Primary working directories : /scratch/8115170 Secondary working directories : /scratch/8115170 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/23-hp/rs/p-16ooh/avtz/f12/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/23-hp/rs/p-16ooh/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 0.4264015525 2.2957979339 1.6656071656 C 0.9784364244 2.0873064816 0.7495433816 H 0.5494187903 2.6844577546 -0.0532748283 H 2.0121750922 2.3945937237 0.8929586278 C 0.9034494348 0.6102535796 0.4334323694 H 1.5182312206 0.0365784523 1.1240091478 C -0.5188057914 0.0330891902 0.4483397993 H -0.8641823893 0.0972331726 1.4882048874 C -1.5047240998 0.7415460157 -0.4703269859 H -1.1450872633 0.666281115 -1.4978953164 H -1.5074725651 1.8001934593 -0.2094153771 C -2.9215140088 0.191261319 -0.3606343158 H -3.2860979983 0.2572823336 0.6658202418 H -2.9643619398 -0.8523694883 -0.6640878677 H -3.6007152287 0.7601170441 -0.9944977434 O 1.5027461394 0.4341838774 -0.8785507769 O 2.0001549153 -0.7573036644 -1.0439197093 O -0.536576601 -1.3201821978 0.0392711684 O 0.2695543027 -2.0934576607 0.9158610795 H 1.0930520132 -2.1330224415 0.4083340526 } 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 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: 16-Nov-17 TIME: 10:18:23 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 1950000000 words, buffer space 230000 words SETTING BASIS = STO-3G Recomputing integrals since basis changed Using spherical harmonics Library entry H S STO-3G selected for orbital group 1 Library entry C S STO-3G selected for orbital group 2 Library entry C P STO-3G selected for orbital group 2 Library entry O S STO-3G selected for orbital group 12 Library entry O P STO-3G selected for orbital group 12 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 H 1.00 0.805782156 4.338429348 3.147541386 2 C 6.00 1.848976879 3.944437603 1.416431715 3 H 1.00 1.038251045 5.072889968 -0.100674835 4 H 1.00 3.802459853 4.525126334 1.687447253 5 C 6.00 1.707272005 1.153212136 0.819068475 6 H 1.00 2.869041211 0.069123257 2.124069459 7 C 6.00 -0.980400861 0.062529507 0.847239434 8 H 1.00 -1.633068043 0.183744067 2.812299665 9 C 6.00 -2.843516452 1.401318884 -0.888789196 10 H 1.00 -2.163901324 1.259088834 -2.830611922 11 H 1.00 -2.848710299 3.401872622 -0.395737710 12 C 6.00 -5.520861366 0.361431512 -0.681500090 13 H 1.00 -6.209825258 0.486193149 1.258217910 14 H 1.00 -5.601832221 -1.610744896 -1.254944197 15 H 1.00 -6.804365659 1.436413041 -1.879328373 16 O 8.00 2.839778649 0.820488619 -1.660220361 17 O 8.00 3.779745010 -1.431096524 -1.972722354 18 O 8.00 -1.013982824 -2.494782797 0.074211753 19 O 8.00 0.509383810 -3.956061646 1.730726615 20 H 1.00 2.065568952 -4.030828247 0.771639530 Bond lengths in Bohr (Angstrom) 1-2 2.059180764 2-3 2.057253850 2-4 2.055904801 2-5 2.857947291 5-6 2.056206204 ( 1.089671529) ( 1.088651850) ( 1.087937965) ( 1.512360571) ( 1.088097460) 5- 7 2.900683995 5-16 2.745933241 7- 8 2.074157450 7- 9 2.877038773 7-18 2.671805713 ( 1.534975860) ( 1.453085289) ( 1.097596851) ( 1.522463348) ( 1.413858690) 9-10 2.062227341 9-11 2.060422773 9-12 2.879671909 12-13 2.062217891 12-14 2.055449880 ( 1.091283709) ( 1.090328772) ( 1.523856744) ( 1.091278708) ( 1.087697231) 12-15 2.058582317 16-17 2.459843473 18-19 2.683285908 19-20 1.829521872 ( 1.089354845) ( 1.301693104) ( 1.419933748) ( 0.968141278) Bond angles 1-2-3 108.38234578 1-2-4 108.45171426 1-2-5 109.72254068 2-5-6 110.74736188 2- 5- 7 114.27660269 2- 5-16 106.65527814 3- 2- 4 108.46533725 3- 2- 5 111.22547970 4- 2- 5 110.51919641 5- 7- 8 106.18774101 5- 7- 9 114.78380219 5- 7-18 111.63743674 5-16-17 112.53301751 6- 5- 7 108.60905361 6- 5-16 106.02909776 7- 5-16 110.20326672 7- 9-10 108.82453614 7- 9-11 108.00222043 7- 9-12 112.99229124 7-18-19 109.60281023 8- 7- 9 109.91974992 8- 7-18 109.03166618 9- 7-18 105.22872149 9-12-13 110.88394979 9-12-14 111.28615924 9-12-15 110.43999086 10- 9-11 107.04487709 10- 9-12 110.44294288 11- 9-12 109.33259963 13-12-14 107.89669088 13-12-15 107.90340793 14-12-15 108.30911251 18-19-20 100.45887819 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 168 NUMBER OF SYMMETRY AOS: 168 NUMBER OF CONTRACTIONS: 56 ( 56A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 47 ( 47A ) NUCLEAR REPULSION ENERGY 513.70613563 Eigenvalues of metric 1 0.199E+00 0.211E+00 0.232E+00 0.256E+00 0.291E+00 0.342E+00 0.351E+00 0.358E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 8.126 MB (compressed) written to integral file ( 65.8%) Node minimum: 1.049 MB, node maximum: 1.311 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 182742. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 182742 RECORD LENGTH: 524288 Memory used in sort: 0.74 MW SORT1 READ 1403632. AND WROTE 164112. INTEGRALS IN 1 RECORDS. CPU TIME: 0.04 SEC, REAL TIME: 0.08 SEC SORT2 READ 1143454. AND WROTE 1274406. INTEGRALS IN 28 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 SEC Node minimum: 181374. Node maximum: 182742. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 7.98 500 610 700 900 950 970 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 * 0.48 0.36 REAL TIME * 1.73 SEC DISK USED * 33.78 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: 37+ 36- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.46E-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: 37 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 -488.60561784 1385.045254 -0.20108 1.99504 0.99020 0 start 2 0.000D+00 0.803D-02 -488.69738000 1383.927295 -0.04183 1.04452 0.68950 1 diag,B 3 0.127D-01 0.272D-02 -488.71280549 1382.939450 0.00944 0.91289 0.55224 2 diag,B 4 0.419D-02 0.133D-02 -488.72135618 1382.549233 0.06474 0.79048 0.47366 3 diag,B 5 0.329D-02 0.849D-03 -488.72576692 1382.508851 0.09940 0.76592 0.44860 4 diag,B 6 0.232D-02 0.574D-03 -488.72879917 1382.448639 0.12754 0.75616 0.42933 5 diag,B 7 0.331D-02 0.136D-03 -488.72887608 1382.476319 0.12703 0.74443 0.43042 6 fixocc 8 0.357D-03 0.685D-04 -488.72889150 1382.461796 0.12769 0.74674 0.42738 7 diag,B 9 0.367D-03 0.287D-04 -488.72889435 1382.468931 0.12723 0.74532 0.42828 8 diag,B 10 0.107D-03 0.888D-05 -488.72889501 1382.468882 0.12723 0.74508 0.42828 9 orth 11 0.262D-04 0.761D-05 -488.72889584 1382.468886 0.12725 0.74488 0.42829 9 diag,B 12 0.327D-04 0.703D-05 -488.72889817 1382.468989 0.12732 0.74490 0.42814 9 diag,B 13 0.107D-03 0.567D-05 -488.72890088 1382.470504 0.12726 0.74486 0.42809 9 diag,B 14 0.208D-03 0.273D-05 -488.72890134 1382.470729 0.12714 0.74483 0.42800 9 diag,B 15 0.108D-03 0.979D-06 -488.72890136 1382.470722 0.12712 0.74480 0.42796 9 diag,B 16 0.182D-04 0.418D-06 -488.72890136 1382.470726 0.12712 0.74478 0.42795 9 diag,B 17 0.372D-05 0.183D-06 -488.72890136 1382.470712 0.12711 0.74478 0.42795 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -488.728901360942 Nuclear energy 513.70613563 One-electron energy -1693.67039310 Two-electron energy 691.23535612 Virial quotient -1.00913785 !RHF STATE 1.1 Dipole moment 0.12711006 0.74478320 0.42795247 Dipole moment /Debye 0.32306040 1.89292608 1.08767544 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.357076 -20.347354 -20.313486 -20.309061 -11.122430 -11.113439 -11.064869 -11.058955 -11.040623 -1.470352 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.409937 -1.163187 -1.101139 -1.009581 -0.969571 -0.889995 -0.821339 -0.741363 -0.658201 -0.635658 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.615688 -0.588646 -0.581574 -0.558860 -0.530703 -0.521963 -0.520749 -0.502545 -0.485750 -0.467801 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.459119 -0.456727 -0.412086 -0.367247 -0.355220 -0.344021 -0.467040 0.463081 0.485161 HOMO 37.1 -0.467040 = -12.7088eV LUMO 38.1 0.463081 = 12.6011eV LUMO-HOMO 0.930121 = 25.3099eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 7.98 500 610 700 900 950 970 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 0.71 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL RHF INT CPU TIMES * 0.62 0.14 0.36 REAL TIME * 2.20 SEC DISK USED * 98.18 MB SF USED * 0.01 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING BASIS = VDZ Recomputing integrals since basis changed Using spherical harmonics Library entry H S cc-pVDZ selected for orbital group 1 Library entry H P cc-pVDZ selected for orbital group 1 Library entry C S cc-pVDZ selected for orbital group 2 Library entry C P cc-pVDZ selected for orbital group 2 Library entry C D cc-pVDZ selected for orbital group 2 Library entry O S cc-pVDZ selected for orbital group 12 Library entry O P cc-pVDZ selected for orbital group 12 Library entry O D cc-pVDZ selected for orbital group 12 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 H 1.00 0.805782156 4.338429348 3.147541386 2 C 6.00 1.848976879 3.944437603 1.416431715 3 H 1.00 1.038251045 5.072889968 -0.100674835 4 H 1.00 3.802459853 4.525126334 1.687447253 5 C 6.00 1.707272005 1.153212136 0.819068475 6 H 1.00 2.869041211 0.069123257 2.124069459 7 C 6.00 -0.980400861 0.062529507 0.847239434 8 H 1.00 -1.633068043 0.183744067 2.812299665 9 C 6.00 -2.843516452 1.401318884 -0.888789196 10 H 1.00 -2.163901324 1.259088834 -2.830611922 11 H 1.00 -2.848710299 3.401872622 -0.395737710 12 C 6.00 -5.520861366 0.361431512 -0.681500090 13 H 1.00 -6.209825258 0.486193149 1.258217910 14 H 1.00 -5.601832221 -1.610744896 -1.254944197 15 H 1.00 -6.804365659 1.436413041 -1.879328373 16 O 8.00 2.839778649 0.820488619 -1.660220361 17 O 8.00 3.779745010 -1.431096524 -1.972722354 18 O 8.00 -1.013982824 -2.494782797 0.074211753 19 O 8.00 0.509383810 -3.956061646 1.730726615 20 H 1.00 2.065568952 -4.030828247 0.771639530 Bond lengths in Bohr (Angstrom) 1-2 2.059180764 2-3 2.057253850 2-4 2.055904801 2-5 2.857947291 5-6 2.056206204 ( 1.089671529) ( 1.088651850) ( 1.087937965) ( 1.512360571) ( 1.088097460) 5- 7 2.900683995 5-16 2.745933241 7- 8 2.074157450 7- 9 2.877038773 7-18 2.671805713 ( 1.534975860) ( 1.453085289) ( 1.097596851) ( 1.522463348) ( 1.413858690) 9-10 2.062227341 9-11 2.060422773 9-12 2.879671909 12-13 2.062217891 12-14 2.055449880 ( 1.091283709) ( 1.090328772) ( 1.523856744) ( 1.091278708) ( 1.087697231) 12-15 2.058582317 16-17 2.459843473 18-19 2.683285908 19-20 1.829521872 ( 1.089354845) ( 1.301693104) ( 1.419933748) ( 0.968141278) Bond angles 1-2-3 108.38234578 1-2-4 108.45171426 1-2-5 109.72254068 2-5-6 110.74736188 2- 5- 7 114.27660269 2- 5-16 106.65527814 3- 2- 4 108.46533725 3- 2- 5 111.22547970 4- 2- 5 110.51919641 5- 7- 8 106.18774101 5- 7- 9 114.78380219 5- 7-18 111.63743674 5-16-17 112.53301751 6- 5- 7 108.60905361 6- 5-16 106.02909776 7- 5-16 110.20326672 7- 9-10 108.82453614 7- 9-11 108.00222043 7- 9-12 112.99229124 7-18-19 109.60281023 8- 7- 9 109.91974992 8- 7-18 109.03166618 9- 7-18 105.22872149 9-12-13 110.88394979 9-12-14 111.28615924 9-12-15 110.43999086 10- 9-11 107.04487709 10- 9-12 110.44294288 11- 9-12 109.33259963 13-12-14 107.89669088 13-12-15 107.90340793 14-12-15 108.30911251 18-19-20 100.45887819 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 320 NUMBER OF SYMMETRY AOS: 311 NUMBER OF CONTRACTIONS: 181 ( 181A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 47 ( 47A ) NUCLEAR REPULSION ENERGY 513.70613563 Eigenvalues of metric 1 0.177E-02 0.302E-02 0.385E-02 0.589E-02 0.858E-02 0.986E-02 0.117E-01 0.129E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 473.956 MB (compressed) written to integral file ( 44.2%) Node minimum: 63.701 MB, node maximum: 73.662 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 19386367. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15991171 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 133884470. AND WROTE 16925820. INTEGRALS IN 49 RECORDS. CPU TIME: 2.30 SEC, REAL TIME: 2.98 SEC SORT2 READ 118234684. AND WROTE 135655156. INTEGRALS IN 1841 RECORDS. CPU TIME: 0.27 SEC, REAL TIME: 0.45 SEC Node minimum: 19372249. Node maximum: 19386367. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.09 500 610 700 900 950 970 1001 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 5 0.79 700 1000 520 2100 1001 GEOM BASIS MCVARS RHF BASIS PROGRAMS * TOTAL INT RHF INT CPU TIMES * 5.01 4.38 0.14 0.36 REAL TIME * 7.77 SEC DISK USED * 1.94 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: 37+ 36- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.46E-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: 181 Previous basis size: 56 Previous occupation: 37 Previous closed-shells: 36 Previous core-orbitals: 9 Present occupation: 37 Present closed-shells: 36 Present core-orbitals: 9 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999840 < 2.1| 2.1> = 0.999839 < 3.1| 3.1> = 0.999840 < 4.1| 4.1> = 0.999839 < 5.1| 5.1> = 0.999829 < 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> = 0.999527 <11.1|11.1> = 0.999671 <12.1|12.1> = 0.999650 <13.1|13.1> = 0.999477 <14.1|14.1> = 0.999811 <15.1|15.1> = 0.999735 <16.1|16.1> = 0.999718 <17.1|17.1> = 0.999678 <18.1|18.1> = 0.999212 <19.1|19.1> = 0.998378 <20.1|20.1> = 0.998553 <21.1|21.1> = 0.998124 <22.1|22.1> = 0.998524 <23.1|23.1> = 0.998060 <24.1|24.1> = 0.997705 <25.1|25.1> = 0.998794 <26.1|26.1> = 0.998638 <27.1|27.1> = 0.998382 <28.1|28.1> = 0.998143 <29.1|29.1> = 0.997684 <30.1|30.1> = 0.997655 <31.1|31.1> = 0.998683 <32.1|32.1> = 0.998642 <33.1|33.1> = 0.997742 <34.1|34.1> = 0.995851 <35.1|35.1> = 0.995979 <36.1|36.1> = 0.996481 <37.1|37.1> = 0.994875 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 -494.37889263 1389.551124 0.10294 0.75932 0.49143 0 start 2 0.000D+00 0.126D-01 -494.93560555 1378.203349 0.04600 0.68628 0.38434 1 diag,B 3 0.204D-01 0.277D-02 -494.98357806 1379.125822 0.10507 0.90047 0.51679 2 diag,B 4 0.620D-02 0.972D-03 -494.99255711 1378.538632 0.11438 0.93312 0.53019 3 diag,B 5 0.233D-02 0.378D-03 -494.99462709 1378.578439 0.11602 0.98095 0.56042 4 diag,B 6 0.104D-02 0.141D-03 -494.99499525 1378.589455 0.10919 1.00370 0.57145 5 diag,B 7 0.499D-03 0.440D-04 -494.99503224 1378.595121 0.10599 1.00716 0.57634 6 diag,B 8 0.111D-03 0.209D-04 -494.99504770 1378.593735 0.10253 1.01064 0.57776 7 orth 9 0.567D-04 0.132D-04 -494.99505481 1378.597472 0.10072 1.01165 0.57934 8 diag,B 10 0.331D-04 0.769D-05 -494.99505879 1378.594411 0.09959 1.01243 0.58024 9 diag,B 11 0.289D-04 0.409D-05 -494.99506000 1378.593786 0.09934 1.01260 0.58056 9 diag,B 12 0.151D-04 0.279D-05 -494.99506055 1378.593520 0.09940 1.01266 0.58058 9 diag,B 13 0.723D-05 0.253D-05 -494.99506115 1378.593122 0.09940 1.01270 0.58058 9 diag,B 14 0.792D-05 0.235D-05 -494.99506239 1378.592930 0.09942 1.01278 0.58060 9 diag,B 15 0.180D-04 0.199D-05 -494.99506444 1378.592208 0.09934 1.01289 0.58070 9 diag,B 16 0.428D-04 0.119D-05 -494.99506514 1378.591626 0.09933 1.01290 0.58081 9 diag,B 17 0.321D-04 0.549D-06 -494.99506522 1378.591522 0.09935 1.01284 0.58084 9 diag,B 18 0.115D-04 0.227D-06 -494.99506523 1378.591437 0.09937 1.01280 0.58085 9 orth 19 0.290D-05 0.946D-07 -494.99506523 1378.591451 0.09939 1.01278 0.58084 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -494.995065227231 Nuclear energy 513.70613563 One-electron energy -1697.99692640 Two-electron energy 689.29572555 Virial quotient -1.00024008 !RHF STATE 1.1 Dipole moment 0.09938628 1.01278179 0.58084396 Dipole moment /Debye 0.25259818 2.57406595 1.47626140 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.665820 -20.656051 -20.620515 -20.619225 -11.307142 -11.296717 -11.247407 -11.236030 -11.221721 -1.560136 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.490118 -1.238214 -1.183875 -1.061663 -1.022838 -0.936519 -0.864790 -0.799952 -0.737990 -0.705211 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.699562 -0.674277 -0.656819 -0.640711 -0.594595 -0.582801 -0.573025 -0.561239 -0.553269 -0.535987 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.511931 -0.494413 -0.484715 -0.474757 -0.465940 -0.443722 -0.566092 0.172205 0.190701 HOMO 37.1 -0.566092 = -15.4042eV LUMO 38.1 0.172205 = 4.6859eV LUMO-HOMO 0.738298 = 20.0901eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.09 500 610 700 900 950 970 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 1.75 700 1000 520 2100 1001 2101 GEOM BASIS MCVARS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT CPU TIMES * 9.00 3.99 4.38 0.14 0.36 REAL TIME * 12.08 SEC DISK USED * 1.98 GB SF USED * 0.13 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING BASIS = VDZ-F12 Recomputing integrals since basis changed Using spherical harmonics Library entry H S cc-pVDZ-F12 selected for orbital group 1 Library entry H P cc-pVDZ-F12 selected for orbital group 1 Library entry C S cc-pVDZ-F12 selected for orbital group 2 Library entry C P cc-pVDZ-F12 selected for orbital group 2 Library entry C D cc-pVDZ-F12 selected for orbital group 2 Library entry O S cc-pVDZ-F12 selected for orbital group 12 Library entry O P cc-pVDZ-F12 selected for orbital group 12 Library entry O D cc-pVDZ-F12 selected for orbital group 12 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 H 1.00 0.805782156 4.338429348 3.147541386 2 C 6.00 1.848976879 3.944437603 1.416431715 3 H 1.00 1.038251045 5.072889968 -0.100674835 4 H 1.00 3.802459853 4.525126334 1.687447253 5 C 6.00 1.707272005 1.153212136 0.819068475 6 H 1.00 2.869041211 0.069123257 2.124069459 7 C 6.00 -0.980400861 0.062529507 0.847239434 8 H 1.00 -1.633068043 0.183744067 2.812299665 9 C 6.00 -2.843516452 1.401318884 -0.888789196 10 H 1.00 -2.163901324 1.259088834 -2.830611922 11 H 1.00 -2.848710299 3.401872622 -0.395737710 12 C 6.00 -5.520861366 0.361431512 -0.681500090 13 H 1.00 -6.209825258 0.486193149 1.258217910 14 H 1.00 -5.601832221 -1.610744896 -1.254944197 15 H 1.00 -6.804365659 1.436413041 -1.879328373 16 O 8.00 2.839778649 0.820488619 -1.660220361 17 O 8.00 3.779745010 -1.431096524 -1.972722354 18 O 8.00 -1.013982824 -2.494782797 0.074211753 19 O 8.00 0.509383810 -3.956061646 1.730726615 20 H 1.00 2.065568952 -4.030828247 0.771639530 Bond lengths in Bohr (Angstrom) 1-2 2.059180764 2-3 2.057253850 2-4 2.055904801 2-5 2.857947291 5-6 2.056206204 ( 1.089671529) ( 1.088651850) ( 1.087937965) ( 1.512360571) ( 1.088097460) 5- 7 2.900683995 5-16 2.745933241 7- 8 2.074157450 7- 9 2.877038773 7-18 2.671805713 ( 1.534975860) ( 1.453085289) ( 1.097596851) ( 1.522463348) ( 1.413858690) 9-10 2.062227341 9-11 2.060422773 9-12 2.879671909 12-13 2.062217891 12-14 2.055449880 ( 1.091283709) ( 1.090328772) ( 1.523856744) ( 1.091278708) ( 1.087697231) 12-15 2.058582317 16-17 2.459843473 18-19 2.683285908 19-20 1.829521872 ( 1.089354845) ( 1.301693104) ( 1.419933748) ( 0.968141278) Bond angles 1-2-3 108.38234578 1-2-4 108.45171426 1-2-5 109.72254068 2-5-6 110.74736188 2- 5- 7 114.27660269 2- 5-16 106.65527814 3- 2- 4 108.46533725 3- 2- 5 111.22547970 4- 2- 5 110.51919641 5- 7- 8 106.18774101 5- 7- 9 114.78380219 5- 7-18 111.63743674 5-16-17 112.53301751 6- 5- 7 108.60905361 6- 5-16 106.02909776 7- 5-16 110.20326672 7- 9-10 108.82453614 7- 9-11 108.00222043 7- 9-12 112.99229124 7-18-19 109.60281023 8- 7- 9 109.91974992 8- 7-18 109.03166618 9- 7-18 105.22872149 9-12-13 110.88394979 9-12-14 111.28615924 9-12-15 110.43999086 10- 9-11 107.04487709 10- 9-12 110.44294288 11- 9-12 109.33259963 13-12-14 107.89669088 13-12-15 107.90340793 14-12-15 108.30911251 18-19-20 100.45887819 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 490 NUMBER OF SYMMETRY AOS: 472 NUMBER OF CONTRACTIONS: 369 ( 369A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 47 ( 47A ) NUCLEAR REPULSION ENERGY 513.70613563 Eigenvalues of metric 1 0.323E-04 0.765E-04 0.103E-03 0.197E-03 0.235E-03 0.267E-03 0.329E-03 0.439E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 9030.599 MB (compressed) written to integral file ( 44.6%) Node minimum: 1204.552 MB, node maximum: 1344.012 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 332889396. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 11 SEGMENT LENGTH: 31995432 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 2532631071. AND WROTE 295169679. INTEGRALS IN 851 RECORDS. CPU TIME: 41.01 SEC, REAL TIME: 55.13 SEC SORT2 READ 2048944785. AND WROTE 2330089245. INTEGRALS IN 35616 RECORDS. CPU TIME: 4.42 SEC, REAL TIME: 6.90 SEC Node minimum: 332840636. Node maximum: 332899149. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 12.89 500 610 700 900 950 970 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 2.21 700 1000 520 2100 1001 2101 1002 GEOM BASIS MCVARS RHF BASIS RHF BASIS PROGRAMS * TOTAL INT RHF INT RHF INT CPU TIMES * 66.69 57.68 3.99 4.38 0.14 0.36 REAL TIME * 87.52 SEC DISK USED * 33.61 GB SF USED * 0.13 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 37+ 36- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.46E-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: 369 Previous basis size: 181 Previous occupation: 37 Previous closed-shells: 36 Previous core-orbitals: 9 Present occupation: 37 Present closed-shells: 36 Present core-orbitals: 9 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> = 0.999948 <11.1|11.1> = 0.999959 <12.1|12.1> = 0.999949 <13.1|13.1> = 0.999948 <14.1|14.1> = 0.999948 <15.1|15.1> = 0.999949 <16.1|16.1> = 0.999945 <17.1|17.1> = 0.999946 <18.1|18.1> = 0.999932 <19.1|19.1> = 0.999903 <20.1|20.1> = 0.999897 <21.1|21.1> = 0.999889 <22.1|22.1> = 0.999890 <23.1|23.1> = 0.999901 <24.1|24.1> = 0.999904 <25.1|25.1> = 0.999895 <26.1|26.1> = 0.999912 <27.1|27.1> = 0.999910 <28.1|28.1> = 0.999914 <29.1|29.1> = 0.999895 <30.1|30.1> = 0.999887 <31.1|31.1> = 0.999882 <32.1|32.1> = 0.999897 <33.1|33.1> = 0.999846 <34.1|34.1> = 0.999869 <35.1|35.1> = 0.999843 <36.1|36.1> = 0.999839 <37.1|37.1> = 0.999821 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 -495.07683999 1378.594323 0.09603 1.01459 0.58084 0 start 2 0.000D+00 0.300D-02 -495.12674142 1379.179528 0.06695 1.00685 0.54822 1 diag,B 3 0.823D-02 0.474D-03 -495.12994690 1378.821368 0.05954 1.01450 0.55017 2 diag,B 4 0.215D-02 0.104D-03 -495.13029206 1378.765530 0.05384 1.03123 0.55770 3 diag,B 5 0.547D-03 0.311D-04 -495.13032817 1378.698074 0.04982 1.03957 0.55961 4 diag,B 6 0.152D-03 0.107D-04 -495.13033201 1378.700486 0.04860 1.04331 0.56128 5 diag,B 7 0.547D-04 0.420D-05 -495.13033263 1378.699766 0.04777 1.04490 0.56112 6 diag,B 8 0.198D-04 0.195D-05 -495.13033282 1378.699979 0.04743 1.04552 0.56120 7 orth 9 0.819D-05 0.886D-06 -495.13033289 1378.700192 0.04733 1.04572 0.56113 8 diag,B 10 0.335D-05 0.650D-06 -495.13033302 1378.700105 0.04734 1.04569 0.56112 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -495.130333022672 Nuclear energy 513.70613563 One-electron energy -1698.18652109 Two-electron energy 689.35005244 Virial quotient -1.00099622 !RHF STATE 1.1 Dipole moment 0.04733833 1.04569217 0.56111908 Dipole moment /Debye 0.12031415 2.65771031 1.42612903 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.666646 -20.659412 -20.622875 -20.620744 -11.306551 -11.296944 -11.240750 -11.232469 -11.215771 -1.558120 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.490860 -1.239039 -1.183535 -1.061776 -1.022700 -0.936760 -0.865219 -0.801546 -0.741098 -0.707628 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.702280 -0.676616 -0.659629 -0.643908 -0.596570 -0.585764 -0.574988 -0.563424 -0.555325 -0.537793 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.514357 -0.496846 -0.487931 -0.477049 -0.469004 -0.446847 -0.568822 0.043162 0.052645 HOMO 37.1 -0.568822 = -15.4784eV LUMO 38.1 0.043162 = 1.1745eV LUMO-HOMO 0.611984 = 16.6529eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 12.89 500 610 700 900 950 970 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 6.07 700 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 * 105.16 38.46 57.68 3.99 4.38 0.14 0.36 REAL TIME * 128.53 SEC DISK USED * 33.77 GB SF USED * 0.55 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: 883 Basis set CC-PVDZ-F12/OPTRI generated. Number of basis functions: 836 Basis set AUG-CC-PVDZ/MP2FIT generated. Number of basis functions: 901 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.46D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 9 ( 9 ) Number of closed-shell orbitals: 27 ( 27 ) Number of active orbitals: 1 ( 1 ) Number of external orbitals: 332 ( 332 ) Memory could be reduced to 1732.38 Mwords without degradation in triples Number of N-1 electron functions: 55 Number of N-2 electron functions: 1485 Number of singly external CSFs: 18315 Number of doubly external CSFs: 124129746 Total number of CSFs: 124148061 Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Integral transformation finished. Total CPU: 224.87 sec, npass= 1 Memory used: 821.42 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= 1.49D-16, Step= 2.12D-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: 369 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 836 DF-basis CC-PVDZ/JKFIT loaded. Number of functions: 883 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 11.88 sec Construction of ABS: Pseudo-inverse stability 2.11E-10 Smallest eigenvalue of S 1.43E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 9.65E-08 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.43E-05 (threshold= 1.43E-05, 0 functions deleted, 836 kept) Construction of CABS: Pseudo-inverse stability 7.36E-10 Smallest eigenvalue of S 1.85E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.85E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.85E-06 (threshold= 1.85E-06, 0 functions deleted, 836 kept) CPU time for basis constructions 1.31 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 1.86 sec TOTAL ALPHA BETA Singles Contributions MO -0.004417827 -0.002197500 -0.002220327 Singles Contributions CABS -0.022189737 -0.011109711 -0.011080026 Pure DF-RHF relaxation -0.021892073 CPU time for singles 4.71 sec AO(A)-basis ORBITAL loaded. Number of functions: 369 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 836 DF-basis AUG-CC-PVDZ/MP2FIT loaded. Number of functions: 901 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 226.99 sec CPU time for F12 matrices 236.76 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 1.47394069 -1.99240422 -497.14462931 -2.0143E+00 4.72E-01 10.99 1 1 1 0 0 2 1.47395020 -1.99191757 -497.14414267 4.8664E-04 1.45E-04 61.04 0 0 0 1 1 3 1.47428167 -1.99232410 -497.14454920 -4.0653E-04 1.25E-06 126.78 0 0 0 2 2 4 1.47428884 -1.99232678 -497.14455188 -2.6778E-06 7.39E-09 199.07 0 0 0 3 3 5 1.47428970 -1.99232680 -497.14455189 -1.5693E-08 8.09E-11 280.19 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.47741275 -2.00247580 -497.15470089 -1.0149E-02 4.58E-04 347.61 1 1 1 1 1 7 1.47741054 -2.00247704 -497.15470213 -1.2425E-06 1.81E-08 424.96 1 1 1 2 2 8 1.47741092 -2.00247684 -497.15470194 1.9433E-07 4.90E-11 506.32 1 1 1 3 3 CPU time for iterative RMP2-F12 506.32 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.347681233 -0.303177037 -0.023528139 -0.020976057 RMP2-F12/3*C(FIX) -0.337531188 -0.295985777 -0.022000268 -0.019545144 RMP2-F12/3*C(DX) -0.342185992 -0.300507770 -0.022082878 -0.019595345 RMP2-F12/3*C(FIX,DX) -0.377856919 -0.334655156 -0.022983251 -0.020218511 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.650377783 -1.234224689 -0.211216122 -0.204936972 RMP2-F12/3C(FIX) -1.998059017 -1.537401726 -0.234744262 -0.225913029 RMP2-F12/3*C(FIX) -1.987908971 -1.530210466 -0.233216390 -0.224482116 RMP2-F12/3*C(DX) -1.992563775 -1.534732459 -0.233299000 -0.224532317 RMP2-F12/3*C(FIX,DX) -2.028234702 -1.568879846 -0.234199374 -0.225155483 Reference energy -495.130333022674 CABS relaxation correction to RHF -0.021892073293 New reference energy -495.152225095967 RMP2-F12 singles (MO) energy -0.004417826679 RMP2-F12 pair energy -1.998059016747 RMP2-F12 correlation energy -2.002476843427 RMP2-F12/3C(FIX) energy -497.154701939394 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.46921613 -1.64921542 -496.77954844 -1.64921542 -0.00527891 0.18D-04 0.19D-02 1 1 1329.22 2 1.47371360 -1.65487458 -496.78520760 -0.00565916 -0.00000625 0.55D-06 0.24D-05 2 2 1399.83 3 1.47380976 -1.65494032 -496.78527334 -0.00006574 -0.00000004 0.24D-07 0.97D-08 3 3 1502.84 4 1.47381061 -1.65494000 -496.78527302 0.00000032 0.00000000 0.71D-09 0.11D-09 4 4 1580.91 Norm of t1 vector: 0.03751955 S-energy: -0.00364992 T1 diagnostic: 0.00044254 Norm of t2 vector: 0.68731572 P-energy: -1.65129008 Alpha-Beta: -1.23582822 Alpha-Alpha: -0.21104123 Beta-Beta: -0.20442062 Spin contamination 0.00000000 Reference energy -495.152225095967 RHF-RMP2 correlation energy -1.654939998422 !RHF-RMP2 energy -496.807165094389 (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 1.46944999 -1.62672637 -496.75705940 -1.62672637 -0.04785575 0.10D-01 0.80D-02 1 1 3894.22 2 1.50888316 -1.66816668 -496.79849970 -0.04144030 -0.00485482 0.80D-03 0.13D-02 2 2 5645.33 3 1.53105492 -1.67845219 -496.80878521 -0.01028551 -0.00092727 0.70D-03 0.96D-04 3 3 7229.72 4 1.54461427 -1.68261609 -496.81294911 -0.00416390 -0.00030307 0.22D-03 0.33D-04 4 4 9289.64 5 1.55614521 -1.68418015 -496.81451317 -0.00156406 -0.00009768 0.87D-04 0.72D-05 5 5 12003.31 6 1.56520956 -1.68499099 -496.81532401 -0.00081084 -0.00001541 0.85D-05 0.26D-05 6 6 15064.83 7 1.56852888 -1.68528503 -496.81561805 -0.00029404 -0.00000231 0.14D-05 0.38D-06 6 1 17321.68 8 1.56888713 -1.68528369 -496.81561672 0.00000134 -0.00000049 0.23D-06 0.99D-07 6 3 19569.54 9 1.56920669 -1.68533040 -496.81566343 -0.00004671 -0.00000010 0.70D-07 0.13D-07 6 2 21150.62 10 1.56923017 -1.68532927 -496.81566229 0.00000114 -0.00000003 0.23D-07 0.31D-08 6 4 24888.18 11 1.56923686 -1.68532610 -496.81565912 0.00000317 -0.00000001 0.13D-07 0.99D-09 6 5 27489.60 12 1.56923360 -1.68532258 -496.81565561 0.00000351 -0.00000001 0.87D-08 0.42D-09 6 3 29273.45 13 1.56922237 -1.68532008 -496.81565310 0.00000250 -0.00000001 0.54D-08 0.29D-09 6 6 32486.00 14 1.56922812 -1.68532126 -496.81565428 -0.00000118 0.00000000 0.21D-08 0.19D-09 6 1 34901.30 Norm of t1 vector: 0.23242942 S-energy: -0.00433957 T1 diagnostic: 0.02167187 D1 diagnostic: 0.13549820 Norm of t2 vector: 0.71777760 P-energy: -1.68098169 Alpha-Beta: -1.30381706 Alpha-Alpha: -0.18989514 Beta-Beta: -0.18726949 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 12 1 1 -0.05017293 16 1 1 0.11908986 20 1 1 0.06677965 27 1 1 -0.06834329 Spin contamination 0.00000000 RESULTS ======= Reference energy -495.130333022674 CABS relaxation correction to RHF -0.021892073293 New reference energy -495.152225095967 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.004339572230 RCCSD-F12a pair energy -2.017255638543 RCCSD-F12a correlation energy -2.021595210772 Triples (T) contribution -0.068024433662 Total correlation energy -2.089619644434 RHF-RCCSD-F12a energy -497.173820306739 RHF-RCCSD[T]-F12a energy -497.245983809389 RHF-RCCSD-T-F12a energy -497.240861775986 !RHF-RCCSD(T)-F12a energy -497.241844740401 Program statistics: Available memory in ccsd: 1949993348 Min. memory needed in ccsd: 340246679 Max. memory used in ccsd: 501122984 Max. memory used in cckext: 413057100 (14 integral passes) Max. memory used in cckint: 821420023 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 12.90 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 960(1) T V H0 H01 AOSYM SMH MOLCAS OPER ABASIS 2 9 7.71 700 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 * 71182.11 71076.95 38.46 57.68 3.99 4.38 0.14 0.36 REAL TIME * 87501.59 SEC DISK USED * 144.32 GB SF USED * 109.17 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -497.24184474 -495.13033302 -494.99506523 -488.72890136 ********************************************************************************************************************************** Variable memory released