Primary working directories : /scratch/9488297 Secondary working directories : /scratch/9488297 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/methyl/2-ma/r/avtz/f12/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/methyl/2-ma/r/avtz/f12/ SHA1 : 2c68d29c09da70e1723824271fadde4bcd5f07a0 ARCHNAME : Linux/x86_64 FC : /users/software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/bin/intel64/ifort FCVERSION : 12.1.6 BLASLIB : -L/users/software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core /software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/compiler/lib/intel64/libimf.a /software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/compiler/lib/intel64/libirc.a id : kiku Nodes nprocs node121.steno.dcsc.ku.dk 3 Number of processes for MPI-2 version of Molpro: nprocs(total)= 4 nprocs(compute)= 3 nprocs(helper)= 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) Using customized tuning parameters: mindgm=20; mindgv=24; mindgc=8; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=sf geometry={angstrom H -1.7669537135 -2.0253159994 -0.0614795355 C -1.9793909803 -1.0311007918 -0.4490460154 H -1.9235370384 -1.0506274161 -1.5372692667 H -2.9806188097 -0.7318898457 -0.1465195244 C -0.928368657 -0.0100126072 0.0637469921 C 0.4768068209 -0.4864153109 -0.3423614659 H 0.5328186974 -0.5367255999 -1.4338946445 H 0.600047068 -1.5059437569 0.0316146951 C 1.6116329171 0.3804418175 0.1911079097 H 1.4977305797 0.4876907736 1.2722006439 H 1.5444582467 1.3847401428 -0.232478874 C 2.980744591 -0.2066070376 -0.1258178848 H 3.1221117772 -0.312532786 -1.2031322463 H 3.0945059465 -1.1955173596 0.3212853633 H 3.7822076857 0.4263583873 0.2547794391 C -1.2669300212 1.3831271008 -0.4797361126 H -1.1291703618 1.4162129505 -1.5612706595 H -0.6238475862 2.1367392364 -0.028170829 H -2.3004340769 1.63424792 -0.2461807025 O -1.097511085 -0.0553728177 1.4225457179 } 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= 0.27 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University College Cardiff Consultants Limited, 2008 Version 2012.1 linked 21 Jun 2017 17:33:37 ********************************************************************************************************************************** LABEL * Linux-2.6.32-696.18.7.el6.x86_64/node121.steno.dcsc.ku.dk(x86_64) 64 bit mpp version DATE: 02-Apr-18 TIME: 11:52:53 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 1995000000 words, buffer space 230000 words SETTING BASIS = STO-3G Recomputing integrals since basis changed Using spherical harmonics Library entry 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 -3.339058605 -3.827292568 -0.116179485 2 C 6.00 -3.740506860 -1.948498110 -0.848573990 3 H 1.00 -3.634958206 -1.985398083 -2.905017904 4 H 1.00 -5.632553252 -1.383071367 -0.276881774 5 C 6.00 -1.754362511 -0.018921085 0.120464357 6 C 6.00 0.901034309 -0.919191724 -0.646969409 7 H 1.00 1.006881416 -1.014264392 -2.709668179 8 H 1.00 1.133924624 -2.845821270 0.059743115 9 C 6.00 3.045544838 0.718930844 0.361141611 10 H 1.00 2.830300614 0.921601999 2.404110801 11 H 1.00 2.918603108 2.616779633 -0.439321403 12 C 6.00 5.632790945 -0.390430718 -0.237761345 13 H 1.00 5.899936211 -0.590601373 -2.273590445 14 H 1.00 5.847768751 -2.259200395 0.607141347 15 H 1.00 7.147336698 0.805700586 0.481463364 16 C 6.00 -2.394150768 2.613731425 -0.906569868 17 H 1.00 -2.133822740 2.676254620 -2.950373963 18 H 1.00 -1.178901086 4.037851971 -0.053235152 19 H 1.00 -4.347190389 3.088281000 -0.465214107 20 O 8.00 -2.073995377 -0.104639461 2.688221816 Bond lengths in Bohr (Angstrom) 1-2 2.056071747 2-3 2.059481416 2-4 2.055815883 2-5 2.933781210 5-6 2.906987113 ( 1.088026308) ( 1.089830627) ( 1.087890911) ( 1.552490152) ( 1.538311327) 5-16 2.897410492 5-20 2.588994241 6- 7 2.067599730 6- 8 2.065328521 6- 9 2.880739277 ( 1.533243597) ( 1.370036747) ( 1.094126654) ( 1.092924782) ( 1.524421570) 9-10 2.064250175 9-11 2.063658224 9-12 2.878056678 12-13 2.063015999 12-14 2.062129026 ( 1.092354146) ( 1.092040899) ( 1.523002000) ( 1.091701048) ( 1.091231683) 12-15 2.059578383 16-17 2.061265391 16-18 2.057457474 16-19 2.057755080 ( 1.089881941) ( 1.090774667) ( 1.088759604) ( 1.088917090) Bond angles 1-2-3 109.22667839 1-2-4 109.38795159 1-2-5 110.55834577 2-5-6 109.11792402 2- 5-16 109.33188603 2- 5-20 102.84051571 3- 2- 4 109.25484669 3- 2- 5 107.87279654 4-2-5 110.50649541 5-6-7 108.92761878 5-6-8 107.55150546 5-6-9 114.29985887 5-16-17 110.55684471 5-16-18 110.57818115 5-16-19 110.06535423 6- 5-16 112.92453965 6- 5-20 111.36762728 6- 9-10 108.93819459 6- 9-11 109.96372888 6- 9-12 112.16040017 7- 6- 8 107.01974986 7- 6- 9 109.70375724 8- 6- 9 109.07284729 9-12-13 111.04853515 9-12-14 110.96319528 9-12-15 111.37900104 10- 9-11 106.68918142 10- 9-12 109.72635852 11- 9-12 109.21209835 13-12-14 107.63152239 13-12-15 107.80231244 14-12-15 107.85245718 16- 5-20 110.75549505 17-16-18 108.39983016 17-16-19 108.99831645 18-16-19 108.18069563 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 325.02231275 Eigenvalues of metric 1 0.198E+00 0.209E+00 0.225E+00 0.228E+00 0.263E+00 0.300E+00 0.341E+00 0.353E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 4.981 MB (compressed) written to integral file ( 76.6%) 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 766412. AND WROTE 216270. INTEGRALS IN 1 RECORDS. CPU TIME: 0.03 SEC, REAL TIME: 0.07 SEC SORT2 READ 644764. AND WROTE 692076. INTEGRALS IN 21 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.02 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 * 0.55 0.43 REAL TIME * 1.70 SEC DISK USED * 15.16 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 -305.67609066 864.930098 0.12885 -0.16462 -2.02777 0 start 2 0.000D+00 0.974D-02 -305.81990676 862.231652 0.02666 -0.08227 -0.64075 1 diag,B 3 0.162D-01 0.347D-02 -305.84521751 861.078951 0.01162 -0.06427 -0.56478 2 diag,B 4 0.479D-02 0.182D-02 -305.85765669 860.630312 0.02352 -0.03571 -0.51840 3 diag,B 5 0.397D-02 0.583D-03 -305.85898478 860.637582 0.03941 -0.01810 -0.50851 4 diag,B 6 0.143D-02 0.137D-03 -305.85904117 860.623642 0.04483 -0.01321 -0.50654 5 diag,B 7 0.344D-03 0.483D-04 -305.85905128 860.623106 0.04594 -0.01246 -0.50702 6 fixocc 8 0.102D-03 0.324D-04 -305.85906026 860.622874 0.04617 -0.01243 -0.50752 7 diag,B 9 0.131D-03 0.162D-04 -305.85906287 860.623644 0.04551 -0.01291 -0.50720 8 diag,B 10 0.921D-04 0.552D-05 -305.85906310 860.623166 0.04520 -0.01306 -0.50722 9 orth 11 0.245D-04 0.389D-05 -305.85906319 860.623293 0.04512 -0.01308 -0.50723 9 diag,B 12 0.960D-05 0.381D-05 -305.85906352 860.623392 0.04501 -0.01298 -0.50723 0 orth Final alpha occupancy: 29 Final beta occupancy: 28 !RHF STATE 1.1 Energy -305.859063523818 Nuclear energy 325.02231275 One-electron energy -1061.19307242 Two-electron energy 430.31169614 Virial quotient -1.00810796 !RHF STATE 1.1 Dipole moment 0.04500612 -0.01298346 -0.50723014 Dipole moment /Debye 0.11438665 -0.03299851 -1.28916599 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.255772 -11.100776 -11.045655 -11.042940 -11.040485 -11.037097 -11.034993 -1.260588 -1.032987 -0.980437 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.905708 -0.891740 -0.781503 -0.693529 -0.612788 -0.597666 -0.571362 -0.559550 -0.532198 -0.520385 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.511343 -0.488819 -0.471760 -0.457235 -0.439383 -0.428083 -0.417369 -0.334385 -0.476654 0.549790 31.1 0.590566 HOMO 29.1 -0.476654 = -12.9704eV LUMO 30.1 0.549790 = 14.9605eV LUMO-HOMO 1.026444 = 27.9310eV ********************************************************************************************************************************** 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 * 0.67 0.12 0.43 REAL TIME * 2.20 SEC DISK USED * 57.96 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 -3.339058605 -3.827292568 -0.116179485 2 C 6.00 -3.740506860 -1.948498110 -0.848573990 3 H 1.00 -3.634958206 -1.985398083 -2.905017904 4 H 1.00 -5.632553252 -1.383071367 -0.276881774 5 C 6.00 -1.754362511 -0.018921085 0.120464357 6 C 6.00 0.901034309 -0.919191724 -0.646969409 7 H 1.00 1.006881416 -1.014264392 -2.709668179 8 H 1.00 1.133924624 -2.845821270 0.059743115 9 C 6.00 3.045544838 0.718930844 0.361141611 10 H 1.00 2.830300614 0.921601999 2.404110801 11 H 1.00 2.918603108 2.616779633 -0.439321403 12 C 6.00 5.632790945 -0.390430718 -0.237761345 13 H 1.00 5.899936211 -0.590601373 -2.273590445 14 H 1.00 5.847768751 -2.259200395 0.607141347 15 H 1.00 7.147336698 0.805700586 0.481463364 16 C 6.00 -2.394150768 2.613731425 -0.906569868 17 H 1.00 -2.133822740 2.676254620 -2.950373963 18 H 1.00 -1.178901086 4.037851971 -0.053235152 19 H 1.00 -4.347190389 3.088281000 -0.465214107 20 O 8.00 -2.073995377 -0.104639461 2.688221816 Bond lengths in Bohr (Angstrom) 1-2 2.056071747 2-3 2.059481416 2-4 2.055815883 2-5 2.933781210 5-6 2.906987113 ( 1.088026308) ( 1.089830627) ( 1.087890911) ( 1.552490152) ( 1.538311327) 5-16 2.897410492 5-20 2.588994241 6- 7 2.067599730 6- 8 2.065328521 6- 9 2.880739277 ( 1.533243597) ( 1.370036747) ( 1.094126654) ( 1.092924782) ( 1.524421570) 9-10 2.064250175 9-11 2.063658224 9-12 2.878056678 12-13 2.063015999 12-14 2.062129026 ( 1.092354146) ( 1.092040899) ( 1.523002000) ( 1.091701048) ( 1.091231683) 12-15 2.059578383 16-17 2.061265391 16-18 2.057457474 16-19 2.057755080 ( 1.089881941) ( 1.090774667) ( 1.088759604) ( 1.088917090) Bond angles 1-2-3 109.22667839 1-2-4 109.38795159 1-2-5 110.55834577 2-5-6 109.11792402 2- 5-16 109.33188603 2- 5-20 102.84051571 3- 2- 4 109.25484669 3- 2- 5 107.87279654 4-2-5 110.50649541 5-6-7 108.92761878 5-6-8 107.55150546 5-6-9 114.29985887 5-16-17 110.55684471 5-16-18 110.57818115 5-16-19 110.06535423 6- 5-16 112.92453965 6- 5-20 111.36762728 6- 9-10 108.93819459 6- 9-11 109.96372888 6- 9-12 112.16040017 7- 6- 8 107.01974986 7- 6- 9 109.70375724 8- 6- 9 109.07284729 9-12-13 111.04853515 9-12-14 110.96319528 9-12-15 111.37900104 10- 9-11 106.68918142 10- 9-12 109.72635852 11- 9-12 109.21209835 13-12-14 107.63152239 13-12-15 107.80231244 14-12-15 107.85245718 16- 5-20 110.75549505 17-16-18 108.39983016 17-16-19 108.99831645 18-16-19 108.18069563 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 325.02231275 Eigenvalues of metric 1 0.174E-02 0.308E-02 0.386E-02 0.503E-02 0.616E-02 0.815E-02 0.144E-01 0.161E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 331.612 MB (compressed) written to integral file ( 46.5%) Node minimum: 106.430 MB, node maximum: 116.916 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 89180908. AND WROTE 26553125. INTEGRALS IN 77 RECORDS. CPU TIME: 1.57 SEC, REAL TIME: 2.30 SEC SORT2 READ 79777039. AND WROTE 89331661. INTEGRALS IN 1239 RECORDS. CPU TIME: 0.45 SEC, REAL TIME: 0.86 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 * 6.25 5.58 0.12 0.43 REAL TIME * 9.42 SEC DISK USED * 1.32 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> = 0.999829 < 8.1| 8.1> = 0.999722 < 9.1| 9.1> = 0.999881 <10.1|10.1> = 0.999868 <11.1|11.1> = 0.999869 <12.1|12.1> = 0.999843 <13.1|13.1> = 0.999825 <14.1|14.1> = 0.999500 <15.1|15.1> = 0.999514 <16.1|16.1> = 0.999172 <17.1|17.1> = 0.999341 <18.1|18.1> = 0.999304 <19.1|19.1> = 0.999484 <20.1|20.1> = 0.999575 <21.1|21.1> = 0.999364 <22.1|22.1> = 0.999419 <23.1|23.1> = 0.999171 <24.1|24.1> = 0.998787 <25.1|25.1> = 0.998848 <26.1|26.1> = 0.998738 <27.1|27.1> = 0.999026 <28.1|28.1> = 0.996744 <29.1|29.1> = 0.995566 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 -309.29058488 863.250102 0.04756 -0.01228 -0.52658 0 start 2 0.000D+00 0.104D-01 -309.59107954 858.923510 0.04550 -0.00882 -0.43089 1 diag,B 3 0.194D-01 0.236D-02 -309.61728699 858.644870 0.06773 -0.00195 -0.64006 2 diag,B 4 0.601D-02 0.723D-03 -309.62063829 858.456645 0.07224 0.00113 -0.64034 3 diag,B 5 0.180D-02 0.264D-03 -309.62130805 858.394220 0.07573 0.00372 -0.67256 4 diag,B 6 0.770D-03 0.885D-04 -309.62139612 858.404822 0.07656 0.00429 -0.67964 5 diag,B 7 0.325D-03 0.187D-04 -309.62140034 858.400889 0.07626 0.00427 -0.68014 6 diag,B 8 0.588D-04 0.741D-05 -309.62140159 858.405253 0.07605 0.00417 -0.68032 7 orth 9 0.249D-04 0.417D-05 -309.62140231 858.405681 0.07593 0.00417 -0.68029 8 diag,B 10 0.928D-05 0.356D-05 -309.62140341 858.405915 0.07578 0.00427 -0.68034 9 diag,B 11 0.144D-04 0.302D-05 -309.62140453 858.406160 0.07563 0.00448 -0.68036 9 diag,B 12 0.174D-04 0.272D-05 -309.62140520 858.406088 0.07554 0.00464 -0.68039 9 diag,B 13 0.112D-04 0.265D-05 -309.62140603 858.406212 0.07541 0.00482 -0.68040 9 diag,B 14 0.139D-04 0.259D-05 -309.62140870 858.406510 0.07486 0.00534 -0.68040 9 diag,B 15 0.468D-04 0.242D-05 -309.62141624 858.407873 0.07292 0.00709 -0.68044 9 diag,B 16 0.161D-03 0.183D-05 -309.62142223 858.409665 0.07037 0.00938 -0.68042 9 diag,B 17 0.212D-03 0.121D-05 -309.62142328 858.410215 0.06950 0.01020 -0.68050 9 diag,B 18 0.739D-04 0.746D-06 -309.62142381 858.411044 0.06852 0.01118 -0.68060 9 orth 19 0.860D-04 0.208D-06 -309.62142382 858.411154 0.06835 0.01136 -0.68062 9 diag,B 20 0.152D-04 0.881D-07 -309.62142382 858.411223 0.06833 0.01139 -0.68064 9 diag,B 21 0.221D-05 0.335D-07 -309.62142382 858.411218 0.06833 0.01139 -0.68064 0 orth Final alpha occupancy: 29 Final beta occupancy: 28 !RHF STATE 1.1 Energy -309.621423823612 Nuclear energy 325.02231275 One-electron energy -1063.84934545 Two-electron energy 429.20560888 Virial quotient -1.00037162 !RHF STATE 1.1 Dipole moment 0.06833260 0.01139423 -0.68063757 Dipole moment /Debye 0.17367276 0.02895935 -1.72989484 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.585726 -11.284799 -11.230623 -11.222926 -11.222659 -11.221994 -11.218576 -1.340904 -1.077165 -1.024680 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.944658 -0.930349 -0.816666 -0.745393 -0.648291 -0.641241 -0.612574 -0.594137 -0.566474 -0.552354 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.547192 -0.529437 -0.517086 -0.508465 -0.493050 -0.470086 -0.459138 -0.423278 -0.578286 0.176117 31.1 0.197524 HOMO 29.1 -0.578286 = -15.7360eV LUMO 30.1 0.176117 = 4.7924eV LUMO-HOMO 0.754403 = 20.5283eV ********************************************************************************************************************************** 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 * 13.30 7.04 5.58 0.12 0.43 REAL TIME * 17.70 SEC DISK USED * 1.34 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 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 -3.339058605 -3.827292568 -0.116179485 2 C 6.00 -3.740506860 -1.948498110 -0.848573990 3 H 1.00 -3.634958206 -1.985398083 -2.905017904 4 H 1.00 -5.632553252 -1.383071367 -0.276881774 5 C 6.00 -1.754362511 -0.018921085 0.120464357 6 C 6.00 0.901034309 -0.919191724 -0.646969409 7 H 1.00 1.006881416 -1.014264392 -2.709668179 8 H 1.00 1.133924624 -2.845821270 0.059743115 9 C 6.00 3.045544838 0.718930844 0.361141611 10 H 1.00 2.830300614 0.921601999 2.404110801 11 H 1.00 2.918603108 2.616779633 -0.439321403 12 C 6.00 5.632790945 -0.390430718 -0.237761345 13 H 1.00 5.899936211 -0.590601373 -2.273590445 14 H 1.00 5.847768751 -2.259200395 0.607141347 15 H 1.00 7.147336698 0.805700586 0.481463364 16 C 6.00 -2.394150768 2.613731425 -0.906569868 17 H 1.00 -2.133822740 2.676254620 -2.950373963 18 H 1.00 -1.178901086 4.037851971 -0.053235152 19 H 1.00 -4.347190389 3.088281000 -0.465214107 20 O 8.00 -2.073995377 -0.104639461 2.688221816 Bond lengths in Bohr (Angstrom) 1-2 2.056071747 2-3 2.059481416 2-4 2.055815883 2-5 2.933781210 5-6 2.906987113 ( 1.088026308) ( 1.089830627) ( 1.087890911) ( 1.552490152) ( 1.538311327) 5-16 2.897410492 5-20 2.588994241 6- 7 2.067599730 6- 8 2.065328521 6- 9 2.880739277 ( 1.533243597) ( 1.370036747) ( 1.094126654) ( 1.092924782) ( 1.524421570) 9-10 2.064250175 9-11 2.063658224 9-12 2.878056678 12-13 2.063015999 12-14 2.062129026 ( 1.092354146) ( 1.092040899) ( 1.523002000) ( 1.091701048) ( 1.091231683) 12-15 2.059578383 16-17 2.061265391 16-18 2.057457474 16-19 2.057755080 ( 1.089881941) ( 1.090774667) ( 1.088759604) ( 1.088917090) Bond angles 1-2-3 109.22667839 1-2-4 109.38795159 1-2-5 110.55834577 2-5-6 109.11792402 2- 5-16 109.33188603 2- 5-20 102.84051571 3- 2- 4 109.25484669 3- 2- 5 107.87279654 4-2-5 110.50649541 5-6-7 108.92761878 5-6-8 107.55150546 5-6-9 114.29985887 5-16-17 110.55684471 5-16-18 110.57818115 5-16-19 110.06535423 6- 5-16 112.92453965 6- 5-20 111.36762728 6- 9-10 108.93819459 6- 9-11 109.96372888 6- 9-12 112.16040017 7- 6- 8 107.01974986 7- 6- 9 109.70375724 8- 6- 9 109.07284729 9-12-13 111.04853515 9-12-14 110.96319528 9-12-15 111.37900104 10- 9-11 106.68918142 10- 9-12 109.72635852 11- 9-12 109.21209835 13-12-14 107.63152239 13-12-15 107.80231244 14-12-15 107.85245718 16- 5-20 110.75549505 17-16-18 108.39983016 17-16-19 108.99831645 18-16-19 108.18069563 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 325.02231275 Eigenvalues of metric 1 0.318E-04 0.802E-04 0.137E-03 0.161E-03 0.261E-03 0.287E-03 0.360E-03 0.475E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 5858.918 MB (compressed) written to integral file ( 46.8%) Node minimum: 1825.309 MB, node maximum: 2072.510 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 1566503954. AND WROTE 428725376. INTEGRALS IN 1235 RECORDS. CPU TIME: 26.38 SEC, REAL TIME: 39.51 SEC SORT2 READ 1288504900. AND WROTE 1438008006. INTEGRALS IN 22443 RECORDS. CPU TIME: 7.42 SEC, REAL TIME: 13.88 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 * 67.83 54.53 7.04 5.58 0.12 0.43 REAL TIME * 94.80 SEC DISK USED * 21.32 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> = 0.999949 < 9.1| 9.1> = 0.999947 <10.1|10.1> = 0.999948 <11.1|11.1> = 0.999954 <12.1|12.1> = 0.999949 <13.1|13.1> = 0.999952 <14.1|14.1> = 0.999932 <15.1|15.1> = 0.999936 <16.1|16.1> = 0.999919 <17.1|17.1> = 0.999925 <18.1|18.1> = 0.999917 <19.1|19.1> = 0.999922 <20.1|20.1> = 0.999922 <21.1|21.1> = 0.999925 <22.1|22.1> = 0.999896 <23.1|23.1> = 0.999919 <24.1|24.1> = 0.999908 <25.1|25.1> = 0.999884 <26.1|26.1> = 0.999905 <27.1|27.1> = 0.999886 <28.1|28.1> = 0.999850 <29.1|29.1> = 0.999847 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 -309.67192732 858.415069 0.06841 0.01170 -0.67971 0 start 2 0.000D+00 0.265D-02 -309.69975553 858.740370 0.07207 0.01277 -0.67032 1 diag,B 3 0.850D-02 0.413D-03 -309.70135767 858.561131 0.07703 0.01521 -0.68312 2 diag,B 4 0.211D-02 0.846D-04 -309.70152909 858.541130 0.08137 0.01681 -0.69756 3 diag,B 5 0.508D-03 0.264D-04 -309.70154999 858.508459 0.08369 0.01762 -0.70507 4 diag,B 6 0.133D-03 0.733D-05 -309.70155163 858.511746 0.08451 0.01780 -0.70722 5 diag,B 7 0.539D-04 0.256D-05 -309.70155189 858.511380 0.08477 0.01783 -0.70781 6 diag,B 8 0.258D-04 0.127D-05 -309.70155200 858.511580 0.08483 0.01779 -0.70783 7 orth 9 0.525D-05 0.107D-05 -309.70155234 858.511516 0.08494 0.01764 -0.70785 0 orth Final alpha occupancy: 29 Final beta occupancy: 28 !RHF STATE 1.1 Energy -309.701552343364 Nuclear energy 325.02231275 One-electron energy -1063.97962320 Two-electron energy 429.25575810 Virial quotient -1.00079104 !RHF STATE 1.1 Dipole moment 0.08493643 0.01764076 -0.70785451 Dipole moment /Debye 0.21587273 0.04483539 -1.79906888 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.589115 -11.287013 -11.224396 -11.219139 -11.218078 -11.217223 -11.211975 -1.342879 -1.077037 -1.024659 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.944571 -0.930125 -0.816899 -0.747645 -0.649890 -0.643289 -0.614557 -0.595573 -0.568146 -0.553850 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.548893 -0.532416 -0.518797 -0.510539 -0.495244 -0.471668 -0.460858 -0.426961 -0.585199 0.048944 31.1 0.052841 HOMO 29.1 -0.585199 = -15.9241eV LUMO 30.1 0.048944 = 1.3318eV LUMO-HOMO 0.634143 = 17.2559eV ********************************************************************************************************************************** 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 * 127.06 59.23 54.53 7.04 5.58 0.12 0.43 REAL TIME * 173.61 SEC DISK USED * 21.37 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: 172.24 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 15.25 sec Construction of ABS: Pseudo-inverse stability 4.31E-10 Smallest eigenvalue of S 3.27E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 2.20E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 3.27E-05 (threshold= 3.27E-05, 0 functions deleted, 748 kept) Construction of CABS: Pseudo-inverse stability 4.61E-10 Smallest eigenvalue of S 2.67E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 2.67E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 2.67E-06 (threshold= 2.67E-06, 0 functions deleted, 748 kept) CPU time for basis constructions 1.19 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 1.82 sec TOTAL ALPHA BETA Singles Contributions MO -0.003526303 -0.001762064 -0.001764239 Singles Contributions CABS -0.013930311 -0.007293068 -0.006637243 Pure DF-RHF relaxation -0.013622030 CPU time for singles 5.23 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 235.72 sec CPU time for F12 matrices 85.75 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 1.35637965 -1.37696799 -311.09214236 -1.3906E+00 3.55E-01 3.56 1 1 1 0 0 2 1.35669406 -1.37677228 -311.09194666 1.9570E-04 1.17E-04 17.24 0 0 0 1 1 3 1.35694195 -1.37708158 -311.09225595 -3.0930E-04 9.29E-07 34.85 0 0 0 2 2 4 1.35694768 -1.37708355 -311.09225793 -1.9734E-06 6.10E-09 55.86 0 0 0 3 3 5 1.35694835 -1.37708357 -311.09225794 -1.2773E-08 5.93E-11 80.84 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.35938579 -1.38476426 -311.09993863 -7.6807E-03 3.57E-04 97.62 1 1 1 1 1 7 1.35938303 -1.38476548 -311.09993986 -1.2285E-06 1.92E-08 118.22 1 1 1 2 2 8 1.35938352 -1.38476520 -311.09993957 2.8377E-07 5.41E-11 142.98 1 1 1 3 3 CPU time for iterative RMP2-F12 142.98 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.229986485 -0.203757333 -0.014377273 -0.011851880 RMP2-F12/3*C(FIX) -0.222304851 -0.197965805 -0.013371264 -0.010967782 RMP2-F12/3*C(DX) -0.223724343 -0.199307725 -0.013422644 -0.010993974 RMP2-F12/3*C(FIX,DX) -0.237710992 -0.213724744 -0.013317953 -0.010668295 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.151252413 -0.881123058 -0.142229405 -0.127899949 RMP2-F12/3C(FIX) -1.381238898 -1.084880391 -0.156606678 -0.139751829 RMP2-F12/3*C(FIX) -1.373557264 -1.079088864 -0.155600669 -0.138867731 RMP2-F12/3*C(DX) -1.374976756 -1.080430784 -0.155652049 -0.138893923 RMP2-F12/3*C(FIX,DX) -1.388963405 -1.094847803 -0.155547358 -0.138568244 Reference energy -309.701552343363 CABS relaxation correction to RHF -0.013622030051 New reference energy -309.715174373413 RMP2-F12 singles (MO) energy -0.003526302633 RMP2-F12 pair energy -1.381238898166 RMP2-F12 correlation energy -1.384765200799 RMP2-F12/3C(FIX) energy -311.099939574212 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.35287931 -1.15058966 -310.85214201 -1.15058966 -0.00420090 0.91D-05 0.16D-02 1 1 698.38 2 1.35660527 -1.15511494 -310.85666728 -0.00452528 -0.00000509 0.28D-06 0.21D-05 2 2 719.00 3 1.35667913 -1.15516376 -310.85671610 -0.00004882 -0.00000003 0.14D-07 0.93D-08 3 3 739.72 4 1.35667976 -1.15516361 -310.85671596 0.00000015 0.00000000 0.47D-09 0.11D-09 4 4 761.23 Norm of t1 vector: 0.03180828 S-energy: -0.00294237 T1 diagnostic: 0.00036037 Norm of t2 vector: 0.59637906 P-energy: -1.15222124 Alpha-Beta: -0.88249106 Alpha-Alpha: -0.14219699 Beta-Beta: -0.12753319 Spin contamination 0.00000000 Reference energy -309.715174373413 RHF-RMP2 correlation energy -1.155163612482 !RHF-RMP2 energy -310.870337985895 (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 1.37344964 -1.16954339 -310.87109573 -1.16954339 -0.03220163 0.54D-02 0.66D-02 1 1 1710.24 2 1.40399994 -1.20052032 -310.90207267 -0.03097693 -0.00245981 0.27D-03 0.73D-03 2 2 2718.95 3 1.41595487 -1.20698476 -310.90853710 -0.00646443 -0.00038868 0.26D-03 0.54D-04 3 3 3728.54 4 1.42111110 -1.20893824 -310.91049059 -0.00195349 -0.00010286 0.68D-04 0.16D-04 4 4 4793.65 5 1.42469952 -1.20953097 -310.91108331 -0.00059273 -0.00003379 0.32D-04 0.28D-05 5 5 5880.09 6 1.42720657 -1.20975676 -310.91130910 -0.00022579 -0.00000669 0.45D-05 0.11D-05 6 6 6982.72 7 1.42845783 -1.20988631 -310.91143866 -0.00012956 -0.00000113 0.77D-06 0.18D-06 6 1 8190.20 8 1.42868873 -1.20990408 -310.91145642 -0.00001776 -0.00000029 0.20D-06 0.47D-07 6 2 9406.70 9 1.42879581 -1.20990852 -310.91146086 -0.00000444 -0.00000010 0.94D-07 0.99D-08 6 3 10777.93 10 1.42879459 -1.20990488 -310.91145722 0.00000365 -0.00000005 0.51D-07 0.40D-08 6 5 11999.82 11 1.42882242 -1.20990468 -310.91145702 0.00000020 -0.00000004 0.38D-07 0.17D-08 6 4 13270.31 12 1.42883230 -1.20990463 -310.91145697 0.00000005 -0.00000003 0.31D-07 0.12D-08 6 6 14355.78 13 1.42884996 -1.20990550 -310.91145785 -0.00000087 -0.00000002 0.25D-07 0.10D-08 6 1 15459.75 14 1.42886416 -1.20990574 -310.91145808 -0.00000024 -0.00000002 0.15D-07 0.93D-09 6 4 16688.20 15 1.42888050 -1.20990529 -310.91145764 0.00000045 -0.00000001 0.58D-08 0.42D-09 6 3 17818.90 Norm of t1 vector: 0.14610626 S-energy: -0.00363102 T1 diagnostic: 0.01498823 D1 diagnostic: 0.07406687 Norm of t2 vector: 0.63838347 P-energy: -1.20627428 Alpha-Beta: -0.95321069 Alpha-Alpha: -0.13264602 Beta-Beta: -0.12041757 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 11 1 1 0.05462131 20 1 1 -0.05911998 Spin contamination 0.00000000 Memory could be reduced to 1071.38 Mwords without degradation in triples RESULTS ======= Reference energy -309.701552343362 CABS relaxation correction to RHF -0.013622030051 New reference energy -309.715174373413 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.003631018105 RCCSD-F12a pair energy -1.428720658569 RCCSD-F12a correlation energy -1.432351676674 Triples (T) contribution -0.045597843591 Total correlation energy -1.477949520265 RHF-RCCSD-F12a energy -311.147526050087 RHF-RCCSD[T]-F12a energy -311.194878644744 RHF-RCCSD-T-F12a energy -311.192543065203 !RHF-RCCSD(T)-F12a energy -311.193123893678 Program statistics: Available memory in ccsd: 1994995808 Min. memory needed in ccsd: 168031841 Max. memory used in ccsd: 246421662 Max. memory used in cckext: 197924963 (15 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 * 35896.66 35769.59 59.23 54.53 7.04 5.58 0.12 0.43 REAL TIME * 37288.83 SEC DISK USED * 44.59 GB SF USED * 55.84 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -311.19312389 -309.70155234 -309.62142382 -305.85906352 ********************************************************************************************************************************** Variable memory released