Primary working directories : /scratch/9488294 Secondary working directories : /scratch/9488294 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/methyl/2-mp/ts-16/avtz/f12/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/methyl/2-mp/ts-16/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 node121.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 1.6470198142 -1.0584040379 -0.8860782364 H 2.2321351446 -1.7630794818 -0.2960754738 H 0.9702048522 -1.6205290758 -1.528963836 H 2.3267575426 -0.4890313136 -1.5188675997 C 0.8829421464 -0.1226093938 0.0399628371 C -0.2128130917 -0.8756629587 0.8182768992 H -0.4582741548 -0.3224684236 1.7269376989 H 0.210316111 -1.8284714145 1.1392686616 C -1.5016988273 -1.1114316679 0.0187290873 H -2.0342804668 -1.9686461153 0.4429861689 H -1.2631089452 -1.3768239938 -1.0115797777 C -2.4121588913 0.0862537943 0.043516655 H -3.1243236458 0.1866212898 -0.7695929429 H -2.8249013412 0.338749646 1.0176408755 H -1.5346175315 1.1123789007 -0.1435042699 C 1.823897762 0.603915604 0.9876408771 H 1.2837589575 1.3748827101 1.5344948817 H 2.24821929 -0.0984397805 1.7064527167 H 2.638628259 1.0715449398 0.4352594586 O 0.2914784061 0.8160357773 -0.8853906066 O -0.5396333899 1.7019909954 -0.2220910747 } 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= 0.00 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/node121.steno.dcsc.ku.dk(x86_64) 64 bit mpp version DATE: 02-Apr-18 TIME: 11:34:14 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 1995000000 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 3.112416382 -2.000093768 -1.674445198 2 H 1.00 4.218124112 -3.331737369 -0.559501560 3 H 1.00 1.833421462 -3.062356141 -2.889322915 4 H 1.00 4.396934530 -0.924135252 -2.870243793 5 C 6.00 1.668518847 -0.231698175 0.075518818 6 C 6.00 -0.402158460 -1.654763175 1.546319239 7 H 1.00 -0.866012646 -0.609377007 3.263439297 8 H 1.00 0.397439851 -3.455310213 2.152905761 9 C 6.00 -2.837799515 -2.100301466 0.035392846 10 H 1.00 -3.844232957 -3.720202008 0.837122539 11 H 1.00 -2.386929981 -2.601820279 -1.911608740 12 C 6.00 -4.558319690 0.162996049 0.082234560 13 H 1.00 -5.904116036 0.352663128 -1.454319895 14 H 1.00 -5.338289883 0.640144058 1.923062555 15 H 1.00 -2.900006851 2.102091477 -0.271183769 16 C 6.00 3.446667262 1.141235098 1.866370774 17 H 1.00 2.425952848 2.598151785 2.899775076 18 H 1.00 4.248518741 -0.186024226 3.224728291 19 H 1.00 4.986284772 2.024926474 0.822521173 20 O 8.00 0.550814361 1.542084133 -1.673145766 21 O 8.00 -1.019759318 3.216296859 -0.419691307 Bond lengths in Bohr (Angstrom) 1-2 2.058874347 1-3 2.059164205 1-4 2.058545088 1-5 2.876532134 5-6 2.911369503 ( 1.089509381) ( 1.089662767) ( 1.089335144) ( 1.522195246) ( 1.540630388) 5-16 2.872961589 5-20 2.730090625 6- 7 2.063127296 6- 8 2.061376797 6- 9 2.900646529 ( 1.520305795) ( 1.444701737) ( 1.091759944) ( 1.090833620) ( 1.534956034) 9-10 2.068757245 9-11 2.060490144 9-12 2.843395762 12-13 2.051375392 12-14 2.055400552 ( 1.094739185) ( 1.090364423) ( 1.504660233) ( 1.085541105) ( 1.087671128) 12-15 2.575848805 15-21 2.190625232 16-17 2.057276986 16-18 2.061484478 16-19 2.059357792 ( 1.363080481) ( 1.159228946) ( 1.088664094) ( 1.090890602) ( 1.089765209) 20-21 2.615499573 ( 1.384062764) Bond angles 1- 5- 6 111.33709238 1- 5-16 111.24332964 1- 5-20 102.43093870 2- 1- 3 108.62727484 2-1-4 108.51299965 2-1-5 109.73978261 3-1-4 108.33013156 3-1-5 111.36361732 4-1-5 110.19921126 5-6-7 109.43283386 5-6-8 107.44083289 5-6-9 114.15125313 5-16-17 110.14902800 5-16-18 110.10867973 5-16-19 110.59877980 5-20-21 110.77936186 6- 5-16 111.03139971 6- 5-20 110.48602929 6- 9-10 109.08117011 6- 9-11 110.23374614 6- 9-12 112.16321940 7- 6- 8 106.55196913 7- 6- 9 108.81872650 8- 6- 9 110.17120038 9-12-13 117.27263064 9-12-14 115.41385877 9-12-15 101.97006228 10- 9-11 106.38325217 10- 9-12 108.81555160 11- 9-12 109.98120045 12-15-21 160.86877401 13-12-14 113.60476384 13-12-15 104.47654992 14-12-15 101.09440777 15-21-20 102.84531189 16- 5-20 110.00888366 17-16-18 108.53892346 17-16-19 108.76329676 18-16-19 108.63097688 NUCLEAR CHARGE: 65 NUMBER OF PRIMITIVE AOS: 159 NUMBER OF SYMMETRY AOS: 159 NUMBER OF CONTRACTIONS: 53 ( 53A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 45 ( 45A ) NUCLEAR REPULSION ENERGY 428.50043462 Eigenvalues of metric 1 0.199E+00 0.210E+00 0.223E+00 0.234E+00 0.267E+00 0.307E+00 0.337E+00 0.348E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 7.078 MB (compressed) written to integral file ( 73.0%) Node minimum: 2.359 MB, node maximum: 2.359 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 342009. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 342009 RECORD LENGTH: 524288 Memory used in sort: 0.90 MW SORT1 READ 1129722. AND WROTE 327625. INTEGRALS IN 1 RECORDS. CPU TIME: 0.04 SEC, REAL TIME: 0.08 SEC SORT2 READ 979078. AND WROTE 1024596. INTEGRALS IN 27 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.02 SEC Node minimum: 341055. Node maximum: 342009. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.23 500 610 700 900 950 970 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 * 0.59 0.49 REAL TIME * 1.90 SEC DISK USED * 16.54 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: 33+ 32- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.30E-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: 33 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 -379.51548593 1130.280731 -0.37994 -1.66332 0.78656 0 start 2 0.000D+00 0.658D-02 -379.57612004 1126.156241 -0.13271 -0.90965 0.51528 1 diag,B 3 0.107D-01 0.201D-02 -379.58369174 1125.125720 -0.11867 -0.75564 0.43173 2 diag,B 4 0.352D-02 0.675D-03 -379.58532095 1124.947102 -0.10025 -0.70573 0.41931 3 diag,B 5 0.140D-02 0.328D-03 -379.58596131 1124.905867 -0.08463 -0.69615 0.41483 4 diag,B 6 0.911D-03 0.199D-03 -379.58634885 1124.852480 -0.05373 -0.68106 0.41100 5 diag,B 7 0.832D-03 0.142D-03 -379.58658620 1124.795000 -0.02091 -0.66630 0.40634 6 fixocc 8 0.712D-03 0.110D-03 -379.58687979 1124.702533 0.04365 -0.63676 0.39953 7 diag,B 9 0.131D-02 0.593D-04 -379.58697415 1124.635449 0.08857 -0.61349 0.39407 8 diag,B 10 0.959D-03 0.224D-04 -379.58698229 1124.612219 0.10238 -0.60455 0.39197 9 orth 11 0.321D-03 0.485D-05 -379.58698243 1124.610577 0.10302 -0.60409 0.39181 9 diag,B 12 0.215D-04 0.259D-05 -379.58698248 1124.610256 0.10340 -0.60384 0.39176 9 diag,B 13 0.132D-04 0.117D-05 -379.58698249 1124.610409 0.10335 -0.60384 0.39178 9 diag,B 14 0.444D-05 0.480D-06 -379.58698249 1124.610398 0.10335 -0.60383 0.39178 0 orth Final alpha occupancy: 33 Final beta occupancy: 32 !RHF STATE 1.1 Energy -379.586982488396 Nuclear energy 428.50043462 One-electron energy -1370.39261603 Two-electron energy 562.30519892 Virial quotient -1.00854722 !RHF STATE 1.1 Dipole moment 0.10334671 -0.60382858 0.39177820 Dipole moment /Debye 0.26266393 -1.53467865 0.99573565 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.317854 -20.314572 -11.109578 -11.050071 -11.048898 -11.045351 -11.042032 -11.019212 -1.410881 -1.128961 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.037971 -0.976862 -0.909616 -0.884340 -0.782690 -0.706923 -0.624340 -0.620625 -0.594538 -0.568822 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.553346 -0.531375 -0.512744 -0.497738 -0.494258 -0.478461 -0.468974 -0.454947 -0.443134 -0.413221 31.1 32.1 33.1 34.1 35.1 -0.355250 -0.338615 -0.309808 0.477560 0.549291 HOMO 33.1 -0.309808 = -8.4303eV LUMO 34.1 0.477560 = 12.9951eV LUMO-HOMO 0.787368 = 21.4254eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.23 500 610 700 900 950 970 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 0.72 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL RHF INT CPU TIMES * 0.74 0.15 0.49 REAL TIME * 2.38 SEC DISK USED * 59.77 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 3.112416382 -2.000093768 -1.674445198 2 H 1.00 4.218124112 -3.331737369 -0.559501560 3 H 1.00 1.833421462 -3.062356141 -2.889322915 4 H 1.00 4.396934530 -0.924135252 -2.870243793 5 C 6.00 1.668518847 -0.231698175 0.075518818 6 C 6.00 -0.402158460 -1.654763175 1.546319239 7 H 1.00 -0.866012646 -0.609377007 3.263439297 8 H 1.00 0.397439851 -3.455310213 2.152905761 9 C 6.00 -2.837799515 -2.100301466 0.035392846 10 H 1.00 -3.844232957 -3.720202008 0.837122539 11 H 1.00 -2.386929981 -2.601820279 -1.911608740 12 C 6.00 -4.558319690 0.162996049 0.082234560 13 H 1.00 -5.904116036 0.352663128 -1.454319895 14 H 1.00 -5.338289883 0.640144058 1.923062555 15 H 1.00 -2.900006851 2.102091477 -0.271183769 16 C 6.00 3.446667262 1.141235098 1.866370774 17 H 1.00 2.425952848 2.598151785 2.899775076 18 H 1.00 4.248518741 -0.186024226 3.224728291 19 H 1.00 4.986284772 2.024926474 0.822521173 20 O 8.00 0.550814361 1.542084133 -1.673145766 21 O 8.00 -1.019759318 3.216296859 -0.419691307 Bond lengths in Bohr (Angstrom) 1-2 2.058874347 1-3 2.059164205 1-4 2.058545088 1-5 2.876532134 5-6 2.911369503 ( 1.089509381) ( 1.089662767) ( 1.089335144) ( 1.522195246) ( 1.540630388) 5-16 2.872961589 5-20 2.730090625 6- 7 2.063127296 6- 8 2.061376797 6- 9 2.900646529 ( 1.520305795) ( 1.444701737) ( 1.091759944) ( 1.090833620) ( 1.534956034) 9-10 2.068757245 9-11 2.060490144 9-12 2.843395762 12-13 2.051375392 12-14 2.055400552 ( 1.094739185) ( 1.090364423) ( 1.504660233) ( 1.085541105) ( 1.087671128) 12-15 2.575848805 15-21 2.190625232 16-17 2.057276986 16-18 2.061484478 16-19 2.059357792 ( 1.363080481) ( 1.159228946) ( 1.088664094) ( 1.090890602) ( 1.089765209) 20-21 2.615499573 ( 1.384062764) Bond angles 1- 5- 6 111.33709238 1- 5-16 111.24332964 1- 5-20 102.43093870 2- 1- 3 108.62727484 2-1-4 108.51299965 2-1-5 109.73978261 3-1-4 108.33013156 3-1-5 111.36361732 4-1-5 110.19921126 5-6-7 109.43283386 5-6-8 107.44083289 5-6-9 114.15125313 5-16-17 110.14902800 5-16-18 110.10867973 5-16-19 110.59877980 5-20-21 110.77936186 6- 5-16 111.03139971 6- 5-20 110.48602929 6- 9-10 109.08117011 6- 9-11 110.23374614 6- 9-12 112.16321940 7- 6- 8 106.55196913 7- 6- 9 108.81872650 8- 6- 9 110.17120038 9-12-13 117.27263064 9-12-14 115.41385877 9-12-15 101.97006228 10- 9-11 106.38325217 10- 9-12 108.81555160 11- 9-12 109.98120045 12-15-21 160.86877401 13-12-14 113.60476384 13-12-15 104.47654992 14-12-15 101.09440777 15-21-20 102.84531189 16- 5-20 110.00888366 17-16-18 108.53892346 17-16-19 108.76329676 18-16-19 108.63097688 NUCLEAR CHARGE: 65 NUMBER OF PRIMITIVE AOS: 307 NUMBER OF SYMMETRY AOS: 299 NUMBER OF CONTRACTIONS: 177 ( 177A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 45 ( 45A ) NUCLEAR REPULSION ENERGY 428.50043462 Eigenvalues of metric 1 0.215E-02 0.274E-02 0.380E-02 0.418E-02 0.715E-02 0.784E-02 0.112E-01 0.131E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 478.151 MB (compressed) written to integral file ( 47.2%) Node minimum: 150.209 MB, node maximum: 164.889 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 41367378. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 3 SEGMENT LENGTH: 15995235 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 126422159. AND WROTE 38232422. INTEGRALS IN 110 RECORDS. CPU TIME: 2.01 SEC, REAL TIME: 3.15 SEC SORT2 READ 114637316. AND WROTE 124086381. INTEGRALS IN 1719 RECORDS. CPU TIME: 0.58 SEC, REAL TIME: 1.13 SEC Node minimum: 41356876. Node maximum: 41367378. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.30 500 610 700 900 950 970 1001 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 5 0.79 700 1000 520 2100 1001 GEOM BASIS MCVARS RHF BASIS PROGRAMS * TOTAL INT RHF INT CPU TIMES * 8.02 7.27 0.15 0.49 REAL TIME * 11.86 SEC DISK USED * 1.88 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: 33+ 32- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.30E-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: 177 Previous basis size: 53 Previous occupation: 33 Previous closed-shells: 32 Previous core-orbitals: 8 Present occupation: 33 Present closed-shells: 32 Present core-orbitals: 8 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999840 < 2.1| 2.1> = 0.999840 < 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> = 0.999829 < 9.1| 9.1> = 0.999665 <10.1|10.1> = 0.999673 <11.1|11.1> = 0.999843 <12.1|12.1> = 0.999796 <13.1|13.1> = 0.999868 <14.1|14.1> = 0.999830 <15.1|15.1> = 0.999719 <16.1|16.1> = 0.999321 <17.1|17.1> = 0.998790 <18.1|18.1> = 0.999003 <19.1|19.1> = 0.998765 <20.1|20.1> = 0.999165 <21.1|21.1> = 0.999593 <22.1|22.1> = 0.999213 <23.1|23.1> = 0.998929 <24.1|24.1> = 0.998628 <25.1|25.1> = 0.998863 <26.1|26.1> = 0.998033 <27.1|27.1> = 0.999152 <28.1|28.1> = 0.998926 <29.1|29.1> = 0.998989 <30.1|30.1> = 0.998322 <31.1|31.1> = 0.996609 <32.1|32.1> = 0.996852 <33.1|33.1> = 0.997003 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 -383.89223203 1128.606936 0.11333 -0.62349 0.41678 0 start 2 0.000D+00 0.109D-01 -384.28460940 1121.438337 0.13675 -0.51471 0.33235 1 diag,B 3 0.194D-01 0.239D-02 -384.31954527 1122.070429 -0.00346 -0.84272 0.46723 2 diag,B 4 0.598D-02 0.871D-03 -384.32548083 1121.679083 -0.03128 -0.84638 0.47363 3 diag,B 5 0.201D-02 0.314D-03 -384.32764352 1121.772942 -0.09740 -0.92764 0.49354 4 diag,B 6 0.924D-03 0.199D-03 -384.32888185 1121.855066 -0.14760 -0.96241 0.50905 5 diag,B 7 0.531D-03 0.141D-03 -384.32984711 1121.915347 -0.19722 -0.99410 0.51410 6 diag,B 8 0.356D-03 0.126D-03 -384.33157644 1122.059429 -0.30553 -1.04995 0.52991 7 orth 9 0.728D-03 0.882D-04 -384.33272345 1122.215478 -0.42842 -1.10642 0.54466 8 diag,B 10 0.864D-03 0.475D-04 -384.33276194 1122.242731 -0.44381 -1.11201 0.54614 9 diag,B 11 0.121D-03 0.384D-04 -384.33284740 1122.277833 -0.49011 -1.12916 0.55083 9 diag,B 12 0.356D-03 0.164D-04 -384.33285303 1122.277634 -0.48404 -1.12645 0.55020 9 diag,B 13 0.872D-04 0.517D-05 -384.33285385 1122.278978 -0.48727 -1.12733 0.55049 9 diag,B 14 0.280D-04 0.157D-05 -384.33285393 1122.279638 -0.48725 -1.12726 0.55051 9 diag,B 15 0.567D-05 0.751D-06 -384.33285395 1122.279461 -0.48726 -1.12725 0.55053 0 orth Final alpha occupancy: 33 Final beta occupancy: 32 !RHF STATE 1.1 Energy -384.332853953100 Nuclear energy 428.50043462 One-electron energy -1373.97301893 Two-electron energy 561.13973035 Virial quotient -1.00044050 !RHF STATE 1.1 Dipole moment -0.48725750 -1.12724938 0.55052868 Dipole moment /Debye -1.23840392 -2.86499448 1.39921269 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.594134 -20.593670 -11.284796 -11.260675 -11.244821 -11.233100 -11.221187 -11.213717 -1.467296 -1.182633 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.091511 -1.023025 -0.941245 -0.933320 -0.831990 -0.754963 -0.683380 -0.668263 -0.643015 -0.617036 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.597785 -0.576500 -0.569853 -0.537840 -0.535521 -0.530099 -0.509467 -0.505487 -0.490526 -0.463718 31.1 32.1 33.1 34.1 35.1 -0.434807 -0.415556 -0.391598 0.174655 0.195773 HOMO 33.1 -0.391598 = -10.6559eV LUMO 34.1 0.174655 = 4.7526eV LUMO-HOMO 0.566254 = 15.4085eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.30 500 610 700 900 950 970 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 1.71 700 1000 520 2100 1001 2101 GEOM BASIS MCVARS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT CPU TIMES * 14.77 6.75 7.27 0.15 0.49 REAL TIME * 19.85 SEC DISK USED * 1.89 GB SF USED * 0.13 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING BASIS = VDZ-F12 Recomputing integrals since basis changed Using spherical harmonics Library entry 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 3.112416382 -2.000093768 -1.674445198 2 H 1.00 4.218124112 -3.331737369 -0.559501560 3 H 1.00 1.833421462 -3.062356141 -2.889322915 4 H 1.00 4.396934530 -0.924135252 -2.870243793 5 C 6.00 1.668518847 -0.231698175 0.075518818 6 C 6.00 -0.402158460 -1.654763175 1.546319239 7 H 1.00 -0.866012646 -0.609377007 3.263439297 8 H 1.00 0.397439851 -3.455310213 2.152905761 9 C 6.00 -2.837799515 -2.100301466 0.035392846 10 H 1.00 -3.844232957 -3.720202008 0.837122539 11 H 1.00 -2.386929981 -2.601820279 -1.911608740 12 C 6.00 -4.558319690 0.162996049 0.082234560 13 H 1.00 -5.904116036 0.352663128 -1.454319895 14 H 1.00 -5.338289883 0.640144058 1.923062555 15 H 1.00 -2.900006851 2.102091477 -0.271183769 16 C 6.00 3.446667262 1.141235098 1.866370774 17 H 1.00 2.425952848 2.598151785 2.899775076 18 H 1.00 4.248518741 -0.186024226 3.224728291 19 H 1.00 4.986284772 2.024926474 0.822521173 20 O 8.00 0.550814361 1.542084133 -1.673145766 21 O 8.00 -1.019759318 3.216296859 -0.419691307 Bond lengths in Bohr (Angstrom) 1-2 2.058874347 1-3 2.059164205 1-4 2.058545088 1-5 2.876532134 5-6 2.911369503 ( 1.089509381) ( 1.089662767) ( 1.089335144) ( 1.522195246) ( 1.540630388) 5-16 2.872961589 5-20 2.730090625 6- 7 2.063127296 6- 8 2.061376797 6- 9 2.900646529 ( 1.520305795) ( 1.444701737) ( 1.091759944) ( 1.090833620) ( 1.534956034) 9-10 2.068757245 9-11 2.060490144 9-12 2.843395762 12-13 2.051375392 12-14 2.055400552 ( 1.094739185) ( 1.090364423) ( 1.504660233) ( 1.085541105) ( 1.087671128) 12-15 2.575848805 15-21 2.190625232 16-17 2.057276986 16-18 2.061484478 16-19 2.059357792 ( 1.363080481) ( 1.159228946) ( 1.088664094) ( 1.090890602) ( 1.089765209) 20-21 2.615499573 ( 1.384062764) Bond angles 1- 5- 6 111.33709238 1- 5-16 111.24332964 1- 5-20 102.43093870 2- 1- 3 108.62727484 2-1-4 108.51299965 2-1-5 109.73978261 3-1-4 108.33013156 3-1-5 111.36361732 4-1-5 110.19921126 5-6-7 109.43283386 5-6-8 107.44083289 5-6-9 114.15125313 5-16-17 110.14902800 5-16-18 110.10867973 5-16-19 110.59877980 5-20-21 110.77936186 6- 5-16 111.03139971 6- 5-20 110.48602929 6- 9-10 109.08117011 6- 9-11 110.23374614 6- 9-12 112.16321940 7- 6- 8 106.55196913 7- 6- 9 108.81872650 8- 6- 9 110.17120038 9-12-13 117.27263064 9-12-14 115.41385877 9-12-15 101.97006228 10- 9-11 106.38325217 10- 9-12 108.81555160 11- 9-12 109.98120045 12-15-21 160.86877401 13-12-14 113.60476384 13-12-15 104.47654992 14-12-15 101.09440777 15-21-20 102.84531189 16- 5-20 110.00888366 17-16-18 108.53892346 17-16-19 108.76329676 18-16-19 108.63097688 NUCLEAR CHARGE: 65 NUMBER OF PRIMITIVE AOS: 471 NUMBER OF SYMMETRY AOS: 455 NUMBER OF CONTRACTIONS: 357 ( 357A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 45 ( 45A ) NUCLEAR REPULSION ENERGY 428.50043462 Eigenvalues of metric 1 0.325E-04 0.643E-04 0.113E-03 0.146E-03 0.190E-03 0.231E-03 0.259E-03 0.398E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 8599.110 MB (compressed) written to integral file ( 48.5%) Node minimum: 2677.015 MB, node maximum: 3007.578 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 680630853. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 22 SEGMENT LENGTH: 31997262 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 2216058662. AND WROTE 627365230. INTEGRALS IN 1806 RECORDS. CPU TIME: 36.51 SEC, REAL TIME: 56.28 SEC SORT2 READ 1885379508. AND WROTE 2041828656. INTEGRALS IN 30636 RECORDS. CPU TIME: 10.06 SEC, REAL TIME: 17.92 SEC Node minimum: 680588251. Node maximum: 680630853. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 17.83 500 610 700 900 950 970 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 2.15 700 1000 520 2100 1001 2101 1002 GEOM BASIS MCVARS RHF BASIS RHF BASIS PROGRAMS * TOTAL INT RHF INT RHF INT CPU TIMES * 89.88 75.10 6.75 7.27 0.15 0.49 REAL TIME * 126.30 SEC DISK USED * 31.21 GB SF USED * 0.13 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 33+ 32- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.30E-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: 357 Previous basis size: 177 Previous occupation: 33 Previous closed-shells: 32 Previous core-orbitals: 8 Present occupation: 33 Present closed-shells: 32 Present core-orbitals: 8 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999998 < 2.1| 2.1> = 0.999998 < 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> = 0.999999 < 9.1| 9.1> = 0.999962 <10.1|10.1> = 0.999956 <11.1|11.1> = 0.999954 <12.1|12.1> = 0.999949 <13.1|13.1> = 0.999955 <14.1|14.1> = 0.999955 <15.1|15.1> = 0.999951 <16.1|16.1> = 0.999931 <17.1|17.1> = 0.999918 <18.1|18.1> = 0.999927 <19.1|19.1> = 0.999915 <20.1|20.1> = 0.999919 <21.1|21.1> = 0.999926 <22.1|22.1> = 0.999902 <23.1|23.1> = 0.999919 <24.1|24.1> = 0.999891 <25.1|25.1> = 0.999919 <26.1|26.1> = 0.999912 <27.1|27.1> = 0.999908 <28.1|28.1> = 0.999914 <29.1|29.1> = 0.999893 <30.1|30.1> = 0.999876 <31.1|31.1> = 0.999839 <32.1|32.1> = 0.999854 <33.1|33.1> = 0.999859 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 -384.39516027 1122.278509 -0.48564 -1.12819 0.55083 0 start 2 0.000D+00 0.272D-02 -384.43111203 1122.753910 -0.47895 -1.11400 0.52996 1 diag,B 3 0.905D-02 0.425D-03 -384.43325669 1122.458849 -0.48189 -1.12577 0.53469 2 diag,B 4 0.219D-02 0.902D-04 -384.43349313 1122.468635 -0.48653 -1.14579 0.54484 3 diag,B 5 0.541D-03 0.304D-04 -384.43352795 1122.413613 -0.48976 -1.15457 0.54830 4 diag,B 6 0.156D-03 0.120D-04 -384.43353561 1122.421526 -0.49274 -1.15966 0.55097 5 diag,B 7 0.661D-04 0.607D-05 -384.43353861 1122.424342 -0.49486 -1.16171 0.55136 6 diag,B 8 0.273D-04 0.429D-05 -384.43354095 1122.427087 -0.49734 -1.16321 0.55196 7 orth 9 0.175D-04 0.283D-05 -384.43354259 1122.431108 -0.50025 -1.16470 0.55228 8 diag,B 10 0.150D-04 0.163D-05 -384.43354313 1122.433307 -0.50251 -1.16563 0.55255 9 diag,B 11 0.106D-04 0.603D-06 -384.43354317 1122.433698 -0.50315 -1.16586 0.55262 9 diag,B 12 0.326D-05 0.267D-06 -384.43354317 1122.433838 -0.50326 -1.16588 0.55264 0 orth Final alpha occupancy: 33 Final beta occupancy: 32 !RHF STATE 1.1 Energy -384.433543174896 Nuclear energy 428.50043462 One-electron energy -1374.15089658 Two-electron energy 561.21691879 Virial quotient -1.00102692 !RHF STATE 1.1 Dipole moment -0.50325733 -1.16588229 0.55263567 Dipole moment /Debye -1.27906876 -2.96318311 1.40456776 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.595797 -20.593882 -11.285804 -11.258044 -11.241021 -11.229118 -11.214858 -11.207362 -1.466333 -1.182426 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.091141 -1.022850 -0.941006 -0.933189 -0.832478 -0.756215 -0.685393 -0.669833 -0.644912 -0.618836 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.599385 -0.579106 -0.571465 -0.540077 -0.537248 -0.531915 -0.511133 -0.506902 -0.492223 -0.465479 31.1 32.1 33.1 34.1 35.1 -0.437220 -0.417833 -0.396161 0.044884 0.051258 HOMO 33.1 -0.396161 = -10.7801eV LUMO 34.1 0.044884 = 1.2214eV LUMO-HOMO 0.441045 = 12.0014eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 17.83 500 610 700 900 950 970 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 5.77 700 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 * 194.68 104.80 75.10 6.75 7.27 0.15 0.49 REAL TIME * 252.30 SEC DISK USED * 31.27 GB SF USED * 0.51 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: 859 Basis set CC-PVDZ-F12/OPTRI generated. Number of basis functions: 814 Basis set AUG-CC-PVDZ/MP2FIT generated. Number of basis functions: 875 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.30D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 8 ( 8 ) Number of closed-shell orbitals: 24 ( 24 ) Number of active orbitals: 1 ( 1 ) Number of external orbitals: 324 ( 324 ) Memory could be reduced to 1423.30 Mwords without degradation in triples Number of N-1 electron functions: 49 Number of N-2 electron functions: 1176 Number of singly external CSFs: 15925 Number of doubly external CSFs: 93701400 Total number of CSFs: 93717325 Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Integral transformation finished. Total CPU: 208.14 sec, npass= 1 Memory used: 662.18 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= 1.69D-17, Step= 1.01D-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: 357 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 814 DF-basis CC-PVDZ/JKFIT loaded. Number of functions: 859 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 17.49 sec Construction of ABS: Pseudo-inverse stability 2.83E-10 Smallest eigenvalue of S 3.03E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 2.04E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 3.03E-05 (threshold= 3.03E-05, 0 functions deleted, 814 kept) Construction of CABS: Pseudo-inverse stability 5.55E-10 Smallest eigenvalue of S 1.75E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.75E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.75E-06 (threshold= 1.75E-06, 0 functions deleted, 814 kept) CPU time for basis constructions 1.39 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 2.10 sec TOTAL ALPHA BETA Singles Contributions MO -0.005183962 -0.002588296 -0.002595666 Singles Contributions CABS -0.016866331 -0.008645267 -0.008221064 Pure DF-RHF relaxation -0.016751679 CPU time for singles 5.19 sec AO(A)-basis ORBITAL loaded. Number of functions: 357 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 814 DF-basis AUG-CC-PVDZ/MP2FIT loaded. Number of functions: 875 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 355.05 sec CPU time for F12 matrices 113.35 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 1.43895818 -1.69823092 -386.14852578 -1.7150E+00 4.35E-01 4.93 1 1 1 0 0 2 1.43870438 -1.69757854 -386.14787340 6.5238E-04 1.10E-04 24.83 0 0 0 1 1 3 1.43895663 -1.69783998 -386.14813483 -2.6143E-04 5.57E-07 50.41 0 0 0 2 2 4 1.43896067 -1.69784102 -386.14813587 -1.0406E-06 2.22E-09 81.27 0 0 0 3 3 - - Continuing with F12/conv. amplitude coupling turned on. 5 1.44184767 -1.70697184 -386.15726669 -9.1319E-03 4.16E-04 106.25 1 1 1 1 1 6 1.44184556 -1.70697183 -386.15726669 6.8944E-09 1.30E-08 137.99 1 1 1 2 2 7 1.44184575 -1.70697193 -386.15726679 -1.0095E-07 1.75E-11 176.30 1 1 1 3 3 CPU time for iterative RMP2-F12 176.30 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.281417546 -0.247229956 -0.018017974 -0.016169616 RMP2-F12/3*C(FIX) -0.272286628 -0.240505927 -0.016759213 -0.015021489 RMP2-F12/3*C(DX) -0.274810955 -0.242965247 -0.016794277 -0.015051431 RMP2-F12/3*C(FIX,DX) -0.296809230 -0.264833414 -0.016869245 -0.015106571 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.420370426 -1.070448324 -0.179096235 -0.170825868 RMP2-F12/3C(FIX) -1.701787973 -1.317678280 -0.197114209 -0.186995484 RMP2-F12/3*C(FIX) -1.692657054 -1.310954250 -0.195855448 -0.185847357 RMP2-F12/3*C(DX) -1.695181381 -1.313413570 -0.195890512 -0.185877299 RMP2-F12/3*C(FIX,DX) -1.717179656 -1.335281738 -0.195965480 -0.185932438 Reference energy -384.433543174896 CABS relaxation correction to RHF -0.016751678856 New reference energy -384.450294853752 RMP2-F12 singles (MO) energy -0.005183961892 RMP2-F12 pair energy -1.701787972721 RMP2-F12 correlation energy -1.706971934613 RMP2-F12/3C(FIX) energy -386.157266788366 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.43399544 -1.42049643 -385.85403960 -1.42049643 -0.00493083 0.30D-04 0.19D-02 1 1 928.13 2 1.43842918 -1.42579126 -385.85933444 -0.00529484 -0.00000545 0.47D-06 0.23D-05 2 2 950.51 3 1.43852599 -1.42585259 -385.85939576 -0.00006133 -0.00000003 0.17D-07 0.76D-08 3 3 972.16 4 1.43852699 -1.42585234 -385.85939551 0.00000025 0.00000000 0.56D-09 0.29D-10 4 4 993.19 Norm of t1 vector: 0.05091969 S-energy: -0.00439433 T1 diagnostic: 0.00035015 Norm of t2 vector: 0.66025312 P-energy: -1.42145801 Alpha-Beta: -1.07215940 Alpha-Alpha: -0.17894652 Beta-Beta: -0.17035208 Spin contamination 0.00000000 Reference energy -384.450294853751 RHF-RMP2 correlation energy -1.425852336892 !RHF-RMP2 energy -385.876147190644 (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 1.43826992 -1.41060868 -385.84415185 -1.41060868 -0.04102504 0.76D-02 0.78D-02 1 1 2204.54 2 1.47412999 -1.44775348 -385.88129665 -0.03714480 -0.00354196 0.42D-03 0.11D-02 2 2 3391.47 3 1.48994363 -1.45580078 -385.88934396 -0.00804731 -0.00049636 0.37D-03 0.73D-04 3 3 4584.47 4 1.49750773 -1.45850807 -385.89205124 -0.00270728 -0.00013143 0.94D-04 0.24D-04 4 4 5831.15 5 1.50231280 -1.45910663 -385.89264980 -0.00059856 -0.00005541 0.66D-04 0.40D-05 5 5 7126.79 6 1.50639855 -1.45945571 -385.89299888 -0.00034908 -0.00001632 0.15D-04 0.24D-05 6 6 8747.36 7 1.50966407 -1.45971048 -385.89325365 -0.00025477 -0.00000348 0.34D-05 0.44D-06 6 1 11215.93 8 1.51056821 -1.45972809 -385.89327126 -0.00001761 -0.00000082 0.55D-06 0.17D-06 6 3 13522.94 9 1.51105119 -1.45978446 -385.89332763 -0.00005637 -0.00000017 0.16D-06 0.23D-07 6 2 15679.40 10 1.51105471 -1.45977291 -385.89331608 0.00001155 -0.00000004 0.33D-07 0.73D-08 6 5 17307.74 11 1.51114616 -1.45977817 -385.89332134 -0.00000526 -0.00000001 0.95D-08 0.15D-08 6 4 18777.78 12 1.51114085 -1.45977624 -385.89331941 0.00000193 0.00000000 0.43D-08 0.60D-09 6 6 20133.52 13 1.51114598 -1.45977595 -385.89331913 0.00000029 0.00000000 0.18D-08 0.26D-09 6 1 21828.41 Norm of t1 vector: 0.18410501 S-energy: -0.00519565 T1 diagnostic: 0.01751200 D1 diagnostic: 0.09609354 Norm of t2 vector: 0.69083379 P-energy: -1.45458030 Alpha-Beta: -1.13717224 Alpha-Alpha: -0.16233471 Beta-Beta: -0.15507334 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 21 1 1 0.05651015 24 1 1 0.09235731 Spin contamination 0.00000000 Memory could be reduced to 1557.97 Mwords without degradation in triples RESULTS ======= Reference energy -384.433543174895 CABS relaxation correction to RHF -0.016751678856 New reference energy -384.450294853751 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.005195650177 RCCSD-F12a pair energy -1.726552610583 RCCSD-F12a correlation energy -1.731748260760 Triples (T) contribution -0.060872791541 Total correlation energy -1.792621052300 RHF-RCCSD-F12a energy -386.182043114511 RHF-RCCSD[T]-F12a energy -386.245694046327 RHF-RCCSD-T-F12a energy -386.241988322791 !RHF-RCCSD(T)-F12a energy -386.242915906052 Program statistics: Available memory in ccsd: 1994994650 Min. memory needed in ccsd: 257323682 Max. memory used in ccsd: 378368707 Max. memory used in cckext: 306488757 (13 integral passes) Max. memory used in cckint: 662176354 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 17.85 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 960(1) T V H0 H01 AOSYM SMH MOLCAS OPER ABASIS 2 9 7.30 700 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 * 88139.44 87944.76 104.80 75.10 6.75 7.27 0.15 0.49 REAL TIME * 95995.93 SEC DISK USED * 67.00 GB SF USED * 83.60 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -386.24291591 -384.43354317 -384.33285395 -379.58698249 ********************************************************************************************************************************** Variable memory released