Primary working directories : /scratch/8115253 Secondary working directories : /scratch/8115253 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/23-hp/rs/irc-via-16ooh-14/avtz/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/23-hp/rs/irc-via-16ooh-14/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 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 1.8824555729 -1.6085963069 0.3202685006 H 1.4623048349 -2.6011078426 0.4762570013 H 2.7843941955 -1.6988393993 -0.2829295457 H 2.1419848899 -1.1865095459 1.2902195664 C 0.8659781704 -0.7239970183 -0.3884587661 H 0.5898607274 -1.1620836603 -1.35194736 C -0.3854940323 -0.5458849117 0.4312644711 H 0.1774993688 1.767348293 -0.7128152472 C -1.7034513594 -1.0928893867 0.0050751325 H -2.285828883 -1.3440102317 0.8925118828 H -1.5448976114 -2.0144730826 -0.5586599339 C -2.4857148242 -0.0907738267 -0.8588110536 H -1.9247250442 0.1674402295 -1.7565761285 H -3.4439379554 -0.5146764047 -1.1581114198 H -2.6758080376 0.8255365776 -0.3009356698 O 1.5448913674 0.5017773789 -0.6278841269 O 0.6995052773 1.3355345033 -1.4090043437 H 0.7329135743 1.7596078861 1.5001648138 O -0.3425501071 0.176916689 1.5350665626 O -0.1910271241 1.6353860599 1.2535376642 } 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/node121.steno.dcsc.ku.dk(x86_64) 64 bit mpp version DATE: 16-Nov-17 TIME: 10:29:29 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 1950000000 words, buffer space 230000 words SETTING BASIS = STO-3G Recomputing integrals since basis changed Using spherical harmonics Library entry C S STO-3G selected for orbital group 1 Library entry C P STO-3G selected for orbital group 1 Library entry H S STO-3G selected for orbital group 2 Library entry O S STO-3G selected for orbital group 11 Library entry O P STO-3G selected for orbital group 11 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 3.557325487 -3.039806476 0.605219755 2 H 1.00 2.763355659 -4.915381461 0.899995301 3 H 1.00 5.261742471 -3.210341206 -0.534659356 4 H 1.00 4.047764820 -2.242178094 2.438161630 5 C 6.00 1.636461578 -1.368156085 -0.734080681 6 H 1.00 1.114675230 -2.196019860 -2.554810254 7 C 6.00 -0.728478146 -1.031572982 0.814971741 8 H 1.00 0.335425196 3.339804253 -1.347025600 9 C 6.00 -3.219056547 -2.065261633 0.009590611 10 H 1.00 -4.319590572 -2.539811256 1.686603028 11 H 1.00 -2.919433387 -3.806802425 -1.055714276 12 C 6.00 -4.697320259 -0.171537672 -1.622917690 13 H 1.00 -3.637203212 0.316416177 -3.319447812 14 H 1.00 -6.508099549 -0.972597451 -2.188513413 15 H 1.00 -5.056544371 1.560038043 -0.568685999 16 O 8.00 2.919421587 0.948221825 -1.186529042 17 O 8.00 1.321873402 2.523794450 -2.662632328 18 H 1.00 1.385005933 3.325177003 2.834900650 19 O 8.00 -0.647325889 0.334324090 2.900855397 20 O 8.00 -0.360988948 3.090431772 2.368842881 Bond lengths in Bohr (Angstrom) 1-2 2.057926684 1-3 2.057533411 1-4 2.058255983 1-5 2.877126839 5-6 2.067045138 ( 1.089007899) ( 1.088799788) ( 1.089182157) ( 1.522509951) ( 1.093833177) 5- 7 2.847067173 5-16 2.686317652 7- 9 2.814272866 7-19 2.494628455 8-17 1.835694180 ( 1.506603061) ( 1.421538077) ( 1.489249060) ( 1.320100523) ( 0.971407523) 9-10 2.061247955 9-11 2.063398379 9-12 2.904571808 12-13 2.059165260 12-14 2.059251546 ( 1.090765440) ( 1.091903395) ( 1.537033203) ( 1.089663325) ( 1.089708986) 12-15 2.058834835 16-17 2.685790426 18-20 1.822309879 19-20 2.821552005 ( 1.089488472) ( 1.421259082) ( 0.964324856) ( 1.493101015) Bond angles 1- 5- 6 110.23434338 1- 5- 7 111.71502931 1- 5-16 105.10260713 2- 1- 3 108.86946962 2-1-4 108.51539758 2-1-5 109.79333432 3-1-4 109.15294499 3-1-5 110.07934280 4- 1- 5 110.39355023 5- 7- 9 122.41098247 5- 7-19 119.51468400 5-16-17 108.32067669 6- 5- 7 108.47653424 6- 5-16 108.51501675 7- 5-16 112.73148936 7- 9-10 108.91933086 7- 9-11 109.22335239 7- 9-12 111.82525965 7-19-20 112.36329855 8-17-16 100.74990859 9- 7-19 117.98155239 9-12-13 110.82689658 9-12-14 110.38230435 9-12-15 110.44743719 10- 9-11 107.65364509 10- 9-12 109.61178742 11- 9-12 109.51216650 13-12-14 108.57822195 13-12-15 108.20410274 14-12-15 108.32374595 18-20-19 100.06929306 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 168 NUMBER OF SYMMETRY AOS: 168 NUMBER OF CONTRACTIONS: 56 ( 56A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 47 ( 47A ) NUCLEAR REPULSION ENERGY 516.29046648 Eigenvalues of metric 1 0.203E+00 0.209E+00 0.242E+00 0.256E+00 0.299E+00 0.337E+00 0.344E+00 0.358E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 7.602 MB (compressed) written to integral file ( 73.3%) Node minimum: 1.049 MB, node maximum: 1.311 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 182742. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 182742 RECORD LENGTH: 524288 Memory used in sort: 0.74 MW SORT1 READ 1406232. AND WROTE 169195. INTEGRALS IN 1 RECORDS. CPU TIME: 0.05 SEC, REAL TIME: 0.08 SEC SORT2 READ 1174564. AND WROTE 1274406. INTEGRALS IN 28 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 SEC Node minimum: 181374. Node maximum: 182742. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 7.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER PROGRAMS * TOTAL INT CPU TIMES * 0.50 0.37 REAL TIME * 0.97 SEC DISK USED * 33.95 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 37+ 36- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.46E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 37 Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -488.53459086 1393.742523 -0.26253 -1.29456 0.13781 0 start 2 0.000D+00 0.823D-02 -488.63312360 1390.261752 -0.18590 -0.41149 0.32654 1 diag,B 3 0.140D-01 0.264D-02 -488.64716054 1388.969041 -0.12685 -0.39175 0.26926 2 diag,B 4 0.430D-02 0.104D-02 -488.65149188 1388.519048 -0.09943 -0.37381 0.26006 3 diag,B 5 0.259D-02 0.412D-03 -488.65264506 1388.506467 -0.09965 -0.39388 0.25472 4 diag,B 6 0.126D-02 0.180D-03 -488.65290657 1388.501957 -0.10143 -0.40748 0.25121 5 diag,B 7 0.711D-03 0.632D-04 -488.65293308 1388.495139 -0.10287 -0.41013 0.24898 6 fixocc 8 0.222D-03 0.246D-04 -488.65293723 1388.496764 -0.10394 -0.41077 0.24788 7 diag,B 9 0.980D-04 0.937D-05 -488.65293779 1388.497572 -0.10417 -0.41063 0.24774 8 diag,B 10 0.357D-04 0.402D-05 -488.65293789 1388.497128 -0.10408 -0.41043 0.24785 9 orth 11 0.180D-04 0.104D-05 -488.65293789 1388.497116 -0.10406 -0.41040 0.24790 9 diag,B 12 0.401D-05 0.324D-06 -488.65293789 1388.497131 -0.10406 -0.41041 0.24790 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -488.652937893478 Nuclear energy 516.29046648 One-electron energy -1699.19196991 Two-electron energy 694.24856554 Virial quotient -1.00865178 !RHF STATE 1.1 Dipole moment -0.10406119 -0.41040682 0.24790037 Dipole moment /Debye -0.26447985 -1.04308176 0.63005862 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.341587 -20.336719 -20.310072 -20.300651 -11.113551 -11.070807 -11.060466 -11.054880 -11.044119 -1.419759 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.398837 -1.202337 -1.145409 -1.017837 -0.971254 -0.871500 -0.812921 -0.710365 -0.646977 -0.632697 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.614058 -0.579275 -0.562059 -0.560906 -0.551067 -0.522265 -0.513151 -0.489729 -0.487714 -0.468587 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.465909 -0.432824 -0.408540 -0.383482 -0.359631 -0.334787 -0.301382 0.388117 0.471864 HOMO 37.1 -0.301382 = -8.2010eV LUMO 38.1 0.388117 = 10.5612eV LUMO-HOMO 0.689499 = 18.7622eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 7.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 4 0.71 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL RHF INT CPU TIMES * 0.63 0.13 0.37 REAL TIME * 1.34 SEC DISK USED * 98.35 MB SF USED * 0.01 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING BASIS = VDZ Recomputing integrals since basis changed Using spherical harmonics Library entry C S cc-pVDZ selected for orbital group 1 Library entry C P cc-pVDZ selected for orbital group 1 Library entry C D cc-pVDZ selected for orbital group 1 Library entry H S cc-pVDZ selected for orbital group 2 Library entry H P cc-pVDZ selected for orbital group 2 Library entry O S cc-pVDZ selected for orbital group 11 Library entry O P cc-pVDZ selected for orbital group 11 Library entry O D cc-pVDZ selected for orbital group 11 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 3.557325487 -3.039806476 0.605219755 2 H 1.00 2.763355659 -4.915381461 0.899995301 3 H 1.00 5.261742471 -3.210341206 -0.534659356 4 H 1.00 4.047764820 -2.242178094 2.438161630 5 C 6.00 1.636461578 -1.368156085 -0.734080681 6 H 1.00 1.114675230 -2.196019860 -2.554810254 7 C 6.00 -0.728478146 -1.031572982 0.814971741 8 H 1.00 0.335425196 3.339804253 -1.347025600 9 C 6.00 -3.219056547 -2.065261633 0.009590611 10 H 1.00 -4.319590572 -2.539811256 1.686603028 11 H 1.00 -2.919433387 -3.806802425 -1.055714276 12 C 6.00 -4.697320259 -0.171537672 -1.622917690 13 H 1.00 -3.637203212 0.316416177 -3.319447812 14 H 1.00 -6.508099549 -0.972597451 -2.188513413 15 H 1.00 -5.056544371 1.560038043 -0.568685999 16 O 8.00 2.919421587 0.948221825 -1.186529042 17 O 8.00 1.321873402 2.523794450 -2.662632328 18 H 1.00 1.385005933 3.325177003 2.834900650 19 O 8.00 -0.647325889 0.334324090 2.900855397 20 O 8.00 -0.360988948 3.090431772 2.368842881 Bond lengths in Bohr (Angstrom) 1-2 2.057926684 1-3 2.057533411 1-4 2.058255983 1-5 2.877126839 5-6 2.067045138 ( 1.089007899) ( 1.088799788) ( 1.089182157) ( 1.522509951) ( 1.093833177) 5- 7 2.847067173 5-16 2.686317652 7- 9 2.814272866 7-19 2.494628455 8-17 1.835694180 ( 1.506603061) ( 1.421538077) ( 1.489249060) ( 1.320100523) ( 0.971407523) 9-10 2.061247955 9-11 2.063398379 9-12 2.904571808 12-13 2.059165260 12-14 2.059251546 ( 1.090765440) ( 1.091903395) ( 1.537033203) ( 1.089663325) ( 1.089708986) 12-15 2.058834835 16-17 2.685790426 18-20 1.822309879 19-20 2.821552005 ( 1.089488472) ( 1.421259082) ( 0.964324856) ( 1.493101015) Bond angles 1- 5- 6 110.23434338 1- 5- 7 111.71502931 1- 5-16 105.10260713 2- 1- 3 108.86946962 2-1-4 108.51539758 2-1-5 109.79333432 3-1-4 109.15294499 3-1-5 110.07934280 4- 1- 5 110.39355023 5- 7- 9 122.41098247 5- 7-19 119.51468400 5-16-17 108.32067669 6- 5- 7 108.47653424 6- 5-16 108.51501675 7- 5-16 112.73148936 7- 9-10 108.91933086 7- 9-11 109.22335239 7- 9-12 111.82525965 7-19-20 112.36329855 8-17-16 100.74990859 9- 7-19 117.98155239 9-12-13 110.82689658 9-12-14 110.38230435 9-12-15 110.44743719 10- 9-11 107.65364509 10- 9-12 109.61178742 11- 9-12 109.51216650 13-12-14 108.57822195 13-12-15 108.20410274 14-12-15 108.32374595 18-20-19 100.06929306 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 320 NUMBER OF SYMMETRY AOS: 311 NUMBER OF CONTRACTIONS: 181 ( 181A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 47 ( 47A ) NUCLEAR REPULSION ENERGY 516.29046648 Eigenvalues of metric 1 0.196E-02 0.268E-02 0.429E-02 0.597E-02 0.685E-02 0.106E-01 0.131E-01 0.136E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 485.491 MB (compressed) written to integral file ( 44.6%) Node minimum: 66.060 MB, node maximum: 72.876 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 19386367. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15991171 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 135933691. AND WROTE 17351136. INTEGRALS IN 51 RECORDS. CPU TIME: 2.53 SEC, REAL TIME: 3.30 SEC SORT2 READ 120961272. AND WROTE 135655156. INTEGRALS IN 1834 RECORDS. CPU TIME: 0.37 SEC, REAL TIME: 0.78 SEC Node minimum: 19372249. Node maximum: 19386367. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.09 500 610 700 900 950 970 1001 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 5 0.79 700 1000 520 2100 1001 GEOM BASIS MCVARS RHF BASIS PROGRAMS * TOTAL INT RHF INT CPU TIMES * 5.56 4.93 0.13 0.37 REAL TIME * 7.76 SEC DISK USED * 1.99 GB SF USED * 0.01 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 37+ 36- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.46E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 181 Previous basis size: 56 Previous occupation: 37 Previous closed-shells: 36 Previous core-orbitals: 9 Present occupation: 37 Present closed-shells: 36 Present core-orbitals: 9 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999840 < 2.1| 2.1> = 0.999839 < 3.1| 3.1> = 0.999840 < 4.1| 4.1> = 0.999840 < 5.1| 5.1> = 0.999829 < 6.1| 6.1> = 0.999829 < 7.1| 7.1> = 0.999829 < 8.1| 8.1> = 0.999829 < 9.1| 9.1> = 0.999829 <10.1|10.1> = 0.999692 <11.1|11.1> = 0.999686 <12.1|12.1> = 0.999649 <13.1|13.1> = 0.999613 <14.1|14.1> = 0.999843 <15.1|15.1> = 0.999798 <16.1|16.1> = 0.999752 <17.1|17.1> = 0.999649 <18.1|18.1> = 0.998774 <19.1|19.1> = 0.998399 <20.1|20.1> = 0.998078 <21.1|21.1> = 0.998363 <22.1|22.1> = 0.999164 <23.1|23.1> = 0.998080 <24.1|24.1> = 0.998322 <25.1|25.1> = 0.998056 <26.1|26.1> = 0.997739 <27.1|27.1> = 0.999005 <28.1|28.1> = 0.998835 <29.1|29.1> = 0.998699 <30.1|30.1> = 0.998624 <31.1|31.1> = 0.997729 <32.1|32.1> = 0.997113 <33.1|33.1> = 0.996538 <34.1|34.1> = 0.996128 <35.1|35.1> = 0.995905 <36.1|36.1> = 0.996666 <37.1|37.1> = 0.998197 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -494.29796741 1395.441816 -0.13034 -0.45043 0.19394 0 start 2 0.000D+00 0.128D-01 -494.89388271 1383.609009 -0.11084 -0.38526 0.19611 1 diag,B 3 0.212D-01 0.291D-02 -494.95007074 1384.963012 -0.13696 -0.59222 0.21121 2 diag,B 4 0.666D-02 0.109D-02 -494.96093900 1384.320929 -0.14200 -0.55537 0.23459 3 diag,B 5 0.257D-02 0.410D-03 -494.96336234 1384.394349 -0.15057 -0.59965 0.24633 4 diag,B 6 0.115D-02 0.146D-03 -494.96369947 1384.434766 -0.15489 -0.59882 0.25185 5 diag,B 7 0.484D-03 0.425D-04 -494.96372463 1384.432422 -0.15622 -0.60299 0.25372 6 diag,B 8 0.113D-03 0.163D-04 -494.96372928 1384.435452 -0.15677 -0.60355 0.25381 7 orth 9 0.484D-04 0.567D-05 -494.96373002 1384.438026 -0.15713 -0.60397 0.25381 8 diag,B 10 0.158D-04 0.267D-05 -494.96373021 1384.437743 -0.15727 -0.60418 0.25358 9 diag,B 11 0.754D-05 0.133D-05 -494.96373026 1384.437613 -0.15736 -0.60433 0.25348 9 diag,B 12 0.460D-05 0.561D-06 -494.96373027 1384.437715 -0.15736 -0.60434 0.25345 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -494.963730270999 Nuclear energy 516.29046648 One-electron energy -1703.47305402 Two-electron energy 692.21885727 Virial quotient -1.00033337 !RHF STATE 1.1 Dipole moment -0.15736052 -0.60433717 0.25344741 Dipole moment /Debye -0.39994435 -1.53597126 0.64415687 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.649327 -20.644929 -20.619801 -20.614013 -11.299193 -11.284235 -11.241540 -11.235241 -11.227247 -1.500179 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.480598 -1.283980 -1.224815 -1.066575 -1.020075 -0.918356 -0.858022 -0.787445 -0.730532 -0.728751 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.693836 -0.652289 -0.637004 -0.628858 -0.617016 -0.605435 -0.553038 -0.546804 -0.538806 -0.533038 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.522393 -0.504982 -0.496864 -0.489114 -0.471169 -0.437206 -0.349978 0.169452 0.172767 HOMO 37.1 -0.349978 = -9.5234eV LUMO 38.1 0.169452 = 4.6110eV LUMO-HOMO 0.519430 = 14.1344eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.09 500 610 700 900 950 970 1001 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 6 1.75 700 1000 520 2100 1001 2101 GEOM BASIS MCVARS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT CPU TIMES * 8.36 2.80 4.93 0.13 0.37 REAL TIME * 10.79 SEC DISK USED * 2.04 GB SF USED * 0.13 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING BASIS = VDZ-F12 Recomputing integrals since basis changed Using spherical harmonics Library entry C S cc-pVDZ-F12 selected for orbital group 1 Library entry C P cc-pVDZ-F12 selected for orbital group 1 Library entry C D cc-pVDZ-F12 selected for orbital group 1 Library entry H S cc-pVDZ-F12 selected for orbital group 2 Library entry H P cc-pVDZ-F12 selected for orbital group 2 Library entry O S cc-pVDZ-F12 selected for orbital group 11 Library entry O P cc-pVDZ-F12 selected for orbital group 11 Library entry O D cc-pVDZ-F12 selected for orbital group 11 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 3.557325487 -3.039806476 0.605219755 2 H 1.00 2.763355659 -4.915381461 0.899995301 3 H 1.00 5.261742471 -3.210341206 -0.534659356 4 H 1.00 4.047764820 -2.242178094 2.438161630 5 C 6.00 1.636461578 -1.368156085 -0.734080681 6 H 1.00 1.114675230 -2.196019860 -2.554810254 7 C 6.00 -0.728478146 -1.031572982 0.814971741 8 H 1.00 0.335425196 3.339804253 -1.347025600 9 C 6.00 -3.219056547 -2.065261633 0.009590611 10 H 1.00 -4.319590572 -2.539811256 1.686603028 11 H 1.00 -2.919433387 -3.806802425 -1.055714276 12 C 6.00 -4.697320259 -0.171537672 -1.622917690 13 H 1.00 -3.637203212 0.316416177 -3.319447812 14 H 1.00 -6.508099549 -0.972597451 -2.188513413 15 H 1.00 -5.056544371 1.560038043 -0.568685999 16 O 8.00 2.919421587 0.948221825 -1.186529042 17 O 8.00 1.321873402 2.523794450 -2.662632328 18 H 1.00 1.385005933 3.325177003 2.834900650 19 O 8.00 -0.647325889 0.334324090 2.900855397 20 O 8.00 -0.360988948 3.090431772 2.368842881 Bond lengths in Bohr (Angstrom) 1-2 2.057926684 1-3 2.057533411 1-4 2.058255983 1-5 2.877126839 5-6 2.067045138 ( 1.089007899) ( 1.088799788) ( 1.089182157) ( 1.522509951) ( 1.093833177) 5- 7 2.847067173 5-16 2.686317652 7- 9 2.814272866 7-19 2.494628455 8-17 1.835694180 ( 1.506603061) ( 1.421538077) ( 1.489249060) ( 1.320100523) ( 0.971407523) 9-10 2.061247955 9-11 2.063398379 9-12 2.904571808 12-13 2.059165260 12-14 2.059251546 ( 1.090765440) ( 1.091903395) ( 1.537033203) ( 1.089663325) ( 1.089708986) 12-15 2.058834835 16-17 2.685790426 18-20 1.822309879 19-20 2.821552005 ( 1.089488472) ( 1.421259082) ( 0.964324856) ( 1.493101015) Bond angles 1- 5- 6 110.23434338 1- 5- 7 111.71502931 1- 5-16 105.10260713 2- 1- 3 108.86946962 2-1-4 108.51539758 2-1-5 109.79333432 3-1-4 109.15294499 3-1-5 110.07934280 4- 1- 5 110.39355023 5- 7- 9 122.41098247 5- 7-19 119.51468400 5-16-17 108.32067669 6- 5- 7 108.47653424 6- 5-16 108.51501675 7- 5-16 112.73148936 7- 9-10 108.91933086 7- 9-11 109.22335239 7- 9-12 111.82525965 7-19-20 112.36329855 8-17-16 100.74990859 9- 7-19 117.98155239 9-12-13 110.82689658 9-12-14 110.38230435 9-12-15 110.44743719 10- 9-11 107.65364509 10- 9-12 109.61178742 11- 9-12 109.51216650 13-12-14 108.57822195 13-12-15 108.20410274 14-12-15 108.32374595 18-20-19 100.06929306 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 490 NUMBER OF SYMMETRY AOS: 472 NUMBER OF CONTRACTIONS: 369 ( 369A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 47 ( 47A ) NUCLEAR REPULSION ENERGY 516.29046648 Eigenvalues of metric 1 0.370E-04 0.819E-04 0.119E-03 0.204E-03 0.235E-03 0.288E-03 0.336E-03 0.369E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 9214.886 MB (compressed) written to integral file ( 45.5%) Node minimum: 1295.516 MB, node maximum: 1348.207 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 332889396. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 11 SEGMENT LENGTH: 31995432 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 2533941027. AND WROTE 298478984. INTEGRALS IN 859 RECORDS. CPU TIME: 44.13 SEC, REAL TIME: 60.76 SEC SORT2 READ 2081454124. AND WROTE 2330089245. INTEGRALS IN 34615 RECORDS. CPU TIME: 6.28 SEC, REAL TIME: 8.99 SEC Node minimum: 332840636. Node maximum: 332899149. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 12.89 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 7 2.21 700 1000 520 2100 1001 2101 1002 GEOM BASIS MCVARS RHF BASIS RHF BASIS PROGRAMS * TOTAL INT RHF INT RHF INT CPU TIMES * 72.16 63.80 2.80 4.93 0.13 0.37 REAL TIME * 95.31 SEC DISK USED * 34.14 GB SF USED * 0.13 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 37+ 36- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.46E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 369 Previous basis size: 181 Previous occupation: 37 Previous closed-shells: 36 Previous core-orbitals: 9 Present occupation: 37 Present closed-shells: 36 Present core-orbitals: 9 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999998 < 2.1| 2.1> = 0.999998 < 3.1| 3.1> = 0.999998 < 4.1| 4.1> = 0.999998 < 5.1| 5.1> = 0.999999 < 6.1| 6.1> = 0.999999 < 7.1| 7.1> = 0.999999 < 8.1| 8.1> = 0.999999 < 9.1| 9.1> = 0.999999 <10.1|10.1> = 0.999961 <11.1|11.1> = 0.999959 <12.1|12.1> = 0.999946 <13.1|13.1> = 0.999950 <14.1|14.1> = 0.999943 <15.1|15.1> = 0.999946 <16.1|16.1> = 0.999943 <17.1|17.1> = 0.999948 <18.1|18.1> = 0.999915 <19.1|19.1> = 0.999901 <20.1|20.1> = 0.999904 <21.1|21.1> = 0.999898 <22.1|22.1> = 0.999895 <23.1|23.1> = 0.999895 <24.1|24.1> = 0.999901 <25.1|25.1> = 0.999910 <26.1|26.1> = 0.999910 <27.1|27.1> = 0.999919 <28.1|28.1> = 0.999894 <29.1|29.1> = 0.999898 <30.1|30.1> = 0.999882 <31.1|31.1> = 0.999887 <32.1|32.1> = 0.999854 <33.1|33.1> = 0.999904 <34.1|34.1> = 0.999857 <35.1|35.1> = 0.999839 <36.1|36.1> = 0.999838 <37.1|37.1> = 0.999856 Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -495.04567641 1384.445764 -0.15855 -0.60724 0.25280 0 start 2 0.000D+00 0.303D-02 -495.09650533 1385.030065 -0.16087 -0.61192 0.25149 1 diag,B 3 0.857D-02 0.475D-03 -495.09975193 1384.612835 -0.16327 -0.62743 0.24981 2 diag,B 4 0.238D-02 0.105D-03 -495.10009452 1384.586380 -0.16863 -0.65251 0.24822 3 diag,B 5 0.655D-03 0.329D-04 -495.10013332 1384.511893 -0.17013 -0.66024 0.24849 4 diag,B 6 0.182D-03 0.119D-04 -495.10013832 1384.512767 -0.17137 -0.66539 0.24843 5 diag,B 7 0.692D-04 0.438D-05 -495.10013898 1384.513397 -0.17129 -0.66656 0.24893 6 diag,B 8 0.225D-04 0.203D-05 -495.10013917 1384.513392 -0.17135 -0.66719 0.24912 7 orth 9 0.101D-04 0.816D-06 -495.10013921 1384.513741 -0.17129 -0.66739 0.24924 8 diag,B 10 0.351D-05 0.418D-06 -495.10013922 1384.513701 -0.17129 -0.66742 0.24926 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -495.100139220214 Nuclear energy 516.29046648 One-electron energy -1703.64745637 Two-electron energy 692.25685067 Virial quotient -1.00100556 !RHF STATE 1.1 Dipole moment -0.17129158 -0.66742197 0.24925577 Dipole moment /Debye -0.43535125 -1.69630634 0.63350348 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.650153 -20.643450 -20.622643 -20.615306 -11.299725 -11.285954 -11.238123 -11.229255 -11.220916 -1.500365 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.481298 -1.284475 -1.226017 -1.066575 -1.020404 -0.918687 -0.858660 -0.789796 -0.733951 -0.731822 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.696842 -0.655222 -0.639922 -0.632043 -0.619945 -0.608049 -0.555125 -0.549693 -0.541144 -0.535352 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.524860 -0.508348 -0.498724 -0.492239 -0.475124 -0.440804 -0.351713 0.045630 0.052831 HOMO 37.1 -0.351713 = -9.5706eV LUMO 38.1 0.045630 = 1.2417eV LUMO-HOMO 0.397342 = 10.8122eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 12.89 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 8 6.07 700 1000 520 2100 1001 2101 1002 2102 GEOM BASIS MCVARS RHF BASIS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT RHF INT CPU TIMES * 124.23 52.06 63.80 2.80 4.93 0.13 0.37 REAL TIME * 151.83 SEC DISK USED * 34.29 GB SF USED * 0.55 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * CCSD (Restricted open-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Density fitting integral evaluation by F.R. Manby, 2003,2007, G. Knizia, 2010 Basis set CC-PVDZ/JKFIT generated. Number of basis functions: 883 Basis set CC-PVDZ-F12/OPTRI generated. Number of basis functions: 836 Basis set AUG-CC-PVDZ/MP2FIT generated. Number of basis functions: 901 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.46D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 9 ( 9 ) Number of closed-shell orbitals: 27 ( 27 ) Number of active orbitals: 1 ( 1 ) Number of external orbitals: 332 ( 332 ) Memory could be reduced to 1732.38 Mwords without degradation in triples Number of N-1 electron functions: 55 Number of N-2 electron functions: 1485 Number of singly external CSFs: 18315 Number of doubly external CSFs: 124129746 Total number of CSFs: 124148061 Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Integral transformation finished. Total CPU: 336.42 sec, npass= 1 Memory used: 821.42 MW Geminal basis: OPTFULL GEM_TYPE=SLATER BETA=0.9 NGEM=6 Optimizing Gaussian exponents for each gem_beta Geminal optimization for beta= 0.9000 Weight function: m=0, omega= 1.3652 Augmented Hessian optimization of geminal fit. Trust ratio= 0.40000 Convergence reached after 14 iterations. Final gradient= 1.49D-16, Step= 2.12D-07, Delta= 1.32D-09 Alpha: 0.16713 0.72638 2.57315 8.59263 32.33955 179.26007 Coeff: 0.29008 0.30523 0.17630 0.10448 0.06448 0.03994 WFN_F12=FIX,EG DECOUPLE_EXPL=F HYBRID=0 NOX=F SEMIINT_F12=T CORE_SINGLES=F AO(A)-basis ORBITAL loaded. Number of functions: 369 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 836 DF-basis CC-PVDZ/JKFIT loaded. Number of functions: 883 Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 THRSW= 1.00D-05 THROV= 1.00D-12 THRF12= 1.00D-08 CPU time for one-electron matrices 13.73 sec Construction of ABS: Pseudo-inverse stability 4.20E-10 Smallest eigenvalue of S 2.29E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.51E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 2.29E-05 (threshold= 2.29E-05, 0 functions deleted, 836 kept) Construction of CABS: Pseudo-inverse stability 4.76E-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, 836 kept) CPU time for basis constructions 1.68 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 2.55 sec TOTAL ALPHA BETA Singles Contributions MO -0.003587893 -0.001818107 -0.001769787 Singles Contributions CABS -0.021852434 -0.011005031 -0.010847403 Pure DF-RHF relaxation -0.021758691 CPU time for singles 6.90 sec AO(A)-basis ORBITAL loaded. Number of functions: 369 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 836 DF-basis AUG-CC-PVDZ/MP2FIT loaded. Number of functions: 901 Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 THRSW= 1.00D-05 THROV= 1.00D-12 THRF12= 1.00D-08 CPU time for transformed integrals 298.95 sec CPU time for F12 matrices 269.95 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 1.48652124 -2.01544312 -497.13734103 -2.0372E+00 4.84E-01 17.99 1 1 1 0 0 2 1.48619526 -2.01481905 -497.13671696 6.2407E-04 1.63E-04 72.21 0 0 0 1 1 3 1.48652858 -2.01517000 -497.13706791 -3.5095E-04 1.02E-06 145.59 0 0 0 2 2 4 1.48653335 -2.01517183 -497.13706974 -1.8273E-06 6.44E-09 228.18 0 0 0 3 3 5 1.48653411 -2.01517184 -497.13706975 -1.1359E-08 5.02E-11 333.82 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.48965003 -2.02530575 -497.14720366 -1.0134E-02 4.58E-04 417.71 1 1 1 1 1 7 1.48964618 -2.02530541 -497.14720332 3.4247E-07 1.72E-08 499.71 1 1 1 2 2 8 1.48964653 -2.02530554 -497.14720345 -1.3300E-07 3.67E-11 614.61 1 1 1 3 3 CPU time for iterative RMP2-F12 614.61 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.349566386 -0.304743981 -0.023567443 -0.021254963 RMP2-F12/3*C(FIX) -0.339432686 -0.297580388 -0.022007285 -0.019845014 RMP2-F12/3*C(DX) -0.344116913 -0.302131339 -0.022081368 -0.019904206 RMP2-F12/3*C(FIX,DX) -0.379710739 -0.336322369 -0.022740470 -0.020647900 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.672151261 -1.248210761 -0.219486844 -0.204453655 RMP2-F12/3C(FIX) -2.021717647 -1.552954742 -0.243054287 -0.225708618 RMP2-F12/3*C(FIX) -2.011583947 -1.545791149 -0.241494129 -0.224298670 RMP2-F12/3*C(DX) -2.016268174 -1.550342101 -0.241568212 -0.224357862 RMP2-F12/3*C(FIX,DX) -2.051862000 -1.584533130 -0.242227314 -0.225101555 Reference energy -495.100139220218 CABS relaxation correction to RHF -0.021758691451 New reference energy -495.121897911669 RMP2-F12 singles (MO) energy -0.003587893395 RMP2-F12 pair energy -2.021717647093 RMP2-F12 correlation energy -2.025305540487 RMP2-F12/3C(FIX) energy -497.147203452157 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.48118894 -1.67001640 -496.77015562 -1.67001640 -0.00544292 0.23D-04 0.20D-02 1 1 1700.89 2 1.48596512 -1.67585167 -496.77599089 -0.00583527 -0.00000745 0.61D-06 0.33D-05 2 2 1813.23 3 1.48608749 -1.67593261 -496.77607183 -0.00008094 -0.00000004 0.16D-07 0.12D-07 3 3 1925.80 4 1.48608912 -1.67593259 -496.77607181 0.00000002 0.00000000 0.27D-09 0.59D-10 4 4 2036.75 Norm of t1 vector: 0.04193477 S-energy: -0.00296588 T1 diagnostic: 0.00036251 Norm of t2 vector: 0.69593865 P-energy: -1.67296672 Alpha-Beta: -1.24981703 Alpha-Alpha: -0.21915296 Beta-Beta: -0.20399672 Spin contamination 0.00000000 Reference energy -495.121897911668 RHF-RMP2 correlation energy -1.675932590663 !RHF-RMP2 energy -496.797830502331 (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 1.47600633 -1.64114350 -496.74128272 -1.64114350 -0.04719118 0.87D-02 0.82D-02 1 1 4325.89 2 1.51479410 -1.68252052 -496.78265974 -0.04137702 -0.00427593 0.51D-03 0.13D-02 2 2 7434.56 3 1.53340964 -1.69210375 -496.79224297 -0.00958323 -0.00056926 0.34D-03 0.98D-04 3 3 9096.25 4 1.54291136 -1.69555240 -496.79569162 -0.00344865 -0.00013565 0.92D-04 0.25D-04 4 4 11178.34 5 1.54790738 -1.69616159 -496.79630081 -0.00060918 -0.00005175 0.48D-04 0.61D-05 5 5 12547.31 6 1.55220580 -1.69654995 -496.79668917 -0.00038836 -0.00001448 0.11D-04 0.25D-05 6 6 14811.03 7 1.55493065 -1.69674429 -496.79688351 -0.00019434 -0.00000339 0.21D-05 0.67D-06 6 2 17999.94 8 1.55577507 -1.69681225 -496.79695147 -0.00006796 -0.00000068 0.46D-06 0.12D-06 6 1 19746.81 9 1.55611498 -1.69683723 -496.79697645 -0.00002498 -0.00000016 0.11D-06 0.28D-07 6 3 22082.33 10 1.55607788 -1.69682265 -496.79696187 0.00001458 -0.00000004 0.25D-07 0.70D-08 6 5 24106.76 11 1.55613329 -1.69682237 -496.79696159 0.00000029 -0.00000001 0.49D-08 0.15D-08 6 4 26718.41 Norm of t1 vector: 0.18677862 S-energy: -0.00387736 T1 diagnostic: 0.01681077 D1 diagnostic: 0.07389842 Norm of t2 vector: 0.72197440 P-energy: -1.69294500 Alpha-Beta: -1.31302529 Alpha-Alpha: -0.19739124 Beta-Beta: -0.18252848 Spin contamination 0.00000000 RESULTS ======= Reference energy -495.100139220217 CABS relaxation correction to RHF -0.021758691451 New reference energy -495.121897911668 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.003877361131 RCCSD-F12a pair energy -2.031111827227 RCCSD-F12a correlation energy -2.034989188358 Triples (T) contribution -0.070045811346 Total correlation energy -2.105034999704 RHF-RCCSD-F12a energy -497.156887100027 RHF-RCCSD[T]-F12a energy -497.229875603232 RHF-RCCSD-T-F12a energy -497.225857975454 !RHF-RCCSD(T)-F12a energy -497.226932911373 Program statistics: Available memory in ccsd: 1949993348 Min. memory needed in ccsd: 340246679 Max. memory used in ccsd: 501122984 Max. memory used in cckext: 413057100 (11 integral passes) Max. memory used in cckint: 821420023 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 12.91 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 960(1) T V H0 H01 AOSYM SMH MOLCAS OPER ABASIS 2 9 7.71 700 1000 520 2100 1001 2101 1002 2102 7360 GEOM BASIS MCVARS RHF BASIS RHF BASIS RHF F12ABS PROGRAMS * TOTAL F12A RHF INT RHF INT RHF INT CPU TIMES * 59938.81 59814.57 52.06 63.80 2.80 4.93 0.13 0.37 REAL TIME * 72911.47 SEC DISK USED * 144.84 GB SF USED * 109.17 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -497.22693291 -495.10013922 -494.96373027 -488.65293789 ********************************************************************************************************************************** Variable memory released