Primary working directories : /scratch/8320691 Secondary working directories : /scratch/8320691 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/methyl/23-hp/irc-via-16ooh-15/avtz/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/methyl/23-hp/irc-via-16ooh-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 1.3855902067 -1.650244857 -0.9332141937 H 0.8449579486 -2.533429865 -0.5999978257 H 1.147859998 -1.4657192109 -1.9809217547 H 2.4551322529 -1.834855752 -0.849026909 C 1.0009927724 -0.4495945382 -0.0788880562 C -0.5276445135 -0.1851579004 -0.2035145559 H -0.7665509506 -0.1956633432 -1.2725447128 C -1.0149335882 1.0823729673 0.4022287469 H 0.8902565378 2.1559348504 0.0236848269 H -0.9260197653 1.177839611 1.4775033065 C -1.9401640228 1.9857441311 -0.3254647281 H -2.9648022929 1.5929830504 -0.2875123921 H -1.9619450803 2.9855807217 0.1078246094 H -1.6744961228 2.0683508902 -1.3814818076 C 1.4606583192 -0.6304210056 1.3582557938 H 1.1793982812 0.2104388719 1.9861218962 H 1.0193802494 -1.5360328079 1.7702415906 H 2.5457658064 -0.7218186985 1.3798094521 O 1.6819696847 0.6281482988 -0.7361668033 O 1.7786744828 1.7767685257 0.0914798785 O -1.1476710212 -1.3245617962 0.4118300321 O -2.5486531061 -1.2512157392 0.1644923814 H -2.6600550762 -1.9448564046 -0.4936737755 } 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= 0.18 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: 04-Dec-17 TIME: 14:56:05 ********************************************************************************************************************************** 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 2.618386021 -3.118510830 -1.763519248 2 H 1.00 1.596739115 -4.787488618 -1.133831570 3 H 1.00 2.169141033 -2.769807894 -3.743399604 4 H 1.00 4.639527574 -3.467374862 -1.604428336 5 C 6.00 1.891602199 -0.849610547 -0.149076821 6 C 6.00 -0.997103625 -0.349897723 -0.384586774 7 H 1.00 -1.448571362 -0.369750133 -2.404760997 8 C 6.00 -1.917946523 2.045388480 0.760102174 9 H 1.00 1.682341043 4.074126424 0.044757836 10 H 1.00 -1.749923749 2.225794292 2.792076608 11 C 6.00 -3.666378653 3.752512575 -0.615039202 12 H 1.00 -5.602664367 3.010301697 -0.543319680 13 H 1.00 -3.707538887 5.641929907 0.203758982 14 H 1.00 -3.164339080 3.908616726 -2.610622272 15 C 6.00 2.760244195 -1.191323048 2.566731467 16 H 1.00 2.228739751 0.397671835 3.753226447 17 H 1.00 1.926349495 -2.902681336 3.345271793 18 H 1.00 4.810800169 -1.364039657 2.607461978 19 O 8.00 3.178462065 1.187028255 -1.391153645 20 O 8.00 3.361207649 3.357605913 0.172871917 21 O 8.00 -2.168783919 -2.503059039 0.778245973 22 O 8.00 -4.816256375 -2.364455078 0.310845552 23 H 1.00 -5.026775589 -3.675245970 -0.932908234 Bond lengths in Bohr (Angstrom) 1-2 2.055664328 1-3 2.059937140 1-4 2.057189639 1-5 2.877941550 5-6 2.941054094 ( 1.087810712) ( 1.090071786) ( 1.088617871) ( 1.522941077) ( 1.556338797) 5-15 2.871745289 5-19 2.710472424 6- 7 2.070101719 6- 8 2.809921783 6-21 2.713138103 ( 1.519662157) ( 1.434320232) ( 1.095450650) ( 1.486946567) ( 1.435730849) 8-10 2.046875182 8-11 2.803979563 9-20 1.829865553 11-12 2.074903141 11-13 2.059617073 ( 1.083159696) ( 1.483802079) ( 0.968323146) ( 1.097991453) ( 1.089902414) 11-14 2.063677308 15-16 2.053088418 15-17 2.056757788 15-18 2.058220057 19-20 2.681600134 ( 1.092050998) ( 1.086447599) ( 1.088389346) ( 1.089163145) ( 1.419041674) 21-22 2.691985255 22-23 1.819179644 ( 1.424537244) ( 0.962668407) Bond angles 1- 5- 6 109.69863694 1- 5-15 111.11945903 1- 5-19 102.44015913 2- 1- 3 108.87244199 2-1-4 109.08136399 2-1-5 110.04343767 3-1-4 108.49975155 3-1-5 110.52646503 4- 1- 5 109.78086316 5- 6- 7 106.90129273 5- 6- 8 115.72768644 5- 6-21 104.77395473 5-15-16 112.09400173 5-15-17 109.53270523 5-15-18 109.27194941 5-19-20 111.91856605 6- 5-15 113.14386188 6- 5-19 107.57525310 6- 8-10 116.91312217 6- 8-11 121.57018403 6-21-22 108.02532534 7- 6- 8 109.52713646 7- 6-21 108.44913401 8- 6-21 111.12346410 8-11-12 110.31393272 8-11-13 112.08640841 8-11-14 111.62939390 9-20-19 102.33287891 10- 8-11 118.97191340 12-11-13 107.20300635 12-11-14 106.70864391 13-11-14 108.65687463 15- 5-19 112.28218977 16-15-17 108.67897790 16-15-18 108.14524036 17-15-18 109.06360776 21-22-23 101.26904867 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 612.89228533 Eigenvalues of metric 1 0.203E+00 0.212E+00 0.223E+00 0.233E+00 0.281E+00 0.309E+00 0.344E+00 0.353E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 11.272 MB (compressed) written to integral file ( 67.6%) 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 2191577. AND WROTE 249817. INTEGRALS IN 1 RECORDS. CPU TIME: 0.07 SEC, REAL TIME: 0.11 SEC SORT2 READ 1774023. AND WROTE 2033136. INTEGRALS IN 42 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.01 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 * 0.55 0.43 REAL TIME * 1.02 SEC DISK USED * 36.02 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 -527.12302595 1614.622295 -1.25516 -0.30546 -0.68595 0 start 2 0.000D+00 0.735D-02 -527.21845150 1609.786879 -0.84225 -0.29637 -0.41874 1 diag,B 3 0.113D-01 0.233D-02 -527.23278153 1608.023949 -0.67517 -0.26600 -0.33963 2 diag,B 4 0.463D-02 0.626D-03 -527.23439958 1607.804394 -0.63517 -0.24738 -0.32912 3 diag,B 5 0.137D-02 0.195D-03 -527.23461975 1607.824110 -0.62939 -0.23817 -0.32976 4 diag,B 6 0.487D-03 0.562D-04 -527.23463810 1607.819500 -0.62879 -0.23521 -0.33028 5 diag,B 7 0.164D-03 0.154D-04 -527.23463932 1607.817518 -0.62877 -0.23461 -0.33046 6 fixocc 8 0.459D-04 0.631D-05 -527.23463957 1607.817902 -0.62870 -0.23443 -0.33057 7 diag,B 9 0.239D-04 0.170D-05 -527.23463959 1607.818013 -0.62863 -0.23446 -0.33055 8 diag,B 10 0.589D-05 0.597D-06 -527.23463959 1607.817949 -0.62859 -0.23449 -0.33055 0 orth Final alpha occupancy: 41 Final beta occupancy: 40 !RHF STATE 1.1 Energy -527.234639591028 Nuclear energy 612.89228533 One-electron energy -1944.03589958 Two-electron energy 803.90897466 Virial quotient -1.00861115 !RHF STATE 1.1 Dipole moment -0.62858545 -0.23449231 -0.33054882 Dipole moment /Debye -1.59760022 -0.59598097 -0.84011627 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.316983 -20.315744 -20.306491 -20.304546 -11.116343 -11.108854 -11.053238 -11.047310 -11.043431 -11.017466 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.410850 -1.402451 -1.170870 -1.137710 -1.007192 -0.987948 -0.911056 -0.887225 -0.769115 -0.712886 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.639850 -0.623001 -0.606645 -0.582403 -0.576660 -0.567726 -0.541807 -0.534849 -0.517837 -0.510748 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.492729 -0.484999 -0.481027 -0.470045 -0.440382 -0.418539 -0.374214 -0.367139 -0.348749 -0.336658 41.1 42.1 43.1 -0.330484 0.446538 0.470785 HOMO 41.1 -0.330484 = -8.9929eV LUMO 42.1 0.446538 = 12.1509eV LUMO-HOMO 0.777022 = 21.1438eV ********************************************************************************************************************************** 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 * 0.69 0.15 0.43 REAL TIME * 1.39 SEC DISK USED * 102.20 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 2.618386021 -3.118510830 -1.763519248 2 H 1.00 1.596739115 -4.787488618 -1.133831570 3 H 1.00 2.169141033 -2.769807894 -3.743399604 4 H 1.00 4.639527574 -3.467374862 -1.604428336 5 C 6.00 1.891602199 -0.849610547 -0.149076821 6 C 6.00 -0.997103625 -0.349897723 -0.384586774 7 H 1.00 -1.448571362 -0.369750133 -2.404760997 8 C 6.00 -1.917946523 2.045388480 0.760102174 9 H 1.00 1.682341043 4.074126424 0.044757836 10 H 1.00 -1.749923749 2.225794292 2.792076608 11 C 6.00 -3.666378653 3.752512575 -0.615039202 12 H 1.00 -5.602664367 3.010301697 -0.543319680 13 H 1.00 -3.707538887 5.641929907 0.203758982 14 H 1.00 -3.164339080 3.908616726 -2.610622272 15 C 6.00 2.760244195 -1.191323048 2.566731467 16 H 1.00 2.228739751 0.397671835 3.753226447 17 H 1.00 1.926349495 -2.902681336 3.345271793 18 H 1.00 4.810800169 -1.364039657 2.607461978 19 O 8.00 3.178462065 1.187028255 -1.391153645 20 O 8.00 3.361207649 3.357605913 0.172871917 21 O 8.00 -2.168783919 -2.503059039 0.778245973 22 O 8.00 -4.816256375 -2.364455078 0.310845552 23 H 1.00 -5.026775589 -3.675245970 -0.932908234 Bond lengths in Bohr (Angstrom) 1-2 2.055664328 1-3 2.059937140 1-4 2.057189639 1-5 2.877941550 5-6 2.941054094 ( 1.087810712) ( 1.090071786) ( 1.088617871) ( 1.522941077) ( 1.556338797) 5-15 2.871745289 5-19 2.710472424 6- 7 2.070101719 6- 8 2.809921783 6-21 2.713138103 ( 1.519662157) ( 1.434320232) ( 1.095450650) ( 1.486946567) ( 1.435730849) 8-10 2.046875182 8-11 2.803979563 9-20 1.829865553 11-12 2.074903141 11-13 2.059617073 ( 1.083159696) ( 1.483802079) ( 0.968323146) ( 1.097991453) ( 1.089902414) 11-14 2.063677308 15-16 2.053088418 15-17 2.056757788 15-18 2.058220057 19-20 2.681600134 ( 1.092050998) ( 1.086447599) ( 1.088389346) ( 1.089163145) ( 1.419041674) 21-22 2.691985255 22-23 1.819179644 ( 1.424537244) ( 0.962668407) Bond angles 1- 5- 6 109.69863694 1- 5-15 111.11945903 1- 5-19 102.44015913 2- 1- 3 108.87244199 2-1-4 109.08136399 2-1-5 110.04343767 3-1-4 108.49975155 3-1-5 110.52646503 4- 1- 5 109.78086316 5- 6- 7 106.90129273 5- 6- 8 115.72768644 5- 6-21 104.77395473 5-15-16 112.09400173 5-15-17 109.53270523 5-15-18 109.27194941 5-19-20 111.91856605 6- 5-15 113.14386188 6- 5-19 107.57525310 6- 8-10 116.91312217 6- 8-11 121.57018403 6-21-22 108.02532534 7- 6- 8 109.52713646 7- 6-21 108.44913401 8- 6-21 111.12346410 8-11-12 110.31393272 8-11-13 112.08640841 8-11-14 111.62939390 9-20-19 102.33287891 10- 8-11 118.97191340 12-11-13 107.20300635 12-11-14 106.70864391 13-11-14 108.65687463 15- 5-19 112.28218977 16-15-17 108.67897790 16-15-18 108.14524036 17-15-18 109.06360776 21-22-23 101.26904867 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 612.89228533 Eigenvalues of metric 1 0.155E-02 0.264E-02 0.356E-02 0.391E-02 0.437E-02 0.716E-02 0.951E-02 0.126E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 741.081 MB (compressed) written to integral file ( 43.0%) Node minimum: 102.236 MB, node maximum: 109.576 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 215325960. AND WROTE 27265225. INTEGRALS IN 79 RECORDS. CPU TIME: 3.61 SEC, REAL TIME: 4.76 SEC SORT2 READ 189757279. AND WROTE 222932170. INTEGRALS IN 2926 RECORDS. CPU TIME: 0.42 SEC, REAL TIME: 0.73 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 * 7.80 7.11 0.15 0.43 REAL TIME * 10.26 SEC DISK USED * 3.06 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> = 0.999839 < 3.1| 3.1> = 0.999840 < 4.1| 4.1> = 0.999840 < 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> = 0.999655 <12.1|12.1> = 0.999676 <13.1|13.1> = 0.999670 <14.1|14.1> = 0.999623 <15.1|15.1> = 0.999804 <16.1|16.1> = 0.999811 <17.1|17.1> = 0.999863 <18.1|18.1> = 0.999723 <19.1|19.1> = 0.999604 <20.1|20.1> = 0.999223 <21.1|21.1> = 0.998446 <22.1|22.1> = 0.998222 <23.1|23.1> = 0.998330 <24.1|24.1> = 0.998567 <25.1|25.1> = 0.998557 <26.1|26.1> = 0.998410 <27.1|27.1> = 0.998963 <28.1|28.1> = 0.999209 <29.1|29.1> = 0.998676 <30.1|30.1> = 0.999230 <31.1|31.1> = 0.998645 <32.1|32.1> = 0.998386 <33.1|33.1> = 0.997769 <34.1|34.1> = 0.998401 <35.1|35.1> = 0.997567 <36.1|36.1> = 0.997553 <37.1|37.1> = 0.996080 <38.1|38.1> = 0.996486 <39.1|39.1> = 0.996133 <40.1|40.1> = 0.996333 <41.1|41.1> = 0.998404 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 -533.30156504 1614.841219 -0.61634 -0.21953 -0.31559 0 start 2 0.000D+00 0.116D-01 -533.92377387 1602.586039 -0.52655 -0.20959 -0.24587 1 diag,B 3 0.194D-01 0.266D-02 -533.98360573 1603.980136 -0.71774 -0.25695 -0.36173 2 diag,B 4 0.602D-02 0.980D-03 -533.99527190 1603.419257 -0.79514 -0.26837 -0.36535 3 diag,B 5 0.233D-02 0.373D-03 -533.99793381 1603.483936 -0.84810 -0.28155 -0.37728 4 diag,B 6 0.108D-02 0.125D-03 -533.99827667 1603.563283 -0.86757 -0.28335 -0.37950 5 diag,B 7 0.450D-03 0.304D-04 -533.99829685 1603.551328 -0.86851 -0.28411 -0.37925 6 diag,B 8 0.918D-04 0.114D-04 -533.99830011 1603.562303 -0.86841 -0.28346 -0.37923 7 orth 9 0.348D-04 0.436D-05 -533.99830056 1603.562838 -0.86793 -0.28344 -0.37918 8 diag,B 10 0.106D-04 0.212D-05 -533.99830069 1603.562505 -0.86772 -0.28321 -0.37918 9 diag,B 11 0.565D-05 0.100D-05 -533.99830071 1603.562529 -0.86767 -0.28318 -0.37918 0 orth Final alpha occupancy: 41 Final beta occupancy: 40 !RHF STATE 1.1 Energy -533.998300706078 Nuclear energy 612.89228533 One-electron energy -1948.67185072 Two-electron energy 801.78126468 Virial quotient -1.00040331 !RHF STATE 1.1 Dipole moment -0.86767178 -0.28318495 -0.37917536 Dipole moment /Debye -2.20525723 -0.71973721 -0.96370451 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.628615 -20.626198 -20.613981 -20.613420 -11.299224 -11.297762 -11.238420 -11.237708 -11.225322 -11.219425 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.492929 -1.481759 -1.245460 -1.218804 -1.063073 -1.035525 -0.946570 -0.936460 -0.817222 -0.775693 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.723323 -0.707945 -0.684758 -0.666150 -0.641856 -0.624636 -0.618356 -0.579204 -0.570212 -0.563001 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.541541 -0.537130 -0.535333 -0.522030 -0.514871 -0.492767 -0.478946 -0.467770 -0.452265 -0.434348 41.1 42.1 43.1 -0.369302 0.169996 0.184120 HOMO 41.1 -0.369302 = -10.0492eV LUMO 42.1 0.169996 = 4.6258eV LUMO-HOMO 0.539299 = 14.6751eV ********************************************************************************************************************************** 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 * 11.85 4.05 7.11 0.15 0.43 REAL TIME * 14.61 SEC DISK USED * 3.12 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 2.618386021 -3.118510830 -1.763519248 2 H 1.00 1.596739115 -4.787488618 -1.133831570 3 H 1.00 2.169141033 -2.769807894 -3.743399604 4 H 1.00 4.639527574 -3.467374862 -1.604428336 5 C 6.00 1.891602199 -0.849610547 -0.149076821 6 C 6.00 -0.997103625 -0.349897723 -0.384586774 7 H 1.00 -1.448571362 -0.369750133 -2.404760997 8 C 6.00 -1.917946523 2.045388480 0.760102174 9 H 1.00 1.682341043 4.074126424 0.044757836 10 H 1.00 -1.749923749 2.225794292 2.792076608 11 C 6.00 -3.666378653 3.752512575 -0.615039202 12 H 1.00 -5.602664367 3.010301697 -0.543319680 13 H 1.00 -3.707538887 5.641929907 0.203758982 14 H 1.00 -3.164339080 3.908616726 -2.610622272 15 C 6.00 2.760244195 -1.191323048 2.566731467 16 H 1.00 2.228739751 0.397671835 3.753226447 17 H 1.00 1.926349495 -2.902681336 3.345271793 18 H 1.00 4.810800169 -1.364039657 2.607461978 19 O 8.00 3.178462065 1.187028255 -1.391153645 20 O 8.00 3.361207649 3.357605913 0.172871917 21 O 8.00 -2.168783919 -2.503059039 0.778245973 22 O 8.00 -4.816256375 -2.364455078 0.310845552 23 H 1.00 -5.026775589 -3.675245970 -0.932908234 Bond lengths in Bohr (Angstrom) 1-2 2.055664328 1-3 2.059937140 1-4 2.057189639 1-5 2.877941550 5-6 2.941054094 ( 1.087810712) ( 1.090071786) ( 1.088617871) ( 1.522941077) ( 1.556338797) 5-15 2.871745289 5-19 2.710472424 6- 7 2.070101719 6- 8 2.809921783 6-21 2.713138103 ( 1.519662157) ( 1.434320232) ( 1.095450650) ( 1.486946567) ( 1.435730849) 8-10 2.046875182 8-11 2.803979563 9-20 1.829865553 11-12 2.074903141 11-13 2.059617073 ( 1.083159696) ( 1.483802079) ( 0.968323146) ( 1.097991453) ( 1.089902414) 11-14 2.063677308 15-16 2.053088418 15-17 2.056757788 15-18 2.058220057 19-20 2.681600134 ( 1.092050998) ( 1.086447599) ( 1.088389346) ( 1.089163145) ( 1.419041674) 21-22 2.691985255 22-23 1.819179644 ( 1.424537244) ( 0.962668407) Bond angles 1- 5- 6 109.69863694 1- 5-15 111.11945903 1- 5-19 102.44015913 2- 1- 3 108.87244199 2-1-4 109.08136399 2-1-5 110.04343767 3-1-4 108.49975155 3-1-5 110.52646503 4- 1- 5 109.78086316 5- 6- 7 106.90129273 5- 6- 8 115.72768644 5- 6-21 104.77395473 5-15-16 112.09400173 5-15-17 109.53270523 5-15-18 109.27194941 5-19-20 111.91856605 6- 5-15 113.14386188 6- 5-19 107.57525310 6- 8-10 116.91312217 6- 8-11 121.57018403 6-21-22 108.02532534 7- 6- 8 109.52713646 7- 6-21 108.44913401 8- 6-21 111.12346410 8-11-12 110.31393272 8-11-13 112.08640841 8-11-14 111.62939390 9-20-19 102.33287891 10- 8-11 118.97191340 12-11-13 107.20300635 12-11-14 106.70864391 13-11-14 108.65687463 15- 5-19 112.28218977 16-15-17 108.67897790 16-15-18 108.14524036 17-15-18 109.06360776 21-22-23 101.26904867 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 612.89228533 Eigenvalues of metric 1 0.202E-04 0.432E-04 0.896E-04 0.100E-03 0.152E-03 0.182E-03 0.204E-03 0.259E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 14027.588 MB (compressed) written to integral file ( 42.9%) Node minimum: 1888.223 MB, node maximum: 2094.793 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 4085208111. AND WROTE 471783769. INTEGRALS IN 1357 RECORDS. CPU TIME: 63.08 SEC, REAL TIME: 86.05 SEC SORT2 READ 3271689421. AND WROTE 3797866281. INTEGRALS IN 50421 RECORDS. CPU TIME: 7.77 SEC, REAL TIME: 13.10 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 * 103.24 91.39 4.05 7.11 0.15 0.43 REAL TIME * 135.91 SEC DISK USED * 53.22 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> = 0.999952 <14.1|14.1> = 0.999952 <15.1|15.1> = 0.999944 <16.1|16.1> = 0.999950 <17.1|17.1> = 0.999956 <18.1|18.1> = 0.999947 <19.1|19.1> = 0.999941 <20.1|20.1> = 0.999921 <21.1|21.1> = 0.999912 <22.1|22.1> = 0.999911 <23.1|23.1> = 0.999902 <24.1|24.1> = 0.999883 <25.1|25.1> = 0.999907 <26.1|26.1> = 0.999918 <27.1|27.1> = 0.999898 <28.1|28.1> = 0.999888 <29.1|29.1> = 0.999921 <30.1|30.1> = 0.999918 <31.1|31.1> = 0.999892 <32.1|32.1> = 0.999928 <33.1|33.1> = 0.999911 <34.1|34.1> = 0.999906 <35.1|35.1> = 0.999882 <36.1|36.1> = 0.999867 <37.1|37.1> = 0.999849 <38.1|38.1> = 0.999840 <39.1|39.1> = 0.999845 <40.1|40.1> = 0.999848 <41.1|41.1> = 0.999872 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 -534.08578513 1603.565784 -0.86524 -0.28379 -0.37780 0 start 2 0.000D+00 0.280D-02 -534.14076913 1604.119302 -0.84275 -0.29067 -0.34940 1 diag,B 3 0.914D-02 0.444D-03 -534.14440753 1603.662446 -0.83562 -0.29374 -0.34987 2 diag,B 4 0.243D-02 0.101D-03 -534.14482860 1603.609621 -0.83661 -0.29718 -0.34988 3 diag,B 5 0.723D-03 0.310D-04 -534.14487501 1603.529140 -0.83597 -0.29940 -0.35058 4 diag,B 6 0.198D-03 0.112D-04 -534.14488057 1603.533591 -0.83644 -0.29959 -0.35065 5 diag,B 7 0.745D-04 0.441D-05 -534.14488145 1603.534180 -0.83600 -0.30010 -0.35088 6 diag,B 8 0.295D-04 0.197D-05 -534.14488164 1603.533955 -0.83577 -0.30008 -0.35089 7 orth 9 0.113D-04 0.692D-06 -534.14488167 1603.534313 -0.83556 -0.30010 -0.35092 8 diag,B 10 0.515D-05 0.298D-06 -534.14488167 1603.534225 -0.83550 -0.30007 -0.35092 0 orth Final alpha occupancy: 41 Final beta occupancy: 40 !RHF STATE 1.1 Energy -534.144881670301 Nuclear energy 612.89228533 One-electron energy -1948.80427944 Two-electron energy 801.76711244 Virial quotient -1.00109120 !RHF STATE 1.1 Dipole moment -0.83549973 -0.30007484 -0.35091808 Dipole moment /Debye -2.12348941 -0.76266422 -0.89188638 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.631474 -20.628752 -20.617425 -20.614991 -11.301657 -11.298354 -11.237189 -11.231494 -11.219871 -11.214325 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.494643 -1.482914 -1.247171 -1.220467 -1.063711 -1.036155 -0.947430 -0.937277 -0.818819 -0.778683 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.727621 -0.711587 -0.688634 -0.670360 -0.644984 -0.627348 -0.622608 -0.583486 -0.572170 -0.565037 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.544903 -0.539690 -0.538659 -0.524760 -0.518420 -0.496763 -0.482927 -0.471889 -0.456195 -0.438265 41.1 42.1 43.1 -0.371792 0.044407 0.048154 HOMO 41.1 -0.371792 = -10.1170eV LUMO 42.1 0.044407 = 1.2084eV LUMO-HOMO 0.416199 = 11.3253eV ********************************************************************************************************************************** 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 * 175.66 72.42 91.39 4.05 7.11 0.15 0.43 REAL TIME * 213.08 SEC DISK USED * 53.42 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: 466.15 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 18.95 sec Construction of ABS: Pseudo-inverse stability 3.02E-10 Smallest eigenvalue of S 1.39E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 9.28E-08 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.39E-05 (threshold= 1.39E-05, 0 functions deleted, 946 kept) Construction of CABS: Pseudo-inverse stability 8.55E-10 Smallest eigenvalue of S 1.17E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.17E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.17E-06 (threshold= 1.17E-06, 0 functions deleted, 946 kept) CPU time for basis constructions 2.09 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 3.06 sec TOTAL ALPHA BETA Singles Contributions MO -0.002780843 -0.001405256 -0.001375588 Singles Contributions CABS -0.023452202 -0.011755887 -0.011696316 Pure DF-RHF relaxation -0.023345102 CPU time for singles 7.69 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 442.30 sec CPU time for F12 matrices 358.47 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 1.53353141 -2.20019189 -536.36841866 -2.2235E+00 5.32E-01 16.58 1 1 1 0 0 2 1.53374039 -2.20041329 -536.36864006 -2.2140E-04 9.17E-05 94.55 0 0 0 1 1 3 1.53393161 -2.20062633 -536.36885310 -2.1305E-04 4.40E-07 188.58 0 0 0 2 2 4 1.53393370 -2.20062719 -536.36885396 -8.5985E-07 1.88E-09 299.84 0 0 0 3 3 - - Continuing with F12/conv. amplitude coupling turned on. 5 1.53745372 -2.21192638 -536.38015315 -1.1300E-02 5.10E-04 393.23 1 1 1 1 1 6 1.53745187 -2.21192648 -536.38015326 -1.0183E-07 1.36E-08 504.47 1 1 1 2 2 7 1.53745213 -2.21192654 -536.38015331 -5.4387E-08 2.97E-11 626.78 1 1 1 3 3 CPU time for iterative RMP2-F12 626.78 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.379200174 -0.331127111 -0.024992033 -0.023081030 RMP2-F12/3*C(FIX) -0.367900828 -0.323069325 -0.023306354 -0.021525149 RMP2-F12/3*C(DX) -0.372682274 -0.327715279 -0.023380093 -0.021586901 RMP2-F12/3*C(FIX,DX) -0.409654747 -0.363410982 -0.023956755 -0.022287011 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.829945521 -1.369423175 -0.237197605 -0.223324741 RMP2-F12/3C(FIX) -2.209145695 -1.700550286 -0.262189638 -0.246405770 RMP2-F12/3*C(FIX) -2.197846349 -1.692492500 -0.260503959 -0.244849890 RMP2-F12/3*C(DX) -2.202627795 -1.697138454 -0.260577699 -0.244911642 RMP2-F12/3*C(FIX,DX) -2.239600268 -1.732834157 -0.261154360 -0.245611751 Reference energy -534.144881670302 CABS relaxation correction to RHF -0.023345101599 New reference energy -534.168226771901 RMP2-F12 singles (MO) energy -0.002780843422 RMP2-F12 pair energy -2.209145694524 RMP2-F12 correlation energy -2.211926537946 RMP2-F12/3C(FIX) energy -536.380153309847 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.52842695 -1.82657809 -535.97145976 -1.82657809 -0.00601299 0.11D-04 0.22D-02 1 1 2086.78 2 1.53357276 -1.83301623 -535.97789790 -0.00643814 -0.00000556 0.18D-06 0.24D-05 2 2 2213.02 3 1.53367718 -1.83308920 -535.97797087 -0.00007296 -0.00000002 0.52D-08 0.60D-08 3 3 2357.56 4 1.53367783 -1.83308896 -535.97797063 0.00000023 0.00000000 0.11D-09 0.24D-10 4 4 2467.43 Norm of t1 vector: 0.03481395 S-energy: -0.00231758 T1 diagnostic: 0.00022740 Norm of t2 vector: 0.72970255 P-energy: -1.83077138 Alpha-Beta: -1.37106544 Alpha-Alpha: -0.23686694 Beta-Beta: -0.22283900 Spin contamination 0.00000000 Reference energy -534.168226771905 RHF-RMP2 correlation energy -1.833088963000 !RHF-RMP2 energy -536.001315734905 (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 1.52644077 -1.80222869 -535.94711036 -1.80222869 -0.05052026 0.83D-02 0.90D-02 0 0 6802.99 2 1.56508577 -1.84479854 -535.98968021 -0.04256985 -0.00459686 0.45D-03 0.14D-02 1 1 9217.43 3 1.58262336 -1.85527244 -536.00015411 -0.01047390 -0.00060077 0.26D-03 0.11D-03 2 2 12886.11 4 1.59105924 -1.86044581 -536.00532748 -0.00517336 -0.00007371 0.27D-04 0.18D-04 3 3 17084.77 5 1.59336662 -1.86073769 -536.00561936 -0.00029188 -0.00001511 0.12D-04 0.19D-05 4 4 21190.22 6 1.59422704 -1.86080603 -536.00568770 -0.00006834 -0.00000356 0.23D-05 0.60D-06 5 5 24790.57 7 1.59475837 -1.86089663 -536.00577830 -0.00009060 -0.00000062 0.40D-06 0.11D-06 6 6 28376.99 8 1.59487708 -1.86090695 -536.00578862 -0.00001032 -0.00000015 0.96D-07 0.27D-07 6 1 33979.18 9 1.59492933 -1.86090935 -536.00579102 -0.00000240 -0.00000004 0.25D-07 0.86D-08 6 2 38420.33 10 1.59494451 -1.86091205 -536.00579372 -0.00000270 -0.00000001 0.61D-08 0.14D-08 6 3 40635.14 11 1.59494276 -1.86091021 -536.00579188 0.00000185 0.00000000 0.12D-08 0.41D-09 6 4 44548.79 12 1.59494449 -1.86091024 -536.00579191 -0.00000003 0.00000000 0.26D-09 0.85D-10 6 5 47302.34 Norm of t1 vector: 0.14933816 S-energy: -0.00290297 T1 diagnostic: 0.01284318 D1 diagnostic: 0.04310493 Norm of t2 vector: 0.75673153 P-energy: -1.85800727 Alpha-Beta: -1.44371685 Alpha-Alpha: -0.21388801 Beta-Beta: -0.20040242 Spin contamination 0.00000000 For full I/O caching in triples, increase memory by 148.01 Mwords to 3008.29 Mwords. RESULTS ======= Reference energy -534.144881670306 CABS relaxation correction to RHF -0.023345101599 New reference energy -534.168226771905 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.002902965884 RCCSD-F12a pair energy -2.224736158228 RCCSD-F12a correlation energy -2.227639124112 Triples (T) contribution -0.075442606145 Total correlation energy -2.303081730257 RHF-RCCSD-F12a energy -536.395865896016 RHF-RCCSD[T]-F12a energy -536.474263952412 RHF-RCCSD-T-F12a energy -536.470082926288 !RHF-RCCSD(T)-F12a energy -536.471308502162 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 (12 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 * 116817.40 116641.74 72.42 91.39 4.05 7.11 0.15 0.43 REAL TIME * 135388.75 SEC DISK USED * 228.06 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 -536.47130850 -534.14488167 -533.99830071 -527.23463959 ********************************************************************************************************************************** Variable memory released