Primary working directories : /scratch/8116305 Secondary working directories : /scratch/8116305 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/24-hp/rs/r/avtz/f12/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/24-hp/rs/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 id : kiku Nodes nprocs node146.cluster 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 H -2.4202927305 -2.2527138939 -0.4374810946 C -2.4811912932 -1.1693023916 -0.3315494451 H -2.5424529974 -0.7263099602 -1.324115095 H -3.3904128125 -0.92354326 0.2141378569 C -1.2673111159 -0.6432106693 0.414835157 H -1.2266450662 -1.0965681404 1.4099222085 C 0.0335579902 -0.9425604887 -0.3245923377 H 0.0331559827 -0.4477114731 -1.2966279362 H 0.0676260019 -2.0155582641 -0.5224474001 C 1.3088242217 -0.5862730939 0.4183988422 H 1.2569642002 -0.9191612498 1.4557528363 C 2.5613433103 -1.1116411961 -0.252957871 H 2.6226159615 -0.7440451397 -1.2764113091 H 2.5368271328 -2.2004098056 -0.2744660988 H 3.4515561055 -0.7964366786 0.2887198174 O -1.4072781914 0.7322659518 0.7521937531 O -1.5197854594 1.4974584289 -0.4411541305 H -0.6274213566 1.8628969169 -0.525558424 O 1.444812693 0.8641919211 0.5962071462 O 1.4056504232 1.5143754861 -0.5265594755 } 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= 0.02 sec, 513 directives. Default parameters read. Elapsed time= 0.20 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/node146.cluster(x86_64) 64 bit mpp version DATE: 16-Nov-17 TIME: 13:14:19 ********************************************************************************************************************************** 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 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 -4.573690419 -4.257012312 -0.826719456 2 C 6.00 -4.688772024 -2.209661285 -0.626537650 3 H 1.00 -4.804539867 -1.372526911 -2.502214896 4 H 1.00 -6.406951688 -1.745243832 0.404661904 5 C 6.00 -2.394870932 -1.215492010 0.783924836 6 H 1.00 -2.318023236 -2.072213470 2.664366841 7 C 6.00 0.063415411 -1.781181186 -0.613390623 8 H 1.00 0.062655727 -0.846052070 -2.450271694 9 H 1.00 0.127794623 -3.808853121 -0.987282504 10 C 6.00 2.473319333 -1.107895586 0.790659225 11 H 1.00 2.375318095 -1.736963033 2.750974176 12 C 6.00 4.840237385 -2.100697417 -0.478021099 13 H 1.00 4.956025915 -1.406041543 -2.412067805 14 H 1.00 4.793908524 -4.158171909 -0.518665759 15 H 1.00 6.522495767 -1.505047204 0.545601384 16 O 8.00 -2.659370372 1.383782104 1.421440191 17 O 8.00 -2.871978297 2.829786324 -0.833660488 18 H 1.00 -1.185654533 3.520364984 -0.993161487 19 O 8.00 2.730300301 1.633086056 1.126668224 20 O 8.00 2.656294336 2.861754929 -0.995053201 Bond lengths in Bohr (Angstrom) 1-2 2.060330740 2-3 2.057270348 2-4 2.056987470 2-5 2.870498074 5-6 2.067834461 ( 1.090280071) ( 1.088660581) ( 1.088510888) ( 1.519002159) ( 1.094250869) 5- 7 2.883689734 5-16 2.689351539 7- 8 2.061213019 7- 9 2.062860465 7-10 2.869199608 ( 1.525982885) ( 1.423143542) ( 1.090746953) ( 1.091618743) ( 1.518315041) 10-11 2.061107663 10-12 2.863128762 10-19 2.773431381 12-13 2.058273652 12-14 2.058397347 ( 1.090691201) ( 1.515102487) ( 1.467636677) ( 1.089191507) ( 1.089256963) 12-15 2.057327253 16-17 2.687305231 17-18 1.829214938 19-20 2.452917831 ( 1.088690694) ( 1.422060682) ( 0.967978856) ( 1.298028212) Bond angles 1-2-3 108.59707614 1-2-4 108.64580173 1-2-5 110.32002277 2-5-6 109.45357244 2- 5- 7 112.03703811 2- 5-16 111.87753496 3- 2- 4 108.55346914 3- 2- 5 110.61157557 4- 2- 5 110.05857745 5- 7- 8 110.02984610 5- 7- 9 107.89375205 5- 7-10 115.64943570 5-16-17 109.20318822 6- 5- 7 109.12868674 6- 5-16 100.86626300 7- 5-16 112.84909020 7-10-11 110.72392445 7-10-12 113.33762215 7-10-19 111.65557221 8- 7- 9 106.52469785 8- 7-10 109.26532677 9- 7-10 107.04596208 10-12-13 110.23331691 10-12-14 109.67848773 10-12-15 110.80037354 10-19-20 112.79593409 11-10-12 110.78827959 11-10-19 101.00034811 12-10-19 108.64971585 13-12-14 108.66626523 13-12-15 108.89332812 14-12-15 108.51935045 16-17-18 101.73465805 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 513.98533709 Eigenvalues of metric 1 0.202E+00 0.210E+00 0.225E+00 0.267E+00 0.283E+00 0.351E+00 0.352E+00 0.356E+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 ( 70.6%) 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 1403967. AND WROTE 165553. INTEGRALS IN 1 RECORDS. CPU TIME: 0.05 SEC, REAL TIME: 0.08 SEC SORT2 READ 1128484. 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 * 0.53 0.39 REAL TIME * 1.49 SEC DISK USED * 33.66 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 -488.60595661 1386.401950 0.83712 -2.45893 0.31768 0 start 2 0.000D+00 0.808D-02 -488.69779797 1384.829909 0.61617 -1.61688 -0.24315 1 diag,B 3 0.127D-01 0.273D-02 -488.71289375 1383.763791 0.55363 -1.35551 -0.19191 2 diag,B 4 0.440D-02 0.128D-02 -488.72067365 1383.337342 0.52297 -1.20467 -0.22772 3 diag,B 5 0.330D-02 0.849D-03 -488.72478612 1383.276716 0.52243 -1.16402 -0.24028 4 diag,B 6 0.231D-02 0.616D-03 -488.72854779 1383.177416 0.52196 -1.12794 -0.24943 5 diag,B 7 0.407D-02 0.149D-03 -488.72864247 1383.203202 0.51944 -1.12537 -0.26411 6 fixocc 8 0.417D-03 0.701D-04 -488.72866114 1383.188778 0.51880 -1.12392 -0.26109 7 diag,B 9 0.397D-03 0.223D-04 -488.72866273 1383.195622 0.51855 -1.12461 -0.26236 8 diag,B 10 0.105D-03 0.755D-05 -488.72866299 1383.193766 0.51840 -1.12449 -0.26194 9 orth 11 0.384D-04 0.453D-05 -488.72866316 1383.194192 0.51835 -1.12450 -0.26208 9 diag,B 12 0.163D-04 0.346D-05 -488.72866341 1383.194045 0.51835 -1.12445 -0.26206 9 diag,B 13 0.196D-04 0.313D-05 -488.72866398 1383.193998 0.51838 -1.12444 -0.26204 9 diag,B 14 0.548D-04 0.244D-05 -488.72866460 1383.193886 0.51842 -1.12442 -0.26202 9 diag,B 15 0.988D-04 0.128D-05 -488.72866471 1383.194009 0.51847 -1.12440 -0.26203 9 diag,B 16 0.466D-04 0.548D-06 -488.72866472 1383.194019 0.51851 -1.12439 -0.26204 9 diag,B 17 0.111D-04 0.254D-06 -488.72866472 1383.194027 0.51853 -1.12439 -0.26204 9 diag,B 18 0.320D-05 0.933D-07 -488.72866472 1383.194030 0.51853 -1.12439 -0.26204 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -488.728664717230 Nuclear energy 513.98533709 One-electron energy -1694.31101682 Two-electron energy 691.59701502 Virial quotient -1.00910842 !RHF STATE 1.1 Dipole moment 0.51853182 -1.12438521 -0.26203869 Dipole moment /Debye 1.31789010 -2.85771495 -0.66599230 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.356338 -20.342283 -20.307646 -20.300323 -11.122028 -11.111652 -11.066453 -11.060173 -11.045321 -1.469353 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.400553 -1.151053 -1.101767 -1.013597 -0.969134 -0.915384 -0.783456 -0.756035 -0.655012 -0.627379 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.618414 -0.598038 -0.572642 -0.553402 -0.534710 -0.532731 -0.513986 -0.502946 -0.497827 -0.485364 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.460278 -0.434791 -0.419865 -0.357903 -0.349971 -0.340449 -0.460471 0.470313 0.487878 HOMO 37.1 -0.460471 = -12.5301eV LUMO 38.1 0.470313 = 12.7979eV LUMO-HOMO 0.930784 = 25.3279eV ********************************************************************************************************************************** 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 * 0.71 0.18 0.39 REAL TIME * 2.48 SEC DISK USED * 98.06 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 -4.573690419 -4.257012312 -0.826719456 2 C 6.00 -4.688772024 -2.209661285 -0.626537650 3 H 1.00 -4.804539867 -1.372526911 -2.502214896 4 H 1.00 -6.406951688 -1.745243832 0.404661904 5 C 6.00 -2.394870932 -1.215492010 0.783924836 6 H 1.00 -2.318023236 -2.072213470 2.664366841 7 C 6.00 0.063415411 -1.781181186 -0.613390623 8 H 1.00 0.062655727 -0.846052070 -2.450271694 9 H 1.00 0.127794623 -3.808853121 -0.987282504 10 C 6.00 2.473319333 -1.107895586 0.790659225 11 H 1.00 2.375318095 -1.736963033 2.750974176 12 C 6.00 4.840237385 -2.100697417 -0.478021099 13 H 1.00 4.956025915 -1.406041543 -2.412067805 14 H 1.00 4.793908524 -4.158171909 -0.518665759 15 H 1.00 6.522495767 -1.505047204 0.545601384 16 O 8.00 -2.659370372 1.383782104 1.421440191 17 O 8.00 -2.871978297 2.829786324 -0.833660488 18 H 1.00 -1.185654533 3.520364984 -0.993161487 19 O 8.00 2.730300301 1.633086056 1.126668224 20 O 8.00 2.656294336 2.861754929 -0.995053201 Bond lengths in Bohr (Angstrom) 1-2 2.060330740 2-3 2.057270348 2-4 2.056987470 2-5 2.870498074 5-6 2.067834461 ( 1.090280071) ( 1.088660581) ( 1.088510888) ( 1.519002159) ( 1.094250869) 5- 7 2.883689734 5-16 2.689351539 7- 8 2.061213019 7- 9 2.062860465 7-10 2.869199608 ( 1.525982885) ( 1.423143542) ( 1.090746953) ( 1.091618743) ( 1.518315041) 10-11 2.061107663 10-12 2.863128762 10-19 2.773431381 12-13 2.058273652 12-14 2.058397347 ( 1.090691201) ( 1.515102487) ( 1.467636677) ( 1.089191507) ( 1.089256963) 12-15 2.057327253 16-17 2.687305231 17-18 1.829214938 19-20 2.452917831 ( 1.088690694) ( 1.422060682) ( 0.967978856) ( 1.298028212) Bond angles 1-2-3 108.59707614 1-2-4 108.64580173 1-2-5 110.32002277 2-5-6 109.45357244 2- 5- 7 112.03703811 2- 5-16 111.87753496 3- 2- 4 108.55346914 3- 2- 5 110.61157557 4- 2- 5 110.05857745 5- 7- 8 110.02984610 5- 7- 9 107.89375205 5- 7-10 115.64943570 5-16-17 109.20318822 6- 5- 7 109.12868674 6- 5-16 100.86626300 7- 5-16 112.84909020 7-10-11 110.72392445 7-10-12 113.33762215 7-10-19 111.65557221 8- 7- 9 106.52469785 8- 7-10 109.26532677 9- 7-10 107.04596208 10-12-13 110.23331691 10-12-14 109.67848773 10-12-15 110.80037354 10-19-20 112.79593409 11-10-12 110.78827959 11-10-19 101.00034811 12-10-19 108.64971585 13-12-14 108.66626523 13-12-15 108.89332812 14-12-15 108.51935045 16-17-18 101.73465805 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 513.98533709 Eigenvalues of metric 1 0.174E-02 0.296E-02 0.459E-02 0.525E-02 0.897E-02 0.111E-01 0.117E-01 0.134E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 466.616 MB (compressed) written to integral file ( 43.6%) Node minimum: 62.390 MB, node maximum: 71.041 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 133719115. AND WROTE 16808198. INTEGRALS IN 50 RECORDS. CPU TIME: 2.51 SEC, REAL TIME: 3.23 SEC SORT2 READ 117311028. AND WROTE 135655156. INTEGRALS IN 1694 RECORDS. CPU TIME: 0.29 SEC, REAL TIME: 0.50 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 * 5.50 4.78 0.18 0.39 REAL TIME * 8.91 SEC DISK USED * 1.93 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> = 0.999839 < 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> = 0.999531 <11.1|11.1> = 0.999659 <12.1|12.1> = 0.999673 <13.1|13.1> = 0.999594 <14.1|14.1> = 0.999689 <15.1|15.1> = 0.999736 <16.1|16.1> = 0.999808 <17.1|17.1> = 0.999484 <18.1|18.1> = 0.999480 <19.1|19.1> = 0.998346 <20.1|20.1> = 0.998773 <21.1|21.1> = 0.997943 <22.1|22.1> = 0.998219 <23.1|23.1> = 0.998065 <24.1|24.1> = 0.998157 <25.1|25.1> = 0.998728 <26.1|26.1> = 0.998785 <27.1|27.1> = 0.998602 <28.1|28.1> = 0.998048 <29.1|29.1> = 0.998213 <30.1|30.1> = 0.997944 <31.1|31.1> = 0.998287 <32.1|32.1> = 0.997677 <33.1|33.1> = 0.997610 <34.1|34.1> = 0.995841 <35.1|35.1> = 0.995969 <36.1|36.1> = 0.996347 <37.1|37.1> = 0.995252 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 -494.37723755 1390.322336 0.49249 -1.19534 -0.29422 0 start 2 0.000D+00 0.126D-01 -494.93419989 1378.887596 0.41718 -1.03489 -0.21713 1 diag,B 3 0.201D-01 0.276D-02 -494.98198808 1379.899336 0.55664 -1.32710 -0.23056 2 diag,B 4 0.609D-02 0.967D-03 -494.99094160 1379.263439 0.58953 -1.36680 -0.23943 3 diag,B 5 0.227D-02 0.375D-03 -494.99304737 1379.341121 0.61650 -1.43831 -0.24305 4 diag,B 6 0.103D-02 0.140D-03 -494.99344729 1379.343279 0.62514 -1.46934 -0.23818 5 diag,B 7 0.498D-03 0.512D-04 -494.99349866 1379.353501 0.62572 -1.47632 -0.24007 6 diag,B 8 0.112D-03 0.272D-04 -494.99353177 1379.356297 0.62583 -1.48202 -0.23701 7 orth 9 0.795D-04 0.184D-04 -494.99354831 1379.360200 0.62583 -1.48504 -0.23627 8 diag,B 10 0.571D-04 0.100D-04 -494.99355491 1379.357196 0.62613 -1.48658 -0.23539 9 diag,B 11 0.471D-04 0.372D-05 -494.99355561 1379.356442 0.62633 -1.48685 -0.23513 9 diag,B 12 0.164D-04 0.137D-05 -494.99355570 1379.356203 0.62641 -1.48684 -0.23508 9 diag,B 13 0.431D-05 0.896D-06 -494.99355581 1379.356091 0.62641 -1.48686 -0.23504 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -494.993555808193 Nuclear energy 513.98533709 One-electron energy -1698.65693840 Two-electron energy 689.67804550 Virial quotient -1.00024905 !RHF STATE 1.1 Dipole moment 0.62641387 -1.48685817 -0.23503681 Dipole moment /Debye 1.59208097 -3.77896898 -0.59736485 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.663442 -20.655703 -20.611668 -20.610716 -11.310032 -11.293808 -11.243895 -11.241671 -11.224452 -1.560780 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.479178 -1.224927 -1.181292 -1.072162 -1.018826 -0.954561 -0.838125 -0.808517 -0.729618 -0.713844 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.687752 -0.674591 -0.652737 -0.639432 -0.590712 -0.585280 -0.569478 -0.561806 -0.548938 -0.546695 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.518817 -0.502705 -0.489334 -0.470499 -0.459409 -0.436315 -0.557361 0.169489 0.195738 HOMO 37.1 -0.557361 = -15.1666eV LUMO 38.1 0.169489 = 4.6120eV LUMO-HOMO 0.726850 = 19.7786eV ********************************************************************************************************************************** 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 * 8.43 2.92 4.78 0.18 0.39 REAL TIME * 12.48 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 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 -4.573690419 -4.257012312 -0.826719456 2 C 6.00 -4.688772024 -2.209661285 -0.626537650 3 H 1.00 -4.804539867 -1.372526911 -2.502214896 4 H 1.00 -6.406951688 -1.745243832 0.404661904 5 C 6.00 -2.394870932 -1.215492010 0.783924836 6 H 1.00 -2.318023236 -2.072213470 2.664366841 7 C 6.00 0.063415411 -1.781181186 -0.613390623 8 H 1.00 0.062655727 -0.846052070 -2.450271694 9 H 1.00 0.127794623 -3.808853121 -0.987282504 10 C 6.00 2.473319333 -1.107895586 0.790659225 11 H 1.00 2.375318095 -1.736963033 2.750974176 12 C 6.00 4.840237385 -2.100697417 -0.478021099 13 H 1.00 4.956025915 -1.406041543 -2.412067805 14 H 1.00 4.793908524 -4.158171909 -0.518665759 15 H 1.00 6.522495767 -1.505047204 0.545601384 16 O 8.00 -2.659370372 1.383782104 1.421440191 17 O 8.00 -2.871978297 2.829786324 -0.833660488 18 H 1.00 -1.185654533 3.520364984 -0.993161487 19 O 8.00 2.730300301 1.633086056 1.126668224 20 O 8.00 2.656294336 2.861754929 -0.995053201 Bond lengths in Bohr (Angstrom) 1-2 2.060330740 2-3 2.057270348 2-4 2.056987470 2-5 2.870498074 5-6 2.067834461 ( 1.090280071) ( 1.088660581) ( 1.088510888) ( 1.519002159) ( 1.094250869) 5- 7 2.883689734 5-16 2.689351539 7- 8 2.061213019 7- 9 2.062860465 7-10 2.869199608 ( 1.525982885) ( 1.423143542) ( 1.090746953) ( 1.091618743) ( 1.518315041) 10-11 2.061107663 10-12 2.863128762 10-19 2.773431381 12-13 2.058273652 12-14 2.058397347 ( 1.090691201) ( 1.515102487) ( 1.467636677) ( 1.089191507) ( 1.089256963) 12-15 2.057327253 16-17 2.687305231 17-18 1.829214938 19-20 2.452917831 ( 1.088690694) ( 1.422060682) ( 0.967978856) ( 1.298028212) Bond angles 1-2-3 108.59707614 1-2-4 108.64580173 1-2-5 110.32002277 2-5-6 109.45357244 2- 5- 7 112.03703811 2- 5-16 111.87753496 3- 2- 4 108.55346914 3- 2- 5 110.61157557 4- 2- 5 110.05857745 5- 7- 8 110.02984610 5- 7- 9 107.89375205 5- 7-10 115.64943570 5-16-17 109.20318822 6- 5- 7 109.12868674 6- 5-16 100.86626300 7- 5-16 112.84909020 7-10-11 110.72392445 7-10-12 113.33762215 7-10-19 111.65557221 8- 7- 9 106.52469785 8- 7-10 109.26532677 9- 7-10 107.04596208 10-12-13 110.23331691 10-12-14 109.67848773 10-12-15 110.80037354 10-19-20 112.79593409 11-10-12 110.78827959 11-10-19 101.00034811 12-10-19 108.64971585 13-12-14 108.66626523 13-12-15 108.89332812 14-12-15 108.51935045 16-17-18 101.73465805 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 513.98533709 Eigenvalues of metric 1 0.508E-04 0.526E-04 0.152E-03 0.167E-03 0.241E-03 0.250E-03 0.348E-03 0.418E-03 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 7880.049 MB (compressed) written to integral file ( 38.9%) Node minimum: 1091.305 MB, node maximum: 1167.852 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 2533317855. AND WROTE 280420831. INTEGRALS IN 809 RECORDS. CPU TIME: 42.21 SEC, REAL TIME: 53.80 SEC SORT2 READ 1963396002. AND WROTE 2330089245. INTEGRALS IN 29820 RECORDS. CPU TIME: 4.79 SEC, REAL TIME: 8.13 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 * 68.12 59.68 2.92 4.78 0.18 0.39 REAL TIME * 88.22 SEC DISK USED * 31.41 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> = 0.999948 <11.1|11.1> = 0.999959 <12.1|12.1> = 0.999951 <13.1|13.1> = 0.999951 <14.1|14.1> = 0.999949 <15.1|15.1> = 0.999951 <16.1|16.1> = 0.999949 <17.1|17.1> = 0.999938 <18.1|18.1> = 0.999938 <19.1|19.1> = 0.999907 <20.1|20.1> = 0.999905 <21.1|21.1> = 0.999904 <22.1|22.1> = 0.999894 <23.1|23.1> = 0.999886 <24.1|24.1> = 0.999890 <25.1|25.1> = 0.999907 <26.1|26.1> = 0.999891 <27.1|27.1> = 0.999901 <28.1|28.1> = 0.999911 <29.1|29.1> = 0.999910 <30.1|30.1> = 0.999908 <31.1|31.1> = 0.999895 <32.1|32.1> = 0.999879 <33.1|33.1> = 0.999878 <34.1|34.1> = 0.999831 <35.1|35.1> = 0.999831 <36.1|36.1> = 0.999844 <37.1|37.1> = 0.999834 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 -495.07509158 1379.356978 0.62475 -1.48971 -0.23394 0 start 2 0.000D+00 0.299D-02 -495.12438797 1379.979673 0.60664 -1.45149 -0.19811 1 diag,B 3 0.813D-02 0.470D-03 -495.12753504 1379.592816 0.60821 -1.45595 -0.19620 2 diag,B 4 0.209D-02 0.104D-03 -495.12787973 1379.558889 0.61297 -1.48051 -0.19534 3 diag,B 5 0.525D-03 0.320D-04 -495.12791841 1379.485125 0.61506 -1.49133 -0.19614 4 diag,B 6 0.159D-03 0.107D-04 -495.12792262 1379.488374 0.61619 -1.49687 -0.19741 5 diag,B 7 0.645D-04 0.392D-05 -495.12792316 1379.487736 0.61647 -1.49834 -0.19700 6 diag,B 8 0.199D-04 0.193D-05 -495.12792335 1379.488145 0.61653 -1.49900 -0.19717 7 orth 9 0.852D-05 0.936D-06 -495.12792344 1379.488417 0.61653 -1.49917 -0.19705 8 diag,B 10 0.341D-05 0.690D-06 -495.12792358 1379.488403 0.61648 -1.49913 -0.19707 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -495.127923575108 Nuclear energy 513.98533709 One-electron energy -1698.85746229 Two-electron energy 689.74420163 Virial quotient -1.00099425 !RHF STATE 1.1 Dipole moment 0.61647797 -1.49912626 -0.19707325 Dipole moment /Debye 1.56682807 -3.81014932 -0.50087743 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.664117 -20.658336 -20.614281 -20.612778 -11.309066 -11.293501 -11.239891 -11.234727 -11.218438 -1.558367 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.480327 -1.226253 -1.180655 -1.071659 -1.018462 -0.953998 -0.838710 -0.809999 -0.731103 -0.717464 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.690597 -0.677243 -0.654823 -0.642434 -0.592391 -0.588212 -0.570981 -0.564124 -0.550781 -0.547739 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.520454 -0.504799 -0.491863 -0.473013 -0.463270 -0.439481 -0.560383 0.042115 0.050126 HOMO 37.1 -0.560383 = -15.2488eV LUMO 38.1 0.042115 = 1.1460eV LUMO-HOMO 0.602498 = 16.3948eV ********************************************************************************************************************************** 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 * 111.87 43.75 59.68 2.92 4.78 0.18 0.39 REAL TIME * 135.86 SEC DISK USED * 31.57 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: 246.09 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 13.18 sec Construction of ABS: Pseudo-inverse stability 9.24E-11 Smallest eigenvalue of S 2.67E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.80E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 2.67E-05 (threshold= 2.67E-05, 0 functions deleted, 836 kept) Construction of CABS: Pseudo-inverse stability 7.63E-10 Smallest eigenvalue of S 1.83E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.83E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.83E-06 (threshold= 1.83E-06, 0 functions deleted, 836 kept) CPU time for basis constructions 1.43 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 2.34 sec TOTAL ALPHA BETA Singles Contributions MO -0.004584352 -0.002276203 -0.002308150 Singles Contributions CABS -0.022229924 -0.011189366 -0.011040557 Pure DF-RHF relaxation -0.021940645 CPU time for singles 5.42 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 262.00 sec CPU time for F12 matrices 217.45 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 1.47572539 -1.99606816 -497.14593238 -2.0180E+00 4.73E-01 11.20 1 1 1 0 0 2 1.47576603 -1.99555314 -497.14541736 5.1502E-04 1.58E-04 69.41 0 0 0 1 1 3 1.47612556 -1.99598699 -497.14585121 -4.3384E-04 1.35E-06 142.08 0 0 0 2 2 4 1.47613364 -1.99598986 -497.14585408 -2.8765E-06 7.88E-09 229.96 0 0 0 3 3 5 1.47613457 -1.99598988 -497.14585410 -1.6558E-08 8.29E-11 318.63 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.47926748 -2.00618359 -497.15604781 -1.0194E-02 4.61E-04 380.79 1 1 1 1 1 7 1.47926502 -2.00618484 -497.15604906 -1.2541E-06 1.84E-08 471.13 1 1 1 2 2 8 1.47926540 -2.00618465 -497.15604887 1.9262E-07 4.88E-11 583.86 1 1 1 3 3 CPU time for iterative RMP2-F12 583.86 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.348051211 -0.303448513 -0.023585656 -0.021017041 RMP2-F12/3*C(FIX) -0.337856438 -0.296219406 -0.022054092 -0.019582940 RMP2-F12/3*C(DX) -0.342499341 -0.300730667 -0.022136517 -0.019632157 RMP2-F12/3*C(FIX,DX) -0.378143812 -0.334877425 -0.023021589 -0.020244799 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.653549088 -1.236143872 -0.211339285 -0.206065932 RMP2-F12/3C(FIX) -2.001600299 -1.539592386 -0.234924941 -0.227082973 RMP2-F12/3*C(FIX) -1.991405526 -1.532363279 -0.233393376 -0.225648871 RMP2-F12/3*C(DX) -1.996048430 -1.536874539 -0.233475802 -0.225698089 RMP2-F12/3*C(FIX,DX) -2.031692901 -1.571021297 -0.234360874 -0.226310730 Reference energy -495.127923575101 CABS relaxation correction to RHF -0.021940645285 New reference energy -495.149864220387 RMP2-F12 singles (MO) energy -0.004584352252 RMP2-F12 pair energy -2.001600299049 RMP2-F12 correlation energy -2.006184651300 RMP2-F12/3C(FIX) energy -497.156048871687 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.47096715 -1.65249664 -496.78042022 -1.65249664 -0.00531017 0.20D-04 0.19D-02 1 1 1478.24 2 1.47551544 -1.65819235 -496.78611593 -0.00569571 -0.00000674 0.66D-06 0.26D-05 2 2 1586.96 3 1.47561644 -1.65826054 -496.78618411 -0.00006819 -0.00000005 0.31D-07 0.11D-07 3 3 1668.52 4 1.47561741 -1.65826017 -496.78618374 0.00000037 0.00000000 0.92D-09 0.12D-09 4 4 1740.34 Norm of t1 vector: 0.03887278 S-energy: -0.00378607 T1 diagnostic: 0.00047220 Norm of t2 vector: 0.68855378 P-energy: -1.65447410 Alpha-Beta: -1.23776454 Alpha-Alpha: -0.21117373 Beta-Beta: -0.20553583 Spin contamination 0.00000000 Reference energy -495.149864220388 RHF-RMP2 correlation energy -1.658260168185 !RHF-RMP2 energy -496.808124388573 (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 1.47087084 -1.62897902 -496.75690259 -1.62897902 -0.04827585 0.10D-01 0.80D-02 1 1 4123.13 2 1.51082263 -1.67065970 -496.79858328 -0.04168069 -0.00495327 0.87D-03 0.14D-02 2 2 5742.19 3 1.53378694 -1.68111128 -496.80903486 -0.01045158 -0.00096626 0.74D-03 0.98D-04 3 3 7344.31 4 1.54823582 -1.68540667 -496.81333024 -0.00429538 -0.00032145 0.24D-03 0.34D-04 4 4 8757.12 5 1.56073246 -1.68706810 -496.81499168 -0.00166144 -0.00010418 0.94D-04 0.76D-05 5 5 10175.80 6 1.57032568 -1.68791489 -496.81583847 -0.00084679 -0.00001756 0.10D-04 0.29D-05 6 6 12044.14 7 1.57406918 -1.68823677 -496.81616034 -0.00032188 -0.00000288 0.17D-05 0.47D-06 6 1 13451.30 8 1.57448927 -1.68824196 -496.81616554 -0.00000519 -0.00000065 0.38D-06 0.12D-06 6 3 14739.97 9 1.57487331 -1.68829451 -496.81621809 -0.00005255 -0.00000015 0.12D-06 0.20D-07 6 2 16942.60 10 1.57491034 -1.68829488 -496.81621846 -0.00000037 -0.00000006 0.58D-07 0.49D-08 6 4 18391.84 11 1.57492984 -1.68829208 -496.81621565 0.00000281 -0.00000004 0.37D-07 0.23D-08 6 5 20231.65 12 1.57494305 -1.68828900 -496.81621257 0.00000308 -0.00000002 0.25D-07 0.13D-08 6 6 21615.07 13 1.57495836 -1.68828724 -496.81621081 0.00000176 -0.00000001 0.14D-07 0.99D-09 6 1 22952.38 14 1.57498075 -1.68828989 -496.81621347 -0.00000266 0.00000000 0.41D-08 0.49D-09 6 3 24531.67 15 1.57498138 -1.68829022 -496.81621379 -0.00000032 0.00000000 0.11D-08 0.24D-09 6 2 26419.42 Norm of t1 vector: 0.24006472 S-energy: -0.00443249 T1 diagnostic: 0.02240299 D1 diagnostic: 0.14058083 Norm of t2 vector: 0.71927068 P-energy: -1.68385773 Alpha-Beta: -1.30562570 Alpha-Alpha: -0.18990911 Beta-Beta: -0.18832292 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 14 1 1 -0.10738392 17 1 1 -0.05522233 20 1 1 -0.05299356 21 1 1 -0.05863690 22 1 1 -0.05025271 27 1 1 0.05710577 Spin contamination 0.00000000 RESULTS ======= Reference energy -495.127923575102 CABS relaxation correction to RHF -0.021940645285 New reference energy -495.149864220388 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.004432489547 RCCSD-F12a pair energy -2.020463993324 RCCSD-F12a correlation energy -2.024896482870 Triples (T) contribution -0.068458492502 Total correlation energy -2.093354975372 RHF-RCCSD-F12a energy -497.174760703258 RHF-RCCSD[T]-F12a energy -497.247421191533 RHF-RCCSD-T-F12a energy -497.242271537660 !RHF-RCCSD(T)-F12a energy -497.243219195759 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 (15 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 * 55136.06 55024.17 43.75 59.68 2.92 4.78 0.18 0.39 REAL TIME * 69878.78 SEC DISK USED * 142.12 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 -497.24321920 -495.12792358 -494.99355581 -488.72866472 ********************************************************************************************************************************** Variable memory released