Primary working directories : /scratch/9495605 Secondary working directories : /scratch/9495605 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/methyl/2-ma/irc-15/avtz/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/methyl/2-ma/irc-15/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 2.0822416591 -0.1194052017 -0.7566267569 H 2.4167228122 -1.1564328321 -0.7215994969 H 1.9670732825 0.1767521475 -1.7991969595 H 2.8486629019 0.5096136728 -0.304821574 C 0.7663174784 0.0492176653 -0.0096447414 C -0.3310974142 -0.7538446276 -0.7285108531 H 0.0106983834 -1.7860358882 -0.8339073278 H -0.4277647378 -0.345654788 -1.7376874978 C -1.708868541 -0.7666319592 -0.0545799359 H -1.642978492 -1.2244471591 0.9337309427 H -2.3478361087 -1.4405251683 -0.6438504516 C -2.371159405 0.5594152985 0.0380282257 H -2.4095898525 1.2033360336 -0.8315648716 H -3.0095943436 0.8070613327 0.8742266873 H -0.4015767323 1.5846114212 0.2933099676 C 0.9273810914 -0.3846531127 1.4468232199 H 0.0341668298 -0.1513807411 2.027744655 H 1.1123993729 -1.4576927736 1.5210467516 H 1.7655486478 0.1455618198 1.8975106306 O 0.4822821677 1.4452188604 -0.0622646139 } 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= 0.34 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: 07:37:12 ********************************************************************************************************************************** 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 3.934866475 -0.225643130 -1.429817354 2 H 1.00 4.566944251 -2.185341342 -1.363625426 3 H 1.00 3.717229784 0.334013152 -3.399989510 4 H 1.00 5.383192725 0.963030274 -0.576029294 5 C 6.00 1.448130164 0.093007908 -0.018225920 6 C 6.00 -0.625683436 -1.424559892 -1.376685996 7 H 1.00 0.020217015 -3.375118690 -1.575856469 8 H 1.00 -0.808358203 -0.653192885 -3.283753473 9 C 6.00 -3.229293537 -1.448724446 -0.103141131 10 H 1.00 -3.104779390 -2.313869793 1.764495762 11 H 1.00 -4.436767247 -2.722198054 -1.216701023 12 C 6.00 -4.480841889 1.057141708 0.071862932 13 H 1.00 -4.553464910 2.273975548 -1.571429868 14 H 1.00 -5.687309076 1.525124890 1.652049016 15 H 1.00 -0.758870045 2.994481611 0.554275510 16 C 6.00 1.752496282 -0.726889039 2.734099646 17 H 1.00 0.064565951 -0.286068142 3.831882062 18 H 1.00 2.102130164 -2.754640126 2.874361794 19 H 1.00 3.336403416 0.275071975 3.585775423 20 O 8.00 0.911381215 2.731067846 -0.117663068 Bond lengths in Bohr (Angstrom) 1-2 2.060174936 1-3 2.059650263 1-4 2.059016134 1-5 2.877148996 5-6 2.906738491 ( 1.090197623) ( 1.089919978) ( 1.089584411) ( 1.522521675) ( 1.538179762) 5-16 2.887934514 5-20 2.693946439 6- 7 2.064348782 6- 8 2.065256277 6- 9 2.898497198 ( 1.528229126) ( 1.425575058) ( 1.092406327) ( 1.092886553) ( 1.533818658) 9-10 2.062049420 9-11 2.078399245 9-12 2.806486217 12-13 2.046062052 12-14 2.042439569 ( 1.091189557) ( 1.099841512) ( 1.485128543) ( 1.082729406) ( 1.080812470) 15-20 1.819512994 16-17 2.061203071 16-18 2.062448010 16-19 2.058649876 ( 0.962844808) ( 1.090741688) ( 1.091400481) ( 1.089390595) Bond angles 1- 5- 6 109.23998658 1- 5-16 110.18479861 1- 5-20 105.22153194 2- 1- 3 108.76120094 2-1-4 108.66369095 2-1-5 110.77893777 3-1-4 108.30674479 3-1-5 110.35799748 4-1-5 109.91226478 5-6-7 108.37116420 5-6-8 107.43718125 5-6-9 116.09583319 5-16-17 111.13460821 5-16-18 111.21132019 5-16-19 109.70570851 5-20-15 108.12161733 6- 5-16 111.86203846 6- 5-20 110.60082631 6- 9-10 110.31695275 6- 9-11 106.95106990 6- 9-12 114.86825622 7- 6- 8 106.94737389 7- 6- 9 108.39497631 8- 6- 9 109.23162705 9-12-13 119.78602835 9-12-14 121.08114489 10- 9-11 105.26446921 10- 9-12 110.18575978 11- 9-12 108.74859089 13-12-14 117.65476023 16- 5-20 109.52337136 17-16-18 108.23236265 17-16-19 107.79616186 18-16-19 108.66018152 NUCLEAR CHARGE: 57 NUMBER OF PRIMITIVE AOS: 144 NUMBER OF SYMMETRY AOS: 144 NUMBER OF CONTRACTIONS: 48 ( 48A ) NUMBER OF CORE ORBITALS: 7 ( 7A ) NUMBER OF VALENCE ORBITALS: 41 ( 41A ) NUCLEAR REPULSION ENERGY 333.80977272 Eigenvalues of metric 1 0.200E+00 0.212E+00 0.224E+00 0.240E+00 0.273E+00 0.304E+00 0.329E+00 0.347E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.243 MB (compressed) written to integral file ( 78.4%) Node minimum: 1.573 MB, node maximum: 1.835 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 231084. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 231084 RECORD LENGTH: 524288 Memory used in sort: 0.79 MW SORT1 READ 766835. AND WROTE 223410. INTEGRALS IN 1 RECORDS. CPU TIME: 0.03 SEC, REAL TIME: 0.07 SEC SORT2 READ 665942. AND WROTE 692076. INTEGRALS IN 18 RECORDS. CPU TIME: 0.02 SEC, REAL TIME: 0.01 SEC Node minimum: 230300. Node maximum: 231084. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.19 500 610 700 900 950 970 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 * 0.59 0.45 REAL TIME * 1.52 SEC DISK USED * 15.36 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: 29+ 28- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.14E-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: 29 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 -305.71460720 884.169334 -0.73217 -1.10734 0.29506 0 start 2 0.000D+00 0.925D-02 -305.79562508 879.687358 -0.43316 -0.56840 0.15567 1 diag,B 3 0.151D-01 0.203D-02 -305.80150785 878.888984 -0.39233 -0.49319 0.14733 2 diag,B 4 0.352D-02 0.662D-03 -305.80245828 878.810705 -0.38875 -0.47845 0.15040 3 diag,B 5 0.148D-02 0.163D-03 -305.80254308 878.819233 -0.39188 -0.47507 0.15320 4 diag,B 6 0.374D-03 0.494D-04 -305.80255160 878.816286 -0.39338 -0.47280 0.15431 5 diag,B 7 0.134D-03 0.831D-05 -305.80255183 878.815662 -0.39332 -0.47279 0.15440 6 fixocc 8 0.205D-04 0.324D-05 -305.80255187 878.815550 -0.39320 -0.47285 0.15441 7 diag,B 9 0.101D-04 0.938D-06 -305.80255188 878.815513 -0.39315 -0.47284 0.15441 8 diag,B 10 0.314D-05 0.206D-06 -305.80255188 878.815507 -0.39315 -0.47283 0.15441 0 orth Final alpha occupancy: 29 Final beta occupancy: 28 !RHF STATE 1.1 Energy -305.802551878311 Nuclear energy 333.80977272 One-electron energy -1079.02007805 Two-electron energy 439.40775345 Virial quotient -1.00758118 !RHF STATE 1.1 Dipole moment -0.39314775 -0.47283497 0.15441008 Dipole moment /Debye -0.99921646 -1.20174790 0.39244556 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.228305 -11.093021 -11.052198 -11.041342 -11.032110 -11.030624 -10.999406 -1.279532 -1.039645 -0.984171 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.900249 -0.872275 -0.766920 -0.707379 -0.624640 -0.592190 -0.582425 -0.559849 -0.530949 -0.522873 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.496639 -0.485303 -0.470011 -0.466670 -0.439774 -0.426517 -0.377900 -0.332554 -0.333624 0.541429 31.1 0.584973 HOMO 29.1 -0.333624 = -9.0784eV LUMO 30.1 0.541429 = 14.7330eV LUMO-HOMO 0.875054 = 23.8114eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.19 500 610 700 900 950 970 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 0.69 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL RHF INT CPU TIMES * 0.71 0.11 0.45 REAL TIME * 2.18 SEC DISK USED * 58.10 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 3.934866475 -0.225643130 -1.429817354 2 H 1.00 4.566944251 -2.185341342 -1.363625426 3 H 1.00 3.717229784 0.334013152 -3.399989510 4 H 1.00 5.383192725 0.963030274 -0.576029294 5 C 6.00 1.448130164 0.093007908 -0.018225920 6 C 6.00 -0.625683436 -1.424559892 -1.376685996 7 H 1.00 0.020217015 -3.375118690 -1.575856469 8 H 1.00 -0.808358203 -0.653192885 -3.283753473 9 C 6.00 -3.229293537 -1.448724446 -0.103141131 10 H 1.00 -3.104779390 -2.313869793 1.764495762 11 H 1.00 -4.436767247 -2.722198054 -1.216701023 12 C 6.00 -4.480841889 1.057141708 0.071862932 13 H 1.00 -4.553464910 2.273975548 -1.571429868 14 H 1.00 -5.687309076 1.525124890 1.652049016 15 H 1.00 -0.758870045 2.994481611 0.554275510 16 C 6.00 1.752496282 -0.726889039 2.734099646 17 H 1.00 0.064565951 -0.286068142 3.831882062 18 H 1.00 2.102130164 -2.754640126 2.874361794 19 H 1.00 3.336403416 0.275071975 3.585775423 20 O 8.00 0.911381215 2.731067846 -0.117663068 Bond lengths in Bohr (Angstrom) 1-2 2.060174936 1-3 2.059650263 1-4 2.059016134 1-5 2.877148996 5-6 2.906738491 ( 1.090197623) ( 1.089919978) ( 1.089584411) ( 1.522521675) ( 1.538179762) 5-16 2.887934514 5-20 2.693946439 6- 7 2.064348782 6- 8 2.065256277 6- 9 2.898497198 ( 1.528229126) ( 1.425575058) ( 1.092406327) ( 1.092886553) ( 1.533818658) 9-10 2.062049420 9-11 2.078399245 9-12 2.806486217 12-13 2.046062052 12-14 2.042439569 ( 1.091189557) ( 1.099841512) ( 1.485128543) ( 1.082729406) ( 1.080812470) 15-20 1.819512994 16-17 2.061203071 16-18 2.062448010 16-19 2.058649876 ( 0.962844808) ( 1.090741688) ( 1.091400481) ( 1.089390595) Bond angles 1- 5- 6 109.23998658 1- 5-16 110.18479861 1- 5-20 105.22153194 2- 1- 3 108.76120094 2-1-4 108.66369095 2-1-5 110.77893777 3-1-4 108.30674479 3-1-5 110.35799748 4-1-5 109.91226478 5-6-7 108.37116420 5-6-8 107.43718125 5-6-9 116.09583319 5-16-17 111.13460821 5-16-18 111.21132019 5-16-19 109.70570851 5-20-15 108.12161733 6- 5-16 111.86203846 6- 5-20 110.60082631 6- 9-10 110.31695275 6- 9-11 106.95106990 6- 9-12 114.86825622 7- 6- 8 106.94737389 7- 6- 9 108.39497631 8- 6- 9 109.23162705 9-12-13 119.78602835 9-12-14 121.08114489 10- 9-11 105.26446921 10- 9-12 110.18575978 11- 9-12 108.74859089 13-12-14 117.65476023 16- 5-20 109.52337136 17-16-18 108.23236265 17-16-19 107.79616186 18-16-19 108.66018152 NUCLEAR CHARGE: 57 NUMBER OF PRIMITIVE AOS: 280 NUMBER OF SYMMETRY AOS: 273 NUMBER OF CONTRACTIONS: 163 ( 163A ) NUMBER OF CORE ORBITALS: 7 ( 7A ) NUMBER OF VALENCE ORBITALS: 41 ( 41A ) NUCLEAR REPULSION ENERGY 333.80977272 Eigenvalues of metric 1 0.207E-02 0.306E-02 0.430E-02 0.454E-02 0.593E-02 0.770E-02 0.150E-01 0.157E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 354.943 MB (compressed) written to integral file ( 48.1%) Node minimum: 111.935 MB, node maximum: 123.732 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 29777220. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15995235 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 92068365. AND WROTE 27846411. INTEGRALS IN 81 RECORDS. CPU TIME: 1.61 SEC, REAL TIME: 2.46 SEC SORT2 READ 83545256. AND WROTE 89331661. INTEGRALS IN 1365 RECORDS. CPU TIME: 0.48 SEC, REAL TIME: 1.06 SEC Node minimum: 29772765. Node maximum: 29781676. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.11 500 610 700 900 950 970 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 0.75 700 1000 520 2100 1001 GEOM BASIS MCVARS RHF BASIS PROGRAMS * TOTAL INT RHF INT CPU TIMES * 6.62 5.91 0.11 0.45 REAL TIME * 10.14 SEC DISK USED * 1.39 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: 29+ 28- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.14E-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: 163 Previous basis size: 48 Previous occupation: 29 Previous closed-shells: 28 Previous core-orbitals: 7 Present occupation: 29 Present closed-shells: 28 Present core-orbitals: 7 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999840 < 2.1| 2.1> = 0.999829 < 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> = 0.999828 < 8.1| 8.1> = 0.999766 < 9.1| 9.1> = 0.999880 <10.1|10.1> = 0.999865 <11.1|11.1> = 0.999864 <12.1|12.1> = 0.999834 <13.1|13.1> = 0.999781 <14.1|14.1> = 0.999481 <15.1|15.1> = 0.999361 <16.1|16.1> = 0.999335 <17.1|17.1> = 0.999342 <18.1|18.1> = 0.999199 <19.1|19.1> = 0.999536 <20.1|20.1> = 0.999400 <21.1|21.1> = 0.999612 <22.1|22.1> = 0.999356 <23.1|23.1> = 0.998968 <24.1|24.1> = 0.999144 <25.1|25.1> = 0.998892 <26.1|26.1> = 0.998726 <27.1|27.1> = 0.997956 <28.1|28.1> = 0.996541 <29.1|29.1> = 0.998247 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 -309.23165031 881.395608 -0.36822 -0.49192 0.15450 0 start 2 0.000D+00 0.107D-01 -309.56730587 876.524311 -0.29313 -0.38119 0.10336 1 diag,B 3 0.197D-01 0.261D-02 -309.60294630 876.894134 -0.41276 -0.55857 0.16202 2 diag,B 4 0.627D-02 0.944D-03 -309.60873703 876.492403 -0.44271 -0.54089 0.15854 3 diag,B 5 0.209D-02 0.353D-03 -309.61010421 876.490949 -0.47341 -0.56515 0.16644 4 diag,B 6 0.105D-02 0.109D-03 -309.61025268 876.504675 -0.48346 -0.56857 0.16709 5 diag,B 7 0.409D-03 0.210D-04 -309.61025778 876.499454 -0.48371 -0.56823 0.16677 6 diag,B 8 0.688D-04 0.710D-05 -309.61025850 876.504762 -0.48354 -0.56836 0.16653 7 orth 9 0.249D-04 0.210D-05 -309.61025857 876.504348 -0.48337 -0.56836 0.16645 8 diag,B 10 0.616D-05 0.760D-06 -309.61025858 876.504526 -0.48334 -0.56843 0.16642 0 orth Final alpha occupancy: 29 Final beta occupancy: 28 !RHF STATE 1.1 Energy -309.610258578588 Nuclear energy 333.80977272 One-electron energy -1081.67229433 Two-electron energy 438.25226303 Virial quotient -1.00048462 !RHF STATE 1.1 Dipole moment -0.48334112 -0.56842888 0.16641725 Dipole moment /Debye -1.22845013 -1.44470748 0.42296275 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.537835 -11.277385 -11.235331 -11.232721 -11.223638 -11.215513 -11.210952 -1.350102 -1.084489 -1.029062 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.937342 -0.915706 -0.808966 -0.758067 -0.673179 -0.633145 -0.623287 -0.599695 -0.571160 -0.561774 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.532094 -0.529038 -0.521252 -0.504118 -0.488507 -0.481169 -0.448131 -0.417795 -0.364953 0.174080 31.1 0.206122 HOMO 29.1 -0.364953 = -9.9309eV LUMO 30.1 0.174080 = 4.7369eV LUMO-HOMO 0.539033 = 14.6678eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.11 500 610 700 900 950 970 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 1.54 700 1000 520 2100 1001 2101 GEOM BASIS MCVARS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT CPU TIMES * 10.22 3.60 5.91 0.11 0.45 REAL TIME * 16.57 SEC DISK USED * 1.41 GB SF USED * 0.11 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 3.934866475 -0.225643130 -1.429817354 2 H 1.00 4.566944251 -2.185341342 -1.363625426 3 H 1.00 3.717229784 0.334013152 -3.399989510 4 H 1.00 5.383192725 0.963030274 -0.576029294 5 C 6.00 1.448130164 0.093007908 -0.018225920 6 C 6.00 -0.625683436 -1.424559892 -1.376685996 7 H 1.00 0.020217015 -3.375118690 -1.575856469 8 H 1.00 -0.808358203 -0.653192885 -3.283753473 9 C 6.00 -3.229293537 -1.448724446 -0.103141131 10 H 1.00 -3.104779390 -2.313869793 1.764495762 11 H 1.00 -4.436767247 -2.722198054 -1.216701023 12 C 6.00 -4.480841889 1.057141708 0.071862932 13 H 1.00 -4.553464910 2.273975548 -1.571429868 14 H 1.00 -5.687309076 1.525124890 1.652049016 15 H 1.00 -0.758870045 2.994481611 0.554275510 16 C 6.00 1.752496282 -0.726889039 2.734099646 17 H 1.00 0.064565951 -0.286068142 3.831882062 18 H 1.00 2.102130164 -2.754640126 2.874361794 19 H 1.00 3.336403416 0.275071975 3.585775423 20 O 8.00 0.911381215 2.731067846 -0.117663068 Bond lengths in Bohr (Angstrom) 1-2 2.060174936 1-3 2.059650263 1-4 2.059016134 1-5 2.877148996 5-6 2.906738491 ( 1.090197623) ( 1.089919978) ( 1.089584411) ( 1.522521675) ( 1.538179762) 5-16 2.887934514 5-20 2.693946439 6- 7 2.064348782 6- 8 2.065256277 6- 9 2.898497198 ( 1.528229126) ( 1.425575058) ( 1.092406327) ( 1.092886553) ( 1.533818658) 9-10 2.062049420 9-11 2.078399245 9-12 2.806486217 12-13 2.046062052 12-14 2.042439569 ( 1.091189557) ( 1.099841512) ( 1.485128543) ( 1.082729406) ( 1.080812470) 15-20 1.819512994 16-17 2.061203071 16-18 2.062448010 16-19 2.058649876 ( 0.962844808) ( 1.090741688) ( 1.091400481) ( 1.089390595) Bond angles 1- 5- 6 109.23998658 1- 5-16 110.18479861 1- 5-20 105.22153194 2- 1- 3 108.76120094 2-1-4 108.66369095 2-1-5 110.77893777 3-1-4 108.30674479 3-1-5 110.35799748 4-1-5 109.91226478 5-6-7 108.37116420 5-6-8 107.43718125 5-6-9 116.09583319 5-16-17 111.13460821 5-16-18 111.21132019 5-16-19 109.70570851 5-20-15 108.12161733 6- 5-16 111.86203846 6- 5-20 110.60082631 6- 9-10 110.31695275 6- 9-11 106.95106990 6- 9-12 114.86825622 7- 6- 8 106.94737389 7- 6- 9 108.39497631 8- 6- 9 109.23162705 9-12-13 119.78602835 9-12-14 121.08114489 10- 9-11 105.26446921 10- 9-12 110.18575978 11- 9-12 108.74859089 13-12-14 117.65476023 16- 5-20 109.52337136 17-16-18 108.23236265 17-16-19 107.79616186 18-16-19 108.66018152 NUCLEAR CHARGE: 57 NUMBER OF PRIMITIVE AOS: 430 NUMBER OF SYMMETRY AOS: 416 NUMBER OF CONTRACTIONS: 327 ( 327A ) NUMBER OF CORE ORBITALS: 7 ( 7A ) NUMBER OF VALENCE ORBITALS: 41 ( 41A ) NUCLEAR REPULSION ENERGY 333.80977272 Eigenvalues of metric 1 0.337E-04 0.708E-04 0.133E-03 0.165E-03 0.239E-03 0.288E-03 0.328E-03 0.472E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 6197.871 MB (compressed) written to integral file ( 49.4%) Node minimum: 2027.422 MB, node maximum: 2126.512 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 479353878. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 15 SEGMENT LENGTH: 31997262 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 1566719018. AND WROTE 446443211. INTEGRALS IN 1285 RECORDS. CPU TIME: 29.38 SEC, REAL TIME: 44.23 SEC SORT2 READ 1339773230. AND WROTE 1438008006. INTEGRALS IN 23202 RECORDS. CPU TIME: 9.71 SEC, REAL TIME: 19.35 SEC Node minimum: 479318126. Node maximum: 479353878. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 17.07 500 610 700 900 950 970 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 1.91 700 1000 520 2100 1001 2101 1002 GEOM BASIS MCVARS RHF BASIS RHF BASIS PROGRAMS * TOTAL INT RHF INT RHF INT CPU TIMES * 72.32 62.09 3.60 5.91 0.11 0.45 REAL TIME * 106.44 SEC DISK USED * 22.24 GB SF USED * 0.11 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: 29+ 28- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.14E-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: 327 Previous basis size: 163 Previous occupation: 29 Previous closed-shells: 28 Previous core-orbitals: 7 Present occupation: 29 Present closed-shells: 28 Present core-orbitals: 7 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999998 < 2.1| 2.1> = 0.999999 < 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> = 0.999956 < 9.1| 9.1> = 0.999949 <10.1|10.1> = 0.999948 <11.1|11.1> = 0.999956 <12.1|12.1> = 0.999950 <13.1|13.1> = 0.999950 <14.1|14.1> = 0.999933 <15.1|15.1> = 0.999931 <16.1|16.1> = 0.999930 <17.1|17.1> = 0.999926 <18.1|18.1> = 0.999918 <19.1|19.1> = 0.999926 <20.1|20.1> = 0.999923 <21.1|21.1> = 0.999908 <22.1|22.1> = 0.999924 <23.1|23.1> = 0.999910 <24.1|24.1> = 0.999913 <25.1|25.1> = 0.999892 <26.1|26.1> = 0.999897 <27.1|27.1> = 0.999869 <28.1|28.1> = 0.999842 <29.1|29.1> = 0.999872 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 -309.66022144 876.503533 -0.48212 -0.56991 0.16586 0 start 2 0.000D+00 0.272D-02 -309.69028382 876.777230 -0.48028 -0.58124 0.15130 1 diag,B 3 0.909D-02 0.434D-03 -309.69221316 876.570177 -0.48552 -0.60628 0.15396 2 diag,B 4 0.230D-02 0.957D-04 -309.69244707 876.559498 -0.49035 -0.62732 0.15635 3 diag,B 5 0.582D-03 0.317D-04 -309.69247819 876.517726 -0.49281 -0.63602 0.15833 4 diag,B 6 0.165D-03 0.102D-04 -309.69248121 876.525305 -0.49389 -0.63904 0.15881 5 diag,B 7 0.701D-04 0.337D-05 -309.69248151 876.524445 -0.49411 -0.63937 0.15890 6 diag,B 8 0.311D-04 0.915D-06 -309.69248153 876.524840 -0.49414 -0.63944 0.15890 7 orth 9 0.416D-05 0.338D-06 -309.69248154 876.524849 -0.49412 -0.63942 0.15889 0 orth Final alpha occupancy: 29 Final beta occupancy: 28 !RHF STATE 1.1 Energy -309.692481537192 Nuclear energy 333.80977272 One-electron energy -1081.76467896 Two-electron energy 438.26242470 Virial quotient -1.00095957 !RHF STATE 1.1 Dipole moment -0.49412209 -0.63942285 0.15888894 Dipole moment /Debye -1.25585083 -1.62514433 0.40382895 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.541008 -11.279852 -11.231738 -11.229744 -11.220962 -11.210226 -11.205424 -1.353804 -1.085024 -1.029717 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.937815 -0.916359 -0.810219 -0.761354 -0.676090 -0.635408 -0.625596 -0.602107 -0.573827 -0.564101 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.535243 -0.531578 -0.524097 -0.506641 -0.491749 -0.483849 -0.451375 -0.422112 -0.365798 0.049960 31.1 0.054779 HOMO 29.1 -0.365798 = -9.9539eV LUMO 30.1 0.049960 = 1.3595eV LUMO-HOMO 0.415758 = 11.3133eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 17.07 500 610 700 900 950 970 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 4.95 700 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 * 142.29 69.96 62.09 3.60 5.91 0.11 0.45 REAL TIME * 198.16 SEC DISK USED * 22.29 GB SF USED * 0.43 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: 789 Basis set CC-PVDZ-F12/OPTRI generated. Number of basis functions: 748 Basis set AUG-CC-PVDZ/MP2FIT generated. Number of basis functions: 803 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.14D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 7 ( 7 ) Number of closed-shell orbitals: 21 ( 21 ) Number of active orbitals: 1 ( 1 ) Number of external orbitals: 298 ( 298 ) Memory could be reduced to 982.81 Mwords without degradation in triples Number of N-1 electron functions: 43 Number of N-2 electron functions: 903 Number of singly external CSFs: 12857 Number of doubly external CSFs: 60950253 Total number of CSFs: 60963110 Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Integral transformation finished. Total CPU: 184.76 sec, npass= 1 Memory used: 449.21 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= 4.51D-17, Step= 9.06D-08, 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: 327 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 748 DF-basis CC-PVDZ/JKFIT loaded. Number of functions: 789 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 13.13 sec Construction of ABS: Pseudo-inverse stability 1.01E-10 Smallest eigenvalue of S 3.68E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 2.47E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 3.68E-05 (threshold= 3.68E-05, 0 functions deleted, 748 kept) Construction of CABS: Pseudo-inverse stability 4.40E-10 Smallest eigenvalue of S 2.32E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 2.32E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 2.32E-06 (threshold= 2.32E-06, 0 functions deleted, 748 kept) CPU time for basis constructions 1.09 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 1.48 sec TOTAL ALPHA BETA Singles Contributions MO -0.002687732 -0.001357842 -0.001329890 Singles Contributions CABS -0.014139020 -0.007079367 -0.007059652 Pure DF-RHF relaxation -0.014030877 CPU time for singles 3.91 sec AO(A)-basis ORBITAL loaded. Number of functions: 327 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 748 DF-basis AUG-CC-PVDZ/MP2FIT loaded. Number of functions: 803 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 236.39 sec CPU time for F12 matrices 108.73 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 1.36397680 -1.40236199 -311.10887440 -1.4164E+00 3.62E-01 4.88 1 1 1 0 0 2 1.36408006 -1.40243520 -311.10894761 -7.3207E-05 6.70E-05 24.17 0 0 0 1 1 3 1.36421830 -1.40258840 -311.10910081 -1.5320E-04 3.03E-07 48.52 0 0 0 2 2 4 1.36421956 -1.40258898 -311.10910139 -5.7872E-07 1.31E-09 77.61 0 0 0 3 3 - - Continuing with F12/conv. amplitude coupling turned on. 5 1.36669960 -1.41040406 -311.11691647 -7.8157E-03 3.57E-04 100.22 1 1 1 1 1 6 1.36669848 -1.41040437 -311.11691679 -3.1266E-07 9.82E-09 127.88 1 1 1 2 2 CPU time for iterative RMP2-F12 127.88 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.232137716 -0.205280436 -0.014238411 -0.012618869 RMP2-F12/3*C(FIX) -0.224322320 -0.199411217 -0.013213611 -0.011697492 RMP2-F12/3*C(DX) -0.225774308 -0.200815249 -0.013242744 -0.011716316 RMP2-F12/3*C(FIX,DX) -0.240303915 -0.215759781 -0.012973684 -0.011570450 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.175578924 -0.894531250 -0.147275627 -0.133772046 RMP2-F12/3C(FIX) -1.407716639 -1.099811686 -0.161514038 -0.146390916 RMP2-F12/3*C(FIX) -1.399901244 -1.093942467 -0.160489238 -0.145469539 RMP2-F12/3*C(DX) -1.401353232 -1.095346499 -0.160518371 -0.145488362 RMP2-F12/3*C(FIX,DX) -1.415882838 -1.110291031 -0.160249311 -0.145342496 Reference energy -309.692481537190 CABS relaxation correction to RHF -0.014030877152 New reference energy -309.706512414342 RMP2-F12 singles (MO) energy -0.002687732103 RMP2-F12 pair energy -1.407716639436 RMP2-F12 correlation energy -1.410404371539 RMP2-F12/3C(FIX) energy -311.116916785881 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.36027270 -1.17415163 -310.86663317 -1.17415163 -0.00419569 0.91D-05 0.16D-02 1 1 728.10 2 1.36394866 -1.17865535 -310.87113689 -0.00450372 -0.00000362 0.13D-06 0.16D-05 2 2 759.74 3 1.36401671 -1.17870085 -310.87118239 -0.00004550 -0.00000001 0.42D-08 0.41D-08 3 3 792.65 4 1.36401719 -1.17870073 -310.87118227 0.00000012 0.00000000 0.10D-09 0.17D-10 4 4 826.86 Norm of t1 vector: 0.03417091 S-energy: -0.00224382 T1 diagnostic: 0.00022955 Norm of t2 vector: 0.60236994 P-energy: -1.17645691 Alpha-Beta: -0.89588058 Alpha-Alpha: -0.14709425 Beta-Beta: -0.13348208 Spin contamination 0.00000000 Reference energy -309.706512414343 RHF-RMP2 correlation energy -1.178700729207 !RHF-RMP2 energy -310.885213143550 (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 1.37530591 -1.18481360 -310.87729513 -1.18481360 -0.03170974 0.46D-02 0.66D-02 1 1 1857.17 2 1.40427083 -1.21525434 -310.90773587 -0.03044074 -0.00211124 0.19D-03 0.63D-03 2 2 2931.78 3 1.41411608 -1.22134791 -310.91382944 -0.00609357 -0.00020000 0.75D-04 0.45D-04 3 3 3945.59 4 1.41744273 -1.22291801 -310.91539955 -0.00157011 -0.00002378 0.10D-04 0.58D-05 4 4 4833.21 5 1.41827004 -1.22303154 -310.91551308 -0.00011353 -0.00000547 0.47D-05 0.71D-06 5 5 6019.74 6 1.41865495 -1.22307728 -310.91555882 -0.00004574 -0.00000114 0.77D-06 0.22D-06 6 6 7055.90 7 1.41884527 -1.22310227 -310.91558381 -0.00002499 -0.00000021 0.17D-06 0.33D-07 6 1 7938.69 8 1.41890628 -1.22310688 -310.91558842 -0.00000461 -0.00000004 0.20D-07 0.80D-08 6 2 8840.92 9 1.41892384 -1.22310843 -310.91558997 -0.00000155 -0.00000001 0.57D-08 0.12D-08 6 3 9879.42 10 1.41892558 -1.22310753 -310.91558907 0.00000090 0.00000000 0.11D-08 0.30D-09 6 4 10758.75 Norm of t1 vector: 0.11088324 S-energy: -0.00285257 T1 diagnostic: 0.01085440 D1 diagnostic: 0.03341610 Norm of t2 vector: 0.63767585 P-energy: -1.22025496 Alpha-Beta: -0.96042486 Alpha-Alpha: -0.13659791 Beta-Beta: -0.12323219 Spin contamination 0.00000000 Memory could be reduced to 1071.38 Mwords without degradation in triples RESULTS ======= Reference energy -309.692481537192 CABS relaxation correction to RHF -0.014030877152 New reference energy -309.706512414343 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.002852572770 RCCSD-F12a pair energy -1.444678655133 RCCSD-F12a correlation energy -1.447531227902 Triples (T) contribution -0.046579149059 Total correlation energy -1.494110376961 RHF-RCCSD-F12a energy -311.154043642246 RHF-RCCSD[T]-F12a energy -311.202093053440 RHF-RCCSD-T-F12a energy -311.200021073885 !RHF-RCCSD(T)-F12a energy -311.200622791304 Program statistics: Available memory in ccsd: 1329995808 Min. memory needed in ccsd: 168031841 Max. memory used in ccsd: 246421662 Max. memory used in cckext: 197924963 (10 integral passes) Max. memory used in cckint: 449214363 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 17.07 500 610 700 900 950 970 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 6.24 700 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 * 40890.08 40747.78 69.96 62.09 3.60 5.91 0.11 0.45 REAL TIME * 43706.80 SEC DISK USED * 45.51 GB SF USED * 54.87 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -311.20062279 -309.69248154 -309.61025858 -305.80255188 ********************************************************************************************************************************** Variable memory released