Primary working directories : /scratch/9495606 Secondary working directories : /scratch/9495606 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/methyl/2-mp/irc-16/avtz/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/methyl/2-mp/irc-16/avtz/ 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 C 1.3803938902 -1.2488317737 -0.9380560915 H 1.7925010254 -2.0836166217 -0.3720313124 H 0.6115284337 -1.6289396367 -1.6088762083 H 2.1747268047 -0.8155685341 -1.5441252336 C 0.8263262471 -0.2014723301 0.0209364688 C -0.3345145082 -0.7578254484 0.863411058 H -0.5444509342 -0.0656676131 1.6813157169 H 0.0228912246 -1.6795604297 1.32611231 C -1.6380254423 -1.0415753034 0.0961635739 H -2.1763169006 -1.8261290912 0.644059245 H -1.4184660128 -1.4589460721 -0.886028433 C -2.5388621933 0.1321543091 -0.0410425352 H -3.0378984821 0.3539153922 -0.9735339134 H -2.8781778254 0.6506076047 0.8480524564 H -1.0855111892 1.7240521785 -0.1577214423 C 1.9300458826 0.3227135408 0.931456987 H 1.5619404211 1.143256923 1.5439050155 H 2.2829872467 -0.4714233216 1.5904954885 H 2.7705558811 0.6811770291 0.3379681385 O 0.3869406448 0.8285663286 -0.8748375623 O -0.1364972139 1.9255118696 -0.1376277266 } 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= 0.40 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: 03-Apr-18 TIME: 14:14:55 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 1330000000 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 2.608566406 -2.359950037 -1.772669109 2 H 1.00 3.387336028 -3.937464778 -0.703037293 3 H 1.00 1.155621261 -3.078249798 -3.040335413 4 H 1.00 4.109638072 -1.541201171 -2.917973804 5 C 6.00 1.561530302 -0.380727527 0.039564192 6 C 6.00 -0.632140807 -1.432082553 1.631610438 7 H 1.00 -1.028863158 -0.124093804 3.177226245 8 H 1.00 0.043258145 -3.173909233 2.505989085 9 C 6.00 -3.095419482 -1.968292069 0.181722818 10 H 1.00 -4.112642917 -3.450883863 1.217095585 11 H 1.00 -2.680512291 -2.757008517 -1.674351083 12 C 6.00 -4.797754231 0.249735451 -0.077559151 13 H 1.00 -5.740796146 0.668803165 -1.839712476 14 H 1.00 -5.438967848 1.229470192 1.602586888 15 H 1.00 -2.051318860 3.257986454 -0.298050331 16 C 6.00 3.647258139 0.609840211 1.760198609 17 H 1.00 2.951639629 2.160442482 2.917557652 18 H 1.00 4.314220658 -0.890860970 3.005600887 19 H 1.00 5.235591847 1.287238032 0.638667223 20 O 8.00 0.731211848 1.565763443 -1.653203402 21 O 8.00 -0.257942352 3.638690096 -0.260078711 Bond lengths in Bohr (Angstrom) 1-2 2.058918917 1-3 2.057664210 1-4 2.057981704 1-5 2.880589503 5-6 2.907258430 ( 1.089532966) ( 1.088869004) ( 1.089037014) ( 1.524342313) ( 1.538454902) 5-16 2.879595084 5-20 2.709929512 6- 7 2.063286556 6- 8 2.062683191 6- 9 2.908167221 ( 1.523816090) ( 1.434032936) ( 1.091844221) ( 1.091524934) ( 1.538935813) 9-10 2.074805705 9-11 2.058939518 9-12 2.807991598 12-13 2.042089651 12-14 2.047907658 ( 1.097939892) ( 1.089543868) ( 1.485925157) ( 1.080627302) ( 1.083706059) 15-21 1.833732916 16-17 2.056145051 16-18 2.061060375 16-19 2.059005688 20-21 2.686307381 ( 0.970369667) ( 1.088065099) ( 1.090666177) ( 1.089578883) ( 1.421532643) Bond angles 1- 5- 6 111.73430773 1- 5-16 110.42602690 1- 5-20 102.23439421 2- 1- 3 108.64318246 2-1-4 108.54513389 2-1-5 109.69950601 3-1-4 108.12300983 3-1-5 111.76349107 4-1-5 109.99162156 5-6-7 109.02916442 5-6-8 106.88459295 5-6-9 115.64423666 5-16-17 110.53065368 5-16-18 110.18031954 5-16-19 110.26989278 5-20-21 110.06873277 6- 5-16 110.10353123 6- 5-20 111.75428924 6- 9-10 107.35158102 6- 9-11 110.44926562 6- 9-12 114.44986735 7- 6- 8 106.30407937 7- 6- 9 109.11672492 8- 6- 9 109.45015002 9-12-13 121.44933458 9-12-14 119.46934632 10- 9-11 105.95733820 10- 9-12 108.25749918 11- 9-12 109.96915461 13-12-14 117.72218955 15-21-20 100.90447091 16- 5-20 110.37054424 17-16-18 108.56956540 17-16-19 108.63089634 18-16-19 108.60557865 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 423.16033357 Eigenvalues of metric 1 0.199E+00 0.212E+00 0.223E+00 0.239E+00 0.275E+00 0.306E+00 0.328E+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 6.816 MB (compressed) written to integral file ( 74.8%) Node minimum: 2.097 MB, node maximum: 2.359 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 342009. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 342009 RECORD LENGTH: 524288 Memory used in sort: 0.90 MW SORT1 READ 1129721. AND WROTE 326779. INTEGRALS IN 1 RECORDS. CPU TIME: 0.05 SEC, REAL TIME: 0.10 SEC SORT2 READ 975422. AND WROTE 1024596. INTEGRALS IN 27 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.02 SEC Node minimum: 341055. Node maximum: 342009. 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 * 0.70 0.55 REAL TIME * 1.63 SEC DISK USED * 16.49 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 -379.53071070 1119.882277 -0.62415 -1.25709 0.73252 0 start 2 0.000D+00 0.710D-02 -379.59391521 1115.630425 -0.44245 -0.80657 0.45111 1 diag,B 3 0.115D-01 0.207D-02 -379.60134475 1114.585837 -0.38185 -0.66801 0.37367 2 diag,B 4 0.406D-02 0.525D-03 -379.60203490 1114.485584 -0.37552 -0.65153 0.36434 3 diag,B 5 0.113D-02 0.142D-03 -379.60210835 1114.498370 -0.37857 -0.65175 0.36480 4 diag,B 6 0.325D-03 0.395D-04 -379.60211475 1114.494809 -0.37993 -0.65105 0.36387 5 diag,B 7 0.103D-03 0.101D-04 -379.60211513 1114.493483 -0.37997 -0.65099 0.36374 6 fixocc 8 0.277D-04 0.409D-05 -379.60211520 1114.493333 -0.37982 -0.65113 0.36379 7 diag,B 9 0.144D-04 0.107D-05 -379.60211520 1114.493307 -0.37976 -0.65115 0.36381 8 diag,B 10 0.369D-05 0.331D-06 -379.60211521 1114.493296 -0.37975 -0.65115 0.36381 0 orth Final alpha occupancy: 33 Final beta occupancy: 32 !RHF STATE 1.1 Energy -379.602115205166 Nuclear energy 423.16033357 One-electron energy -1360.00909656 Two-electron energy 557.24664779 Virial quotient -1.00822275 !RHF STATE 1.1 Dipole moment -0.37975365 -0.65114569 0.36381498 Dipole moment /Debye -0.96517427 -1.65493885 0.92466488 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.293456 -20.292141 -11.103324 -11.055847 -11.048273 -11.040953 -11.034717 -11.004452 -1.392201 -1.145420 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.033293 -0.978900 -0.904300 -0.878001 -0.772907 -0.703867 -0.618789 -0.615175 -0.596790 -0.566189 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.552904 -0.538709 -0.517855 -0.495804 -0.485275 -0.480600 -0.464242 -0.453284 -0.438738 -0.405507 31.1 32.1 33.1 34.1 35.1 -0.345172 -0.332001 -0.337621 0.476251 0.549375 HOMO 33.1 -0.337621 = -9.1871eV LUMO 34.1 0.476251 = 12.9595eV LUMO-HOMO 0.813872 = 22.1466eV ********************************************************************************************************************************** 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 * 0.85 0.15 0.55 REAL TIME * 2.05 SEC DISK USED * 59.66 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 2.608566406 -2.359950037 -1.772669109 2 H 1.00 3.387336028 -3.937464778 -0.703037293 3 H 1.00 1.155621261 -3.078249798 -3.040335413 4 H 1.00 4.109638072 -1.541201171 -2.917973804 5 C 6.00 1.561530302 -0.380727527 0.039564192 6 C 6.00 -0.632140807 -1.432082553 1.631610438 7 H 1.00 -1.028863158 -0.124093804 3.177226245 8 H 1.00 0.043258145 -3.173909233 2.505989085 9 C 6.00 -3.095419482 -1.968292069 0.181722818 10 H 1.00 -4.112642917 -3.450883863 1.217095585 11 H 1.00 -2.680512291 -2.757008517 -1.674351083 12 C 6.00 -4.797754231 0.249735451 -0.077559151 13 H 1.00 -5.740796146 0.668803165 -1.839712476 14 H 1.00 -5.438967848 1.229470192 1.602586888 15 H 1.00 -2.051318860 3.257986454 -0.298050331 16 C 6.00 3.647258139 0.609840211 1.760198609 17 H 1.00 2.951639629 2.160442482 2.917557652 18 H 1.00 4.314220658 -0.890860970 3.005600887 19 H 1.00 5.235591847 1.287238032 0.638667223 20 O 8.00 0.731211848 1.565763443 -1.653203402 21 O 8.00 -0.257942352 3.638690096 -0.260078711 Bond lengths in Bohr (Angstrom) 1-2 2.058918917 1-3 2.057664210 1-4 2.057981704 1-5 2.880589503 5-6 2.907258430 ( 1.089532966) ( 1.088869004) ( 1.089037014) ( 1.524342313) ( 1.538454902) 5-16 2.879595084 5-20 2.709929512 6- 7 2.063286556 6- 8 2.062683191 6- 9 2.908167221 ( 1.523816090) ( 1.434032936) ( 1.091844221) ( 1.091524934) ( 1.538935813) 9-10 2.074805705 9-11 2.058939518 9-12 2.807991598 12-13 2.042089651 12-14 2.047907658 ( 1.097939892) ( 1.089543868) ( 1.485925157) ( 1.080627302) ( 1.083706059) 15-21 1.833732916 16-17 2.056145051 16-18 2.061060375 16-19 2.059005688 20-21 2.686307381 ( 0.970369667) ( 1.088065099) ( 1.090666177) ( 1.089578883) ( 1.421532643) Bond angles 1- 5- 6 111.73430773 1- 5-16 110.42602690 1- 5-20 102.23439421 2- 1- 3 108.64318246 2-1-4 108.54513389 2-1-5 109.69950601 3-1-4 108.12300983 3-1-5 111.76349107 4-1-5 109.99162156 5-6-7 109.02916442 5-6-8 106.88459295 5-6-9 115.64423666 5-16-17 110.53065368 5-16-18 110.18031954 5-16-19 110.26989278 5-20-21 110.06873277 6- 5-16 110.10353123 6- 5-20 111.75428924 6- 9-10 107.35158102 6- 9-11 110.44926562 6- 9-12 114.44986735 7- 6- 8 106.30407937 7- 6- 9 109.11672492 8- 6- 9 109.45015002 9-12-13 121.44933458 9-12-14 119.46934632 10- 9-11 105.95733820 10- 9-12 108.25749918 11- 9-12 109.96915461 13-12-14 117.72218955 15-21-20 100.90447091 16- 5-20 110.37054424 17-16-18 108.56956540 17-16-19 108.63089634 18-16-19 108.60557865 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 423.16033357 Eigenvalues of metric 1 0.217E-02 0.271E-02 0.387E-02 0.433E-02 0.723E-02 0.762E-02 0.117E-01 0.131E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 473.170 MB (compressed) written to integral file ( 46.9%) Node minimum: 149.422 MB, node maximum: 166.461 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 41367378. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 3 SEGMENT LENGTH: 15995235 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 126181378. AND WROTE 38049427. INTEGRALS IN 110 RECORDS. CPU TIME: 2.45 SEC, REAL TIME: 3.65 SEC SORT2 READ 114147097. AND WROTE 124086381. INTEGRALS IN 1905 RECORDS. CPU TIME: 0.58 SEC, REAL TIME: 1.26 SEC Node minimum: 41356876. Node maximum: 41367378. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.30 500 610 700 900 950 970 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 * 8.77 7.91 0.15 0.55 REAL TIME * 12.48 SEC DISK USED * 1.87 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> = 0.999673 <10.1|10.1> = 0.999681 <11.1|11.1> = 0.999845 <12.1|12.1> = 0.999820 <13.1|13.1> = 0.999868 <14.1|14.1> = 0.999833 <15.1|15.1> = 0.999772 <16.1|16.1> = 0.999348 <17.1|17.1> = 0.999039 <18.1|18.1> = 0.998672 <19.1|19.1> = 0.998822 <20.1|20.1> = 0.999169 <21.1|21.1> = 0.999432 <22.1|22.1> = 0.999191 <23.1|23.1> = 0.999033 <24.1|24.1> = 0.999366 <25.1|25.1> = 0.998268 <26.1|26.1> = 0.998869 <27.1|27.1> = 0.998717 <28.1|28.1> = 0.998812 <29.1|29.1> = 0.998919 <30.1|30.1> = 0.997923 <31.1|31.1> = 0.995989 <32.1|32.1> = 0.996617 <33.1|33.1> = 0.998275 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 -383.90667171 1118.538652 -0.34863 -0.66473 0.39052 0 start 2 0.000D+00 0.111D-01 -384.32463131 1111.145142 -0.28743 -0.57055 0.30717 1 diag,B 3 0.196D-01 0.254D-02 -384.36427448 1111.815168 -0.38622 -0.76232 0.42081 2 diag,B 4 0.610D-02 0.874D-03 -384.37097417 1111.395875 -0.42687 -0.77261 0.42336 3 diag,B 5 0.216D-02 0.328D-03 -384.37245651 1111.434439 -0.45353 -0.80700 0.44042 4 diag,B 6 0.992D-03 0.110D-03 -384.37264583 1111.465614 -0.46386 -0.81545 0.44523 5 diag,B 7 0.411D-03 0.243D-04 -384.37265500 1111.462170 -0.46412 -0.81590 0.44616 6 diag,B 8 0.760D-04 0.899D-05 -384.37265644 1111.468080 -0.46390 -0.81611 0.44625 7 orth 9 0.284D-04 0.322D-05 -384.37265663 1111.468969 -0.46373 -0.81598 0.44651 8 diag,B 10 0.820D-05 0.156D-05 -384.37265668 1111.468566 -0.46364 -0.81595 0.44649 9 diag,B 11 0.389D-05 0.756D-06 -384.37265669 1111.468767 -0.46365 -0.81595 0.44652 0 orth Final alpha occupancy: 33 Final beta occupancy: 32 !RHF STATE 1.1 Energy -384.372656692863 Nuclear energy 423.16033357 One-electron energy -1363.26737371 Two-electron energy 555.73438345 Virial quotient -1.00048270 !RHF STATE 1.1 Dipole moment -0.46364667 -0.81595463 0.44651676 Dipole moment /Debye -1.17839510 -2.07381396 1.13485808 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.604603 -20.604158 -11.287091 -11.238285 -11.237022 -11.230730 -11.222397 -11.214640 -1.472534 -1.219501 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.082651 -1.026794 -0.941836 -0.921600 -0.816372 -0.759017 -0.701165 -0.666260 -0.649697 -0.617662 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.594344 -0.587368 -0.569634 -0.543859 -0.534694 -0.524333 -0.510249 -0.501010 -0.488535 -0.471436 31.1 32.1 33.1 34.1 35.1 -0.447893 -0.426567 -0.370838 0.176990 0.194605 HOMO 33.1 -0.370838 = -10.0910eV LUMO 34.1 0.176990 = 4.8161eV LUMO-HOMO 0.547827 = 14.9071eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.30 500 610 700 900 950 970 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 * 14.24 5.47 7.91 0.15 0.55 REAL TIME * 18.62 SEC DISK USED * 1.89 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 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 2.608566406 -2.359950037 -1.772669109 2 H 1.00 3.387336028 -3.937464778 -0.703037293 3 H 1.00 1.155621261 -3.078249798 -3.040335413 4 H 1.00 4.109638072 -1.541201171 -2.917973804 5 C 6.00 1.561530302 -0.380727527 0.039564192 6 C 6.00 -0.632140807 -1.432082553 1.631610438 7 H 1.00 -1.028863158 -0.124093804 3.177226245 8 H 1.00 0.043258145 -3.173909233 2.505989085 9 C 6.00 -3.095419482 -1.968292069 0.181722818 10 H 1.00 -4.112642917 -3.450883863 1.217095585 11 H 1.00 -2.680512291 -2.757008517 -1.674351083 12 C 6.00 -4.797754231 0.249735451 -0.077559151 13 H 1.00 -5.740796146 0.668803165 -1.839712476 14 H 1.00 -5.438967848 1.229470192 1.602586888 15 H 1.00 -2.051318860 3.257986454 -0.298050331 16 C 6.00 3.647258139 0.609840211 1.760198609 17 H 1.00 2.951639629 2.160442482 2.917557652 18 H 1.00 4.314220658 -0.890860970 3.005600887 19 H 1.00 5.235591847 1.287238032 0.638667223 20 O 8.00 0.731211848 1.565763443 -1.653203402 21 O 8.00 -0.257942352 3.638690096 -0.260078711 Bond lengths in Bohr (Angstrom) 1-2 2.058918917 1-3 2.057664210 1-4 2.057981704 1-5 2.880589503 5-6 2.907258430 ( 1.089532966) ( 1.088869004) ( 1.089037014) ( 1.524342313) ( 1.538454902) 5-16 2.879595084 5-20 2.709929512 6- 7 2.063286556 6- 8 2.062683191 6- 9 2.908167221 ( 1.523816090) ( 1.434032936) ( 1.091844221) ( 1.091524934) ( 1.538935813) 9-10 2.074805705 9-11 2.058939518 9-12 2.807991598 12-13 2.042089651 12-14 2.047907658 ( 1.097939892) ( 1.089543868) ( 1.485925157) ( 1.080627302) ( 1.083706059) 15-21 1.833732916 16-17 2.056145051 16-18 2.061060375 16-19 2.059005688 20-21 2.686307381 ( 0.970369667) ( 1.088065099) ( 1.090666177) ( 1.089578883) ( 1.421532643) Bond angles 1- 5- 6 111.73430773 1- 5-16 110.42602690 1- 5-20 102.23439421 2- 1- 3 108.64318246 2-1-4 108.54513389 2-1-5 109.69950601 3-1-4 108.12300983 3-1-5 111.76349107 4-1-5 109.99162156 5-6-7 109.02916442 5-6-8 106.88459295 5-6-9 115.64423666 5-16-17 110.53065368 5-16-18 110.18031954 5-16-19 110.26989278 5-20-21 110.06873277 6- 5-16 110.10353123 6- 5-20 111.75428924 6- 9-10 107.35158102 6- 9-11 110.44926562 6- 9-12 114.44986735 7- 6- 8 106.30407937 7- 6- 9 109.11672492 8- 6- 9 109.45015002 9-12-13 121.44933458 9-12-14 119.46934632 10- 9-11 105.95733820 10- 9-12 108.25749918 11- 9-12 109.96915461 13-12-14 117.72218955 15-21-20 100.90447091 16- 5-20 110.37054424 17-16-18 108.56956540 17-16-19 108.63089634 18-16-19 108.60557865 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 423.16033357 Eigenvalues of metric 1 0.320E-04 0.589E-04 0.108E-03 0.139E-03 0.185E-03 0.262E-03 0.288E-03 0.397E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 8516.796 MB (compressed) written to integral file ( 48.0%) Node minimum: 2691.432 MB, node maximum: 3030.647 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 680630853. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 22 SEGMENT LENGTH: 31997262 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 2216061254. AND WROTE 623917035. INTEGRALS IN 1794 RECORDS. CPU TIME: 41.86 SEC, REAL TIME: 61.18 SEC SORT2 READ 1875497493. AND WROTE 2041828656. INTEGRALS IN 34683 RECORDS. CPU TIME: 10.73 SEC, REAL TIME: 20.26 SEC Node minimum: 680588251. Node maximum: 680630853. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 17.83 500 610 700 900 950 970 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 * 96.45 82.20 5.47 7.91 0.15 0.55 REAL TIME * 134.84 SEC DISK USED * 30.97 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> = 0.999953 <11.1|11.1> = 0.999949 <12.1|12.1> = 0.999949 <13.1|13.1> = 0.999955 <14.1|14.1> = 0.999955 <15.1|15.1> = 0.999950 <16.1|16.1> = 0.999928 <17.1|17.1> = 0.999909 <18.1|18.1> = 0.999926 <19.1|19.1> = 0.999919 <20.1|20.1> = 0.999916 <21.1|21.1> = 0.999924 <22.1|22.1> = 0.999909 <23.1|23.1> = 0.999917 <24.1|24.1> = 0.999890 <25.1|25.1> = 0.999923 <26.1|26.1> = 0.999917 <27.1|27.1> = 0.999910 <28.1|28.1> = 0.999908 <29.1|29.1> = 0.999892 <30.1|30.1> = 0.999862 <31.1|31.1> = 0.999846 <32.1|32.1> = 0.999854 <33.1|33.1> = 0.999877 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 -384.43515764 1111.469182 -0.46174 -0.81821 0.44714 0 start 2 0.000D+00 0.278D-02 -384.47274522 1111.908172 -0.44790 -0.81232 0.42846 1 diag,B 3 0.881D-02 0.435D-03 -384.47497802 1111.612950 -0.44677 -0.82401 0.43275 2 diag,B 4 0.213D-02 0.909D-04 -384.47520921 1111.610538 -0.44788 -0.84181 0.44165 3 diag,B 5 0.519D-03 0.290D-04 -384.47523732 1111.555705 -0.44846 -0.84891 0.44405 4 diag,B 6 0.148D-03 0.104D-04 -384.47524071 1111.560431 -0.44884 -0.85231 0.44605 5 diag,B 7 0.599D-04 0.363D-05 -384.47524110 1111.560962 -0.44887 -0.85332 0.44606 6 diag,B 8 0.218D-04 0.164D-05 -384.47524118 1111.560915 -0.44883 -0.85361 0.44623 7 orth 9 0.896D-05 0.543D-06 -384.47524118 1111.561136 -0.44878 -0.85367 0.44620 0 orth Final alpha occupancy: 33 Final beta occupancy: 32 !RHF STATE 1.1 Energy -384.475241184918 Nuclear energy 423.16033357 One-electron energy -1363.41614251 Two-electron energy 555.78056775 Virial quotient -1.00103929 !RHF STATE 1.1 Dipole moment -0.44878201 -0.85366903 0.44620465 Dipole moment /Debye -1.14061538 -2.16966813 1.13406483 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.607225 -20.605673 -11.288638 -11.234313 -11.233448 -11.227051 -11.216462 -11.208868 -1.473557 -1.220670 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.082532 -1.026955 -0.942039 -0.921681 -0.817182 -0.760982 -0.704767 -0.668323 -0.651895 -0.620296 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.596260 -0.589632 -0.571822 -0.546695 -0.536995 -0.526361 -0.512540 -0.502724 -0.490904 -0.474108 31.1 32.1 33.1 34.1 35.1 -0.451342 -0.429841 -0.371554 0.046259 0.052289 HOMO 33.1 -0.371554 = -10.1105eV LUMO 34.1 0.046259 = 1.2588eV LUMO-HOMO 0.417813 = 11.3693eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 17.83 500 610 700 900 950 970 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 * 188.82 92.37 82.20 5.47 7.91 0.15 0.55 REAL TIME * 241.31 SEC DISK USED * 31.03 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 ) For full I/O caching in triples, increase memory by 93.02 Mwords to 1423.30 Mwords. 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: 240.89 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 24.44 sec Construction of ABS: Pseudo-inverse stability 2.11E-10 Smallest eigenvalue of S 3.02E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 2.02E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 3.02E-05 (threshold= 3.02E-05, 0 functions deleted, 814 kept) Construction of CABS: Pseudo-inverse stability 7.41E-10 Smallest eigenvalue of S 1.84E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.84E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.84E-06 (threshold= 1.84E-06, 0 functions deleted, 814 kept) CPU time for basis constructions 2.13 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 2.78 sec TOTAL ALPHA BETA Singles Contributions MO -0.002702353 -0.001365193 -0.001337160 Singles Contributions CABS -0.017037450 -0.008531887 -0.008505563 Pure DF-RHF relaxation -0.016928184 CPU time for singles 9.69 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 449.19 sec CPU time for F12 matrices 147.42 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 1.42376143 -1.67067828 -386.16284765 -1.6876E+00 4.22E-01 7.03 1 1 1 0 0 2 1.42393259 -1.67085373 -386.16302310 -1.7546E-04 6.65E-05 31.54 0 0 0 1 1 3 1.42406989 -1.67100694 -386.16317631 -1.5321E-04 2.90E-07 62.97 0 0 0 2 2 4 1.42407111 -1.67100750 -386.16317687 -5.5991E-07 1.18E-09 100.98 0 0 0 3 3 - - Continuing with F12/conv. amplitude coupling turned on. 5 1.42689474 -1.67997724 -386.17214661 -8.9703E-03 4.10E-04 131.15 1 1 1 1 1 6 1.42689352 -1.67997765 -386.17214702 -4.1136E-07 9.78E-09 168.61 1 1 1 2 2 CPU time for iterative RMP2-F12 168.61 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.280600287 -0.246711708 -0.017769657 -0.016118922 RMP2-F12/3*C(FIX) -0.271630134 -0.240112195 -0.016530139 -0.014987800 RMP2-F12/3*C(DX) -0.274178034 -0.242586533 -0.016571905 -0.015019596 RMP2-F12/3*C(FIX,DX) -0.296154209 -0.264429624 -0.016576863 -0.015147721 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.396675015 -1.055823067 -0.177311630 -0.163540318 RMP2-F12/3C(FIX) -1.677275302 -1.302534774 -0.195081287 -0.179659240 RMP2-F12/3*C(FIX) -1.668305148 -1.295935261 -0.193841769 -0.178528118 RMP2-F12/3*C(DX) -1.670853049 -1.298409600 -0.193883535 -0.178559914 RMP2-F12/3*C(FIX,DX) -1.692829223 -1.320252691 -0.193888493 -0.178688039 Reference energy -384.475241184916 CABS relaxation correction to RHF -0.016928183705 New reference energy -384.492169368620 RMP2-F12 singles (MO) energy -0.002702352775 RMP2-F12 pair energy -1.677275301660 RMP2-F12 correlation energy -1.679977654435 RMP2-F12/3C(FIX) energy -386.172147023055 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.41954821 -1.39452273 -385.86976392 -1.39452273 -0.00486057 0.88D-05 0.18D-02 1 1 1097.55 2 1.42378185 -1.39973501 -385.87497619 -0.00521228 -0.00000408 0.11D-06 0.18D-05 2 2 1123.99 3 1.42386155 -1.39978953 -385.87503072 -0.00005452 -0.00000001 0.35D-08 0.41D-08 3 3 1159.65 4 1.42386208 -1.39978941 -385.87503059 0.00000012 0.00000000 0.83D-10 0.15D-10 4 4 1247.23 Norm of t1 vector: 0.03419894 S-energy: -0.00225757 T1 diagnostic: 0.00020247 Norm of t2 vector: 0.65014807 P-energy: -1.39753184 Alpha-Beta: -1.05726352 Alpha-Alpha: -0.17706738 Beta-Beta: -0.16320094 Spin contamination 0.00000000 Reference energy -384.492169368620 RHF-RMP2 correlation energy -1.399789409739 !RHF-RMP2 energy -385.891958778359 (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 1.42899858 -1.39333014 -385.86857132 -1.39333014 -0.03877337 0.58D-02 0.76D-02 1 1 4269.32 2 1.46239807 -1.42911614 -385.90435733 -0.03578600 -0.00296207 0.24D-03 0.91D-03 2 2 6406.25 3 1.47498387 -1.43680501 -385.91204620 -0.00768887 -0.00028717 0.10D-03 0.63D-04 3 3 8326.66 4 1.47965612 -1.43903671 -385.91427789 -0.00223170 -0.00003210 0.12D-04 0.79D-05 4 4 10289.08 5 1.48077351 -1.43921366 -385.91445485 -0.00017696 -0.00000628 0.46D-05 0.88D-06 5 5 13354.83 6 1.48123682 -1.43927109 -385.91451228 -0.00005743 -0.00000112 0.69D-06 0.21D-06 6 6 16416.57 7 1.48141461 -1.43929516 -385.91453635 -0.00002407 -0.00000020 0.13D-06 0.34D-07 6 1 18248.04 8 1.48146343 -1.43929396 -385.91453514 0.00000120 -0.00000003 0.18D-07 0.75D-08 6 3 19965.98 9 1.48148903 -1.43930150 -385.91454269 -0.00000754 -0.00000001 0.43D-08 0.11D-08 6 2 22043.17 10 1.48149083 -1.43930122 -385.91454240 0.00000028 0.00000000 0.92D-09 0.28D-09 6 4 23861.62 Norm of t1 vector: 0.12329595 S-energy: -0.00285746 T1 diagnostic: 0.01154460 D1 diagnostic: 0.03106742 Norm of t2 vector: 0.68285353 P-energy: -1.43644376 Alpha-Beta: -1.12543528 Alpha-Alpha: -0.16232473 Beta-Beta: -0.14868375 Spin contamination 0.00000000 For full I/O caching in triples, increase memory by 227.69 Mwords to 1557.97 Mwords. RESULTS ======= Reference energy -384.475241184915 CABS relaxation correction to RHF -0.016928183705 New reference energy -384.492169368620 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.002857456599 RCCSD-F12a pair energy -1.707746275770 RCCSD-F12a correlation energy -1.710603732369 Triples (T) contribution -0.056963884749 Total correlation energy -1.767567617118 RHF-RCCSD-F12a energy -386.202773100989 RHF-RCCSD[T]-F12a energy -386.261683631382 RHF-RCCSD-T-F12a energy -386.258919839886 !RHF-RCCSD(T)-F12a energy -386.259736985738 Program statistics: Available memory in ccsd: 1329994650 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 * 85705.02 85516.20 92.37 82.20 5.47 7.91 0.15 0.55 REAL TIME * 90546.22 SEC DISK USED * 66.76 GB SF USED * 82.85 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -386.25973699 -384.47524118 -384.37265669 -379.60211521 ********************************************************************************************************************************** Variable memory released