Primary working directories : /scratch/8231168 Secondary working directories : /scratch/8231168 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/methyl/23-hp/irc-16ooh/avtz/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/methyl/23-hp/irc-16ooh/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 -0.9536451524 -0.966667411 1.6481247381 H -0.2773144899 -1.7852009742 1.8883031297 H -0.7135420382 -0.121460926 2.2897602476 H -1.9718505392 -1.2939487252 1.8536968718 C -0.8116611997 -0.593949896 0.1852714588 C 0.5618881858 0.0183842203 -0.1534219714 H 0.5174207156 0.398406299 -1.1765910372 C 1.7223380208 -0.9593648975 -0.0099596761 H 1.4671168335 -1.8900422012 -0.5166434198 H 1.8520860612 -1.1980028636 1.0476978339 C 3.0199509682 -0.4018579738 -0.5794460773 H 3.2856174911 0.5345034815 -0.0924316094 H 3.8381407314 -1.1065437506 -0.435404683 H 2.9247359929 -0.2110472015 -1.6491972069 C -1.1891187508 -1.734822374 -0.7424715823 H -0.9918739508 -1.4863696069 -1.7829704274 H -0.6274137977 -2.6287050442 -0.4790906987 H -2.2497672582 -1.9585104693 -0.6346570811 O -1.8096827199 0.4910865576 0.023885408 O -2.0215465332 0.8213237606 -1.215498067 H -0.5002473681 2.3823222182 0.4446162335 O 0.8604581371 1.1089790775 0.7104933601 O 0.4120596605 2.3277167002 0.1366922561 } 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= 0.26 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: 28-Nov-17 TIME: 10:10:15 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 2860000000 words, buffer space 230000 words SETTING BASIS = STO-3G Recomputing integrals since basis changed Using spherical harmonics Library entry C S STO-3G selected for orbital group 1 Library entry C P STO-3G selected for orbital group 1 Library entry H S STO-3G selected for orbital group 2 Library entry O S STO-3G selected for orbital group 11 Library entry O P STO-3G selected for orbital group 11 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 -1.802128165 -1.826736667 3.114504385 2 H 1.00 -0.524048438 -3.373540931 3.568375768 3 H 1.00 -1.348399035 -0.229527886 4.327019775 4 H 1.00 -3.726257491 -2.445208719 3.502979418 5 C 6.00 -1.533817379 -1.122402639 0.350112317 6 C 6.00 1.061814788 0.034741142 -0.289925508 7 H 1.00 0.977783447 0.752878794 -2.223434829 8 C 6.00 3.254747165 -1.812936916 -0.018821060 9 H 1.00 2.772449018 -3.571662137 -0.976314571 10 H 1.00 3.499935427 -2.263897317 1.979861975 11 C 6.00 5.706880260 -0.759401514 -1.094994394 12 H 1.00 6.208917231 1.010065196 -0.174670428 13 H 1.00 7.253034836 -2.091064641 -0.822795607 14 H 1.00 5.526950033 -0.398821412 -3.116531058 15 C 6.00 -2.247108777 -3.278339174 -1.403067951 16 H 1.00 -1.874370124 -2.808831487 -3.369325808 17 H 1.00 -1.185640249 -4.967532614 -0.905350213 18 H 1.00 -4.251443977 -3.701048412 -1.199328071 19 O 8.00 -3.419804725 0.928019101 0.045136880 20 O 8.00 -3.820169310 1.552076973 -2.296958460 21 H 1.00 -0.945330524 4.501936549 0.840202915 22 O 8.00 1.626030227 2.095666742 1.342637869 23 O 8.00 0.778679908 4.398747075 0.258310928 Bond lengths in Bohr (Angstrom) 1-2 2.057204523 1-3 2.056000871 1-4 2.058080221 1-5 2.865299392 5-6 2.913063077 ( 1.088625748) ( 1.087988803) ( 1.089089147) ( 1.516251135) ( 1.541526589) 5-15 2.868882711 5-19 2.802532355 6- 7 2.064277415 6- 8 2.880340994 6-22 2.689054959 ( 1.518147346) ( 1.483036250) ( 1.092368561) ( 1.524210808) ( 1.422986598) 8- 9 2.059737781 8-10 2.063544630 8-11 2.877680073 11-12 2.056708478 11-13 2.058643446 ( 1.089966290) ( 1.091980788) ( 1.522802710) ( 1.088363252) ( 1.089387193) 11-14 2.061311083 15-16 2.055612204 15-17 2.056164600 15-18 2.058531670 19-20 2.456654352 ( 1.090798846) ( 1.087783129) ( 1.088075444) ( 1.089328044) ( 1.300005494) 21-23 1.822486851 22-23 2.682898898 ( 0.964418505) ( 1.419728951) Bond angles 1- 5- 6 113.14484915 1- 5-15 112.43103891 1- 5-19 102.81585942 2- 1- 3 108.47521825 2-1-4 108.25450373 2-1-5 109.84680359 3-1-4 109.17504480 3-1-5 110.93742918 4- 1- 5 110.09178680 5- 6- 7 107.92146867 5- 6- 8 113.75900591 5- 6-22 110.97764098 5-15-16 111.58077138 5-15-17 109.94344591 5-15-18 109.62827192 5-19-20 113.53282778 6- 5-15 112.69227874 6- 5-19 106.56451638 6- 8- 9 109.00833977 6- 8-10 108.77259200 6- 8-11 112.25379176 6-22-23 110.25938015 7- 6- 8 110.01798807 7- 6-22 108.09358238 8- 6-22 105.94710230 8-11-12 110.83222214 8-11-13 110.71512756 8-11-14 110.88034227 9- 8-10 106.94614926 9- 8-11 109.77246499 10- 8-11 109.93641970 12-11-13 108.30203033 12-11-14 108.03813424 13-11-14 107.96189946 15- 5-19 108.42089673 16-15-17 109.00012794 16-15-18 108.54962807 17-15-18 108.05873680 21-23-22 102.61094404 NUCLEAR CHARGE: 81 NUMBER OF PRIMITIVE AOS: 189 NUMBER OF SYMMETRY AOS: 189 NUMBER OF CONTRACTIONS: 63 ( 63A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 53 ( 53A ) NUCLEAR REPULSION ENERGY 618.42896891 Eigenvalues of metric 1 0.198E+00 0.209E+00 0.222E+00 0.235E+00 0.264E+00 0.311E+00 0.341E+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 11.796 MB (compressed) written to integral file ( 65.7%) Node minimum: 1.311 MB, node maximum: 1.835 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 291312. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 291312 RECORD LENGTH: 524288 Memory used in sort: 0.85 MW SORT1 READ 2210980. AND WROTE 256061. INTEGRALS IN 1 RECORDS. CPU TIME: 0.07 SEC, REAL TIME: 0.13 SEC SORT2 READ 1804514. AND WROTE 2033136. INTEGRALS IN 49 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.02 SEC Node minimum: 289584. Node maximum: 291312. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 8.06 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER PROGRAMS * TOTAL INT CPU TIMES * 0.63 0.48 REAL TIME * 2.08 SEC DISK USED * 36.13 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 41+ 40- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.62E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 41 Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -527.18523921 1620.830422 0.02441 -1.86669 0.69566 0 start 2 0.000D+00 0.717D-02 -527.27776739 1619.253755 0.06810 -1.30156 0.15300 1 diag,B 3 0.112D-01 0.246D-02 -527.29357368 1618.114013 0.00113 -1.10537 0.13096 2 diag,B 4 0.375D-02 0.118D-02 -527.30199555 1617.683327 -0.05160 -1.00457 0.04956 3 diag,B 5 0.286D-02 0.738D-03 -527.30629898 1617.653310 -0.09243 -0.98605 0.01866 4 diag,B 6 0.210D-02 0.477D-03 -527.30884911 1617.602063 -0.12136 -0.97505 0.00402 5 diag,B 7 0.270D-02 0.111D-03 -527.30891373 1617.632960 -0.11574 -0.97283 -0.00346 6 fixocc 8 0.310D-03 0.478D-04 -527.30892362 1617.622388 -0.11714 -0.97150 -0.00184 7 diag,B 9 0.254D-03 0.170D-04 -527.30892485 1617.628250 -0.11618 -0.97175 -0.00278 8 diag,B 10 0.731D-04 0.634D-05 -527.30892517 1617.627075 -0.11628 -0.97162 -0.00260 9 orth 11 0.261D-04 0.448D-05 -527.30892546 1617.627367 -0.11620 -0.97159 -0.00268 9 diag,B 12 0.187D-04 0.397D-05 -527.30892601 1617.627178 -0.11628 -0.97155 -0.00267 9 diag,B 13 0.380D-04 0.351D-05 -527.30892710 1617.627339 -0.11631 -0.97161 -0.00271 9 diag,B 14 0.981D-04 0.246D-05 -527.30892779 1617.627257 -0.11620 -0.97164 -0.00274 9 diag,B 15 0.121D-03 0.115D-05 -527.30892787 1617.627091 -0.11615 -0.97157 -0.00275 9 diag,B 16 0.417D-04 0.515D-06 -527.30892787 1617.627069 -0.11614 -0.97154 -0.00276 9 diag,B 17 0.113D-04 0.209D-06 -527.30892787 1617.627052 -0.11613 -0.97153 -0.00275 9 diag,B 18 0.257D-05 0.708D-07 -527.30892787 1617.627039 -0.11613 -0.97153 -0.00275 0 orth Final alpha occupancy: 41 Final beta occupancy: 40 !RHF STATE 1.1 Energy -527.308927874058 Nuclear energy 618.42896891 One-electron energy -1954.55141627 Two-electron energy 808.81351949 Virial quotient -1.00903422 !RHF STATE 1.1 Dipole moment -0.11613078 -0.97153014 -0.00274760 Dipole moment /Debye -0.29515566 -2.46922157 -0.00698325 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.345433 -20.337312 -20.309941 -20.308702 -11.121565 -11.109425 -11.059806 -11.059016 -11.055126 -11.040723 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.462823 -1.404829 -1.161874 -1.100234 -1.014721 -0.980801 -0.921118 -0.884537 -0.799176 -0.717150 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.655552 -0.628269 -0.620273 -0.589625 -0.573573 -0.569229 -0.536160 -0.529717 -0.519403 -0.509908 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.503339 -0.493105 -0.485547 -0.461200 -0.454399 -0.440930 -0.421922 -0.361805 -0.350446 -0.333231 41.1 42.1 43.1 -0.460481 0.457261 0.460957 HOMO 41.1 -0.460481 = -12.5303eV LUMO 42.1 0.457261 = 12.4427eV LUMO-HOMO 0.917742 = 24.9730eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 8.06 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 4 0.79 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL RHF INT CPU TIMES * 0.86 0.23 0.48 REAL TIME * 2.69 SEC DISK USED * 102.54 MB SF USED * 0.02 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING BASIS = VDZ Recomputing integrals since basis changed Using spherical harmonics Library entry C S cc-pVDZ selected for orbital group 1 Library entry C P cc-pVDZ selected for orbital group 1 Library entry C D cc-pVDZ selected for orbital group 1 Library entry H S cc-pVDZ selected for orbital group 2 Library entry H P cc-pVDZ selected for orbital group 2 Library entry O S cc-pVDZ selected for orbital group 11 Library entry O P cc-pVDZ selected for orbital group 11 Library entry O D cc-pVDZ selected for orbital group 11 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 -1.802128165 -1.826736667 3.114504385 2 H 1.00 -0.524048438 -3.373540931 3.568375768 3 H 1.00 -1.348399035 -0.229527886 4.327019775 4 H 1.00 -3.726257491 -2.445208719 3.502979418 5 C 6.00 -1.533817379 -1.122402639 0.350112317 6 C 6.00 1.061814788 0.034741142 -0.289925508 7 H 1.00 0.977783447 0.752878794 -2.223434829 8 C 6.00 3.254747165 -1.812936916 -0.018821060 9 H 1.00 2.772449018 -3.571662137 -0.976314571 10 H 1.00 3.499935427 -2.263897317 1.979861975 11 C 6.00 5.706880260 -0.759401514 -1.094994394 12 H 1.00 6.208917231 1.010065196 -0.174670428 13 H 1.00 7.253034836 -2.091064641 -0.822795607 14 H 1.00 5.526950033 -0.398821412 -3.116531058 15 C 6.00 -2.247108777 -3.278339174 -1.403067951 16 H 1.00 -1.874370124 -2.808831487 -3.369325808 17 H 1.00 -1.185640249 -4.967532614 -0.905350213 18 H 1.00 -4.251443977 -3.701048412 -1.199328071 19 O 8.00 -3.419804725 0.928019101 0.045136880 20 O 8.00 -3.820169310 1.552076973 -2.296958460 21 H 1.00 -0.945330524 4.501936549 0.840202915 22 O 8.00 1.626030227 2.095666742 1.342637869 23 O 8.00 0.778679908 4.398747075 0.258310928 Bond lengths in Bohr (Angstrom) 1-2 2.057204523 1-3 2.056000871 1-4 2.058080221 1-5 2.865299392 5-6 2.913063077 ( 1.088625748) ( 1.087988803) ( 1.089089147) ( 1.516251135) ( 1.541526589) 5-15 2.868882711 5-19 2.802532355 6- 7 2.064277415 6- 8 2.880340994 6-22 2.689054959 ( 1.518147346) ( 1.483036250) ( 1.092368561) ( 1.524210808) ( 1.422986598) 8- 9 2.059737781 8-10 2.063544630 8-11 2.877680073 11-12 2.056708478 11-13 2.058643446 ( 1.089966290) ( 1.091980788) ( 1.522802710) ( 1.088363252) ( 1.089387193) 11-14 2.061311083 15-16 2.055612204 15-17 2.056164600 15-18 2.058531670 19-20 2.456654352 ( 1.090798846) ( 1.087783129) ( 1.088075444) ( 1.089328044) ( 1.300005494) 21-23 1.822486851 22-23 2.682898898 ( 0.964418505) ( 1.419728951) Bond angles 1- 5- 6 113.14484915 1- 5-15 112.43103891 1- 5-19 102.81585942 2- 1- 3 108.47521825 2-1-4 108.25450373 2-1-5 109.84680359 3-1-4 109.17504480 3-1-5 110.93742918 4- 1- 5 110.09178680 5- 6- 7 107.92146867 5- 6- 8 113.75900591 5- 6-22 110.97764098 5-15-16 111.58077138 5-15-17 109.94344591 5-15-18 109.62827192 5-19-20 113.53282778 6- 5-15 112.69227874 6- 5-19 106.56451638 6- 8- 9 109.00833977 6- 8-10 108.77259200 6- 8-11 112.25379176 6-22-23 110.25938015 7- 6- 8 110.01798807 7- 6-22 108.09358238 8- 6-22 105.94710230 8-11-12 110.83222214 8-11-13 110.71512756 8-11-14 110.88034227 9- 8-10 106.94614926 9- 8-11 109.77246499 10- 8-11 109.93641970 12-11-13 108.30203033 12-11-14 108.03813424 13-11-14 107.96189946 15- 5-19 108.42089673 16-15-17 109.00012794 16-15-18 108.54962807 17-15-18 108.05873680 21-23-22 102.61094404 NUCLEAR CHARGE: 81 NUMBER OF PRIMITIVE AOS: 361 NUMBER OF SYMMETRY AOS: 351 NUMBER OF CONTRACTIONS: 205 ( 205A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 53 ( 53A ) NUCLEAR REPULSION ENERGY 618.42896891 Eigenvalues of metric 1 0.160E-02 0.262E-02 0.345E-02 0.361E-02 0.563E-02 0.744E-02 0.887E-02 0.120E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 752.353 MB (compressed) written to integral file ( 43.5%) Node minimum: 97.780 MB, node maximum: 114.295 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 31847452. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15991171 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 216091716. AND WROTE 27534734. INTEGRALS IN 80 RECORDS. CPU TIME: 4.13 SEC, REAL TIME: 5.73 SEC SORT2 READ 191690696. AND WROTE 222932170. INTEGRALS IN 2961 RECORDS. CPU TIME: 0.45 SEC, REAL TIME: 0.87 SEC Node minimum: 31838404. Node maximum: 31856503. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.49 500 610 700 900 950 970 1001 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 5 0.88 700 1000 520 2100 1001 GEOM BASIS MCVARS RHF BASIS PROGRAMS * TOTAL INT RHF INT CPU TIMES * 8.77 7.91 0.23 0.48 REAL TIME * 13.06 SEC DISK USED * 3.11 GB SF USED * 0.02 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 41+ 40- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.62E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 205 Previous basis size: 63 Previous occupation: 41 Previous closed-shells: 40 Previous core-orbitals: 10 Present occupation: 41 Present closed-shells: 40 Present core-orbitals: 10 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999840 < 2.1| 2.1> = 0.999839 < 3.1| 3.1> = 0.999840 < 4.1| 4.1> = 0.999840 < 5.1| 5.1> = 0.999830 < 6.1| 6.1> = 0.999829 < 7.1| 7.1> = 0.999829 < 8.1| 8.1> = 0.999829 < 9.1| 9.1> = 0.999829 <10.1|10.1> = 0.999829 <11.1|11.1> = 0.999565 <12.1|12.1> = 0.999660 <13.1|13.1> = 0.999648 <14.1|14.1> = 0.999570 <15.1|15.1> = 0.999769 <16.1|16.1> = 0.999703 <17.1|17.1> = 0.999869 <18.1|18.1> = 0.999730 <19.1|19.1> = 0.999633 <20.1|20.1> = 0.999173 <21.1|21.1> = 0.998382 <22.1|22.1> = 0.998654 <23.1|23.1> = 0.998499 <24.1|24.1> = 0.998858 <25.1|25.1> = 0.998147 <26.1|26.1> = 0.998715 <27.1|27.1> = 0.999144 <28.1|28.1> = 0.997982 <29.1|29.1> = 0.998228 <30.1|30.1> = 0.998588 <31.1|31.1> = 0.998774 <32.1|32.1> = 0.997913 <33.1|33.1> = 0.998048 <34.1|34.1> = 0.999330 <35.1|35.1> = 0.997751 <36.1|36.1> = 0.998381 <37.1|37.1> = 0.997538 <38.1|38.1> = 0.995896 <39.1|39.1> = 0.996208 <40.1|40.1> = 0.996431 <41.1|41.1> = 0.994950 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -533.38132950 1624.785467 -0.07580 -1.01606 -0.04691 0 start 2 0.000D+00 0.115D-01 -533.97074130 1613.243641 -0.02725 -0.88323 0.01068 1 diag,B 3 0.190D-01 0.253D-02 -534.02131493 1613.894764 -0.08851 -1.13858 0.01583 2 diag,B 4 0.570D-02 0.881D-03 -534.03046096 1613.402477 -0.09405 -1.16586 0.03442 3 diag,B 5 0.208D-02 0.342D-03 -534.03258964 1613.408956 -0.08998 -1.21880 0.04260 4 diag,B 6 0.908D-03 0.131D-03 -534.03298062 1613.448424 -0.08255 -1.23729 0.05402 5 diag,B 7 0.448D-03 0.402D-04 -534.03301841 1613.453364 -0.07785 -1.24108 0.05503 6 diag,B 8 0.102D-03 0.186D-04 -534.03303203 1613.454362 -0.07502 -1.24253 0.05831 7 orth 9 0.512D-04 0.112D-04 -534.03303731 1613.459642 -0.07333 -1.24301 0.05903 8 diag,B 10 0.270D-04 0.612D-05 -534.03304001 1613.456598 -0.07240 -1.24317 0.05980 9 diag,B 11 0.225D-04 0.293D-05 -534.03304066 1613.456166 -0.07221 -1.24325 0.06003 9 diag,B 12 0.116D-04 0.156D-05 -534.03304087 1613.455760 -0.07223 -1.24329 0.06007 9 diag,B 13 0.494D-05 0.130D-05 -534.03304107 1613.455723 -0.07224 -1.24334 0.06009 9 diag,B 14 0.449D-05 0.120D-05 -534.03304138 1613.455721 -0.07223 -1.24337 0.06011 9 diag,B 15 0.775D-05 0.108D-05 -534.03304199 1613.455699 -0.07219 -1.24341 0.06015 9 diag,B 16 0.187D-04 0.828D-06 -534.03304250 1613.455776 -0.07217 -1.24338 0.06018 9 diag,B 17 0.249D-04 0.480D-06 -534.03304264 1613.455778 -0.07216 -1.24333 0.06021 9 diag,B 18 0.160D-04 0.222D-06 -534.03304265 1613.455761 -0.07218 -1.24329 0.06021 9 orth 19 0.532D-05 0.920D-07 -534.03304265 1613.455789 -0.07219 -1.24328 0.06019 0 orth Final alpha occupancy: 41 Final beta occupancy: 40 !RHF STATE 1.1 Energy -534.033042652233 Nuclear energy 618.42896891 One-electron energy -1959.18990590 Two-electron energy 806.72789433 Virial quotient -1.00028793 !RHF STATE 1.1 Dipole moment -0.07219424 -1.24328236 0.06019445 Dipole moment /Debye -0.18348743 -3.15990158 0.15298901 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.657245 -20.650898 -20.617506 -20.616134 -11.311024 -11.293448 -11.240631 -11.238922 -11.236105 -11.222651 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.554219 -1.484454 -1.235498 -1.179248 -1.070861 -1.034787 -0.961632 -0.930816 -0.843726 -0.778818 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.735912 -0.703355 -0.684655 -0.674970 -0.646322 -0.634881 -0.604358 -0.592342 -0.572428 -0.565522 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.555190 -0.552671 -0.536267 -0.513438 -0.507747 -0.494987 -0.483583 -0.473331 -0.461621 -0.433930 41.1 42.1 43.1 -0.561864 0.174260 0.195194 HOMO 41.1 -0.561864 = -15.2891eV LUMO 42.1 0.174260 = 4.7419eV LUMO-HOMO 0.736125 = 20.0310eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.49 500 610 700 900 950 970 1001 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 6 2.10 700 1000 520 2100 1001 2101 GEOM BASIS MCVARS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT CPU TIMES * 16.05 7.28 7.91 0.23 0.48 REAL TIME * 21.29 SEC DISK USED * 3.16 GB SF USED * 0.17 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING BASIS = VDZ-F12 Recomputing integrals since basis changed Using spherical harmonics Library entry C S cc-pVDZ-F12 selected for orbital group 1 Library entry C P cc-pVDZ-F12 selected for orbital group 1 Library entry C D cc-pVDZ-F12 selected for orbital group 1 Library entry H S cc-pVDZ-F12 selected for orbital group 2 Library entry H P cc-pVDZ-F12 selected for orbital group 2 Library entry O S cc-pVDZ-F12 selected for orbital group 11 Library entry O P cc-pVDZ-F12 selected for orbital group 11 Library entry O D cc-pVDZ-F12 selected for orbital group 11 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 -1.802128165 -1.826736667 3.114504385 2 H 1.00 -0.524048438 -3.373540931 3.568375768 3 H 1.00 -1.348399035 -0.229527886 4.327019775 4 H 1.00 -3.726257491 -2.445208719 3.502979418 5 C 6.00 -1.533817379 -1.122402639 0.350112317 6 C 6.00 1.061814788 0.034741142 -0.289925508 7 H 1.00 0.977783447 0.752878794 -2.223434829 8 C 6.00 3.254747165 -1.812936916 -0.018821060 9 H 1.00 2.772449018 -3.571662137 -0.976314571 10 H 1.00 3.499935427 -2.263897317 1.979861975 11 C 6.00 5.706880260 -0.759401514 -1.094994394 12 H 1.00 6.208917231 1.010065196 -0.174670428 13 H 1.00 7.253034836 -2.091064641 -0.822795607 14 H 1.00 5.526950033 -0.398821412 -3.116531058 15 C 6.00 -2.247108777 -3.278339174 -1.403067951 16 H 1.00 -1.874370124 -2.808831487 -3.369325808 17 H 1.00 -1.185640249 -4.967532614 -0.905350213 18 H 1.00 -4.251443977 -3.701048412 -1.199328071 19 O 8.00 -3.419804725 0.928019101 0.045136880 20 O 8.00 -3.820169310 1.552076973 -2.296958460 21 H 1.00 -0.945330524 4.501936549 0.840202915 22 O 8.00 1.626030227 2.095666742 1.342637869 23 O 8.00 0.778679908 4.398747075 0.258310928 Bond lengths in Bohr (Angstrom) 1-2 2.057204523 1-3 2.056000871 1-4 2.058080221 1-5 2.865299392 5-6 2.913063077 ( 1.088625748) ( 1.087988803) ( 1.089089147) ( 1.516251135) ( 1.541526589) 5-15 2.868882711 5-19 2.802532355 6- 7 2.064277415 6- 8 2.880340994 6-22 2.689054959 ( 1.518147346) ( 1.483036250) ( 1.092368561) ( 1.524210808) ( 1.422986598) 8- 9 2.059737781 8-10 2.063544630 8-11 2.877680073 11-12 2.056708478 11-13 2.058643446 ( 1.089966290) ( 1.091980788) ( 1.522802710) ( 1.088363252) ( 1.089387193) 11-14 2.061311083 15-16 2.055612204 15-17 2.056164600 15-18 2.058531670 19-20 2.456654352 ( 1.090798846) ( 1.087783129) ( 1.088075444) ( 1.089328044) ( 1.300005494) 21-23 1.822486851 22-23 2.682898898 ( 0.964418505) ( 1.419728951) Bond angles 1- 5- 6 113.14484915 1- 5-15 112.43103891 1- 5-19 102.81585942 2- 1- 3 108.47521825 2-1-4 108.25450373 2-1-5 109.84680359 3-1-4 109.17504480 3-1-5 110.93742918 4- 1- 5 110.09178680 5- 6- 7 107.92146867 5- 6- 8 113.75900591 5- 6-22 110.97764098 5-15-16 111.58077138 5-15-17 109.94344591 5-15-18 109.62827192 5-19-20 113.53282778 6- 5-15 112.69227874 6- 5-19 106.56451638 6- 8- 9 109.00833977 6- 8-10 108.77259200 6- 8-11 112.25379176 6-22-23 110.25938015 7- 6- 8 110.01798807 7- 6-22 108.09358238 8- 6-22 105.94710230 8-11-12 110.83222214 8-11-13 110.71512756 8-11-14 110.88034227 9- 8-10 106.94614926 9- 8-11 109.77246499 10- 8-11 109.93641970 12-11-13 108.30203033 12-11-14 108.03813424 13-11-14 107.96189946 15- 5-19 108.42089673 16-15-17 109.00012794 16-15-18 108.54962807 17-15-18 108.05873680 21-23-22 102.61094404 NUCLEAR CHARGE: 81 NUMBER OF PRIMITIVE AOS: 553 NUMBER OF SYMMETRY AOS: 533 NUMBER OF CONTRACTIONS: 417 ( 417A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 53 ( 53A ) NUCLEAR REPULSION ENERGY 618.42896891 Eigenvalues of metric 1 0.189E-04 0.470E-04 0.697E-04 0.971E-04 0.134E-03 0.190E-03 0.195E-03 0.255E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 14211.088 MB (compressed) written to integral file ( 43.5%) Node minimum: 1912.603 MB, node maximum: 2139.357 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 542552325. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 17 SEGMENT LENGTH: 31995432 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 4086842039. AND WROTE 474826540. INTEGRALS IN 1367 RECORDS. CPU TIME: 74.94 SEC, REAL TIME: 108.00 SEC SORT2 READ 3300213003. AND WROTE 3797866281. INTEGRALS IN 56917 RECORDS. CPU TIME: 11.18 SEC, REAL TIME: 19.98 SEC Node minimum: 542514975. Node maximum: 542589678. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.32 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 7 2.68 700 1000 520 2100 1001 2101 1002 GEOM BASIS MCVARS RHF BASIS RHF BASIS PROGRAMS * TOTAL INT RHF INT RHF INT CPU TIMES * 124.44 108.39 7.28 7.91 0.23 0.48 REAL TIME * 173.96 SEC DISK USED * 53.77 GB SF USED * 0.17 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 41+ 40- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.62E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 417 Previous basis size: 205 Previous occupation: 41 Previous closed-shells: 40 Previous core-orbitals: 10 Present occupation: 41 Present closed-shells: 40 Present core-orbitals: 10 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999998 < 2.1| 2.1> = 0.999998 < 3.1| 3.1> = 0.999998 < 4.1| 4.1> = 0.999998 < 5.1| 5.1> = 0.999999 < 6.1| 6.1> = 0.999999 < 7.1| 7.1> = 0.999999 < 8.1| 8.1> = 0.999999 < 9.1| 9.1> = 0.999999 <10.1|10.1> = 0.999999 <11.1|11.1> = 0.999951 <12.1|12.1> = 0.999960 <13.1|13.1> = 0.999951 <14.1|14.1> = 0.999952 <15.1|15.1> = 0.999952 <16.1|16.1> = 0.999949 <17.1|17.1> = 0.999958 <18.1|18.1> = 0.999948 <19.1|19.1> = 0.999946 <20.1|20.1> = 0.999923 <21.1|21.1> = 0.999909 <22.1|22.1> = 0.999897 <23.1|23.1> = 0.999907 <24.1|24.1> = 0.999887 <25.1|25.1> = 0.999910 <26.1|26.1> = 0.999903 <27.1|27.1> = 0.999900 <28.1|28.1> = 0.999917 <29.1|29.1> = 0.999917 <30.1|30.1> = 0.999899 <31.1|31.1> = 0.999909 <32.1|32.1> = 0.999926 <33.1|33.1> = 0.999913 <34.1|34.1> = 0.999882 <35.1|35.1> = 0.999886 <36.1|36.1> = 0.999904 <37.1|37.1> = 0.999882 <38.1|38.1> = 0.999844 <39.1|39.1> = 0.999833 <40.1|40.1> = 0.999848 <41.1|41.1> = 0.999825 Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -534.12026454 1613.457698 -0.07001 -1.24561 0.06117 0 start 2 0.000D+00 0.277D-02 -534.17320178 1614.099884 -0.05524 -1.21905 0.08322 1 diag,B 3 0.999D-02 0.433D-03 -534.17650011 1613.678501 -0.05072 -1.23053 0.08354 2 diag,B 4 0.241D-02 0.946D-04 -534.17685478 1613.630142 -0.04629 -1.25543 0.08229 3 diag,B 5 0.605D-03 0.295D-04 -534.17689421 1613.553024 -0.04342 -1.26738 0.08451 4 diag,B 6 0.159D-03 0.113D-04 -534.17689911 1613.555203 -0.04206 -1.27305 0.08337 5 diag,B 7 0.620D-04 0.450D-05 -534.17689995 1613.555476 -0.04149 -1.27546 0.08409 6 diag,B 8 0.268D-04 0.193D-05 -534.17690016 1613.555450 -0.04114 -1.27649 0.08406 7 orth 9 0.104D-04 0.729D-06 -534.17690020 1613.555833 -0.04109 -1.27673 0.08408 8 diag,B 10 0.433D-05 0.395D-06 -534.17690024 1613.555921 -0.04110 -1.27671 0.08400 0 orth Final alpha occupancy: 41 Final beta occupancy: 40 !RHF STATE 1.1 Energy -534.176900241983 Nuclear energy 618.42896891 One-electron energy -1959.38382978 Two-electron energy 806.77796063 Virial quotient -1.00099761 !RHF STATE 1.1 Dipole moment -0.04110412 -1.27670770 0.08399999 Dipole moment /Debye -0.10446942 -3.24485475 0.21349269 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.658884 -20.653769 -20.619630 -20.618789 -11.312448 -11.293613 -11.235197 -11.233982 -11.230062 -11.216469 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.552393 -1.485860 -1.236827 -1.179256 -1.070904 -1.034717 -0.961492 -0.931262 -0.844303 -0.780682 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.739563 -0.706225 -0.686669 -0.678364 -0.649283 -0.638085 -0.606407 -0.594971 -0.574550 -0.568146 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.557244 -0.554436 -0.538456 -0.515919 -0.510332 -0.497182 -0.486172 -0.476966 -0.464761 -0.437083 41.1 42.1 43.1 -0.565253 0.040787 0.051471 HOMO 41.1 -0.565253 = -15.3813eV LUMO 42.1 0.040787 = 1.1099eV LUMO-HOMO 0.606040 = 16.4912eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.32 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 8 7.59 700 1000 520 2100 1001 2101 1002 2102 GEOM BASIS MCVARS RHF BASIS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT RHF INT CPU TIMES * 269.80 145.35 108.39 7.28 7.91 0.23 0.48 REAL TIME * 341.82 SEC DISK USED * 53.97 GB SF USED * 0.70 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * CCSD (Restricted open-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Density fitting integral evaluation by F.R. Manby, 2003,2007, G. Knizia, 2010 Basis set CC-PVDZ/JKFIT generated. Number of basis functions: 999 Basis set CC-PVDZ-F12/OPTRI generated. Number of basis functions: 946 Basis set AUG-CC-PVDZ/MP2FIT generated. Number of basis functions: 1019 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.62D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 10 ( 10 ) Number of closed-shell orbitals: 30 ( 30 ) Number of active orbitals: 1 ( 1 ) Number of external orbitals: 376 ( 376 ) Number of N-1 electron functions: 61 Number of N-2 electron functions: 1830 Number of singly external CSFs: 22997 Number of doubly external CSFs: 195968370 Total number of CSFs: 195991367 Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Integral transformation finished. Total CPU: 690.55 sec, npass= 1 Memory used:1303.34 MW Geminal basis: OPTFULL GEM_TYPE=SLATER BETA=0.9 NGEM=6 Optimizing Gaussian exponents for each gem_beta Geminal optimization for beta= 0.9000 Weight function: m=0, omega= 1.3652 Augmented Hessian optimization of geminal fit. Trust ratio= 0.40000 Convergence reached after 14 iterations. Final gradient= 1.48D-16, Step= 1.93D-07, Delta= 1.32D-09 Alpha: 0.16713 0.72638 2.57315 8.59263 32.33955 179.26007 Coeff: 0.29008 0.30523 0.17630 0.10448 0.06448 0.03994 WFN_F12=FIX,EG DECOUPLE_EXPL=F HYBRID=0 NOX=F SEMIINT_F12=T CORE_SINGLES=F AO(A)-basis ORBITAL loaded. Number of functions: 417 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 946 DF-basis CC-PVDZ/JKFIT loaded. Number of functions: 999 Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 THRSW= 1.00D-05 THROV= 1.00D-12 THRF12= 1.00D-08 CPU time for one-electron matrices 21.25 sec Construction of ABS: Pseudo-inverse stability 7.48E-10 Smallest eigenvalue of S 9.06E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 6.07E-08 (threshold= 1.00E-09) Smallest eigenvalue of S kept 9.06E-06 (threshold= 9.06E-06, 0 functions deleted, 946 kept) Construction of CABS: Pseudo-inverse stability 8.32E-10 Smallest eigenvalue of S 1.25E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.25E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.25E-06 (threshold= 1.25E-06, 0 functions deleted, 946 kept) CPU time for basis constructions 2.08 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 3.30 sec TOTAL ALPHA BETA Singles Contributions MO -0.004348179 -0.002164277 -0.002183903 Singles Contributions CABS -0.023691382 -0.011892739 -0.011798643 Pure DF-RHF relaxation -0.023393530 CPU time for singles 10.60 sec AO(A)-basis ORBITAL loaded. Number of functions: 417 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 946 DF-basis AUG-CC-PVDZ/MP2FIT loaded. Number of functions: 1019 Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 THRSW= 1.00D-05 THROV= 1.00D-12 THRF12= 1.00D-08 CPU time for transformed integrals 465.40 sec CPU time for F12 matrices 392.69 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 1.52839585 -2.18759382 -536.38788759 -2.2110E+00 5.26E-01 22.43 1 1 1 0 0 2 1.52837732 -2.18706171 -536.38735548 5.3211E-04 1.43E-04 121.93 0 0 0 1 1 3 1.52870279 -2.18746192 -536.38775569 -4.0021E-04 1.21E-06 236.56 0 0 0 2 2 4 1.52870954 -2.18746452 -536.38775829 -2.5977E-06 6.93E-09 385.79 0 0 0 3 3 5 1.52871037 -2.18746453 -536.38775830 -1.4894E-08 7.24E-11 546.25 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.53224798 -2.19878274 -536.39907651 -1.1318E-02 5.09E-04 670.19 1 1 1 1 1 7 1.53224602 -2.19878395 -536.39907772 -1.2103E-06 1.78E-08 804.54 1 1 1 2 2 8 1.53224643 -2.19878376 -536.39907753 1.8787E-07 4.76E-11 953.28 1 1 1 3 3 CPU time for iterative RMP2-F12 953.28 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.377460118 -0.329674388 -0.025172236 -0.022613494 RMP2-F12/3*C(FIX) -0.366140891 -0.321589970 -0.023505963 -0.021044958 RMP2-F12/3*C(DX) -0.370901606 -0.326209712 -0.023592412 -0.021099481 RMP2-F12/3*C(FIX,DX) -0.407843905 -0.361774982 -0.024418017 -0.021650906 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.816975462 -1.360714955 -0.231485960 -0.224774547 RMP2-F12/3C(FIX) -2.194435580 -1.690389343 -0.256658196 -0.247388041 RMP2-F12/3*C(FIX) -2.183116352 -1.682304924 -0.254991923 -0.245819505 RMP2-F12/3*C(DX) -2.187877067 -1.686924667 -0.255078372 -0.245874028 RMP2-F12/3*C(FIX,DX) -2.224819366 -1.722489936 -0.255903977 -0.246425453 Reference energy -534.176900241981 CABS relaxation correction to RHF -0.023393529558 New reference energy -534.200293771539 RMP2-F12 singles (MO) energy -0.004348179303 RMP2-F12 pair energy -2.194435579837 RMP2-F12 correlation energy -2.198783759140 RMP2-F12/3C(FIX) energy -536.399077530678 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.52308540 -1.81513356 -535.99203380 -1.81513356 -0.00592573 0.17D-04 0.21D-02 1 1 2756.84 2 1.52815665 -1.82148690 -535.99838714 -0.00635334 -0.00000650 0.50D-06 0.25D-05 2 2 2920.26 3 1.52826053 -1.82155792 -535.99845816 -0.00007103 -0.00000004 0.22D-07 0.97D-08 3 3 3155.26 4 1.52826134 -1.82155758 -535.99845782 0.00000034 0.00000000 0.67D-09 0.11D-09 4 4 3382.47 Norm of t1 vector: 0.03703961 S-energy: -0.00359659 T1 diagnostic: 0.00040832 Norm of t2 vector: 0.72587148 P-energy: -1.81796098 Alpha-Beta: -1.36245202 Alpha-Alpha: -0.23127921 Beta-Beta: -0.22422975 Spin contamination 0.00000000 Reference energy -534.200293771536 RHF-RMP2 correlation energy -1.821557577578 !RHF-RMP2 energy -536.021851349115 (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 1.52483763 -1.79359197 -535.97049221 -1.79359197 -0.05257102 0.11D-01 0.90D-02 0 0 7082.96 2 1.56669400 -1.83785990 -536.01476015 -0.04426794 -0.00541339 0.87D-03 0.15D-02 1 1 11117.42 3 1.58896404 -1.84831173 -536.02521197 -0.01045183 -0.00116975 0.83D-03 0.13D-03 2 2 15532.21 4 1.60392321 -1.85491642 -536.03181666 -0.00660469 -0.00032689 0.23D-03 0.38D-04 3 3 20521.00 5 1.61576095 -1.85641683 -536.03331707 -0.00150041 -0.00009769 0.87D-04 0.71D-05 4 4 25303.24 6 1.62361467 -1.85706853 -536.03396878 -0.00065170 -0.00002129 0.12D-04 0.35D-05 5 5 29650.30 7 1.62778355 -1.85751090 -536.03441114 -0.00044237 -0.00000278 0.18D-05 0.41D-06 6 6 32917.59 8 1.62819275 -1.85751597 -536.03441621 -0.00000507 -0.00000064 0.32D-06 0.13D-06 6 2 37900.87 9 1.62851222 -1.85755328 -536.03445352 -0.00003731 -0.00000016 0.13D-06 0.19D-07 6 1 41359.11 10 1.62850588 -1.85755009 -536.03445033 0.00000319 -0.00000003 0.24D-07 0.56D-08 6 4 45604.55 11 1.62856243 -1.85755270 -536.03445294 -0.00000261 -0.00000001 0.61D-08 0.11D-08 6 3 49333.59 12 1.62856781 -1.85755070 -536.03445094 0.00000200 0.00000000 0.13D-08 0.27D-09 6 5 53970.07 13 1.62856555 -1.85754965 -536.03444989 0.00000105 0.00000000 0.54D-09 0.65D-10 6 6 57804.57 Norm of t1 vector: 0.23108526 S-energy: -0.00427534 T1 diagnostic: 0.02046625 D1 diagnostic: 0.13137576 Norm of t2 vector: 0.75839643 P-energy: -1.85327430 Alpha-Beta: -1.43918369 Alpha-Alpha: -0.20864195 Beta-Beta: -0.20544866 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 15 1 1 -0.05576860 17 1 1 0.11916813 20 1 1 -0.05895795 30 1 1 0.06030218 Spin contamination 0.00000000 For full I/O caching in triples, increase memory by 148.01 Mwords to 3008.29 Mwords. RESULTS ======= Reference energy -534.176900241978 CABS relaxation correction to RHF -0.023393529558 New reference energy -534.200293771536 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.004275342316 RCCSD-F12a pair energy -2.218276358079 RCCSD-F12a correlation energy -2.222551700394 Triples (T) contribution -0.075463130375 Total correlation energy -2.298014830769 RHF-RCCSD-F12a energy -536.422845471930 RHF-RCCSD[T]-F12a energy -536.502677253623 RHF-RCCSD-T-F12a energy -536.497213784788 !RHF-RCCSD(T)-F12a energy -536.498308602305 Program statistics: Available memory in ccsd: 2859991902 Min. memory needed in ccsd: 535644263 Max. memory used in ccsd: 790373148 Max. memory used in cckext: 648771869 (13 integral passes) Max. memory used in cckint: 1303342140 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 14.35 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 960(1) T V H0 H01 AOSYM SMH MOLCAS OPER ABASIS 2 9 9.69 700 1000 520 2100 1001 2101 1002 2102 7360 GEOM BASIS MCVARS RHF BASIS RHF BASIS RHF F12ABS PROGRAMS * TOTAL F12A RHF INT RHF INT RHF INT CPU TIMES * 127741.28 127471.45 145.35 108.39 7.28 7.91 0.23 0.48 REAL TIME * 153102.06 SEC DISK USED * 228.62 GB SF USED * 172.10 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -536.49830860 -534.17690024 -534.03304265 -527.30892787 ********************************************************************************************************************************** Variable memory released