Primary working directories : /scratch/9488295 Secondary working directories : /scratch/9488295 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/methyl/2-ma/ts-14/avtz/f12/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/methyl/2-ma/ts-14/avtz/f12/ SHA1 : 2c68d29c09da70e1723824271fadde4bcd5f07a0 ARCHNAME : Linux/x86_64 FC : /users/software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/bin/intel64/ifort FCVERSION : 12.1.6 BLASLIB : -L/users/software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core /software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/compiler/lib/intel64/libimf.a /software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/compiler/lib/intel64/libirc.a id : kiku Nodes nprocs node118.steno.dcsc.ku.dk 3 Number of processes for MPI-2 version of Molpro: nprocs(total)= 4 nprocs(compute)= 3 nprocs(helper)= 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) Using customized tuning parameters: mindgm=20; mindgv=24; mindgc=8; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=sf geometry={angstrom C -1.8902056808 -1.172438259 -0.1910537287 H -2.2735387693 -1.1565272483 -1.2126348543 H -1.4172091314 -2.1364093191 -0.0075305805 H -2.7333481002 -1.0643733605 0.4915344874 C -0.8882635641 -0.0450861665 0.0121275422 C 0.36611129 -0.1870424788 -0.8662177478 H 0.2618502402 0.2774496532 -1.8484776489 H 0.5853153592 -1.2459421778 -1.0166410153 C 1.4596332949 0.4340983761 -0.0068336694 H 0.8468715633 0.2216957923 1.0690493151 H 1.496821138 1.5213594704 -0.0601722228 C 2.8135873298 -0.2146389551 0.0024348752 H 3.2807112774 -0.1242113862 -0.9836427416 H 3.480835892 0.2493521404 0.7278038969 H 2.7360888531 -1.2777910375 0.2317196795 C -1.5568097079 1.3154021234 -0.1780644221 H -0.8419044045 2.1247102497 -0.0274601235 H -1.9760138517 1.4075259086 -1.1815450357 H -2.3608940141 1.4386107723 0.5472042907 O -0.3716450139 -0.1557840978 1.3351907035 } basis=sto-3g rhf basis=vdz rhf basis=vdz-f12 rhf rccsd(t)-f12a,gem_beta=0.9 Variables initialized (766), CPU time= 0.01 sec Commands initialized (545), CPU time= 0.01 sec, 513 directives. Default parameters read. Elapsed time= 0.27 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University College Cardiff Consultants Limited, 2008 Version 2012.1 linked 21 Jun 2017 17:33:37 ********************************************************************************************************************************** LABEL * Linux-2.6.32-696.18.7.el6.x86_64/node118.steno.dcsc.ku.dk(x86_64) 64 bit mpp version DATE: 02-Apr-18 TIME: 11:47:20 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 2660000000 words, buffer space 230000 words SETTING BASIS = STO-3G Recomputing integrals since basis changed Using spherical harmonics Library entry C S STO-3G selected for orbital group 1 Library entry C P STO-3G selected for orbital group 1 Library entry H S STO-3G selected for orbital group 2 Library entry O S STO-3G selected for orbital group 11 Library entry O P STO-3G selected for orbital group 11 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 -3.571971069 -2.215587216 -0.361039224 2 H 1.00 -4.296365623 -2.185519763 -2.291547772 3 H 1.00 -2.678137129 -4.037228518 -0.014230735 4 H 1.00 -5.165279331 -2.011374153 0.928865565 5 C 6.00 -1.678574869 -0.085200507 0.022917733 6 C 6.00 0.691850072 -0.353459060 -1.636914314 7 H 1.00 0.494825241 0.524303860 -3.493116516 8 H 1.00 1.106085729 -2.354489492 -1.921173093 9 C 6.00 2.758307180 0.820327045 -0.012913764 10 H 1.00 1.600355323 0.418944332 2.020210427 11 H 1.00 2.828582019 2.874952747 -0.113709022 12 C 6.00 5.316909500 -0.405608842 0.004601247 13 H 1.00 6.199645831 -0.234725502 -1.858815393 14 H 1.00 6.577826544 0.471207256 1.375350043 15 H 1.00 5.170458604 -2.414675114 0.437886734 16 C 6.00 -2.941943987 2.485749766 -0.336492992 17 H 1.00 -1.590968753 4.015120481 -0.051892113 18 H 1.00 -3.734125012 2.659838490 -2.232796529 19 H 1.00 -4.461443112 2.718580369 1.034066247 20 O 8.00 -0.702307294 -0.294389280 2.523144763 Bond lengths in Bohr (Angstrom) 1-2 2.062162646 1-3 2.058541297 1-4 2.060142849 1-5 2.875920660 5-6 2.906186414 ( 1.091249473) ( 1.089333138) ( 1.090180643) ( 1.521871668) ( 1.537887615) 5-16 2.887050901 5-20 2.692209783 6- 7 2.062710146 6- 8 2.063132817 6- 9 2.878436483 ( 1.527761538) ( 1.424656059) ( 1.091539198) ( 1.091762866) ( 1.523202984) 9-10 2.373932298 9-11 2.058296628 9-12 2.837194285 10-20 2.462527750 12-13 2.068996404 ( 1.256230868) ( 1.089203665) ( 1.501378553) ( 1.303113562) ( 1.094865742) 12-14 2.058560303 12-15 2.060468748 16-17 2.060365629 16-18 2.062480247 16-19 2.059495159 ( 1.089343196) ( 1.090353101) ( 1.090298533) ( 1.091417541) ( 1.089837900) Bond angles 1- 5- 6 113.10161370 1- 5-16 110.78991492 1- 5-20 107.76826923 2- 1- 3 108.85339366 2-1-4 108.24174784 2-1-5 110.20938554 3-1-4 108.54491310 3-1-5 110.31372639 4-1-5 110.61910438 5-6-7 113.37639423 5-6-8 109.38928211 5-6-9 103.04329203 5-16-17 110.90880259 5-16-18 110.95924790 5-16-19 109.91884575 5-20-10 97.29085726 6- 5-16 111.59383957 6- 5-20 103.14765086 6- 9-10 93.67341919 6- 9-11 113.82478063 6- 9-12 118.33962080 7- 6- 8 107.93399605 7- 6- 9 113.75053394 8- 6- 9 109.21442099 9-10-20 132.84398751 9-12-13 110.09074253 9-12-14 111.86643717 9-12-15 111.00907775 10- 9-11 103.14236836 10- 9-12 111.19458110 11- 9-12 113.63047711 13-12-14 107.65004711 13-12-15 107.47245534 14-12-15 108.59174773 16- 5-20 110.08977718 17-16-18 108.43298867 17-16-19 107.93474872 18-16-19 108.59874044 NUCLEAR CHARGE: 57 NUMBER OF PRIMITIVE AOS: 144 NUMBER OF SYMMETRY AOS: 144 NUMBER OF CONTRACTIONS: 48 ( 48A ) NUMBER OF CORE ORBITALS: 7 ( 7A ) NUMBER OF VALENCE ORBITALS: 41 ( 41A ) NUCLEAR REPULSION ENERGY 331.78596850 Eigenvalues of metric 1 0.199E+00 0.210E+00 0.224E+00 0.228E+00 0.270E+00 0.306E+00 0.337E+00 0.355E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 4.719 MB (compressed) written to integral file ( 83.2%) Node minimum: 1.573 MB, node maximum: 1.573 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 231084. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 231084 RECORD LENGTH: 524288 Memory used in sort: 0.79 MW SORT1 READ 766751. AND WROTE 221106. INTEGRALS IN 1 RECORDS. CPU TIME: 0.03 SEC, REAL TIME: 0.05 SEC SORT2 READ 654143. AND WROTE 692076. INTEGRALS IN 18 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.02 SEC Node minimum: 230300. Node maximum: 231084. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.19 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER PROGRAMS * TOTAL INT CPU TIMES * 0.54 0.41 REAL TIME * 1.23 SEC DISK USED * 15.23 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 29+ 28- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.14E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 29 Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -305.62488580 880.783619 1.27358 0.38527 -1.78879 0 start 2 0.000D+00 0.984D-02 -305.75194339 875.939266 0.39494 0.06162 -0.54842 1 diag,B 3 0.180D-01 0.285D-02 -305.76756113 874.935500 0.30539 0.08443 -0.57582 2 diag,B 4 0.472D-02 0.148D-02 -305.77787487 874.601096 0.15342 0.06062 -0.52030 3 diag,B 5 0.346D-02 0.110D-02 -305.78633070 874.460798 0.01337 0.03932 -0.48698 4 diag,B 6 0.384D-02 0.776D-03 -305.79184486 874.320730 -0.16133 0.00643 -0.42397 5 diag,B 7 0.481D-02 0.305D-03 -305.79207497 874.310587 -0.18223 -0.00105 -0.39749 6 fixocc 8 0.907D-03 0.229D-03 -305.79239055 874.282070 -0.22110 -0.00506 -0.39391 7 diag,B 9 0.135D-02 0.127D-03 -305.79246751 874.292207 -0.22124 -0.00641 -0.38770 8 diag,B 10 0.500D-03 0.638D-04 -305.79250574 874.288563 -0.22923 -0.00798 -0.38497 9 orth 11 0.401D-03 0.235D-04 -305.79250995 874.287097 -0.22935 -0.00849 -0.38345 9 diag,B 12 0.127D-03 0.723D-05 -305.79251024 874.286894 -0.22969 -0.00853 -0.38319 9 diag,B 13 0.242D-04 0.503D-05 -305.79251042 874.287007 -0.22961 -0.00847 -0.38321 9 diag,B 14 0.148D-04 0.467D-05 -305.79251072 874.286828 -0.22970 -0.00842 -0.38324 9 diag,B 15 0.252D-04 0.448D-05 -305.79251208 874.286605 -0.22929 -0.00817 -0.38333 9 diag,B 16 0.131D-03 0.332D-05 -305.79251353 874.286177 -0.22833 -0.00766 -0.38356 9 diag,B 17 0.273D-03 0.919D-06 -305.79251360 874.286054 -0.22806 -0.00753 -0.38361 9 diag,B 18 0.647D-04 0.204D-06 -305.79251360 874.286042 -0.22803 -0.00752 -0.38361 9 diag,B 19 0.550D-05 0.572D-07 -305.79251360 874.286041 -0.22804 -0.00752 -0.38361 0 orth Final alpha occupancy: 29 Final beta occupancy: 28 !RHF STATE 1.1 Energy -305.792513598458 Nuclear energy 331.78596850 One-electron energy -1074.72150243 Two-electron energy 437.14302033 Virial quotient -1.00770661 !RHF STATE 1.1 Dipole moment -0.22803863 -0.00752388 -0.38360677 Dipole moment /Debye -0.57957843 -0.01912255 -0.97496729 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.273795 -11.100121 -11.044281 -11.040924 -11.037385 -11.031173 -11.015817 -1.273809 -1.022254 -0.990165 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.907328 -0.894350 -0.766111 -0.694002 -0.605691 -0.598747 -0.575438 -0.568313 -0.533016 -0.523059 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.503454 -0.494265 -0.472504 -0.463413 -0.442323 -0.411084 -0.373104 -0.354640 -0.414330 0.538682 31.1 0.586864 HOMO 29.1 -0.414330 = -11.2745eV LUMO 30.1 0.538682 = 14.6583eV LUMO-HOMO 0.953012 = 25.9328eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.19 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 4 0.69 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL RHF INT CPU TIMES * 0.69 0.16 0.41 REAL TIME * 1.67 SEC DISK USED * 58.03 MB SF USED * 0.01 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING BASIS = VDZ Recomputing integrals since basis changed Using spherical harmonics Library entry C S cc-pVDZ selected for orbital group 1 Library entry C P cc-pVDZ selected for orbital group 1 Library entry C D cc-pVDZ selected for orbital group 1 Library entry H S cc-pVDZ selected for orbital group 2 Library entry H P cc-pVDZ selected for orbital group 2 Library entry O S cc-pVDZ selected for orbital group 11 Library entry O P cc-pVDZ selected for orbital group 11 Library entry O D cc-pVDZ selected for orbital group 11 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 -3.571971069 -2.215587216 -0.361039224 2 H 1.00 -4.296365623 -2.185519763 -2.291547772 3 H 1.00 -2.678137129 -4.037228518 -0.014230735 4 H 1.00 -5.165279331 -2.011374153 0.928865565 5 C 6.00 -1.678574869 -0.085200507 0.022917733 6 C 6.00 0.691850072 -0.353459060 -1.636914314 7 H 1.00 0.494825241 0.524303860 -3.493116516 8 H 1.00 1.106085729 -2.354489492 -1.921173093 9 C 6.00 2.758307180 0.820327045 -0.012913764 10 H 1.00 1.600355323 0.418944332 2.020210427 11 H 1.00 2.828582019 2.874952747 -0.113709022 12 C 6.00 5.316909500 -0.405608842 0.004601247 13 H 1.00 6.199645831 -0.234725502 -1.858815393 14 H 1.00 6.577826544 0.471207256 1.375350043 15 H 1.00 5.170458604 -2.414675114 0.437886734 16 C 6.00 -2.941943987 2.485749766 -0.336492992 17 H 1.00 -1.590968753 4.015120481 -0.051892113 18 H 1.00 -3.734125012 2.659838490 -2.232796529 19 H 1.00 -4.461443112 2.718580369 1.034066247 20 O 8.00 -0.702307294 -0.294389280 2.523144763 Bond lengths in Bohr (Angstrom) 1-2 2.062162646 1-3 2.058541297 1-4 2.060142849 1-5 2.875920660 5-6 2.906186414 ( 1.091249473) ( 1.089333138) ( 1.090180643) ( 1.521871668) ( 1.537887615) 5-16 2.887050901 5-20 2.692209783 6- 7 2.062710146 6- 8 2.063132817 6- 9 2.878436483 ( 1.527761538) ( 1.424656059) ( 1.091539198) ( 1.091762866) ( 1.523202984) 9-10 2.373932298 9-11 2.058296628 9-12 2.837194285 10-20 2.462527750 12-13 2.068996404 ( 1.256230868) ( 1.089203665) ( 1.501378553) ( 1.303113562) ( 1.094865742) 12-14 2.058560303 12-15 2.060468748 16-17 2.060365629 16-18 2.062480247 16-19 2.059495159 ( 1.089343196) ( 1.090353101) ( 1.090298533) ( 1.091417541) ( 1.089837900) Bond angles 1- 5- 6 113.10161370 1- 5-16 110.78991492 1- 5-20 107.76826923 2- 1- 3 108.85339366 2-1-4 108.24174784 2-1-5 110.20938554 3-1-4 108.54491310 3-1-5 110.31372639 4-1-5 110.61910438 5-6-7 113.37639423 5-6-8 109.38928211 5-6-9 103.04329203 5-16-17 110.90880259 5-16-18 110.95924790 5-16-19 109.91884575 5-20-10 97.29085726 6- 5-16 111.59383957 6- 5-20 103.14765086 6- 9-10 93.67341919 6- 9-11 113.82478063 6- 9-12 118.33962080 7- 6- 8 107.93399605 7- 6- 9 113.75053394 8- 6- 9 109.21442099 9-10-20 132.84398751 9-12-13 110.09074253 9-12-14 111.86643717 9-12-15 111.00907775 10- 9-11 103.14236836 10- 9-12 111.19458110 11- 9-12 113.63047711 13-12-14 107.65004711 13-12-15 107.47245534 14-12-15 108.59174773 16- 5-20 110.08977718 17-16-18 108.43298867 17-16-19 107.93474872 18-16-19 108.59874044 NUCLEAR CHARGE: 57 NUMBER OF PRIMITIVE AOS: 280 NUMBER OF SYMMETRY AOS: 273 NUMBER OF CONTRACTIONS: 163 ( 163A ) NUMBER OF CORE ORBITALS: 7 ( 7A ) NUMBER OF VALENCE ORBITALS: 41 ( 41A ) NUCLEAR REPULSION ENERGY 331.78596850 Eigenvalues of metric 1 0.174E-02 0.298E-02 0.320E-02 0.494E-02 0.670E-02 0.877E-02 0.134E-01 0.155E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 339.476 MB (compressed) written to integral file ( 47.0%) Node minimum: 109.314 MB, node maximum: 116.130 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 29777220. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15995235 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 90252227. AND WROTE 27118050. INTEGRALS IN 78 RECORDS. CPU TIME: 1.48 SEC, REAL TIME: 1.93 SEC SORT2 READ 81300314. AND WROTE 89331661. INTEGRALS IN 1329 RECORDS. CPU TIME: 0.45 SEC, REAL TIME: 0.76 SEC Node minimum: 29772765. Node maximum: 29781676. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.11 500 610 700 900 950 970 1001 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 5 0.75 700 1000 520 2100 1001 GEOM BASIS MCVARS RHF BASIS PROGRAMS * TOTAL INT RHF INT CPU TIMES * 6.18 5.48 0.16 0.41 REAL TIME * 8.28 SEC DISK USED * 1.34 GB SF USED * 0.01 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 29+ 28- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.14E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 163 Previous basis size: 48 Previous occupation: 29 Previous closed-shells: 28 Previous core-orbitals: 7 Present occupation: 29 Present closed-shells: 28 Present core-orbitals: 7 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999840 < 2.1| 2.1> = 0.999829 < 3.1| 3.1> = 0.999829 < 4.1| 4.1> = 0.999829 < 5.1| 5.1> = 0.999829 < 6.1| 6.1> = 0.999829 < 7.1| 7.1> = 0.999829 < 8.1| 8.1> = 0.999749 < 9.1| 9.1> = 0.999863 <10.1|10.1> = 0.999875 <11.1|11.1> = 0.999864 <12.1|12.1> = 0.999847 <13.1|13.1> = 0.999785 <14.1|14.1> = 0.999531 <15.1|15.1> = 0.999297 <16.1|16.1> = 0.999286 <17.1|17.1> = 0.999400 <18.1|18.1> = 0.999205 <19.1|19.1> = 0.999571 <20.1|20.1> = 0.999441 <21.1|21.1> = 0.999356 <22.1|22.1> = 0.999566 <23.1|23.1> = 0.998982 <24.1|24.1> = 0.998756 <25.1|25.1> = 0.999020 <26.1|26.1> = 0.998913 <27.1|27.1> = 0.998742 <28.1|28.1> = 0.996873 <29.1|29.1> = 0.996289 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -309.22217092 876.855880 -0.22898 -0.00935 -0.40586 0 start 2 0.000D+00 0.103D-01 -309.52282157 872.249280 -0.23616 -0.02472 -0.32564 1 diag,B 3 0.197D-01 0.237D-02 -309.55097028 872.279929 -0.18887 0.02720 -0.58551 2 diag,B 4 0.611D-02 0.823D-03 -309.55510521 872.011097 -0.18072 0.02282 -0.56382 3 diag,B 5 0.186D-02 0.300D-03 -309.55627919 871.983644 -0.15435 0.03583 -0.61115 4 diag,B 6 0.876D-03 0.131D-03 -309.55665748 872.000522 -0.13202 0.04061 -0.62576 5 diag,B 7 0.436D-03 0.611D-04 -309.55680218 872.003287 -0.11340 0.04469 -0.63413 6 diag,B 8 0.153D-03 0.466D-04 -309.55693928 872.020868 -0.08819 0.04939 -0.64455 7 orth 9 0.188D-03 0.288D-04 -309.55701251 872.032755 -0.06013 0.05483 -0.65577 8 diag,B 10 0.199D-03 0.100D-04 -309.55701957 872.033645 -0.05089 0.05672 -0.65970 9 diag,B 11 0.749D-04 0.297D-05 -309.55701987 872.034303 -0.05062 0.05687 -0.65999 9 diag,B 12 0.873D-05 0.187D-05 -309.55702002 872.033743 -0.05069 0.05694 -0.66009 9 diag,B 13 0.501D-05 0.134D-05 -309.55702016 872.033704 -0.05104 0.05695 -0.66009 9 diag,B 14 0.542D-05 0.887D-06 -309.55702023 872.033579 -0.05113 0.05697 -0.66009 9 diag,B 15 0.397D-05 0.705D-06 -309.55702027 872.033570 -0.05109 0.05700 -0.66009 0 orth Final alpha occupancy: 29 Final beta occupancy: 28 !RHF STATE 1.1 Energy -309.557020274548 Nuclear energy 331.78596850 One-electron energy -1077.35977392 Two-electron energy 436.01678515 Virial quotient -1.00025270 !RHF STATE 1.1 Dipole moment -0.05109084 0.05700237 -0.66008734 Dipole moment /Debye -0.12985145 0.14487609 -1.67766479 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.580003 -11.285242 -11.230958 -11.226958 -11.223918 -11.221242 -11.219318 -1.340425 -1.071847 -1.035390 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.943839 -0.937222 -0.808843 -0.741483 -0.648954 -0.639752 -0.613814 -0.607711 -0.567367 -0.557319 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.542410 -0.526889 -0.521236 -0.511214 -0.490542 -0.464911 -0.438453 -0.430037 -0.471608 0.177946 31.1 0.199645 HOMO 29.1 -0.471608 = -12.8331eV LUMO 30.1 0.177946 = 4.8421eV LUMO-HOMO 0.649554 = 17.6753eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.11 500 610 700 900 950 970 1001 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 6 1.54 700 1000 520 2100 1001 2101 GEOM BASIS MCVARS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT CPU TIMES * 11.18 5.00 5.48 0.16 0.41 REAL TIME * 13.79 SEC DISK USED * 1.36 GB SF USED * 0.11 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING BASIS = VDZ-F12 Recomputing integrals since basis changed Using spherical harmonics Library entry C S cc-pVDZ-F12 selected for orbital group 1 Library entry C P cc-pVDZ-F12 selected for orbital group 1 Library entry C D cc-pVDZ-F12 selected for orbital group 1 Library entry H S cc-pVDZ-F12 selected for orbital group 2 Library entry H P cc-pVDZ-F12 selected for orbital group 2 Library entry O S cc-pVDZ-F12 selected for orbital group 11 Library entry O P cc-pVDZ-F12 selected for orbital group 11 Library entry O D cc-pVDZ-F12 selected for orbital group 11 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 -3.571971069 -2.215587216 -0.361039224 2 H 1.00 -4.296365623 -2.185519763 -2.291547772 3 H 1.00 -2.678137129 -4.037228518 -0.014230735 4 H 1.00 -5.165279331 -2.011374153 0.928865565 5 C 6.00 -1.678574869 -0.085200507 0.022917733 6 C 6.00 0.691850072 -0.353459060 -1.636914314 7 H 1.00 0.494825241 0.524303860 -3.493116516 8 H 1.00 1.106085729 -2.354489492 -1.921173093 9 C 6.00 2.758307180 0.820327045 -0.012913764 10 H 1.00 1.600355323 0.418944332 2.020210427 11 H 1.00 2.828582019 2.874952747 -0.113709022 12 C 6.00 5.316909500 -0.405608842 0.004601247 13 H 1.00 6.199645831 -0.234725502 -1.858815393 14 H 1.00 6.577826544 0.471207256 1.375350043 15 H 1.00 5.170458604 -2.414675114 0.437886734 16 C 6.00 -2.941943987 2.485749766 -0.336492992 17 H 1.00 -1.590968753 4.015120481 -0.051892113 18 H 1.00 -3.734125012 2.659838490 -2.232796529 19 H 1.00 -4.461443112 2.718580369 1.034066247 20 O 8.00 -0.702307294 -0.294389280 2.523144763 Bond lengths in Bohr (Angstrom) 1-2 2.062162646 1-3 2.058541297 1-4 2.060142849 1-5 2.875920660 5-6 2.906186414 ( 1.091249473) ( 1.089333138) ( 1.090180643) ( 1.521871668) ( 1.537887615) 5-16 2.887050901 5-20 2.692209783 6- 7 2.062710146 6- 8 2.063132817 6- 9 2.878436483 ( 1.527761538) ( 1.424656059) ( 1.091539198) ( 1.091762866) ( 1.523202984) 9-10 2.373932298 9-11 2.058296628 9-12 2.837194285 10-20 2.462527750 12-13 2.068996404 ( 1.256230868) ( 1.089203665) ( 1.501378553) ( 1.303113562) ( 1.094865742) 12-14 2.058560303 12-15 2.060468748 16-17 2.060365629 16-18 2.062480247 16-19 2.059495159 ( 1.089343196) ( 1.090353101) ( 1.090298533) ( 1.091417541) ( 1.089837900) Bond angles 1- 5- 6 113.10161370 1- 5-16 110.78991492 1- 5-20 107.76826923 2- 1- 3 108.85339366 2-1-4 108.24174784 2-1-5 110.20938554 3-1-4 108.54491310 3-1-5 110.31372639 4-1-5 110.61910438 5-6-7 113.37639423 5-6-8 109.38928211 5-6-9 103.04329203 5-16-17 110.90880259 5-16-18 110.95924790 5-16-19 109.91884575 5-20-10 97.29085726 6- 5-16 111.59383957 6- 5-20 103.14765086 6- 9-10 93.67341919 6- 9-11 113.82478063 6- 9-12 118.33962080 7- 6- 8 107.93399605 7- 6- 9 113.75053394 8- 6- 9 109.21442099 9-10-20 132.84398751 9-12-13 110.09074253 9-12-14 111.86643717 9-12-15 111.00907775 10- 9-11 103.14236836 10- 9-12 111.19458110 11- 9-12 113.63047711 13-12-14 107.65004711 13-12-15 107.47245534 14-12-15 108.59174773 16- 5-20 110.08977718 17-16-18 108.43298867 17-16-19 107.93474872 18-16-19 108.59874044 NUCLEAR CHARGE: 57 NUMBER OF PRIMITIVE AOS: 430 NUMBER OF SYMMETRY AOS: 416 NUMBER OF CONTRACTIONS: 327 ( 327A ) NUMBER OF CORE ORBITALS: 7 ( 7A ) NUMBER OF VALENCE ORBITALS: 41 ( 41A ) NUCLEAR REPULSION ENERGY 331.78596850 Eigenvalues of metric 1 0.358E-04 0.789E-04 0.114E-03 0.167E-03 0.215E-03 0.248E-03 0.355E-03 0.453E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 5992.088 MB (compressed) written to integral file ( 47.8%) Node minimum: 1965.294 MB, node maximum: 2048.655 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 479353878. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 15 SEGMENT LENGTH: 31997262 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 1566593954. AND WROTE 434570329. INTEGRALS IN 1252 RECORDS. CPU TIME: 24.26 SEC, REAL TIME: 32.62 SEC SORT2 READ 1305696025. AND WROTE 1438008006. INTEGRALS IN 22638 RECORDS. CPU TIME: 7.14 SEC, REAL TIME: 13.04 SEC Node minimum: 479318126. Node maximum: 479353878. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 17.07 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 7 1.91 700 1000 520 2100 1001 2101 1002 GEOM BASIS MCVARS RHF BASIS RHF BASIS PROGRAMS * TOTAL INT RHF INT RHF INT CPU TIMES * 62.98 51.80 5.00 5.48 0.16 0.41 REAL TIME * 81.96 SEC DISK USED * 21.63 GB SF USED * 0.11 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 29+ 28- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.14E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 327 Previous basis size: 163 Previous occupation: 29 Previous closed-shells: 28 Previous core-orbitals: 7 Present occupation: 29 Present closed-shells: 28 Present core-orbitals: 7 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999998 < 2.1| 2.1> = 0.999999 < 3.1| 3.1> = 0.999999 < 4.1| 4.1> = 0.999999 < 5.1| 5.1> = 0.999999 < 6.1| 6.1> = 0.999999 < 7.1| 7.1> = 0.999999 < 8.1| 8.1> = 0.999957 < 9.1| 9.1> = 0.999944 <10.1|10.1> = 0.999947 <11.1|11.1> = 0.999954 <12.1|12.1> = 0.999951 <13.1|13.1> = 0.999950 <14.1|14.1> = 0.999936 <15.1|15.1> = 0.999929 <16.1|16.1> = 0.999923 <17.1|17.1> = 0.999919 <18.1|18.1> = 0.999930 <19.1|19.1> = 0.999927 <20.1|20.1> = 0.999919 <21.1|21.1> = 0.999916 <22.1|22.1> = 0.999906 <23.1|23.1> = 0.999902 <24.1|24.1> = 0.999911 <25.1|25.1> = 0.999906 <26.1|26.1> = 0.999885 <27.1|27.1> = 0.999888 <28.1|28.1> = 0.999848 <29.1|29.1> = 0.999854 Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -309.60709681 872.033843 -0.05155 0.05716 -0.65963 0 start 2 0.000D+00 0.264D-02 -309.63441821 872.376413 -0.04703 0.06201 -0.65765 1 diag,B 3 0.900D-02 0.407D-03 -309.63599113 872.194146 -0.04571 0.06662 -0.67418 2 diag,B 4 0.223D-02 0.846D-04 -309.63616819 872.185953 -0.04426 0.07042 -0.69047 3 diag,B 5 0.573D-03 0.277D-04 -309.63619318 872.150706 -0.04266 0.07189 -0.69801 4 diag,B 6 0.174D-03 0.908D-05 -309.63619659 872.156093 -0.04100 0.07268 -0.70106 5 diag,B 7 0.644D-04 0.423D-05 -309.63619780 872.155920 -0.03950 0.07301 -0.70201 6 diag,B 8 0.273D-04 0.270D-05 -309.63619858 872.157047 -0.03793 0.07334 -0.70280 7 orth 9 0.814D-05 0.210D-05 -309.63619932 872.157970 -0.03579 0.07374 -0.70365 8 diag,B 10 0.101D-04 0.121D-05 -309.63619961 872.158456 -0.03399 0.07407 -0.70447 9 diag,B 11 0.828D-05 0.564D-06 -309.63619965 872.158611 -0.03332 0.07418 -0.70475 9 diag,B 12 0.318D-05 0.261D-06 -309.63619966 872.158643 -0.03332 0.07417 -0.70476 0 orth Final alpha occupancy: 29 Final beta occupancy: 28 !RHF STATE 1.1 Energy -309.636199662146 Nuclear energy 331.78596850 One-electron energy -1077.50148950 Two-electron energy 436.07932134 Virial quotient -1.00071847 !RHF STATE 1.1 Dipole moment -0.03332492 0.07416583 -0.70476465 Dipole moment /Debye -0.08469795 0.18849838 -1.79121574 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.581175 -11.286844 -11.229628 -11.223531 -11.217404 -11.215039 -11.213517 -1.340737 -1.071717 -1.035250 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.943491 -0.937213 -0.809392 -0.743069 -0.650533 -0.641321 -0.615231 -0.609117 -0.568879 -0.558815 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.544277 -0.528985 -0.523203 -0.512874 -0.492591 -0.467466 -0.440742 -0.432693 -0.473392 0.048034 31.1 0.052831 HOMO 29.1 -0.473392 = -12.8817eV LUMO 30.1 0.048034 = 1.3071eV LUMO-HOMO 0.521426 = 14.1887eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 17.07 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 8 4.95 700 1000 520 2100 1001 2101 1002 2102 GEOM BASIS MCVARS RHF BASIS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT RHF INT CPU TIMES * 140.68 77.70 51.80 5.00 5.48 0.16 0.41 REAL TIME * 166.61 SEC DISK USED * 21.68 GB SF USED * 0.43 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * CCSD (Restricted open-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Density fitting integral evaluation by F.R. Manby, 2003,2007, G. Knizia, 2010 Basis set CC-PVDZ/JKFIT generated. Number of basis functions: 789 Basis set CC-PVDZ-F12/OPTRI generated. Number of basis functions: 748 Basis set AUG-CC-PVDZ/MP2FIT generated. Number of basis functions: 803 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.14D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 7 ( 7 ) Number of closed-shell orbitals: 21 ( 21 ) Number of active orbitals: 1 ( 1 ) Number of external orbitals: 298 ( 298 ) Memory could be reduced to 982.81 Mwords without degradation in triples Number of N-1 electron functions: 43 Number of N-2 electron functions: 903 Number of singly external CSFs: 12857 Number of doubly external CSFs: 60950253 Total number of CSFs: 60963110 Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Integral transformation finished. Total CPU: 143.53 sec, npass= 1 Memory used: 449.21 MW Geminal basis: OPTFULL GEM_TYPE=SLATER BETA=0.9 NGEM=6 Optimizing Gaussian exponents for each gem_beta Geminal optimization for beta= 0.9000 Weight function: m=0, omega= 1.3652 Augmented Hessian optimization of geminal fit. Trust ratio= 0.40000 Convergence reached after 14 iterations. Final gradient= 4.51D-17, Step= 9.06D-08, Delta= 1.32D-09 Alpha: 0.16713 0.72638 2.57315 8.59263 32.33955 179.26007 Coeff: 0.29008 0.30523 0.17630 0.10448 0.06448 0.03994 WFN_F12=FIX,EG DECOUPLE_EXPL=F HYBRID=0 NOX=F SEMIINT_F12=T CORE_SINGLES=F AO(A)-basis ORBITAL loaded. Number of functions: 327 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 748 DF-basis CC-PVDZ/JKFIT loaded. Number of functions: 789 Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 THRSW= 1.00D-05 THROV= 1.00D-12 THRF12= 1.00D-08 CPU time for one-electron matrices 13.53 sec Construction of ABS: Pseudo-inverse stability 7.41E-11 Smallest eigenvalue of S 4.31E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 2.92E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 4.31E-05 (threshold= 4.31E-05, 0 functions deleted, 748 kept) Construction of CABS: Pseudo-inverse stability 4.89E-10 Smallest eigenvalue of S 2.25E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 2.25E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 2.25E-06 (threshold= 2.25E-06, 0 functions deleted, 748 kept) CPU time for basis constructions 1.14 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 1.51 sec TOTAL ALPHA BETA Singles Contributions MO -0.006132333 -0.003042904 -0.003089429 Singles Contributions CABS -0.013964446 -0.007326708 -0.006637738 Pure DF-RHF relaxation -0.013738963 CPU time for singles 4.62 sec AO(A)-basis ORBITAL loaded. Number of functions: 327 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 748 DF-basis AUG-CC-PVDZ/MP2FIT loaded. Number of functions: 803 Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 THRSW= 1.00D-05 THROV= 1.00D-12 THRF12= 1.00D-08 CPU time for transformed integrals 227.92 sec CPU time for F12 matrices 74.16 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 1.37538123 -1.41490450 -311.06484312 -1.4286E+00 3.71E-01 3.43 1 1 1 0 0 2 1.37582999 -1.41427279 -311.06421141 6.3171E-04 2.72E-04 16.34 0 0 0 1 1 3 1.37641477 -1.41491187 -311.06485049 -6.3908E-04 3.51E-06 32.80 0 0 0 2 2 4 1.37643699 -1.41491862 -311.06485725 -6.7558E-06 3.34E-08 52.51 0 0 0 3 3 5 1.37643978 -1.41491869 -311.06485731 -6.4346E-08 4.39E-10 75.37 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.37894814 -1.42282517 -311.07276379 -7.9065E-03 3.66E-04 91.41 1 1 1 1 1 7 1.37894497 -1.42282638 -311.07276501 -1.2124E-06 2.97E-08 111.06 1 1 1 2 2 8 1.37894548 -1.42282600 -311.07276462 3.8190E-07 8.84E-11 133.43 1 1 1 3 3 CPU time for iterative RMP2-F12 133.43 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.232103406 -0.205276827 -0.014616223 -0.012210356 RMP2-F12/3*C(FIX) -0.224196096 -0.199325461 -0.013574022 -0.011296612 RMP2-F12/3*C(DX) -0.225602954 -0.200669523 -0.013616670 -0.011316761 RMP2-F12/3*C(FIX,DX) -0.239681025 -0.215217979 -0.013467692 -0.010995354 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.184590259 -0.901151948 -0.146851746 -0.136586566 RMP2-F12/3C(FIX) -1.416693665 -1.106428775 -0.161467969 -0.148796921 RMP2-F12/3*C(FIX) -1.408786355 -1.100477409 -0.160425768 -0.147883178 RMP2-F12/3*C(DX) -1.410193213 -1.101821471 -0.160468415 -0.147903327 RMP2-F12/3*C(FIX,DX) -1.424271284 -1.116369926 -0.160319438 -0.147581920 Reference energy -309.636199662152 CABS relaxation correction to RHF -0.013738963215 New reference energy -309.649938625367 RMP2-F12 singles (MO) energy -0.006132332775 RMP2-F12 pair energy -1.416693665340 RMP2-F12 correlation energy -1.422825998114 RMP2-F12/3C(FIX) energy -311.072764623481 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.37116475 -1.18582753 -310.82202719 -1.18582753 -0.00460854 0.57D-04 0.18D-02 1 1 629.86 2 1.37553559 -1.19082244 -310.82702210 -0.00499491 -0.00001233 0.28D-05 0.45D-05 2 2 644.12 3 1.37567759 -1.19090407 -310.82710373 -0.00008163 -0.00000018 0.13D-06 0.37D-07 3 3 658.95 4 1.37568358 -1.19090554 -310.82710520 -0.00000146 -0.00000001 0.45D-08 0.66D-09 4 4 674.19 5 1.37568403 -1.19090560 -310.82710527 -0.00000007 0.00000000 0.82D-10 0.14D-10 5 5 689.77 Norm of t1 vector: 0.05147884 S-energy: -0.00501898 T1 diagnostic: 0.00093695 Norm of t2 vector: 0.61076506 P-energy: -1.18588662 Alpha-Beta: -0.90290273 Alpha-Alpha: -0.14683851 Beta-Beta: -0.13614539 Spin contamination 0.00000000 Reference energy -309.649938625365 RHF-RMP2 correlation energy -1.190905604512 !RHF-RMP2 energy -310.840844229877 (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 1.38676130 -1.19389407 -310.83009373 -1.19389407 -0.03572142 0.80D-02 0.69D-02 1 1 1402.78 2 1.42091284 -1.22651779 -310.86271745 -0.03262371 -0.00343720 0.61D-03 0.98D-03 2 2 2108.49 3 1.43822180 -1.23428693 -310.87048659 -0.00776914 -0.00063943 0.52D-03 0.73D-04 3 3 2814.54 4 1.44828448 -1.23715846 -310.87335812 -0.00287153 -0.00019806 0.17D-03 0.21D-04 4 4 3520.36 5 1.45644822 -1.23823125 -310.87443091 -0.00107279 -0.00006489 0.65D-04 0.56D-05 5 5 4233.55 6 1.46273671 -1.23873756 -310.87493722 -0.00050631 -0.00001384 0.11D-04 0.19D-05 6 6 4945.74 7 1.46578724 -1.23898184 -310.87518150 -0.00024428 -0.00000330 0.27D-05 0.43D-06 6 1 5654.67 8 1.46632599 -1.23898186 -310.87518153 -0.00000002 -0.00000110 0.93D-06 0.14D-06 6 3 6365.60 9 1.46688473 -1.23904222 -310.87524189 -0.00006036 -0.00000031 0.26D-06 0.38D-07 6 2 7076.66 10 1.46690520 -1.23903002 -310.87522968 0.00001220 -0.00000010 0.85D-07 0.13D-07 6 5 7885.24 11 1.46704599 -1.23903892 -310.87523858 -0.00000890 -0.00000004 0.37D-07 0.35D-08 6 4 8707.16 12 1.46705854 -1.23903636 -310.87523602 0.00000256 -0.00000002 0.24D-07 0.17D-08 6 6 9527.84 13 1.46707919 -1.23903585 -310.87523551 0.00000051 -0.00000001 0.13D-07 0.96D-09 6 1 10335.41 14 1.46704187 -1.23903228 -310.87523194 0.00000357 0.00000000 0.46D-08 0.47D-09 6 2 11139.22 15 1.46703089 -1.23903145 -310.87523112 0.00000082 0.00000000 0.15D-08 0.18D-09 6 3 11941.49 Norm of t1 vector: 0.20925611 S-energy: -0.00611897 T1 diagnostic: 0.02136900 D1 diagnostic: 0.11476278 Norm of t2 vector: 0.65057111 P-energy: -1.23291248 Alpha-Beta: -0.96995253 Alpha-Alpha: -0.13520937 Beta-Beta: -0.12775058 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 8 1 1 0.05984046 19 1 1 0.09283817 20 1 1 -0.08210997 21 1 1 0.05167659 Spin contamination 0.00000000 Memory could be reduced to 1071.38 Mwords without degradation in triples RESULTS ======= Reference energy -309.636199662151 CABS relaxation correction to RHF -0.013738963215 New reference energy -309.649938625365 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.006118971924 RCCSD-F12a pair energy -1.457232522687 RCCSD-F12a correlation energy -1.463351494611 Triples (T) contribution -0.050040745316 Total correlation energy -1.513392239927 RHF-RCCSD-F12a energy -311.113290119977 RHF-RCCSD[T]-F12a energy -311.165268247626 RHF-RCCSD-T-F12a energy -311.162757881090 !RHF-RCCSD(T)-F12a energy -311.163330865292 Program statistics: Available memory in ccsd: 2659995808 Min. memory needed in ccsd: 168031841 Max. memory used in ccsd: 246421662 Max. memory used in cckext: 197924963 (15 integral passes) Max. memory used in cckint: 449214363 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 17.07 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 960(1) T V H0 H01 AOSYM SMH MOLCAS OPER ABASIS 2 9 6.24 700 1000 520 2100 1001 2101 1002 2102 7360 GEOM BASIS MCVARS RHF BASIS RHF BASIS RHF F12ABS PROGRAMS * TOTAL F12A RHF INT RHF INT RHF INT CPU TIMES * 34124.07 33983.38 77.70 51.80 5.00 5.48 0.16 0.41 REAL TIME * 35917.30 SEC DISK USED * 44.89 GB SF USED * 55.84 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -311.16333087 -309.63619966 -309.55702027 -305.79251360 ********************************************************************************************************************************** Variable memory released