Primary working directories : /scratch/8072710 Secondary working directories : /scratch/8072710 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/23-hp/ss/r/avtz/f12/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/23-hp/ss/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 id : kiku Nodes nprocs node146.cluster 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 -0.3469714851 2.8040509861 -0.1129026044 C -1.0972110998 2.052764648 0.1272229127 H -1.1599363131 1.9485586739 1.2093563125 H -2.0598283268 2.4025587428 -0.2402071973 C -0.7747895984 0.7199000816 -0.5307765229 H -0.6181609941 0.8572925277 -1.6040037898 C 0.4765968743 0.0632922331 0.0631999421 H 0.3306672566 -0.1224050814 1.1277696541 C 1.7585094141 0.8372629516 -0.1854866719 H 1.623631229 1.8435299067 0.2100149887 H 1.9045133571 0.9393472533 -1.2635119684 C 2.9811970339 0.1957729207 0.45864135 H 3.1593424537 -0.8030650664 0.0638403724 H 2.8532332652 0.1131526521 1.5388309528 H 3.8707444703 0.7955856069 0.2719206766 O -1.8854144145 -0.1583261137 -0.5150097207 O -2.2097360353 -0.4825631041 0.8331335407 H -1.7419428805 -1.3253960433 0.9251923613 O 0.6655563211 -1.2387049723 -0.5575090527 O -0.0242885276 -2.1816728034 0.0123724642 } 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= 0.16 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/node146.cluster(x86_64) 64 bit mpp version DATE: 08-Nov-17 TIME: 09:52:20 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 1820000000 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 -0.655681082 5.298888422 -0.213355002 2 C 6.00 -2.073428487 3.879162997 0.240416463 3 H 1.00 -2.191961962 3.682242245 2.285352226 4 H 1.00 -3.892511415 4.540178039 -0.453925818 5 C 6.00 -1.464140150 1.360413996 -1.003022265 6 H 1.00 -1.168154984 1.620048092 -3.031127876 7 C 6.00 0.900637568 0.119604987 0.119430582 8 H 1.00 0.624870556 -0.231312081 2.131175786 9 C 6.00 3.323101192 1.582197679 -0.350519011 10 H 1.00 3.068218361 3.483766639 0.396870812 11 H 1.00 3.599008659 1.775109051 -2.387691584 12 C 6.00 5.633645938 0.369957204 0.866706544 13 H 1.00 5.970291993 -1.517573041 0.120640820 14 H 1.00 5.391829460 0.213827524 2.907969063 15 H 1.00 7.314646974 1.503438911 0.513855608 16 O 8.00 -3.562916888 -0.299192994 -0.973227327 17 O 8.00 -4.175795929 -0.911912108 1.574394223 18 H 1.00 -3.291794981 -2.504635538 1.748360182 19 O 8.00 1.257719172 -2.340813155 -1.053539425 20 O 8.00 -0.045898665 -4.122764107 0.023380569 Bond lengths in Bohr (Angstrom) 1-2 2.057069889 2-3 2.057812004 2-4 2.056238018 2-5 2.874277070 5-6 2.065969374 ( 1.088554503) ( 1.088947213) ( 1.088114296) ( 1.521001918) ( 1.093263907) 5- 7 2.896839838 5-16 2.675826395 7- 8 2.060657419 7- 9 2.868511812 7-19 2.749004064 ( 1.532941620) ( 1.415986343) ( 1.090452942) ( 1.517951075) ( 1.454710298) 9-10 2.059009790 9-11 2.064803095 9-12 2.879198159 12-13 2.057356327 12-14 2.061456853 ( 1.089581054) ( 1.092646739) ( 1.523606046) ( 1.088706079) ( 1.090875984) 12-15 2.057923479 16-17 2.690988851 17-18 1.829887908 19-20 2.456527088 ( 1.089006203) ( 1.424009969) ( 0.968334976) ( 1.299938148) Bond angles 1-2-3 108.96288302 1-2-4 108.26197188 1-2-5 111.30127791 2-5-6 110.17710980 2- 5- 7 112.38141321 2- 5-16 111.86508799 3- 2- 4 108.38300151 3- 2- 5 110.99307610 4- 2- 5 108.85378179 5- 7- 8 109.99723546 5- 7- 9 114.04881910 5- 7-19 108.90937095 5-16-17 109.29297903 6- 5- 7 108.49667665 6- 5-16 101.60984642 7- 5-16 111.73478330 7- 9-10 107.87148300 7- 9-11 108.79124900 7- 9-12 113.18935943 7-19-20 113.15718237 8- 7- 9 111.08706286 8- 7-19 106.35140140 9- 7-19 106.06640161 9-12-13 111.36348892 9-12-14 110.87782164 9-12-15 110.55615498 10- 9-11 106.76125782 10- 9-12 109.55567029 11- 9-12 110.43912037 13-12-14 107.98629640 13-12-15 108.02827823 14-12-15 107.89744544 16-17-18 100.26270938 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 512.75819062 Eigenvalues of metric 1 0.200E+00 0.211E+00 0.233E+00 0.256E+00 0.287E+00 0.342E+00 0.353E+00 0.356E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 7.340 MB (compressed) written to integral file ( 71.3%) Node minimum: 1.049 MB, node maximum: 1.049 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 1400946. AND WROTE 161875. INTEGRALS IN 1 RECORDS. CPU TIME: 0.04 SEC, REAL TIME: 0.07 SEC SORT2 READ 1127219. AND WROTE 1274406. INTEGRALS IN 28 RECORDS. CPU TIME: 0.00 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 * 0.47 0.35 REAL TIME * 1.50 SEC DISK USED * 33.69 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 -488.60982457 1382.643482 1.58214 1.70868 0.10171 0 start 2 0.000D+00 0.787D-02 -488.69808975 1381.840986 0.94542 1.00875 0.36648 1 diag,B 3 0.121D-01 0.268D-02 -488.71318250 1380.884270 0.84592 0.81622 0.30495 2 diag,B 4 0.411D-02 0.131D-02 -488.72152001 1380.504487 0.76220 0.66817 0.29655 3 diag,B 5 0.320D-02 0.833D-03 -488.72561931 1380.463346 0.75325 0.61936 0.29641 4 diag,B 6 0.204D-02 0.578D-03 -488.72874853 1380.400688 0.75419 0.58191 0.29470 5 diag,B 7 0.314D-02 0.139D-03 -488.72882484 1380.432666 0.74680 0.57829 0.30229 6 fixocc 8 0.339D-03 0.737D-04 -488.72884307 1380.416190 0.74929 0.57670 0.29911 7 diag,B 9 0.364D-03 0.316D-04 -488.72884668 1380.424254 0.74826 0.57696 0.30048 8 diag,B 10 0.113D-03 0.121D-04 -488.72884801 1380.424059 0.74814 0.57679 0.30051 9 orth 11 0.381D-04 0.107D-04 -488.72885024 1380.424354 0.74789 0.57663 0.30061 9 diag,B 12 0.658D-04 0.979D-05 -488.72885651 1380.424660 0.74791 0.57630 0.30027 9 diag,B 13 0.241D-03 0.709D-05 -488.72886035 1380.427232 0.74786 0.57617 0.30022 9 diag,B 14 0.298D-03 0.265D-05 -488.72886063 1380.427482 0.74787 0.57616 0.30012 9 diag,B 15 0.922D-04 0.906D-06 -488.72886064 1380.427426 0.74786 0.57614 0.30010 9 diag,B 16 0.113D-04 0.377D-06 -488.72886064 1380.427417 0.74784 0.57612 0.30009 9 diag,B 17 0.238D-05 0.143D-06 -488.72886064 1380.427404 0.74783 0.57612 0.30008 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -488.728860641127 Nuclear energy 512.75819062 One-electron energy -1691.70075316 Two-electron energy 690.21370190 Virial quotient -1.00913572 !RHF STATE 1.1 Dipole moment 0.74783391 0.57611731 0.30008443 Dipole moment /Debye 1.90067970 1.46424824 0.76268858 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.357019 -20.348508 -20.315072 -20.306557 -11.120115 -11.117273 -11.069503 -11.051597 -11.049852 -1.471420 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.408100 -1.160927 -1.104646 -1.008306 -0.977894 -0.888540 -0.810930 -0.762863 -0.647470 -0.628143 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.616609 -0.608613 -0.576530 -0.560387 -0.523303 -0.521873 -0.511904 -0.508289 -0.493525 -0.477436 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.464992 -0.450405 -0.421563 -0.363462 -0.354146 -0.345801 -0.466197 0.464465 0.486304 HOMO 37.1 -0.466197 = -12.6859eV LUMO 38.1 0.464465 = 12.6387eV LUMO-HOMO 0.930661 = 25.3246eV ********************************************************************************************************************************** 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 0.15 0.35 REAL TIME * 2.09 SEC DISK USED * 98.09 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 -0.655681082 5.298888422 -0.213355002 2 C 6.00 -2.073428487 3.879162997 0.240416463 3 H 1.00 -2.191961962 3.682242245 2.285352226 4 H 1.00 -3.892511415 4.540178039 -0.453925818 5 C 6.00 -1.464140150 1.360413996 -1.003022265 6 H 1.00 -1.168154984 1.620048092 -3.031127876 7 C 6.00 0.900637568 0.119604987 0.119430582 8 H 1.00 0.624870556 -0.231312081 2.131175786 9 C 6.00 3.323101192 1.582197679 -0.350519011 10 H 1.00 3.068218361 3.483766639 0.396870812 11 H 1.00 3.599008659 1.775109051 -2.387691584 12 C 6.00 5.633645938 0.369957204 0.866706544 13 H 1.00 5.970291993 -1.517573041 0.120640820 14 H 1.00 5.391829460 0.213827524 2.907969063 15 H 1.00 7.314646974 1.503438911 0.513855608 16 O 8.00 -3.562916888 -0.299192994 -0.973227327 17 O 8.00 -4.175795929 -0.911912108 1.574394223 18 H 1.00 -3.291794981 -2.504635538 1.748360182 19 O 8.00 1.257719172 -2.340813155 -1.053539425 20 O 8.00 -0.045898665 -4.122764107 0.023380569 Bond lengths in Bohr (Angstrom) 1-2 2.057069889 2-3 2.057812004 2-4 2.056238018 2-5 2.874277070 5-6 2.065969374 ( 1.088554503) ( 1.088947213) ( 1.088114296) ( 1.521001918) ( 1.093263907) 5- 7 2.896839838 5-16 2.675826395 7- 8 2.060657419 7- 9 2.868511812 7-19 2.749004064 ( 1.532941620) ( 1.415986343) ( 1.090452942) ( 1.517951075) ( 1.454710298) 9-10 2.059009790 9-11 2.064803095 9-12 2.879198159 12-13 2.057356327 12-14 2.061456853 ( 1.089581054) ( 1.092646739) ( 1.523606046) ( 1.088706079) ( 1.090875984) 12-15 2.057923479 16-17 2.690988851 17-18 1.829887908 19-20 2.456527088 ( 1.089006203) ( 1.424009969) ( 0.968334976) ( 1.299938148) Bond angles 1-2-3 108.96288302 1-2-4 108.26197188 1-2-5 111.30127791 2-5-6 110.17710980 2- 5- 7 112.38141321 2- 5-16 111.86508799 3- 2- 4 108.38300151 3- 2- 5 110.99307610 4- 2- 5 108.85378179 5- 7- 8 109.99723546 5- 7- 9 114.04881910 5- 7-19 108.90937095 5-16-17 109.29297903 6- 5- 7 108.49667665 6- 5-16 101.60984642 7- 5-16 111.73478330 7- 9-10 107.87148300 7- 9-11 108.79124900 7- 9-12 113.18935943 7-19-20 113.15718237 8- 7- 9 111.08706286 8- 7-19 106.35140140 9- 7-19 106.06640161 9-12-13 111.36348892 9-12-14 110.87782164 9-12-15 110.55615498 10- 9-11 106.76125782 10- 9-12 109.55567029 11- 9-12 110.43912037 13-12-14 107.98629640 13-12-15 108.02827823 14-12-15 107.89744544 16-17-18 100.26270938 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 512.75819062 Eigenvalues of metric 1 0.172E-02 0.277E-02 0.411E-02 0.646E-02 0.839E-02 0.103E-01 0.114E-01 0.128E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 468.189 MB (compressed) written to integral file ( 43.9%) Node minimum: 60.293 MB, node maximum: 71.827 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 133203371. AND WROTE 16765804. INTEGRALS IN 49 RECORDS. CPU TIME: 2.25 SEC, REAL TIME: 3.09 SEC SORT2 READ 117281479. AND WROTE 135655156. INTEGRALS IN 1785 RECORDS. CPU TIME: 0.28 SEC, REAL TIME: 0.46 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 * 5.10 4.47 0.15 0.35 REAL TIME * 8.41 SEC DISK USED * 1.92 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> = 0.999547 <11.1|11.1> = 0.999666 <12.1|12.1> = 0.999673 <13.1|13.1> = 0.999507 <14.1|14.1> = 0.999719 <15.1|15.1> = 0.999810 <16.1|16.1> = 0.999694 <17.1|17.1> = 0.999642 <18.1|18.1> = 0.999406 <19.1|19.1> = 0.998264 <20.1|20.1> = 0.998112 <21.1|21.1> = 0.998235 <22.1|22.1> = 0.998682 <23.1|23.1> = 0.997786 <24.1|24.1> = 0.998520 <25.1|25.1> = 0.998054 <26.1|26.1> = 0.998677 <27.1|27.1> = 0.998346 <28.1|28.1> = 0.998120 <29.1|29.1> = 0.998444 <30.1|30.1> = 0.997953 <31.1|31.1> = 0.998484 <32.1|32.1> = 0.998450 <33.1|33.1> = 0.997319 <34.1|34.1> = 0.995922 <35.1|35.1> = 0.995972 <36.1|36.1> = 0.996443 <37.1|37.1> = 0.994912 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 -494.37805402 1387.504425 0.74699 0.63655 0.33596 0 start 2 0.000D+00 0.126D-01 -494.93529942 1376.228902 0.65988 0.57669 0.24432 1 diag,B 3 0.204D-01 0.277D-02 -494.98322613 1377.050334 0.86615 0.72808 0.30300 2 diag,B 4 0.618D-02 0.973D-03 -494.99215861 1376.478281 0.90591 0.75774 0.31930 3 diag,B 5 0.231D-02 0.377D-03 -494.99421666 1376.513743 0.95166 0.80502 0.33160 4 diag,B 6 0.103D-02 0.140D-03 -494.99457984 1376.523176 0.97167 0.83087 0.33350 5 diag,B 7 0.490D-03 0.434D-04 -494.99461519 1376.529786 0.97412 0.83809 0.33595 6 diag,B 8 0.106D-03 0.207D-04 -494.99463021 1376.529830 0.97605 0.84311 0.33457 7 orth 9 0.550D-04 0.130D-04 -494.99463700 1376.533177 0.97637 0.84580 0.33486 8 diag,B 10 0.312D-04 0.738D-05 -494.99464053 1376.530375 0.97656 0.84748 0.33483 9 diag,B 11 0.260D-04 0.363D-05 -494.99464140 1376.529728 0.97656 0.84792 0.33486 9 diag,B 12 0.132D-04 0.219D-05 -494.99464170 1376.529397 0.97660 0.84793 0.33488 9 diag,B 13 0.565D-05 0.193D-05 -494.99464199 1376.529125 0.97662 0.84796 0.33486 9 diag,B 14 0.534D-05 0.180D-05 -494.99464254 1376.528969 0.97666 0.84800 0.33487 9 diag,B 15 0.110D-04 0.158D-05 -494.99464372 1376.528395 0.97670 0.84820 0.33492 9 diag,B 16 0.311D-04 0.103D-05 -494.99464428 1376.527842 0.97668 0.84834 0.33500 9 diag,B 17 0.285D-04 0.505D-06 -494.99464436 1376.527652 0.97662 0.84837 0.33505 9 diag,B 18 0.126D-04 0.206D-06 -494.99464437 1376.527555 0.97659 0.84835 0.33507 9 orth 19 0.316D-05 0.785D-07 -494.99464437 1376.527567 0.97659 0.84833 0.33507 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -494.994644365488 Nuclear energy 512.75819062 One-electron energy -1696.01661854 Two-electron energy 688.26378356 Virial quotient -1.00024737 !RHF STATE 1.1 Dipole moment 0.97658584 0.84833060 0.33507276 Dipole moment /Debye 2.48207105 2.15610009 0.85161422 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.666645 -20.656340 -20.619661 -20.616576 -11.306217 -11.299593 -11.249698 -11.233396 -11.232784 -1.561548 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.486840 -1.235228 -1.185548 -1.067519 -1.024281 -0.937952 -0.856439 -0.816006 -0.731430 -0.709701 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.694045 -0.680309 -0.668200 -0.623082 -0.601017 -0.583314 -0.575479 -0.564440 -0.545762 -0.536660 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.508560 -0.503560 -0.498880 -0.475160 -0.464988 -0.444776 -0.565791 0.175384 0.189088 HOMO 37.1 -0.565791 = -15.3960eV LUMO 38.1 0.175384 = 4.7724eV LUMO-HOMO 0.741175 = 20.1684eV ********************************************************************************************************************************** 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 * 9.29 4.19 4.47 0.15 0.35 REAL TIME * 13.28 SEC DISK USED * 1.96 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 -0.655681082 5.298888422 -0.213355002 2 C 6.00 -2.073428487 3.879162997 0.240416463 3 H 1.00 -2.191961962 3.682242245 2.285352226 4 H 1.00 -3.892511415 4.540178039 -0.453925818 5 C 6.00 -1.464140150 1.360413996 -1.003022265 6 H 1.00 -1.168154984 1.620048092 -3.031127876 7 C 6.00 0.900637568 0.119604987 0.119430582 8 H 1.00 0.624870556 -0.231312081 2.131175786 9 C 6.00 3.323101192 1.582197679 -0.350519011 10 H 1.00 3.068218361 3.483766639 0.396870812 11 H 1.00 3.599008659 1.775109051 -2.387691584 12 C 6.00 5.633645938 0.369957204 0.866706544 13 H 1.00 5.970291993 -1.517573041 0.120640820 14 H 1.00 5.391829460 0.213827524 2.907969063 15 H 1.00 7.314646974 1.503438911 0.513855608 16 O 8.00 -3.562916888 -0.299192994 -0.973227327 17 O 8.00 -4.175795929 -0.911912108 1.574394223 18 H 1.00 -3.291794981 -2.504635538 1.748360182 19 O 8.00 1.257719172 -2.340813155 -1.053539425 20 O 8.00 -0.045898665 -4.122764107 0.023380569 Bond lengths in Bohr (Angstrom) 1-2 2.057069889 2-3 2.057812004 2-4 2.056238018 2-5 2.874277070 5-6 2.065969374 ( 1.088554503) ( 1.088947213) ( 1.088114296) ( 1.521001918) ( 1.093263907) 5- 7 2.896839838 5-16 2.675826395 7- 8 2.060657419 7- 9 2.868511812 7-19 2.749004064 ( 1.532941620) ( 1.415986343) ( 1.090452942) ( 1.517951075) ( 1.454710298) 9-10 2.059009790 9-11 2.064803095 9-12 2.879198159 12-13 2.057356327 12-14 2.061456853 ( 1.089581054) ( 1.092646739) ( 1.523606046) ( 1.088706079) ( 1.090875984) 12-15 2.057923479 16-17 2.690988851 17-18 1.829887908 19-20 2.456527088 ( 1.089006203) ( 1.424009969) ( 0.968334976) ( 1.299938148) Bond angles 1-2-3 108.96288302 1-2-4 108.26197188 1-2-5 111.30127791 2-5-6 110.17710980 2- 5- 7 112.38141321 2- 5-16 111.86508799 3- 2- 4 108.38300151 3- 2- 5 110.99307610 4- 2- 5 108.85378179 5- 7- 8 109.99723546 5- 7- 9 114.04881910 5- 7-19 108.90937095 5-16-17 109.29297903 6- 5- 7 108.49667665 6- 5-16 101.60984642 7- 5-16 111.73478330 7- 9-10 107.87148300 7- 9-11 108.79124900 7- 9-12 113.18935943 7-19-20 113.15718237 8- 7- 9 111.08706286 8- 7-19 106.35140140 9- 7-19 106.06640161 9-12-13 111.36348892 9-12-14 110.87782164 9-12-15 110.55615498 10- 9-11 106.76125782 10- 9-12 109.55567029 11- 9-12 110.43912037 13-12-14 107.98629640 13-12-15 108.02827823 14-12-15 107.89744544 16-17-18 100.26270938 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 512.75819062 Eigenvalues of metric 1 0.346E-04 0.702E-04 0.956E-04 0.232E-03 0.240E-03 0.277E-03 0.322E-03 0.381E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 8950.383 MB (compressed) written to integral file ( 44.2%) Node minimum: 1192.231 MB, node maximum: 1337.721 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 2533621203. AND WROTE 291653740. INTEGRALS IN 840 RECORDS. CPU TIME: 43.83 SEC, REAL TIME: 56.33 SEC SORT2 READ 2033886899. AND WROTE 2330089245. INTEGRALS IN 34195 RECORDS. CPU TIME: 5.51 SEC, REAL TIME: 8.87 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 * 71.51 62.21 4.19 4.47 0.15 0.35 REAL TIME * 93.12 SEC DISK USED * 33.34 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> = 0.999949 <11.1|11.1> = 0.999959 <12.1|12.1> = 0.999951 <13.1|13.1> = 0.999947 <14.1|14.1> = 0.999951 <15.1|15.1> = 0.999949 <16.1|16.1> = 0.999947 <17.1|17.1> = 0.999945 <18.1|18.1> = 0.999938 <19.1|19.1> = 0.999902 <20.1|20.1> = 0.999896 <21.1|21.1> = 0.999891 <22.1|22.1> = 0.999899 <23.1|23.1> = 0.999894 <24.1|24.1> = 0.999909 <25.1|25.1> = 0.999898 <26.1|26.1> = 0.999905 <27.1|27.1> = 0.999893 <28.1|28.1> = 0.999917 <29.1|29.1> = 0.999905 <30.1|30.1> = 0.999886 <31.1|31.1> = 0.999895 <32.1|32.1> = 0.999895 <33.1|33.1> = 0.999870 <34.1|34.1> = 0.999853 <35.1|35.1> = 0.999829 <36.1|36.1> = 0.999837 <37.1|37.1> = 0.999824 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 -495.07630354 1376.529886 0.97660 0.85208 0.33380 0 start 2 0.000D+00 0.300D-02 -495.12606948 1377.148915 0.95742 0.84480 0.29443 1 diag,B 3 0.862D-02 0.473D-03 -495.12926821 1376.780768 0.96228 0.85079 0.29514 2 diag,B 4 0.216D-02 0.105D-03 -495.12961640 1376.727456 0.97540 0.86669 0.29469 3 diag,B 5 0.532D-03 0.315D-04 -495.12965376 1376.658091 0.98208 0.87481 0.29551 4 diag,B 6 0.155D-03 0.103D-04 -495.12965756 1376.659958 0.98533 0.87846 0.29639 5 diag,B 7 0.579D-04 0.382D-05 -495.12965809 1376.659232 0.98648 0.87963 0.29601 6 diag,B 8 0.188D-04 0.188D-05 -495.12965827 1376.659642 0.98693 0.88014 0.29608 7 orth 9 0.804D-05 0.955D-06 -495.12965837 1376.659824 0.98708 0.88028 0.29595 8 diag,B 10 0.309D-05 0.754D-06 -495.12965855 1376.659653 0.98707 0.88030 0.29594 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -495.129658552967 Nuclear energy 512.75819062 One-electron energy -1696.21767585 Two-electron energy 688.32982668 Virial quotient -1.00100458 !RHF STATE 1.1 Dipole moment 0.98706527 0.88030476 0.29594138 Dipole moment /Debye 2.50870536 2.23736496 0.75215870 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.667144 -20.659038 -20.622441 -20.618200 -11.305667 -11.299735 -11.245354 -11.226940 -11.226705 -1.559180 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.487718 -1.236158 -1.185023 -1.067000 -1.024112 -0.937915 -0.856673 -0.817021 -0.734213 -0.712458 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.696678 -0.682467 -0.671185 -0.625096 -0.603841 -0.585822 -0.577943 -0.565999 -0.547578 -0.538416 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.510422 -0.505287 -0.501279 -0.477947 -0.468311 -0.447938 -0.568131 0.043837 0.050116 HOMO 37.1 -0.568131 = -15.4596eV LUMO 38.1 0.043837 = 1.1929eV LUMO-HOMO 0.611968 = 16.6525eV ********************************************************************************************************************************** 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 * 136.34 64.84 62.21 4.19 4.47 0.15 0.35 REAL TIME * 164.27 SEC DISK USED * 33.49 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 ) 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: 334.14 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 13.91 sec Construction of ABS: Pseudo-inverse stability 1.64E-10 Smallest eigenvalue of S 1.91E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.29E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.91E-05 (threshold= 1.91E-05, 0 functions deleted, 836 kept) Construction of CABS: Pseudo-inverse stability 8.37E-10 Smallest eigenvalue of S 1.58E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.58E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.58E-06 (threshold= 1.58E-06, 0 functions deleted, 836 kept) CPU time for basis constructions 1.48 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 2.28 sec TOTAL ALPHA BETA Singles Contributions MO -0.004436256 -0.002205929 -0.002230327 Singles Contributions CABS -0.022153322 -0.011091605 -0.011061717 Pure DF-RHF relaxation -0.021856422 CPU time for singles 6.26 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 284.23 sec CPU time for F12 matrices 234.03 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 1.47422522 -1.99289778 -497.14441275 -2.0148E+00 4.72E-01 13.01 1 1 1 0 0 2 1.47430593 -1.99247769 -497.14399267 4.2009E-04 1.45E-04 71.20 0 0 0 1 1 3 1.47463839 -1.99288504 -497.14440002 -4.0735E-04 1.25E-06 143.50 0 0 0 2 2 4 1.47464596 -1.99288773 -497.14440271 -2.6891E-06 7.24E-09 225.16 0 0 0 3 3 5 1.47464682 -1.99288775 -497.14440272 -1.5432E-08 7.89E-11 316.79 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.47777430 -2.00305816 -497.15457314 -1.0170E-02 4.60E-04 395.88 1 1 1 1 1 7 1.47777211 -2.00305948 -497.15457446 -1.3186E-06 1.82E-08 472.42 1 1 1 2 2 8 1.47777250 -2.00305927 -497.15457425 2.1189E-07 4.89E-11 553.85 1 1 1 3 3 CPU time for iterative RMP2-F12 553.85 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.347790816 -0.303259214 -0.023544599 -0.020987004 RMP2-F12/3*C(FIX) -0.337619292 -0.296050407 -0.022014492 -0.019554393 RMP2-F12/3*C(DX) -0.342256466 -0.300555587 -0.022096949 -0.019603930 RMP2-F12/3*C(FIX,DX) -0.377920135 -0.334703417 -0.022993314 -0.020223404 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.650832198 -1.234512209 -0.211233169 -0.205086820 RMP2-F12/3C(FIX) -1.998623014 -1.537771422 -0.234777768 -0.226073824 RMP2-F12/3*C(FIX) -1.988451489 -1.530562615 -0.233247661 -0.224641213 RMP2-F12/3*C(DX) -1.993088664 -1.535067796 -0.233330118 -0.224690750 RMP2-F12/3*C(FIX,DX) -2.028752332 -1.569215625 -0.234226483 -0.225310225 Reference energy -495.129658552968 CABS relaxation correction to RHF -0.021856422216 New reference energy -495.151514975184 RMP2-F12 singles (MO) energy -0.004436256016 RMP2-F12 pair energy -1.998623013992 RMP2-F12 correlation energy -2.003059270008 RMP2-F12/3C(FIX) energy -497.154574245192 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.46955859 -1.64967464 -496.77933319 -1.64967464 -0.00528676 0.18D-04 0.19D-02 1 1 1569.00 2 1.47406747 -1.65534348 -496.78500204 -0.00566884 -0.00000639 0.57D-06 0.24D-05 2 2 1644.11 3 1.47416462 -1.65540975 -496.78506830 -0.00006627 -0.00000005 0.26D-07 0.98D-08 3 3 1730.46 4 1.47416535 -1.65540932 -496.78506787 0.00000043 0.00000000 0.74D-09 0.11D-09 4 4 1861.49 Norm of t1 vector: 0.03764488 S-energy: -0.00366587 T1 diagnostic: 0.00044483 Norm of t2 vector: 0.68756688 P-energy: -1.65174345 Alpha-Beta: -1.23611590 Alpha-Alpha: -0.21105907 Beta-Beta: -0.20456848 Spin contamination 0.00000000 Reference energy -495.151514975184 RHF-RMP2 correlation energy -1.655409318912 !RHF-RMP2 energy -496.806924294096 (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 1.46988208 -1.62722270 -496.75688125 -1.62722270 -0.04789681 0.10D-01 0.80D-02 1 1 4328.20 2 1.50934520 -1.66867811 -496.79833667 -0.04145542 -0.00485850 0.80D-03 0.13D-02 2 2 6881.62 3 1.53153456 -1.67898089 -496.80863944 -0.01030278 -0.00092737 0.69D-03 0.97D-04 3 3 9676.95 4 1.54517789 -1.68317090 -496.81282945 -0.00419001 -0.00030267 0.22D-03 0.33D-04 4 4 11923.15 5 1.55668525 -1.68472589 -496.81438444 -0.00155499 -0.00009763 0.86D-04 0.72D-05 5 5 13342.85 6 1.56571232 -1.68553748 -496.81519604 -0.00081159 -0.00001566 0.87D-05 0.26D-05 6 6 15002.34 7 1.56904628 -1.68583356 -496.81549212 -0.00029608 -0.00000244 0.15D-05 0.40D-06 6 1 18025.35 8 1.56940418 -1.68583180 -496.81549035 0.00000176 -0.00000058 0.34D-06 0.10D-06 6 3 20997.02 9 1.56973949 -1.68588059 -496.81553914 -0.00004879 -0.00000017 0.14D-06 0.16D-07 6 2 22850.93 10 1.56976681 -1.68588001 -496.81553856 0.00000058 -0.00000008 0.83D-07 0.53D-08 6 4 24719.14 11 1.56979458 -1.68587814 -496.81553669 0.00000187 -0.00000006 0.57D-07 0.29D-08 6 5 26919.82 12 1.56982161 -1.68587576 -496.81553431 0.00000238 -0.00000003 0.35D-07 0.20D-08 6 6 28405.88 13 1.56985560 -1.68587547 -496.81553402 0.00000030 -0.00000002 0.15D-07 0.15D-08 6 1 32238.07 14 1.56985998 -1.68587716 -496.81553571 -0.00000169 0.00000000 0.31D-08 0.48D-09 6 2 34400.35 15 1.56985555 -1.68587688 -496.81553544 0.00000027 0.00000000 0.49D-09 0.16D-09 6 3 36430.98 Norm of t1 vector: 0.23271729 S-energy: -0.00435013 T1 diagnostic: 0.02170047 D1 diagnostic: 0.13555105 Norm of t2 vector: 0.71812131 P-energy: -1.68152675 Alpha-Beta: -1.30417869 Alpha-Alpha: -0.18992781 Beta-Beta: -0.18742025 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 12 1 1 0.05982610 13 1 1 -0.05231616 15 1 1 0.07943795 16 1 1 -0.06405999 17 1 1 0.06048476 18 1 1 -0.05572879 20 1 1 0.07039254 27 1 1 -0.06367737 Spin contamination 0.00000000 For full I/O caching in triples, increase memory by 89.11 Mwords to 1909.39 Mwords. RESULTS ======= Reference energy -495.129658552969 CABS relaxation correction to RHF -0.021856422216 New reference energy -495.151514975184 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.004350128199 RCCSD-F12a pair energy -2.017886559888 RCCSD-F12a correlation energy -2.022236688087 Triples (T) contribution -0.068143463977 Total correlation energy -2.090380152064 RHF-RCCSD-F12a energy -497.173751663271 RHF-RCCSD[T]-F12a energy -497.246039196294 RHF-RCCSD-T-F12a energy -497.240913929765 !RHF-RCCSD(T)-F12a energy -497.241895127248 Program statistics: Available memory in ccsd: 1819993348 Min. memory needed in ccsd: 340246679 Max. memory used in ccsd: 501122984 Max. memory used in cckext: 413057100 (15 integral passes) Max. memory used in cckint: 821420023 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 12.91 500 610 700 900 950 970 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 * 77205.64 77069.28 64.84 62.21 4.19 4.47 0.15 0.35 REAL TIME * 95345.82 SEC DISK USED * 144.05 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 -497.24189513 -495.12965855 -494.99464437 -488.72886064 ********************************************************************************************************************************** Variable memory released