.999910 <25.1|25.1> = 0.999914 <26.1|26.1> = 0.999906 <27.1|27.1> = 0.999925 <28.1|28.1> = 0.999911 <29.1|29.1> = 0.999896 <30.1|30.1> = 0.999892 <31.1|31.1> = 0.999900 <32.1|32.1> = 0.999896 <33.1|33.1> = 0.999859 <34.1|34.1> = 0.999882 <35.1|35.1> = 0.999843 <36.1|36.1> = 0.999818 <37.1|37.1> = 0.999865 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 -459.26789327 1345.725749 -0.56819 0.93556 -0.91775 0 start 2 0.000D+00 0.275D-02 -459.31399580 1346.207561 -0.55469 0.92876 -0.90411 1 diag,B 3 0.916D-02 0.444D-03 -459.31717504 1345.829765 -0.55474 0.93825 -0.92693 2 diag,B 4 0.247D-02 0.104D-03 -459.31757259 1345.802414 -0.56373 0.95806 -0.95047 3 diag,B 5 0.673D-03 0.338D-04 -459.31762673 1345.731208 -0.56998 0.96755 -0.95939 4 diag,B 6 0.167D-03 0.129D-04 -459.31763750 1345.737315 -0.57488 0.97227 -0.96381 5 diag,B 7 0.773D-04 0.651D-05 -459.31764204 1345.737429 -0.57820 0.97458 -0.96453 6 diag,B 8 0.322D-04 0.487D-05 -459.31764527 1345.738228 -0.58121 0.97596 -0.96531 7 orth 9 0.148D-04 0.350D-05 -459.31764873 1345.739839 -0.58604 0.97821 -0.96613 8 diag,B 10 0.226D-04 0.202D-05 -459.31764993 1345.739766 -0.58989 0.97980 -0.96679 9 diag,B 11 0.159D-04 0.739D-06 -459.31765002 1345.739821 -0.59087 0.98021 -0.96704 9 diag,B 12 0.489D-05 0.336D-06 -459.31765003 1345.739790 -0.59101 0.98024 -0.96706 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -459.317650028343 Nuclear energy 512.33916735 One-electron energy -1644.52671236 Two-electron energy 672.86989498 Virial quotient -1.00103328 !RHF STATE 1.1 Dipole moment -0.59100846 0.98024438 -0.96706472 Dipole moment /Debye -1.50209528 2.49136952 -2.45787236 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.613275 -20.609642 -20.559371 -11.305158 -11.289097 -11.264187 -11.242722 -11.225897 -11.224166 -1.483059 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.373557 -1.183450 -1.103701 -1.041618 -0.953656 -0.917123 -0.838834 -0.785119 -0.714527 -0.699579 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.660481 -0.655943 -0.630151 -0.621392 -0.586703 -0.566872 -0.556447 -0.550276 -0.539810 -0.533913 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.517171 -0.503972 -0.494292 -0.478706 -0.446888 -0.429228 -0.386937 0.040585 0.049355 HOMO 37.1 -0.386937 = -10.5291eV LUMO 38.1 0.040585 = 1.1044eV LUMO-HOMO 0.427522 = 11.6335eV ********************************************************************************************************************************** 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 * 256.15 144.63 91.44 10.41 8.82 0.17 0.58 REAL TIME * 290.47 SEC DISK USED * 40.66 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 ) For full I/O caching in triples, increase memory by 2.46 Mwords to 1997.74 Mwords. 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: 340.96 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 19.35 sec Construction of ABS: Pseudo-inverse stability 1.26E-10 Smallest eigenvalue of S 2.43E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.63E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 2.43E-05 (threshold= 2.43E-05, 0 functions deleted, 880 kept) Construction of CABS: Pseudo-inverse stability 7.31E-10 Smallest eigenvalue of S 1.57E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.57E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.57E-06 (threshold= 1.57E-06, 0 functions deleted, 880 kept) CPU time for basis constructions 1.53 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 2.01 sec TOTAL ALPHA BETA Singles Contributions MO -0.005612788 -0.002795932 -0.002816856 Singles Contributions CABS -0.020282440 -0.010377067 -0.009905373 Pure DF-RHF relaxation -0.020167830 CPU time for singles 5.76 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 489.38 sec CPU time for F12 matrices 121.63 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 1.49293405 -1.96591360 -461.30373146 -1.9861E+00 4.89E-01 6.30 1 1 1 0 0 2 1.49237893 -1.96481762 -461.30263548 1.0960E-03 1.28E-04 36.76 0 0 0 1 1 3 1.49267282 -1.96511995 -461.30293781 -3.0233E-04 5.60E-07 69.83 0 0 0 2 2 4 1.49267715 -1.96512099 -461.30293885 -1.0397E-06 2.05E-09 106.75 0 0 0 3 3 - - Continuing with F12/conv. amplitude coupling turned on. 5 1.49592813 -1.97548866 -461.31330652 -1.0369E-02 4.68E-04 141.02 1 1 1 1 1 6 1.49592515 -1.97548854 -461.31330639 1.2556E-07 1.50E-08 178.41 1 1 1 2 2 7 1.49592539 -1.97548861 -461.31330647 -7.7439E-08 1.75E-11 219.15 1 1 1 3 3 CPU time for iterative RMP2-F12 219.15 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.332067119 -0.290598152 -0.021748970 -0.019719996 RMP2-F12/3*C(FIX) -0.321699493 -0.283103741 -0.020251394 -0.018344359 RMP2-F12/3*C(DX) -0.325230924 -0.286559522 -0.020294375 -0.018377027 RMP2-F12/3*C(FIX,DX) -0.354855873 -0.315457802 -0.020673844 -0.018724227 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.637808707 -1.225630702 -0.209275556 -0.202902449 RMP2-F12/3C(FIX) -1.969875826 -1.516228854 -0.231024527 -0.222622445 RMP2-F12/3*C(FIX) -1.959508200 -1.508734442 -0.229526950 -0.221246808 RMP2-F12/3*C(DX) -1.963039632 -1.512190224 -0.229569931 -0.221279477 RMP2-F12/3*C(FIX,DX) -1.992664580 -1.541088504 -0.229949400 -0.221626677 Reference energy -459.317650028350 CABS relaxation correction to RHF -0.020167829581 New reference energy -459.337817857931 RMP2-F12 singles (MO) energy -0.005612787852 RMP2-F12 pair energy -1.969875826021 RMP2-F12 correlation energy -1.975488613873 RMP2-F12/3C(FIX) energy -461.313306471804 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.48727943 -1.63781361 -460.95546364 -1.63781361 -0.00540968 0.31D-04 0.20D-02 1 1 1264.91 2 1.49209040 -1.64361518 -460.96126520 -0.00580156 -0.00000626 0.35D-06 0.28D-05 2 2 1303.94 3 1.49220055 -1.64368527 -460.96133530 -0.00007009 -0.00000003 0.11D-07 0.91D-08 3 3 1344.21 4 1.49220147 -1.64368487 -460.96133490 0.00000040 0.00000000 0.35D-09 0.30D-10 4 4 1385.54 Norm of t1 vector: 0.05354824 S-energy: -0.00478328 T1 diagnostic: 0.00026916 Norm of t2 vector: 0.69952416 P-energy: -1.63890159 Alpha-Beta: -1.22747942 Alpha-Alpha: -0.20912177 Beta-Beta: -0.20230041 Spin contamination 0.00000000 Reference energy -459.337817857925 RHF-RMP2 correlation energy -1.643684870763 !RHF-RMP2 energy -460.981502728687 (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 1.48334855 -1.61426294 -460.93191297 -1.61426294 -0.04580554 0.88D-02 0.83D-02 1 1 3539.20 2 1.52150865 -1.65500213 -460.97265215 -0.04073918 -0.00392110 0.43D-03 0.12D-02 2 2 5719.50 3 1.53829118 -1.66361633 -460.98126636 -0.00861421 -0.00051702 0.38D-03 0.76D-04 3 3 7905.46 4 1.54619484 -1.66659148 -460.98424151 -0.00297515 -0.00012598 0.88D-04 0.24D-04 4 4 10057.61 5 1.55079325 -1.66716146 -460.98481149 -0.00056997 -0.00005187 0.62D-04 0.38D-05 5 5 12210.68 6 1.55456885 -1.66748139 -460.98513142 -0.00031994 -0.00001637 0.16D-04 0.23D-05 6 6 14421.52 7 1.55756404 -1.66771193 -460.98536196 -0.00023054 -0.00000474 0.51D-05 0.53D-06 6 1 16577.49 8 1.55862833 -1.66773100 -460.98538103 -0.00001907 -0.00000176 0.16D-05 0.27D-06 6 3 18735.10 9 1.55934714 -1.66780213 -460.98545216 -0.00007113 -0.00000066 0.69D-06 0.74D-07 6 2 20927.66 10 1.55946354 -1.66778044 -460.98543046 0.00002169 -0.00000022 0.20D-06 0.33D-07 6 5 23075.88 11 1.55977024 -1.66779779 -460.98544782 -0.00001736 -0.00000006 0.52D-07 0.83D-08 6 4 25272.15 12 1.55973965 -1.66779254 -460.98544257 0.00000525 -0.00000002 0.12D-07 0.31D-08 6 1 27428.25 13 1.55980703 -1.66779568 -460.98544571 -0.00000314 0.00000000 0.17D-08 0.58D-09 6 6 29617.27 14 1.55979487 -1.66779437 -460.98544440 0.00000132 0.00000000 0.29D-09 0.13D-09 6 2 31808.38 Norm of t1 vector: 0.18898683 S-energy: -0.00523752 T1 diagnostic: 0.01708594 D1 diagnostic: 0.09718257 Norm of t2 vector: 0.72393290 P-energy: -1.66255684 Alpha-Beta: -1.29142188 Alpha-Alpha: -0.18831632 Beta-Beta: -0.18281864 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 24 1 1 0.05106042 27 1 1 0.10352900 Spin contamination 0.00000000 For full I/O caching in triples, increase memory by 199.01 Mwords to 2194.29 Mwords. RESULTS ======= Reference energy -459.317650028344 CABS relaxation correction to RHF -0.020167829581 New reference energy -459.337817857925 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.005237524874 RCCSD-F12a pair energy -1.983503205934 RCCSD-F12a correlation energy -1.988740730808 Triples (T) contribution -0.069648017733 Total correlation energy -2.058388748541 RHF-RCCSD-F12a energy -461.326558588733 RHF-RCCSD[T]-F12a energy -461.399419261864 RHF-RCCSD-T-F12a energy -461.395085268454 !RHF-RCCSD(T)-F12a energy -461.396206606466 Program statistics: Available memory in ccsd: 1994993348 Min. memory needed in ccsd: 377725343 Max. memory used in ccsd: 556504952 Max. memory used in cckext: 454017338 (14 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 * 95670.67 95414.51 144.63 91.44 10.41 8.82 0.17 0.58 REAL TIME * 97428.34 SEC DISK USED * 93.30 GB SF USED * 121.35 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -461.39620661 -459.31765003 -459.19288803 -453.41388100 ********************************************************************************************************************************** Variable memory released