Primary working directories : /scratch/8108840 Secondary working directories : /scratch/8108840 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/23-hp/rs/irc-14/avtz/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/23-hp/rs/irc-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 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 -0.2330812659 0.9291107243 1.8356496633 H -1.1069709843 0.4311566474 2.270820145 H 0.6491571735 0.5119041993 2.3188369616 H -0.2996405667 1.9902458695 2.0716021704 C -0.1855997095 0.7220066963 0.3629126744 H -1.6242565012 -2.3520320332 -0.5870035754 C 0.4171891886 -0.4956341844 -0.2584130641 H 0.2032447928 -0.481753469 -1.3301605845 C 1.9225414527 -0.6216850424 -0.0361454069 H 2.2483452215 -1.5651434082 -0.4761970002 H 2.1232922001 -0.6873716531 1.0343005446 C 2.6900428133 0.5413140705 -0.6502596562 H 2.400895872 1.489677478 -0.1969313918 H 3.76137555 0.4104963107 -0.5055212898 H 2.5010810865 0.6159215724 -1.7217161654 O -0.8725062556 1.5744368617 -0.3843730922 O -1.8882508528 0.9078719758 -1.251970822 H -2.1916330942 0.188009805 -0.6787316649 O -0.120738058 -1.6977152988 0.3193425891 O -1.5328550629 -1.7123861219 0.1268039651 } basis=sto-3g rhf basis=vdz rhf basis=vdz-f12 rhf rccsd(t)-f12a,gem_beta=0.9 Variables initialized (766), CPU time= 0.00 sec Commands initialized (545), CPU time= 0.01 sec, 513 directives. Default parameters read. Elapsed time= 0.54 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: 15-Nov-17 TIME: 11:15:57 ********************************************************************************************************************************** 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 -0.440459759 1.755764815 3.468875137 2 H 1.00 -2.091871996 0.814767983 4.291228168 3 H 1.00 1.226729274 0.967358742 4.381966801 4 H 1.00 -0.566238609 3.761019628 3.914760755 5 C 6.00 -0.350732621 1.364394921 0.685805564 6 H 1.00 -3.069399954 -4.444696395 -1.109275996 7 C 6.00 0.788373311 -0.936612870 -0.488329920 8 H 1.00 0.384076996 -0.910382119 -2.513639216 9 C 6.00 3.633076822 -1.174814470 -0.068304920 10 H 1.00 4.248756718 -2.957692398 -0.899881915 11 H 1.00 4.012440755 -1.298944175 1.954544767 12 C 6.00 5.083444199 1.022935344 -1.228812665 13 H 1.00 4.537035668 2.815082458 -0.372146397 14 H 1.00 7.107969667 0.775725605 -0.955296791 15 H 1.00 4.726358286 1.163923090 -3.253572029 16 O 8.00 -1.648797871 2.975254480 -0.726359877 17 O 8.00 -3.568276979 1.715629397 -2.365881978 18 H 1.00 -4.141586329 0.355287041 -1.282616963 19 O 8.00 -0.228161863 -3.208216964 0.603470035 20 O 8.00 -2.896676268 -3.235940802 0.239624766 Bond lengths in Bohr (Angstrom) 1-2 2.070966422 1-3 2.057872638 1-4 2.058077056 1-5 2.811885061 5-7 2.823259342 ( 1.095908231) ( 1.088979299) ( 1.089087472) ( 1.487985489) ( 1.494004499) 5-16 2.504806009 6-20 1.819466082 7- 8 2.065434895 7- 9 2.885394092 7-19 2.717637957 ( 1.325486253) ( 0.962819983) ( 1.092981073) ( 1.526884792) ( 1.438112069) 9-10 2.061367444 9-11 2.061854998 9-12 2.877576758 12-13 2.060153065 12-14 2.057820925 ( 1.090828671) ( 1.091086673) ( 1.522748038) ( 1.090186049) ( 1.088951934) 12-15 2.060834388 16-17 2.821185587 17-18 1.831031956 19-20 2.693347568 ( 1.090546590) ( 1.492907115) ( 0.968940380) ( 1.425258149) Bond angles 1- 5- 7 122.54283656 1- 5-16 116.86936261 2- 1- 3 107.20282718 2- 1- 4 107.93577657 2-1-5 110.80697872 3-1-4 109.06657054 3-1-5 111.09920526 4-1-5 110.60929140 5- 7- 8 108.57055865 5- 7- 9 113.86142745 5- 7-19 111.30029007 5-16-17 113.14714435 6-20-19 101.59814922 7- 5-16 119.91866088 7- 9-10 107.88698897 7- 9-11 109.21915975 7- 9-12 112.03407779 7-19-20 108.96158901 8- 7- 9 109.68040624 8- 7-19 109.35003178 9- 7-19 103.96263801 9-12-13 111.28533730 9-12-14 110.51877124 9-12-15 111.17087894 10- 9-11 106.78346441 10- 9-12 110.32444026 11- 9-12 110.42053371 13-12-14 108.06947003 13-12-15 107.64255675 14-12-15 108.01561191 16-17-18 101.59134206 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 509.43516678 Eigenvalues of metric 1 0.201E+00 0.213E+00 0.231E+00 0.261E+00 0.305E+00 0.330E+00 0.350E+00 0.355E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 7.340 MB (compressed) written to integral file ( 72.7%) Node minimum: 1.049 MB, node maximum: 1.049 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 1405100. AND WROTE 161789. INTEGRALS IN 1 RECORDS. CPU TIME: 0.06 SEC, REAL TIME: 0.09 SEC SORT2 READ 1146588. AND WROTE 1274406. INTEGRALS IN 28 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.02 SEC Node minimum: 181374. Node maximum: 182742. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 7.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER PROGRAMS * TOTAL INT CPU TIMES * 0.49 0.38 REAL TIME * 1.70 SEC DISK USED * 33.78 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 37+ 36- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.46E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 37 Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -488.53388428 1380.230271 0.68834 -1.07989 0.30929 0 start 2 0.000D+00 0.813D-02 -488.63012266 1376.686733 0.24602 -0.75918 -0.09807 1 diag,B 3 0.135D-01 0.258D-02 -488.64433145 1375.243417 0.24441 -0.68433 -0.05499 2 diag,B 4 0.455D-02 0.964D-03 -488.64817600 1374.899720 0.25244 -0.65661 -0.05050 3 diag,B 5 0.234D-02 0.430D-03 -488.64950357 1374.903879 0.27305 -0.65780 -0.04012 4 diag,B 6 0.138D-02 0.206D-03 -488.64985056 1374.909667 0.28818 -0.66242 -0.02788 5 diag,B 7 0.838D-03 0.798D-04 -488.64989392 1374.905225 0.29124 -0.66438 -0.02295 6 fixocc 8 0.303D-03 0.311D-04 -488.64990031 1374.908420 0.29158 -0.66491 -0.02182 7 diag,B 9 0.140D-03 0.124D-04 -488.64990115 1374.909050 0.29102 -0.66520 -0.02191 8 diag,B 10 0.522D-04 0.568D-05 -488.64990133 1374.908773 0.29080 -0.66523 -0.02190 9 orth 11 0.307D-04 0.153D-05 -488.64990134 1374.908721 0.29073 -0.66520 -0.02193 9 diag,B 12 0.613D-05 0.615D-06 -488.64990134 1374.908762 0.29074 -0.66518 -0.02192 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -488.649901340158 Nuclear energy 509.43516678 One-electron energy -1685.53944935 Two-electron energy 687.45438123 Virial quotient -1.00875906 !RHF STATE 1.1 Dipole moment 0.29074146 -0.66517685 -0.02191672 Dipole moment /Debye 0.73894267 -1.69060017 -0.05570310 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.327315 -20.324757 -20.323862 -20.316249 -11.114784 -11.062616 -11.062279 -11.050855 -11.046508 -1.419077 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.394856 -1.184366 -1.158227 -1.020891 -0.960098 -0.888043 -0.810724 -0.709523 -0.652878 -0.621878 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.599261 -0.582727 -0.575544 -0.546499 -0.542742 -0.527688 -0.503923 -0.498218 -0.479637 -0.467650 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.450860 -0.433224 -0.424451 -0.391732 -0.367917 -0.331891 -0.283209 0.401510 0.447180 HOMO 37.1 -0.283209 = -7.7065eV LUMO 38.1 0.401510 = 10.9256eV LUMO-HOMO 0.684719 = 18.6322eV ********************************************************************************************************************************** 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 0.14 0.38 REAL TIME * 2.09 SEC DISK USED * 98.18 MB SF USED * 0.01 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING BASIS = VDZ Recomputing integrals since basis changed Using spherical harmonics Library entry C S cc-pVDZ selected for orbital group 1 Library entry C P cc-pVDZ selected for orbital group 1 Library entry C D cc-pVDZ selected for orbital group 1 Library entry H S cc-pVDZ selected for orbital group 2 Library entry H P cc-pVDZ selected for orbital group 2 Library entry O S cc-pVDZ selected for orbital group 11 Library entry O P cc-pVDZ selected for orbital group 11 Library entry O D cc-pVDZ selected for orbital group 11 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 -0.440459759 1.755764815 3.468875137 2 H 1.00 -2.091871996 0.814767983 4.291228168 3 H 1.00 1.226729274 0.967358742 4.381966801 4 H 1.00 -0.566238609 3.761019628 3.914760755 5 C 6.00 -0.350732621 1.364394921 0.685805564 6 H 1.00 -3.069399954 -4.444696395 -1.109275996 7 C 6.00 0.788373311 -0.936612870 -0.488329920 8 H 1.00 0.384076996 -0.910382119 -2.513639216 9 C 6.00 3.633076822 -1.174814470 -0.068304920 10 H 1.00 4.248756718 -2.957692398 -0.899881915 11 H 1.00 4.012440755 -1.298944175 1.954544767 12 C 6.00 5.083444199 1.022935344 -1.228812665 13 H 1.00 4.537035668 2.815082458 -0.372146397 14 H 1.00 7.107969667 0.775725605 -0.955296791 15 H 1.00 4.726358286 1.163923090 -3.253572029 16 O 8.00 -1.648797871 2.975254480 -0.726359877 17 O 8.00 -3.568276979 1.715629397 -2.365881978 18 H 1.00 -4.141586329 0.355287041 -1.282616963 19 O 8.00 -0.228161863 -3.208216964 0.603470035 20 O 8.00 -2.896676268 -3.235940802 0.239624766 Bond lengths in Bohr (Angstrom) 1-2 2.070966422 1-3 2.057872638 1-4 2.058077056 1-5 2.811885061 5-7 2.823259342 ( 1.095908231) ( 1.088979299) ( 1.089087472) ( 1.487985489) ( 1.494004499) 5-16 2.504806009 6-20 1.819466082 7- 8 2.065434895 7- 9 2.885394092 7-19 2.717637957 ( 1.325486253) ( 0.962819983) ( 1.092981073) ( 1.526884792) ( 1.438112069) 9-10 2.061367444 9-11 2.061854998 9-12 2.877576758 12-13 2.060153065 12-14 2.057820925 ( 1.090828671) ( 1.091086673) ( 1.522748038) ( 1.090186049) ( 1.088951934) 12-15 2.060834388 16-17 2.821185587 17-18 1.831031956 19-20 2.693347568 ( 1.090546590) ( 1.492907115) ( 0.968940380) ( 1.425258149) Bond angles 1- 5- 7 122.54283656 1- 5-16 116.86936261 2- 1- 3 107.20282718 2- 1- 4 107.93577657 2-1-5 110.80697872 3-1-4 109.06657054 3-1-5 111.09920526 4-1-5 110.60929140 5- 7- 8 108.57055865 5- 7- 9 113.86142745 5- 7-19 111.30029007 5-16-17 113.14714435 6-20-19 101.59814922 7- 5-16 119.91866088 7- 9-10 107.88698897 7- 9-11 109.21915975 7- 9-12 112.03407779 7-19-20 108.96158901 8- 7- 9 109.68040624 8- 7-19 109.35003178 9- 7-19 103.96263801 9-12-13 111.28533730 9-12-14 110.51877124 9-12-15 111.17087894 10- 9-11 106.78346441 10- 9-12 110.32444026 11- 9-12 110.42053371 13-12-14 108.06947003 13-12-15 107.64255675 14-12-15 108.01561191 16-17-18 101.59134206 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 509.43516678 Eigenvalues of metric 1 0.185E-02 0.302E-02 0.343E-02 0.528E-02 0.805E-02 0.963E-02 0.131E-01 0.141E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 472.121 MB (compressed) written to integral file ( 44.0%) Node minimum: 63.963 MB, node maximum: 71.565 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 134222443. AND WROTE 16886436. INTEGRALS IN 49 RECORDS. CPU TIME: 2.53 SEC, REAL TIME: 3.67 SEC SORT2 READ 118400954. AND WROTE 135655156. INTEGRALS IN 1911 RECORDS. CPU TIME: 0.29 SEC, REAL TIME: 0.70 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 * 5.53 4.90 0.14 0.38 REAL TIME * 8.88 SEC DISK USED * 1.94 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> = 0.999840 < 3.1| 3.1> = 0.999840 < 4.1| 4.1> = 0.999839 < 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> = 0.999670 <11.1|11.1> = 0.999692 <12.1|12.1> = 0.999663 <13.1|13.1> = 0.999616 <14.1|14.1> = 0.999815 <15.1|15.1> = 0.999814 <16.1|16.1> = 0.999697 <17.1|17.1> = 0.999670 <18.1|18.1> = 0.999054 <19.1|19.1> = 0.998307 <20.1|20.1> = 0.998351 <21.1|21.1> = 0.997636 <22.1|22.1> = 0.998405 <23.1|23.1> = 0.999190 <24.1|24.1> = 0.998367 <25.1|25.1> = 0.998738 <26.1|26.1> = 0.998333 <27.1|27.1> = 0.997708 <28.1|28.1> = 0.998575 <29.1|29.1> = 0.997866 <30.1|30.1> = 0.998690 <31.1|31.1> = 0.998029 <32.1|32.1> = 0.997024 <33.1|33.1> = 0.997500 <34.1|34.1> = 0.996042 <35.1|35.1> = 0.995908 <36.1|36.1> = 0.996151 <37.1|37.1> = 0.998146 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 -494.29487293 1381.886343 0.31533 -0.62549 -0.03522 0 start 2 0.000D+00 0.128D-01 -494.88943658 1369.923518 0.30597 -0.52148 -0.01706 1 diag,B 3 0.213D-01 0.291D-02 -494.94485536 1371.348253 0.40320 -0.70275 0.01640 2 diag,B 4 0.661D-02 0.107D-02 -494.95530108 1370.780301 0.38748 -0.76666 0.00586 3 diag,B 5 0.252D-02 0.396D-03 -494.95750342 1370.833631 0.41330 -0.79338 0.01717 4 diag,B 6 0.108D-02 0.139D-03 -494.95781029 1370.897697 0.41627 -0.80543 0.01099 5 diag,B 7 0.453D-03 0.405D-04 -494.95783504 1370.888007 0.41947 -0.80350 0.01149 6 diag,B 8 0.109D-03 0.166D-04 -494.95784030 1370.892337 0.42083 -0.80278 0.01009 7 orth 9 0.477D-04 0.700D-05 -494.95784135 1370.894703 0.42142 -0.80187 0.00955 8 diag,B 10 0.188D-04 0.307D-05 -494.95784161 1370.893797 0.42169 -0.80157 0.00927 9 diag,B 11 0.956D-05 0.134D-05 -494.95784167 1370.893667 0.42175 -0.80141 0.00912 9 diag,B 12 0.444D-05 0.556D-06 -494.95784167 1370.893720 0.42173 -0.80143 0.00911 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -494.957841673018 Nuclear energy 509.43516678 One-electron energy -1689.83986841 Two-electron energy 685.44685995 Virial quotient -1.00038765 !RHF STATE 1.1 Dipole moment 0.42172747 -0.80143035 0.00911140 Dipole moment /Debye 1.07185411 -2.03689935 0.02315736 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.639893 -20.633417 -20.631209 -20.623364 -11.299845 -11.276662 -11.239728 -11.233190 -11.229346 -1.501339 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.473902 -1.262449 -1.240445 -1.069866 -1.008983 -0.937052 -0.854415 -0.779453 -0.742149 -0.704856 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.692615 -0.648076 -0.635931 -0.625944 -0.618863 -0.581064 -0.568786 -0.554005 -0.546066 -0.531388 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.518027 -0.501928 -0.497978 -0.489516 -0.479241 -0.434917 -0.334363 0.163814 0.181902 HOMO 37.1 -0.334363 = -9.0985eV LUMO 38.1 0.163814 = 4.4576eV LUMO-HOMO 0.498177 = 13.5561eV ********************************************************************************************************************************** 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 * 8.28 2.74 4.90 0.14 0.38 REAL TIME * 12.08 SEC DISK USED * 1.98 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 -0.440459759 1.755764815 3.468875137 2 H 1.00 -2.091871996 0.814767983 4.291228168 3 H 1.00 1.226729274 0.967358742 4.381966801 4 H 1.00 -0.566238609 3.761019628 3.914760755 5 C 6.00 -0.350732621 1.364394921 0.685805564 6 H 1.00 -3.069399954 -4.444696395 -1.109275996 7 C 6.00 0.788373311 -0.936612870 -0.488329920 8 H 1.00 0.384076996 -0.910382119 -2.513639216 9 C 6.00 3.633076822 -1.174814470 -0.068304920 10 H 1.00 4.248756718 -2.957692398 -0.899881915 11 H 1.00 4.012440755 -1.298944175 1.954544767 12 C 6.00 5.083444199 1.022935344 -1.228812665 13 H 1.00 4.537035668 2.815082458 -0.372146397 14 H 1.00 7.107969667 0.775725605 -0.955296791 15 H 1.00 4.726358286 1.163923090 -3.253572029 16 O 8.00 -1.648797871 2.975254480 -0.726359877 17 O 8.00 -3.568276979 1.715629397 -2.365881978 18 H 1.00 -4.141586329 0.355287041 -1.282616963 19 O 8.00 -0.228161863 -3.208216964 0.603470035 20 O 8.00 -2.896676268 -3.235940802 0.239624766 Bond lengths in Bohr (Angstrom) 1-2 2.070966422 1-3 2.057872638 1-4 2.058077056 1-5 2.811885061 5-7 2.823259342 ( 1.095908231) ( 1.088979299) ( 1.089087472) ( 1.487985489) ( 1.494004499) 5-16 2.504806009 6-20 1.819466082 7- 8 2.065434895 7- 9 2.885394092 7-19 2.717637957 ( 1.325486253) ( 0.962819983) ( 1.092981073) ( 1.526884792) ( 1.438112069) 9-10 2.061367444 9-11 2.061854998 9-12 2.877576758 12-13 2.060153065 12-14 2.057820925 ( 1.090828671) ( 1.091086673) ( 1.522748038) ( 1.090186049) ( 1.088951934) 12-15 2.060834388 16-17 2.821185587 17-18 1.831031956 19-20 2.693347568 ( 1.090546590) ( 1.492907115) ( 0.968940380) ( 1.425258149) Bond angles 1- 5- 7 122.54283656 1- 5-16 116.86936261 2- 1- 3 107.20282718 2- 1- 4 107.93577657 2-1-5 110.80697872 3-1-4 109.06657054 3-1-5 111.09920526 4-1-5 110.60929140 5- 7- 8 108.57055865 5- 7- 9 113.86142745 5- 7-19 111.30029007 5-16-17 113.14714435 6-20-19 101.59814922 7- 5-16 119.91866088 7- 9-10 107.88698897 7- 9-11 109.21915975 7- 9-12 112.03407779 7-19-20 108.96158901 8- 7- 9 109.68040624 8- 7-19 109.35003178 9- 7-19 103.96263801 9-12-13 111.28533730 9-12-14 110.51877124 9-12-15 111.17087894 10- 9-11 106.78346441 10- 9-12 110.32444026 11- 9-12 110.42053371 13-12-14 108.06947003 13-12-15 107.64255675 14-12-15 108.01561191 16-17-18 101.59134206 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 509.43516678 Eigenvalues of metric 1 0.430E-04 0.727E-04 0.121E-03 0.180E-03 0.219E-03 0.276E-03 0.330E-03 0.358E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 9016.967 MB (compressed) written to integral file ( 44.5%) Node minimum: 1238.893 MB, node maximum: 1339.032 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 2533873275. AND WROTE 294020758. INTEGRALS IN 847 RECORDS. CPU TIME: 45.14 SEC, REAL TIME: 67.38 SEC SORT2 READ 2051830172. AND WROTE 2330089245. INTEGRALS IN 33082 RECORDS. CPU TIME: 5.42 SEC, REAL TIME: 11.41 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 * 72.54 64.25 2.74 4.90 0.14 0.38 REAL TIME * 106.09 SEC DISK USED * 33.62 GB SF USED * 0.13 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 37+ 36- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.46E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 369 Previous basis size: 181 Previous occupation: 37 Previous closed-shells: 36 Previous core-orbitals: 9 Present occupation: 37 Present closed-shells: 36 Present core-orbitals: 9 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999998 < 2.1| 2.1> = 0.999998 < 3.1| 3.1> = 0.999998 < 4.1| 4.1> = 0.999998 < 5.1| 5.1> = 0.999999 < 6.1| 6.1> = 0.999999 < 7.1| 7.1> = 0.999999 < 8.1| 8.1> = 0.999999 < 9.1| 9.1> = 0.999999 <10.1|10.1> = 0.999960 <11.1|11.1> = 0.999958 <12.1|12.1> = 0.999947 <13.1|13.1> = 0.999951 <14.1|14.1> = 0.999947 <15.1|15.1> = 0.999945 <16.1|16.1> = 0.999947 <17.1|17.1> = 0.999946 <18.1|18.1> = 0.999915 <19.1|19.1> = 0.999899 <20.1|20.1> = 0.999907 <21.1|21.1> = 0.999901 <22.1|22.1> = 0.999895 <23.1|23.1> = 0.999881 <24.1|24.1> = 0.999889 <25.1|25.1> = 0.999912 <26.1|26.1> = 0.999915 <27.1|27.1> = 0.999908 <28.1|28.1> = 0.999910 <29.1|29.1> = 0.999902 <30.1|30.1> = 0.999865 <31.1|31.1> = 0.999878 <32.1|32.1> = 0.999850 <33.1|33.1> = 0.999898 <34.1|34.1> = 0.999890 <35.1|35.1> = 0.999837 <36.1|36.1> = 0.999826 <37.1|37.1> = 0.999846 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 -495.03992300 1370.901816 0.42425 -0.79778 0.00932 0 start 2 0.000D+00 0.302D-02 -495.09144422 1371.410385 0.43723 -0.77364 0.02673 1 diag,B 3 0.861D-02 0.480D-03 -495.09490907 1371.005377 0.45142 -0.76954 0.03030 2 diag,B 4 0.229D-02 0.110D-03 -495.09530194 1370.950361 0.47137 -0.76790 0.03510 3 diag,B 5 0.630D-03 0.332D-04 -495.09534440 1370.879356 0.47972 -0.76776 0.03802 4 diag,B 6 0.186D-03 0.114D-04 -495.09534950 1370.881767 0.48434 -0.76768 0.03918 5 diag,B 7 0.748D-04 0.409D-05 -495.09535019 1370.881757 0.48590 -0.76756 0.03981 6 diag,B 8 0.243D-04 0.165D-05 -495.09535032 1370.882120 0.48648 -0.76753 0.03995 7 orth 9 0.693D-05 0.668D-06 -495.09535034 1370.882267 0.48665 -0.76749 0.04002 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -495.095350336652 Nuclear energy 509.43516678 One-electron energy -1689.97165048 Two-electron energy 685.44113336 Virial quotient -1.00106788 !RHF STATE 1.1 Dipole moment 0.48664922 -0.76749004 0.04002361 Dipole moment /Debye 1.23685793 -1.95063732 0.10172320 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.640981 -20.635988 -20.634384 -20.624623 -11.300264 -11.279212 -11.236247 -11.228012 -11.223216 -1.502349 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.475463 -1.264202 -1.241863 -1.070066 -1.009810 -0.937971 -0.855473 -0.782537 -0.746203 -0.708474 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.695836 -0.651000 -0.640162 -0.630884 -0.622024 -0.583956 -0.571110 -0.557728 -0.548837 -0.535707 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.520800 -0.505814 -0.500111 -0.492093 -0.483216 -0.438981 -0.338261 0.046964 0.054225 HOMO 37.1 -0.338261 = -9.2046eV LUMO 38.1 0.046964 = 1.2780eV LUMO-HOMO 0.385225 = 10.4825eV ********************************************************************************************************************************** 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 * 116.09 43.56 64.25 2.74 4.90 0.14 0.38 REAL TIME * 166.04 SEC DISK USED * 33.77 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: 364.24 sec, npass= 1 Memory used: 821.42 MW Geminal basis: OPTFULL GEM_TYPE=SLATER BETA=0.9 NGEM=6 Optimizing Gaussian exponents for each gem_beta Geminal optimization for beta= 0.9000 Weight function: m=0, omega= 1.3652 Augmented Hessian optimization of geminal fit. Trust ratio= 0.40000 Convergence reached after 14 iterations. Final gradient= 1.49D-16, Step= 2.12D-07, Delta= 1.32D-09 Alpha: 0.16713 0.72638 2.57315 8.59263 32.33955 179.26007 Coeff: 0.29008 0.30523 0.17630 0.10448 0.06448 0.03994 WFN_F12=FIX,EG DECOUPLE_EXPL=F HYBRID=0 NOX=F SEMIINT_F12=T CORE_SINGLES=F AO(A)-basis ORBITAL loaded. Number of functions: 369 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 836 DF-basis CC-PVDZ/JKFIT loaded. Number of functions: 883 Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 THRSW= 1.00D-05 THROV= 1.00D-12 THRF12= 1.00D-08 CPU time for one-electron matrices 15.91 sec Construction of ABS: Pseudo-inverse stability 4.09E-10 Smallest eigenvalue of S 1.57E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.04E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.57E-05 (threshold= 1.57E-05, 0 functions deleted, 836 kept) Construction of CABS: Pseudo-inverse stability 7.13E-10 Smallest eigenvalue of S 1.76E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.76E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.76E-06 (threshold= 1.76E-06, 0 functions deleted, 836 kept) CPU time for basis constructions 1.73 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 2.81 sec TOTAL ALPHA BETA Singles Contributions MO -0.003337882 -0.001689522 -0.001648360 Singles Contributions CABS -0.022124941 -0.011065778 -0.011059164 Pure DF-RHF relaxation -0.022026803 CPU time for singles 8.33 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 319.73 sec CPU time for F12 matrices 293.69 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 1.48690739 -2.01512950 -497.13250664 -2.0372E+00 4.84E-01 12.56 1 1 1 0 0 2 1.48655710 -2.01451355 -497.13189069 6.1595E-04 1.51E-04 72.64 0 0 0 1 1 3 1.48686683 -2.01484586 -497.13222300 -3.3231E-04 8.67E-07 149.01 0 0 0 2 2 4 1.48687079 -2.01484746 -497.13222460 -1.5988E-06 4.86E-09 242.30 0 0 0 3 3 5 1.48687139 -2.01484747 -497.13222461 -8.7618E-09 3.68E-11 333.06 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.48995464 -2.02490045 -497.14227759 -1.0053E-02 4.53E-04 396.42 1 1 1 1 1 7 1.48995095 -2.02489992 -497.14227706 5.2882E-07 1.67E-08 469.00 1 1 1 2 2 8 1.48995128 -2.02490011 -497.14227725 -1.9295E-07 3.53E-11 560.48 1 1 1 3 3 CPU time for iterative RMP2-F12 560.48 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.349148023 -0.304491913 -0.023465655 -0.021190456 RMP2-F12/3*C(FIX) -0.339095379 -0.297380265 -0.021922825 -0.019792288 RMP2-F12/3*C(DX) -0.343767670 -0.301916751 -0.021998096 -0.019852823 RMP2-F12/3*C(FIX,DX) -0.379173115 -0.335938176 -0.022648085 -0.020586854 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.672414207 -1.248667291 -0.218615230 -0.205131686 RMP2-F12/3C(FIX) -2.021562230 -1.553159204 -0.242080884 -0.226322142 RMP2-F12/3*C(FIX) -2.011509585 -1.546047557 -0.240538055 -0.224923974 RMP2-F12/3*C(DX) -2.016181876 -1.550584042 -0.240613326 -0.224984508 RMP2-F12/3*C(FIX,DX) -2.051587321 -1.584605467 -0.241263315 -0.225718540 Reference energy -495.095350336646 CABS relaxation correction to RHF -0.022026802735 New reference energy -495.117377139381 RMP2-F12 singles (MO) energy -0.003337881835 RMP2-F12 pair energy -2.021562230035 RMP2-F12 correlation energy -2.024900111870 RMP2-F12/3C(FIX) energy -497.142277251251 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.48159326 -1.67005088 -496.76540121 -1.67005088 -0.00543288 0.19D-04 0.20D-02 1 1 1733.91 2 1.48634291 -1.67587333 -496.77122367 -0.00582246 -0.00000689 0.45D-06 0.30D-05 2 2 1857.27 3 1.48645904 -1.67595116 -496.77130149 -0.00007782 -0.00000003 0.11D-07 0.10D-07 3 3 1965.95 4 1.48646036 -1.67595109 -496.77130143 0.00000007 0.00000000 0.20D-09 0.46D-10 4 4 2087.40 Norm of t1 vector: 0.03970164 S-energy: -0.00275759 T1 diagnostic: 0.00033557 Norm of t2 vector: 0.69633622 P-energy: -1.67319350 Alpha-Beta: -1.25023644 Alpha-Alpha: -0.21829154 Beta-Beta: -0.20466552 Spin contamination 0.00000000 Reference energy -495.117377139381 RHF-RMP2 correlation energy -1.675951090208 !RHF-RMP2 energy -496.793328229590 (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 1.47632218 -1.64107013 -496.73642047 -1.64107013 -0.04727573 0.88D-02 0.82D-02 1 1 4338.52 2 1.51520171 -1.68251485 -496.77786519 -0.04144472 -0.00431874 0.52D-03 0.13D-02 2 2 5820.19 3 1.53399290 -1.69213678 -496.78748712 -0.00962193 -0.00058901 0.36D-03 0.10D-03 3 3 7963.18 4 1.54359421 -1.69559107 -496.79094141 -0.00345429 -0.00014765 0.10D-03 0.27D-04 4 4 9283.34 5 1.54885978 -1.69625176 -496.79160209 -0.00066068 -0.00005972 0.56D-04 0.70D-05 5 5 10699.27 6 1.55356663 -1.69666260 -496.79201294 -0.00041084 -0.00001819 0.14D-04 0.31D-05 6 6 12727.36 7 1.55692112 -1.69689921 -496.79224955 -0.00023661 -0.00000471 0.31D-05 0.91D-06 6 2 14199.30 8 1.55812578 -1.69698718 -496.79233751 -0.00008796 -0.00000104 0.68D-06 0.20D-06 6 1 16005.55 9 1.55865147 -1.69702264 -496.79237298 -0.00003547 -0.00000026 0.16D-06 0.48D-07 6 3 18048.13 10 1.55863617 -1.69700647 -496.79235681 0.00001617 -0.00000006 0.35D-07 0.12D-07 6 5 19334.91 11 1.55872694 -1.69700678 -496.79235712 -0.00000031 -0.00000001 0.65D-08 0.25D-08 6 4 20749.69 Norm of t1 vector: 0.19092737 S-energy: -0.00354170 T1 diagnostic: 0.01734691 D1 diagnostic: 0.07170644 Norm of t2 vector: 0.72268505 P-energy: -1.69346509 Alpha-Beta: -1.31376095 Alpha-Alpha: -0.19644351 Beta-Beta: -0.18326063 Spin contamination 0.00000000 RESULTS ======= Reference energy -495.095350336646 CABS relaxation correction to RHF -0.022026802735 New reference energy -495.117377139381 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.003541698013 RCCSD-F12a pair energy -2.031288793847 RCCSD-F12a correlation energy -2.034830491859 Triples (T) contribution -0.070130875846 Total correlation energy -2.104961367706 RHF-RCCSD-F12a energy -497.152207631241 RHF-RCCSD[T]-F12a energy -497.225508674904 RHF-RCCSD-T-F12a energy -497.221236320754 !RHF-RCCSD(T)-F12a energy -497.222338507087 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 * 58189.65 58073.56 43.56 64.25 2.74 4.90 0.14 0.38 REAL TIME * 69579.66 SEC DISK USED * 144.33 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 -497.22233851 -495.09535034 -494.95784167 -488.64990134 ********************************************************************************************************************************** Variable memory released