Primary working directories : /scratch/8204303 Secondary working directories : /scratch/8204303 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/methyl/23-hp/r/avtz/f12/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/methyl/23-hp/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 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 -0.5941872261 -0.4820499915 2.2911660522 C -0.8578072119 -1.2258270337 1.5414778871 H -0.176497852 -2.0708518115 1.6245394835 H -1.8675374633 -1.5794323127 1.7425394661 C -0.8021947726 -0.634891568 0.1397070864 C 0.5572301556 0.0302360924 -0.1675979257 H 0.5187527244 0.4638824431 -1.1667059126 C 1.7758291082 -0.8635553696 -0.0181156732 H 1.580155156 -1.8007170193 -0.5383329152 H 1.9041225897 -1.1099504138 1.0372175813 C 3.0459851194 -0.2248231661 -0.5656226372 H 3.2677379007 0.7114054005 -0.054998199 H 2.9477266189 -0.0127011771 -1.6311069613 H 3.8986246953 -0.8893825625 -0.4334739838 C -1.1307252131 -1.67898275 -0.9227118224 H -0.4587470996 -2.533436155 -0.8611866513 H -1.0722210413 -1.2535192698 -1.9226805776 H -2.1478659421 -2.0322004198 -0.7604439697 O -1.826786481 0.359994093 0.1812575757 O -1.9229614509 1.0258496032 -1.0712679239 H -1.376681688 1.8060690845 -0.8950532831 O 0.7780824474 1.142373868 0.7466338892 O 0.2294029264 2.2527094359 0.3521864146 } 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= 0.25 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: 25-Nov-17 TIME: 22:39:03 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 2080000000 words, buffer space 230000 words SETTING BASIS = STO-3G Recomputing integrals since basis changed Using spherical harmonics Library entry H S STO-3G selected for orbital group 1 Library entry C S STO-3G selected for orbital group 2 Library entry C P STO-3G selected for orbital group 2 Library entry O S STO-3G selected for orbital group 12 Library entry O P STO-3G selected for orbital group 12 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 H 1.00 -1.122851128 -0.910942466 4.329676360 2 C 6.00 -1.621020704 -2.316477378 2.912971044 3 H 1.00 -0.333532603 -3.913342782 3.069934713 4 H 1.00 -3.529134346 -2.984694514 3.292922364 5 C 6.00 -1.515928424 -1.199771187 0.264008132 6 C 6.00 1.053012386 0.057137934 -0.316714180 7 H 1.00 0.980300579 0.876610775 -2.204754651 8 C 6.00 3.355830671 -1.631883148 -0.034233661 9 H 1.00 2.986060490 -3.402862007 -1.017301777 10 H 1.00 3.598270215 -2.097502302 1.960057167 11 C 6.00 5.756077676 -0.424854212 -1.068871878 12 H 1.00 6.175129702 1.344361375 -0.103931534 13 H 1.00 5.570396020 -0.024001746 -3.082345448 14 H 1.00 7.367332963 -1.680689469 -0.819147114 15 C 6.00 -2.136760983 -3.172817577 -1.743672643 16 H 1.00 -0.866906382 -4.787500504 -1.627406919 17 H 1.00 -2.026204120 -2.368808120 -3.633339730 18 H 1.00 -4.058878398 -3.840302238 -1.437030841 19 O 8.00 -3.452126150 0.680290245 0.342527177 20 O 8.00 -3.633870503 1.938574802 -2.024402990 21 H 1.00 -2.601551360 3.412975944 -1.691405578 22 O 8.00 1.470362733 2.158773750 1.410933571 23 O 8.00 0.433508705 4.257003888 0.665535871 Bond lengths in Bohr (Angstrom) 1-2 2.056879984 2-3 2.057241435 2-4 2.057127807 2-5 2.876644159 5-6 2.918307014 ( 1.088454009) ( 1.088645281) ( 1.088585152) ( 1.522254527) ( 1.544301561) 5-15 2.882555674 5-19 2.699936640 6- 7 2.059494978 6- 8 2.869766456 6-22 2.752420965 ( 1.525382767) ( 1.428744935) ( 1.089837804) ( 1.518615003) ( 1.456518444) 8- 9 2.059009234 8-10 2.062225506 8-11 2.878989541 11-12 2.058358147 11-13 2.061367554 ( 1.089580760) ( 1.091282738) ( 1.523495650) ( 1.089236219) ( 1.090828729) 11-14 2.058064200 15-16 2.057486180 15-17 2.056573783 15-18 2.057692961 19-20 2.686758168 ( 1.089080669) ( 1.088774794) ( 1.088291975) ( 1.088884218) ( 1.421771188) 20-21 1.830417662 22-23 2.456268250 ( 0.968615310) ( 1.299801177) Bond angles 1-2-3 109.04368583 1-2-4 108.62695166 1-2-5 111.10837803 2-5-6 112.49471788 2- 5-15 111.57914323 2- 5-19 102.55266345 3- 2- 4 108.31659166 3- 2- 5 110.40911993 4- 2- 5 109.27278628 5- 6- 7 108.82763566 5- 6- 8 115.67708198 5- 6-22 109.72078257 5-15-16 111.40036123 5-15-17 111.14905136 5-15-18 108.62826029 5-19-20 110.42635976 6- 5-15 110.23052507 6- 5-19 109.70349855 6- 8- 9 108.36810538 6- 8-10 108.80900702 6- 8-11 112.76017919 6-22-23 113.43886449 7- 6- 8 110.65598325 7- 6-22 106.07892544 8- 6-22 105.42274044 8-11-12 111.19973517 8-11-13 110.94401254 8-11-14 110.68776724 9- 8-10 106.77602695 9- 8-11 109.80050990 10- 8-11 110.13206245 12-11-13 108.00466440 12-11-14 107.95173934 13-11-14 107.92074313 15- 5-19 110.02498426 16-15-17 108.99903615 16-15-18 108.27205919 17-15-18 108.29808497 19-20-21 100.30102829 NUCLEAR CHARGE: 81 NUMBER OF PRIMITIVE AOS: 189 NUMBER OF SYMMETRY AOS: 189 NUMBER OF CONTRACTIONS: 63 ( 63A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 53 ( 53A ) NUCLEAR REPULSION ENERGY 621.56584159 Eigenvalues of metric 1 0.198E+00 0.209E+00 0.223E+00 0.236E+00 0.263E+00 0.308E+00 0.341E+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 11.796 MB (compressed) written to integral file ( 66.4%) Node minimum: 1.573 MB, node maximum: 1.835 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 291312. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 291312 RECORD LENGTH: 524288 Memory used in sort: 0.85 MW SORT1 READ 2212272. AND WROTE 257781. INTEGRALS IN 1 RECORDS. CPU TIME: 0.07 SEC, REAL TIME: 0.12 SEC SORT2 READ 1815859. AND WROTE 2033136. INTEGRALS IN 49 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 SEC Node minimum: 289584. Node maximum: 291312. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 8.06 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER PROGRAMS * TOTAL INT CPU TIMES * 0.66 0.50 REAL TIME * 1.21 SEC DISK USED * 36.20 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 41+ 40- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.62E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 41 Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -527.19198996 1626.895453 1.46903 -1.79743 -0.26944 0 start 2 0.000D+00 0.700D-02 -527.28006237 1625.265392 0.88688 -1.02625 -0.36696 1 diag,B 3 0.108D-01 0.240D-02 -527.29539552 1624.141191 0.79113 -0.83261 -0.29094 2 diag,B 4 0.380D-02 0.113D-02 -527.30312023 1623.772068 0.72388 -0.68949 -0.27187 3 diag,B 5 0.274D-02 0.723D-03 -527.30716499 1623.734740 0.71985 -0.64086 -0.26419 4 diag,B 6 0.191D-02 0.492D-03 -527.31004045 1623.672746 0.72304 -0.60600 -0.25646 5 diag,B 7 0.272D-02 0.119D-03 -527.31012983 1623.704061 0.71822 -0.59996 -0.26141 6 fixocc 8 0.345D-03 0.526D-04 -527.31014203 1623.691445 0.72020 -0.59929 -0.25868 7 diag,B 9 0.273D-03 0.239D-04 -527.31014467 1623.699342 0.71934 -0.59930 -0.25994 8 diag,B 10 0.949D-04 0.105D-04 -527.31014587 1623.698479 0.71930 -0.59915 -0.25983 9 orth 11 0.351D-04 0.887D-05 -527.31014761 1623.698859 0.71906 -0.59898 -0.25994 9 diag,B 12 0.492D-04 0.810D-05 -527.31015260 1623.699311 0.71905 -0.59871 -0.25969 9 diag,B 13 0.177D-03 0.581D-05 -527.31015627 1623.701274 0.71908 -0.59862 -0.25956 9 diag,B 14 0.246D-03 0.239D-05 -527.31015666 1623.701760 0.71904 -0.59865 -0.25949 9 diag,B 15 0.967D-04 0.883D-06 -527.31015667 1623.701648 0.71902 -0.59863 -0.25945 9 diag,B 16 0.123D-04 0.340D-06 -527.31015668 1623.701636 0.71900 -0.59860 -0.25944 9 diag,B 17 0.256D-05 0.125D-06 -527.31015668 1623.701629 0.71900 -0.59860 -0.25944 0 orth Final alpha occupancy: 41 Final beta occupancy: 40 !RHF STATE 1.1 Energy -527.310156675984 Nuclear energy 621.56584159 One-electron energy -1960.72681278 Two-electron energy 811.85081451 Virial quotient -1.00905123 !RHF STATE 1.1 Dipole moment 0.71899593 -0.59860153 -0.25944367 Dipole moment /Debye 1.82738568 -1.52139367 -0.65939684 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.356048 -20.348807 -20.305881 -20.301747 -11.118386 -11.116061 -11.067754 -11.049563 -11.049544 -11.046851 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.470802 -1.403539 -1.163438 -1.102784 -1.010992 -0.989932 -0.915259 -0.884199 -0.806863 -0.720185 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.642681 -0.632663 -0.621915 -0.599023 -0.581608 -0.564849 -0.533854 -0.526306 -0.518039 -0.513939 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.501864 -0.493430 -0.480569 -0.470092 -0.461926 -0.445501 -0.412596 -0.358383 -0.350771 -0.340969 41.1 42.1 43.1 -0.465953 0.460549 0.486296 HOMO 41.1 -0.465953 = -12.6792eV LUMO 42.1 0.460549 = 12.5322eV LUMO-HOMO 0.926503 = 25.2114eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 8.06 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 4 0.79 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL RHF INT CPU TIMES * 0.87 0.21 0.50 REAL TIME * 1.69 SEC DISK USED * 102.61 MB SF USED * 0.02 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING BASIS = VDZ Recomputing integrals since basis changed Using spherical harmonics Library entry H S cc-pVDZ selected for orbital group 1 Library entry H P cc-pVDZ selected for orbital group 1 Library entry C S cc-pVDZ selected for orbital group 2 Library entry C P cc-pVDZ selected for orbital group 2 Library entry C D cc-pVDZ selected for orbital group 2 Library entry O S cc-pVDZ selected for orbital group 12 Library entry O P cc-pVDZ selected for orbital group 12 Library entry O D cc-pVDZ selected for orbital group 12 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 H 1.00 -1.122851128 -0.910942466 4.329676360 2 C 6.00 -1.621020704 -2.316477378 2.912971044 3 H 1.00 -0.333532603 -3.913342782 3.069934713 4 H 1.00 -3.529134346 -2.984694514 3.292922364 5 C 6.00 -1.515928424 -1.199771187 0.264008132 6 C 6.00 1.053012386 0.057137934 -0.316714180 7 H 1.00 0.980300579 0.876610775 -2.204754651 8 C 6.00 3.355830671 -1.631883148 -0.034233661 9 H 1.00 2.986060490 -3.402862007 -1.017301777 10 H 1.00 3.598270215 -2.097502302 1.960057167 11 C 6.00 5.756077676 -0.424854212 -1.068871878 12 H 1.00 6.175129702 1.344361375 -0.103931534 13 H 1.00 5.570396020 -0.024001746 -3.082345448 14 H 1.00 7.367332963 -1.680689469 -0.819147114 15 C 6.00 -2.136760983 -3.172817577 -1.743672643 16 H 1.00 -0.866906382 -4.787500504 -1.627406919 17 H 1.00 -2.026204120 -2.368808120 -3.633339730 18 H 1.00 -4.058878398 -3.840302238 -1.437030841 19 O 8.00 -3.452126150 0.680290245 0.342527177 20 O 8.00 -3.633870503 1.938574802 -2.024402990 21 H 1.00 -2.601551360 3.412975944 -1.691405578 22 O 8.00 1.470362733 2.158773750 1.410933571 23 O 8.00 0.433508705 4.257003888 0.665535871 Bond lengths in Bohr (Angstrom) 1-2 2.056879984 2-3 2.057241435 2-4 2.057127807 2-5 2.876644159 5-6 2.918307014 ( 1.088454009) ( 1.088645281) ( 1.088585152) ( 1.522254527) ( 1.544301561) 5-15 2.882555674 5-19 2.699936640 6- 7 2.059494978 6- 8 2.869766456 6-22 2.752420965 ( 1.525382767) ( 1.428744935) ( 1.089837804) ( 1.518615003) ( 1.456518444) 8- 9 2.059009234 8-10 2.062225506 8-11 2.878989541 11-12 2.058358147 11-13 2.061367554 ( 1.089580760) ( 1.091282738) ( 1.523495650) ( 1.089236219) ( 1.090828729) 11-14 2.058064200 15-16 2.057486180 15-17 2.056573783 15-18 2.057692961 19-20 2.686758168 ( 1.089080669) ( 1.088774794) ( 1.088291975) ( 1.088884218) ( 1.421771188) 20-21 1.830417662 22-23 2.456268250 ( 0.968615310) ( 1.299801177) Bond angles 1-2-3 109.04368583 1-2-4 108.62695166 1-2-5 111.10837803 2-5-6 112.49471788 2- 5-15 111.57914323 2- 5-19 102.55266345 3- 2- 4 108.31659166 3- 2- 5 110.40911993 4- 2- 5 109.27278628 5- 6- 7 108.82763566 5- 6- 8 115.67708198 5- 6-22 109.72078257 5-15-16 111.40036123 5-15-17 111.14905136 5-15-18 108.62826029 5-19-20 110.42635976 6- 5-15 110.23052507 6- 5-19 109.70349855 6- 8- 9 108.36810538 6- 8-10 108.80900702 6- 8-11 112.76017919 6-22-23 113.43886449 7- 6- 8 110.65598325 7- 6-22 106.07892544 8- 6-22 105.42274044 8-11-12 111.19973517 8-11-13 110.94401254 8-11-14 110.68776724 9- 8-10 106.77602695 9- 8-11 109.80050990 10- 8-11 110.13206245 12-11-13 108.00466440 12-11-14 107.95173934 13-11-14 107.92074313 15- 5-19 110.02498426 16-15-17 108.99903615 16-15-18 108.27205919 17-15-18 108.29808497 19-20-21 100.30102829 NUCLEAR CHARGE: 81 NUMBER OF PRIMITIVE AOS: 361 NUMBER OF SYMMETRY AOS: 351 NUMBER OF CONTRACTIONS: 205 ( 205A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 53 ( 53A ) NUCLEAR REPULSION ENERGY 621.56584159 Eigenvalues of metric 1 0.163E-02 0.255E-02 0.352E-02 0.364E-02 0.570E-02 0.764E-02 0.839E-02 0.110E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 757.858 MB (compressed) written to integral file ( 43.7%) Node minimum: 103.023 MB, node maximum: 112.198 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 31847452. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15991171 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 216435758. AND WROTE 27692039. INTEGRALS IN 80 RECORDS. CPU TIME: 4.08 SEC, REAL TIME: 5.13 SEC SORT2 READ 192677002. AND WROTE 222932170. INTEGRALS IN 2891 RECORDS. CPU TIME: 0.44 SEC, REAL TIME: 0.75 SEC Node minimum: 31838404. Node maximum: 31856503. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.49 500 610 700 900 950 970 1001 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 5 0.88 700 1000 520 2100 1001 GEOM BASIS MCVARS RHF BASIS PROGRAMS * TOTAL INT RHF INT CPU TIMES * 8.58 7.71 0.21 0.50 REAL TIME * 11.12 SEC DISK USED * 3.12 GB SF USED * 0.02 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 41+ 40- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.62E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 205 Previous basis size: 63 Previous occupation: 41 Previous closed-shells: 40 Previous core-orbitals: 10 Present occupation: 41 Present closed-shells: 40 Present core-orbitals: 10 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999840 < 2.1| 2.1> = 0.999839 < 3.1| 3.1> = 0.999840 < 4.1| 4.1> = 0.999840 < 5.1| 5.1> = 0.999830 < 6.1| 6.1> = 0.999829 < 7.1| 7.1> = 0.999829 < 8.1| 8.1> = 0.999829 < 9.1| 9.1> = 0.999829 <10.1|10.1> = 0.999829 <11.1|11.1> = 0.999554 <12.1|12.1> = 0.999677 <13.1|13.1> = 0.999678 <14.1|14.1> = 0.999513 <15.1|15.1> = 0.999725 <16.1|16.1> = 0.999820 <17.1|17.1> = 0.999863 <18.1|18.1> = 0.999697 <19.1|19.1> = 0.999639 <20.1|20.1> = 0.999168 <21.1|21.1> = 0.998198 <22.1|22.1> = 0.998548 <23.1|23.1> = 0.998438 <24.1|24.1> = 0.998772 <25.1|25.1> = 0.998286 <26.1|26.1> = 0.998491 <27.1|27.1> = 0.998464 <28.1|28.1> = 0.998733 <29.1|29.1> = 0.998751 <30.1|30.1> = 0.998443 <31.1|31.1> = 0.998037 <32.1|32.1> = 0.998548 <33.1|33.1> = 0.998373 <34.1|34.1> = 0.999111 <35.1|35.1> = 0.997960 <36.1|36.1> = 0.998325 <37.1|37.1> = 0.997560 <38.1|38.1> = 0.996023 <39.1|39.1> = 0.996029 <40.1|40.1> = 0.996610 <41.1|41.1> = 0.994916 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -533.38304654 1630.796192 0.71774 -0.65374 -0.30833 0 start 2 0.000D+00 0.115D-01 -533.97142574 1619.405020 0.61771 -0.59841 -0.21301 1 diag,B 3 0.191D-01 0.252D-02 -534.02194934 1620.003192 0.82227 -0.75429 -0.28798 2 diag,B 4 0.583D-02 0.876D-03 -534.03102744 1619.480439 0.85025 -0.77447 -0.29852 3 diag,B 5 0.215D-02 0.340D-03 -534.03311226 1619.475629 0.89156 -0.82047 -0.31326 4 diag,B 6 0.928D-03 0.129D-03 -534.03349482 1619.502707 0.90732 -0.84568 -0.31650 5 diag,B 7 0.447D-03 0.397D-04 -534.03353370 1619.506098 0.90935 -0.85325 -0.31928 6 diag,B 8 0.102D-03 0.186D-04 -534.03354879 1619.506101 0.91052 -0.85865 -0.31851 7 orth 9 0.499D-04 0.117D-04 -534.03355535 1619.510739 0.91054 -0.86115 -0.31926 8 diag,B 10 0.267D-04 0.685D-05 -534.03355920 1619.507134 0.91053 -0.86292 -0.31949 9 diag,B 11 0.239D-04 0.356D-05 -534.03356030 1619.506474 0.91049 -0.86344 -0.31967 9 diag,B 12 0.137D-04 0.211D-05 -534.03356067 1619.506093 0.91053 -0.86346 -0.31969 9 diag,B 13 0.572D-05 0.186D-05 -534.03356103 1619.505788 0.91055 -0.86349 -0.31968 9 diag,B 14 0.536D-05 0.173D-05 -534.03356166 1619.505671 0.91059 -0.86353 -0.31970 9 diag,B 15 0.103D-04 0.153D-05 -534.03356300 1619.505108 0.91061 -0.86370 -0.31976 9 diag,B 16 0.286D-04 0.101D-05 -534.03356370 1619.504486 0.91060 -0.86383 -0.31987 9 diag,B 17 0.288D-04 0.482D-06 -534.03356380 1619.504320 0.91055 -0.86383 -0.31992 9 diag,B 18 0.117D-04 0.201D-06 -534.03356380 1619.504217 0.91053 -0.86381 -0.31994 9 orth 19 0.310D-05 0.861D-07 -534.03356380 1619.504230 0.91052 -0.86379 -0.31994 0 orth Final alpha occupancy: 41 Final beta occupancy: 40 !RHF STATE 1.1 Energy -534.033563801467 Nuclear energy 621.56584159 One-electron energy -1965.35152053 Two-electron energy 809.75211514 Virial quotient -1.00028558 !RHF STATE 1.1 Dipole moment 0.91052340 -0.86378913 -0.31994344 Dipole moment /Debye 2.31416807 -2.19538917 -0.81316185 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.666729 -20.656335 -20.615459 -20.613742 -11.304137 -11.302194 -11.247569 -11.232849 -11.229735 -11.229048 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.561227 -1.483762 -1.236726 -1.184421 -1.071356 -1.037381 -0.954113 -0.934677 -0.851404 -0.780824 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.727724 -0.704152 -0.701457 -0.677496 -0.651847 -0.628697 -0.608479 -0.589005 -0.578786 -0.558774 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.552071 -0.545863 -0.536751 -0.521130 -0.505188 -0.501897 -0.487195 -0.472300 -0.459078 -0.439239 41.1 42.1 43.1 -0.565665 0.174477 0.192635 HOMO 41.1 -0.565665 = -15.3925eV LUMO 42.1 0.174477 = 4.7478eV LUMO-HOMO 0.740142 = 20.1403eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.49 500 610 700 900 950 970 1001 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 6 2.10 700 1000 520 2100 1001 2101 GEOM BASIS MCVARS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT CPU TIMES * 15.97 7.39 7.71 0.21 0.50 REAL TIME * 19.03 SEC DISK USED * 3.17 GB SF USED * 0.17 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING BASIS = VDZ-F12 Recomputing integrals since basis changed Using spherical harmonics Library entry H S cc-pVDZ-F12 selected for orbital group 1 Library entry H P cc-pVDZ-F12 selected for orbital group 1 Library entry C S cc-pVDZ-F12 selected for orbital group 2 Library entry C P cc-pVDZ-F12 selected for orbital group 2 Library entry C D cc-pVDZ-F12 selected for orbital group 2 Library entry O S cc-pVDZ-F12 selected for orbital group 12 Library entry O P cc-pVDZ-F12 selected for orbital group 12 Library entry O D cc-pVDZ-F12 selected for orbital group 12 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 H 1.00 -1.122851128 -0.910942466 4.329676360 2 C 6.00 -1.621020704 -2.316477378 2.912971044 3 H 1.00 -0.333532603 -3.913342782 3.069934713 4 H 1.00 -3.529134346 -2.984694514 3.292922364 5 C 6.00 -1.515928424 -1.199771187 0.264008132 6 C 6.00 1.053012386 0.057137934 -0.316714180 7 H 1.00 0.980300579 0.876610775 -2.204754651 8 C 6.00 3.355830671 -1.631883148 -0.034233661 9 H 1.00 2.986060490 -3.402862007 -1.017301777 10 H 1.00 3.598270215 -2.097502302 1.960057167 11 C 6.00 5.756077676 -0.424854212 -1.068871878 12 H 1.00 6.175129702 1.344361375 -0.103931534 13 H 1.00 5.570396020 -0.024001746 -3.082345448 14 H 1.00 7.367332963 -1.680689469 -0.819147114 15 C 6.00 -2.136760983 -3.172817577 -1.743672643 16 H 1.00 -0.866906382 -4.787500504 -1.627406919 17 H 1.00 -2.026204120 -2.368808120 -3.633339730 18 H 1.00 -4.058878398 -3.840302238 -1.437030841 19 O 8.00 -3.452126150 0.680290245 0.342527177 20 O 8.00 -3.633870503 1.938574802 -2.024402990 21 H 1.00 -2.601551360 3.412975944 -1.691405578 22 O 8.00 1.470362733 2.158773750 1.410933571 23 O 8.00 0.433508705 4.257003888 0.665535871 Bond lengths in Bohr (Angstrom) 1-2 2.056879984 2-3 2.057241435 2-4 2.057127807 2-5 2.876644159 5-6 2.918307014 ( 1.088454009) ( 1.088645281) ( 1.088585152) ( 1.522254527) ( 1.544301561) 5-15 2.882555674 5-19 2.699936640 6- 7 2.059494978 6- 8 2.869766456 6-22 2.752420965 ( 1.525382767) ( 1.428744935) ( 1.089837804) ( 1.518615003) ( 1.456518444) 8- 9 2.059009234 8-10 2.062225506 8-11 2.878989541 11-12 2.058358147 11-13 2.061367554 ( 1.089580760) ( 1.091282738) ( 1.523495650) ( 1.089236219) ( 1.090828729) 11-14 2.058064200 15-16 2.057486180 15-17 2.056573783 15-18 2.057692961 19-20 2.686758168 ( 1.089080669) ( 1.088774794) ( 1.088291975) ( 1.088884218) ( 1.421771188) 20-21 1.830417662 22-23 2.456268250 ( 0.968615310) ( 1.299801177) Bond angles 1-2-3 109.04368583 1-2-4 108.62695166 1-2-5 111.10837803 2-5-6 112.49471788 2- 5-15 111.57914323 2- 5-19 102.55266345 3- 2- 4 108.31659166 3- 2- 5 110.40911993 4- 2- 5 109.27278628 5- 6- 7 108.82763566 5- 6- 8 115.67708198 5- 6-22 109.72078257 5-15-16 111.40036123 5-15-17 111.14905136 5-15-18 108.62826029 5-19-20 110.42635976 6- 5-15 110.23052507 6- 5-19 109.70349855 6- 8- 9 108.36810538 6- 8-10 108.80900702 6- 8-11 112.76017919 6-22-23 113.43886449 7- 6- 8 110.65598325 7- 6-22 106.07892544 8- 6-22 105.42274044 8-11-12 111.19973517 8-11-13 110.94401254 8-11-14 110.68776724 9- 8-10 106.77602695 9- 8-11 109.80050990 10- 8-11 110.13206245 12-11-13 108.00466440 12-11-14 107.95173934 13-11-14 107.92074313 15- 5-19 110.02498426 16-15-17 108.99903615 16-15-18 108.27205919 17-15-18 108.29808497 19-20-21 100.30102829 NUCLEAR CHARGE: 81 NUMBER OF PRIMITIVE AOS: 553 NUMBER OF SYMMETRY AOS: 533 NUMBER OF CONTRACTIONS: 417 ( 417A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 53 ( 53A ) NUCLEAR REPULSION ENERGY 621.56584159 Eigenvalues of metric 1 0.197E-04 0.485E-04 0.685E-04 0.102E-03 0.154E-03 0.181E-03 0.192E-03 0.240E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 14296.809 MB (compressed) written to integral file ( 43.7%) Node minimum: 1942.487 MB, node maximum: 2139.357 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 542552325. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 17 SEGMENT LENGTH: 31995432 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 4086946391. AND WROTE 476158107. INTEGRALS IN 1371 RECORDS. CPU TIME: 73.90 SEC, REAL TIME: 93.23 SEC SORT2 READ 3314024146. AND WROTE 3797866281. INTEGRALS IN 54943 RECORDS. CPU TIME: 7.62 SEC, REAL TIME: 12.51 SEC Node minimum: 542514975. Node maximum: 542589678. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.32 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 7 2.68 700 1000 520 2100 1001 2101 1002 GEOM BASIS MCVARS RHF BASIS RHF BASIS PROGRAMS * TOTAL INT RHF INT RHF INT CPU TIMES * 118.56 102.59 7.39 7.71 0.21 0.50 REAL TIME * 147.88 SEC DISK USED * 53.97 GB SF USED * 0.17 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 41+ 40- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.62E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 417 Previous basis size: 205 Previous occupation: 41 Previous closed-shells: 40 Previous core-orbitals: 10 Present occupation: 41 Present closed-shells: 40 Present core-orbitals: 10 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999998 < 2.1| 2.1> = 0.999998 < 3.1| 3.1> = 0.999998 < 4.1| 4.1> = 0.999998 < 5.1| 5.1> = 0.999999 < 6.1| 6.1> = 0.999999 < 7.1| 7.1> = 0.999999 < 8.1| 8.1> = 0.999999 < 9.1| 9.1> = 0.999999 <10.1|10.1> = 0.999999 <11.1|11.1> = 0.999949 <12.1|12.1> = 0.999961 <13.1|13.1> = 0.999953 <14.1|14.1> = 0.999949 <15.1|15.1> = 0.999951 <16.1|16.1> = 0.999949 <17.1|17.1> = 0.999958 <18.1|18.1> = 0.999948 <19.1|19.1> = 0.999948 <20.1|20.1> = 0.999921 <21.1|21.1> = 0.999904 <22.1|22.1> = 0.999896 <23.1|23.1> = 0.999900 <24.1|24.1> = 0.999896 <25.1|25.1> = 0.999909 <26.1|26.1> = 0.999906 <27.1|27.1> = 0.999914 <28.1|28.1> = 0.999902 <29.1|29.1> = 0.999916 <30.1|30.1> = 0.999910 <31.1|31.1> = 0.999918 <32.1|32.1> = 0.999904 <33.1|33.1> = 0.999906 <34.1|34.1> = 0.999903 <35.1|35.1> = 0.999896 <36.1|36.1> = 0.999902 <37.1|37.1> = 0.999858 <38.1|38.1> = 0.999857 <39.1|39.1> = 0.999837 <40.1|40.1> = 0.999845 <41.1|41.1> = 0.999828 Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -534.12074012 1619.503962 0.90983 -0.86811 -0.31907 0 start 2 0.000D+00 0.278D-02 -534.17354514 1620.182339 0.88743 -0.86601 -0.28067 1 diag,B 3 0.961D-02 0.432D-03 -534.17675004 1619.776380 0.89369 -0.87280 -0.28107 2 diag,B 4 0.235D-02 0.922D-04 -534.17708096 1619.732028 0.90602 -0.89067 -0.28254 3 diag,B 5 0.599D-03 0.279D-04 -534.17711701 1619.658135 0.91218 -0.89941 -0.28264 4 diag,B 6 0.166D-03 0.954D-05 -534.17712087 1619.661241 0.91512 -0.90325 -0.28352 5 diag,B 7 0.614D-04 0.362D-05 -534.17712142 1619.660572 0.91618 -0.90473 -0.28301 6 diag,B 8 0.226D-04 0.170D-05 -534.17712159 1619.660835 0.91660 -0.90533 -0.28303 7 orth 9 0.973D-05 0.751D-06 -534.17712165 1619.661078 0.91673 -0.90552 -0.28292 8 diag,B 10 0.306D-05 0.530D-06 -534.17712176 1619.660956 0.91671 -0.90555 -0.28291 0 orth Final alpha occupancy: 41 Final beta occupancy: 40 !RHF STATE 1.1 Energy -534.177121757402 Nuclear energy 621.56584159 One-electron energy -1965.57344112 Two-electron energy 809.83047777 Virial quotient -1.00099043 !RHF STATE 1.1 Dipole moment 0.91671473 -0.90554668 -0.28291083 Dipole moment /Debye 2.32990383 -2.30151933 -0.71904050 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.666968 -20.658389 -20.618124 -20.614981 -11.304090 -11.303277 -11.243201 -11.226088 -11.223936 -11.223273 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.558661 -1.484573 -1.237502 -1.183782 -1.070983 -1.037270 -0.954396 -0.934588 -0.851532 -0.782354 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.730462 -0.706759 -0.703861 -0.679738 -0.654208 -0.631228 -0.611001 -0.591083 -0.580583 -0.560755 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.554339 -0.548503 -0.538378 -0.523506 -0.507109 -0.503362 -0.489832 -0.474822 -0.462492 -0.442344 41.1 42.1 43.1 -0.567765 0.041480 0.049114 HOMO 41.1 -0.567765 = -15.4497eV LUMO 42.1 0.041480 = 1.1287eV LUMO-HOMO 0.609245 = 16.5784eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.32 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 8 7.59 700 1000 520 2100 1001 2101 1002 2102 GEOM BASIS MCVARS RHF BASIS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT RHF INT CPU TIMES * 201.74 83.18 102.59 7.39 7.71 0.21 0.50 REAL TIME * 249.49 SEC DISK USED * 54.16 GB SF USED * 0.70 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * CCSD (Restricted open-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Density fitting integral evaluation by F.R. Manby, 2003,2007, G. Knizia, 2010 Basis set CC-PVDZ/JKFIT generated. Number of basis functions: 999 Basis set CC-PVDZ-F12/OPTRI generated. Number of basis functions: 946 Basis set AUG-CC-PVDZ/MP2FIT generated. Number of basis functions: 1019 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.62D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 10 ( 10 ) Number of closed-shell orbitals: 30 ( 30 ) Number of active orbitals: 1 ( 1 ) Number of external orbitals: 376 ( 376 ) For full I/O caching in triples, increase memory by 650.61 Mwords to 2730.89 Mwords. Number of N-1 electron functions: 61 Number of N-2 electron functions: 1830 Number of singly external CSFs: 22997 Number of doubly external CSFs: 195968370 Total number of CSFs: 195991367 Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Integral transformation finished. Total CPU: 649.94 sec, npass= 1 Memory used:1303.34 MW Geminal basis: OPTFULL GEM_TYPE=SLATER BETA=0.9 NGEM=6 Optimizing Gaussian exponents for each gem_beta Geminal optimization for beta= 0.9000 Weight function: m=0, omega= 1.3652 Augmented Hessian optimization of geminal fit. Trust ratio= 0.40000 Convergence reached after 14 iterations. Final gradient= 1.48D-16, Step= 1.93D-07, Delta= 1.32D-09 Alpha: 0.16713 0.72638 2.57315 8.59263 32.33955 179.26007 Coeff: 0.29008 0.30523 0.17630 0.10448 0.06448 0.03994 WFN_F12=FIX,EG DECOUPLE_EXPL=F HYBRID=0 NOX=F SEMIINT_F12=T CORE_SINGLES=F AO(A)-basis ORBITAL loaded. Number of functions: 417 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 946 DF-basis CC-PVDZ/JKFIT loaded. Number of functions: 999 Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 THRSW= 1.00D-05 THROV= 1.00D-12 THRF12= 1.00D-08 CPU time for one-electron matrices 20.46 sec Construction of ABS: Pseudo-inverse stability 2.38E-10 Smallest eigenvalue of S 1.01E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 6.72E-08 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.01E-05 (threshold= 1.01E-05, 0 functions deleted, 946 kept) Construction of CABS: Pseudo-inverse stability 7.12E-10 Smallest eigenvalue of S 1.45E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.45E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.45E-06 (threshold= 1.45E-06, 0 functions deleted, 946 kept) CPU time for basis constructions 3.27 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 3.65 sec TOTAL ALPHA BETA Singles Contributions MO -0.004443594 -0.002209441 -0.002234152 Singles Contributions CABS -0.023778850 -0.011900288 -0.011878562 Pure DF-RHF relaxation -0.023482633 CPU time for singles 13.32 sec AO(A)-basis ORBITAL loaded. Number of functions: 417 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 946 DF-basis AUG-CC-PVDZ/MP2FIT loaded. Number of functions: 1019 Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 THRSW= 1.00D-05 THROV= 1.00D-12 THRF12= 1.00D-08 CPU time for transformed integrals 517.80 sec CPU time for F12 matrices 414.42 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 1.52926733 -2.19021998 -536.39082437 -2.2137E+00 5.27E-01 17.99 1 1 1 0 0 2 1.52932467 -2.18975988 -536.39036427 4.6010E-04 1.47E-04 102.05 0 0 0 1 1 3 1.52966143 -2.19017215 -536.39077654 -4.1227E-04 1.26E-06 206.31 0 0 0 2 2 4 1.52966874 -2.19017486 -536.39077925 -2.7059E-06 7.37E-09 352.89 0 0 0 3 3 5 1.52966961 -2.19017487 -536.39077926 -1.5681E-08 7.99E-11 534.82 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.53323244 -2.20156600 -536.40217039 -1.1391E-02 5.11E-04 666.63 1 1 1 1 1 7 1.53323038 -2.20156731 -536.40217170 -1.3108E-06 1.81E-08 811.44 1 1 1 2 2 8 1.53323078 -2.20156711 -536.40217150 2.0279E-07 4.84E-11 956.79 1 1 1 3 3 CPU time for iterative RMP2-F12 956.79 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.377513669 -0.329670678 -0.025199998 -0.022642993 RMP2-F12/3*C(FIX) -0.366121435 -0.321534686 -0.023522582 -0.021064166 RMP2-F12/3*C(DX) -0.370866978 -0.326141833 -0.023608237 -0.021116907 RMP2-F12/3*C(FIX,DX) -0.407927609 -0.361804651 -0.024445998 -0.021676960 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.819609845 -1.362155071 -0.231788355 -0.225666418 RMP2-F12/3C(FIX) -2.197123514 -1.691825750 -0.256988353 -0.248309411 RMP2-F12/3*C(FIX) -2.185731280 -1.683689758 -0.255310937 -0.246730585 RMP2-F12/3*C(DX) -2.190476823 -1.688296905 -0.255396593 -0.246783326 RMP2-F12/3*C(FIX,DX) -2.227537454 -1.723959722 -0.256234353 -0.247343378 Reference energy -534.177121757407 CABS relaxation correction to RHF -0.023482633266 New reference energy -534.200604390673 RMP2-F12 singles (MO) energy -0.004443593646 RMP2-F12 pair energy -2.197123514386 RMP2-F12 correlation energy -2.201567108032 RMP2-F12/3C(FIX) energy -536.402171498704 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.52399475 -1.81782730 -535.99494906 -1.81782730 -0.00594589 0.18D-04 0.22D-02 1 1 2779.68 2 1.52909000 -1.82420384 -536.00132560 -0.00637654 -0.00000670 0.55D-06 0.26D-05 2 2 2979.36 3 1.52919561 -1.82427579 -536.00139755 -0.00007195 -0.00000005 0.25D-07 0.10D-07 3 3 3208.03 4 1.52919643 -1.82427540 -536.00139716 0.00000039 0.00000000 0.74D-09 0.11D-09 4 4 3427.45 Norm of t1 vector: 0.03770198 S-energy: -0.00367131 T1 diagnostic: 0.00042333 Norm of t2 vector: 0.72648124 P-energy: -1.82060409 Alpha-Beta: -1.36390361 Alpha-Alpha: -0.23158529 Beta-Beta: -0.22511520 Spin contamination 0.00000000 Reference energy -534.200604390673 RHF-RMP2 correlation energy -1.824275400164 !RHF-RMP2 energy -536.024879790837 (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 1.52544596 -1.79562453 -535.97274629 -1.79562453 -0.05276945 0.11D-01 0.90D-02 0 0 7133.94 2 1.56757750 -1.84004187 -536.01716363 -0.04441734 -0.00545524 0.91D-03 0.15D-02 1 1 11869.20 3 1.59015094 -1.85049099 -536.02761275 -0.01044912 -0.00119729 0.86D-03 0.13D-03 2 2 15989.62 4 1.60558480 -1.85717839 -536.03430014 -0.00668740 -0.00034170 0.25D-03 0.38D-04 3 3 20903.83 5 1.61811214 -1.85874677 -536.03586852 -0.00156838 -0.00010152 0.91D-04 0.74D-05 4 4 24554.98 6 1.62651062 -1.85943539 -536.03655715 -0.00068863 -0.00002146 0.12D-04 0.35D-05 5 5 27637.25 7 1.63080962 -1.85988502 -536.03700677 -0.00044962 -0.00000260 0.16D-05 0.42D-06 6 6 31872.49 8 1.63122262 -1.85988775 -536.03700951 -0.00000274 -0.00000058 0.32D-06 0.11D-06 6 2 35094.08 9 1.63152765 -1.85992706 -536.03704881 -0.00003930 -0.00000017 0.14D-06 0.18D-07 6 1 38311.56 10 1.63150845 -1.85992167 -536.03704343 0.00000538 -0.00000007 0.65D-07 0.55D-08 6 4 43278.63 11 1.63157676 -1.85992602 -536.03704777 -0.00000434 -0.00000004 0.42D-07 0.22D-08 6 3 46355.82 12 1.63159953 -1.85992551 -536.03704727 0.00000050 -0.00000003 0.28D-07 0.14D-08 6 5 50886.41 13 1.63162809 -1.85992636 -536.03704812 -0.00000085 -0.00000002 0.15D-07 0.11D-08 6 6 54717.83 14 1.63161692 -1.85992403 -536.03704579 0.00000233 0.00000000 0.38D-08 0.54D-09 6 1 59659.18 15 1.63160385 -1.85992236 -536.03704412 0.00000167 0.00000000 0.59D-09 0.18D-09 6 2 63659.11 16 1.63160031 -1.85992222 -536.03704397 0.00000014 0.00000000 0.25D-09 0.56D-10 6 3 67263.54 Norm of t1 vector: 0.23590089 S-energy: -0.00435367 T1 diagnostic: 0.02089934 D1 diagnostic: 0.13564824 Norm of t2 vector: 0.75891441 P-energy: -1.85556854 Alpha-Beta: -1.44034491 Alpha-Alpha: -0.20885400 Beta-Beta: -0.20636963 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 13 1 1 0.05818513 16 1 1 0.07584727 18 1 1 -0.11776258 30 1 1 -0.06410170 Spin contamination 0.00000000 For full I/O caching in triples, increase memory by 928.01 Mwords to 3008.29 Mwords. RESULTS ======= Reference energy -534.177121757407 CABS relaxation correction to RHF -0.023482633266 New reference energy -534.200604390673 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.004353673611 RCCSD-F12a pair energy -2.220552633011 RCCSD-F12a correlation energy -2.224906306622 Triples (T) contribution -0.075848504689 Total correlation energy -2.300754811311 RHF-RCCSD-F12a energy -536.425510697295 RHF-RCCSD[T]-F12a energy -536.505745944452 RHF-RCCSD-T-F12a energy -536.500295823679 !RHF-RCCSD(T)-F12a energy -536.501359201984 Program statistics: Available memory in ccsd: 2079991902 Min. memory needed in ccsd: 535644263 Max. memory used in ccsd: 790373148 Max. memory used in cckext: 648771869 (16 integral passes) Max. memory used in cckint: 1303342140 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 14.35 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 960(1) T V H0 H01 AOSYM SMH MOLCAS OPER ABASIS 2 9 9.69 700 1000 520 2100 1001 2101 1002 2102 7360 GEOM BASIS MCVARS RHF BASIS RHF BASIS RHF F12ABS PROGRAMS * TOTAL F12A RHF INT RHF INT RHF INT CPU TIMES * 152478.65 152276.91 83.18 102.59 7.39 7.71 0.21 0.50 REAL TIME * 198183.80 SEC DISK USED * 228.81 GB SF USED * 172.11 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -536.50135920 -534.17712176 -534.03356380 -527.31015668 ********************************************************************************************************************************** Variable memory released