Primary working directories : /scratch/8706712 Secondary working directories : /scratch/8706712 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/methyl/2-mp/r/avtz/f12/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/methyl/2-mp/r/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 /software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/compiler/lib/intel64/libimf.a /software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/compiler/lib/intel64/libirc.a id : kiku Nodes nprocs node118.steno.dcsc.ku.dk 23 Number of processes for MPI-2 version of Molpro: nprocs(total)= 24 nprocs(compute)= 23 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=24; mindgc=8; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=sf geometry={angstrom H -1.7248971339 0.5185589614 1.8129681916 C -1.8187095748 -0.3731028734 1.1961635996 H -1.6625800114 -1.2500786254 1.8240257729 H -2.8284761746 -0.4152575091 0.7888200264 C -0.7903577915 -0.3603284548 0.0784902625 C 0.6229559141 -0.1923311833 0.6299921463 H 0.7932643984 -1.0075572818 1.338634004 H 0.6401645745 0.7322733469 1.210511457 C 1.7467346023 -0.1658991113 -0.3998171176 H 1.5236662888 0.5825675877 -1.1624169598 H 1.8066410628 -1.1275638587 -0.9132449597 C 3.0926153317 0.1444097082 0.2426591047 H 3.3454268377 -0.5974688772 1.0025373482 H 3.0774426852 1.1221709712 0.7264761943 H 3.8925276011 0.1498513774 -0.4972883247 C -0.9470114551 -1.5542321017 -0.8455861562 H -0.6632185629 -2.4637979168 -0.3167357615 H -0.3165020529 -1.4570254694 -1.7273424332 H -1.9816451549 -1.6530232644 -1.17170096 O -1.0946943497 0.7857842201 -0.8117048241 O -1.0370540349 1.9338003546 -0.2106456106 } 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= 0.19 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University College Cardiff Consultants Limited, 2008 Version 2012.1 linked 21 Jun 2017 17:33:37 ********************************************************************************************************************************** LABEL * Linux-2.6.32-696.18.7.el6.x86_64/node118.steno.dcsc.ku.dk(x86_64) 64 bit mpp version DATE: 25-Jan-18 TIME: 13:54:11 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 1662000000 words, buffer space 230000 words SETTING BASIS = STO-3G Recomputing integrals since basis changed Using spherical harmonics Library entry H S STO-3G selected for orbital group 1 Library entry C S STO-3G selected for orbital group 2 Library entry C P STO-3G selected for orbital group 2 Library entry O S STO-3G selected for orbital group 12 Library entry O P STO-3G selected for orbital group 12 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 H 1.00 -3.259583188 0.979934420 3.426013367 2 C 6.00 -3.436863009 -0.705062250 2.260421612 3 H 1.00 -3.141820893 -2.362306245 3.446909167 4 H 1.00 -5.345045339 -0.784722966 1.490653817 5 C 6.00 -1.493559772 -0.680922097 0.148325100 6 C 6.00 1.177216070 -0.363453263 1.190512621 7 H 1.00 1.499052463 -1.904007324 2.529651658 8 H 1.00 1.209735725 1.383796079 2.287535133 9 C 6.00 3.300850023 -0.313503886 -0.755544855 10 H 1.00 2.879312002 1.100893194 -2.196649705 11 H 1.00 3.414056826 -2.130786889 -1.725782865 12 C 6.00 5.844196007 0.272894799 0.458559251 13 H 1.00 6.321940516 -1.129052550 1.894521025 14 H 1.00 5.815523860 2.120595808 1.372841048 15 H 1.00 7.355811125 0.283178064 -0.939738742 16 C 6.00 -1.789592293 -2.937073017 -1.597926256 17 H 1.00 -1.253301449 -4.655903306 -0.598543845 18 H 1.00 -0.598102200 -2.753379104 -3.264204134 19 H 1.00 -3.744766632 -3.123761259 -2.214193922 20 O 8.00 -2.068672519 1.484916974 -1.533899817 21 O 8.00 -1.959748109 3.654353063 -0.398062515 Bond lengths in Bohr (Angstrom) 1-2 2.056513081 2-3 2.059432016 2-4 2.059137706 2-5 2.870184993 5-6 2.884438400 ( 1.088259852) ( 1.089804487) ( 1.089648744) ( 1.518836484) ( 1.526379062) 5-16 2.868317630 5-20 2.802051789 6- 7 2.066441105 6- 8 2.063345870 6- 9 2.880877611 ( 1.517848318) ( 1.482781945) ( 1.093513536) ( 1.091875609) ( 1.524494774) 9-10 2.062764308 9-11 2.063175971 9-12 2.878631792 12-13 2.062930537 12-14 2.061730418 ( 1.091567859) ( 1.091785702) ( 1.523306337) ( 1.091655824) ( 1.091020748) 12-15 2.059204528 16-17 2.059308290 16-18 2.056665764 16-19 2.058481244 20-21 2.451212730 ( 1.089684105) ( 1.089739014) ( 1.088340649) ( 1.089301360) ( 1.297125911) Bond angles 1-2-3 108.69014090 1-2-4 108.87240690 1-2-5 110.59882556 2-5-6 111.22039262 2- 5-16 111.80886724 2- 5-20 108.01832478 3- 2- 4 108.48172906 3- 2- 5 109.49496253 4-2-5 110.65028581 5-6-7 107.23557049 5-6-8 107.45129459 5-6-9 116.12827472 5-16-17 109.52361135 5-16-18 111.29685172 5-16-19 110.58698174 5-20-21 113.37719928 6- 5-16 113.70988058 6- 5-20 108.77710062 6- 9-10 109.46172562 6- 9-11 110.05018972 6- 9-12 111.71044877 7- 6- 8 106.51710841 7- 6- 9 109.62585341 8- 6- 9 109.44177291 9-12-13 111.08516312 9-12-14 110.93485819 9-12-15 111.29657360 10- 9-11 106.65648850 10- 9-12 109.60488405 11- 9-12 109.22572917 13-12-14 107.67297016 13-12-15 107.82211193 14-12-15 107.87006658 16- 5-20 102.78535197 17-16-18 108.47316927 17-16-19 108.47825531 18-16-19 108.40936963 NUCLEAR CHARGE: 65 NUMBER OF PRIMITIVE AOS: 159 NUMBER OF SYMMETRY AOS: 159 NUMBER OF CONTRACTIONS: 53 ( 53A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 45 ( 45A ) NUCLEAR REPULSION ENERGY 413.86986801 Eigenvalues of metric 1 0.198E+00 0.208E+00 0.223E+00 0.227E+00 0.262E+00 0.308E+00 0.341E+00 0.354E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 9.961 MB (compressed) written to integral file ( 92.3%) Node minimum: 0.262 MB, node maximum: 0.524 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 44919. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 44919 RECORD LENGTH: 524288 Memory used in sort: 0.60 MW SORT1 READ 1129023. AND WROTE 41704. INTEGRALS IN 1 RECORDS. CPU TIME: 0.05 SEC, REAL TIME: 0.11 SEC SORT2 READ 941410. AND WROTE 1024596. INTEGRALS IN 23 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.01 SEC Node minimum: 43865. Node maximum: 45234. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.23 500 610 700 900 950 970 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 * 0.40 0.26 REAL TIME * 0.83 SEC DISK USED * 100.79 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: 33+ 32- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.30E-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: 33 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 -379.59726302 1097.316765 0.25501 -1.77813 0.35762 0 start 2 0.000D+00 0.671D-02 -379.65828019 1095.762280 0.26141 -1.03542 0.51741 1 diag,B 3 0.107D-01 0.235D-02 -379.66893218 1095.139540 0.21793 -0.86289 0.41592 2 diag,B 4 0.345D-02 0.126D-02 -379.67658150 1094.858881 0.19052 -0.70408 0.38831 3 diag,B 5 0.338D-02 0.834D-03 -379.68098171 1094.793682 0.17729 -0.65317 0.38059 4 diag,B 6 0.281D-02 0.514D-03 -379.68319136 1094.730425 0.16759 -0.62761 0.37361 5 diag,B 7 0.336D-02 0.118D-03 -379.68319508 1094.778554 0.17206 -0.62260 0.38301 6 fixocc 8 0.322D-03 0.780D-04 -379.68321416 1094.762660 0.17105 -0.62267 0.37915 7 diag,B 9 0.370D-03 0.138D-04 -379.68321477 1094.766099 0.17159 -0.62297 0.37987 8 diag,B 10 0.626D-04 0.346D-05 -379.68321480 1094.765335 0.17165 -0.62307 0.37976 9 orth 11 0.173D-04 0.166D-05 -379.68321482 1094.765597 0.17169 -0.62303 0.37982 9 diag,B 12 0.630D-05 0.831D-06 -379.68321483 1094.765550 0.17169 -0.62302 0.37982 0 orth Final alpha occupancy: 33 Final beta occupancy: 32 !RHF STATE 1.1 Energy -379.683214828603 Nuclear energy 413.86986801 One-electron energy -1340.93585789 Two-electron energy 547.38277506 Virial quotient -1.00892445 !RHF STATE 1.1 Dipole moment 0.17168554 -0.62301983 0.37981508 Dipole moment /Debye 0.43635253 -1.58345474 0.96533042 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.330062 -20.320084 -11.110312 -11.049277 -11.047339 -11.047213 -11.046996 -11.037707 -1.446706 -1.106100 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.022089 -0.972634 -0.911996 -0.897941 -0.788141 -0.710812 -0.631277 -0.608377 -0.590704 -0.581065 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.541954 -0.525611 -0.524554 -0.501275 -0.497822 -0.491536 -0.471128 -0.456945 -0.442114 -0.424659 31.1 32.1 33.1 34.1 35.1 -0.401804 -0.327623 -0.442575 0.478833 0.570789 HOMO 33.1 -0.442575 = -12.0431eV LUMO 34.1 0.478833 = 13.0297eV LUMO-HOMO 0.921409 = 25.0728eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.23 500 610 700 900 950 970 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 0.72 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL RHF INT CPU TIMES * 0.50 0.10 0.26 REAL TIME * 1.14 SEC DISK USED * 432.28 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 H S cc-pVDZ selected for orbital group 1 Library entry H P cc-pVDZ selected for orbital group 1 Library entry C S cc-pVDZ selected for orbital group 2 Library entry C P cc-pVDZ selected for orbital group 2 Library entry C D cc-pVDZ selected for orbital group 2 Library entry O S cc-pVDZ selected for orbital group 12 Library entry O P cc-pVDZ selected for orbital group 12 Library entry O D cc-pVDZ selected for orbital group 12 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 H 1.00 -3.259583188 0.979934420 3.426013367 2 C 6.00 -3.436863009 -0.705062250 2.260421612 3 H 1.00 -3.141820893 -2.362306245 3.446909167 4 H 1.00 -5.345045339 -0.784722966 1.490653817 5 C 6.00 -1.493559772 -0.680922097 0.148325100 6 C 6.00 1.177216070 -0.363453263 1.190512621 7 H 1.00 1.499052463 -1.904007324 2.529651658 8 H 1.00 1.209735725 1.383796079 2.287535133 9 C 6.00 3.300850023 -0.313503886 -0.755544855 10 H 1.00 2.879312002 1.100893194 -2.196649705 11 H 1.00 3.414056826 -2.130786889 -1.725782865 12 C 6.00 5.844196007 0.272894799 0.458559251 13 H 1.00 6.321940516 -1.129052550 1.894521025 14 H 1.00 5.815523860 2.120595808 1.372841048 15 H 1.00 7.355811125 0.283178064 -0.939738742 16 C 6.00 -1.789592293 -2.937073017 -1.597926256 17 H 1.00 -1.253301449 -4.655903306 -0.598543845 18 H 1.00 -0.598102200 -2.753379104 -3.264204134 19 H 1.00 -3.744766632 -3.123761259 -2.214193922 20 O 8.00 -2.068672519 1.484916974 -1.533899817 21 O 8.00 -1.959748109 3.654353063 -0.398062515 Bond lengths in Bohr (Angstrom) 1-2 2.056513081 2-3 2.059432016 2-4 2.059137706 2-5 2.870184993 5-6 2.884438400 ( 1.088259852) ( 1.089804487) ( 1.089648744) ( 1.518836484) ( 1.526379062) 5-16 2.868317630 5-20 2.802051789 6- 7 2.066441105 6- 8 2.063345870 6- 9 2.880877611 ( 1.517848318) ( 1.482781945) ( 1.093513536) ( 1.091875609) ( 1.524494774) 9-10 2.062764308 9-11 2.063175971 9-12 2.878631792 12-13 2.062930537 12-14 2.061730418 ( 1.091567859) ( 1.091785702) ( 1.523306337) ( 1.091655824) ( 1.091020748) 12-15 2.059204528 16-17 2.059308290 16-18 2.056665764 16-19 2.058481244 20-21 2.451212730 ( 1.089684105) ( 1.089739014) ( 1.088340649) ( 1.089301360) ( 1.297125911) Bond angles 1-2-3 108.69014090 1-2-4 108.87240690 1-2-5 110.59882556 2-5-6 111.22039262 2- 5-16 111.80886724 2- 5-20 108.01832478 3- 2- 4 108.48172906 3- 2- 5 109.49496253 4-2-5 110.65028581 5-6-7 107.23557049 5-6-8 107.45129459 5-6-9 116.12827472 5-16-17 109.52361135 5-16-18 111.29685172 5-16-19 110.58698174 5-20-21 113.37719928 6- 5-16 113.70988058 6- 5-20 108.77710062 6- 9-10 109.46172562 6- 9-11 110.05018972 6- 9-12 111.71044877 7- 6- 8 106.51710841 7- 6- 9 109.62585341 8- 6- 9 109.44177291 9-12-13 111.08516312 9-12-14 110.93485819 9-12-15 111.29657360 10- 9-11 106.65648850 10- 9-12 109.60488405 11- 9-12 109.22572917 13-12-14 107.67297016 13-12-15 107.82211193 14-12-15 107.87006658 16- 5-20 102.78535197 17-16-18 108.47316927 17-16-19 108.47825531 18-16-19 108.40936963 NUCLEAR CHARGE: 65 NUMBER OF PRIMITIVE AOS: 307 NUMBER OF SYMMETRY AOS: 299 NUMBER OF CONTRACTIONS: 177 ( 177A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 45 ( 45A ) NUCLEAR REPULSION ENERGY 413.86986801 Eigenvalues of metric 1 0.172E-02 0.297E-02 0.358E-02 0.448E-02 0.596E-02 0.801E-02 0.126E-01 0.143E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 449.577 MB (compressed) written to integral file ( 45.8%) Node minimum: 17.302 MB, node maximum: 22.807 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 5388210. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 5388210 RECORD LENGTH: 524288 Memory used in sort: 5.95 MW SORT1 READ 122782583. AND WROTE 4766321. INTEGRALS IN 14 RECORDS. CPU TIME: 2.36 SEC, REAL TIME: 2.92 SEC SORT2 READ 109657796. AND WROTE 124086381. INTEGRALS IN 1679 RECORDS. CPU TIME: 0.09 SEC, REAL TIME: 0.23 SEC Node minimum: 5387526. Node maximum: 5402595. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.30 500 610 700 900 950 970 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 * 3.64 3.13 0.10 0.26 REAL TIME * 5.23 SEC DISK USED * 2.10 GB SF USED * 0.01 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 33+ 32- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.30E-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: 177 Previous basis size: 53 Previous occupation: 33 Previous closed-shells: 32 Previous core-orbitals: 8 Present occupation: 33 Present closed-shells: 32 Present core-orbitals: 8 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999840 < 2.1| 2.1> = 0.999839 < 3.1| 3.1> = 0.999829 < 4.1| 4.1> = 0.999829 < 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> = 0.999526 <10.1|10.1> = 0.999664 <11.1|11.1> = 0.999776 <12.1|12.1> = 0.999657 <13.1|13.1> = 0.999871 <14.1|14.1> = 0.999841 <15.1|15.1> = 0.999806 <16.1|16.1> = 0.999203 <17.1|17.1> = 0.999096 <18.1|18.1> = 0.998920 <19.1|19.1> = 0.999214 <20.1|20.1> = 0.998561 <21.1|21.1> = 0.998995 <22.1|22.1> = 0.999330 <23.1|23.1> = 0.998883 <24.1|24.1> = 0.998434 <25.1|25.1> = 0.998465 <26.1|26.1> = 0.999208 <27.1|27.1> = 0.998063 <28.1|28.1> = 0.998546 <29.1|29.1> = 0.999468 <30.1|30.1> = 0.998837 <31.1|31.1> = 0.998250 <32.1|32.1> = 0.995998 <33.1|33.1> = 0.994932 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 -383.99467709 1098.942150 0.18364 -0.64344 0.41712 0 start 2 0.000D+00 0.109D-01 -384.37509368 1092.289355 0.16285 -0.57421 0.32824 1 diag,B 3 0.190D-01 0.230D-02 -384.40425363 1092.231171 0.19077 -0.75302 0.40487 2 diag,B 4 0.560D-02 0.687D-03 -384.40827582 1091.937770 0.19774 -0.78200 0.40779 3 diag,B 5 0.175D-02 0.262D-03 -384.40916885 1091.911829 0.20609 -0.82379 0.42402 4 diag,B 6 0.665D-03 0.113D-03 -384.40940126 1091.912734 0.21048 -0.84804 0.42746 5 diag,B 7 0.372D-03 0.439D-04 -384.40943624 1091.919756 0.21241 -0.85415 0.43065 6 diag,B 8 0.105D-03 0.212D-04 -384.40945284 1091.919952 0.21329 -0.85915 0.43084 7 orth 9 0.662D-04 0.130D-04 -384.40945898 1091.923954 0.21382 -0.86094 0.43143 8 diag,B 10 0.345D-04 0.713D-05 -384.40946161 1091.921183 0.21403 -0.86199 0.43147 9 diag,B 11 0.286D-04 0.255D-05 -384.40946187 1091.920586 0.21404 -0.86224 0.43145 9 diag,B 12 0.109D-04 0.589D-06 -384.40946188 1091.920344 0.21402 -0.86226 0.43142 9 diag,B 13 0.211D-05 0.191D-06 -384.40946188 1091.920323 0.21401 -0.86228 0.43141 0 orth Final alpha occupancy: 33 Final beta occupancy: 32 !RHF STATE 1.1 Energy -384.409461880557 Nuclear energy 413.86986801 One-electron energy -1344.23949120 Two-electron energy 545.96016131 Virial quotient -1.00028851 !RHF STATE 1.1 Dipole moment 0.21401380 -0.86227886 0.43140984 Dipole moment /Debye 0.54393320 -2.19155069 1.09646261 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.641388 -20.634343 -11.299421 -11.230728 -11.229274 -11.228384 -11.225482 -11.220791 -1.538714 -1.175346 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.074322 -1.029109 -0.952868 -0.936429 -0.824569 -0.772518 -0.683371 -0.668393 -0.658850 -0.628235 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.597352 -0.576323 -0.561398 -0.555775 -0.544634 -0.527440 -0.520938 -0.502905 -0.479558 -0.470755 31.1 32.1 33.1 34.1 35.1 -0.456190 -0.442511 -0.542523 0.174600 0.195593 HOMO 33.1 -0.542523 = -14.7628eV LUMO 34.1 0.174600 = 4.7511eV LUMO-HOMO 0.717123 = 19.5139eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.30 500 610 700 900 950 970 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 1.71 700 1000 520 2100 1001 2101 GEOM BASIS MCVARS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT CPU TIMES * 4.67 1.02 3.13 0.10 0.26 REAL TIME * 6.48 SEC DISK USED * 2.24 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 H S cc-pVDZ-F12 selected for orbital group 1 Library entry H P cc-pVDZ-F12 selected for orbital group 1 Library entry C S cc-pVDZ-F12 selected for orbital group 2 Library entry C P cc-pVDZ-F12 selected for orbital group 2 Library entry C D cc-pVDZ-F12 selected for orbital group 2 Library entry O S cc-pVDZ-F12 selected for orbital group 12 Library entry O P cc-pVDZ-F12 selected for orbital group 12 Library entry O D cc-pVDZ-F12 selected for orbital group 12 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 H 1.00 -3.259583188 0.979934420 3.426013367 2 C 6.00 -3.436863009 -0.705062250 2.260421612 3 H 1.00 -3.141820893 -2.362306245 3.446909167 4 H 1.00 -5.345045339 -0.784722966 1.490653817 5 C 6.00 -1.493559772 -0.680922097 0.148325100 6 C 6.00 1.177216070 -0.363453263 1.190512621 7 H 1.00 1.499052463 -1.904007324 2.529651658 8 H 1.00 1.209735725 1.383796079 2.287535133 9 C 6.00 3.300850023 -0.313503886 -0.755544855 10 H 1.00 2.879312002 1.100893194 -2.196649705 11 H 1.00 3.414056826 -2.130786889 -1.725782865 12 C 6.00 5.844196007 0.272894799 0.458559251 13 H 1.00 6.321940516 -1.129052550 1.894521025 14 H 1.00 5.815523860 2.120595808 1.372841048 15 H 1.00 7.355811125 0.283178064 -0.939738742 16 C 6.00 -1.789592293 -2.937073017 -1.597926256 17 H 1.00 -1.253301449 -4.655903306 -0.598543845 18 H 1.00 -0.598102200 -2.753379104 -3.264204134 19 H 1.00 -3.744766632 -3.123761259 -2.214193922 20 O 8.00 -2.068672519 1.484916974 -1.533899817 21 O 8.00 -1.959748109 3.654353063 -0.398062515 Bond lengths in Bohr (Angstrom) 1-2 2.056513081 2-3 2.059432016 2-4 2.059137706 2-5 2.870184993 5-6 2.884438400 ( 1.088259852) ( 1.089804487) ( 1.089648744) ( 1.518836484) ( 1.526379062) 5-16 2.868317630 5-20 2.802051789 6- 7 2.066441105 6- 8 2.063345870 6- 9 2.880877611 ( 1.517848318) ( 1.482781945) ( 1.093513536) ( 1.091875609) ( 1.524494774) 9-10 2.062764308 9-11 2.063175971 9-12 2.878631792 12-13 2.062930537 12-14 2.061730418 ( 1.091567859) ( 1.091785702) ( 1.523306337) ( 1.091655824) ( 1.091020748) 12-15 2.059204528 16-17 2.059308290 16-18 2.056665764 16-19 2.058481244 20-21 2.451212730 ( 1.089684105) ( 1.089739014) ( 1.088340649) ( 1.089301360) ( 1.297125911) Bond angles 1-2-3 108.69014090 1-2-4 108.87240690 1-2-5 110.59882556 2-5-6 111.22039262 2- 5-16 111.80886724 2- 5-20 108.01832478 3- 2- 4 108.48172906 3- 2- 5 109.49496253 4-2-5 110.65028581 5-6-7 107.23557049 5-6-8 107.45129459 5-6-9 116.12827472 5-16-17 109.52361135 5-16-18 111.29685172 5-16-19 110.58698174 5-20-21 113.37719928 6- 5-16 113.70988058 6- 5-20 108.77710062 6- 9-10 109.46172562 6- 9-11 110.05018972 6- 9-12 111.71044877 7- 6- 8 106.51710841 7- 6- 9 109.62585341 8- 6- 9 109.44177291 9-12-13 111.08516312 9-12-14 110.93485819 9-12-15 111.29657360 10- 9-11 106.65648850 10- 9-12 109.60488405 11- 9-12 109.22572917 13-12-14 107.67297016 13-12-15 107.82211193 14-12-15 107.87006658 16- 5-20 102.78535197 17-16-18 108.47316927 17-16-19 108.47825531 18-16-19 108.40936963 NUCLEAR CHARGE: 65 NUMBER OF PRIMITIVE AOS: 471 NUMBER OF SYMMETRY AOS: 455 NUMBER OF CONTRACTIONS: 357 ( 357A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 45 ( 45A ) NUCLEAR REPULSION ENERGY 413.86986801 Eigenvalues of metric 1 0.314E-04 0.700E-04 0.985E-04 0.131E-03 0.187E-03 0.211E-03 0.252E-03 0.352E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 8096.842 MB (compressed) written to integral file ( 45.7%) Node minimum: 310.378 MB, node maximum: 381.944 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 88780713. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 3 SEGMENT LENGTH: 31992609 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 2215790390. AND WROTE 78909482. INTEGRALS IN 227 RECORDS. CPU TIME: 35.64 SEC, REAL TIME: 49.14 SEC SORT2 READ 1813965034. AND WROTE 2041828656. INTEGRALS IN 31119 RECORDS. CPU TIME: 1.38 SEC, REAL TIME: 3.79 SEC Node minimum: 88744599. Node maximum: 88805724. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 17.84 500 610 700 900 950 970 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 2.15 700 1000 520 2100 1001 2101 1002 GEOM BASIS MCVARS RHF BASIS RHF BASIS PROGRAMS * TOTAL INT RHF INT RHF INT CPU TIMES * 45.44 40.77 1.02 3.13 0.10 0.26 REAL TIME * 63.90 SEC DISK USED * 30.26 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: 33+ 32- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.30E-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: 357 Previous basis size: 177 Previous occupation: 33 Previous closed-shells: 32 Previous core-orbitals: 8 Present occupation: 33 Present closed-shells: 32 Present core-orbitals: 8 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999998 < 2.1| 2.1> = 0.999998 < 3.1| 3.1> = 0.999999 < 4.1| 4.1> = 0.999999 < 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> = 0.999949 <10.1|10.1> = 0.999952 <11.1|11.1> = 0.999949 <12.1|12.1> = 0.999949 <13.1|13.1> = 0.999956 <14.1|14.1> = 0.999950 <15.1|15.1> = 0.999951 <16.1|16.1> = 0.999924 <17.1|17.1> = 0.999920 <18.1|18.1> = 0.999896 <19.1|19.1> = 0.999898 <20.1|20.1> = 0.999934 <21.1|21.1> = 0.999912 <22.1|22.1> = 0.999913 <23.1|23.1> = 0.999908 <24.1|24.1> = 0.999911 <25.1|25.1> = 0.999926 <26.1|26.1> = 0.999921 <27.1|27.1> = 0.999907 <28.1|28.1> = 0.999895 <29.1|29.1> = 0.999888 <30.1|30.1> = 0.999897 <31.1|31.1> = 0.999875 <32.1|32.1> = 0.999841 <33.1|33.1> = 0.999820 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 -384.47185327 1091.923608 0.21446 -0.86394 0.43119 0 start 2 0.000D+00 0.275D-02 -384.50751206 1092.383847 0.21202 -0.85439 0.40317 1 diag,B 3 0.870D-02 0.423D-03 -384.50951562 1092.148987 0.21494 -0.85860 0.40430 2 diag,B 4 0.212D-02 0.848D-04 -384.50971151 1092.125325 0.21963 -0.87047 0.41065 3 diag,B 5 0.529D-03 0.253D-04 -384.50973259 1092.080847 0.22195 -0.87674 0.41306 4 diag,B 6 0.145D-03 0.853D-05 -384.50973454 1092.084090 0.22309 -0.87886 0.41484 5 diag,B 7 0.467D-04 0.326D-05 -384.50973480 1092.083971 0.22340 -0.87987 0.41496 6 diag,B 8 0.181D-04 0.134D-05 -384.50973486 1092.084028 0.22358 -0.88023 0.41519 7 orth 9 0.864D-05 0.476D-06 -384.50973489 1092.084266 0.22359 -0.88025 0.41519 0 orth Final alpha occupancy: 33 Final beta occupancy: 32 !RHF STATE 1.1 Energy -384.509734888824 Nuclear energy 413.86986801 One-electron energy -1344.42173614 Two-electron energy 546.04213325 Virial quotient -1.00088001 !RHF STATE 1.1 Dipole moment 0.22358548 -0.88024869 0.41518926 Dipole moment /Debye 0.56826038 -2.23722246 1.05523672 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.643950 -20.638483 -11.300474 -11.225200 -11.224499 -11.221700 -11.221048 -11.213999 -1.537747 -1.175367 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.073991 -1.028830 -0.952553 -0.935826 -0.824628 -0.774253 -0.684756 -0.671602 -0.661098 -0.629496 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.599037 -0.578046 -0.563235 -0.557113 -0.546319 -0.528694 -0.522359 -0.504491 -0.481250 -0.472152 31.1 32.1 33.1 34.1 35.1 -0.457646 -0.445708 -0.546486 0.046631 0.051819 HOMO 33.1 -0.546486 = -14.8706eV LUMO 34.1 0.046631 = 1.2689eV LUMO-HOMO 0.593117 = 16.1395eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 17.84 500 610 700 900 950 970 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 5.77 700 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 * 59.92 14.48 40.77 1.02 3.13 0.10 0.26 REAL TIME * 80.93 SEC DISK USED * 30.70 GB SF USED * 0.51 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: 859 Basis set CC-PVDZ-F12/OPTRI generated. Number of basis functions: 814 Basis set AUG-CC-PVDZ/MP2FIT generated. Number of basis functions: 875 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.30D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 8 ( 8 ) Number of closed-shell orbitals: 24 ( 24 ) Number of active orbitals: 1 ( 1 ) Number of external orbitals: 324 ( 324 ) Memory could be reduced to 1423.30 Mwords without degradation in triples Number of N-1 electron functions: 49 Number of N-2 electron functions: 1176 Number of singly external CSFs: 15925 Number of doubly external CSFs: 93701400 Total number of CSFs: 93717325 Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Integral transformation finished. Total CPU: 278.99 sec, npass= 1 Memory used: 662.18 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= 1.69D-17, Step= 1.01D-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: 357 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 814 DF-basis CC-PVDZ/JKFIT loaded. Number of functions: 859 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 9.06 sec Construction of ABS: Pseudo-inverse stability 2.42E-10 Smallest eigenvalue of S 2.07E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.39E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 2.07E-05 (threshold= 2.07E-05, 0 functions deleted, 814 kept) Construction of CABS: Pseudo-inverse stability 6.02E-10 Smallest eigenvalue of S 2.12E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 2.12E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 2.12E-06 (threshold= 2.12E-06, 0 functions deleted, 814 kept) CPU time for basis constructions 1.53 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 2.21 sec TOTAL ALPHA BETA Singles Contributions MO -0.004423633 -0.002199847 -0.002223786 Singles Contributions CABS -0.017668547 -0.008867553 -0.008800994 Pure DF-RHF relaxation -0.017371494 CPU time for singles 5.91 sec AO(A)-basis ORBITAL loaded. Number of functions: 357 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 814 DF-basis AUG-CC-PVDZ/MP2FIT loaded. Number of functions: 875 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 113.68 sec CPU time for F12 matrices 230.60 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 1.41875530 -1.65706346 -386.18416984 -1.6744E+00 4.16E-01 10.95 1 1 1 0 0 2 1.41866193 -1.65637815 -386.18348454 6.8531E-04 1.44E-04 57.98 0 0 0 1 1 3 1.41899051 -1.65678029 -386.18388667 -4.0214E-04 1.22E-06 119.82 0 0 0 2 2 4 1.41899752 -1.65678291 -386.18388929 -2.6151E-06 7.18E-09 187.54 0 0 0 3 3 5 1.41899836 -1.65678292 -386.18388930 -1.5183E-08 7.59E-11 271.34 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.42179949 -1.66570784 -386.19281422 -8.9249E-03 4.07E-04 323.66 1 1 1 1 1 7 1.42179724 -1.66570891 -386.19281530 -1.0767E-06 1.78E-08 383.85 1 1 1 2 2 8 1.42179762 -1.66570875 -386.19281513 1.6610E-07 4.77E-11 457.84 1 1 1 3 3 CPU time for iterative RMP2-F12 457.84 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.278888996 -0.245358501 -0.018039737 -0.015490758 RMP2-F12/3*C(FIX) -0.269963170 -0.238773022 -0.016821503 -0.014368646 RMP2-F12/3*C(DX) -0.272541855 -0.241245131 -0.016892014 -0.014404710 RMP2-F12/3*C(FIX,DX) -0.294287801 -0.262801358 -0.017122610 -0.014363832 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.382396118 -1.046635579 -0.171054748 -0.164705791 RMP2-F12/3C(FIX) -1.661285114 -1.291994080 -0.189094485 -0.180196549 RMP2-F12/3*C(FIX) -1.652359288 -1.285408601 -0.187876251 -0.179074436 RMP2-F12/3*C(DX) -1.654937972 -1.287880710 -0.187946762 -0.179110500 RMP2-F12/3*C(FIX,DX) -1.676683918 -1.309436938 -0.188177358 -0.179069623 Reference energy -384.509734888829 CABS relaxation correction to RHF -0.017371494402 New reference energy -384.527106383232 RMP2-F12 singles (MO) energy -0.004423633048 RMP2-F12 pair energy -1.661285113544 RMP2-F12 correlation energy -1.665708746592 RMP2-F12/3C(FIX) energy -386.192815129824 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.41426936 -1.38189294 -385.89162783 -1.38189294 -0.00477994 0.18D-04 0.18D-02 1 1 1190.72 2 1.41846189 -1.38703249 -385.89676738 -0.00513954 -0.00000566 0.54D-06 0.22D-05 2 2 1263.01 3 1.41854649 -1.38708800 -385.89682289 -0.00005552 -0.00000004 0.24D-07 0.91D-08 3 3 1339.56 4 1.41854729 -1.38708775 -385.89682264 0.00000025 0.00000000 0.68D-09 0.11D-09 4 4 1464.95 Norm of t1 vector: 0.03761981 S-energy: -0.00365527 T1 diagnostic: 0.00046790 Norm of t2 vector: 0.64585760 P-energy: -1.38343248 Alpha-Beta: -1.04819757 Alpha-Alpha: -0.17096122 Beta-Beta: -0.16427369 Spin contamination 0.00000000 Reference energy -384.527106383232 RHF-RMP2 correlation energy -1.387087748742 !RHF-RMP2 energy -385.914194131974 (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 1.42760776 -1.38332392 -385.89305881 -1.38332392 -0.04120840 0.88D-02 0.76D-02 1 1 2745.40 2 1.46406324 -1.42010393 -385.92983882 -0.03678001 -0.00414159 0.69D-03 0.11D-02 2 2 4439.21 3 1.48378823 -1.42924260 -385.93897749 -0.00913868 -0.00083892 0.64D-03 0.83D-04 3 3 5825.68 4 1.49594950 -1.43281540 -385.94255029 -0.00357280 -0.00028316 0.21D-03 0.28D-04 4 4 7143.51 5 1.50732504 -1.43432591 -385.94406080 -0.00151051 -0.00008262 0.71D-04 0.67D-05 5 5 9095.47 6 1.51581212 -1.43508028 -385.94481517 -0.00075437 -0.00001089 0.54D-05 0.20D-05 6 6 10865.46 7 1.51830769 -1.43529845 -385.94503334 -0.00021818 -0.00000150 0.81D-06 0.27D-06 6 1 11687.36 8 1.51853990 -1.43529577 -385.94503066 0.00000268 -0.00000029 0.12D-06 0.66D-07 6 3 13240.84 9 1.51876698 -1.43532953 -385.94506442 -0.00003377 -0.00000005 0.33D-07 0.76D-08 6 2 14254.95 10 1.51874096 -1.43532250 -385.94505739 0.00000703 -0.00000001 0.56D-08 0.19D-08 6 5 15965.13 11 1.51878094 -1.43532496 -385.94505984 -0.00000245 0.00000000 0.87D-09 0.28D-09 6 4 16839.65 12 1.51877725 -1.43532343 -385.94505832 0.00000152 0.00000000 0.20D-09 0.57D-10 6 6 18691.29 13 1.51877543 -1.43532308 -385.94505797 0.00000035 0.00000000 0.67D-10 0.12D-10 6 1 19544.09 Norm of t1 vector: 0.22199882 S-energy: -0.00433017 T1 diagnostic: 0.02188501 D1 diagnostic: 0.13221649 Norm of t2 vector: 0.68519483 P-energy: -1.43099291 Alpha-Beta: -1.12094267 Alpha-Alpha: -0.15643292 Beta-Beta: -0.15361732 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 11 1 1 0.09444435 13 1 1 0.06959672 14 1 1 -0.07802342 18 1 1 -0.06700092 23 1 1 0.06395661 Spin contamination 0.00000000 RESULTS ======= Reference energy -384.509734888830 CABS relaxation correction to RHF -0.017371494402 New reference energy -384.527106383232 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.004330171548 RCCSD-F12a pair energy -1.700650153927 RCCSD-F12a correlation energy -1.704980325475 Triples (T) contribution -0.056877494886 Total correlation energy -1.761857820361 RHF-RCCSD-F12a energy -386.232086708707 RHF-RCCSD[T]-F12a energy -386.292440522000 RHF-RCCSD-T-F12a energy -386.288273732804 !RHF-RCCSD(T)-F12a energy -386.288964203593 Program statistics: Available memory in ccsd: 1661994650 Min. memory needed in ccsd: 257323682 Max. memory used in ccsd: 378368707 Max. memory used in cckext: 306488757 (13 integral passes) Max. memory used in cckint: 662176354 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 17.85 500 610 700 900 950 970 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 7.30 700 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 * 28110.77 28050.84 14.48 40.77 1.02 3.13 0.10 0.26 REAL TIME * 38603.23 SEC DISK USED * 304.67 GB SF USED * 84.34 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -386.28896420 -384.50973489 -384.40946188 -379.68321483 ********************************************************************************************************************************** Variable memory released