Primary working directories : /scratch/8119075 Secondary working directories : /scratch/8119075 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/24-hp/rs/irc-15/avtz/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/24-hp/rs/irc-15/avtz/ 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 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 1.4581631965 1.4695853177 1.1210929032 H 0.9159598301 2.4077015657 1.2441987002 H 1.1894450318 0.8223503763 1.9636722688 H 2.5279689336 1.6651528291 1.1718468308 C 1.1028648914 0.8185346218 -0.1676475764 H 0.4378187079 -1.5977080363 0.6532048457 C -0.2735539191 0.8788046617 -0.7353261971 H -0.2951307554 0.3777773044 -1.7051331718 C -1.410194718 0.3100507295 0.1340137502 H -1.3716295338 0.7571499457 1.131107666 C -2.764696449 0.5664599861 -0.5003347871 H -2.8225567027 0.0985225842 -1.4837786429 H -3.5574846074 0.1587376248 0.1232889005 H -2.9274594544 1.6369465599 -0.6193573267 O 2.0275988511 0.067716556 -0.7498912526 O 1.7203680315 -1.3683011601 -0.6671406569 H 1.4560717119 -1.5642936792 -1.57192132 H -0.5147519548 1.933391969 -0.9120758933 O -1.3278591808 -1.0974231581 0.2788971363 O -0.3201619104 -1.407287598 1.2323238232 } 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= 1.79 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: 17-Nov-17 TIME: 09:17:12 ********************************************************************************************************************************** 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 2.755529096 2.777113777 2.118558555 2 H 1.00 1.730913226 4.549896565 2.351194796 3 H 1.00 2.247725358 1.554016995 3.710802800 4 H 1.00 4.777168953 3.146682814 2.214469578 5 C 6.00 2.084112605 1.546806264 -0.316808006 6 H 1.00 0.827357453 -3.019230627 1.234378266 7 C 6.00 -0.516941989 1.660700134 -1.389565130 8 H 1.00 -0.557716301 0.713895644 -3.222234712 9 C 6.00 -2.664881809 0.585910966 0.253249286 10 H 1.00 -2.592004173 1.430806038 2.137483714 11 C 6.00 -5.224519125 1.070454238 -0.945495722 12 H 1.00 -5.333859159 0.186180702 -2.803935275 13 H 1.00 -6.722671625 0.299970638 0.232982257 14 H 1.00 -5.532096630 3.093380690 -1.170415725 15 O 8.00 3.831606533 0.127965745 -1.417089096 16 O 8.00 3.251024425 -2.585714458 -1.260713133 17 H 1.00 2.751576763 -2.956086643 -2.970500795 18 H 1.00 -0.972740220 3.653581326 -1.723573649 19 O 8.00 -2.509290193 -2.073829219 0.527039206 20 O 8.00 -0.605018328 -2.659388148 2.328754531 Bond lengths in Bohr (Angstrom) 1-2 2.060756200 1-3 2.071007511 1-4 2.057378893 1-5 2.809887359 5-7 2.815895002 ( 1.090505214) ( 1.095929974) ( 1.088718020) ( 1.486928350) ( 1.490107458) 5-15 2.505486365 6-20 1.838163866 7- 8 2.063196327 7- 9 2.909923784 7-18 2.071446153 ( 1.325846282) ( 0.972714424) ( 1.091796474) ( 1.539865346) ( 1.096162094) 9-10 2.066276413 9-11 2.867667164 9-19 2.678318040 11-12 2.060993086 11-13 2.055946555 ( 1.093426385) ( 1.517504106) ( 1.417304865) ( 1.090630569) ( 1.087960060) 11-14 2.058500512 15-16 2.779494427 16-17 1.819339818 19-20 2.686132667 ( 1.089311556) ( 1.470845104) ( 0.962753167) ( 1.421440188) Bond angles 1- 5- 7 122.22157503 1- 5-15 117.51036249 2- 1- 3 107.41841294 2- 1- 4 109.19444547 2-1-5 110.83635425 3-1-4 108.13050980 3-1-5 110.43698997 4-1-5 110.72315495 5- 7- 8 109.76069495 5- 7- 9 116.85992465 5- 7-18 107.67346029 5-15-16 112.48803509 6-20-19 101.28926854 7- 5-15 119.99059211 7- 9-10 109.74020423 7- 9-11 111.12787088 7- 9-19 112.43416258 8- 7- 9 108.50527415 8- 7-18 107.09280711 9- 7-18 106.49643456 9-11-12 110.59718113 9-11-13 110.33364652 9-11-14 110.18734327 9-19-20 109.04021718 10- 9-11 110.09536608 10- 9-19 108.10707241 11- 9-19 105.21137282 12-11-13 108.50700710 12-11-14 108.37197905 13-11-14 108.78590921 15-16-17 101.72555463 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 511.66171541 Eigenvalues of metric 1 0.204E+00 0.214E+00 0.222E+00 0.272E+00 0.300E+00 0.333E+00 0.352E+00 0.355E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 7.602 MB (compressed) written to integral file ( 70.5%) Node minimum: 1.049 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 1403818. AND WROTE 164986. INTEGRALS IN 1 RECORDS. CPU TIME: 0.06 SEC, REAL TIME: 0.09 SEC SORT2 READ 1144821. AND WROTE 1274406. INTEGRALS IN 28 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.02 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 * 0.60 0.45 REAL TIME * 3.22 SEC DISK USED * 33.78 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 -488.53989422 1385.232060 -0.48297 1.60070 -1.05116 0 start 2 0.000D+00 0.819D-02 -488.63834192 1381.207365 -0.09714 0.69210 -0.83088 1 diag,B 3 0.139D-01 0.263D-02 -488.65307605 1379.900357 -0.07049 0.61914 -0.73660 2 diag,B 4 0.462D-02 0.100D-02 -488.65715291 1379.539375 -0.06001 0.59236 -0.71454 3 diag,B 5 0.251D-02 0.404D-03 -488.65822529 1379.545023 -0.05998 0.61253 -0.71548 4 diag,B 6 0.127D-02 0.163D-03 -488.65842172 1379.548657 -0.06066 0.62591 -0.71475 5 diag,B 7 0.618D-03 0.547D-04 -488.65844052 1379.543446 -0.06132 0.62888 -0.71211 6 fixocc 8 0.188D-03 0.209D-04 -488.65844342 1379.545973 -0.06186 0.62983 -0.71095 7 diag,B 9 0.843D-04 0.713D-05 -488.65844370 1379.546245 -0.06196 0.62972 -0.71092 8 diag,B 10 0.252D-04 0.289D-05 -488.65844375 1379.546049 -0.06195 0.62959 -0.71098 9 orth 11 0.121D-04 0.758D-06 -488.65844375 1379.546110 -0.06194 0.62959 -0.71098 9 diag,B 12 0.291D-05 0.220D-06 -488.65844375 1379.546120 -0.06193 0.62959 -0.71098 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -488.658443749289 Nuclear energy 511.66171541 One-electron energy -1690.09321899 Two-electron energy 689.77305983 Virial quotient -1.00861961 !RHF STATE 1.1 Dipole moment -0.06192916 0.62959458 -0.71097815 Dipole moment /Debye -0.15739791 1.60016499 -1.80700784 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.345571 -20.342143 -20.294244 -20.281426 -11.106292 -11.072418 -11.062401 -11.051139 -11.048704 -1.422083 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.391275 -1.198838 -1.140496 -1.013954 -0.957661 -0.914167 -0.775959 -0.712277 -0.655078 -0.634426 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.606567 -0.578244 -0.575210 -0.562600 -0.535207 -0.531854 -0.507941 -0.503025 -0.492944 -0.472916 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.458876 -0.422943 -0.405606 -0.370853 -0.348784 -0.332022 -0.294814 0.402669 0.480726 HOMO 37.1 -0.294814 = -8.0223eV LUMO 38.1 0.402669 = 10.9572eV LUMO-HOMO 0.697482 = 18.9795eV ********************************************************************************************************************************** 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 * 0.75 0.15 0.45 REAL TIME * 4.16 SEC DISK USED * 98.18 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 2.755529096 2.777113777 2.118558555 2 H 1.00 1.730913226 4.549896565 2.351194796 3 H 1.00 2.247725358 1.554016995 3.710802800 4 H 1.00 4.777168953 3.146682814 2.214469578 5 C 6.00 2.084112605 1.546806264 -0.316808006 6 H 1.00 0.827357453 -3.019230627 1.234378266 7 C 6.00 -0.516941989 1.660700134 -1.389565130 8 H 1.00 -0.557716301 0.713895644 -3.222234712 9 C 6.00 -2.664881809 0.585910966 0.253249286 10 H 1.00 -2.592004173 1.430806038 2.137483714 11 C 6.00 -5.224519125 1.070454238 -0.945495722 12 H 1.00 -5.333859159 0.186180702 -2.803935275 13 H 1.00 -6.722671625 0.299970638 0.232982257 14 H 1.00 -5.532096630 3.093380690 -1.170415725 15 O 8.00 3.831606533 0.127965745 -1.417089096 16 O 8.00 3.251024425 -2.585714458 -1.260713133 17 H 1.00 2.751576763 -2.956086643 -2.970500795 18 H 1.00 -0.972740220 3.653581326 -1.723573649 19 O 8.00 -2.509290193 -2.073829219 0.527039206 20 O 8.00 -0.605018328 -2.659388148 2.328754531 Bond lengths in Bohr (Angstrom) 1-2 2.060756200 1-3 2.071007511 1-4 2.057378893 1-5 2.809887359 5-7 2.815895002 ( 1.090505214) ( 1.095929974) ( 1.088718020) ( 1.486928350) ( 1.490107458) 5-15 2.505486365 6-20 1.838163866 7- 8 2.063196327 7- 9 2.909923784 7-18 2.071446153 ( 1.325846282) ( 0.972714424) ( 1.091796474) ( 1.539865346) ( 1.096162094) 9-10 2.066276413 9-11 2.867667164 9-19 2.678318040 11-12 2.060993086 11-13 2.055946555 ( 1.093426385) ( 1.517504106) ( 1.417304865) ( 1.090630569) ( 1.087960060) 11-14 2.058500512 15-16 2.779494427 16-17 1.819339818 19-20 2.686132667 ( 1.089311556) ( 1.470845104) ( 0.962753167) ( 1.421440188) Bond angles 1- 5- 7 122.22157503 1- 5-15 117.51036249 2- 1- 3 107.41841294 2- 1- 4 109.19444547 2-1-5 110.83635425 3-1-4 108.13050980 3-1-5 110.43698997 4-1-5 110.72315495 5- 7- 8 109.76069495 5- 7- 9 116.85992465 5- 7-18 107.67346029 5-15-16 112.48803509 6-20-19 101.28926854 7- 5-15 119.99059211 7- 9-10 109.74020423 7- 9-11 111.12787088 7- 9-19 112.43416258 8- 7- 9 108.50527415 8- 7-18 107.09280711 9- 7-18 106.49643456 9-11-12 110.59718113 9-11-13 110.33364652 9-11-14 110.18734327 9-19-20 109.04021718 10- 9-11 110.09536608 10- 9-19 108.10707241 11- 9-19 105.21137282 12-11-13 108.50700710 12-11-14 108.37197905 13-11-14 108.78590921 15-16-17 101.72555463 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 511.66171541 Eigenvalues of metric 1 0.179E-02 0.323E-02 0.324E-02 0.535E-02 0.749E-02 0.106E-01 0.131E-01 0.145E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 475.005 MB (compressed) written to integral file ( 44.1%) Node minimum: 65.536 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 134518151. AND WROTE 17007075. INTEGRALS IN 50 RECORDS. CPU TIME: 3.01 SEC, REAL TIME: 4.25 SEC SORT2 READ 118877365. AND WROTE 135655156. INTEGRALS IN 1764 RECORDS. CPU TIME: 0.32 SEC, REAL TIME: 0.68 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 * 6.34 5.59 0.15 0.45 REAL TIME * 11.78 SEC DISK USED * 1.97 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> = 0.999839 < 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> = 0.999702 <11.1|11.1> = 0.999673 <12.1|12.1> = 0.999660 <13.1|13.1> = 0.999637 <14.1|14.1> = 0.999785 <15.1|15.1> = 0.999813 <16.1|16.1> = 0.999820 <17.1|17.1> = 0.999471 <18.1|18.1> = 0.998999 <19.1|19.1> = 0.998328 <20.1|20.1> = 0.998088 <21.1|21.1> = 0.998343 <22.1|22.1> = 0.998431 <23.1|23.1> = 0.998643 <24.1|24.1> = 0.998099 <25.1|25.1> = 0.998580 <26.1|26.1> = 0.999018 <27.1|27.1> = 0.998847 <28.1|28.1> = 0.998414 <29.1|29.1> = 0.998364 <30.1|30.1> = 0.997169 <31.1|31.1> = 0.998622 <32.1|32.1> = 0.996942 <33.1|33.1> = 0.996317 <34.1|34.1> = 0.996840 <35.1|35.1> = 0.995861 <36.1|36.1> = 0.996262 <37.1|37.1> = 0.998131 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 -494.30527341 1386.506948 -0.09907 0.67792 -0.66250 0 start 2 0.000D+00 0.128D-01 -494.89784260 1374.504095 -0.06339 0.55415 -0.56259 1 diag,B 3 0.211D-01 0.290D-02 -494.95339528 1375.987728 -0.13950 0.79444 -0.71098 2 diag,B 4 0.660D-02 0.107D-02 -494.96406757 1375.295572 -0.13511 0.77767 -0.74425 3 diag,B 5 0.256D-02 0.401D-03 -494.96640644 1375.386786 -0.14065 0.83098 -0.76937 4 diag,B 6 0.117D-02 0.139D-03 -494.96671206 1375.414437 -0.14019 0.83703 -0.77753 5 diag,B 7 0.476D-03 0.386D-04 -494.96673331 1375.413460 -0.13814 0.84266 -0.77761 6 diag,B 8 0.104D-03 0.160D-04 -494.96673750 1375.415613 -0.13787 0.84399 -0.77727 7 orth 9 0.471D-04 0.547D-05 -494.96673817 1375.417968 -0.13757 0.84483 -0.77696 8 diag,B 10 0.152D-04 0.271D-05 -494.96673836 1375.417402 -0.13759 0.84522 -0.77666 9 diag,B 11 0.807D-05 0.129D-05 -494.96673840 1375.417196 -0.13759 0.84544 -0.77654 9 diag,B 12 0.468D-05 0.477D-06 -494.96673841 1375.417301 -0.13760 0.84544 -0.77653 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -494.966738407397 Nuclear energy 511.66171541 One-electron energy -1694.33710437 Two-electron energy 687.70865056 Virial quotient -1.00023457 !RHF STATE 1.1 Dipole moment -0.13760412 0.84543680 -0.77652957 Dipole moment /Debye -0.34973189 2.14874526 -1.97361202 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.648590 -20.645855 -20.607078 -20.601498 -11.290800 -11.284836 -11.244420 -11.233781 -11.230021 -1.502890 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.474174 -1.280381 -1.219064 -1.068013 -1.006396 -0.956333 -0.831389 -0.784126 -0.744922 -0.720062 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.678840 -0.658594 -0.647997 -0.635695 -0.607906 -0.575931 -0.566698 -0.559902 -0.544934 -0.536382 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.519930 -0.514828 -0.504209 -0.463564 -0.463074 -0.437258 -0.339111 0.164186 0.172323 HOMO 37.1 -0.339111 = -9.2277eV LUMO 38.1 0.164186 = 4.4677eV LUMO-HOMO 0.503298 = 13.6954eV ********************************************************************************************************************************** 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 * 9.31 2.95 5.59 0.15 0.45 REAL TIME * 15.50 SEC DISK USED * 2.01 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 2.755529096 2.777113777 2.118558555 2 H 1.00 1.730913226 4.549896565 2.351194796 3 H 1.00 2.247725358 1.554016995 3.710802800 4 H 1.00 4.777168953 3.146682814 2.214469578 5 C 6.00 2.084112605 1.546806264 -0.316808006 6 H 1.00 0.827357453 -3.019230627 1.234378266 7 C 6.00 -0.516941989 1.660700134 -1.389565130 8 H 1.00 -0.557716301 0.713895644 -3.222234712 9 C 6.00 -2.664881809 0.585910966 0.253249286 10 H 1.00 -2.592004173 1.430806038 2.137483714 11 C 6.00 -5.224519125 1.070454238 -0.945495722 12 H 1.00 -5.333859159 0.186180702 -2.803935275 13 H 1.00 -6.722671625 0.299970638 0.232982257 14 H 1.00 -5.532096630 3.093380690 -1.170415725 15 O 8.00 3.831606533 0.127965745 -1.417089096 16 O 8.00 3.251024425 -2.585714458 -1.260713133 17 H 1.00 2.751576763 -2.956086643 -2.970500795 18 H 1.00 -0.972740220 3.653581326 -1.723573649 19 O 8.00 -2.509290193 -2.073829219 0.527039206 20 O 8.00 -0.605018328 -2.659388148 2.328754531 Bond lengths in Bohr (Angstrom) 1-2 2.060756200 1-3 2.071007511 1-4 2.057378893 1-5 2.809887359 5-7 2.815895002 ( 1.090505214) ( 1.095929974) ( 1.088718020) ( 1.486928350) ( 1.490107458) 5-15 2.505486365 6-20 1.838163866 7- 8 2.063196327 7- 9 2.909923784 7-18 2.071446153 ( 1.325846282) ( 0.972714424) ( 1.091796474) ( 1.539865346) ( 1.096162094) 9-10 2.066276413 9-11 2.867667164 9-19 2.678318040 11-12 2.060993086 11-13 2.055946555 ( 1.093426385) ( 1.517504106) ( 1.417304865) ( 1.090630569) ( 1.087960060) 11-14 2.058500512 15-16 2.779494427 16-17 1.819339818 19-20 2.686132667 ( 1.089311556) ( 1.470845104) ( 0.962753167) ( 1.421440188) Bond angles 1- 5- 7 122.22157503 1- 5-15 117.51036249 2- 1- 3 107.41841294 2- 1- 4 109.19444547 2-1-5 110.83635425 3-1-4 108.13050980 3-1-5 110.43698997 4-1-5 110.72315495 5- 7- 8 109.76069495 5- 7- 9 116.85992465 5- 7-18 107.67346029 5-15-16 112.48803509 6-20-19 101.28926854 7- 5-15 119.99059211 7- 9-10 109.74020423 7- 9-11 111.12787088 7- 9-19 112.43416258 8- 7- 9 108.50527415 8- 7-18 107.09280711 9- 7-18 106.49643456 9-11-12 110.59718113 9-11-13 110.33364652 9-11-14 110.18734327 9-19-20 109.04021718 10- 9-11 110.09536608 10- 9-19 108.10707241 11- 9-19 105.21137282 12-11-13 108.50700710 12-11-14 108.37197905 13-11-14 108.78590921 15-16-17 101.72555463 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 511.66171541 Eigenvalues of metric 1 0.357E-04 0.715E-04 0.114E-03 0.183E-03 0.214E-03 0.252E-03 0.335E-03 0.488E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 9038.987 MB (compressed) written to integral file ( 44.6%) Node minimum: 1164.968 MB, node maximum: 1355.022 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 2532497031. AND WROTE 295264499. INTEGRALS IN 851 RECORDS. CPU TIME: 55.45 SEC, REAL TIME: 78.41 SEC SORT2 READ 2052443512. AND WROTE 2330089245. INTEGRALS IN 35651 RECORDS. CPU TIME: 6.99 SEC, REAL TIME: 14.79 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 * 86.34 77.04 2.95 5.59 0.15 0.45 REAL TIME * 125.63 SEC DISK USED * 33.73 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> = 0.999960 <11.1|11.1> = 0.999960 <12.1|12.1> = 0.999946 <13.1|13.1> = 0.999949 <14.1|14.1> = 0.999946 <15.1|15.1> = 0.999943 <16.1|16.1> = 0.999951 <17.1|17.1> = 0.999935 <18.1|18.1> = 0.999917 <19.1|19.1> = 0.999908 <20.1|20.1> = 0.999906 <21.1|21.1> = 0.999894 <22.1|22.1> = 0.999905 <23.1|23.1> = 0.999898 <24.1|24.1> = 0.999900 <25.1|25.1> = 0.999898 <26.1|26.1> = 0.999916 <27.1|27.1> = 0.999887 <28.1|28.1> = 0.999914 <29.1|29.1> = 0.999908 <30.1|30.1> = 0.999915 <31.1|31.1> = 0.999883 <32.1|32.1> = 0.999852 <33.1|33.1> = 0.999882 <34.1|34.1> = 0.999839 <35.1|35.1> = 0.999844 <36.1|36.1> = 0.999839 <37.1|37.1> = 0.999855 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 -495.04823785 1375.426526 -0.13712 0.84837 -0.77612 0 start 2 0.000D+00 0.303D-02 -495.09944194 1375.989256 -0.12683 0.83562 -0.75267 1 diag,B 3 0.885D-02 0.477D-03 -495.10278941 1375.576151 -0.13093 0.84965 -0.75269 2 diag,B 4 0.238D-02 0.108D-03 -495.10316207 1375.547752 -0.13840 0.87769 -0.75723 3 diag,B 5 0.641D-03 0.337D-04 -495.10320444 1375.471142 -0.14236 0.88620 -0.75895 4 diag,B 6 0.180D-03 0.121D-04 -495.10320972 1375.473977 -0.14412 0.89221 -0.76011 5 diag,B 7 0.762D-04 0.434D-05 -495.10321036 1375.474557 -0.14472 0.89315 -0.76070 6 diag,B 8 0.266D-04 0.193D-05 -495.10321052 1375.474669 -0.14481 0.89375 -0.76091 7 orth 9 0.108D-04 0.746D-06 -495.10321055 1375.475035 -0.14485 0.89385 -0.76102 8 diag,B 10 0.354D-05 0.363D-06 -495.10321055 1375.475023 -0.14482 0.89388 -0.76104 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -495.103210554254 Nuclear energy 511.66171541 One-electron energy -1694.50243733 Two-electron energy 687.73751137 Virial quotient -1.00093263 !RHF STATE 1.1 Dipole moment -0.14482345 0.89387743 -0.76103775 Dipole moment /Debye -0.36808038 2.27186101 -1.93423832 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.650025 -20.645191 -20.610802 -20.602964 -11.290741 -11.286125 -11.241309 -11.228001 -11.223917 -1.503157 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.475460 -1.281101 -1.220602 -1.067900 -1.006623 -0.956273 -0.832813 -0.786249 -0.748369 -0.723402 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.681292 -0.661331 -0.651578 -0.638631 -0.611322 -0.578045 -0.569221 -0.562095 -0.547086 -0.538168 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.522705 -0.518464 -0.506959 -0.467939 -0.466068 -0.441131 -0.341283 0.044072 0.052352 HOMO 37.1 -0.341283 = -9.2868eV LUMO 38.1 0.044072 = 1.1993eV LUMO-HOMO 0.385355 = 10.4860eV ********************************************************************************************************************************** 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 * 150.45 64.11 77.04 2.95 5.59 0.15 0.45 REAL TIME * 215.90 SEC DISK USED * 33.89 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: 426.17 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 15.50 sec Construction of ABS: Pseudo-inverse stability 2.47E-10 Smallest eigenvalue of S 2.43E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.62E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 2.43E-05 (threshold= 2.43E-05, 0 functions deleted, 836 kept) Construction of CABS: Pseudo-inverse stability 5.62E-10 Smallest eigenvalue of S 2.03E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 2.03E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 2.03E-06 (threshold= 2.03E-06, 0 functions deleted, 836 kept) CPU time for basis constructions 1.78 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 2.69 sec TOTAL ALPHA BETA Singles Contributions MO -0.003504432 -0.001775582 -0.001728850 Singles Contributions CABS -0.022116290 -0.011096127 -0.011020163 Pure DF-RHF relaxation -0.022024384 CPU time for singles 7.26 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 344.22 sec CPU time for F12 matrices 321.00 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 1.48426115 -2.01405788 -497.13929282 -2.0361E+00 4.82E-01 14.40 1 1 1 0 0 2 1.48401473 -2.01354353 -497.13877847 5.1436E-04 1.55E-04 77.58 0 0 0 1 1 3 1.48433194 -2.01388193 -497.13911686 -3.3840E-04 9.69E-07 141.54 0 0 0 2 2 4 1.48433640 -2.01388369 -497.13911863 -1.7635E-06 6.03E-09 215.76 0 0 0 3 3 5 1.48433710 -2.01388370 -497.13911864 -1.0804E-08 4.81E-11 303.30 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.48744911 -2.02400951 -497.14924445 -1.0126E-02 4.57E-04 368.76 1 1 1 1 1 7 1.48744561 -2.02400922 -497.14924416 2.9582E-07 1.68E-08 449.20 1 1 1 2 2 8 1.48744594 -2.02400936 -497.14924430 -1.4281E-07 3.60E-11 559.48 1 1 1 3 3 CPU time for iterative RMP2-F12 559.48 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.349869921 -0.304962296 -0.023561620 -0.021346005 RMP2-F12/3*C(FIX) -0.339744260 -0.297806469 -0.022007799 -0.019929992 RMP2-F12/3*C(DX) -0.344432479 -0.302363907 -0.022080326 -0.019988246 RMP2-F12/3*C(FIX,DX) -0.380146814 -0.336658821 -0.022748745 -0.020739248 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.670635008 -1.246526211 -0.219083196 -0.205025601 RMP2-F12/3C(FIX) -2.020504929 -1.551488507 -0.242644816 -0.226371606 RMP2-F12/3*C(FIX) -2.010379268 -1.544332680 -0.241090995 -0.224955593 RMP2-F12/3*C(DX) -2.015067488 -1.548890118 -0.241163523 -0.225013847 RMP2-F12/3*C(FIX,DX) -2.050781822 -1.583185032 -0.241831941 -0.225764849 Reference energy -495.103210554250 CABS relaxation correction to RHF -0.022024384145 New reference energy -495.125234938396 RMP2-F12 singles (MO) energy -0.003504432077 RMP2-F12 pair energy -2.020504928864 RMP2-F12 correlation energy -2.024009360941 RMP2-F12/3C(FIX) energy -497.149244299336 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.47908102 -1.66846495 -496.77167551 -1.66846495 -0.00540793 0.23D-04 0.20D-02 1 1 1809.09 2 1.48379253 -1.67426057 -496.77747113 -0.00579562 -0.00000712 0.59D-06 0.31D-05 2 2 1894.45 3 1.48391012 -1.67433913 -496.77754968 -0.00007855 -0.00000004 0.15D-07 0.12D-07 3 3 1949.41 4 1.48391165 -1.67433910 -496.77754965 0.00000003 0.00000000 0.28D-09 0.61D-10 4 4 2007.11 Norm of t1 vector: 0.04123115 S-energy: -0.00289819 T1 diagnostic: 0.00037151 Norm of t2 vector: 0.69441460 P-energy: -1.67144091 Alpha-Beta: -1.24812081 Alpha-Alpha: -0.21875854 Beta-Beta: -0.20456156 Spin contamination 0.00000000 Reference energy -495.125234938393 RHF-RMP2 correlation energy -1.674339099786 !RHF-RMP2 energy -496.799574038179 (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 1.47442248 -1.64028662 -496.74349717 -1.64028662 -0.04673530 0.87D-02 0.81D-02 1 1 4813.61 2 1.51288240 -1.68130302 -496.78451358 -0.04101640 -0.00421591 0.52D-03 0.13D-02 2 2 6772.55 3 1.53145784 -1.69084285 -496.79405340 -0.00953982 -0.00057049 0.35D-03 0.95D-04 3 3 8484.87 4 1.54095337 -1.69423201 -496.79744257 -0.00338917 -0.00014058 0.95D-04 0.26D-04 4 4 10081.40 5 1.54616901 -1.69486688 -496.79807744 -0.00063487 -0.00005455 0.52D-04 0.62D-05 5 5 11483.78 6 1.55058537 -1.69525914 -496.79846970 -0.00039226 -0.00001520 0.12D-04 0.26D-05 6 6 12697.83 7 1.55343036 -1.69546602 -496.79867658 -0.00020688 -0.00000367 0.22D-05 0.73D-06 6 2 14118.62 8 1.55431148 -1.69553545 -496.79874601 -0.00006943 -0.00000072 0.51D-06 0.13D-06 6 1 15613.40 9 1.55466784 -1.69556022 -496.79877077 -0.00002476 -0.00000017 0.11D-06 0.29D-07 6 3 16837.45 10 1.55463997 -1.69554853 -496.79875908 0.00001169 -0.00000004 0.25D-07 0.72D-08 6 5 18068.16 11 1.55469097 -1.69554675 -496.79875730 0.00000178 -0.00000001 0.48D-08 0.13D-08 6 4 19255.51 12 1.55470120 -1.69554557 -496.79875612 0.00000118 0.00000000 0.12D-08 0.33D-09 6 6 20461.92 Norm of t1 vector: 0.18853127 S-energy: -0.00381006 T1 diagnostic: 0.01701047 D1 diagnostic: 0.07463305 Norm of t2 vector: 0.72052561 P-energy: -1.69173551 Alpha-Beta: -1.31108777 Alpha-Alpha: -0.19730444 Beta-Beta: -0.18334329 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Alpha-Alpha] 28 1 24 0.05888632 Spin contamination 0.00000000 RESULTS ======= Reference energy -495.103210554248 CABS relaxation correction to RHF -0.022024384145 New reference energy -495.125234938393 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.003810062993 RCCSD-F12a pair energy -2.030201602257 RCCSD-F12a correlation energy -2.034011665250 Triples (T) contribution -0.069647258618 Total correlation energy -2.103658923867 RHF-RCCSD-F12a energy -497.159246603643 RHF-RCCSD[T]-F12a energy -497.231857146206 RHF-RCCSD-T-F12a energy -497.227826975262 !RHF-RCCSD(T)-F12a energy -497.228893862261 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 (12 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 * 47467.30 47316.85 64.11 77.04 2.95 5.59 0.15 0.45 REAL TIME * 52643.10 SEC DISK USED * 144.44 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 -497.22889386 -495.10321055 -494.96673841 -488.65844375 ********************************************************************************************************************************** Variable memory released