Primary working directories : /scratch/10343699 Secondary working directories : /scratch/10343699 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/methyl/2-mp/p-15/avtz/f12/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/methyl/2-mp/p-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 node121.steno.dcsc.ku.dk 7 Number of processes for MPI-2 version of Molpro: nprocs(total)= 8 nprocs(compute)= 7 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 0.2357707824 -1.5741828491 -1.6612003194 C 1.0145074407 -1.5392907428 -0.9005463619 H 0.9869943036 -2.4686368789 -0.3323796154 H 1.9815627052 -1.4654281323 -1.3963710422 C 0.8148720606 -0.3594520268 0.0416915009 C -0.5935557395 -0.3589810875 0.6527323043 H -0.6185111681 0.3487475683 1.4907388456 H -0.7551102185 -1.3425097349 1.116068024 C -1.6945824344 -0.047949361 -0.294853511 H -1.471754897 0.0766146593 -1.3459992509 C -3.1054753872 -0.0800051863 0.162975038 H -3.2361010927 0.4755908462 1.0971943449 H -3.436551969 -1.1061504541 0.3731805 H -3.7865337963 0.3354390306 -0.5780057779 C 1.8744553462 -0.3459808899 1.1346593403 H 1.7387988 -1.1978615683 1.8021869745 H 1.8025102786 0.5679205993 1.7215593421 H 2.8707239244 -0.4020103225 0.6972565078 O 0.9922425157 0.7667008063 -0.8330056762 O 0.7508763644 1.9740341266 -0.1222967906 H -0.1747788192 2.1402915979 -0.3381053767 } 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= 0.02 sec, 513 directives. Default parameters read. Elapsed time= 1.02 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: 09-Jul-18 TIME: 08:39:23 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 3990000000 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 0.445542209 -2.974774466 -3.139213653 2 C 6.00 1.917141221 -2.908837941 -1.701785993 3 H 1.00 1.865148927 -4.665047619 -0.628106445 4 H 1.00 3.744610825 -2.769257835 -2.638758848 5 C 6.00 1.539885027 -0.679265888 0.078785519 6 C 6.00 -1.121657791 -0.678375942 1.233485292 7 H 1.00 -1.168816717 0.659037393 2.817088152 8 H 1.00 -1.426951512 -2.536975728 2.109062909 9 C 6.00 -3.202296708 -0.090611160 -0.557192385 10 H 1.00 -2.781213688 0.144780724 -2.543569957 11 C 6.00 -5.868497990 -0.151187891 0.307978188 12 H 1.00 -6.115344799 0.898736450 2.073396825 13 H 1.00 -6.494142058 -2.090321418 0.705208943 14 H 1.00 -7.155511862 0.633887902 -1.092272623 15 C 6.00 3.542207250 -0.653809129 2.144195406 16 H 1.00 3.285853530 -2.263630307 3.405639819 17 H 1.00 3.406250776 1.073214397 3.253275676 18 H 1.00 5.424882016 -0.759689412 1.317623843 19 O 8.00 1.875066611 1.448854549 -1.574152594 20 O 8.00 1.418950687 3.730383873 -0.231107441 21 H 1.00 -0.330284102 4.044564961 -0.638926566 Bond lengths in Bohr (Angstrom) 1-2 2.058190846 2-3 2.059068577 2-4 2.058408582 2-5 2.878150219 5-6 2.901231210 ( 1.089147687) ( 1.089612163) ( 1.089262908) ( 1.523051500) ( 1.535265434) 5-15 2.876779507 5-19 2.715409305 6- 7 2.073329788 6- 8 2.077073322 6- 9 2.807321193 ( 1.522326151) ( 1.436932717) ( 1.097158870) ( 1.099139863) ( 1.485570394) 9-10 2.044117440 9-11 2.803715202 11-12 2.068810632 11-13 2.075924278 11-14 2.057535186 ( 1.081700362) ( 1.483662185) ( 1.094767436) ( 1.098531816) ( 1.088800727) 15-16 2.061184967 15-17 2.056976778 15-18 2.058857804 19-20 2.686482473 20-21 1.823416722 ( 1.090732108) ( 1.088505231) ( 1.089500626) ( 1.421625297) ( 0.964910572) Bond angles 1-2-3 108.58988601 1-2-4 108.60532135 1-2-5 111.29441366 2-5-6 111.51284965 2- 5-15 111.08721593 2- 5-19 102.37703933 3- 2- 4 108.51838122 3- 2- 5 109.56130242 4-2-5 110.20906558 5-6-7 108.96908645 5-6-8 107.59825860 5-6-9 115.22097875 5-15-16 110.23753059 5-15-17 110.39769580 5-15-18 110.35115551 5-19-20 109.89567649 6- 5-15 110.65702164 6- 5-19 110.81019286 6- 9-10 119.42460811 6- 9-11 120.22797793 7- 6- 8 104.58935191 7- 6- 9 109.58976410 8- 6- 9 110.32205371 9-11-12 111.45852667 9-11-13 111.45857847 9-11-14 112.12234111 10- 9-11 119.88399631 12-11-13 105.95071606 12-11-14 108.20797437 13-11-14 107.34501220 15- 5-19 110.13229480 16-15-17 108.51413185 16-15-18 108.61842101 17-15-18 108.66787313 19-20-21 101.38458444 NUCLEAR CHARGE: 65 NUMBER OF PRIMITIVE AOS: 159 NUMBER OF SYMMETRY AOS: 159 NUMBER OF CONTRACTIONS: 53 ( 53A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 45 ( 45A ) NUCLEAR REPULSION ENERGY 414.68814308 Eigenvalues of metric 1 0.201E+00 0.212E+00 0.223E+00 0.225E+00 0.282E+00 0.303E+00 0.340E+00 0.356E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 7.340 MB (compressed) written to integral file ( 74.9%) Node minimum: 0.524 MB, node maximum: 1.311 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 146370. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 146370 RECORD LENGTH: 524288 Memory used in sort: 0.70 MW SORT1 READ 1127860. AND WROTE 131017. INTEGRALS IN 1 RECORDS. CPU TIME: 0.05 SEC, REAL TIME: 0.11 SEC SORT2 READ 942991. AND WROTE 1024596. INTEGRALS IN 14 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.02 SEC Node minimum: 145758. Node maximum: 146985. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.23 500 610 700 900 950 970 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 * 0.45 0.33 REAL TIME * 3.46 SEC DISK USED * 33.14 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: 33+ 32- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.30E-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: 33 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 -379.53373182 1103.052818 -1.15663 -0.82308 0.62407 0 start 2 0.000D+00 0.721D-02 -379.60045951 1098.721292 -0.77406 -0.52893 0.33150 1 diag,B 3 0.113D-01 0.217D-02 -379.60924567 1097.593876 -0.63272 -0.45310 0.26419 2 diag,B 4 0.417D-02 0.573D-03 -379.61013477 1097.460344 -0.60407 -0.44717 0.25010 3 diag,B 5 0.123D-02 0.147D-03 -379.61021183 1097.467994 -0.60173 -0.44840 0.24935 4 diag,B 6 0.322D-03 0.360D-04 -379.61021643 1097.465402 -0.60120 -0.44789 0.24873 5 diag,B 7 0.845D-04 0.925D-05 -379.61021669 1097.464265 -0.60109 -0.44773 0.24873 6 fixocc 8 0.251D-04 0.370D-05 -379.61021674 1097.464255 -0.60110 -0.44778 0.24880 7 diag,B 9 0.139D-04 0.115D-05 -379.61021674 1097.464243 -0.60111 -0.44779 0.24881 8 diag,B 10 0.497D-05 0.276D-06 -379.61021674 1097.464238 -0.60111 -0.44779 0.24881 0 orth Final alpha occupancy: 33 Final beta occupancy: 32 !RHF STATE 1.1 Energy -379.610216741338 Nuclear energy 414.68814308 One-electron energy -1343.03047893 Two-electron energy 548.73211910 Virial quotient -1.00828161 !RHF STATE 1.1 Dipole moment -0.60110633 -0.44778756 0.24881194 Dipole moment /Debye -1.52775983 -1.13808790 0.63237544 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.299753 -20.297721 -11.105868 -11.049318 -11.045159 -11.042341 -11.036183 -11.001290 -1.396468 -1.149200 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.027190 -0.978984 -0.905917 -0.900897 -0.752134 -0.708000 -0.611053 -0.609473 -0.597919 -0.561754 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.546250 -0.529530 -0.520078 -0.510762 -0.491992 -0.482768 -0.473425 -0.463307 -0.438970 -0.407631 31.1 32.1 33.1 34.1 35.1 -0.349528 -0.336105 -0.312301 0.470781 0.548464 HOMO 33.1 -0.312301 = -8.4981eV LUMO 34.1 0.470781 = 12.8106eV LUMO-HOMO 0.783081 = 21.3087eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.23 500 610 700 900 950 970 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 0.72 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL RHF INT CPU TIMES * 0.55 0.09 0.33 REAL TIME * 3.86 SEC DISK USED * 133.87 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 0.445542209 -2.974774466 -3.139213653 2 C 6.00 1.917141221 -2.908837941 -1.701785993 3 H 1.00 1.865148927 -4.665047619 -0.628106445 4 H 1.00 3.744610825 -2.769257835 -2.638758848 5 C 6.00 1.539885027 -0.679265888 0.078785519 6 C 6.00 -1.121657791 -0.678375942 1.233485292 7 H 1.00 -1.168816717 0.659037393 2.817088152 8 H 1.00 -1.426951512 -2.536975728 2.109062909 9 C 6.00 -3.202296708 -0.090611160 -0.557192385 10 H 1.00 -2.781213688 0.144780724 -2.543569957 11 C 6.00 -5.868497990 -0.151187891 0.307978188 12 H 1.00 -6.115344799 0.898736450 2.073396825 13 H 1.00 -6.494142058 -2.090321418 0.705208943 14 H 1.00 -7.155511862 0.633887902 -1.092272623 15 C 6.00 3.542207250 -0.653809129 2.144195406 16 H 1.00 3.285853530 -2.263630307 3.405639819 17 H 1.00 3.406250776 1.073214397 3.253275676 18 H 1.00 5.424882016 -0.759689412 1.317623843 19 O 8.00 1.875066611 1.448854549 -1.574152594 20 O 8.00 1.418950687 3.730383873 -0.231107441 21 H 1.00 -0.330284102 4.044564961 -0.638926566 Bond lengths in Bohr (Angstrom) 1-2 2.058190846 2-3 2.059068577 2-4 2.058408582 2-5 2.878150219 5-6 2.901231210 ( 1.089147687) ( 1.089612163) ( 1.089262908) ( 1.523051500) ( 1.535265434) 5-15 2.876779507 5-19 2.715409305 6- 7 2.073329788 6- 8 2.077073322 6- 9 2.807321193 ( 1.522326151) ( 1.436932717) ( 1.097158870) ( 1.099139863) ( 1.485570394) 9-10 2.044117440 9-11 2.803715202 11-12 2.068810632 11-13 2.075924278 11-14 2.057535186 ( 1.081700362) ( 1.483662185) ( 1.094767436) ( 1.098531816) ( 1.088800727) 15-16 2.061184967 15-17 2.056976778 15-18 2.058857804 19-20 2.686482473 20-21 1.823416722 ( 1.090732108) ( 1.088505231) ( 1.089500626) ( 1.421625297) ( 0.964910572) Bond angles 1-2-3 108.58988601 1-2-4 108.60532135 1-2-5 111.29441366 2-5-6 111.51284965 2- 5-15 111.08721593 2- 5-19 102.37703933 3- 2- 4 108.51838122 3- 2- 5 109.56130242 4-2-5 110.20906558 5-6-7 108.96908645 5-6-8 107.59825860 5-6-9 115.22097875 5-15-16 110.23753059 5-15-17 110.39769580 5-15-18 110.35115551 5-19-20 109.89567649 6- 5-15 110.65702164 6- 5-19 110.81019286 6- 9-10 119.42460811 6- 9-11 120.22797793 7- 6- 8 104.58935191 7- 6- 9 109.58976410 8- 6- 9 110.32205371 9-11-12 111.45852667 9-11-13 111.45857847 9-11-14 112.12234111 10- 9-11 119.88399631 12-11-13 105.95071606 12-11-14 108.20797437 13-11-14 107.34501220 15- 5-19 110.13229480 16-15-17 108.51413185 16-15-18 108.61842101 17-15-18 108.66787313 19-20-21 101.38458444 NUCLEAR CHARGE: 65 NUMBER OF PRIMITIVE AOS: 307 NUMBER OF SYMMETRY AOS: 299 NUMBER OF CONTRACTIONS: 177 ( 177A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 45 ( 45A ) NUCLEAR REPULSION ENERGY 414.68814308 Eigenvalues of metric 1 0.172E-02 0.287E-02 0.317E-02 0.461E-02 0.638E-02 0.793E-02 0.121E-01 0.152E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 446.693 MB (compressed) written to integral file ( 45.4%) Node minimum: 58.720 MB, node maximum: 67.109 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 17726625. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15991171 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 123019251. AND WROTE 15840089. INTEGRALS IN 46 RECORDS. CPU TIME: 2.08 SEC, REAL TIME: 3.01 SEC SORT2 READ 109753466. AND WROTE 124086381. INTEGRALS IN 1568 RECORDS. CPU TIME: 0.24 SEC, REAL TIME: 0.48 SEC Node minimum: 17719875. Node maximum: 17733378. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.31 500 610 700 900 950 970 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 0.79 700 1000 520 2100 1001 GEOM BASIS MCVARS RHF BASIS PROGRAMS * TOTAL INT RHF INT CPU TIMES * 4.80 4.26 0.09 0.33 REAL TIME * 9.59 SEC DISK USED * 1.86 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: 33+ 32- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.30E-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: 177 Previous basis size: 53 Previous occupation: 33 Previous closed-shells: 32 Previous core-orbitals: 8 Present occupation: 33 Present closed-shells: 32 Present core-orbitals: 8 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999840 < 2.1| 2.1> = 0.999840 < 3.1| 3.1> = 0.999829 < 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> = 0.999828 < 9.1| 9.1> = 0.999660 <10.1|10.1> = 0.999673 <11.1|11.1> = 0.999818 <12.1|12.1> = 0.999827 <13.1|13.1> = 0.999868 <14.1|14.1> = 0.999847 <15.1|15.1> = 0.999711 <16.1|16.1> = 0.999333 <17.1|17.1> = 0.998827 <18.1|18.1> = 0.998403 <19.1|19.1> = 0.998952 <20.1|20.1> = 0.999215 <21.1|21.1> = 0.999379 <22.1|22.1> = 0.999360 <23.1|23.1> = 0.999252 <24.1|24.1> = 0.999435 <25.1|25.1> = 0.999278 <26.1|26.1> = 0.998451 <27.1|27.1> = 0.998179 <28.1|28.1> = 0.998772 <29.1|29.1> = 0.998932 <30.1|30.1> = 0.997897 <31.1|31.1> = 0.995997 <32.1|32.1> = 0.996587 <33.1|33.1> = 0.998353 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 -383.91695895 1101.528999 -0.59376 -0.47261 0.28070 0 start 2 0.000D+00 0.111D-01 -384.33297857 1094.189582 -0.49154 -0.40853 0.21888 1 diag,B 3 0.200D-01 0.253D-02 -384.37220521 1094.844096 -0.66479 -0.52320 0.29749 2 diag,B 4 0.616D-02 0.868D-03 -384.37874821 1094.415492 -0.69751 -0.51199 0.29165 3 diag,B 5 0.216D-02 0.325D-03 -384.38017287 1094.453690 -0.72943 -0.53111 0.30160 4 diag,B 6 0.975D-03 0.109D-03 -384.38035043 1094.484374 -0.73906 -0.53312 0.30438 5 diag,B 7 0.400D-03 0.246D-04 -384.38035897 1094.481509 -0.73935 -0.53391 0.30501 6 diag,B 8 0.768D-04 0.891D-05 -384.38036021 1094.487331 -0.73919 -0.53431 0.30510 7 orth 9 0.289D-04 0.308D-05 -384.38036035 1094.488150 -0.73910 -0.53432 0.30534 8 diag,B 10 0.791D-05 0.147D-05 -384.38036039 1094.487778 -0.73903 -0.53440 0.30531 9 diag,B 11 0.378D-05 0.724D-06 -384.38036039 1094.487921 -0.73904 -0.53440 0.30532 0 orth Final alpha occupancy: 33 Final beta occupancy: 32 !RHF STATE 1.1 Energy -384.380360394333 Nuclear energy 414.68814308 One-electron energy -1346.31246402 Two-electron energy 547.24396054 Virial quotient -1.00047546 !RHF STATE 1.1 Dipole moment -0.73903536 -0.53439812 0.30532488 Dipole moment /Debye -1.87831750 -1.35821558 0.77600762 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.610805 -20.608216 -11.289445 -11.232046 -11.230918 -11.225670 -11.223093 -11.216527 -1.477094 -1.223991 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.079292 -1.026292 -0.943816 -0.941408 -0.796372 -0.764182 -0.701225 -0.664054 -0.650130 -0.608166 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.592303 -0.571872 -0.560544 -0.550122 -0.542542 -0.532143 -0.519476 -0.509319 -0.492673 -0.474400 31.1 32.1 33.1 34.1 35.1 -0.452821 -0.430545 -0.341613 0.174260 0.190033 HOMO 33.1 -0.341613 = -9.2958eV LUMO 34.1 0.174260 = 4.7419eV LUMO-HOMO 0.515873 = 14.0376eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.31 500 610 700 900 950 970 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 1.71 700 1000 520 2100 1001 2101 GEOM BASIS MCVARS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT CPU TIMES * 7.02 2.21 4.26 0.09 0.33 REAL TIME * 13.35 SEC DISK USED * 1.90 GB SF USED * 0.13 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 0.445542209 -2.974774466 -3.139213653 2 C 6.00 1.917141221 -2.908837941 -1.701785993 3 H 1.00 1.865148927 -4.665047619 -0.628106445 4 H 1.00 3.744610825 -2.769257835 -2.638758848 5 C 6.00 1.539885027 -0.679265888 0.078785519 6 C 6.00 -1.121657791 -0.678375942 1.233485292 7 H 1.00 -1.168816717 0.659037393 2.817088152 8 H 1.00 -1.426951512 -2.536975728 2.109062909 9 C 6.00 -3.202296708 -0.090611160 -0.557192385 10 H 1.00 -2.781213688 0.144780724 -2.543569957 11 C 6.00 -5.868497990 -0.151187891 0.307978188 12 H 1.00 -6.115344799 0.898736450 2.073396825 13 H 1.00 -6.494142058 -2.090321418 0.705208943 14 H 1.00 -7.155511862 0.633887902 -1.092272623 15 C 6.00 3.542207250 -0.653809129 2.144195406 16 H 1.00 3.285853530 -2.263630307 3.405639819 17 H 1.00 3.406250776 1.073214397 3.253275676 18 H 1.00 5.424882016 -0.759689412 1.317623843 19 O 8.00 1.875066611 1.448854549 -1.574152594 20 O 8.00 1.418950687 3.730383873 -0.231107441 21 H 1.00 -0.330284102 4.044564961 -0.638926566 Bond lengths in Bohr (Angstrom) 1-2 2.058190846 2-3 2.059068577 2-4 2.058408582 2-5 2.878150219 5-6 2.901231210 ( 1.089147687) ( 1.089612163) ( 1.089262908) ( 1.523051500) ( 1.535265434) 5-15 2.876779507 5-19 2.715409305 6- 7 2.073329788 6- 8 2.077073322 6- 9 2.807321193 ( 1.522326151) ( 1.436932717) ( 1.097158870) ( 1.099139863) ( 1.485570394) 9-10 2.044117440 9-11 2.803715202 11-12 2.068810632 11-13 2.075924278 11-14 2.057535186 ( 1.081700362) ( 1.483662185) ( 1.094767436) ( 1.098531816) ( 1.088800727) 15-16 2.061184967 15-17 2.056976778 15-18 2.058857804 19-20 2.686482473 20-21 1.823416722 ( 1.090732108) ( 1.088505231) ( 1.089500626) ( 1.421625297) ( 0.964910572) Bond angles 1-2-3 108.58988601 1-2-4 108.60532135 1-2-5 111.29441366 2-5-6 111.51284965 2- 5-15 111.08721593 2- 5-19 102.37703933 3- 2- 4 108.51838122 3- 2- 5 109.56130242 4-2-5 110.20906558 5-6-7 108.96908645 5-6-8 107.59825860 5-6-9 115.22097875 5-15-16 110.23753059 5-15-17 110.39769580 5-15-18 110.35115551 5-19-20 109.89567649 6- 5-15 110.65702164 6- 5-19 110.81019286 6- 9-10 119.42460811 6- 9-11 120.22797793 7- 6- 8 104.58935191 7- 6- 9 109.58976410 8- 6- 9 110.32205371 9-11-12 111.45852667 9-11-13 111.45857847 9-11-14 112.12234111 10- 9-11 119.88399631 12-11-13 105.95071606 12-11-14 108.20797437 13-11-14 107.34501220 15- 5-19 110.13229480 16-15-17 108.51413185 16-15-18 108.61842101 17-15-18 108.66787313 19-20-21 101.38458444 NUCLEAR CHARGE: 65 NUMBER OF PRIMITIVE AOS: 471 NUMBER OF SYMMETRY AOS: 455 NUMBER OF CONTRACTIONS: 357 ( 357A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 45 ( 45A ) NUCLEAR REPULSION ENERGY 414.68814308 Eigenvalues of metric 1 0.294E-04 0.690E-04 0.938E-04 0.148E-03 0.186E-03 0.203E-03 0.243E-03 0.370E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 8065.647 MB (compressed) written to integral file ( 45.5%) Node minimum: 1089.470 MB, node maximum: 1207.173 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 291717195. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 10 SEGMENT LENGTH: 31995432 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 2213761214. AND WROTE 260755043. INTEGRALS IN 751 RECORDS. CPU TIME: 35.77 SEC, REAL TIME: 49.61 SEC SORT2 READ 1813536700. AND WROTE 2041828656. INTEGRALS IN 29092 RECORDS. CPU TIME: 4.53 SEC, REAL TIME: 7.53 SEC Node minimum: 291662421. Node maximum: 291717195. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 17.84 500 610 700 900 950 970 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 2.15 700 1000 520 2100 1001 2101 1002 GEOM BASIS MCVARS RHF BASIS RHF BASIS PROGRAMS * TOTAL INT RHF INT RHF INT CPU TIMES * 58.58 51.56 2.21 4.26 0.09 0.33 REAL TIME * 83.63 SEC DISK USED * 29.86 GB SF USED * 0.13 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: 33+ 32- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.30E-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: 357 Previous basis size: 177 Previous occupation: 33 Previous closed-shells: 32 Previous core-orbitals: 8 Present occupation: 33 Present closed-shells: 32 Present core-orbitals: 8 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999998 < 2.1| 2.1> = 0.999998 < 3.1| 3.1> = 0.999999 < 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> = 0.999961 <10.1|10.1> = 0.999954 <11.1|11.1> = 0.999945 <12.1|12.1> = 0.999942 <13.1|13.1> = 0.999955 <14.1|14.1> = 0.999951 <15.1|15.1> = 0.999937 <16.1|16.1> = 0.999929 <17.1|17.1> = 0.999908 <18.1|18.1> = 0.999916 <19.1|19.1> = 0.999915 <20.1|20.1> = 0.999916 <21.1|21.1> = 0.999920 <22.1|22.1> = 0.999917 <23.1|23.1> = 0.999916 <24.1|24.1> = 0.999902 <25.1|25.1> = 0.999919 <26.1|26.1> = 0.999905 <27.1|27.1> = 0.999927 <28.1|28.1> = 0.999906 <29.1|29.1> = 0.999897 <30.1|30.1> = 0.999857 <31.1|31.1> = 0.999846 <32.1|32.1> = 0.999851 <33.1|33.1> = 0.999866 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 -384.44271001 1094.489459 -0.73747 -0.53638 0.30616 0 start 2 0.000D+00 0.280D-02 -384.48012405 1094.892505 -0.70910 -0.53803 0.29407 1 diag,B 3 0.904D-02 0.434D-03 -384.48237072 1094.604945 -0.70968 -0.55079 0.29560 2 diag,B 4 0.223D-02 0.919D-04 -384.48260972 1094.589119 -0.71660 -0.56841 0.30200 3 diag,B 5 0.584D-03 0.288D-04 -384.48263777 1094.538919 -0.71999 -0.57569 0.30370 4 diag,B 6 0.165D-03 0.103D-04 -384.48264102 1094.542494 -0.72192 -0.57909 0.30528 5 diag,B 7 0.606D-04 0.372D-05 -384.48264143 1094.543161 -0.72235 -0.58019 0.30524 6 diag,B 8 0.231D-04 0.169D-05 -384.48264152 1094.543151 -0.72248 -0.58057 0.30539 7 orth 9 0.956D-05 0.595D-06 -384.48264152 1094.543376 -0.72246 -0.58064 0.30537 0 orth Final alpha occupancy: 33 Final beta occupancy: 32 !RHF STATE 1.1 Energy -384.482641524848 Nuclear energy 414.68814308 One-electron energy -1346.44247268 Two-electron energy 547.27168807 Virial quotient -1.00102020 !RHF STATE 1.1 Dipole moment -0.72246427 -0.58064417 0.30537360 Dipole moment /Debye -1.83620074 -1.47575361 0.77613143 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.613123 -20.611223 -11.291226 -11.228628 -11.224663 -11.223931 -11.217444 -11.210959 -1.478616 -1.225671 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.079558 -1.026567 -0.944239 -0.941593 -0.797510 -0.766494 -0.705422 -0.666781 -0.652873 -0.610978 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.594713 -0.573860 -0.562688 -0.552726 -0.544954 -0.535130 -0.521308 -0.511869 -0.495349 -0.477642 31.1 32.1 33.1 34.1 35.1 -0.456780 -0.434100 -0.341977 0.045556 0.051255 HOMO 33.1 -0.341977 = -9.3057eV LUMO 34.1 0.045556 = 1.2397eV LUMO-HOMO 0.387534 = 10.5453eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 17.84 500 610 700 900 950 970 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 5.77 700 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 * 91.39 32.80 51.56 2.21 4.26 0.09 0.33 REAL TIME * 118.11 SEC DISK USED * 30.00 GB SF USED * 0.51 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: 859 Basis set CC-PVDZ-F12/OPTRI generated. Number of basis functions: 814 Basis set AUG-CC-PVDZ/MP2FIT generated. Number of basis functions: 875 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.30D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 8 ( 8 ) Number of closed-shell orbitals: 24 ( 24 ) Number of active orbitals: 1 ( 1 ) Number of external orbitals: 324 ( 324 ) Memory could be reduced to 1423.30 Mwords without degradation in triples Number of N-1 electron functions: 49 Number of N-2 electron functions: 1176 Number of singly external CSFs: 15925 Number of doubly external CSFs: 93701400 Total number of CSFs: 93717325 Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Integral transformation finished. Total CPU: 205.65 sec, npass= 1 Memory used: 662.18 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= 1.69D-17, Step= 1.01D-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: 357 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 814 DF-basis CC-PVDZ/JKFIT loaded. Number of functions: 859 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 10.61 sec Construction of ABS: Pseudo-inverse stability 2.10E-10 Smallest eigenvalue of S 2.22E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.48E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 2.22E-05 (threshold= 2.22E-05, 0 functions deleted, 814 kept) Construction of CABS: Pseudo-inverse stability 8.22E-10 Smallest eigenvalue of S 1.81E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.81E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.81E-06 (threshold= 1.81E-06, 0 functions deleted, 814 kept) CPU time for basis constructions 1.27 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 1.70 sec TOTAL ALPHA BETA Singles Contributions MO -0.002859237 -0.001446097 -0.001413140 Singles Contributions CABS -0.017320522 -0.008633383 -0.008687140 Pure DF-RHF relaxation -0.017217505 CPU time for singles 4.33 sec AO(A)-basis ORBITAL loaded. Number of functions: 357 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 814 DF-basis AUG-CC-PVDZ/MP2FIT loaded. Number of functions: 875 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 178.73 sec CPU time for F12 matrices 158.27 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 1.42279584 -1.66857023 -386.16842926 -1.6858E+00 4.21E-01 7.73 1 1 1 0 0 2 1.42270303 -1.66840868 -386.16826771 1.6156E-04 8.11E-05 39.97 0 0 0 1 1 3 1.42287001 -1.66859315 -386.16845218 -1.8448E-04 3.77E-07 78.72 0 0 0 2 2 4 1.42287155 -1.66859388 -386.16845291 -7.2446E-07 1.69E-09 120.82 0 0 0 3 3 - - Continuing with F12/conv. amplitude coupling turned on. 5 1.42565232 -1.67748474 -386.17734377 -8.8916E-03 4.07E-04 153.87 1 1 1 1 1 6 1.42565056 -1.67748465 -386.17734368 8.9275E-08 1.20E-08 193.86 1 1 1 2 2 7 1.42565078 -1.67748470 -386.17734373 -5.1271E-08 2.65E-11 241.23 1 1 1 3 3 CPU time for iterative RMP2-F12 241.24 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.280672008 -0.246792974 -0.017807962 -0.016071073 RMP2-F12/3*C(FIX) -0.271781188 -0.240250498 -0.016579656 -0.014951033 RMP2-F12/3*C(DX) -0.274350872 -0.242738062 -0.016628662 -0.014984148 RMP2-F12/3*C(FIX,DX) -0.296296491 -0.264558098 -0.016620162 -0.015118231 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.393953453 -1.054160765 -0.176621046 -0.163171642 RMP2-F12/3C(FIX) -1.674625462 -1.300953739 -0.194429008 -0.179242715 RMP2-F12/3*C(FIX) -1.665734641 -1.294411264 -0.193200702 -0.178122675 RMP2-F12/3*C(DX) -1.668304325 -1.296898827 -0.193249708 -0.178155790 RMP2-F12/3*C(FIX,DX) -1.690249944 -1.318718863 -0.193241208 -0.178289873 Reference energy -384.482641524851 CABS relaxation correction to RHF -0.017217505068 New reference energy -384.499859029919 RMP2-F12 singles (MO) energy -0.002859236560 RMP2-F12 pair energy -1.674625461759 RMP2-F12 correlation energy -1.677484698319 RMP2-F12/3C(FIX) energy -386.177343728238 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.41836367 -1.39200109 -385.87464262 -1.39200109 -0.00481288 0.10D-04 0.18D-02 1 1 863.32 2 1.42255869 -1.39716191 -385.87980343 -0.00516081 -0.00000433 0.16D-06 0.19D-05 2 2 906.43 3 1.42264030 -1.39721749 -385.87985902 -0.00005558 -0.00000001 0.40D-08 0.50D-08 3 3 950.20 4 1.42264086 -1.39721734 -385.87985887 0.00000015 0.00000000 0.69D-10 0.20D-10 4 4 996.45 Norm of t1 vector: 0.03552044 S-energy: -0.00238675 T1 diagnostic: 0.00023630 Norm of t2 vector: 0.64913724 P-energy: -1.39483059 Alpha-Beta: -1.05563251 Alpha-Alpha: -0.17639842 Beta-Beta: -0.16279966 Spin contamination 0.00000000 Reference energy -384.499859029918 RHF-RMP2 correlation energy -1.397217344980 !RHF-RMP2 energy -385.897076374898 (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 1.42831496 -1.39138655 -385.87402808 -1.39138655 -0.03877362 0.60D-02 0.76D-02 1 1 2034.32 2 1.46176053 -1.42714264 -385.90978416 -0.03575608 -0.00298300 0.25D-03 0.92D-03 2 2 3102.46 3 1.47446243 -1.43487282 -385.91751434 -0.00773018 -0.00028739 0.98D-04 0.64D-04 3 3 4280.32 4 1.47917579 -1.43711310 -385.91975463 -0.00224028 -0.00003065 0.11D-04 0.75D-05 4 4 5578.12 5 1.48026470 -1.43728585 -385.91992737 -0.00017274 -0.00000546 0.36D-05 0.84D-06 5 5 6717.85 6 1.48069380 -1.43733951 -385.91998104 -0.00005367 -0.00000086 0.49D-06 0.16D-06 6 6 8136.52 7 1.48083755 -1.43735934 -385.92000086 -0.00001983 -0.00000013 0.72D-07 0.26D-07 6 1 9457.93 8 1.48087337 -1.43735810 -385.91999963 0.00000124 -0.00000002 0.12D-07 0.43D-08 6 3 10749.56 9 1.48089261 -1.43736425 -385.92000577 -0.00000615 0.00000000 0.26D-08 0.76D-09 6 2 11997.35 10 1.48089367 -1.43736408 -385.92000561 0.00000017 0.00000000 0.76D-09 0.18D-09 6 4 12979.86 Norm of t1 vector: 0.12436093 S-energy: -0.00298710 T1 diagnostic: 0.01161444 D1 diagnostic: 0.03305490 Norm of t2 vector: 0.68222286 P-energy: -1.43437698 Alpha-Beta: -1.12412954 Alpha-Alpha: -0.16168394 Beta-Beta: -0.14856350 Spin contamination 0.00000000 Memory could be reduced to 1557.97 Mwords without degradation in triples RESULTS ======= Reference energy -384.482641524850 CABS relaxation correction to RHF -0.017217505068 New reference energy -384.499859029918 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.002987099806 RCCSD-F12a pair energy -1.705806748856 RCCSD-F12a correlation energy -1.708793848662 Triples (T) contribution -0.056451917710 Total correlation energy -1.765245766372 RHF-RCCSD-F12a energy -386.208652878580 RHF-RCCSD[T]-F12a energy -386.267057328222 RHF-RCCSD-T-F12a energy -386.264289340312 !RHF-RCCSD(T)-F12a energy -386.265104796290 Program statistics: Available memory in ccsd: 3989994650 Min. memory needed in ccsd: 257323682 Max. memory used in ccsd: 378368707 Max. memory used in cckext: 306488757 (10 integral passes) Max. memory used in cckint: 662176354 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 17.85 500 610 700 900 950 970 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 7.30 700 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 * 35799.59 35708.20 32.80 51.56 2.21 4.26 0.09 0.33 REAL TIME * 38503.05 SEC DISK USED * 113.38 GB SF USED * 83.60 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -386.26510480 -384.48264152 -384.38036039 -379.61021674 ********************************************************************************************************************************** Variable memory released