Primary working directories : /scratch/8204616 Secondary working directories : /scratch/8204616 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/methyl/23-hp/ts-via-16ooh-15/avtz/f12/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/methyl/23-hp/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 node121.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 1.6312582834 -1.37083964 -1.1057310243 H 1.1812100759 -2.3441589532 -0.9180624172 H 1.4035149078 -1.0670916222 -2.1271073279 H 2.7115662455 -1.4584694675 -1.0011378169 C 1.0896643504 -0.356048126 -0.1148275502 C -0.4653708872 -0.2500133311 -0.2309070707 H -0.7112319781 -0.2797869062 -1.2974718078 C -1.0185645403 1.0126597042 0.3817683099 H 0.1068969802 1.7312710431 0.4380439682 H -1.2680731333 0.890382978 1.4334888462 C -2.0031874567 1.8103595638 -0.4230314559 H -2.9300817454 1.2421864365 -0.5452030738 H -2.2464721978 2.753180068 0.0640613034 H -1.6114915074 2.028526896 -1.4173549969 C 1.5504850907 -0.6549012283 1.3042971056 H 1.1167999463 0.0308855024 2.026936102 H 1.2689116113 -1.669672526 1.5773884204 H 2.6349229293 -0.5620531681 1.3502410889 O 1.5819103951 0.8983553191 -0.5877234906 O 1.2758778454 1.9006063613 0.3217880513 O -0.9685717569 -1.4255245739 0.3928751101 O -2.3788155017 -1.4582027591 0.1916731867 H -2.4608939565 -2.1612215708 -0.4608864606 } 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= 0.25 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/node121.steno.dcsc.ku.dk(x86_64) 64 bit mpp version DATE: 25-Nov-17 TIME: 22:50:31 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 2860000000 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 3.082631405 -2.590511490 -2.089528811 2 H 1.00 2.232163547 -4.429818430 -1.734886540 3 H 1.00 2.652258797 -2.016510923 -4.019650302 4 H 1.00 5.124117591 -2.756107865 -1.891876294 5 C 6.00 2.059167197 -0.672833448 -0.216992622 6 C 6.00 -0.879423526 -0.472456725 -0.436351125 7 H 1.00 -1.344033655 -0.528720628 -2.451866380 8 C 6.00 -1.924808028 1.913649505 0.721437551 9 H 1.00 0.202006017 3.271628131 0.827783133 10 H 1.00 -2.396310937 1.682579980 2.708901332 11 C 6.00 -3.785475683 3.421083775 -0.799413597 12 H 1.00 -5.537052041 2.347392169 -1.030284495 13 H 1.00 -4.245217216 5.202756319 0.121058319 14 H 1.00 -3.045277612 3.833360284 -2.678412775 15 C 6.00 2.929992192 -1.237583965 2.464764324 16 H 1.00 2.110446042 0.058365141 3.830354119 17 H 1.00 2.397895430 -3.155223803 2.980832117 18 H 1.00 4.979282714 -1.062126559 2.551585869 19 O 8.00 2.989377411 1.697645522 -1.110636438 20 O 8.00 2.411059705 3.591625506 0.608091289 21 O 8.00 -1.830335359 -2.693851038 0.742426362 22 O 8.00 -4.495309815 -2.755603859 0.362209830 23 H 1.00 -4.650415616 -4.084116878 -0.870949188 Bond lengths in Bohr (Angstrom) 1-2 2.057210913 1-3 2.059142103 1-4 2.057706132 1-5 2.869034652 5-6 2.953571470 ( 1.088629129) ( 1.089651071) ( 1.088891188) ( 1.518227750) ( 1.562962707) 5-15 2.875604221 5-19 2.698714668 6- 7 2.069137487 6- 8 2.850755394 6-21 2.688557675 ( 1.521704216) ( 1.428098296) ( 1.094940400) ( 1.508554783) ( 1.422723447) 8- 9 2.525619392 8-10 2.055655710 8-11 2.836799326 9-20 2.242895678 11-12 2.067398069 ( 1.336500221) ( 1.087806151) ( 1.501169550) ( 1.186889275) ( 1.094019940) 11-13 2.057422630 11-14 2.061189709 15-16 2.053284068 15-17 2.055917188 15-18 2.058619665 ( 1.088741165) ( 1.090734617) ( 1.086551133) ( 1.087944519) ( 1.089374609) 19-20 2.622143504 21-22 2.692669099 22-23 1.819254192 ( 1.387578581) ( 1.424899118) ( 0.962707856) Bond angles 1- 5- 6 110.59691696 1- 5-15 111.67706523 1- 5-19 104.36077642 2- 1- 3 108.93009117 2-1-4 108.76205096 2-1-5 109.73184184 3-1-4 108.65251360 3-1-5 110.54209964 4- 1- 5 110.18267121 5- 6- 7 107.09179444 5- 6- 8 113.04573529 5- 6-21 105.26465435 5-15-16 112.04994641 5-15-17 109.81002602 5-15-18 108.90818102 5-19-20 109.96101651 6- 5-15 112.57436060 6- 5-19 104.99615273 6- 8- 9 99.11082058 6- 8-10 112.50018919 6- 8-11 117.87618468 6-21-22 107.88391640 7- 6- 8 109.63505984 7- 6-21 108.97736886 8- 6-21 112.56954293 8- 9-20 154.41923220 8-11-12 109.85269659 8-11-13 111.52318292 8-11-14 111.06774316 9- 8-10 102.29115040 9- 8-11 106.80958492 9-20-19 100.27510919 10- 8-11 115.31650345 12-11-13 108.08212846 12-11-14 107.83821368 13-11-14 108.35357451 15- 5-19 112.14423527 16-15-17 108.56992591 16-15-18 108.39021468 17-15-18 109.05957591 21-22-23 101.35234698 NUCLEAR CHARGE: 81 NUMBER OF PRIMITIVE AOS: 189 NUMBER OF SYMMETRY AOS: 189 NUMBER OF CONTRACTIONS: 63 ( 63A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 53 ( 53A ) NUCLEAR REPULSION ENERGY 620.28314605 Eigenvalues of metric 1 0.202E+00 0.209E+00 0.223E+00 0.235E+00 0.273E+00 0.308E+00 0.343E+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 11.796 MB (compressed) written to integral file ( 65.8%) Node minimum: 1.573 MB, node maximum: 1.835 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 291312. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 291312 RECORD LENGTH: 524288 Memory used in sort: 0.85 MW SORT1 READ 2202680. AND WROTE 252526. INTEGRALS IN 1 RECORDS. CPU TIME: 0.07 SEC, REAL TIME: 0.14 SEC SORT2 READ 1794446. AND WROTE 2033136. INTEGRALS IN 49 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.02 SEC Node minimum: 289584. Node maximum: 291312. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 8.06 500 610 700 900 950 970 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 * 0.63 0.49 REAL TIME * 1.33 SEC DISK USED * 36.13 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: 41+ 40- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.62E-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: 41 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 -527.11103277 1627.856496 -1.05009 -1.35211 -0.88300 0 start 2 0.000D+00 0.689D-02 -527.19781746 1624.239182 -0.56997 -0.81556 -0.47275 1 diag,B 3 0.107D-01 0.226D-02 -527.21199533 1622.548731 -0.43024 -0.66389 -0.38884 2 diag,B 4 0.428D-02 0.789D-03 -527.21555982 1622.235342 -0.36021 -0.59683 -0.36562 3 diag,B 5 0.189D-02 0.424D-03 -527.21721678 1622.193865 -0.32581 -0.57845 -0.37194 4 diag,B 6 0.131D-02 0.271D-03 -527.21827981 1622.155872 -0.27343 -0.56769 -0.37731 5 diag,B 7 0.132D-02 0.172D-03 -527.21869226 1622.115324 -0.23434 -0.56522 -0.37883 6 fixocc 8 0.807D-03 0.120D-03 -527.21901703 1622.082465 -0.17347 -0.56177 -0.38026 7 diag,B 9 0.104D-02 0.569D-04 -527.21908835 1622.065698 -0.14003 -0.55906 -0.38037 8 diag,B 10 0.539D-03 0.215D-04 -527.21909635 1622.057037 -0.12932 -0.55732 -0.38046 9 orth 11 0.172D-03 0.111D-04 -527.21909805 1622.056350 -0.12738 -0.55675 -0.38041 9 diag,B 12 0.441D-04 0.933D-05 -527.21909995 1622.055857 -0.12654 -0.55642 -0.38049 9 diag,B 13 0.478D-04 0.767D-05 -527.21910268 1622.055117 -0.12419 -0.55599 -0.38047 9 diag,B 14 0.988D-04 0.488D-05 -527.21910383 1622.053574 -0.12236 -0.55586 -0.38049 9 diag,B 15 0.812D-04 0.251D-05 -527.21910403 1622.053368 -0.12200 -0.55582 -0.38049 9 diag,B 16 0.353D-04 0.112D-05 -527.21910405 1622.053043 -0.12171 -0.55580 -0.38052 9 diag,B 17 0.105D-04 0.534D-06 -527.21910406 1622.052988 -0.12164 -0.55579 -0.38054 9 diag,B 18 0.397D-05 0.202D-06 -527.21910406 1622.052963 -0.12162 -0.55579 -0.38054 0 orth Final alpha occupancy: 41 Final beta occupancy: 40 !RHF STATE 1.1 Energy -527.219104058930 Nuclear energy 620.28314605 One-electron energy -1958.52873153 Two-electron energy 811.02648143 Virial quotient -1.00879688 !RHF STATE 1.1 Dipole moment -0.12162464 -0.55578950 -0.38054480 Dipole moment /Debye -0.30911875 -1.41258347 -0.96718507 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.335112 -20.331338 -20.315670 -20.314744 -11.124333 -11.105092 -11.054375 -11.048872 -11.041375 -11.030265 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.428189 -1.409057 -1.164899 -1.127570 -1.014889 -0.985017 -0.917008 -0.883198 -0.772629 -0.725348 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.636194 -0.630544 -0.609659 -0.591674 -0.580103 -0.556229 -0.542695 -0.521663 -0.515988 -0.512189 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.496972 -0.488804 -0.480573 -0.465044 -0.438036 -0.420482 -0.398749 -0.372476 -0.350288 -0.335072 41.1 42.1 43.1 -0.330923 0.451896 0.467476 HOMO 41.1 -0.330923 = -9.0049eV LUMO 42.1 0.451896 = 12.2967eV LUMO-HOMO 0.782819 = 21.3016eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 8.06 500 610 700 900 950 970 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 0.79 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL RHF INT CPU TIMES * 0.89 0.26 0.49 REAL TIME * 2.12 SEC DISK USED * 102.54 MB SF USED * 0.02 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 3.082631405 -2.590511490 -2.089528811 2 H 1.00 2.232163547 -4.429818430 -1.734886540 3 H 1.00 2.652258797 -2.016510923 -4.019650302 4 H 1.00 5.124117591 -2.756107865 -1.891876294 5 C 6.00 2.059167197 -0.672833448 -0.216992622 6 C 6.00 -0.879423526 -0.472456725 -0.436351125 7 H 1.00 -1.344033655 -0.528720628 -2.451866380 8 C 6.00 -1.924808028 1.913649505 0.721437551 9 H 1.00 0.202006017 3.271628131 0.827783133 10 H 1.00 -2.396310937 1.682579980 2.708901332 11 C 6.00 -3.785475683 3.421083775 -0.799413597 12 H 1.00 -5.537052041 2.347392169 -1.030284495 13 H 1.00 -4.245217216 5.202756319 0.121058319 14 H 1.00 -3.045277612 3.833360284 -2.678412775 15 C 6.00 2.929992192 -1.237583965 2.464764324 16 H 1.00 2.110446042 0.058365141 3.830354119 17 H 1.00 2.397895430 -3.155223803 2.980832117 18 H 1.00 4.979282714 -1.062126559 2.551585869 19 O 8.00 2.989377411 1.697645522 -1.110636438 20 O 8.00 2.411059705 3.591625506 0.608091289 21 O 8.00 -1.830335359 -2.693851038 0.742426362 22 O 8.00 -4.495309815 -2.755603859 0.362209830 23 H 1.00 -4.650415616 -4.084116878 -0.870949188 Bond lengths in Bohr (Angstrom) 1-2 2.057210913 1-3 2.059142103 1-4 2.057706132 1-5 2.869034652 5-6 2.953571470 ( 1.088629129) ( 1.089651071) ( 1.088891188) ( 1.518227750) ( 1.562962707) 5-15 2.875604221 5-19 2.698714668 6- 7 2.069137487 6- 8 2.850755394 6-21 2.688557675 ( 1.521704216) ( 1.428098296) ( 1.094940400) ( 1.508554783) ( 1.422723447) 8- 9 2.525619392 8-10 2.055655710 8-11 2.836799326 9-20 2.242895678 11-12 2.067398069 ( 1.336500221) ( 1.087806151) ( 1.501169550) ( 1.186889275) ( 1.094019940) 11-13 2.057422630 11-14 2.061189709 15-16 2.053284068 15-17 2.055917188 15-18 2.058619665 ( 1.088741165) ( 1.090734617) ( 1.086551133) ( 1.087944519) ( 1.089374609) 19-20 2.622143504 21-22 2.692669099 22-23 1.819254192 ( 1.387578581) ( 1.424899118) ( 0.962707856) Bond angles 1- 5- 6 110.59691696 1- 5-15 111.67706523 1- 5-19 104.36077642 2- 1- 3 108.93009117 2-1-4 108.76205096 2-1-5 109.73184184 3-1-4 108.65251360 3-1-5 110.54209964 4- 1- 5 110.18267121 5- 6- 7 107.09179444 5- 6- 8 113.04573529 5- 6-21 105.26465435 5-15-16 112.04994641 5-15-17 109.81002602 5-15-18 108.90818102 5-19-20 109.96101651 6- 5-15 112.57436060 6- 5-19 104.99615273 6- 8- 9 99.11082058 6- 8-10 112.50018919 6- 8-11 117.87618468 6-21-22 107.88391640 7- 6- 8 109.63505984 7- 6-21 108.97736886 8- 6-21 112.56954293 8- 9-20 154.41923220 8-11-12 109.85269659 8-11-13 111.52318292 8-11-14 111.06774316 9- 8-10 102.29115040 9- 8-11 106.80958492 9-20-19 100.27510919 10- 8-11 115.31650345 12-11-13 108.08212846 12-11-14 107.83821368 13-11-14 108.35357451 15- 5-19 112.14423527 16-15-17 108.56992591 16-15-18 108.39021468 17-15-18 109.05957591 21-22-23 101.35234698 NUCLEAR CHARGE: 81 NUMBER OF PRIMITIVE AOS: 361 NUMBER OF SYMMETRY AOS: 351 NUMBER OF CONTRACTIONS: 205 ( 205A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 53 ( 53A ) NUCLEAR REPULSION ENERGY 620.28314605 Eigenvalues of metric 1 0.148E-02 0.272E-02 0.357E-02 0.383E-02 0.479E-02 0.720E-02 0.920E-02 0.121E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 753.664 MB (compressed) written to integral file ( 43.4%) Node minimum: 96.731 MB, node maximum: 118.227 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 31847452. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15991171 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 217031456. AND WROTE 27563833. INTEGRALS IN 80 RECORDS. CPU TIME: 4.63 SEC, REAL TIME: 6.65 SEC SORT2 READ 191974782. AND WROTE 222932170. INTEGRALS IN 3073 RECORDS. CPU TIME: 0.50 SEC, REAL TIME: 1.01 SEC Node minimum: 31838404. Node maximum: 31856503. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.49 500 610 700 900 950 970 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 0.88 700 1000 520 2100 1001 GEOM BASIS MCVARS RHF BASIS PROGRAMS * TOTAL INT RHF INT CPU TIMES * 9.48 8.57 0.26 0.49 REAL TIME * 14.54 SEC DISK USED * 3.13 GB SF USED * 0.02 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: 41+ 40- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.62E-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: 205 Previous basis size: 63 Previous occupation: 41 Previous closed-shells: 40 Previous core-orbitals: 10 Present occupation: 41 Present closed-shells: 40 Present core-orbitals: 10 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> = 0.999830 < 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> = 0.999829 <11.1|11.1> = 0.999664 <12.1|12.1> = 0.999669 <13.1|13.1> = 0.999656 <14.1|14.1> = 0.999611 <15.1|15.1> = 0.999795 <16.1|16.1> = 0.999799 <17.1|17.1> = 0.999865 <18.1|18.1> = 0.999724 <19.1|19.1> = 0.999638 <20.1|20.1> = 0.999070 <21.1|21.1> = 0.998572 <22.1|22.1> = 0.998285 <23.1|23.1> = 0.998330 <24.1|24.1> = 0.998297 <25.1|25.1> = 0.998989 <26.1|26.1> = 0.998339 <27.1|27.1> = 0.998972 <28.1|28.1> = 0.998968 <29.1|29.1> = 0.999394 <30.1|30.1> = 0.998345 <31.1|31.1> = 0.998353 <32.1|32.1> = 0.997521 <33.1|33.1> = 0.997833 <34.1|34.1> = 0.998719 <35.1|35.1> = 0.998186 <36.1|36.1> = 0.998117 <37.1|37.1> = 0.997302 <38.1|38.1> = 0.996034 <39.1|39.1> = 0.996168 <40.1|40.1> = 0.996340 <41.1|41.1> = 0.996649 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 -533.28704969 1629.032779 -0.13072 -0.53925 -0.37303 0 start 2 0.000D+00 0.115D-01 -533.88251683 1617.060847 -0.07835 -0.47490 -0.29379 1 diag,B 3 0.195D-01 0.256D-02 -533.93698007 1618.064500 -0.33352 -0.70198 -0.42786 2 diag,B 4 0.599D-02 0.952D-03 -533.94740643 1617.638321 -0.39415 -0.72551 -0.43564 3 diag,B 5 0.225D-02 0.355D-03 -533.95040707 1617.640820 -0.49724 -0.78653 -0.45669 4 diag,B 6 0.101D-02 0.178D-03 -533.95150953 1617.744089 -0.55300 -0.79873 -0.45878 5 diag,B 7 0.494D-03 0.104D-03 -533.95219779 1617.757377 -0.60318 -0.81054 -0.46163 6 diag,B 8 0.259D-03 0.935D-04 -533.95306885 1617.793812 -0.67129 -0.81754 -0.45976 7 orth 9 0.337D-03 0.786D-04 -533.95438408 1617.872314 -0.80065 -0.82674 -0.45871 8 diag,B 10 0.656D-03 0.531D-04 -533.95501415 1617.918891 -0.90259 -0.83044 -0.45479 9 diag,B 11 0.536D-03 0.329D-04 -533.95515543 1617.943658 -0.94983 -0.83022 -0.45313 9 diag,B 12 0.252D-03 0.163D-04 -533.95518432 1617.957529 -0.98571 -0.82966 -0.45196 9 diag,B 13 0.219D-03 0.133D-04 -533.95518727 1617.958103 -0.97720 -0.82960 -0.45173 9 diag,B 14 0.764D-04 0.544D-05 -533.95518858 1617.958922 -0.98179 -0.82923 -0.45176 9 diag,B 15 0.309D-04 0.151D-05 -533.95518871 1617.959946 -0.98239 -0.82908 -0.45170 9 diag,B 16 0.580D-05 0.746D-06 -533.95518873 1617.959685 -0.98244 -0.82900 -0.45168 0 orth Final alpha occupancy: 41 Final beta occupancy: 40 !RHF STATE 1.1 Energy -533.955188728600 Nuclear energy 620.28314605 One-electron energy -1963.21817748 Two-electron energy 808.97984271 Virial quotient -1.00037426 !RHF STATE 1.1 Dipole moment -0.98244159 -0.82900000 -0.45167840 Dipole moment /Debye -2.49695389 -2.10696981 -1.14797679 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.636026 -20.635528 -20.607568 -20.606783 -11.303255 -11.300796 -11.263430 -11.241347 -11.229056 -11.220310 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.502530 -1.481529 -1.248896 -1.187887 -1.079541 -1.032288 -0.948512 -0.940360 -0.829536 -0.785198 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.729176 -0.703567 -0.685345 -0.651833 -0.648660 -0.622210 -0.616235 -0.583561 -0.573402 -0.565989 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.545838 -0.541116 -0.534895 -0.525391 -0.502415 -0.496871 -0.484983 -0.473136 -0.451088 -0.420607 41.1 42.1 43.1 -0.384972 0.168848 0.192317 HOMO 41.1 -0.384972 = -10.4756eV LUMO 42.1 0.168848 = 4.5946eV LUMO-HOMO 0.553820 = 15.0702eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.49 500 610 700 900 950 970 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 2.10 700 1000 520 2100 1001 2101 GEOM BASIS MCVARS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT CPU TIMES * 15.88 6.41 8.57 0.26 0.49 REAL TIME * 21.95 SEC DISK USED * 3.18 GB SF USED * 0.17 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 3.082631405 -2.590511490 -2.089528811 2 H 1.00 2.232163547 -4.429818430 -1.734886540 3 H 1.00 2.652258797 -2.016510923 -4.019650302 4 H 1.00 5.124117591 -2.756107865 -1.891876294 5 C 6.00 2.059167197 -0.672833448 -0.216992622 6 C 6.00 -0.879423526 -0.472456725 -0.436351125 7 H 1.00 -1.344033655 -0.528720628 -2.451866380 8 C 6.00 -1.924808028 1.913649505 0.721437551 9 H 1.00 0.202006017 3.271628131 0.827783133 10 H 1.00 -2.396310937 1.682579980 2.708901332 11 C 6.00 -3.785475683 3.421083775 -0.799413597 12 H 1.00 -5.537052041 2.347392169 -1.030284495 13 H 1.00 -4.245217216 5.202756319 0.121058319 14 H 1.00 -3.045277612 3.833360284 -2.678412775 15 C 6.00 2.929992192 -1.237583965 2.464764324 16 H 1.00 2.110446042 0.058365141 3.830354119 17 H 1.00 2.397895430 -3.155223803 2.980832117 18 H 1.00 4.979282714 -1.062126559 2.551585869 19 O 8.00 2.989377411 1.697645522 -1.110636438 20 O 8.00 2.411059705 3.591625506 0.608091289 21 O 8.00 -1.830335359 -2.693851038 0.742426362 22 O 8.00 -4.495309815 -2.755603859 0.362209830 23 H 1.00 -4.650415616 -4.084116878 -0.870949188 Bond lengths in Bohr (Angstrom) 1-2 2.057210913 1-3 2.059142103 1-4 2.057706132 1-5 2.869034652 5-6 2.953571470 ( 1.088629129) ( 1.089651071) ( 1.088891188) ( 1.518227750) ( 1.562962707) 5-15 2.875604221 5-19 2.698714668 6- 7 2.069137487 6- 8 2.850755394 6-21 2.688557675 ( 1.521704216) ( 1.428098296) ( 1.094940400) ( 1.508554783) ( 1.422723447) 8- 9 2.525619392 8-10 2.055655710 8-11 2.836799326 9-20 2.242895678 11-12 2.067398069 ( 1.336500221) ( 1.087806151) ( 1.501169550) ( 1.186889275) ( 1.094019940) 11-13 2.057422630 11-14 2.061189709 15-16 2.053284068 15-17 2.055917188 15-18 2.058619665 ( 1.088741165) ( 1.090734617) ( 1.086551133) ( 1.087944519) ( 1.089374609) 19-20 2.622143504 21-22 2.692669099 22-23 1.819254192 ( 1.387578581) ( 1.424899118) ( 0.962707856) Bond angles 1- 5- 6 110.59691696 1- 5-15 111.67706523 1- 5-19 104.36077642 2- 1- 3 108.93009117 2-1-4 108.76205096 2-1-5 109.73184184 3-1-4 108.65251360 3-1-5 110.54209964 4- 1- 5 110.18267121 5- 6- 7 107.09179444 5- 6- 8 113.04573529 5- 6-21 105.26465435 5-15-16 112.04994641 5-15-17 109.81002602 5-15-18 108.90818102 5-19-20 109.96101651 6- 5-15 112.57436060 6- 5-19 104.99615273 6- 8- 9 99.11082058 6- 8-10 112.50018919 6- 8-11 117.87618468 6-21-22 107.88391640 7- 6- 8 109.63505984 7- 6-21 108.97736886 8- 6-21 112.56954293 8- 9-20 154.41923220 8-11-12 109.85269659 8-11-13 111.52318292 8-11-14 111.06774316 9- 8-10 102.29115040 9- 8-11 106.80958492 9-20-19 100.27510919 10- 8-11 115.31650345 12-11-13 108.08212846 12-11-14 107.83821368 13-11-14 108.35357451 15- 5-19 112.14423527 16-15-17 108.56992591 16-15-18 108.39021468 17-15-18 109.05957591 21-22-23 101.35234698 NUCLEAR CHARGE: 81 NUMBER OF PRIMITIVE AOS: 553 NUMBER OF SYMMETRY AOS: 533 NUMBER OF CONTRACTIONS: 417 ( 417A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 53 ( 53A ) NUCLEAR REPULSION ENERGY 620.28314605 Eigenvalues of metric 1 0.227E-04 0.454E-04 0.781E-04 0.101E-03 0.162E-03 0.181E-03 0.187E-03 0.258E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 14234.681 MB (compressed) written to integral file ( 43.6%) Node minimum: 1937.244 MB, node maximum: 2112.094 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 542552325. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 17 SEGMENT LENGTH: 31995432 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 4085568215. AND WROTE 476298635. INTEGRALS IN 1373 RECORDS. CPU TIME: 77.79 SEC, REAL TIME: 105.08 SEC SORT2 READ 3302857660. AND WROTE 3797866281. INTEGRALS IN 55069 RECORDS. CPU TIME: 8.64 SEC, REAL TIME: 18.46 SEC Node minimum: 542514975. Node maximum: 542589678. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.32 500 610 700 900 950 970 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 2.68 700 1000 520 2100 1001 2101 1002 GEOM BASIS MCVARS RHF BASIS RHF BASIS PROGRAMS * TOTAL INT RHF INT RHF INT CPU TIMES * 124.30 108.40 6.41 8.57 0.26 0.49 REAL TIME * 169.78 SEC DISK USED * 53.79 GB SF USED * 0.17 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: 41+ 40- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.62E-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: 417 Previous basis size: 205 Previous occupation: 41 Previous closed-shells: 40 Previous core-orbitals: 10 Present occupation: 41 Present closed-shells: 40 Present core-orbitals: 10 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> = 0.999999 <11.1|11.1> = 0.999960 <12.1|12.1> = 0.999961 <13.1|13.1> = 0.999951 <14.1|14.1> = 0.999955 <15.1|15.1> = 0.999947 <16.1|16.1> = 0.999950 <17.1|17.1> = 0.999956 <18.1|18.1> = 0.999947 <19.1|19.1> = 0.999945 <20.1|20.1> = 0.999923 <21.1|21.1> = 0.999906 <22.1|22.1> = 0.999913 <23.1|23.1> = 0.999899 <24.1|24.1> = 0.999888 <25.1|25.1> = 0.999913 <26.1|26.1> = 0.999903 <27.1|27.1> = 0.999917 <28.1|28.1> = 0.999896 <29.1|29.1> = 0.999907 <30.1|30.1> = 0.999915 <31.1|31.1> = 0.999896 <32.1|32.1> = 0.999927 <33.1|33.1> = 0.999911 <34.1|34.1> = 0.999901 <35.1|35.1> = 0.999894 <36.1|36.1> = 0.999846 <37.1|37.1> = 0.999866 <38.1|38.1> = 0.999859 <39.1|39.1> = 0.999849 <40.1|40.1> = 0.999836 <41.1|41.1> = 0.999862 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 -534.04233975 1617.964416 -0.98022 -0.82799 -0.45058 0 start 2 0.000D+00 0.277D-02 -534.09619182 1618.555043 -0.95632 -0.81530 -0.42527 1 diag,B 3 0.904D-02 0.438D-03 -534.09973318 1618.099239 -0.95309 -0.81705 -0.42572 2 diag,B 4 0.234D-02 0.998D-04 -534.10015069 1618.051905 -0.95836 -0.82283 -0.42711 3 diag,B 5 0.690D-03 0.314D-04 -534.10020342 1617.970877 -0.96227 -0.82677 -0.42843 4 diag,B 6 0.199D-03 0.125D-04 -534.10021363 1617.976922 -0.96616 -0.82767 -0.42875 5 diag,B 7 0.720D-04 0.642D-05 -534.10021827 1617.978744 -0.96893 -0.82860 -0.42903 6 diag,B 8 0.292D-04 0.478D-05 -534.10022206 1617.980089 -0.97217 -0.82875 -0.42891 7 orth 9 0.172D-04 0.350D-05 -534.10022614 1617.983272 -0.97726 -0.82899 -0.42876 8 diag,B 10 0.207D-04 0.234D-05 -534.10022839 1617.985060 -0.98262 -0.82911 -0.42844 9 diag,B 11 0.187D-04 0.107D-05 -534.10022874 1617.985671 -0.98501 -0.82922 -0.42836 9 diag,B 12 0.800D-05 0.567D-06 -534.10022880 1617.986178 -0.98609 -0.82927 -0.42830 9 diag,B 13 0.437D-05 0.233D-06 -534.10022880 1617.986232 -0.98620 -0.82930 -0.42830 0 orth Final alpha occupancy: 41 Final beta occupancy: 40 !RHF STATE 1.1 Energy -534.100228802305 Nuclear energy 620.28314605 One-electron energy -1963.37649103 Two-electron energy 808.99311618 Virial quotient -1.00109141 !RHF STATE 1.1 Dipole moment -0.98620392 -0.82929751 -0.42829921 Dipole moment /Debye -2.50651617 -2.10772597 -1.08855670 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.638657 -20.638222 -20.609855 -20.606378 -11.304225 -11.302580 -11.264242 -11.235891 -11.222919 -11.214733 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.504134 -1.480291 -1.250668 -1.187687 -1.080459 -1.032677 -0.948726 -0.941394 -0.831423 -0.787246 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.733689 -0.706698 -0.688360 -0.655655 -0.650832 -0.625669 -0.618860 -0.587114 -0.576618 -0.568455 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.548411 -0.543398 -0.537506 -0.528468 -0.505118 -0.501255 -0.488034 -0.476164 -0.454514 -0.423069 41.1 42.1 43.1 -0.389693 0.042878 0.048757 HOMO 41.1 -0.389693 = -10.6041eV LUMO 42.1 0.042878 = 1.1668eV LUMO-HOMO 0.432570 = 11.7708eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.32 500 610 700 900 950 970 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 7.59 700 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 * 228.93 104.63 108.40 6.41 8.57 0.26 0.49 REAL TIME * 315.30 SEC DISK USED * 54.00 GB SF USED * 0.70 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: 999 Basis set CC-PVDZ-F12/OPTRI generated. Number of basis functions: 946 Basis set AUG-CC-PVDZ/MP2FIT generated. Number of basis functions: 1019 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.62D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 10 ( 10 ) Number of closed-shell orbitals: 30 ( 30 ) Number of active orbitals: 1 ( 1 ) Number of external orbitals: 376 ( 376 ) Number of N-1 electron functions: 61 Number of N-2 electron functions: 1830 Number of singly external CSFs: 22997 Number of doubly external CSFs: 195968370 Total number of CSFs: 195991367 Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Integral transformation finished. Total CPU: 561.82 sec, npass= 1 Memory used:1303.34 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= 1.48D-16, Step= 1.93D-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: 417 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 946 DF-basis CC-PVDZ/JKFIT loaded. Number of functions: 999 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 21.90 sec Construction of ABS: Pseudo-inverse stability 2.29E-10 Smallest eigenvalue of S 1.45E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 9.72E-08 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.45E-05 (threshold= 1.45E-05, 0 functions deleted, 946 kept) Construction of CABS: Pseudo-inverse stability 1.15E-09 Smallest eigenvalue of S 1.11E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.11E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.11E-06 (threshold= 1.11E-06, 0 functions deleted, 946 kept) CPU time for basis constructions 2.41 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 3.65 sec TOTAL ALPHA BETA Singles Contributions MO -0.006011110 -0.002988780 -0.003022330 Singles Contributions CABS -0.023262141 -0.011864458 -0.011397682 Pure DF-RHF relaxation -0.023143364 CPU time for singles 10.59 sec AO(A)-basis ORBITAL loaded. Number of functions: 417 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 946 DF-basis AUG-CC-PVDZ/MP2FIT loaded. Number of functions: 1019 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 495.73 sec CPU time for F12 matrices 577.56 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 1.55277572 -2.23375783 -536.35712999 -2.2569E+00 5.48E-01 25.99 1 1 1 0 0 2 1.55227152 -2.23268188 -536.35605404 1.0760E-03 1.22E-04 170.33 0 0 0 1 1 3 1.55255536 -2.23297496 -536.35634713 -2.9309E-04 5.26E-07 337.59 0 0 0 2 2 4 1.55255984 -2.23297595 -536.35634812 -9.8606E-07 1.84E-09 507.35 0 0 0 3 3 - - Continuing with F12/conv. amplitude coupling turned on. 5 1.55616757 -2.24451484 -536.36788701 -1.1540E-02 5.20E-04 645.14 1 1 1 1 1 6 1.55616485 -2.24451481 -536.36788697 3.5080E-08 1.40E-08 786.41 1 1 1 2 2 7 1.55616507 -2.24451488 -536.36788705 -7.5712E-08 1.54E-11 989.94 1 1 1 3 3 CPU time for iterative RMP2-F12 989.94 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.379977545 -0.331633194 -0.025189946 -0.023154405 RMP2-F12/3*C(FIX) -0.368438612 -0.323394563 -0.023480160 -0.021563889 RMP2-F12/3*C(DX) -0.373123562 -0.327970201 -0.023538661 -0.021614700 RMP2-F12/3*C(FIX,DX) -0.410138108 -0.363686193 -0.024212813 -0.022239102 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.858526229 -1.386927143 -0.238915803 -0.232683282 RMP2-F12/3C(FIX) -2.238503774 -1.718560337 -0.264105750 -0.255837687 RMP2-F12/3*C(FIX) -2.226964841 -1.710321706 -0.262395964 -0.254247171 RMP2-F12/3*C(DX) -2.231649790 -1.714897344 -0.262454465 -0.254297982 RMP2-F12/3*C(FIX,DX) -2.268664336 -1.750613336 -0.263128616 -0.254922385 Reference energy -534.100228802300 CABS relaxation correction to RHF -0.023143363608 New reference energy -534.123372165908 RMP2-F12 singles (MO) energy -0.006011109515 RMP2-F12 pair energy -2.238503773502 RMP2-F12 correlation energy -2.244514883017 RMP2-F12/3C(FIX) energy -536.367887048925 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.54659021 -1.85821356 -535.95844236 -1.85821356 -0.00604649 0.32D-04 0.22D-02 1 1 2887.03 2 1.55193525 -1.86469239 -535.96492120 -0.00647884 -0.00000664 0.28D-06 0.30D-05 2 2 3074.42 3 1.55205601 -1.86477083 -535.96499963 -0.00007844 -0.00000002 0.70D-08 0.93D-08 3 3 3282.74 4 1.55205683 -1.86477035 -535.96499915 0.00000048 0.00000000 0.22D-09 0.28D-10 4 4 3468.23 Norm of t1 vector: 0.05534417 S-energy: -0.00512429 T1 diagnostic: 0.00022374 Norm of t2 vector: 0.74094119 P-energy: -1.85964606 Alpha-Beta: -1.38891138 Alpha-Alpha: -0.23870087 Beta-Beta: -0.23203380 Spin contamination 0.00000000 Reference energy -534.123372165911 RHF-RMP2 correlation energy -1.864770352019 !RHF-RMP2 energy -535.988142517931 (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 1.53687129 -1.82249216 -535.92272097 -1.82249216 -0.05305890 0.99D-02 0.94D-02 0 0 7969.16 2 1.57788192 -1.86731285 -535.96754166 -0.04482069 -0.00484915 0.53D-03 0.15D-02 1 1 13437.90 3 1.59586129 -1.87656528 -535.97679408 -0.00925242 -0.00079152 0.48D-03 0.13D-03 2 2 17595.64 4 1.60649737 -1.88242957 -535.98265837 -0.00586429 -0.00013349 0.83D-04 0.27D-04 3 3 21755.40 5 1.61095820 -1.88298887 -535.98321767 -0.00055930 -0.00004736 0.53D-04 0.40D-05 4 4 25820.51 6 1.61363216 -1.88317673 -535.98340553 -0.00018786 -0.00001820 0.18D-04 0.24D-05 5 5 31123.30 7 1.61649728 -1.88345141 -535.98368021 -0.00027468 -0.00000519 0.49D-05 0.77D-06 6 6 37917.62 8 1.61745916 -1.88346699 -535.98369579 -0.00001558 -0.00000216 0.21D-05 0.30D-06 6 2 40649.04 9 1.61826778 -1.88353819 -535.98376699 -0.00007120 -0.00000092 0.86D-06 0.13D-06 6 1 46410.15 10 1.61841837 -1.88353531 -535.98376412 0.00000288 -0.00000036 0.34D-06 0.50D-07 6 4 52181.44 11 1.61872630 -1.88354988 -535.98377868 -0.00001456 -0.00000012 0.11D-06 0.18D-07 6 3 56285.71 12 1.61877908 -1.88354746 -535.98377626 0.00000242 -0.00000004 0.37D-07 0.66D-08 6 6 60112.52 13 1.61883887 -1.88354521 -535.98377402 0.00000225 -0.00000001 0.88D-08 0.27D-08 6 5 63022.29 14 1.61884614 -1.88354226 -535.98377106 0.00000295 0.00000000 0.22D-08 0.45D-09 6 2 65893.31 15 1.61883900 -1.88354141 -535.98377021 0.00000085 0.00000000 0.61D-09 0.19D-09 6 4 69343.92 Norm of t1 vector: 0.18894771 S-energy: -0.00556674 T1 diagnostic: 0.01617379 D1 diagnostic: 0.08793573 Norm of t2 vector: 0.76363457 P-energy: -1.87797467 Alpha-Beta: -1.45629640 Alpha-Alpha: -0.21362183 Beta-Beta: -0.20805644 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 25 1 1 0.05222591 30 1 1 -0.09050943 Spin contamination 0.00000000 For full I/O caching in triples, increase memory by 148.01 Mwords to 3008.29 Mwords. RESULTS ======= Reference energy -534.100228802303 CABS relaxation correction to RHF -0.023143363608 New reference energy -534.123372165911 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.005566741392 RCCSD-F12a pair energy -2.245243819076 RCCSD-F12a correlation energy -2.250810560467 Triples (T) contribution -0.079932405029 Total correlation energy -2.330742965496 RHF-RCCSD-F12a energy -536.374182726379 RHF-RCCSD[T]-F12a energy -536.457681926611 RHF-RCCSD-T-F12a energy -536.452773952936 !RHF-RCCSD(T)-F12a energy -536.454115131408 Program statistics: Available memory in ccsd: 2859991902 Min. memory needed in ccsd: 535644263 Max. memory used in ccsd: 790373148 Max. memory used in cckext: 648771869 (15 integral passes) Max. memory used in cckint: 1303342140 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 14.34 500 610 700 900 950 970 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 9.69 700 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 * 160459.50 160230.55 104.63 108.40 6.41 8.57 0.26 0.49 REAL TIME * 194934.44 SEC DISK USED * 228.64 GB SF USED * 170.53 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -536.45411513 -534.10022880 -533.95518873 -527.21910406 ********************************************************************************************************************************** Variable memory released