Primary working directories : /scratch/8073228 Secondary working directories : /scratch/8073228 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/23-hp/rs/ts-16ooh/avtz/f12/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/23-hp/rs/ts-16ooh/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 node229.cluster 7 Number of processes for MPI-2 version of Molpro: nprocs(total)= 8 nprocs(compute)= 7 nprocs(helper)= 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) Using customized tuning parameters: mindgm=20; mindgv=20; mindgc=8; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=sf geometry={angstrom C -0.6764715998 2.1767138583 0.4793763263 H -0.4878823104 1.8975620559 1.5152364482 H 0.1111108056 2.8491547762 0.1449304756 H -1.624076335 2.7098513514 0.4307241959 C -0.7371756364 0.9515209229 -0.4062771814 H -0.9101614112 1.2360818414 -1.4479338469 C 0.4704279798 0.0090794438 -0.3193769042 H 0.4980525545 -0.6407751217 -1.1935382505 C 1.8146397919 0.6848863976 -0.137644772 H 1.8312553006 1.193716481 0.8275114677 H 1.9051687417 1.4607523963 -0.9018076142 C 2.9779857719 -0.2921117729 -0.2391810839 H 3.0078636762 -0.7645157875 -1.2217895662 H 3.9265602006 0.2193694708 -0.0825658221 H 2.8900696249 -1.0787075053 0.508927739 O -1.9046287045 0.2384896646 0.0662026326 O -2.1009635325 -0.9148996311 -0.617184612 H -1.272990794 -1.650744313 -0.1623763194 O 0.2297975614 -0.855850009 0.819783126 O -0.3188926855 -2.0267245197 0.4069135614 } 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= 0.59 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/node229.cluster(x86_64) 64 bit mpp version DATE: 08-Nov-17 TIME: 11:33:47 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 1820000000 words, buffer space 230000 words SETTING BASIS = STO-3G Recomputing integrals since basis changed Using spherical harmonics Library entry 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 -1.278346059 4.113393059 0.905889971 2 H 1.00 -0.921963951 3.585872603 2.863381911 3 H 1.00 0.209968993 5.384122233 0.273878907 4 H 1.00 -3.069059490 5.120876911 0.813950768 5 C 6.00 -1.393060064 1.798113953 -0.767752606 6 H 1.00 -1.719955803 2.335856156 -2.736198427 7 C 6.00 0.888980046 0.017157662 -0.603534882 8 H 1.00 0.941182927 -1.210889492 -2.255460421 9 C 6.00 3.429172234 1.294247723 -0.260110923 10 H 1.00 3.460570995 2.255797228 1.563770045 11 H 1.00 3.600247156 2.760421975 -1.704169414 12 C 6.00 5.627577532 -0.552011251 -0.451986744 13 H 1.00 5.684038589 -1.444725462 -2.308847670 14 H 1.00 7.420123418 0.414548221 -0.156026792 15 H 1.00 5.461440092 -2.038461761 0.961734047 16 O 8.00 -3.599226634 0.450680151 0.125104845 17 O 8.00 -3.970245689 -1.728909741 -1.166309889 18 H 1.00 -2.405603968 -3.119454665 -0.306846774 19 O 8.00 0.434254457 -1.617322127 1.549165595 20 O 8.00 -0.602619841 -3.829954286 0.768955190 Bond lengths in Bohr (Angstrom) 1-2 2.058412188 1-3 2.056519466 1-4 2.056728256 1-5 2.859153042 5-6 2.066592957 ( 1.089264817) ( 1.088263231) ( 1.088373718) ( 1.512998627) ( 1.093593893) 5- 7 2.899393011 5-16 2.734948484 7- 8 2.059049038 7- 9 2.863821815 7-19 2.740879218 ( 1.534292701) ( 1.447272406) ( 1.089601823) ( 1.515469235) ( 1.450410815) 9-10 2.062063315 9-11 2.065003267 9-12 2.877233807 12-13 2.061082000 12-14 2.057923774 ( 1.091196910) ( 1.092752666) ( 1.522566556) ( 1.090677620) ( 1.089006359) 12-15 2.058092137 16-17 2.560472466 17-18 2.262829146 18-20 2.216508818 19-20 2.565068743 ( 1.089095453) ( 1.354943673) ( 1.197437612) ( 1.172925950) ( 1.357375919) Bond angles 1- 5- 6 110.68312710 1- 5- 7 115.63739904 1- 5-16 103.89957252 2- 1- 3 108.98425025 2-1-4 108.58961110 2-1-5 110.85989603 3-1-4 108.28153313 3-1-5 110.45711297 4- 1- 5 109.60713451 5- 7- 8 109.92948593 5- 7- 9 115.53129564 5- 7-19 106.27236048 5-16-17 111.81527857 6- 5- 7 109.77221951 6- 5-16 108.15307748 7- 5-16 108.28747285 7- 9-10 109.11809204 7- 9-11 107.83311586 7- 9-12 112.55548638 7-19-20 110.03338407 8- 7- 9 109.85763107 8- 7-19 106.17996799 9- 7-19 108.59648381 9-12-13 111.03512573 9-12-14 110.76690061 9-12-15 110.85249102 10- 9-11 106.62964518 10- 9-12 110.27753811 11- 9-12 110.22237261 13-12-14 108.00707187 13-12-15 107.95270646 14-12-15 108.10439963 16-17-18 103.37616809 17-18-20 160.69682202 18-20-19 101.53331781 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 168 NUMBER OF SYMMETRY AOS: 168 NUMBER OF CONTRACTIONS: 56 ( 56A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 47 ( 47A ) NUCLEAR REPULSION ENERGY 520.91579015 Eigenvalues of metric 1 0.199E+00 0.211E+00 0.233E+00 0.257E+00 0.292E+00 0.339E+00 0.350E+00 0.351E+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 ( 75.3%) Node minimum: 0.786 MB, node maximum: 1.311 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 182742. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 182742 RECORD LENGTH: 524288 Memory used in sort: 0.74 MW SORT1 READ 1402832. AND WROTE 162991. INTEGRALS IN 1 RECORDS. CPU TIME: 0.05 SEC, REAL TIME: 0.08 SEC SORT2 READ 1139641. AND WROTE 1274406. INTEGRALS IN 35 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 SEC Node minimum: 181374. Node maximum: 182742. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 7.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER PROGRAMS * TOTAL INT CPU TIMES * 0.62 0.46 REAL TIME * 1.75 SEC DISK USED * 33.80 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 37+ 36- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.46E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 37 Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -488.58575719 1398.780400 1.15104 1.89254 -0.85421 0 start 2 0.000D+00 0.645D-02 -488.64176838 1397.765755 0.91440 1.17017 -0.72526 1 diag,B 3 0.969D-02 0.227D-02 -488.65349983 1396.994073 0.74783 0.93935 -0.62829 2 diag,B 4 0.406D-02 0.102D-02 -488.65929870 1396.685355 0.65520 0.81880 -0.61877 3 diag,B 5 0.268D-02 0.665D-03 -488.66318827 1396.582769 0.62146 0.79878 -0.62729 4 diag,B 6 0.226D-02 0.452D-03 -488.66596966 1396.504013 0.59721 0.81255 -0.64053 5 diag,B 7 0.277D-02 0.232D-03 -488.66655677 1396.521823 0.58331 0.82307 -0.65227 6 fixocc 8 0.940D-03 0.190D-03 -488.66717045 1396.493634 0.55806 0.84465 -0.66039 7 diag,B 9 0.126D-02 0.166D-03 -488.66774406 1396.525377 0.51511 0.86607 -0.68597 8 diag,B 10 0.137D-02 0.132D-03 -488.66815101 1396.513131 0.47421 0.89099 -0.70211 9 orth 11 0.132D-02 0.106D-03 -488.66831822 1396.532871 0.44025 0.90742 -0.71875 9 diag,B 12 0.588D-03 0.103D-03 -488.66852319 1396.539667 0.40168 0.92808 -0.73427 9 diag,B 13 0.911D-03 0.776D-04 -488.66867941 1396.561431 0.35586 0.95226 -0.75514 9 diag,B 14 0.111D-02 0.378D-04 -488.66870851 1396.574376 0.33622 0.96226 -0.76483 9 diag,B 15 0.461D-03 0.223D-04 -488.66871514 1396.576798 0.33064 0.96464 -0.76713 9 diag,B 16 0.132D-03 0.178D-04 -488.66872062 1396.577819 0.32877 0.96506 -0.76789 9 diag,B 17 0.116D-03 0.140D-04 -488.66872603 1396.578972 0.32705 0.96588 -0.76869 9 diag,B 18 0.163D-03 0.134D-04 -488.66873162 1396.581422 0.32267 0.96836 -0.77079 9 diag,B 19 0.204D-03 0.829D-05 -488.66873515 1396.583931 0.32165 0.96901 -0.77146 9 diag,B 20 0.248D-03 0.642D-05 -488.66873595 1396.584941 0.31883 0.97074 -0.77272 9 orth 21 0.110D-03 0.246D-05 -488.66873607 1396.584934 0.31891 0.97071 -0.77270 9 diag,B 22 0.426D-04 0.136D-05 -488.66873609 1396.584980 0.31840 0.97100 -0.77292 9 diag,B 23 0.172D-04 0.455D-06 -488.66873609 1396.584982 0.31831 0.97103 -0.77293 9 diag,B 24 0.456D-05 0.184D-06 -488.66873609 1396.584977 0.31835 0.97101 -0.77292 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -488.668736094523 Nuclear energy 520.91579015 One-electron energy -1707.87701451 Two-electron energy 698.29248827 Virial quotient -1.00909121 !RHF STATE 1.1 Dipole moment 0.31834579 0.97100923 -0.77292045 Dipole moment /Debye 0.80910130 2.46789764 -1.96443917 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.380093 -20.371576 -20.304901 -20.286448 -11.131409 -11.112023 -11.064829 -11.064545 -11.044459 -1.475108 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.407851 -1.170554 -1.084687 -1.016030 -0.977987 -0.897258 -0.822276 -0.744448 -0.691499 -0.637514 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.614357 -0.596183 -0.576659 -0.553205 -0.533142 -0.526555 -0.506873 -0.501942 -0.484973 -0.471122 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.464757 -0.456788 -0.425088 -0.392888 -0.346166 -0.311142 -0.397365 0.445107 0.500848 HOMO 37.1 -0.397365 = -10.8129eV LUMO 38.1 0.445107 = 12.1120eV LUMO-HOMO 0.842472 = 22.9248eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 7.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 4 0.71 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL RHF INT CPU TIMES * 0.78 0.16 0.46 REAL TIME * 2.29 SEC DISK USED * 98.20 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 -1.278346059 4.113393059 0.905889971 2 H 1.00 -0.921963951 3.585872603 2.863381911 3 H 1.00 0.209968993 5.384122233 0.273878907 4 H 1.00 -3.069059490 5.120876911 0.813950768 5 C 6.00 -1.393060064 1.798113953 -0.767752606 6 H 1.00 -1.719955803 2.335856156 -2.736198427 7 C 6.00 0.888980046 0.017157662 -0.603534882 8 H 1.00 0.941182927 -1.210889492 -2.255460421 9 C 6.00 3.429172234 1.294247723 -0.260110923 10 H 1.00 3.460570995 2.255797228 1.563770045 11 H 1.00 3.600247156 2.760421975 -1.704169414 12 C 6.00 5.627577532 -0.552011251 -0.451986744 13 H 1.00 5.684038589 -1.444725462 -2.308847670 14 H 1.00 7.420123418 0.414548221 -0.156026792 15 H 1.00 5.461440092 -2.038461761 0.961734047 16 O 8.00 -3.599226634 0.450680151 0.125104845 17 O 8.00 -3.970245689 -1.728909741 -1.166309889 18 H 1.00 -2.405603968 -3.119454665 -0.306846774 19 O 8.00 0.434254457 -1.617322127 1.549165595 20 O 8.00 -0.602619841 -3.829954286 0.768955190 Bond lengths in Bohr (Angstrom) 1-2 2.058412188 1-3 2.056519466 1-4 2.056728256 1-5 2.859153042 5-6 2.066592957 ( 1.089264817) ( 1.088263231) ( 1.088373718) ( 1.512998627) ( 1.093593893) 5- 7 2.899393011 5-16 2.734948484 7- 8 2.059049038 7- 9 2.863821815 7-19 2.740879218 ( 1.534292701) ( 1.447272406) ( 1.089601823) ( 1.515469235) ( 1.450410815) 9-10 2.062063315 9-11 2.065003267 9-12 2.877233807 12-13 2.061082000 12-14 2.057923774 ( 1.091196910) ( 1.092752666) ( 1.522566556) ( 1.090677620) ( 1.089006359) 12-15 2.058092137 16-17 2.560472466 17-18 2.262829146 18-20 2.216508818 19-20 2.565068743 ( 1.089095453) ( 1.354943673) ( 1.197437612) ( 1.172925950) ( 1.357375919) Bond angles 1- 5- 6 110.68312710 1- 5- 7 115.63739904 1- 5-16 103.89957252 2- 1- 3 108.98425025 2-1-4 108.58961110 2-1-5 110.85989603 3-1-4 108.28153313 3-1-5 110.45711297 4- 1- 5 109.60713451 5- 7- 8 109.92948593 5- 7- 9 115.53129564 5- 7-19 106.27236048 5-16-17 111.81527857 6- 5- 7 109.77221951 6- 5-16 108.15307748 7- 5-16 108.28747285 7- 9-10 109.11809204 7- 9-11 107.83311586 7- 9-12 112.55548638 7-19-20 110.03338407 8- 7- 9 109.85763107 8- 7-19 106.17996799 9- 7-19 108.59648381 9-12-13 111.03512573 9-12-14 110.76690061 9-12-15 110.85249102 10- 9-11 106.62964518 10- 9-12 110.27753811 11- 9-12 110.22237261 13-12-14 108.00707187 13-12-15 107.95270646 14-12-15 108.10439963 16-17-18 103.37616809 17-18-20 160.69682202 18-20-19 101.53331781 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 320 NUMBER OF SYMMETRY AOS: 311 NUMBER OF CONTRACTIONS: 181 ( 181A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 47 ( 47A ) NUCLEAR REPULSION ENERGY 520.91579015 Eigenvalues of metric 1 0.154E-02 0.298E-02 0.437E-02 0.515E-02 0.817E-02 0.104E-01 0.110E-01 0.124E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 475.791 MB (compressed) written to integral file ( 44.4%) Node minimum: 64.750 MB, node maximum: 70.779 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 19386367. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15991171 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 134147899. AND WROTE 16915187. INTEGRALS IN 50 RECORDS. CPU TIME: 1.97 SEC, REAL TIME: 2.41 SEC SORT2 READ 118146810. AND WROTE 135655156. INTEGRALS IN 1890 RECORDS. CPU TIME: 0.25 SEC, REAL TIME: 0.41 SEC Node minimum: 19372249. Node maximum: 19386367. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.09 500 610 700 900 950 970 1001 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 5 0.79 700 1000 520 2100 1001 GEOM BASIS MCVARS RHF BASIS PROGRAMS * TOTAL INT RHF INT CPU TIMES * 4.60 3.82 0.16 0.46 REAL TIME * 7.17 SEC DISK USED * 1.95 GB SF USED * 0.01 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 37+ 36- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.46E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 181 Previous basis size: 56 Previous occupation: 37 Previous closed-shells: 36 Previous core-orbitals: 9 Present occupation: 37 Present closed-shells: 36 Present core-orbitals: 9 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999840 < 2.1| 2.1> = 0.999840 < 3.1| 3.1> = 0.999840 < 4.1| 4.1> = 0.999840 < 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> = 0.999605 <11.1|11.1> = 0.999632 <12.1|12.1> = 0.999622 <13.1|13.1> = 0.999550 <14.1|14.1> = 0.999755 <15.1|15.1> = 0.999774 <16.1|16.1> = 0.999726 <17.1|17.1> = 0.999645 <18.1|18.1> = 0.999349 <19.1|19.1> = 0.998208 <20.1|20.1> = 0.998094 <21.1|21.1> = 0.998562 <22.1|22.1> = 0.998392 <23.1|23.1> = 0.998232 <24.1|24.1> = 0.998249 <25.1|25.1> = 0.997823 <26.1|26.1> = 0.998788 <27.1|27.1> = 0.998893 <28.1|28.1> = 0.997697 <29.1|29.1> = 0.998536 <30.1|30.1> = 0.997666 <31.1|31.1> = 0.998166 <32.1|32.1> = 0.997971 <33.1|33.1> = 0.997846 <34.1|34.1> = 0.996126 <35.1|35.1> = 0.996461 <36.1|36.1> = 0.995779 <37.1|37.1> = 0.995764 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -494.31444875 1403.592316 0.36243 0.98909 -0.81016 0 start 2 0.000D+00 0.124D-01 -494.85682094 1392.167563 0.31217 0.91839 -0.63798 1 diag,B 3 0.200D-01 0.271D-02 -494.90217572 1392.947230 0.39043 1.17967 -0.87683 2 diag,B 4 0.600D-02 0.943D-03 -494.91036655 1392.359695 0.42884 1.24076 -0.87038 3 diag,B 5 0.221D-02 0.364D-03 -494.91229088 1392.395653 0.44416 1.31673 -0.91465 4 diag,B 6 0.937D-03 0.157D-03 -494.91277318 1392.404053 0.45499 1.35815 -0.91907 5 diag,B 7 0.471D-03 0.691D-04 -494.91290502 1392.419483 0.45021 1.37459 -0.92777 6 diag,B 8 0.173D-03 0.414D-04 -494.91300066 1392.425728 0.44149 1.38758 -0.93219 7 orth 9 0.124D-03 0.317D-04 -494.91308147 1392.436894 0.42887 1.39787 -0.93807 8 diag,B 10 0.129D-03 0.239D-04 -494.91316036 1392.442615 0.40869 1.40978 -0.94692 9 diag,B 11 0.176D-03 0.169D-04 -494.91319455 1392.443940 0.39704 1.41593 -0.95186 9 diag,B 12 0.104D-03 0.139D-04 -494.91321840 1392.448298 0.38964 1.41950 -0.95545 9 diag,B 13 0.747D-04 0.125D-04 -494.91324773 1392.450023 0.38198 1.42363 -0.95914 9 diag,B 14 0.993D-04 0.108D-04 -494.91328375 1392.456960 0.37221 1.42902 -0.96444 9 diag,B 15 0.147D-03 0.916D-05 -494.91330277 1392.459231 0.36835 1.43107 -0.96667 9 diag,B 16 0.865D-04 0.828D-05 -494.91332547 1392.461613 0.36356 1.43377 -0.96963 9 diag,B 17 0.119D-03 0.723D-05 -494.91334867 1392.464097 0.35975 1.43627 -0.97219 9 diag,B 18 0.145D-03 0.578D-05 -494.91337233 1392.467208 0.35265 1.44110 -0.97668 9 orth 19 0.230D-03 0.361D-05 -494.91337910 1392.469996 0.34840 1.44411 -0.97925 9 diag,B 20 0.135D-03 0.222D-05 -494.91338078 1392.470580 0.34731 1.44524 -0.98008 9 diag,B 21 0.744D-04 0.107D-05 -494.91338092 1392.470827 0.34710 1.44556 -0.98033 9 diag,B 22 0.180D-04 0.543D-06 -494.91338095 1392.470945 0.34696 1.44572 -0.98043 9 diag,B 23 0.835D-05 0.320D-06 -494.91338095 1392.470940 0.34705 1.44572 -0.98038 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -494.913380954882 Nuclear energy 520.91579015 One-electron energy -1712.06464122 Two-electron energy 696.23547012 Virial quotient -1.00018939 !RHF STATE 1.1 Dipole moment 0.34704899 1.44572246 -0.98037873 Dipole moment /Debye 0.88205277 3.67441929 -2.49171096 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.704222 -20.683283 -20.603054 -20.596185 -11.319441 -11.297548 -11.247318 -11.243806 -11.225593 -1.569592 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.484889 -1.254227 -1.162505 -1.072008 -1.029414 -0.944107 -0.869566 -0.799417 -0.772938 -0.718834 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.702343 -0.664741 -0.646015 -0.620886 -0.602444 -0.588835 -0.576675 -0.565550 -0.547218 -0.540489 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.526775 -0.501116 -0.499075 -0.484637 -0.445649 -0.413971 -0.544964 0.165248 0.195708 HOMO 37.1 -0.544964 = -14.8292eV LUMO 38.1 0.165248 = 4.4966eV LUMO-HOMO 0.710212 = 19.3258eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.09 500 610 700 900 950 970 1001 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 6 1.75 700 1000 520 2100 1001 2101 GEOM BASIS MCVARS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT CPU TIMES * 9.39 4.79 3.82 0.16 0.46 REAL TIME * 12.48 SEC DISK USED * 1.99 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 -1.278346059 4.113393059 0.905889971 2 H 1.00 -0.921963951 3.585872603 2.863381911 3 H 1.00 0.209968993 5.384122233 0.273878907 4 H 1.00 -3.069059490 5.120876911 0.813950768 5 C 6.00 -1.393060064 1.798113953 -0.767752606 6 H 1.00 -1.719955803 2.335856156 -2.736198427 7 C 6.00 0.888980046 0.017157662 -0.603534882 8 H 1.00 0.941182927 -1.210889492 -2.255460421 9 C 6.00 3.429172234 1.294247723 -0.260110923 10 H 1.00 3.460570995 2.255797228 1.563770045 11 H 1.00 3.600247156 2.760421975 -1.704169414 12 C 6.00 5.627577532 -0.552011251 -0.451986744 13 H 1.00 5.684038589 -1.444725462 -2.308847670 14 H 1.00 7.420123418 0.414548221 -0.156026792 15 H 1.00 5.461440092 -2.038461761 0.961734047 16 O 8.00 -3.599226634 0.450680151 0.125104845 17 O 8.00 -3.970245689 -1.728909741 -1.166309889 18 H 1.00 -2.405603968 -3.119454665 -0.306846774 19 O 8.00 0.434254457 -1.617322127 1.549165595 20 O 8.00 -0.602619841 -3.829954286 0.768955190 Bond lengths in Bohr (Angstrom) 1-2 2.058412188 1-3 2.056519466 1-4 2.056728256 1-5 2.859153042 5-6 2.066592957 ( 1.089264817) ( 1.088263231) ( 1.088373718) ( 1.512998627) ( 1.093593893) 5- 7 2.899393011 5-16 2.734948484 7- 8 2.059049038 7- 9 2.863821815 7-19 2.740879218 ( 1.534292701) ( 1.447272406) ( 1.089601823) ( 1.515469235) ( 1.450410815) 9-10 2.062063315 9-11 2.065003267 9-12 2.877233807 12-13 2.061082000 12-14 2.057923774 ( 1.091196910) ( 1.092752666) ( 1.522566556) ( 1.090677620) ( 1.089006359) 12-15 2.058092137 16-17 2.560472466 17-18 2.262829146 18-20 2.216508818 19-20 2.565068743 ( 1.089095453) ( 1.354943673) ( 1.197437612) ( 1.172925950) ( 1.357375919) Bond angles 1- 5- 6 110.68312710 1- 5- 7 115.63739904 1- 5-16 103.89957252 2- 1- 3 108.98425025 2-1-4 108.58961110 2-1-5 110.85989603 3-1-4 108.28153313 3-1-5 110.45711297 4- 1- 5 109.60713451 5- 7- 8 109.92948593 5- 7- 9 115.53129564 5- 7-19 106.27236048 5-16-17 111.81527857 6- 5- 7 109.77221951 6- 5-16 108.15307748 7- 5-16 108.28747285 7- 9-10 109.11809204 7- 9-11 107.83311586 7- 9-12 112.55548638 7-19-20 110.03338407 8- 7- 9 109.85763107 8- 7-19 106.17996799 9- 7-19 108.59648381 9-12-13 111.03512573 9-12-14 110.76690061 9-12-15 110.85249102 10- 9-11 106.62964518 10- 9-12 110.27753811 11- 9-12 110.22237261 13-12-14 108.00707187 13-12-15 107.95270646 14-12-15 108.10439963 16-17-18 103.37616809 17-18-20 160.69682202 18-20-19 101.53331781 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 490 NUMBER OF SYMMETRY AOS: 472 NUMBER OF CONTRACTIONS: 369 ( 369A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 47 ( 47A ) NUCLEAR REPULSION ENERGY 520.91579015 Eigenvalues of metric 1 0.296E-04 0.750E-04 0.115E-03 0.191E-03 0.212E-03 0.264E-03 0.280E-03 0.374E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 9085.387 MB (compressed) written to integral file ( 44.8%) Node minimum: 1264.321 MB, node maximum: 1327.759 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 332889396. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 11 SEGMENT LENGTH: 31995432 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 2533696071. AND WROTE 294214715. INTEGRALS IN 847 RECORDS. CPU TIME: 33.90 SEC, REAL TIME: 43.30 SEC SORT2 READ 2049976238. AND WROTE 2330089245. INTEGRALS IN 33796 RECORDS. CPU TIME: 4.25 SEC, REAL TIME: 6.41 SEC Node minimum: 332840636. Node maximum: 332899149. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 12.89 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 7 2.21 700 1000 520 2100 1001 2101 1002 GEOM BASIS MCVARS RHF BASIS RHF BASIS PROGRAMS * TOTAL INT RHF INT RHF INT CPU TIMES * 59.21 49.82 4.79 3.82 0.16 0.46 REAL TIME * 74.85 SEC DISK USED * 33.64 GB SF USED * 0.13 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 37+ 36- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.46E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 369 Previous basis size: 181 Previous occupation: 37 Previous closed-shells: 36 Previous core-orbitals: 9 Present occupation: 37 Present closed-shells: 36 Present core-orbitals: 9 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999998 < 2.1| 2.1> = 0.999998 < 3.1| 3.1> = 0.999998 < 4.1| 4.1> = 0.999998 < 5.1| 5.1> = 0.999999 < 6.1| 6.1> = 0.999999 < 7.1| 7.1> = 0.999999 < 8.1| 8.1> = 0.999999 < 9.1| 9.1> = 0.999999 <10.1|10.1> = 0.999957 <11.1|11.1> = 0.999958 <12.1|12.1> = 0.999951 <13.1|13.1> = 0.999951 <14.1|14.1> = 0.999945 <15.1|15.1> = 0.999946 <16.1|16.1> = 0.999947 <17.1|17.1> = 0.999942 <18.1|18.1> = 0.999937 <19.1|19.1> = 0.999902 <20.1|20.1> = 0.999885 <21.1|21.1> = 0.999882 <22.1|22.1> = 0.999905 <23.1|23.1> = 0.999909 <24.1|24.1> = 0.999902 <25.1|25.1> = 0.999886 <26.1|26.1> = 0.999904 <27.1|27.1> = 0.999902 <28.1|28.1> = 0.999889 <29.1|29.1> = 0.999907 <30.1|30.1> = 0.999866 <31.1|31.1> = 0.999897 <32.1|32.1> = 0.999899 <33.1|33.1> = 0.999865 <34.1|34.1> = 0.999883 <35.1|35.1> = 0.999840 <36.1|36.1> = 0.999829 <37.1|37.1> = 0.999839 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 -494.99485787 1392.473121 0.34933 1.44819 -0.98007 0 start 2 0.000D+00 0.301D-02 -495.04534856 1393.158016 0.34141 1.43090 -0.92511 1 diag,B 3 0.849D-02 0.475D-03 -495.04853893 1392.789261 0.33095 1.44365 -0.93905 2 diag,B 4 0.217D-02 0.105D-03 -495.04889665 1392.740555 0.33208 1.46331 -0.95419 3 diag,B 5 0.562D-03 0.352D-04 -495.04894891 1392.668306 0.33163 1.47715 -0.96008 4 diag,B 6 0.181D-03 0.151D-04 -495.04896036 1392.668180 0.33098 1.48275 -0.96407 5 diag,B 7 0.679D-04 0.823D-05 -495.04896694 1392.668817 0.32905 1.48727 -0.96557 6 diag,B 8 0.344D-04 0.630D-05 -495.04897324 1392.670432 0.32597 1.49042 -0.96745 7 orth 9 0.231D-04 0.496D-05 -495.04897998 1392.672673 0.32163 1.49322 -0.96944 8 diag,B 10 0.242D-04 0.405D-05 -495.04898631 1392.674411 0.31706 1.49555 -0.97165 9 diag,B 11 0.259D-04 0.349D-05 -495.04899018 1392.675056 0.31457 1.49683 -0.97288 9 diag,B 12 0.168D-04 0.323D-05 -495.04899394 1392.676178 0.31284 1.49769 -0.97393 9 diag,B 13 0.162D-04 0.308D-05 -495.04900004 1392.677473 0.31056 1.49894 -0.97531 9 diag,B 14 0.271D-04 0.281D-05 -495.04901199 1392.680155 0.30581 1.50175 -0.97834 9 diag,B 15 0.623D-04 0.235D-05 -495.04902128 1392.683044 0.30150 1.50443 -0.98118 9 diag,B 16 0.633D-04 0.188D-05 -495.04902809 1392.685362 0.29657 1.50746 -0.98433 9 diag,B 17 0.690D-04 0.133D-05 -495.04903140 1392.688049 0.29247 1.50998 -0.98703 9 diag,B 18 0.633D-04 0.685D-06 -495.04903193 1392.689006 0.29051 1.51111 -0.98822 9 orth 19 0.290D-04 0.352D-06 -495.04903197 1392.689197 0.29009 1.51135 -0.98847 9 diag,B 20 0.768D-05 0.215D-06 -495.04903198 1392.689105 0.29020 1.51135 -0.98838 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -495.049031977790 Nuclear energy 520.91579015 One-electron energy -1712.30937476 Two-electron energy 696.34455264 Virial quotient -1.00098076 !RHF STATE 1.1 Dipole moment 0.29020216 1.51135446 -0.98838296 Dipole moment /Debye 0.73757200 3.84122827 -2.51205437 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.708610 -20.687762 -20.602315 -20.593098 -11.319406 -11.296230 -11.241351 -11.238756 -11.218204 -1.569334 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.481487 -1.254590 -1.160863 -1.071093 -1.028965 -0.943682 -0.869636 -0.799555 -0.776216 -0.720659 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.706188 -0.665690 -0.647465 -0.622489 -0.604223 -0.589799 -0.579182 -0.567631 -0.549077 -0.544011 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.527393 -0.501914 -0.498527 -0.485628 -0.445881 -0.413920 -0.558562 0.042128 0.052654 HOMO 37.1 -0.558562 = -15.1992eV LUMO 38.1 0.042128 = 1.1464eV LUMO-HOMO 0.600690 = 16.3456eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 12.89 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 8 6.07 700 1000 520 2100 1001 2101 1002 2102 GEOM BASIS MCVARS RHF BASIS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT RHF INT CPU TIMES * 139.68 80.46 49.82 4.79 3.82 0.16 0.46 REAL TIME * 162.78 SEC DISK USED * 33.80 GB SF USED * 0.55 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * CCSD (Restricted open-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Density fitting integral evaluation by F.R. Manby, 2003,2007, G. Knizia, 2010 Basis set CC-PVDZ/JKFIT generated. Number of basis functions: 883 Basis set CC-PVDZ-F12/OPTRI generated. Number of basis functions: 836 Basis set AUG-CC-PVDZ/MP2FIT generated. Number of basis functions: 901 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.46D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 9 ( 9 ) Number of closed-shell orbitals: 27 ( 27 ) Number of active orbitals: 1 ( 1 ) Number of external orbitals: 332 ( 332 ) Number of N-1 electron functions: 55 Number of N-2 electron functions: 1485 Number of singly external CSFs: 18315 Number of doubly external CSFs: 124129746 Total number of CSFs: 124148061 Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Integral transformation finished. Total CPU: 218.68 sec, npass= 1 Memory used: 821.42 MW Geminal basis: OPTFULL GEM_TYPE=SLATER BETA=0.9 NGEM=6 Optimizing Gaussian exponents for each gem_beta Geminal optimization for beta= 0.9000 Weight function: m=0, omega= 1.3652 Augmented Hessian optimization of geminal fit. Trust ratio= 0.40000 Convergence reached after 14 iterations. Final gradient= 1.49D-16, Step= 2.12D-07, Delta= 1.32D-09 Alpha: 0.16713 0.72638 2.57315 8.59263 32.33955 179.26007 Coeff: 0.29008 0.30523 0.17630 0.10448 0.06448 0.03994 WFN_F12=FIX,EG DECOUPLE_EXPL=F HYBRID=0 NOX=F SEMIINT_F12=T CORE_SINGLES=F AO(A)-basis ORBITAL loaded. Number of functions: 369 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 836 DF-basis CC-PVDZ/JKFIT loaded. Number of functions: 883 Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 THRSW= 1.00D-05 THROV= 1.00D-12 THRF12= 1.00D-08 CPU time for one-electron matrices 10.26 sec Construction of ABS: Pseudo-inverse stability 1.57E-10 Smallest eigenvalue of S 1.49E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.01E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.49E-05 (threshold= 1.49E-05, 0 functions deleted, 836 kept) Construction of CABS: Pseudo-inverse stability 5.62E-10 Smallest eigenvalue of S 2.00E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 2.00E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 2.00E-06 (threshold= 2.00E-06, 0 functions deleted, 836 kept) CPU time for basis constructions 1.31 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 1.82 sec TOTAL ALPHA BETA Singles Contributions MO -0.006036752 -0.002989216 -0.003047536 Singles Contributions CABS -0.021982563 -0.011179545 -0.010803018 Pure DF-RHF relaxation -0.021756248 CPU time for singles 4.55 sec AO(A)-basis ORBITAL loaded. Number of functions: 369 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 836 DF-basis AUG-CC-PVDZ/MP2FIT loaded. Number of functions: 901 Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 THRSW= 1.00D-05 THROV= 1.00D-12 THRF12= 1.00D-08 CPU time for transformed integrals 220.98 sec CPU time for F12 matrices 167.54 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 1.49559922 -2.03288366 -497.10367188 -2.0546E+00 4.92E-01 8.48 1 1 1 0 0 2 1.49623907 -2.03253614 -497.10332436 3.4752E-04 2.71E-04 42.51 0 0 0 1 1 3 1.49686793 -2.03321689 -497.10400512 -6.8076E-04 2.90E-06 82.54 0 0 0 2 2 4 1.49688798 -2.03322251 -497.10401073 -5.6139E-06 2.05E-08 130.17 0 0 0 3 3 5 1.49689014 -2.03322255 -497.10401077 -3.9994E-08 2.43E-10 183.75 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.50009375 -2.04360932 -497.11439754 -1.0387E-02 4.71E-04 246.83 1 1 1 1 1 7 1.50009061 -2.04361021 -497.11439843 -8.9023E-07 2.37E-08 316.02 1 1 1 2 2 8 1.50009102 -2.04361013 -497.11439836 7.7325E-08 5.91E-11 393.51 1 1 1 3 3 CPU time for iterative RMP2-F12 393.52 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.349280472 -0.304235285 -0.023770800 -0.021274387 RMP2-F12/3*C(FIX) -0.338892888 -0.296865735 -0.022212258 -0.019814895 RMP2-F12/3*C(DX) -0.343567888 -0.301410419 -0.022295624 -0.019861845 RMP2-F12/3*C(FIX,DX) -0.379242968 -0.335617552 -0.023176032 -0.020449384 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.688292907 -1.256989878 -0.214531014 -0.216772015 RMP2-F12/3C(FIX) -2.037573379 -1.561225163 -0.238301814 -0.238046402 RMP2-F12/3*C(FIX) -2.027185795 -1.553855612 -0.236743272 -0.236586910 RMP2-F12/3*C(DX) -2.031860795 -1.558400296 -0.236826638 -0.236633860 RMP2-F12/3*C(FIX,DX) -2.067535875 -1.592607430 -0.237707046 -0.237221399 Reference energy -495.049031977796 CABS relaxation correction to RHF -0.021756248061 New reference energy -495.070788225857 RMP2-F12 singles (MO) energy -0.006036752053 RMP2-F12 pair energy -2.037573379280 RMP2-F12 correlation energy -2.043610131334 RMP2-F12/3C(FIX) energy -497.114398357190 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.49072169 -1.68805343 -496.73708541 -1.68805343 -0.00574586 0.51D-04 0.21D-02 1 1 1089.87 2 1.49595130 -1.69424712 -496.74327910 -0.00619369 -0.00001270 0.24D-05 0.50D-05 2 2 1141.18 3 1.49611660 -1.69434645 -496.74337843 -0.00009933 -0.00000016 0.13D-06 0.28D-07 3 3 1194.82 4 1.49612146 -1.69434699 -496.74337897 -0.00000054 0.00000000 0.53D-08 0.41D-09 4 4 1278.01 Norm of t1 vector: 0.05036216 S-energy: -0.00499187 T1 diagnostic: 0.00075826 Norm of t2 vector: 0.70255613 P-energy: -1.68935512 Alpha-Beta: -1.25880462 Alpha-Alpha: -0.21450084 Beta-Beta: -0.21604966 Spin contamination 0.00000000 Reference energy -495.070788225858 RHF-RMP2 correlation energy -1.694346990193 !RHF-RMP2 energy -496.765135216051 (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 1.48478106 -1.65170622 -496.70073819 -1.65170622 -0.05293745 0.14D-01 0.86D-02 0 0 2544.13 2 1.52957283 -1.69638870 -496.74542067 -0.04468248 -0.00611892 0.13D-02 0.17D-02 1 1 3686.00 3 1.55548233 -1.70451666 -496.75354864 -0.00812797 -0.00181315 0.17D-02 0.16D-03 2 2 4847.13 4 1.57844697 -1.71223789 -496.76126987 -0.00772123 -0.00062137 0.57D-03 0.70D-04 3 3 6180.31 5 1.60240235 -1.71519338 -496.76422536 -0.00295549 -0.00026237 0.32D-03 0.18D-04 4 4 7330.15 6 1.62034258 -1.71628364 -496.76531561 -0.00109025 -0.00009503 0.10D-03 0.11D-04 5 5 8402.74 7 1.63651356 -1.71734352 -496.76637550 -0.00105989 -0.00003934 0.50D-04 0.29D-05 6 6 9516.43 8 1.64095787 -1.71744961 -496.76648159 -0.00010609 -0.00002271 0.27D-04 0.22D-05 6 2 11094.03 9 1.64917941 -1.71786391 -496.76689588 -0.00041429 -0.00000953 0.11D-04 0.91D-06 6 1 12650.34 10 1.65607788 -1.71804796 -496.76707994 -0.00018406 -0.00000222 0.17D-05 0.35D-06 6 5 14162.01 11 1.65743429 -1.71802036 -496.76705234 0.00002760 -0.00000070 0.58D-06 0.90D-07 6 3 15843.50 12 1.65883537 -1.71807597 -496.76710795 -0.00005561 -0.00000019 0.14D-06 0.33D-07 6 4 17796.76 13 1.65855445 -1.71806327 -496.76709525 0.00001270 -0.00000008 0.67D-07 0.11D-07 6 3 19393.56 14 1.65892505 -1.71807630 -496.76710828 -0.00001303 -0.00000001 0.77D-08 0.20D-08 6 1 21005.92 15 1.65884268 -1.71807114 -496.76710312 0.00000516 0.00000000 0.40D-08 0.50D-09 6 6 22557.00 16 1.65886421 -1.71807000 -496.76710197 0.00000114 0.00000000 0.17D-08 0.23D-09 6 2 24041.80 Norm of t1 vector: 0.34365232 S-energy: -0.00590140 T1 diagnostic: 0.03215342 D1 diagnostic: 0.21880375 Norm of t2 vector: 0.73536881 P-energy: -1.71216860 Alpha-Beta: -1.32294342 Alpha-Alpha: -0.19128999 Beta-Beta: -0.19793518 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 10 1 1 -0.06566401 15 1 1 0.06541663 16 1 1 0.12820193 19 1 1 -0.05071713 20 1 1 0.05605510 24 1 1 -0.11554465 27 1 1 -0.20266906 Spin contamination 0.00000000 For full I/O caching in triples, increase memory by 89.11 Mwords to 1909.39 Mwords. RESULTS ======= Reference energy -495.049031977797 CABS relaxation correction to RHF -0.021756248061 New reference energy -495.070788225858 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.005901399640 RCCSD-F12a pair energy -2.049759177902 RCCSD-F12a correlation energy -2.055660577543 Triples (T) contribution -0.075551027048 Total correlation energy -2.131211604590 RHF-RCCSD-F12a energy -497.126448803401 RHF-RCCSD[T]-F12a energy -497.208389691381 RHF-RCCSD-T-F12a energy -497.201324130126 !RHF-RCCSD(T)-F12a energy -497.201999830448 Program statistics: Available memory in ccsd: 1819993348 Min. memory needed in ccsd: 340246679 Max. memory used in ccsd: 501122984 Max. memory used in cckext: 413057100 (16 integral passes) Max. memory used in cckint: 821420023 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 12.91 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 960(1) T V H0 H01 AOSYM SMH MOLCAS OPER ABASIS 2 9 7.71 700 1000 520 2100 1001 2101 1002 2102 7360 GEOM BASIS MCVARS RHF BASIS RHF BASIS RHF F12ABS PROGRAMS * TOTAL F12A RHF INT RHF INT RHF INT CPU TIMES * 59534.85 59395.18 80.46 49.82 4.79 3.82 0.16 0.46 REAL TIME * 67341.99 SEC DISK USED * 144.34 GB SF USED * 109.17 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -497.20199983 -495.04903198 -494.91338095 -488.66873609 ********************************************************************************************************************************** Variable memory released