Primary working directories : /scratch/8231158 Secondary working directories : /scratch/8231158 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/methyl/23-hp/p-via-16ooh-15/avtz/f12/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/methyl/23-hp/p-via-16ooh-15/avtz/f12/ SHA1 : 2c68d29c09da70e1723824271fadde4bcd5f07a0 ARCHNAME : Linux/x86_64 FC : /users/software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/bin/intel64/ifort FCVERSION : 12.1.6 BLASLIB : -L/users/software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core id : kiku Nodes nprocs node121.steno.dcsc.ku.dk 7 Number of processes for MPI-2 version of Molpro: nprocs(total)= 8 nprocs(compute)= 7 nprocs(helper)= 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) Using customized tuning parameters: mindgm=20; mindgv=20; mindgc=8; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=sf geometry={angstrom H 0.8542576201 -1.5487032551 -1.8230930755 C 0.836102321 -1.8927464592 -0.7908734743 H 0.0165754145 -2.6009881496 -0.6750575751 H 1.773584469 -2.4064876148 -0.5814544678 C 0.6741186164 -0.7226027692 0.1684898984 C -0.5974946325 0.0824766294 -0.1680598146 H -0.5169458621 0.4530627094 -1.1959777263 C -1.8624845785 -0.6817947755 -0.0315029955 H -1.8832059109 -1.5747155466 0.5770053846 C -3.1366683317 -0.1198411087 -0.5370251002 H -2.987336873 0.4277280406 -1.4699999585 H -3.5642797234 0.5944064593 0.1766299368 H -3.8806158093 -0.8985249023 -0.7024629921 C 0.7060678164 -1.1726907243 1.6217733721 H -0.0512278074 -1.9328954499 1.80331051 H 0.5249342585 -0.3361668842 2.2941483515 H 1.6803586473 -1.6039998723 1.846007751 O 1.826363329 0.1392193487 0.097693542 O 1.9929507012 0.6464614042 -1.2193369367 H 1.4801461971 1.466370185 -1.1720259891 O -0.7554738751 1.2366947248 0.6793986145 O 0.1223839058 2.2807260117 0.2512726906 H 0.8717531077 2.1490369987 0.844805054 } 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= 0.78 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University College Cardiff Consultants Limited, 2008 Version 2012.1 linked 19 Dec 2012 23:57:02 ********************************************************************************************************************************** LABEL * Linux-2.6.32-696.10.3.el6.x86_64/node121.steno.dcsc.ku.dk(x86_64) 64 bit mpp version DATE: 28-Nov-17 TIME: 10:08:27 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 2860000000 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 1.614312948 -2.926625011 -3.445146625 2 C 6.00 1.580004405 -3.576772444 -1.494534271 3 H 1.00 0.031322994 -4.915155274 -1.275673940 4 H 1.00 3.351588917 -4.547602531 -1.098789702 5 C 6.00 1.273899565 -1.365521336 0.318399764 6 C 6.00 -1.129101220 0.155858242 -0.317587023 7 H 1.00 -0.976886104 0.856164441 -2.260070362 8 C 6.00 -3.519585777 -1.288405404 -0.059532034 9 H 1.00 -3.558743421 -2.975781118 1.090382153 10 C 6.00 -5.927444112 -0.226466875 -1.014830365 11 H 1.00 -5.645248552 0.808288855 -2.777897335 12 H 1.00 -6.735512533 1.123265419 0.333782207 13 H 1.00 -7.333301101 -1.697965988 -1.327462673 14 C 6.00 1.334274803 -2.216064306 3.064707521 15 H 1.00 -0.096806526 -3.652643041 3.407762994 16 H 1.00 0.991981986 -0.635263346 4.335312089 17 H 1.00 3.175417646 -3.031120473 3.488449086 18 O 8.00 3.451326508 0.263086441 0.184614039 19 O 8.00 3.766131019 1.221635008 -2.304212872 20 H 1.00 2.797070947 2.771038057 -2.214808138 21 O 8.00 -1.427638723 2.337014338 1.283877315 22 O 8.00 0.231272065 4.309947543 0.474836570 23 H 1.00 1.647374628 4.061091374 1.596450187 Bond lengths in Bohr (Angstrom) 1-2 2.056394251 2-3 2.058538937 2-4 2.058552041 2-5 2.875771453 5-6 2.914358898 ( 1.088196970) ( 1.089331889) ( 1.089338824) ( 1.521792711) ( 1.542212308) 5-14 2.875634679 5-18 2.722397841 6- 7 2.070468482 6- 8 2.804800576 6-21 2.722361950 ( 1.521720334) ( 1.440630891) ( 1.095644733) ( 1.484236541) ( 1.440611898) 8- 9 2.042320435 8-10 2.799658926 10-11 2.063676063 10-12 2.072078113 10-13 2.059000357 ( 1.080749428) ( 1.481515696) ( 1.092050340) ( 1.096496513) ( 1.089576062) 14-15 2.056560063 14-16 2.056825714 14-17 2.057590931 18-19 2.685549596 19-20 1.829677686 ( 1.088284714) ( 1.088425291) ( 1.088830226) ( 1.421131640) ( 0.968223731) 21-22 2.701665665 22-23 1.823538584 ( 1.429659896) ( 0.964975058) Bond angles 1-2-3 108.59975158 1-2-4 108.48764192 1-2-5 110.89528858 2-5-6 110.58484558 2- 5-14 111.86374634 2- 5-18 110.11313533 3- 2- 4 108.68618634 3- 2- 5 110.65997471 4- 2- 5 109.45348786 5- 6- 7 108.70446264 5- 6- 8 114.44732195 5- 6-21 112.35199126 5-14-15 110.56734090 5-14-16 111.04809657 5-14-17 109.42840919 5-18-19 110.66005151 6- 5-14 112.34148731 6- 5-18 109.66175470 6- 8- 9 119.57600983 6- 8-10 120.41765615 6-21-22 109.97389094 7- 6- 8 108.85299883 7- 6-21 106.79613694 8- 6-21 105.36534564 8-10-11 111.35215015 8-10-12 111.12475187 8-10-13 111.59002080 9- 8-10 119.27613723 11-10-12 106.42464887 11-10-13 108.78340265 12-10-13 107.34217541 14- 5-18 101.95131758 15-14-16 108.54305797 15-14-17 108.15585192 16-14-17 109.03443451 18-19-20 101.23796021 21-22-23 101.12729558 NUCLEAR CHARGE: 81 NUMBER OF PRIMITIVE AOS: 189 NUMBER OF SYMMETRY AOS: 189 NUMBER OF CONTRACTIONS: 63 ( 63A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 53 ( 53A ) NUCLEAR REPULSION ENERGY 619.54493070 Eigenvalues of metric 1 0.202E+00 0.212E+00 0.223E+00 0.233E+00 0.280E+00 0.305E+00 0.342E+00 0.351E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 11.796 MB (compressed) written to integral file ( 65.9%) Node minimum: 1.049 MB, node maximum: 2.097 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 291312. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 291312 RECORD LENGTH: 524288 Memory used in sort: 0.85 MW SORT1 READ 2208632. AND WROTE 260406. INTEGRALS IN 1 RECORDS. CPU TIME: 0.08 SEC, REAL TIME: 0.18 SEC SORT2 READ 1806365. AND WROTE 2033136. INTEGRALS IN 56 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.02 SEC Node minimum: 289584. Node maximum: 291312. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 8.06 500 610 700 900 950 970 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 * 0.56 0.43 REAL TIME * 2.19 SEC DISK USED * 36.15 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: 41+ 40- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.62E-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: 41 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 -527.13192980 1627.354726 -0.86390 -0.78098 0.05749 0 start 2 0.000D+00 0.717D-02 -527.22441439 1622.698031 -0.52226 -0.48413 0.12723 1 diag,B 3 0.111D-01 0.226D-02 -527.23741630 1621.045060 -0.40449 -0.44289 0.10266 2 diag,B 4 0.445D-02 0.580D-03 -527.23859588 1620.834893 -0.38257 -0.45764 0.10245 3 diag,B 5 0.126D-02 0.153D-03 -527.23870780 1620.848813 -0.37938 -0.46846 0.09961 4 diag,B 6 0.338D-03 0.419D-04 -527.23871703 1620.846275 -0.37782 -0.47005 0.09904 5 diag,B 7 0.101D-03 0.127D-04 -527.23871779 1620.843572 -0.37734 -0.47014 0.09867 6 fixocc 8 0.372D-04 0.457D-05 -527.23871790 1620.843848 -0.37736 -0.47024 0.09850 7 diag,B 9 0.166D-04 0.124D-05 -527.23871791 1620.843886 -0.37738 -0.47027 0.09848 8 diag,B 10 0.444D-05 0.384D-06 -527.23871791 1620.843858 -0.37739 -0.47026 0.09849 0 orth Final alpha occupancy: 41 Final beta occupancy: 40 !RHF STATE 1.1 Energy -527.238717907753 Nuclear energy 619.54493070 One-electron energy -1957.20557748 Two-electron energy 810.42192887 Virial quotient -1.00855343 !RHF STATE 1.1 Dipole moment -0.37738967 -0.47026191 0.09848611 Dipole moment /Debye -0.95916603 -1.19520828 0.25031033 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.318333 -20.317019 -20.307600 -20.304902 -11.116744 -11.111504 -11.051251 -11.048572 -11.046864 -11.018926 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.417595 -1.397559 -1.174062 -1.140465 -1.016451 -0.980607 -0.916094 -0.886449 -0.772952 -0.710155 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.649962 -0.627965 -0.615958 -0.592463 -0.568781 -0.556800 -0.539680 -0.526662 -0.516588 -0.510983 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.501097 -0.492741 -0.486507 -0.474211 -0.437840 -0.427638 -0.381900 -0.370636 -0.355962 -0.327310 41.1 42.1 43.1 -0.330131 0.453431 0.460571 HOMO 41.1 -0.330131 = -8.9833eV LUMO 42.1 0.453431 = 12.3385eV LUMO-HOMO 0.783561 = 21.3218eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 8.06 500 610 700 900 950 970 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 0.79 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL RHF INT CPU TIMES * 0.71 0.15 0.43 REAL TIME * 2.62 SEC DISK USED * 102.34 MB SF USED * 0.02 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 1.614312948 -2.926625011 -3.445146625 2 C 6.00 1.580004405 -3.576772444 -1.494534271 3 H 1.00 0.031322994 -4.915155274 -1.275673940 4 H 1.00 3.351588917 -4.547602531 -1.098789702 5 C 6.00 1.273899565 -1.365521336 0.318399764 6 C 6.00 -1.129101220 0.155858242 -0.317587023 7 H 1.00 -0.976886104 0.856164441 -2.260070362 8 C 6.00 -3.519585777 -1.288405404 -0.059532034 9 H 1.00 -3.558743421 -2.975781118 1.090382153 10 C 6.00 -5.927444112 -0.226466875 -1.014830365 11 H 1.00 -5.645248552 0.808288855 -2.777897335 12 H 1.00 -6.735512533 1.123265419 0.333782207 13 H 1.00 -7.333301101 -1.697965988 -1.327462673 14 C 6.00 1.334274803 -2.216064306 3.064707521 15 H 1.00 -0.096806526 -3.652643041 3.407762994 16 H 1.00 0.991981986 -0.635263346 4.335312089 17 H 1.00 3.175417646 -3.031120473 3.488449086 18 O 8.00 3.451326508 0.263086441 0.184614039 19 O 8.00 3.766131019 1.221635008 -2.304212872 20 H 1.00 2.797070947 2.771038057 -2.214808138 21 O 8.00 -1.427638723 2.337014338 1.283877315 22 O 8.00 0.231272065 4.309947543 0.474836570 23 H 1.00 1.647374628 4.061091374 1.596450187 Bond lengths in Bohr (Angstrom) 1-2 2.056394251 2-3 2.058538937 2-4 2.058552041 2-5 2.875771453 5-6 2.914358898 ( 1.088196970) ( 1.089331889) ( 1.089338824) ( 1.521792711) ( 1.542212308) 5-14 2.875634679 5-18 2.722397841 6- 7 2.070468482 6- 8 2.804800576 6-21 2.722361950 ( 1.521720334) ( 1.440630891) ( 1.095644733) ( 1.484236541) ( 1.440611898) 8- 9 2.042320435 8-10 2.799658926 10-11 2.063676063 10-12 2.072078113 10-13 2.059000357 ( 1.080749428) ( 1.481515696) ( 1.092050340) ( 1.096496513) ( 1.089576062) 14-15 2.056560063 14-16 2.056825714 14-17 2.057590931 18-19 2.685549596 19-20 1.829677686 ( 1.088284714) ( 1.088425291) ( 1.088830226) ( 1.421131640) ( 0.968223731) 21-22 2.701665665 22-23 1.823538584 ( 1.429659896) ( 0.964975058) Bond angles 1-2-3 108.59975158 1-2-4 108.48764192 1-2-5 110.89528858 2-5-6 110.58484558 2- 5-14 111.86374634 2- 5-18 110.11313533 3- 2- 4 108.68618634 3- 2- 5 110.65997471 4- 2- 5 109.45348786 5- 6- 7 108.70446264 5- 6- 8 114.44732195 5- 6-21 112.35199126 5-14-15 110.56734090 5-14-16 111.04809657 5-14-17 109.42840919 5-18-19 110.66005151 6- 5-14 112.34148731 6- 5-18 109.66175470 6- 8- 9 119.57600983 6- 8-10 120.41765615 6-21-22 109.97389094 7- 6- 8 108.85299883 7- 6-21 106.79613694 8- 6-21 105.36534564 8-10-11 111.35215015 8-10-12 111.12475187 8-10-13 111.59002080 9- 8-10 119.27613723 11-10-12 106.42464887 11-10-13 108.78340265 12-10-13 107.34217541 14- 5-18 101.95131758 15-14-16 108.54305797 15-14-17 108.15585192 16-14-17 109.03443451 18-19-20 101.23796021 21-22-23 101.12729558 NUCLEAR CHARGE: 81 NUMBER OF PRIMITIVE AOS: 361 NUMBER OF SYMMETRY AOS: 351 NUMBER OF CONTRACTIONS: 205 ( 205A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 53 ( 53A ) NUCLEAR REPULSION ENERGY 619.54493070 Eigenvalues of metric 1 0.160E-02 0.238E-02 0.329E-02 0.372E-02 0.510E-02 0.790E-02 0.901E-02 0.117E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 749.732 MB (compressed) written to integral file ( 43.5%) Node minimum: 99.090 MB, node maximum: 112.460 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 31847452. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15991171 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 215375116. AND WROTE 27558120. INTEGRALS IN 79 RECORDS. CPU TIME: 3.99 SEC, REAL TIME: 5.16 SEC SORT2 READ 191064705. AND WROTE 222932170. INTEGRALS IN 2751 RECORDS. CPU TIME: 0.43 SEC, REAL TIME: 0.89 SEC Node minimum: 31838404. Node maximum: 31856503. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.49 500 610 700 900 950 970 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 0.88 700 1000 520 2100 1001 GEOM BASIS MCVARS RHF BASIS PROGRAMS * TOTAL INT RHF INT CPU TIMES * 8.45 7.73 0.15 0.43 REAL TIME * 12.43 SEC DISK USED * 3.09 GB SF USED * 0.02 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: 41+ 40- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.62E-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: 205 Previous basis size: 63 Previous occupation: 41 Previous closed-shells: 40 Previous core-orbitals: 10 Present occupation: 41 Present closed-shells: 40 Present core-orbitals: 10 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999840 < 2.1| 2.1> = 0.999840 < 3.1| 3.1> = 0.999840 < 4.1| 4.1> = 0.999840 < 5.1| 5.1> = 0.999830 < 6.1| 6.1> = 0.999829 < 7.1| 7.1> = 0.999829 < 8.1| 8.1> = 0.999829 < 9.1| 9.1> = 0.999829 <10.1|10.1> = 0.999828 <11.1|11.1> = 0.999686 <12.1|12.1> = 0.999658 <13.1|13.1> = 0.999689 <14.1|14.1> = 0.999601 <15.1|15.1> = 0.999791 <16.1|16.1> = 0.999821 <17.1|17.1> = 0.999865 <18.1|18.1> = 0.999719 <19.1|19.1> = 0.999512 <20.1|20.1> = 0.999354 <21.1|21.1> = 0.998218 <22.1|22.1> = 0.998372 <23.1|23.1> = 0.998601 <24.1|24.1> = 0.998447 <25.1|25.1> = 0.998544 <26.1|26.1> = 0.998500 <27.1|27.1> = 0.998933 <28.1|28.1> = 0.999317 <29.1|29.1> = 0.998814 <30.1|30.1> = 0.998825 <31.1|31.1> = 0.998947 <32.1|32.1> = 0.997729 <33.1|33.1> = 0.998067 <34.1|34.1> = 0.998740 <35.1|35.1> = 0.997927 <36.1|36.1> = 0.997320 <37.1|37.1> = 0.996283 <38.1|38.1> = 0.996042 <39.1|39.1> = 0.996025 <40.1|40.1> = 0.996683 <41.1|41.1> = 0.998233 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 -533.30574988 1627.858806 -0.39552 -0.52462 0.05398 0 start 2 0.000D+00 0.117D-01 -533.93069934 1615.678476 -0.36148 -0.47035 0.07362 1 diag,B 3 0.197D-01 0.267D-02 -533.99118805 1616.968311 -0.45800 -0.58490 0.07469 2 diag,B 4 0.609D-02 0.986D-03 -534.00319128 1616.357001 -0.47039 -0.57133 0.08665 3 diag,B 5 0.236D-02 0.382D-03 -534.00598347 1616.417927 -0.49930 -0.59972 0.08745 4 diag,B 6 0.110D-02 0.131D-03 -534.00634802 1616.474814 -0.51005 -0.60696 0.08983 5 diag,B 7 0.452D-03 0.328D-04 -534.00636888 1616.471909 -0.51205 -0.61002 0.08802 6 diag,B 8 0.941D-04 0.125D-04 -534.00637209 1616.475985 -0.51311 -0.61171 0.08872 7 orth 9 0.364D-04 0.470D-05 -534.00637256 1616.479405 -0.51324 -0.61222 0.08820 8 diag,B 10 0.125D-04 0.200D-05 -534.00637267 1616.478609 -0.51330 -0.61253 0.08814 9 diag,B 11 0.585D-05 0.923D-06 -534.00637269 1616.478857 -0.51330 -0.61257 0.08810 0 orth Final alpha occupancy: 41 Final beta occupancy: 40 !RHF STATE 1.1 Energy -534.006372687699 Nuclear energy 619.54493070 One-electron energy -1961.79073181 Two-electron energy 808.23942842 Virial quotient -1.00046357 !RHF STATE 1.1 Dipole moment -0.51329776 -0.61257231 0.08810243 Dipole moment /Debye -1.30458733 -1.55690152 0.22391937 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.629478 -20.626437 -20.620441 -20.617109 -11.300967 -11.298719 -11.241054 -11.233238 -11.230434 -11.226843 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.496718 -1.478864 -1.247954 -1.221194 -1.072989 -1.030302 -0.953656 -0.935453 -0.824884 -0.764397 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.739163 -0.715603 -0.688091 -0.660658 -0.651103 -0.622247 -0.614711 -0.578631 -0.561341 -0.556061 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.553050 -0.551314 -0.542731 -0.521977 -0.507556 -0.505166 -0.485010 -0.481021 -0.459838 -0.426169 41.1 42.1 43.1 -0.366850 0.178832 0.189799 HOMO 41.1 -0.366850 = -9.9825eV LUMO 42.1 0.178832 = 4.8663eV LUMO-HOMO 0.545683 = 14.8488eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.49 500 610 700 900 950 970 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 2.10 700 1000 520 2100 1001 2101 GEOM BASIS MCVARS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT CPU TIMES * 12.66 4.21 7.73 0.15 0.43 REAL TIME * 17.10 SEC DISK USED * 3.15 GB SF USED * 0.17 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 1.614312948 -2.926625011 -3.445146625 2 C 6.00 1.580004405 -3.576772444 -1.494534271 3 H 1.00 0.031322994 -4.915155274 -1.275673940 4 H 1.00 3.351588917 -4.547602531 -1.098789702 5 C 6.00 1.273899565 -1.365521336 0.318399764 6 C 6.00 -1.129101220 0.155858242 -0.317587023 7 H 1.00 -0.976886104 0.856164441 -2.260070362 8 C 6.00 -3.519585777 -1.288405404 -0.059532034 9 H 1.00 -3.558743421 -2.975781118 1.090382153 10 C 6.00 -5.927444112 -0.226466875 -1.014830365 11 H 1.00 -5.645248552 0.808288855 -2.777897335 12 H 1.00 -6.735512533 1.123265419 0.333782207 13 H 1.00 -7.333301101 -1.697965988 -1.327462673 14 C 6.00 1.334274803 -2.216064306 3.064707521 15 H 1.00 -0.096806526 -3.652643041 3.407762994 16 H 1.00 0.991981986 -0.635263346 4.335312089 17 H 1.00 3.175417646 -3.031120473 3.488449086 18 O 8.00 3.451326508 0.263086441 0.184614039 19 O 8.00 3.766131019 1.221635008 -2.304212872 20 H 1.00 2.797070947 2.771038057 -2.214808138 21 O 8.00 -1.427638723 2.337014338 1.283877315 22 O 8.00 0.231272065 4.309947543 0.474836570 23 H 1.00 1.647374628 4.061091374 1.596450187 Bond lengths in Bohr (Angstrom) 1-2 2.056394251 2-3 2.058538937 2-4 2.058552041 2-5 2.875771453 5-6 2.914358898 ( 1.088196970) ( 1.089331889) ( 1.089338824) ( 1.521792711) ( 1.542212308) 5-14 2.875634679 5-18 2.722397841 6- 7 2.070468482 6- 8 2.804800576 6-21 2.722361950 ( 1.521720334) ( 1.440630891) ( 1.095644733) ( 1.484236541) ( 1.440611898) 8- 9 2.042320435 8-10 2.799658926 10-11 2.063676063 10-12 2.072078113 10-13 2.059000357 ( 1.080749428) ( 1.481515696) ( 1.092050340) ( 1.096496513) ( 1.089576062) 14-15 2.056560063 14-16 2.056825714 14-17 2.057590931 18-19 2.685549596 19-20 1.829677686 ( 1.088284714) ( 1.088425291) ( 1.088830226) ( 1.421131640) ( 0.968223731) 21-22 2.701665665 22-23 1.823538584 ( 1.429659896) ( 0.964975058) Bond angles 1-2-3 108.59975158 1-2-4 108.48764192 1-2-5 110.89528858 2-5-6 110.58484558 2- 5-14 111.86374634 2- 5-18 110.11313533 3- 2- 4 108.68618634 3- 2- 5 110.65997471 4- 2- 5 109.45348786 5- 6- 7 108.70446264 5- 6- 8 114.44732195 5- 6-21 112.35199126 5-14-15 110.56734090 5-14-16 111.04809657 5-14-17 109.42840919 5-18-19 110.66005151 6- 5-14 112.34148731 6- 5-18 109.66175470 6- 8- 9 119.57600983 6- 8-10 120.41765615 6-21-22 109.97389094 7- 6- 8 108.85299883 7- 6-21 106.79613694 8- 6-21 105.36534564 8-10-11 111.35215015 8-10-12 111.12475187 8-10-13 111.59002080 9- 8-10 119.27613723 11-10-12 106.42464887 11-10-13 108.78340265 12-10-13 107.34217541 14- 5-18 101.95131758 15-14-16 108.54305797 15-14-17 108.15585192 16-14-17 109.03443451 18-19-20 101.23796021 21-22-23 101.12729558 NUCLEAR CHARGE: 81 NUMBER OF PRIMITIVE AOS: 553 NUMBER OF SYMMETRY AOS: 533 NUMBER OF CONTRACTIONS: 417 ( 417A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 53 ( 53A ) NUCLEAR REPULSION ENERGY 619.54493070 Eigenvalues of metric 1 0.167E-04 0.482E-04 0.810E-04 0.106E-03 0.143E-03 0.161E-03 0.180E-03 0.209E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 14174.388 MB (compressed) written to integral file ( 43.4%) Node minimum: 1960.051 MB, node maximum: 2122.318 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 542552325. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 17 SEGMENT LENGTH: 31995432 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 4083545399. AND WROTE 471371271. INTEGRALS IN 1358 RECORDS. CPU TIME: 69.90 SEC, REAL TIME: 93.64 SEC SORT2 READ 3296001126. AND WROTE 3797866281. INTEGRALS IN 53018 RECORDS. CPU TIME: 7.87 SEC, REAL TIME: 14.27 SEC Node minimum: 542514975. Node maximum: 542589678. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.32 500 610 700 900 950 970 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 2.68 700 1000 520 2100 1001 2101 1002 GEOM BASIS MCVARS RHF BASIS RHF BASIS PROGRAMS * TOTAL INT RHF INT RHF INT CPU TIMES * 111.84 99.17 4.21 7.73 0.15 0.43 REAL TIME * 148.29 SEC DISK USED * 53.62 GB SF USED * 0.17 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: 41+ 40- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.62E-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: 417 Previous basis size: 205 Previous occupation: 41 Previous closed-shells: 40 Previous core-orbitals: 10 Present occupation: 41 Present closed-shells: 40 Present core-orbitals: 10 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999998 < 2.1| 2.1> = 0.999998 < 3.1| 3.1> = 0.999998 < 4.1| 4.1> = 0.999998 < 5.1| 5.1> = 0.999999 < 6.1| 6.1> = 0.999999 < 7.1| 7.1> = 0.999999 < 8.1| 8.1> = 0.999999 < 9.1| 9.1> = 0.999999 <10.1|10.1> = 0.999999 <11.1|11.1> = 0.999963 <12.1|12.1> = 0.999960 <13.1|13.1> = 0.999953 <14.1|14.1> = 0.999952 <15.1|15.1> = 0.999946 <16.1|16.1> = 0.999941 <17.1|17.1> = 0.999957 <18.1|18.1> = 0.999947 <19.1|19.1> = 0.999934 <20.1|20.1> = 0.999933 <21.1|21.1> = 0.999903 <22.1|22.1> = 0.999903 <23.1|23.1> = 0.999902 <24.1|24.1> = 0.999911 <25.1|25.1> = 0.999898 <26.1|26.1> = 0.999899 <27.1|27.1> = 0.999909 <28.1|28.1> = 0.999912 <29.1|29.1> = 0.999924 <30.1|30.1> = 0.999892 <31.1|31.1> = 0.999918 <32.1|32.1> = 0.999901 <33.1|33.1> = 0.999926 <34.1|34.1> = 0.999906 <35.1|35.1> = 0.999884 <36.1|36.1> = 0.999888 <37.1|37.1> = 0.999842 <38.1|38.1> = 0.999852 <39.1|39.1> = 0.999840 <40.1|40.1> = 0.999845 <41.1|41.1> = 0.999864 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 -534.09352216 1616.478826 -0.51285 -0.61633 0.08799 0 start 2 0.000D+00 0.280D-02 -534.14750218 1617.113306 -0.50979 -0.60371 0.10248 1 diag,B 3 0.984D-02 0.437D-03 -534.15088176 1616.641674 -0.51623 -0.61172 0.10469 2 diag,B 4 0.249D-02 0.958D-04 -534.15123927 1616.607852 -0.52830 -0.63261 0.10557 3 diag,B 5 0.661D-03 0.303D-04 -534.15128061 1616.527767 -0.53404 -0.64097 0.10774 4 diag,B 6 0.181D-03 0.110D-04 -534.15128577 1616.529265 -0.53742 -0.64585 0.10756 5 diag,B 7 0.740D-04 0.407D-05 -534.15128645 1616.529931 -0.53853 -0.64736 0.10842 6 diag,B 8 0.268D-04 0.184D-05 -534.15128661 1616.529945 -0.53908 -0.64804 0.10854 7 orth 9 0.106D-04 0.634D-06 -534.15128663 1616.530271 -0.53923 -0.64825 0.10868 8 diag,B 10 0.388D-05 0.274D-06 -534.15128663 1616.530253 -0.53924 -0.64827 0.10868 0 orth Final alpha occupancy: 41 Final beta occupancy: 40 !RHF STATE 1.1 Energy -534.151286631694 Nuclear energy 619.54493070 One-electron energy -1961.96134359 Two-electron energy 808.26512625 Virial quotient -1.00111502 !RHF STATE 1.1 Dipole moment -0.53924253 -0.64826706 0.10868415 Dipole moment /Debye -1.37052802 -1.64762260 0.27622946 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.629973 -20.628202 -20.622452 -20.618286 -11.302953 -11.299048 -11.239763 -11.227090 -11.224599 -11.221008 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.497335 -1.479746 -1.248878 -1.222401 -1.073296 -1.030600 -0.953972 -0.936112 -0.826069 -0.766453 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.742772 -0.719174 -0.691313 -0.663211 -0.654542 -0.626430 -0.617820 -0.581180 -0.563450 -0.559001 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.555342 -0.553679 -0.545062 -0.524619 -0.510659 -0.507972 -0.489389 -0.484359 -0.463582 -0.429747 41.1 42.1 43.1 -0.368007 0.042591 0.050423 HOMO 41.1 -0.368007 = -10.0140eV LUMO 42.1 0.042591 = 1.1590eV LUMO-HOMO 0.410598 = 11.1729eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.32 500 610 700 900 950 970 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 7.59 700 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 * 194.11 82.27 99.17 4.21 7.73 0.15 0.43 REAL TIME * 242.01 SEC DISK USED * 53.82 GB SF USED * 0.70 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: 999 Basis set CC-PVDZ-F12/OPTRI generated. Number of basis functions: 946 Basis set AUG-CC-PVDZ/MP2FIT generated. Number of basis functions: 1019 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.62D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 10 ( 10 ) Number of closed-shell orbitals: 30 ( 30 ) Number of active orbitals: 1 ( 1 ) Number of external orbitals: 376 ( 376 ) Number of N-1 electron functions: 61 Number of N-2 electron functions: 1830 Number of singly external CSFs: 22997 Number of doubly external CSFs: 195968370 Total number of CSFs: 195991367 Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Integral transformation finished. Total CPU: 518.62 sec, npass= 1 Memory used:1303.34 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= 1.48D-16, Step= 1.93D-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: 417 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 946 DF-basis CC-PVDZ/JKFIT loaded. Number of functions: 999 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 20.60 sec Construction of ABS: Pseudo-inverse stability 6.85E-10 Smallest eigenvalue of S 9.63E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 6.38E-08 (threshold= 1.00E-09) Smallest eigenvalue of S kept 9.63E-06 (threshold= 9.63E-06, 0 functions deleted, 946 kept) Construction of CABS: Pseudo-inverse stability 6.42E-10 Smallest eigenvalue of S 1.31E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.31E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.31E-06 (threshold= 1.31E-06, 0 functions deleted, 946 kept) CPU time for basis constructions 1.99 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 3.12 sec TOTAL ALPHA BETA Singles Contributions MO -0.002810632 -0.001421237 -0.001389394 Singles Contributions CABS -0.023249760 -0.011609939 -0.011639821 Pure DF-RHF relaxation -0.023144962 CPU time for singles 7.36 sec AO(A)-basis ORBITAL loaded. Number of functions: 417 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 946 DF-basis AUG-CC-PVDZ/MP2FIT loaded. Number of functions: 1019 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 486.94 sec CPU time for F12 matrices 496.39 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 1.53392637 -2.20185878 -536.37629037 -2.2250E+00 5.32E-01 22.87 1 1 1 0 0 2 1.53401354 -2.20194437 -536.37637596 -8.5591E-05 8.29E-05 118.26 0 0 0 1 1 3 1.53418470 -2.20213503 -536.37656662 -1.9066E-04 3.74E-07 223.02 0 0 0 2 2 4 1.53418639 -2.20213576 -536.37656736 -7.3329E-07 1.53E-09 349.71 0 0 0 3 3 - - Continuing with F12/conv. amplitude coupling turned on. 5 1.53772585 -2.21348768 -536.38791927 -1.1353E-02 5.11E-04 453.27 1 1 1 1 1 6 1.53772416 -2.21348775 -536.38791935 -7.6322E-08 1.16E-08 572.50 1 1 1 2 2 7 1.53772441 -2.21348781 -536.38791940 -5.6129E-08 2.55E-11 718.57 1 1 1 3 3 CPU time for iterative RMP2-F12 718.57 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.379382553 -0.331226847 -0.024983786 -0.023171920 RMP2-F12/3*C(FIX) -0.368030507 -0.323132803 -0.023293317 -0.021604387 RMP2-F12/3*C(DX) -0.372866627 -0.327830554 -0.023368547 -0.021667526 RMP2-F12/3*C(FIX,DX) -0.409896954 -0.363575239 -0.023949728 -0.022371987 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.831294623 -1.369995000 -0.237774565 -0.223525058 RMP2-F12/3C(FIX) -2.210677176 -1.701221847 -0.262758351 -0.246696978 RMP2-F12/3*C(FIX) -2.199325130 -1.693127803 -0.261067883 -0.245129445 RMP2-F12/3*C(DX) -2.204161250 -1.697825554 -0.261143113 -0.245192584 RMP2-F12/3*C(FIX,DX) -2.241191577 -1.733570239 -0.261724293 -0.245897045 Reference energy -534.151286631687 CABS relaxation correction to RHF -0.023144961690 New reference energy -534.174431593377 RMP2-F12 singles (MO) energy -0.002810631842 RMP2-F12 pair energy -2.210677175913 RMP2-F12 correlation energy -2.213487807755 RMP2-F12/3C(FIX) energy -536.387919401132 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.52872086 -1.82798272 -535.97926936 -1.82798272 -0.00599560 0.96D-05 0.22D-02 1 1 2461.83 2 1.53384056 -1.83439965 -535.98568628 -0.00641693 -0.00000531 0.14D-06 0.23D-05 2 2 2635.36 3 1.53394277 -1.83447143 -535.98575806 -0.00007178 -0.00000001 0.37D-08 0.56D-08 3 3 2800.91 4 1.53394345 -1.83447127 -535.98575790 0.00000016 0.00000000 0.69D-10 0.19D-10 4 4 2978.33 Norm of t1 vector: 0.03494144 S-energy: -0.00234677 T1 diagnostic: 0.00019919 Norm of t2 vector: 0.72987845 P-energy: -1.83212451 Alpha-Beta: -1.37164441 Alpha-Alpha: -0.23743408 Beta-Beta: -0.22304602 Spin contamination 0.00000000 Reference energy -534.174431593376 RHF-RMP2 correlation energy -1.834471273309 !RHF-RMP2 energy -536.008902866685 (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 1.52656119 -1.80337444 -535.95466107 -1.80337444 -0.05055383 0.83D-02 0.90D-02 0 0 10316.87 2 1.56502969 -1.84595575 -535.99724238 -0.04258131 -0.00456106 0.43D-03 0.14D-02 1 1 13459.94 3 1.58222648 -1.85633933 -536.00762596 -0.01038358 -0.00057786 0.23D-03 0.11D-03 2 2 17191.89 4 1.59044614 -1.86149791 -536.01278454 -0.00515858 -0.00006437 0.22D-04 0.16D-04 3 3 24127.90 5 1.59249203 -1.86171297 -536.01299961 -0.00021507 -0.00001079 0.80D-05 0.14D-05 4 4 29724.92 6 1.59319724 -1.86178603 -536.01307266 -0.00007306 -0.00000237 0.14D-05 0.43D-06 5 5 35298.48 7 1.59356027 -1.86185204 -536.01313868 -0.00006601 -0.00000038 0.27D-06 0.59D-07 6 6 39843.60 8 1.59362959 -1.86184836 -536.01313500 0.00000368 -0.00000009 0.47D-07 0.19D-07 6 2 43843.96 9 1.59367683 -1.86186122 -536.01314785 -0.00001286 -0.00000002 0.16D-07 0.30D-08 6 1 46637.96 10 1.59367346 -1.86185880 -536.01314543 0.00000242 -0.00000001 0.31D-08 0.99D-09 6 4 51169.18 11 1.59367937 -1.86185931 -536.01314595 -0.00000052 0.00000000 0.59D-09 0.17D-09 6 3 56046.99 Norm of t1 vector: 0.14602060 S-energy: -0.00293093 T1 diagnostic: 0.01252899 D1 diagnostic: 0.03436726 Norm of t2 vector: 0.75654303 P-energy: -1.85892838 Alpha-Beta: -1.44387258 Alpha-Alpha: -0.21450216 Beta-Beta: -0.20055364 Spin contamination 0.00000000 For full I/O caching in triples, increase memory by 148.01 Mwords to 3008.29 Mwords. RESULTS ======= Reference energy -534.151286631686 CABS relaxation correction to RHF -0.023144961690 New reference energy -534.174431593376 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.002930934487 RCCSD-F12a pair energy -2.225795063818 RCCSD-F12a correlation energy -2.228725998305 Triples (T) contribution -0.075639085299 Total correlation energy -2.304365083604 RHF-RCCSD-F12a energy -536.403157591681 RHF-RCCSD[T]-F12a energy -536.481702874592 RHF-RCCSD-T-F12a energy -536.477571543391 !RHF-RCCSD(T)-F12a energy -536.478796676981 Program statistics: Available memory in ccsd: 2859991902 Min. memory needed in ccsd: 535644263 Max. memory used in ccsd: 790373148 Max. memory used in cckext: 648771869 (11 integral passes) Max. memory used in cckint: 1303342140 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 14.35 500 610 700 900 950 970 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 9.69 700 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 * 129228.50 129034.39 82.27 99.17 4.21 7.73 0.15 0.43 REAL TIME * 148471.47 SEC DISK USED * 228.47 GB SF USED * 170.53 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -536.47879668 -534.15128663 -534.00637269 -527.23871791 ********************************************************************************************************************************** Variable memory released