Primary working directories : /scratch/9114438 Secondary working directories : /scratch/9114438 Wavefunction directory : /groups/kemi/otkjaer/research/sar/c5t/oh/r/avtz/f12/ Main file repository : /groups/kemi/otkjaer/research/sar/c5t/oh/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 /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 node147.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=24; mindgc=8; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=sf geometry={angstrom H -1.8596788951 2.185079087 -0.5222965492 C -0.9494489973 1.6455538455 -0.7832780854 H -0.9453405164 1.4668808589 -1.8581106352 H -0.0845531103 2.2539804732 -0.5329301876 C -0.8758294838 0.3335768159 -0.0265165433 C 0.3318372766 -0.5256272122 -0.4074471059 H 0.0812624958 -1.5587586174 -0.1632322488 H 0.4825439534 -0.4676664967 -1.4880762791 C 1.642374988 -0.2037667194 0.2931154584 H 1.5019248394 -0.3226533129 1.3738912447 C 2.7453751459 -1.147687821 -0.1592470725 H 2.489517167 -2.1815467143 0.0731069515 H 3.6844959357 -0.9151437398 0.3465783026 H 2.902600483 -1.0590590735 -1.2346772409 C -1.0353855638 0.5273377015 1.470248244 H -1.9928262551 1.0011263357 1.6838766299 H -0.2422840811 1.1765122319 1.8385244118 H -0.9914516508 -0.4244837704 1.9966800217 O -2.0806088201 -0.3862911539 -0.5239712014 O -2.2658405791 -1.5405959588 0.0355622707 O 1.9819405705 1.1499104089 0.0138667501 H 2.8401590976 1.3365528316 0.394865864 } 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= 0.77 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/node147.cluster(x86_64) 64 bit mpp version DATE: 09-Mar-18 TIME: 16:32:40 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 2161000000 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 -3.514283804 4.129201050 -0.986997437 2 C 6.00 -1.794198581 3.109646103 -1.480181066 3 H 1.00 -1.786434677 2.772003091 -3.511320222 4 H 1.00 -0.159782222 4.259405800 -1.007092102 5 C 6.00 -1.655077862 0.630368826 -0.050109005 6 C 6.00 0.627081573 -0.993291478 -0.769963443 7 H 1.00 0.153563862 -2.945626892 -0.308464246 8 H 1.00 0.911875918 -0.883761600 -2.812056630 9 C 6.00 3.103638932 -0.385063294 0.553907941 10 H 1.00 2.838226616 -0.609726397 2.596278187 11 C 6.00 5.188007154 -2.168815666 -0.300933354 12 H 1.00 4.704505645 -4.122525833 0.138152117 13 H 1.00 6.962688251 -1.729371039 0.654938075 14 H 1.00 5.485119982 -2.001331606 -2.333201846 15 C 6.00 -1.956595156 0.996523835 2.778366526 16 H 1.00 -3.765895850 1.891854597 3.182065670 17 H 1.00 -0.457850559 2.223285909 3.474307624 18 H 1.00 -1.873572093 -0.802158073 3.773178413 19 O 8.00 -3.931780857 -0.729984488 -0.990162071 20 O 8.00 -4.281818152 -2.911304441 0.067202952 21 O 8.00 3.745324887 2.173015748 0.026204360 22 H 1.00 5.367122864 2.525718812 0.746188342 Bond lengths in Bohr (Angstrom) 1-2 2.059469728 2-3 2.059026312 2-4 2.053552377 2-5 2.865532497 5-6 2.891835902 ( 1.089824442) ( 1.089589797) ( 1.086693115) ( 1.516374489) ( 1.530293651) 5-15 2.867970711 5-19 2.813829673 6- 7 2.061265169 6- 8 2.064763715 6- 9 2.873310516 ( 1.517664736) ( 1.489014533) ( 1.090774549) ( 1.092625900) ( 1.520490439) 9-10 2.071760948 9-11 2.873519975 9-21 2.689609697 11-12 2.059988635 11-13 2.063078953 ( 1.096328676) ( 1.520601280) ( 1.423280153) ( 1.090099036) ( 1.091734362) 11-14 2.060689731 15-16 2.058678987 15-17 2.058036580 15-18 2.057133959 19-20 2.449225110 ( 1.090470040) ( 1.089406001) ( 1.089066053) ( 1.088588407) ( 1.296074108) 21-22 1.809144843 ( 0.957358219) Bond angles 1-2-3 108.69664238 1-2-4 109.41417741 1-2-5 110.44849215 2-5-6 113.56985115 2- 5-15 112.12458273 2- 5-19 102.25580826 3- 2- 4 108.42518951 3- 2- 5 110.50195548 4-2-5 109.31776278 5-6-7 107.14371957 5-6-8 108.98135701 5-6-9 116.52949006 5-15-16 109.95717460 5-15-17 109.45348305 5-15-18 111.16520473 5-19-20 113.70193520 6- 5-15 113.58746733 6- 5-19 106.49467845 6- 9-10 108.71352787 6- 9-11 110.90012155 6- 9-21 108.45543701 7- 6- 8 107.65967578 7- 6- 9 107.17789316 8- 6- 9 109.00040324 9-11-12 110.79756527 9-11-13 110.72692389 9-11-14 110.33563029 9-21-22 108.73630928 10- 9-11 108.59525478 10- 9-21 109.09402157 11- 9-21 111.03706847 12-11-13 107.76770273 12-11-14 108.73146662 13-11-14 108.39669690 15- 5-19 107.82682140 16-15-17 108.32900585 16-15-18 108.71764232 17-15-18 109.16396761 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 174 NUMBER OF SYMMETRY AOS: 174 NUMBER OF CONTRACTIONS: 58 ( 58A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 49 ( 49A ) NUCLEAR REPULSION ENERGY 506.84683911 Eigenvalues of metric 1 0.199E+00 0.210E+00 0.222E+00 0.226E+00 0.273E+00 0.310E+00 0.341E+00 0.354E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 8.913 MB (compressed) written to integral file ( 71.9%) Node minimum: 1.049 MB, node maximum: 1.573 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 209230. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 209230 RECORD LENGTH: 524288 Memory used in sort: 0.77 MW SORT1 READ 1590751. AND WROTE 179657. INTEGRALS IN 1 RECORDS. CPU TIME: 0.04 SEC, REAL TIME: 0.08 SEC SORT2 READ 1288931. AND WROTE 1464616. INTEGRALS IN 28 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 SEC Node minimum: 208498. Node maximum: 209965. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.27 500 610 700 900 950 970 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 * 0.52 0.39 REAL TIME * 2.42 SEC DISK USED * 34.39 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 -453.37032223 1343.104340 1.76500 0.58808 0.56930 0 start 2 0.000D+00 0.912D-02 -453.48154735 1339.750555 1.38343 0.34317 0.54169 1 diag,B 3 0.143D-01 0.246D-02 -453.49427373 1338.826784 1.17649 0.25500 0.47003 2 diag,B 4 0.371D-02 0.118D-02 -453.50140483 1338.540853 1.05439 0.13917 0.46985 3 diag,B 5 0.270D-02 0.777D-03 -453.50483864 1338.494054 1.01389 0.10177 0.46931 4 diag,B 6 0.164D-02 0.565D-03 -453.50816922 1338.434062 0.97887 0.07420 0.46731 5 diag,B 7 0.326D-02 0.117D-03 -453.50820412 1338.472798 0.98540 0.06718 0.47461 6 fixocc 8 0.243D-03 0.640D-04 -453.50821891 1338.459970 0.98281 0.06770 0.47220 7 diag,B 9 0.314D-03 0.207D-04 -453.50822046 1338.465688 0.98419 0.06720 0.47311 8 diag,B 10 0.873D-04 0.568D-05 -453.50822059 1338.464156 0.98404 0.06735 0.47284 9 orth 11 0.274D-04 0.335D-05 -453.50822065 1338.464733 0.98415 0.06726 0.47294 9 diag,B 12 0.116D-04 0.209D-05 -453.50822074 1338.464664 0.98413 0.06723 0.47292 9 diag,B 13 0.123D-04 0.189D-05 -453.50822098 1338.464479 0.98408 0.06724 0.47286 9 diag,B 14 0.434D-04 0.147D-05 -453.50822117 1338.464787 0.98411 0.06719 0.47285 9 diag,B 15 0.684D-04 0.561D-06 -453.50822118 1338.464796 0.98412 0.06718 0.47284 9 diag,B 16 0.217D-04 0.163D-06 -453.50822118 1338.464803 0.98412 0.06718 0.47284 9 diag,B 17 0.222D-05 0.911D-07 -453.50822118 1338.464803 0.98411 0.06718 0.47284 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -453.508221182024 Nuclear energy 506.84683911 One-electron energy -1629.58746174 Two-electron energy 669.23240145 Virial quotient -1.00867851 !RHF STATE 1.1 Dipole moment 0.98411246 0.06717688 0.47284150 Dipole moment /Debye 2.50120055 0.17073541 1.20176451 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.326432 -20.317547 -20.250632 -11.107266 -11.104339 -11.051475 -11.047633 -11.043950 -11.036379 -1.444215 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.295262 -1.099483 -1.012631 -0.965301 -0.908588 -0.902863 -0.782137 -0.706214 -0.648021 -0.618762 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.595680 -0.584874 -0.558335 -0.542711 -0.528912 -0.519955 -0.501705 -0.491436 -0.488035 -0.483782 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.459861 -0.428593 -0.414077 -0.397110 -0.354327 -0.323161 -0.439288 0.478048 0.535622 HOMO 37.1 -0.439288 = -11.9536eV LUMO 38.1 0.478048 = 13.0083eV LUMO-HOMO 0.917335 = 24.9620eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.27 500 610 700 900 950 970 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 0.76 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL RHF INT CPU TIMES * 0.67 0.15 0.39 REAL TIME * 2.99 SEC DISK USED * 136.37 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 -3.514283804 4.129201050 -0.986997437 2 C 6.00 -1.794198581 3.109646103 -1.480181066 3 H 1.00 -1.786434677 2.772003091 -3.511320222 4 H 1.00 -0.159782222 4.259405800 -1.007092102 5 C 6.00 -1.655077862 0.630368826 -0.050109005 6 C 6.00 0.627081573 -0.993291478 -0.769963443 7 H 1.00 0.153563862 -2.945626892 -0.308464246 8 H 1.00 0.911875918 -0.883761600 -2.812056630 9 C 6.00 3.103638932 -0.385063294 0.553907941 10 H 1.00 2.838226616 -0.609726397 2.596278187 11 C 6.00 5.188007154 -2.168815666 -0.300933354 12 H 1.00 4.704505645 -4.122525833 0.138152117 13 H 1.00 6.962688251 -1.729371039 0.654938075 14 H 1.00 5.485119982 -2.001331606 -2.333201846 15 C 6.00 -1.956595156 0.996523835 2.778366526 16 H 1.00 -3.765895850 1.891854597 3.182065670 17 H 1.00 -0.457850559 2.223285909 3.474307624 18 H 1.00 -1.873572093 -0.802158073 3.773178413 19 O 8.00 -3.931780857 -0.729984488 -0.990162071 20 O 8.00 -4.281818152 -2.911304441 0.067202952 21 O 8.00 3.745324887 2.173015748 0.026204360 22 H 1.00 5.367122864 2.525718812 0.746188342 Bond lengths in Bohr (Angstrom) 1-2 2.059469728 2-3 2.059026312 2-4 2.053552377 2-5 2.865532497 5-6 2.891835902 ( 1.089824442) ( 1.089589797) ( 1.086693115) ( 1.516374489) ( 1.530293651) 5-15 2.867970711 5-19 2.813829673 6- 7 2.061265169 6- 8 2.064763715 6- 9 2.873310516 ( 1.517664736) ( 1.489014533) ( 1.090774549) ( 1.092625900) ( 1.520490439) 9-10 2.071760948 9-11 2.873519975 9-21 2.689609697 11-12 2.059988635 11-13 2.063078953 ( 1.096328676) ( 1.520601280) ( 1.423280153) ( 1.090099036) ( 1.091734362) 11-14 2.060689731 15-16 2.058678987 15-17 2.058036580 15-18 2.057133959 19-20 2.449225110 ( 1.090470040) ( 1.089406001) ( 1.089066053) ( 1.088588407) ( 1.296074108) 21-22 1.809144843 ( 0.957358219) Bond angles 1-2-3 108.69664238 1-2-4 109.41417741 1-2-5 110.44849215 2-5-6 113.56985115 2- 5-15 112.12458273 2- 5-19 102.25580826 3- 2- 4 108.42518951 3- 2- 5 110.50195548 4-2-5 109.31776278 5-6-7 107.14371957 5-6-8 108.98135701 5-6-9 116.52949006 5-15-16 109.95717460 5-15-17 109.45348305 5-15-18 111.16520473 5-19-20 113.70193520 6- 5-15 113.58746733 6- 5-19 106.49467845 6- 9-10 108.71352787 6- 9-11 110.90012155 6- 9-21 108.45543701 7- 6- 8 107.65967578 7- 6- 9 107.17789316 8- 6- 9 109.00040324 9-11-12 110.79756527 9-11-13 110.72692389 9-11-14 110.33563029 9-21-22 108.73630928 10- 9-11 108.59525478 10- 9-21 109.09402157 11- 9-21 111.03706847 12-11-13 107.76770273 12-11-14 108.73146662 13-11-14 108.39669690 15- 5-19 107.82682140 16-15-17 108.32900585 16-15-18 108.71764232 17-15-18 109.16396761 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 334 NUMBER OF SYMMETRY AOS: 325 NUMBER OF CONTRACTIONS: 191 ( 191A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 49 ( 49A ) NUCLEAR REPULSION ENERGY 506.84683911 Eigenvalues of metric 1 0.161E-02 0.254E-02 0.329E-02 0.383E-02 0.607E-02 0.768E-02 0.907E-02 0.134E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 580.649 MB (compressed) written to integral file ( 44.3%) Node minimum: 78.119 MB, node maximum: 90.440 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 24016230. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15991171 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 163813258. AND WROTE 20949277. INTEGRALS IN 61 RECORDS. CPU TIME: 2.42 SEC, REAL TIME: 3.48 SEC SORT2 READ 145076915. AND WROTE 168113616. INTEGRALS IN 2191 RECORDS. CPU TIME: 0.33 SEC, REAL TIME: 0.56 SEC Node minimum: 24008373. Node maximum: 24024090. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.52 500 610 700 900 950 970 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 0.84 700 1000 520 2100 1001 GEOM BASIS MCVARS RHF BASIS PROGRAMS * TOTAL INT RHF INT CPU TIMES * 5.82 5.14 0.15 0.39 REAL TIME * 9.77 SEC DISK USED * 2.42 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: 191 Previous basis size: 58 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> = 0.999829 < 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> = 0.999535 <11.1|11.1> = 0.999758 <12.1|12.1> = 0.999645 <13.1|13.1> = 0.999746 <14.1|14.1> = 0.999670 <15.1|15.1> = 0.999847 <16.1|16.1> = 0.999861 <17.1|17.1> = 0.999541 <18.1|18.1> = 0.999301 <19.1|19.1> = 0.999155 <20.1|20.1> = 0.998601 <21.1|21.1> = 0.998773 <22.1|22.1> = 0.998710 <23.1|23.1> = 0.998740 <24.1|24.1> = 0.999328 <25.1|25.1> = 0.999122 <26.1|26.1> = 0.997865 <27.1|27.1> = 0.999249 <28.1|28.1> = 0.998324 <29.1|29.1> = 0.998775 <30.1|30.1> = 0.998282 <31.1|31.1> = 0.998348 <32.1|32.1> = 0.998511 <33.1|33.1> = 0.997856 <34.1|34.1> = 0.997713 <35.1|35.1> = 0.996378 <36.1|36.1> = 0.996096 <37.1|37.1> = 0.994960 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 -458.70503838 1344.132253 1.00326 0.05378 0.49779 0 start 2 0.000D+00 0.114D-01 -459.21310014 1334.626540 0.87627 0.12100 0.37290 1 diag,B 3 0.195D-01 0.261D-02 -459.25970105 1335.456027 1.11763 0.11544 0.51908 2 diag,B 4 0.590D-02 0.932D-03 -459.26809238 1334.863375 1.19711 0.16413 0.52592 3 diag,B 5 0.215D-02 0.362D-03 -459.27006759 1334.918723 1.26430 0.17663 0.55373 4 diag,B 6 0.958D-03 0.136D-03 -459.27042876 1334.920004 1.29618 0.19833 0.55871 5 diag,B 7 0.452D-03 0.450D-04 -459.27047037 1334.929458 1.30339 0.20194 0.56096 6 diag,B 8 0.113D-03 0.212D-04 -459.27048852 1334.928063 1.30631 0.20656 0.56025 7 orth 9 0.605D-04 0.134D-04 -459.27049527 1334.930733 1.30777 0.20822 0.56035 8 diag,B 10 0.301D-04 0.758D-05 -459.27049887 1334.929118 1.30859 0.20941 0.56017 9 diag,B 11 0.264D-04 0.354D-05 -459.27049951 1334.927213 1.30893 0.20984 0.56015 9 diag,B 12 0.132D-04 0.111D-05 -459.27049956 1334.927502 1.30899 0.20987 0.56015 9 diag,B 13 0.370D-05 0.420D-06 -459.27049956 1334.927172 1.30901 0.20993 0.56013 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -459.270499564935 Nuclear energy 506.84683911 One-electron energy -1633.58092445 Two-electron energy 667.46358578 Virial quotient -1.00025410 !RHF STATE 1.1 Dipole moment 1.30900893 0.20993193 0.56012580 Dipole moment /Debye 3.32695092 0.53355878 1.42360453 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.637923 -20.629935 -20.563192 -11.296169 -11.290873 -11.231771 -11.229108 -11.224440 -11.216275 -1.534977 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.371250 -1.169376 -1.069094 -1.021914 -0.947916 -0.942919 -0.833686 -0.762901 -0.709257 -0.681753 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.664978 -0.652570 -0.629071 -0.591467 -0.582083 -0.576568 -0.553253 -0.547525 -0.532291 -0.525138 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.517665 -0.490832 -0.479409 -0.470585 -0.443095 -0.436616 -0.537843 0.165993 0.202749 HOMO 37.1 -0.537843 = -14.6354eV LUMO 38.1 0.165993 = 4.5169eV LUMO-HOMO 0.703836 = 19.1523eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.52 500 610 700 900 950 970 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 1.90 700 1000 520 2100 1001 2101 GEOM BASIS MCVARS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT CPU TIMES * 9.33 3.51 5.14 0.15 0.39 REAL TIME * 13.84 SEC DISK USED * 2.47 GB SF USED * 0.15 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 -3.514283804 4.129201050 -0.986997437 2 C 6.00 -1.794198581 3.109646103 -1.480181066 3 H 1.00 -1.786434677 2.772003091 -3.511320222 4 H 1.00 -0.159782222 4.259405800 -1.007092102 5 C 6.00 -1.655077862 0.630368826 -0.050109005 6 C 6.00 0.627081573 -0.993291478 -0.769963443 7 H 1.00 0.153563862 -2.945626892 -0.308464246 8 H 1.00 0.911875918 -0.883761600 -2.812056630 9 C 6.00 3.103638932 -0.385063294 0.553907941 10 H 1.00 2.838226616 -0.609726397 2.596278187 11 C 6.00 5.188007154 -2.168815666 -0.300933354 12 H 1.00 4.704505645 -4.122525833 0.138152117 13 H 1.00 6.962688251 -1.729371039 0.654938075 14 H 1.00 5.485119982 -2.001331606 -2.333201846 15 C 6.00 -1.956595156 0.996523835 2.778366526 16 H 1.00 -3.765895850 1.891854597 3.182065670 17 H 1.00 -0.457850559 2.223285909 3.474307624 18 H 1.00 -1.873572093 -0.802158073 3.773178413 19 O 8.00 -3.931780857 -0.729984488 -0.990162071 20 O 8.00 -4.281818152 -2.911304441 0.067202952 21 O 8.00 3.745324887 2.173015748 0.026204360 22 H 1.00 5.367122864 2.525718812 0.746188342 Bond lengths in Bohr (Angstrom) 1-2 2.059469728 2-3 2.059026312 2-4 2.053552377 2-5 2.865532497 5-6 2.891835902 ( 1.089824442) ( 1.089589797) ( 1.086693115) ( 1.516374489) ( 1.530293651) 5-15 2.867970711 5-19 2.813829673 6- 7 2.061265169 6- 8 2.064763715 6- 9 2.873310516 ( 1.517664736) ( 1.489014533) ( 1.090774549) ( 1.092625900) ( 1.520490439) 9-10 2.071760948 9-11 2.873519975 9-21 2.689609697 11-12 2.059988635 11-13 2.063078953 ( 1.096328676) ( 1.520601280) ( 1.423280153) ( 1.090099036) ( 1.091734362) 11-14 2.060689731 15-16 2.058678987 15-17 2.058036580 15-18 2.057133959 19-20 2.449225110 ( 1.090470040) ( 1.089406001) ( 1.089066053) ( 1.088588407) ( 1.296074108) 21-22 1.809144843 ( 0.957358219) Bond angles 1-2-3 108.69664238 1-2-4 109.41417741 1-2-5 110.44849215 2-5-6 113.56985115 2- 5-15 112.12458273 2- 5-19 102.25580826 3- 2- 4 108.42518951 3- 2- 5 110.50195548 4-2-5 109.31776278 5-6-7 107.14371957 5-6-8 108.98135701 5-6-9 116.52949006 5-15-16 109.95717460 5-15-17 109.45348305 5-15-18 111.16520473 5-19-20 113.70193520 6- 5-15 113.58746733 6- 5-19 106.49467845 6- 9-10 108.71352787 6- 9-11 110.90012155 6- 9-21 108.45543701 7- 6- 8 107.65967578 7- 6- 9 107.17789316 8- 6- 9 109.00040324 9-11-12 110.79756527 9-11-13 110.72692389 9-11-14 110.33563029 9-21-22 108.73630928 10- 9-11 108.59525478 10- 9-21 109.09402157 11- 9-21 111.03706847 12-11-13 107.76770273 12-11-14 108.73146662 13-11-14 108.39669690 15- 5-19 107.82682140 16-15-17 108.32900585 16-15-18 108.71764232 17-15-18 109.16396761 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 512 NUMBER OF SYMMETRY AOS: 494 NUMBER OF CONTRACTIONS: 387 ( 387A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 49 ( 49A ) NUCLEAR REPULSION ENERGY 506.84683911 Eigenvalues of metric 1 0.215E-04 0.509E-04 0.781E-04 0.114E-03 0.157E-03 0.195E-03 0.205E-03 0.375E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 10757.079 MB (compressed) written to integral file ( 44.2%) Node minimum: 1447.559 MB, node maximum: 1645.740 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 402627225. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 13 SEGMENT LENGTH: 31995432 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 3043426361. AND WROTE 353866622. INTEGRALS IN 1018 RECORDS. CPU TIME: 46.16 SEC, REAL TIME: 61.14 SEC SORT2 READ 2455591170. AND WROTE 2818390581. INTEGRALS IN 38829 RECORDS. CPU TIME: 5.50 SEC, REAL TIME: 8.66 SEC Node minimum: 402595050. Node maximum: 402659403. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.67 500 610 700 900 950 970 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 2.41 700 1000 520 2100 1001 2101 1002 GEOM BASIS MCVARS RHF BASIS RHF BASIS PROGRAMS * TOTAL INT RHF INT RHF INT CPU TIMES * 75.93 66.59 3.51 5.14 0.15 0.39 REAL TIME * 99.77 SEC DISK USED * 40.23 GB SF USED * 0.15 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: 387 Previous basis size: 191 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> = 0.999999 < 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> = 0.999956 <12.1|12.1> = 0.999951 <13.1|13.1> = 0.999946 <14.1|14.1> = 0.999949 <15.1|15.1> = 0.999953 <16.1|16.1> = 0.999956 <17.1|17.1> = 0.999939 <18.1|18.1> = 0.999925 <19.1|19.1> = 0.999927 <20.1|20.1> = 0.999907 <21.1|21.1> = 0.999894 <22.1|22.1> = 0.999900 <23.1|23.1> = 0.999905 <24.1|24.1> = 0.999901 <25.1|25.1> = 0.999921 <26.1|26.1> = 0.999923 <27.1|27.1> = 0.999903 <28.1|28.1> = 0.999901 <29.1|29.1> = 0.999921 <30.1|30.1> = 0.999902 <31.1|31.1> = 0.999922 <32.1|32.1> = 0.999874 <33.1|33.1> = 0.999876 <34.1|34.1> = 0.999862 <35.1|35.1> = 0.999840 <36.1|36.1> = 0.999838 <37.1|37.1> = 0.999821 Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -459.34526805 1334.925814 1.30852 0.21092 0.55968 0 start 2 0.000D+00 0.276D-02 -459.39070785 1335.330251 1.27408 0.21331 0.53224 1 diag,B 3 0.974D-02 0.441D-03 -459.39379032 1335.012631 1.27024 0.19902 0.53937 2 diag,B 4 0.247D-02 0.102D-03 -459.39417536 1334.961502 1.27859 0.19211 0.54839 3 diag,B 5 0.710D-03 0.315D-04 -459.39421888 1334.900734 1.28422 0.19086 0.55251 4 diag,B 6 0.200D-03 0.108D-04 -459.39422324 1334.909138 1.28724 0.18985 0.55460 5 diag,B 7 0.747D-04 0.431D-05 -459.39422384 1334.908919 1.28811 0.19022 0.55474 6 diag,B 8 0.283D-04 0.162D-05 -459.39422395 1334.909199 1.28849 0.19016 0.55497 7 orth 9 0.894D-05 0.521D-06 -459.39422397 1334.909609 1.28847 0.19013 0.55495 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -459.394223967234 Nuclear energy 506.84683911 One-electron energy -1633.69586776 Two-electron energy 667.45480469 Virial quotient -1.00092955 !RHF STATE 1.1 Dipole moment 1.28847095 0.19012955 0.55495483 Dipole moment /Debye 3.27475199 0.48322945 1.41046211 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.641144 -20.635333 -20.565689 -11.298335 -11.291373 -11.226593 -11.226044 -11.218527 -11.211074 -1.534881 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.374964 -1.170361 -1.070056 -1.022616 -0.948201 -0.943554 -0.835866 -0.765655 -0.713142 -0.684643 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.669106 -0.655470 -0.633226 -0.594264 -0.584285 -0.579269 -0.555900 -0.550606 -0.534660 -0.528566 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.520158 -0.494705 -0.482252 -0.473719 -0.446944 -0.440690 -0.542721 0.042375 0.051783 HOMO 37.1 -0.542721 = -14.7682eV LUMO 38.1 0.042375 = 1.1531eV LUMO-HOMO 0.585096 = 15.9213eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.67 500 610 700 900 950 970 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 6.65 700 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 * 120.94 45.01 66.59 3.51 5.14 0.15 0.39 REAL TIME * 149.45 SEC DISK USED * 40.39 GB SF USED * 0.60 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: 929 Basis set CC-PVDZ-F12/OPTRI generated. Number of basis functions: 880 Basis set AUG-CC-PVDZ/MP2FIT generated. Number of basis functions: 947 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: 350 ( 350 ) Number of N-1 electron functions: 55 Number of N-2 electron functions: 1485 Number of singly external CSFs: 19305 Number of doubly external CSFs: 137918781 Total number of CSFs: 137938086 Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Integral transformation finished. Total CPU: 281.10 sec, npass= 1 Memory used: 942.60 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= 6.72D-17, Step= 1.63D-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: 387 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 880 DF-basis CC-PVDZ/JKFIT loaded. Number of functions: 929 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 13.70 sec Construction of ABS: Pseudo-inverse stability 5.50E-10 Smallest eigenvalue of S 1.62E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.09E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.62E-05 (threshold= 1.62E-05, 0 functions deleted, 880 kept) Construction of CABS: Pseudo-inverse stability 7.73E-10 Smallest eigenvalue of S 1.80E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.80E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.80E-06 (threshold= 1.80E-06, 0 functions deleted, 880 kept) CPU time for basis constructions 1.50 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 2.31 sec TOTAL ALPHA BETA Singles Contributions MO -0.004436836 -0.002206258 -0.002230578 Singles Contributions CABS -0.020909024 -0.010485244 -0.010423779 Pure DF-RHF relaxation -0.020611626 CPU time for singles 5.96 sec AO(A)-basis ORBITAL loaded. Number of functions: 387 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 880 DF-basis AUG-CC-PVDZ/MP2FIT loaded. Number of functions: 947 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 275.77 sec CPU time for F12 matrices 238.65 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 1.47023893 -1.92252140 -461.33735700 -1.9431E+00 4.68E-01 11.79 1 1 1 0 0 2 1.47015841 -1.92186687 -461.33670247 6.5453E-04 1.45E-04 75.04 0 0 0 1 1 3 1.47049014 -1.92227255 -461.33710814 -4.0568E-04 1.24E-06 145.54 0 0 0 2 2 4 1.47049728 -1.92227519 -461.33711079 -2.6423E-06 7.28E-09 213.01 0 0 0 3 3 5 1.47049813 -1.92227521 -461.33711080 -1.5401E-08 7.93E-11 288.75 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.47368248 -1.93240706 -461.34724265 -1.0132E-02 4.54E-04 347.77 1 1 1 1 1 7 1.47368028 -1.93240816 -461.34724376 -1.1036E-06 1.75E-08 415.77 1 1 1 2 2 8 1.47368067 -1.93240798 -461.34724358 1.8171E-07 4.68E-11 491.93 1 1 1 3 3 CPU time for iterative RMP2-F12 491.93 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.329140533 -0.288372703 -0.021657891 -0.019109938 RMP2-F12/3*C(FIX) -0.319007759 -0.281042761 -0.020208653 -0.017756345 RMP2-F12/3*C(DX) -0.322543046 -0.284476845 -0.020275958 -0.017790243 RMP2-F12/3*C(FIX,DX) -0.352120834 -0.313220435 -0.020829491 -0.018070908 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.598830613 -1.201159603 -0.201963108 -0.195707903 RMP2-F12/3C(FIX) -1.927971146 -1.489532306 -0.223620999 -0.214817841 RMP2-F12/3*C(FIX) -1.917838372 -1.482202363 -0.222171761 -0.213464248 RMP2-F12/3*C(DX) -1.921373659 -1.485636448 -0.222239066 -0.213498146 RMP2-F12/3*C(FIX,DX) -1.950951447 -1.514380038 -0.222792599 -0.213778811 Reference energy -459.394223967233 CABS relaxation correction to RHF -0.020611626378 New reference energy -459.414835593612 RMP2-F12 singles (MO) energy -0.004436835712 RMP2-F12 pair energy -1.927971145885 RMP2-F12 correlation energy -1.932407981597 RMP2-F12/3C(FIX) energy -461.347243575209 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.46539704 -1.59778400 -460.99200797 -1.59778400 -0.00528261 0.18D-04 0.19D-02 1 1 1408.86 2 1.46994012 -1.60345262 -460.99767659 -0.00566862 -0.00000612 0.54D-06 0.24D-05 2 2 1479.56 3 1.47003387 -1.60351546 -460.99773943 -0.00006284 -0.00000004 0.24D-07 0.97D-08 3 3 1549.41 4 1.47003474 -1.60351517 -460.99773914 0.00000029 0.00000000 0.69D-09 0.11D-09 4 4 1604.46 Norm of t1 vector: 0.03771493 S-energy: -0.00366662 T1 diagnostic: 0.00044255 Norm of t2 vector: 0.68455265 P-energy: -1.59984855 Alpha-Beta: -1.20281758 Alpha-Alpha: -0.20181236 Beta-Beta: -0.19521861 Spin contamination 0.00000000 Reference energy -459.414835593611 RHF-RMP2 correlation energy -1.603515169817 !RHF-RMP2 energy -461.018350763428 (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 1.47203096 -1.58703943 -460.98126340 -1.58703943 -0.04564010 0.97D-02 0.80D-02 1 1 2876.30 2 1.51095532 -1.62731414 -461.02153810 -0.04027471 -0.00449855 0.73D-03 0.12D-02 2 2 4251.27 3 1.53190019 -1.63712566 -461.03134962 -0.00981152 -0.00087642 0.67D-03 0.87D-04 3 3 5579.88 4 1.54452946 -1.64098362 -461.03520759 -0.00385796 -0.00029062 0.22D-03 0.30D-04 4 4 7219.19 5 1.55583271 -1.64250246 -461.03672643 -0.00151884 -0.00008843 0.77D-04 0.68D-05 5 5 8916.47 6 1.56463005 -1.64329102 -461.03751498 -0.00078855 -0.00001214 0.63D-05 0.22D-05 6 6 10422.49 7 1.56733606 -1.64353482 -461.03775879 -0.00024380 -0.00000174 0.99D-06 0.30D-06 6 1 12679.59 8 1.56758945 -1.64352986 -461.03775382 0.00000497 -0.00000035 0.16D-06 0.76D-07 6 3 14913.19 9 1.56783789 -1.64356811 -461.03779208 -0.00003826 -0.00000006 0.41D-07 0.94D-08 6 2 16742.98 10 1.56780735 -1.64355990 -461.03778386 0.00000822 -0.00000001 0.91D-08 0.23D-08 6 5 18902.47 11 1.56784757 -1.64356226 -461.03778623 -0.00000236 0.00000000 0.29D-08 0.47D-09 6 4 20758.26 12 1.56784663 -1.64356058 -461.03778454 0.00000168 0.00000000 0.18D-08 0.12D-09 6 6 22918.53 13 1.56783996 -1.64355980 -461.03778377 0.00000077 0.00000000 0.13D-08 0.64D-10 6 4 25339.95 Norm of t1 vector: 0.22672660 S-energy: -0.00433576 T1 diagnostic: 0.02111828 D1 diagnostic: 0.13233491 Norm of t2 vector: 0.71863413 P-energy: -1.63922405 Alpha-Beta: -1.27540194 Alpha-Alpha: -0.18326948 Beta-Beta: -0.18055263 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 13 1 1 -0.08983664 15 1 1 -0.10710841 25 1 1 -0.07176008 Spin contamination 0.00000000 For full I/O caching in triples, increase memory by 33.01 Mwords to 2194.29 Mwords. RESULTS ======= Reference energy -459.394223967232 CABS relaxation correction to RHF -0.020611626378 New reference energy -459.414835593611 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.004335756195 RCCSD-F12a pair energy -1.957513811721 RCCSD-F12a correlation energy -1.961849567916 Triples (T) contribution -0.065338337395 Total correlation energy -2.027187905311 RHF-RCCSD-F12a energy -461.376685161527 RHF-RCCSD[T]-F12a energy -461.445903290279 RHF-RCCSD-T-F12a energy -461.441163062765 !RHF-RCCSD(T)-F12a energy -461.442023498922 Program statistics: Available memory in ccsd: 2160993348 Min. memory needed in ccsd: 377725343 Max. memory used in ccsd: 556504952 Max. memory used in cckext: 454017338 (13 integral passes) Max. memory used in cckint: 942598958 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 18.69 500 610 700 900 950 970 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 8.46 700 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 * 56643.87 56522.93 45.01 66.59 3.51 5.14 0.15 0.39 REAL TIME * 69154.67 SEC DISK USED * 163.23 GB SF USED * 122.46 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -461.44202350 -459.39422397 -459.27049956 -453.50822118 ********************************************************************************************************************************** Variable memory released