Primary working directories : /scratch/8152814 Secondary working directories : /scratch/8152814 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/23-hp/ss/ts-via-16ooh-15/avtz/f12/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/23-hp/ss/ts-via-16ooh-15/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 node118.steno.dcsc.ku.dk 15 Number of processes for MPI-2 version of Molpro: nprocs(total)= 16 nprocs(compute)= 15 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 -2.0620876187 -0.796247888 -1.0495633417 H -2.6190328481 0.0643009976 -0.6839122076 H -1.9902540285 -0.7155022594 -2.1335566985 H -2.6052018857 -1.7063739216 -0.8037839363 C -0.6757101103 -0.8382752473 -0.4506870334 H -0.1223260161 -1.7146418138 -0.8005870799 C 0.1677431994 0.4294303127 -0.7386217118 H 0.3156042372 0.4832960897 -1.823097174 C 1.4911170852 0.3665337061 -0.0272968616 H 1.1097156339 -0.3920010317 1.0090271085 H 1.7825801331 1.3075064108 0.4273798097 C 2.5878274073 -0.4039742102 -0.7062499254 H 2.9233943314 0.1207475283 -1.6059328862 H 3.4493758412 -0.5216781188 -0.0513848019 H 2.2560136157 -1.398499344 -1.0074542117 O -0.8229827043 -0.9354519046 0.9612157015 O 0.4168159237 -1.2321644076 1.5142774065 H -1.1019111404 1.1484365315 1.2989361061 O -0.5713095276 1.6082443973 -0.4574144083 O -0.5682635284 1.8728381732 0.942222146 } 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= 0.22 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/node118.steno.dcsc.ku.dk(x86_64) 64 bit mpp version DATE: 22-Nov-17 TIME: 21:43:22 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 1950000000 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 -3.896780858 -1.504690441 -1.983387273 2 H 1.00 -4.949254812 0.121511275 -1.292406770 3 H 1.00 -3.761035046 -1.352103317 -4.031837846 4 H 1.00 -4.923118081 -3.224579390 -1.518931508 5 C 6.00 -1.276907053 -1.584110640 -0.851675064 6 H 1.00 -0.231162669 -3.240203442 -1.512890325 7 C 6.00 0.316988707 0.811505684 -1.395792750 8 H 1.00 0.596405574 0.913297250 -3.445154370 9 C 6.00 2.817802921 0.692648322 -0.051583593 10 H 1.00 2.097058632 -0.740774593 1.906784894 11 H 1.00 3.368588259 2.470829031 0.807630794 12 C 6.00 4.890285075 -0.763400621 -1.334618939 13 H 1.00 5.524414660 0.228179760 -3.034773340 14 H 1.00 6.518375664 -0.985828773 -0.097103203 15 H 1.00 4.263247882 -2.642780755 -1.903812550 16 O 8.00 -1.555211922 -1.767747909 1.816434429 17 O 8.00 0.787667943 -2.328453279 2.861569585 18 H 1.00 -2.082310277 2.170230524 2.454633503 19 O 8.00 -1.079618543 3.039141463 -0.864387960 20 O 8.00 -1.073862439 3.539151236 1.780541811 Bond lengths in Bohr (Angstrom) 1-2 2.056620408 1-3 2.058606204 1-4 2.055992521 1-5 2.854963896 5-6 2.067227686 ( 1.088316647) ( 1.089367486) ( 1.087984384) ( 1.510781827) ( 1.093929777) 5- 7 2.928403203 5-16 2.688863052 7- 8 2.070825526 7- 9 2.841671526 7-19 2.682398932 ( 1.549644234) ( 1.422885045) ( 1.095833672) ( 1.503747807) ( 1.419464380) 9-10 2.531675476 9-11 2.050253761 9-12 2.839267601 10-17 2.268665112 12-13 2.067819376 ( 1.339704962) ( 1.084947563) ( 1.502475704) ( 1.200525872) ( 1.094242886) 12-14 2.057084939 12-15 2.061365250 16-17 2.625982496 18-20 1.829019017 19-20 2.691783126 ( 1.088562467) ( 1.090827510) ( 1.389610088) ( 0.967875179) ( 1.424430282) Bond angles 1- 5- 6 111.08219936 1- 5- 7 113.76949053 1- 5-16 107.47333706 2- 1- 3 108.02651922 2-1-4 109.27441038 2-1-5 111.00340878 3-1-4 108.64542666 3-1-5 109.63318643 4- 1- 5 110.19816773 5- 7- 8 107.30954470 5- 7- 9 110.90940383 5- 7-19 111.04950411 5-16-17 108.49151020 6- 5- 7 108.69889357 6- 5-16 108.36282396 7- 5-16 107.25219663 7- 9-10 97.99311902 7- 9-11 113.47699757 7- 9-12 116.74819640 7-19-20 110.35333090 8- 7- 9 110.57556029 8- 7-19 103.03142134 9- 7-19 113.52986761 9-10-17 152.38793907 9-12-13 110.45511134 9-12-14 111.18073325 9-12-15 111.73371723 10- 9-11 104.08519869 10- 9-12 105.48605812 10-17-16 101.42067677 11- 9-12 115.97999782 13-12-14 107.68364795 13-12-15 107.66489766 14-12-15 107.95561706 18-20-19 102.82258063 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 525.47491544 Eigenvalues of metric 1 0.202E+00 0.211E+00 0.232E+00 0.263E+00 0.291E+00 0.344E+00 0.350E+00 0.359E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 7.864 MB (compressed) written to integral file ( 90.4%) Node minimum: 0.524 MB, node maximum: 0.524 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 85065. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 85065 RECORD LENGTH: 524288 Memory used in sort: 0.64 MW SORT1 READ 1406278. AND WROTE 79336. INTEGRALS IN 1 RECORDS. CPU TIME: 0.04 SEC, REAL TIME: 0.10 SEC SORT2 READ 1175275. AND WROTE 1274406. INTEGRALS IN 30 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.00 SEC Node minimum: 84217. Node maximum: 85707. 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 * 0.45 0.32 REAL TIME * 1.77 SEC DISK USED * 67.86 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 -488.53228313 1410.019931 0.31522 -0.78307 -1.75112 0 start 2 0.000D+00 0.757D-02 -488.61460195 1407.930171 0.28311 -0.69118 -0.92126 1 diag,B 3 0.118D-01 0.240D-02 -488.62707720 1406.641249 0.24798 -0.59901 -0.77183 2 diag,B 4 0.420D-02 0.959D-03 -488.63124185 1406.300953 0.23777 -0.59596 -0.70119 3 diag,B 5 0.234D-02 0.499D-03 -488.63304356 1406.250396 0.22815 -0.61284 -0.68384 4 diag,B 6 0.151D-02 0.325D-03 -488.63428134 1406.202203 0.19966 -0.64679 -0.65873 5 diag,B 7 0.166D-02 0.202D-03 -488.63472306 1406.155378 0.17436 -0.66934 -0.64056 6 fixocc 8 0.945D-03 0.140D-03 -488.63507661 1406.109860 0.13513 -0.70528 -0.61358 7 diag,B 9 0.124D-02 0.677D-04 -488.63515299 1406.089473 0.11495 -0.72556 -0.59834 8 diag,B 10 0.641D-03 0.219D-04 -488.63515895 1406.078896 0.10914 -0.73118 -0.59377 9 orth 11 0.184D-03 0.756D-05 -488.63515939 1406.077927 0.10829 -0.73236 -0.59277 9 diag,B 12 0.372D-04 0.437D-05 -488.63515957 1406.077794 0.10822 -0.73255 -0.59263 9 diag,B 13 0.162D-04 0.325D-05 -488.63515974 1406.077933 0.10815 -0.73274 -0.59248 9 diag,B 14 0.186D-04 0.261D-05 -488.63515991 1406.077574 0.10793 -0.73296 -0.59229 9 diag,B 15 0.242D-04 0.194D-05 -488.63516004 1406.077331 0.10779 -0.73309 -0.59216 9 diag,B 16 0.287D-04 0.120D-05 -488.63516008 1406.077050 0.10761 -0.73325 -0.59205 9 diag,B 17 0.194D-04 0.599D-06 -488.63516009 1406.076948 0.10753 -0.73334 -0.59199 9 diag,B 18 0.104D-04 0.202D-06 -488.63516009 1406.076894 0.10750 -0.73336 -0.59197 9 diag,B 19 0.195D-05 0.834D-07 -488.63516009 1406.076887 0.10750 -0.73336 -0.59197 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -488.635160093449 Nuclear energy 525.47491544 One-electron energy -1717.14851910 Two-electron energy 703.03844357 Virial quotient -1.00879258 !RHF STATE 1.1 Dipole moment 0.10749548 -0.73335936 -0.59196929 Dipole moment /Debye 0.27320837 -1.86389149 -1.50453731 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.347521 -20.346636 -20.315276 -20.306848 -11.126963 -11.113797 -11.063885 -11.052436 -11.041984 -1.442595 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.405003 -1.160018 -1.134282 -1.026753 -0.974223 -0.896531 -0.803351 -0.752609 -0.680692 -0.620095 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.601748 -0.584791 -0.578492 -0.557434 -0.551734 -0.530228 -0.523534 -0.498408 -0.479978 -0.469587 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.446298 -0.432235 -0.429272 -0.383274 -0.359601 -0.326557 -0.342293 0.451300 0.463447 HOMO 37.1 -0.342293 = -9.3143eV LUMO 38.1 0.451300 = 12.2805eV LUMO-HOMO 0.793592 = 21.5947eV ********************************************************************************************************************************** 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 * 0.58 0.13 0.32 REAL TIME * 2.28 SEC DISK USED * 205.87 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 -3.896780858 -1.504690441 -1.983387273 2 H 1.00 -4.949254812 0.121511275 -1.292406770 3 H 1.00 -3.761035046 -1.352103317 -4.031837846 4 H 1.00 -4.923118081 -3.224579390 -1.518931508 5 C 6.00 -1.276907053 -1.584110640 -0.851675064 6 H 1.00 -0.231162669 -3.240203442 -1.512890325 7 C 6.00 0.316988707 0.811505684 -1.395792750 8 H 1.00 0.596405574 0.913297250 -3.445154370 9 C 6.00 2.817802921 0.692648322 -0.051583593 10 H 1.00 2.097058632 -0.740774593 1.906784894 11 H 1.00 3.368588259 2.470829031 0.807630794 12 C 6.00 4.890285075 -0.763400621 -1.334618939 13 H 1.00 5.524414660 0.228179760 -3.034773340 14 H 1.00 6.518375664 -0.985828773 -0.097103203 15 H 1.00 4.263247882 -2.642780755 -1.903812550 16 O 8.00 -1.555211922 -1.767747909 1.816434429 17 O 8.00 0.787667943 -2.328453279 2.861569585 18 H 1.00 -2.082310277 2.170230524 2.454633503 19 O 8.00 -1.079618543 3.039141463 -0.864387960 20 O 8.00 -1.073862439 3.539151236 1.780541811 Bond lengths in Bohr (Angstrom) 1-2 2.056620408 1-3 2.058606204 1-4 2.055992521 1-5 2.854963896 5-6 2.067227686 ( 1.088316647) ( 1.089367486) ( 1.087984384) ( 1.510781827) ( 1.093929777) 5- 7 2.928403203 5-16 2.688863052 7- 8 2.070825526 7- 9 2.841671526 7-19 2.682398932 ( 1.549644234) ( 1.422885045) ( 1.095833672) ( 1.503747807) ( 1.419464380) 9-10 2.531675476 9-11 2.050253761 9-12 2.839267601 10-17 2.268665112 12-13 2.067819376 ( 1.339704962) ( 1.084947563) ( 1.502475704) ( 1.200525872) ( 1.094242886) 12-14 2.057084939 12-15 2.061365250 16-17 2.625982496 18-20 1.829019017 19-20 2.691783126 ( 1.088562467) ( 1.090827510) ( 1.389610088) ( 0.967875179) ( 1.424430282) Bond angles 1- 5- 6 111.08219936 1- 5- 7 113.76949053 1- 5-16 107.47333706 2- 1- 3 108.02651922 2-1-4 109.27441038 2-1-5 111.00340878 3-1-4 108.64542666 3-1-5 109.63318643 4- 1- 5 110.19816773 5- 7- 8 107.30954470 5- 7- 9 110.90940383 5- 7-19 111.04950411 5-16-17 108.49151020 6- 5- 7 108.69889357 6- 5-16 108.36282396 7- 5-16 107.25219663 7- 9-10 97.99311902 7- 9-11 113.47699757 7- 9-12 116.74819640 7-19-20 110.35333090 8- 7- 9 110.57556029 8- 7-19 103.03142134 9- 7-19 113.52986761 9-10-17 152.38793907 9-12-13 110.45511134 9-12-14 111.18073325 9-12-15 111.73371723 10- 9-11 104.08519869 10- 9-12 105.48605812 10-17-16 101.42067677 11- 9-12 115.97999782 13-12-14 107.68364795 13-12-15 107.66489766 14-12-15 107.95561706 18-20-19 102.82258063 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 525.47491544 Eigenvalues of metric 1 0.170E-02 0.289E-02 0.362E-02 0.653E-02 0.793E-02 0.943E-02 0.117E-01 0.125E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 497.025 MB (compressed) written to integral file ( 45.5%) Node minimum: 31.195 MB, node maximum: 36.176 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 9050265. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 9050265 RECORD LENGTH: 524288 Memory used in sort: 9.61 MW SORT1 READ 136918683. AND WROTE 8071042. INTEGRALS IN 24 RECORDS. CPU TIME: 2.41 SEC, REAL TIME: 3.14 SEC SORT2 READ 122539076. AND WROTE 135655156. INTEGRALS IN 1875 RECORDS. CPU TIME: 0.14 SEC, REAL TIME: 0.31 SEC Node minimum: 9035991. Node maximum: 9051364. 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 * 4.17 3.57 0.13 0.32 REAL TIME * 7.01 SEC DISK USED * 2.10 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> = 0.999839 < 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> = 0.999657 <11.1|11.1> = 0.999649 <12.1|12.1> = 0.999652 <13.1|13.1> = 0.999599 <14.1|14.1> = 0.999800 <15.1|15.1> = 0.999816 <16.1|16.1> = 0.999748 <17.1|17.1> = 0.999643 <18.1|18.1> = 0.999155 <19.1|19.1> = 0.998526 <20.1|20.1> = 0.998767 <21.1|21.1> = 0.998111 <22.1|22.1> = 0.998308 <23.1|23.1> = 0.998416 <24.1|24.1> = 0.998133 <25.1|25.1> = 0.998453 <26.1|26.1> = 0.998704 <27.1|27.1> = 0.998944 <28.1|28.1> = 0.998106 <29.1|29.1> = 0.998049 <30.1|30.1> = 0.998412 <31.1|31.1> = 0.997866 <32.1|32.1> = 0.996762 <33.1|33.1> = 0.997849 <34.1|34.1> = 0.996230 <35.1|35.1> = 0.995903 <36.1|36.1> = 0.996187 <37.1|37.1> = 0.996602 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 -494.27976327 1413.037493 0.15003 -0.73109 -0.62702 0 start 2 0.000D+00 0.126D-01 -494.84519003 1401.460142 0.10389 -0.63800 -0.53527 1 diag,B 3 0.206D-01 0.281D-02 -494.89727550 1402.468173 0.21455 -0.69861 -0.85716 2 diag,B 4 0.633D-02 0.108D-02 -494.90780639 1401.974898 0.23891 -0.72333 -0.85715 3 diag,B 5 0.241D-02 0.405D-03 -494.91101266 1402.003502 0.28592 -0.69824 -0.94477 4 diag,B 6 0.113D-02 0.208D-03 -494.91225405 1402.082682 0.32311 -0.68239 -0.97589 5 diag,B 7 0.569D-03 0.125D-03 -494.91304318 1402.100365 0.35150 -0.65140 -1.00383 6 diag,B 8 0.305D-03 0.112D-03 -494.91414652 1402.152678 0.40298 -0.60425 -1.04362 7 orth 9 0.453D-03 0.913D-04 -494.91558199 1402.244686 0.49142 -0.52254 -1.10824 8 diag,B 10 0.816D-03 0.567D-04 -494.91602500 1402.292033 0.54098 -0.47866 -1.14052 9 diag,B 11 0.443D-03 0.362D-04 -494.91618276 1402.324023 0.57989 -0.44586 -1.16461 9 diag,B 12 0.363D-03 0.131D-04 -494.91619187 1402.334673 0.58787 -0.43980 -1.16867 9 diag,B 13 0.706D-04 0.509D-05 -494.91619305 1402.335361 0.59120 -0.43748 -1.17037 9 diag,B 14 0.326D-04 0.322D-05 -494.91619315 1402.336337 0.59012 -0.43848 -1.16955 9 diag,B 15 0.207D-04 0.317D-05 -494.91619347 1402.336933 0.59168 -0.43733 -1.17034 9 diag,B 16 0.173D-04 0.789D-06 -494.91619349 1402.336740 0.59148 -0.43752 -1.17018 9 diag,B 17 0.381D-05 0.523D-06 -494.91619351 1402.336643 0.59148 -0.43754 -1.17013 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -494.916193505084 Nuclear energy 525.47491544 One-electron energy -1721.55943020 Two-electron energy 701.16832125 Virial quotient -1.00034653 !RHF STATE 1.1 Dipole moment 0.59147865 -0.43753634 -1.17013420 Dipole moment /Debye 1.50329030 -1.11203361 -2.97398967 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.625716 -20.624440 -20.619945 -20.617936 -11.310321 -11.304259 -11.272258 -11.253296 -11.237988 -1.501133 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.484271 -1.237176 -1.195213 -1.091609 -1.020513 -0.950928 -0.853183 -0.816526 -0.749107 -0.692043 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.681538 -0.658337 -0.654185 -0.629691 -0.618271 -0.593597 -0.569445 -0.555842 -0.550284 -0.533003 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.525735 -0.517641 -0.508278 -0.481159 -0.457145 -0.423950 -0.390819 0.166772 0.182345 HOMO 37.1 -0.390819 = -10.6347eV LUMO 38.1 0.166772 = 4.5381eV LUMO-HOMO 0.557591 = 15.1728eV ********************************************************************************************************************************** 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 * 6.12 1.95 3.57 0.13 0.32 REAL TIME * 9.25 SEC DISK USED * 2.20 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 -3.896780858 -1.504690441 -1.983387273 2 H 1.00 -4.949254812 0.121511275 -1.292406770 3 H 1.00 -3.761035046 -1.352103317 -4.031837846 4 H 1.00 -4.923118081 -3.224579390 -1.518931508 5 C 6.00 -1.276907053 -1.584110640 -0.851675064 6 H 1.00 -0.231162669 -3.240203442 -1.512890325 7 C 6.00 0.316988707 0.811505684 -1.395792750 8 H 1.00 0.596405574 0.913297250 -3.445154370 9 C 6.00 2.817802921 0.692648322 -0.051583593 10 H 1.00 2.097058632 -0.740774593 1.906784894 11 H 1.00 3.368588259 2.470829031 0.807630794 12 C 6.00 4.890285075 -0.763400621 -1.334618939 13 H 1.00 5.524414660 0.228179760 -3.034773340 14 H 1.00 6.518375664 -0.985828773 -0.097103203 15 H 1.00 4.263247882 -2.642780755 -1.903812550 16 O 8.00 -1.555211922 -1.767747909 1.816434429 17 O 8.00 0.787667943 -2.328453279 2.861569585 18 H 1.00 -2.082310277 2.170230524 2.454633503 19 O 8.00 -1.079618543 3.039141463 -0.864387960 20 O 8.00 -1.073862439 3.539151236 1.780541811 Bond lengths in Bohr (Angstrom) 1-2 2.056620408 1-3 2.058606204 1-4 2.055992521 1-5 2.854963896 5-6 2.067227686 ( 1.088316647) ( 1.089367486) ( 1.087984384) ( 1.510781827) ( 1.093929777) 5- 7 2.928403203 5-16 2.688863052 7- 8 2.070825526 7- 9 2.841671526 7-19 2.682398932 ( 1.549644234) ( 1.422885045) ( 1.095833672) ( 1.503747807) ( 1.419464380) 9-10 2.531675476 9-11 2.050253761 9-12 2.839267601 10-17 2.268665112 12-13 2.067819376 ( 1.339704962) ( 1.084947563) ( 1.502475704) ( 1.200525872) ( 1.094242886) 12-14 2.057084939 12-15 2.061365250 16-17 2.625982496 18-20 1.829019017 19-20 2.691783126 ( 1.088562467) ( 1.090827510) ( 1.389610088) ( 0.967875179) ( 1.424430282) Bond angles 1- 5- 6 111.08219936 1- 5- 7 113.76949053 1- 5-16 107.47333706 2- 1- 3 108.02651922 2-1-4 109.27441038 2-1-5 111.00340878 3-1-4 108.64542666 3-1-5 109.63318643 4- 1- 5 110.19816773 5- 7- 8 107.30954470 5- 7- 9 110.90940383 5- 7-19 111.04950411 5-16-17 108.49151020 6- 5- 7 108.69889357 6- 5-16 108.36282396 7- 5-16 107.25219663 7- 9-10 97.99311902 7- 9-11 113.47699757 7- 9-12 116.74819640 7-19-20 110.35333090 8- 7- 9 110.57556029 8- 7-19 103.03142134 9- 7-19 113.52986761 9-10-17 152.38793907 9-12-13 110.45511134 9-12-14 111.18073325 9-12-15 111.73371723 10- 9-11 104.08519869 10- 9-12 105.48605812 10-17-16 101.42067677 11- 9-12 115.97999782 13-12-14 107.68364795 13-12-15 107.66489766 14-12-15 107.95561706 18-20-19 102.82258063 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 525.47491544 Eigenvalues of metric 1 0.383E-04 0.787E-04 0.125E-03 0.182E-03 0.215E-03 0.250E-03 0.346E-03 0.418E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 9397.338 MB (compressed) written to integral file ( 46.4%) Node minimum: 594.805 MB, node maximum: 675.021 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 155371140. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 5 SEGMENT LENGTH: 31997175 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 2533982283. AND WROTE 139853736. INTEGRALS IN 403 RECORDS. CPU TIME: 44.50 SEC, REAL TIME: 57.46 SEC SORT2 READ 2105569362. AND WROTE 2330089245. INTEGRALS IN 35100 RECORDS. CPU TIME: 2.43 SEC, REAL TIME: 4.75 SEC Node minimum: 155307426. Node maximum: 155371140. 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 * 59.33 53.20 1.95 3.57 0.13 0.32 REAL TIME * 78.53 SEC DISK USED * 34.78 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> = 0.999961 <11.1|11.1> = 0.999959 <12.1|12.1> = 0.999952 <13.1|13.1> = 0.999954 <14.1|14.1> = 0.999951 <15.1|15.1> = 0.999947 <16.1|16.1> = 0.999948 <17.1|17.1> = 0.999948 <18.1|18.1> = 0.999928 <19.1|19.1> = 0.999912 <20.1|20.1> = 0.999909 <21.1|21.1> = 0.999895 <22.1|22.1> = 0.999900 <23.1|23.1> = 0.999906 <24.1|24.1> = 0.999896 <25.1|25.1> = 0.999902 <26.1|26.1> = 0.999915 <27.1|27.1> = 0.999914 <28.1|28.1> = 0.999899 <29.1|29.1> = 0.999886 <30.1|30.1> = 0.999888 <31.1|31.1> = 0.999894 <32.1|32.1> = 0.999885 <33.1|33.1> = 0.999880 <34.1|34.1> = 0.999839 <35.1|35.1> = 0.999830 <36.1|36.1> = 0.999830 <37.1|37.1> = 0.999857 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 -494.99795070 1402.342745 0.59186 -0.43687 -1.17184 0 start 2 0.000D+00 0.299D-02 -495.04809050 1403.003281 0.58185 -0.41821 -1.15842 1 diag,B 3 0.822D-02 0.476D-03 -495.05146171 1402.543395 0.58333 -0.41578 -1.16968 2 diag,B 4 0.221D-02 0.110D-03 -495.05185710 1402.518007 0.59433 -0.41985 -1.19305 3 diag,B 5 0.575D-03 0.368D-04 -495.05191280 1402.433897 0.59826 -0.41993 -1.20494 4 diag,B 6 0.170D-03 0.148D-04 -495.05192387 1402.435202 0.60236 -0.42007 -1.21088 5 diag,B 7 0.674D-04 0.738D-05 -495.05192854 1402.437724 0.60416 -0.41861 -1.21423 6 diag,B 8 0.284D-04 0.554D-05 -495.05193273 1402.439545 0.60660 -0.41682 -1.21669 7 orth 9 0.191D-04 0.394D-05 -495.05193691 1402.443336 0.61008 -0.41367 -1.21948 8 diag,B 10 0.204D-04 0.254D-05 -495.05193893 1402.445738 0.61353 -0.41063 -1.22177 9 diag,B 11 0.192D-04 0.104D-05 -495.05193915 1402.446463 0.61474 -0.40961 -1.22240 9 diag,B 12 0.671D-05 0.509D-06 -495.05193918 1402.446847 0.61524 -0.40920 -1.22262 9 diag,B 13 0.342D-05 0.195D-06 -495.05193918 1402.446892 0.61527 -0.40917 -1.22261 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -495.051939179049 Nuclear energy 525.47491544 One-electron energy -1721.75030045 Two-electron energy 701.22344583 Virial quotient -1.00110624 !RHF STATE 1.1 Dipole moment 0.61526667 -0.40917454 -1.22261434 Dipole moment /Debye 1.56374947 -1.03994983 -3.10737215 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.628510 -20.624751 -20.621144 -20.617156 -11.311023 -11.303717 -11.272316 -11.247486 -11.231329 -1.500130 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.483842 -1.238193 -1.194202 -1.091818 -1.020222 -0.951153 -0.853779 -0.818239 -0.751196 -0.694748 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.684845 -0.661204 -0.656243 -0.633214 -0.619975 -0.595607 -0.571797 -0.558060 -0.553257 -0.535874 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.528619 -0.519898 -0.510457 -0.483925 -0.459818 -0.426420 -0.395095 0.041124 0.047596 HOMO 37.1 -0.395095 = -10.7511eV LUMO 38.1 0.041124 = 1.1190eV LUMO-HOMO 0.436219 = 11.8701eV ********************************************************************************************************************************** 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 * 87.12 27.79 53.20 1.95 3.57 0.13 0.32 REAL TIME * 111.89 SEC DISK USED * 35.12 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 ) Memory could be reduced to 1732.38 Mwords without degradation in triples 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: 271.51 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 10.71 sec Construction of ABS: Pseudo-inverse stability 1.22E-10 Smallest eigenvalue of S 1.71E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.15E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.71E-05 (threshold= 1.71E-05, 0 functions deleted, 836 kept) Construction of CABS: Pseudo-inverse stability 5.33E-10 Smallest eigenvalue of S 1.57E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.57E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.57E-06 (threshold= 1.57E-06, 0 functions deleted, 836 kept) CPU time for basis constructions 1.51 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 2.20 sec TOTAL ALPHA BETA Singles Contributions MO -0.005836639 -0.002902615 -0.002934024 Singles Contributions CABS -0.021470645 -0.010950976 -0.010519669 Pure DF-RHF relaxation -0.021353860 CPU time for singles 5.75 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 157.28 sec CPU time for F12 matrices 194.04 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 1.49870726 -2.04027288 -497.11356592 -2.0616E+00 4.94E-01 10.82 1 1 1 0 0 2 1.49819415 -2.03922186 -497.11251490 1.0510E-03 1.22E-04 59.82 0 0 0 1 1 3 1.49847648 -2.03951293 -497.11280597 -2.9107E-04 5.31E-07 118.33 0 0 0 2 2 4 1.49848087 -2.03951392 -497.11280696 -9.9333E-07 1.85E-09 184.74 0 0 0 3 3 - - Continuing with F12/conv. amplitude coupling turned on. 5 1.50169390 -2.04991026 -497.12320330 -1.0397E-02 4.71E-04 241.69 1 1 1 1 1 6 1.50169112 -2.04991021 -497.12320325 5.0524E-08 1.41E-08 307.85 1 1 1 2 2 7 1.50169134 -2.04991030 -497.12320333 -8.6652E-08 1.62E-11 382.94 1 1 1 3 3 CPU time for iterative RMP2-F12 382.94 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.350620628 -0.305410432 -0.023595978 -0.021614218 RMP2-F12/3*C(FIX) -0.340224254 -0.298045713 -0.022023446 -0.020155095 RMP2-F12/3*C(DX) -0.344861160 -0.302578468 -0.022079179 -0.020203512 RMP2-F12/3*C(FIX,DX) -0.380582843 -0.336877758 -0.022814013 -0.020891072 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.693453029 -1.260858914 -0.219163783 -0.213430332 RMP2-F12/3C(FIX) -2.044073657 -1.566269346 -0.242759760 -0.235044550 RMP2-F12/3*C(FIX) -2.033677283 -1.558904628 -0.241187228 -0.233585427 RMP2-F12/3*C(DX) -2.038314189 -1.563437383 -0.241242962 -0.233633845 RMP2-F12/3*C(FIX,DX) -2.074035872 -1.597736673 -0.241977796 -0.234321404 Reference energy -495.051939179044 CABS relaxation correction to RHF -0.021353859826 New reference energy -495.073293038870 RMP2-F12 singles (MO) energy -0.005836639186 RMP2-F12 pair energy -2.044073656738 RMP2-F12 correlation energy -2.049910295924 RMP2-F12/3C(FIX) energy -497.123203334795 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.49310599 -1.69358393 -496.74552310 -1.69358393 -0.00540007 0.31D-04 0.20D-02 1 1 1129.80 2 1.49786747 -1.69936784 -496.75130702 -0.00578392 -0.00000623 0.30D-06 0.28D-05 2 2 1213.00 3 1.49797881 -1.69944005 -496.75137923 -0.00007221 -0.00000002 0.78D-08 0.89D-08 3 3 1291.89 4 1.49797962 -1.69943961 -496.75137879 0.00000044 0.00000000 0.26D-09 0.27D-10 4 4 1391.18 Norm of t1 vector: 0.05455850 S-energy: -0.00497818 T1 diagnostic: 0.00024477 Norm of t2 vector: 0.70356449 P-energy: -1.69446143 Alpha-Beta: -1.26267461 Alpha-Alpha: -0.21898055 Beta-Beta: -0.21280627 Spin contamination 0.00000000 Reference energy -495.073293038870 RHF-RMP2 correlation energy -1.699439609336 !RHF-RMP2 energy -496.772732648206 (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 1.48193234 -1.65684427 -496.70878345 -1.65684427 -0.04834213 0.93D-02 0.83D-02 1 1 3271.19 2 1.52050587 -1.69892646 -496.75086564 -0.04208220 -0.00426548 0.45D-03 0.13D-02 2 2 4165.20 3 1.53804034 -1.70792777 -496.75986695 -0.00900131 -0.00054000 0.36D-03 0.85D-04 3 3 5954.44 4 1.54640272 -1.71120989 -496.76314907 -0.00328212 -0.00011851 0.75D-04 0.24D-04 4 4 7409.83 5 1.55060068 -1.71176483 -496.76370400 -0.00055494 -0.00004594 0.53D-04 0.35D-05 5 5 8460.66 6 1.55374191 -1.71204580 -496.76398497 -0.00028097 -0.00001494 0.14D-04 0.21D-05 6 6 9897.41 7 1.55629690 -1.71225527 -496.76419445 -0.00020947 -0.00000439 0.46D-05 0.50D-06 6 1 10915.34 8 1.55727346 -1.71227298 -496.76421216 -0.00001771 -0.00000157 0.14D-05 0.24D-06 6 3 11888.05 9 1.55791531 -1.71234018 -496.76427936 -0.00006721 -0.00000060 0.62D-06 0.67D-07 6 2 12863.71 10 1.55802271 -1.71232281 -496.76426199 0.00001737 -0.00000022 0.20D-06 0.31D-07 6 5 14411.71 11 1.55828801 -1.71233815 -496.76427733 -0.00001534 -0.00000006 0.58D-07 0.85D-08 6 4 16493.32 12 1.55826672 -1.71233331 -496.76427249 0.00000484 -0.00000002 0.15D-07 0.33D-08 6 1 17973.98 13 1.55832003 -1.71233565 -496.76427483 -0.00000234 0.00000000 0.33D-08 0.97D-09 6 3 19009.36 14 1.55832016 -1.71233491 -496.76427408 0.00000074 0.00000000 0.61D-09 0.13D-09 6 6 19887.66 Norm of t1 vector: 0.18690476 S-energy: -0.00541932 T1 diagnostic: 0.01685444 D1 diagnostic: 0.08989610 Norm of t2 vector: 0.72345475 P-energy: -1.70691559 Alpha-Beta: -1.32094020 Alpha-Alpha: -0.19549554 Beta-Beta: -0.19047984 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 27 1 1 0.08625391 Spin contamination 0.00000000 RESULTS ======= Reference energy -495.051939179044 CABS relaxation correction to RHF -0.021353859826 New reference energy -495.073293038870 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.005419317597 RCCSD-F12a pair energy -2.045862081222 RCCSD-F12a correlation energy -2.051281398819 Triples (T) contribution -0.072867328275 Total correlation energy -2.124148727094 RHF-RCCSD-F12a energy -497.124574437689 RHF-RCCSD[T]-F12a energy -497.200835680489 RHF-RCCSD-T-F12a energy -497.196176453079 !RHF-RCCSD(T)-F12a energy -497.197441765964 Program statistics: Available memory in ccsd: 1949993348 Min. memory needed in ccsd: 340246679 Max. memory used in ccsd: 501122984 Max. memory used in cckext: 413057100 (14 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 * 36521.30 36434.17 27.79 53.20 1.95 3.57 0.13 0.32 REAL TIME * 49571.99 SEC DISK USED * 272.01 GB SF USED * 108.18 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -497.19744177 -495.05193918 -494.91619351 -488.63516009 ********************************************************************************************************************************** Variable memory released