Primary working directories : /scratch/9495730 Secondary working directories : /scratch/9495730 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/methyl/2-mp/r/avtz/f12/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/methyl/2-mp/r/avtz/f12/ SHA1 : 2c68d29c09da70e1723824271fadde4bcd5f07a0 ARCHNAME : Linux/x86_64 FC : /users/software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/bin/intel64/ifort FCVERSION : 12.1.6 BLASLIB : -L/users/software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core /software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/compiler/lib/intel64/libimf.a /software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/compiler/lib/intel64/libirc.a id : kiku Nodes nprocs node118.steno.dcsc.ku.dk 3 Number of processes for MPI-2 version of Molpro: nprocs(total)= 4 nprocs(compute)= 3 nprocs(helper)= 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) Using customized tuning parameters: mindgm=20; mindgv=24; mindgc=8; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=sf geometry={angstrom H -2.0985955214 0.3866000537 1.5027522248 C -2.0790448789 -0.3388769282 0.6917334002 H -2.2676686789 -1.3297220507 1.1038814502 H -2.8753140582 -0.0999146159 -0.0126490459 C -0.7286302481 -0.3260694259 -0.006144219 C 0.4061304565 -0.5024151571 1.0041321963 H 0.1295859589 -1.3545189574 1.6294132457 H 0.3961535832 0.3738181394 1.6556931067 C 1.8163625591 -0.7312183346 0.4633420981 H 1.8389267803 -1.6403927668 -0.142005251 H 2.4594299947 -0.9336006438 1.3224044528 C 2.4049621409 0.4306950786 -0.3293141157 H 2.3595782862 1.3568133439 0.2452930158 H 1.8660389517 0.6034835075 -1.2600095065 H 3.4485363293 0.2362597563 -0.5765358382 C -0.6832486734 -1.3123562057 -1.1583217495 H -0.7009703137 -2.3296135517 -0.7681194866 H 0.2207985449 -1.1880929562 -1.7517908062 H -1.5447940969 -1.1778287613 -1.8110655579 O -0.5909417959 0.9836355332 -0.6885505697 O -0.6365203204 1.9956049427 0.1206879555 } 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= 0.00 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 21 Jun 2017 17:33:37 ********************************************************************************************************************************** LABEL * Linux-2.6.32-696.18.7.el6.x86_64/node118.steno.dcsc.ku.dk(x86_64) 64 bit mpp version DATE: 03-Apr-18 TIME: 14:50:52 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 1330000000 words, buffer space 230000 words SETTING BASIS = STO-3G Recomputing integrals since basis changed Using spherical harmonics Library entry H S STO-3G selected for orbital group 1 Library entry C S STO-3G selected for orbital group 2 Library entry C P STO-3G selected for orbital group 2 Library entry O S STO-3G selected for orbital group 12 Library entry O P STO-3G selected for orbital group 12 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 H 1.00 -3.965770796 0.730568224 2.839790148 2 C 6.00 -3.928825436 -0.640384587 1.307186682 3 H 1.00 -4.285272760 -2.512810507 2.086033622 4 H 1.00 -5.433556112 -0.188811261 -0.023903233 5 C 6.00 -1.376911620 -0.616181915 -0.011610891 6 C 6.00 0.767475336 -0.949427051 1.897534851 7 H 1.00 0.244881973 -2.559669869 3.079144789 8 H 1.00 0.748621778 0.706413906 3.128806529 9 C 6.00 3.432427792 -1.381802395 0.875589671 10 H 1.00 3.475067991 -3.099893077 -0.268351034 11 H 1.00 4.647649129 -1.764249533 2.498982251 12 C 6.00 4.544719803 0.813895745 -0.622313490 13 H 1.00 4.458956747 2.564005631 0.463536622 14 H 1.00 3.526302569 1.140418554 -2.381072890 15 H 1.00 6.516789217 0.446466235 -1.089494839 16 C 6.00 -1.291152872 -2.479993816 -2.188910879 17 H 1.00 -1.324641919 -4.402331605 -1.451535466 18 H 1.00 0.417248780 -2.245170306 -3.310404863 19 H 1.00 -2.919237773 -2.225773789 -3.422417910 20 O 8.00 -1.116718154 1.858801771 -1.301172004 21 O 8.00 -1.202849083 3.771146808 0.228067183 Bond lengths in Bohr (Angstrom) 1-2 2.056635590 2-3 2.059037658 2-4 2.059109817 2-5 2.872642848 5-6 2.890378038 ( 1.088324682) ( 1.089595801) ( 1.089633986) ( 1.520137125) ( 1.529522183) 5-16 2.867365446 5-20 2.802893638 6- 7 2.064506673 6- 8 2.063539358 6- 9 2.886744183 ( 1.517344444) ( 1.483227433) ( 1.092489879) ( 1.091977998) ( 1.527599230) 9-10 2.064522733 9-11 2.063596904 9-12 2.881318746 12-13 2.061385549 12-14 2.058403613 ( 1.092498378) ( 1.092008450) ( 1.524728212) ( 1.090838252) ( 1.089260279) 12-15 2.059689450 16-17 2.059181049 16-18 2.057067584 16-19 2.058355621 20-21 2.450113175 ( 1.089940715) ( 1.089671680) ( 1.088553283) ( 1.089234883) ( 1.296544052) Bond angles 1-2-3 108.73540436 1-2-4 108.80873694 1-2-5 110.63752132 2-5-6 110.78514099 2- 5-16 111.69688828 2- 5-20 107.52511636 3- 2- 4 108.50844023 3- 2- 5 109.57867857 4-2-5 110.52139149 5-6-7 106.27032133 5-6-8 107.14694313 5-6-9 117.92665153 5-16-17 109.53684936 5-16-18 111.38431041 5-16-19 110.55524866 5-20-21 113.50175290 6- 5-16 113.85506479 6- 5-20 109.68369903 6- 9-10 109.86894324 6- 9-11 107.03187523 6- 9-12 115.23152080 7- 6- 8 106.38236346 7- 6- 9 108.63139885 8- 6- 9 109.86798969 9-12-13 110.92037088 9-12-14 111.96727551 9-12-15 110.58450979 10- 9-11 105.63460472 10- 9-12 109.76385660 11- 9-12 108.83653811 13-12-14 107.14655005 13-12-15 108.10549840 14-12-15 107.95131359 16- 5-20 102.81653127 17-16-18 108.37912049 17-16-19 108.48328307 18-16-19 108.42626478 NUCLEAR CHARGE: 65 NUMBER OF PRIMITIVE AOS: 159 NUMBER OF SYMMETRY AOS: 159 NUMBER OF CONTRACTIONS: 53 ( 53A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 45 ( 45A ) NUCLEAR REPULSION ENERGY 421.97789327 Eigenvalues of metric 1 0.198E+00 0.208E+00 0.222E+00 0.228E+00 0.260E+00 0.310E+00 0.344E+00 0.353E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 6.816 MB (compressed) written to integral file ( 74.4%) Node minimum: 2.097 MB, node maximum: 2.359 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 342009. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 342009 RECORD LENGTH: 524288 Memory used in sort: 0.90 MW SORT1 READ 1129737. AND WROTE 323364. INTEGRALS IN 1 RECORDS. CPU TIME: 0.03 SEC, REAL TIME: 0.06 SEC SORT2 READ 973395. AND WROTE 1024596. INTEGRALS IN 27 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 SEC Node minimum: 341055. Node maximum: 342009. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.23 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER PROGRAMS * TOTAL INT CPU TIMES * 0.63 0.52 REAL TIME * 1.30 SEC DISK USED * 16.48 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 33+ 32- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.30E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 33 Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -379.59213452 1113.913999 -0.03501 -1.86771 0.07989 0 start 2 0.000D+00 0.674D-02 -379.65520953 1112.104446 -0.03787 -1.14023 0.34428 1 diag,B 3 0.107D-01 0.235D-02 -379.66641489 1111.421716 -0.03501 -0.94044 0.27157 2 diag,B 4 0.362D-02 0.125D-02 -379.67397735 1111.157325 -0.03503 -0.78355 0.27409 3 diag,B 5 0.339D-02 0.838D-03 -379.67828622 1111.092336 -0.03614 -0.73358 0.27549 4 diag,B 6 0.275D-02 0.532D-03 -379.68069063 1111.021182 -0.03912 -0.70550 0.27218 5 diag,B 7 0.355D-02 0.122D-03 -379.68069467 1111.072804 -0.03973 -0.70173 0.28268 6 fixocc 8 0.334D-03 0.816D-04 -379.68071554 1111.054500 -0.03968 -0.70095 0.27833 7 diag,B 9 0.389D-03 0.142D-04 -379.68071620 1111.058237 -0.03950 -0.70131 0.27903 8 diag,B 10 0.640D-04 0.370D-05 -379.68071625 1111.057486 -0.03940 -0.70138 0.27889 9 orth 11 0.181D-04 0.197D-05 -379.68071627 1111.057785 -0.03937 -0.70135 0.27898 9 diag,B 12 0.706D-05 0.133D-05 -379.68071631 1111.057725 -0.03936 -0.70134 0.27897 0 orth Final alpha occupancy: 33 Final beta occupancy: 32 !RHF STATE 1.1 Energy -379.680716306929 Nuclear energy 421.97789327 One-electron energy -1357.18747230 Two-electron energy 555.52886272 Virial quotient -1.00892807 !RHF STATE 1.1 Dipole moment -0.03936113 -0.70133924 0.27896841 Dipole moment /Debye -0.10003947 -1.78250977 0.70902054 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.330104 -20.320313 -11.110109 -11.049755 -11.047808 -11.047387 -11.046752 -11.032891 -1.446908 -1.105727 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.018891 -0.972443 -0.912444 -0.898202 -0.791210 -0.703947 -0.629708 -0.614724 -0.587291 -0.568481 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.550424 -0.529857 -0.518793 -0.507163 -0.495672 -0.489739 -0.471255 -0.455747 -0.442381 -0.422447 31.1 32.1 33.1 34.1 35.1 -0.397648 -0.327597 -0.442082 0.480046 0.574114 HOMO 33.1 -0.442082 = -12.0297eV LUMO 34.1 0.480046 = 13.0627eV LUMO-HOMO 0.922128 = 25.0924eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.23 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 4 0.72 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL RHF INT CPU TIMES * 0.79 0.15 0.52 REAL TIME * 1.71 SEC DISK USED * 59.71 MB SF USED * 0.01 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING BASIS = VDZ Recomputing integrals since basis changed Using spherical harmonics Library entry H S cc-pVDZ selected for orbital group 1 Library entry H P cc-pVDZ selected for orbital group 1 Library entry C S cc-pVDZ selected for orbital group 2 Library entry C P cc-pVDZ selected for orbital group 2 Library entry C D cc-pVDZ selected for orbital group 2 Library entry O S cc-pVDZ selected for orbital group 12 Library entry O P cc-pVDZ selected for orbital group 12 Library entry O D cc-pVDZ selected for orbital group 12 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 H 1.00 -3.965770796 0.730568224 2.839790148 2 C 6.00 -3.928825436 -0.640384587 1.307186682 3 H 1.00 -4.285272760 -2.512810507 2.086033622 4 H 1.00 -5.433556112 -0.188811261 -0.023903233 5 C 6.00 -1.376911620 -0.616181915 -0.011610891 6 C 6.00 0.767475336 -0.949427051 1.897534851 7 H 1.00 0.244881973 -2.559669869 3.079144789 8 H 1.00 0.748621778 0.706413906 3.128806529 9 C 6.00 3.432427792 -1.381802395 0.875589671 10 H 1.00 3.475067991 -3.099893077 -0.268351034 11 H 1.00 4.647649129 -1.764249533 2.498982251 12 C 6.00 4.544719803 0.813895745 -0.622313490 13 H 1.00 4.458956747 2.564005631 0.463536622 14 H 1.00 3.526302569 1.140418554 -2.381072890 15 H 1.00 6.516789217 0.446466235 -1.089494839 16 C 6.00 -1.291152872 -2.479993816 -2.188910879 17 H 1.00 -1.324641919 -4.402331605 -1.451535466 18 H 1.00 0.417248780 -2.245170306 -3.310404863 19 H 1.00 -2.919237773 -2.225773789 -3.422417910 20 O 8.00 -1.116718154 1.858801771 -1.301172004 21 O 8.00 -1.202849083 3.771146808 0.228067183 Bond lengths in Bohr (Angstrom) 1-2 2.056635590 2-3 2.059037658 2-4 2.059109817 2-5 2.872642848 5-6 2.890378038 ( 1.088324682) ( 1.089595801) ( 1.089633986) ( 1.520137125) ( 1.529522183) 5-16 2.867365446 5-20 2.802893638 6- 7 2.064506673 6- 8 2.063539358 6- 9 2.886744183 ( 1.517344444) ( 1.483227433) ( 1.092489879) ( 1.091977998) ( 1.527599230) 9-10 2.064522733 9-11 2.063596904 9-12 2.881318746 12-13 2.061385549 12-14 2.058403613 ( 1.092498378) ( 1.092008450) ( 1.524728212) ( 1.090838252) ( 1.089260279) 12-15 2.059689450 16-17 2.059181049 16-18 2.057067584 16-19 2.058355621 20-21 2.450113175 ( 1.089940715) ( 1.089671680) ( 1.088553283) ( 1.089234883) ( 1.296544052) Bond angles 1-2-3 108.73540436 1-2-4 108.80873694 1-2-5 110.63752132 2-5-6 110.78514099 2- 5-16 111.69688828 2- 5-20 107.52511636 3- 2- 4 108.50844023 3- 2- 5 109.57867857 4-2-5 110.52139149 5-6-7 106.27032133 5-6-8 107.14694313 5-6-9 117.92665153 5-16-17 109.53684936 5-16-18 111.38431041 5-16-19 110.55524866 5-20-21 113.50175290 6- 5-16 113.85506479 6- 5-20 109.68369903 6- 9-10 109.86894324 6- 9-11 107.03187523 6- 9-12 115.23152080 7- 6- 8 106.38236346 7- 6- 9 108.63139885 8- 6- 9 109.86798969 9-12-13 110.92037088 9-12-14 111.96727551 9-12-15 110.58450979 10- 9-11 105.63460472 10- 9-12 109.76385660 11- 9-12 108.83653811 13-12-14 107.14655005 13-12-15 108.10549840 14-12-15 107.95131359 16- 5-20 102.81653127 17-16-18 108.37912049 17-16-19 108.48328307 18-16-19 108.42626478 NUCLEAR CHARGE: 65 NUMBER OF PRIMITIVE AOS: 307 NUMBER OF SYMMETRY AOS: 299 NUMBER OF CONTRACTIONS: 177 ( 177A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 45 ( 45A ) NUCLEAR REPULSION ENERGY 421.97789327 Eigenvalues of metric 1 0.202E-02 0.319E-02 0.393E-02 0.412E-02 0.603E-02 0.796E-02 0.122E-01 0.145E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 471.859 MB (compressed) written to integral file ( 46.8%) Node minimum: 156.762 MB, node maximum: 158.073 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 41367378. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 3 SEGMENT LENGTH: 15995235 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 126072462. AND WROTE 37970380. INTEGRALS IN 110 RECORDS. CPU TIME: 1.91 SEC, REAL TIME: 2.50 SEC SORT2 READ 114001970. AND WROTE 124086381. INTEGRALS IN 1809 RECORDS. CPU TIME: 0.67 SEC, REAL TIME: 1.06 SEC Node minimum: 41356876. Node maximum: 41367378. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.30 500 610 700 900 950 970 1001 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 5 0.79 700 1000 520 2100 1001 GEOM BASIS MCVARS RHF BASIS PROGRAMS * TOTAL INT RHF INT CPU TIMES * 8.00 7.20 0.15 0.52 REAL TIME * 10.30 SEC DISK USED * 1.86 GB SF USED * 0.01 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 33+ 32- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.30E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 177 Previous basis size: 53 Previous occupation: 33 Previous closed-shells: 32 Previous core-orbitals: 8 Present occupation: 33 Present closed-shells: 32 Present core-orbitals: 8 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999840 < 2.1| 2.1> = 0.999839 < 3.1| 3.1> = 0.999829 < 4.1| 4.1> = 0.999829 < 5.1| 5.1> = 0.999829 < 6.1| 6.1> = 0.999829 < 7.1| 7.1> = 0.999829 < 8.1| 8.1> = 0.999829 < 9.1| 9.1> = 0.999542 <10.1|10.1> = 0.999661 <11.1|11.1> = 0.999778 <12.1|12.1> = 0.999671 <13.1|13.1> = 0.999872 <14.1|14.1> = 0.999858 <15.1|15.1> = 0.999749 <16.1|16.1> = 0.999219 <17.1|17.1> = 0.998936 <18.1|18.1> = 0.999135 <19.1|19.1> = 0.998820 <20.1|20.1> = 0.999152 <21.1|21.1> = 0.999022 <22.1|22.1> = 0.999372 <23.1|23.1> = 0.998860 <24.1|24.1> = 0.998168 <25.1|25.1> = 0.998566 <26.1|26.1> = 0.998622 <27.1|27.1> = 0.998630 <28.1|28.1> = 0.998907 <29.1|29.1> = 0.998996 <30.1|30.1> = 0.998934 <31.1|31.1> = 0.998313 <32.1|32.1> = 0.996010 <33.1|33.1> = 0.994973 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -383.99220482 1115.216648 -0.03744 -0.72862 0.31014 0 start 2 0.000D+00 0.109D-01 -384.37204709 1108.525918 -0.03126 -0.63846 0.23482 1 diag,B 3 0.189D-01 0.230D-02 -384.40122117 1108.511383 -0.05424 -0.83530 0.28563 2 diag,B 4 0.559D-02 0.683D-03 -384.40523056 1108.219347 -0.05655 -0.86660 0.28760 3 diag,B 5 0.174D-02 0.261D-03 -384.40612043 1108.195265 -0.06146 -0.91143 0.29601 4 diag,B 6 0.673D-03 0.113D-03 -384.40635126 1108.201024 -0.06260 -0.93583 0.29584 5 diag,B 7 0.377D-03 0.431D-04 -384.40638572 1108.207277 -0.06284 -0.94223 0.29795 6 diag,B 8 0.106D-03 0.210D-04 -384.40640209 1108.207221 -0.06272 -0.94688 0.29723 7 orth 9 0.671D-04 0.131D-04 -384.40640818 1108.211822 -0.06258 -0.94859 0.29757 8 diag,B 10 0.348D-04 0.718D-05 -384.40641088 1108.208722 -0.06246 -0.94960 0.29747 9 diag,B 11 0.293D-04 0.260D-05 -384.40641116 1108.208361 -0.06244 -0.94985 0.29743 9 diag,B 12 0.112D-04 0.632D-06 -384.40641117 1108.208052 -0.06244 -0.94988 0.29740 9 diag,B 13 0.216D-05 0.264D-06 -384.40641117 1108.208054 -0.06245 -0.94991 0.29738 0 orth Final alpha occupancy: 33 Final beta occupancy: 32 !RHF STATE 1.1 Energy -384.406411173872 Nuclear energy 421.97789327 One-electron energy -1360.48833120 Two-electron energy 554.10402676 Virial quotient -1.00028514 !RHF STATE 1.1 Dipole moment -0.06244723 -0.94990593 0.29738415 Dipole moment /Debye -0.15871463 -2.41426191 0.75582560 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.641948 -20.634773 -11.299914 -11.231429 -11.229949 -11.228441 -11.226915 -11.213486 -1.539598 -1.175564 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.072477 -1.027219 -0.953904 -0.935381 -0.829530 -0.765369 -0.684217 -0.666792 -0.663646 -0.614752 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.596580 -0.580507 -0.566958 -0.553731 -0.543871 -0.538765 -0.512555 -0.497739 -0.480527 -0.468780 31.1 32.1 33.1 34.1 35.1 -0.451284 -0.442337 -0.542404 0.172664 0.204628 HOMO 33.1 -0.542404 = -14.7596eV LUMO 34.1 0.172664 = 4.6984eV LUMO-HOMO 0.715068 = 19.4580eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.30 500 610 700 900 950 970 1001 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 6 1.71 700 1000 520 2100 1001 2101 GEOM BASIS MCVARS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT CPU TIMES * 13.95 5.96 7.20 0.15 0.52 REAL TIME * 16.64 SEC DISK USED * 1.88 GB SF USED * 0.13 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING BASIS = VDZ-F12 Recomputing integrals since basis changed Using spherical harmonics Library entry H S cc-pVDZ-F12 selected for orbital group 1 Library entry H P cc-pVDZ-F12 selected for orbital group 1 Library entry C S cc-pVDZ-F12 selected for orbital group 2 Library entry C P cc-pVDZ-F12 selected for orbital group 2 Library entry C D cc-pVDZ-F12 selected for orbital group 2 Library entry O S cc-pVDZ-F12 selected for orbital group 12 Library entry O P cc-pVDZ-F12 selected for orbital group 12 Library entry O D cc-pVDZ-F12 selected for orbital group 12 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 H 1.00 -3.965770796 0.730568224 2.839790148 2 C 6.00 -3.928825436 -0.640384587 1.307186682 3 H 1.00 -4.285272760 -2.512810507 2.086033622 4 H 1.00 -5.433556112 -0.188811261 -0.023903233 5 C 6.00 -1.376911620 -0.616181915 -0.011610891 6 C 6.00 0.767475336 -0.949427051 1.897534851 7 H 1.00 0.244881973 -2.559669869 3.079144789 8 H 1.00 0.748621778 0.706413906 3.128806529 9 C 6.00 3.432427792 -1.381802395 0.875589671 10 H 1.00 3.475067991 -3.099893077 -0.268351034 11 H 1.00 4.647649129 -1.764249533 2.498982251 12 C 6.00 4.544719803 0.813895745 -0.622313490 13 H 1.00 4.458956747 2.564005631 0.463536622 14 H 1.00 3.526302569 1.140418554 -2.381072890 15 H 1.00 6.516789217 0.446466235 -1.089494839 16 C 6.00 -1.291152872 -2.479993816 -2.188910879 17 H 1.00 -1.324641919 -4.402331605 -1.451535466 18 H 1.00 0.417248780 -2.245170306 -3.310404863 19 H 1.00 -2.919237773 -2.225773789 -3.422417910 20 O 8.00 -1.116718154 1.858801771 -1.301172004 21 O 8.00 -1.202849083 3.771146808 0.228067183 Bond lengths in Bohr (Angstrom) 1-2 2.056635590 2-3 2.059037658 2-4 2.059109817 2-5 2.872642848 5-6 2.890378038 ( 1.088324682) ( 1.089595801) ( 1.089633986) ( 1.520137125) ( 1.529522183) 5-16 2.867365446 5-20 2.802893638 6- 7 2.064506673 6- 8 2.063539358 6- 9 2.886744183 ( 1.517344444) ( 1.483227433) ( 1.092489879) ( 1.091977998) ( 1.527599230) 9-10 2.064522733 9-11 2.063596904 9-12 2.881318746 12-13 2.061385549 12-14 2.058403613 ( 1.092498378) ( 1.092008450) ( 1.524728212) ( 1.090838252) ( 1.089260279) 12-15 2.059689450 16-17 2.059181049 16-18 2.057067584 16-19 2.058355621 20-21 2.450113175 ( 1.089940715) ( 1.089671680) ( 1.088553283) ( 1.089234883) ( 1.296544052) Bond angles 1-2-3 108.73540436 1-2-4 108.80873694 1-2-5 110.63752132 2-5-6 110.78514099 2- 5-16 111.69688828 2- 5-20 107.52511636 3- 2- 4 108.50844023 3- 2- 5 109.57867857 4-2-5 110.52139149 5-6-7 106.27032133 5-6-8 107.14694313 5-6-9 117.92665153 5-16-17 109.53684936 5-16-18 111.38431041 5-16-19 110.55524866 5-20-21 113.50175290 6- 5-16 113.85506479 6- 5-20 109.68369903 6- 9-10 109.86894324 6- 9-11 107.03187523 6- 9-12 115.23152080 7- 6- 8 106.38236346 7- 6- 9 108.63139885 8- 6- 9 109.86798969 9-12-13 110.92037088 9-12-14 111.96727551 9-12-15 110.58450979 10- 9-11 105.63460472 10- 9-12 109.76385660 11- 9-12 108.83653811 13-12-14 107.14655005 13-12-15 108.10549840 14-12-15 107.95131359 16- 5-20 102.81653127 17-16-18 108.37912049 17-16-19 108.48328307 18-16-19 108.42626478 NUCLEAR CHARGE: 65 NUMBER OF PRIMITIVE AOS: 471 NUMBER OF SYMMETRY AOS: 455 NUMBER OF CONTRACTIONS: 357 ( 357A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 45 ( 45A ) NUCLEAR REPULSION ENERGY 421.97789327 Eigenvalues of metric 1 0.322E-04 0.674E-04 0.973E-04 0.136E-03 0.179E-03 0.246E-03 0.279E-03 0.345E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 8449.425 MB (compressed) written to integral file ( 47.7%) Node minimum: 2788.688 MB, node maximum: 2832.990 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 680630853. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 22 SEGMENT LENGTH: 31997262 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 2216089298. AND WROTE 623208850. INTEGRALS IN 1796 RECORDS. CPU TIME: 31.71 SEC, REAL TIME: 40.48 SEC SORT2 READ 1873309019. AND WROTE 2041828656. INTEGRALS IN 31914 RECORDS. CPU TIME: 10.98 SEC, REAL TIME: 16.59 SEC Node minimum: 680588251. Node maximum: 680630853. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 17.84 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 7 2.15 700 1000 520 2100 1001 2101 1002 GEOM BASIS MCVARS RHF BASIS RHF BASIS PROGRAMS * TOTAL INT RHF INT RHF INT CPU TIMES * 84.58 70.62 5.96 7.20 0.15 0.52 REAL TIME * 103.82 SEC DISK USED * 30.87 GB SF USED * 0.13 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 33+ 32- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.30E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 357 Previous basis size: 177 Previous occupation: 33 Previous closed-shells: 32 Previous core-orbitals: 8 Present occupation: 33 Present closed-shells: 32 Present core-orbitals: 8 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999998 < 2.1| 2.1> = 0.999998 < 3.1| 3.1> = 0.999999 < 4.1| 4.1> = 0.999999 < 5.1| 5.1> = 0.999999 < 6.1| 6.1> = 0.999999 < 7.1| 7.1> = 0.999999 < 8.1| 8.1> = 0.999999 < 9.1| 9.1> = 0.999949 <10.1|10.1> = 0.999951 <11.1|11.1> = 0.999951 <12.1|12.1> = 0.999950 <13.1|13.1> = 0.999956 <14.1|14.1> = 0.999954 <15.1|15.1> = 0.999951 <16.1|16.1> = 0.999924 <17.1|17.1> = 0.999920 <18.1|18.1> = 0.999891 <19.1|19.1> = 0.999914 <20.1|20.1> = 0.999924 <21.1|21.1> = 0.999917 <22.1|22.1> = 0.999911 <23.1|23.1> = 0.999923 <24.1|24.1> = 0.999907 <25.1|25.1> = 0.999926 <26.1|26.1> = 0.999923 <27.1|27.1> = 0.999912 <28.1|28.1> = 0.999901 <29.1|29.1> = 0.999886 <30.1|30.1> = 0.999885 <31.1|31.1> = 0.999876 <32.1|32.1> = 0.999846 <33.1|33.1> = 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 -384.46869219 1108.207904 -0.06148 -0.95187 0.29729 0 start 2 0.000D+00 0.274D-02 -384.50395926 1108.687104 -0.04993 -0.93716 0.27752 1 diag,B 3 0.900D-02 0.419D-03 -384.50587973 1108.446455 -0.04506 -0.94129 0.27984 2 diag,B 4 0.204D-02 0.824D-04 -384.50606081 1108.433866 -0.04244 -0.95455 0.28575 3 diag,B 5 0.472D-03 0.251D-04 -384.50608084 1108.386115 -0.04143 -0.96106 0.28678 4 diag,B 6 0.133D-03 0.889D-05 -384.50608290 1108.389703 -0.04120 -0.96356 0.28831 5 diag,B 7 0.462D-04 0.327D-05 -384.50608317 1108.389650 -0.04112 -0.96460 0.28823 6 diag,B 8 0.179D-04 0.135D-05 -384.50608324 1108.389552 -0.04110 -0.96500 0.28836 7 orth 9 0.845D-05 0.474D-06 -384.50608326 1108.389844 -0.04111 -0.96500 0.28836 0 orth Final alpha occupancy: 33 Final beta occupancy: 32 !RHF STATE 1.1 Energy -384.506083256191 Nuclear energy 421.97789327 One-electron energy -1360.67889866 Two-electron energy 554.19492214 Virial quotient -1.00086672 !RHF STATE 1.1 Dipole moment -0.04110947 -0.96500316 0.28836283 Dipole moment /Debye -0.10448300 -2.45263272 0.73289720 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.643818 -20.637858 -11.300803 -11.225805 -11.225087 -11.222545 -11.221541 -11.207239 -1.537990 -1.175161 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.072080 -1.026837 -0.953493 -0.934981 -0.829704 -0.766917 -0.685391 -0.670195 -0.664783 -0.616211 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.597989 -0.581936 -0.568441 -0.555728 -0.545287 -0.540105 -0.514060 -0.499325 -0.482020 -0.470358 31.1 32.1 33.1 34.1 35.1 -0.452866 -0.445091 -0.545914 0.045214 0.053448 HOMO 33.1 -0.545914 = -14.8551eV LUMO 34.1 0.045214 = 1.2303eV LUMO-HOMO 0.591129 = 16.0854eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 17.84 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 8 5.77 700 1000 520 2100 1001 2101 1002 2102 GEOM BASIS MCVARS RHF BASIS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT RHF INT CPU TIMES * 171.63 87.05 70.62 5.96 7.20 0.15 0.52 REAL TIME * 197.33 SEC DISK USED * 30.93 GB SF USED * 0.51 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * CCSD (Restricted open-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Density fitting integral evaluation by F.R. Manby, 2003,2007, G. Knizia, 2010 Basis set CC-PVDZ/JKFIT generated. Number of basis functions: 859 Basis set CC-PVDZ-F12/OPTRI generated. Number of basis functions: 814 Basis set AUG-CC-PVDZ/MP2FIT generated. Number of basis functions: 875 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.30D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 8 ( 8 ) Number of closed-shell orbitals: 24 ( 24 ) Number of active orbitals: 1 ( 1 ) Number of external orbitals: 324 ( 324 ) For full I/O caching in triples, increase memory by 93.02 Mwords to 1423.30 Mwords. Number of N-1 electron functions: 49 Number of N-2 electron functions: 1176 Number of singly external CSFs: 15925 Number of doubly external CSFs: 93701400 Total number of CSFs: 93717325 Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Integral transformation finished. Total CPU: 240.23 sec, npass= 1 Memory used: 662.18 MW Geminal basis: OPTFULL GEM_TYPE=SLATER BETA=0.9 NGEM=6 Optimizing Gaussian exponents for each gem_beta Geminal optimization for beta= 0.9000 Weight function: m=0, omega= 1.3652 Augmented Hessian optimization of geminal fit. Trust ratio= 0.40000 Convergence reached after 14 iterations. Final gradient= 1.69D-17, Step= 1.01D-07, Delta= 1.32D-09 Alpha: 0.16713 0.72638 2.57315 8.59263 32.33955 179.26007 Coeff: 0.29008 0.30523 0.17630 0.10448 0.06448 0.03994 WFN_F12=FIX,EG DECOUPLE_EXPL=F HYBRID=0 NOX=F SEMIINT_F12=T CORE_SINGLES=F AO(A)-basis ORBITAL loaded. Number of functions: 357 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 814 DF-basis CC-PVDZ/JKFIT loaded. Number of functions: 859 Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 THRSW= 1.00D-05 THROV= 1.00D-12 THRF12= 1.00D-08 CPU time for one-electron matrices 15.48 sec Construction of ABS: Pseudo-inverse stability 1.72E-10 Smallest eigenvalue of S 2.33E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.56E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 2.33E-05 (threshold= 2.33E-05, 0 functions deleted, 814 kept) Construction of CABS: Pseudo-inverse stability 6.93E-10 Smallest eigenvalue of S 1.65E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.65E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.65E-06 (threshold= 1.65E-06, 0 functions deleted, 814 kept) CPU time for basis constructions 1.32 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 1.67 sec TOTAL ALPHA BETA Singles Contributions MO -0.004426302 -0.002201188 -0.002225114 Singles Contributions CABS -0.017589730 -0.008825023 -0.008764706 Pure DF-RHF relaxation -0.017293234 CPU time for singles 4.94 sec AO(A)-basis ORBITAL loaded. Number of functions: 357 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 814 DF-basis AUG-CC-PVDZ/MP2FIT loaded. Number of functions: 875 Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 THRSW= 1.00D-05 THROV= 1.00D-12 THRF12= 1.00D-08 CPU time for transformed integrals 323.65 sec CPU time for F12 matrices 95.74 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 1.41947214 -1.65892017 -386.18229666 -1.6762E+00 4.17E-01 4.10 1 1 1 0 0 2 1.41941976 -1.65827463 -386.18165112 6.4554E-04 1.44E-04 23.97 0 0 0 1 1 3 1.41975051 -1.65867885 -386.18205534 -4.0422E-04 1.24E-06 47.50 0 0 0 2 2 4 1.41975777 -1.65868149 -386.18205798 -2.6480E-06 7.16E-09 73.91 0 0 0 3 3 5 1.41975861 -1.65868151 -386.18205800 -1.5197E-08 7.52E-11 103.03 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.42257738 -1.66761434 -386.19099083 -8.9329E-03 4.05E-04 126.28 1 1 1 1 1 7 1.42257512 -1.66761542 -386.19099191 -1.0740E-06 1.81E-08 153.16 1 1 1 2 2 8 1.42257552 -1.66761526 -386.19099175 1.6167E-07 4.88E-11 182.81 1 1 1 3 3 CPU time for iterative RMP2-F12 182.81 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.278877384 -0.245308830 -0.018061942 -0.015506612 RMP2-F12/3*C(FIX) -0.269943636 -0.238723265 -0.016839322 -0.014381049 RMP2-F12/3*C(DX) -0.272507361 -0.241181178 -0.016909993 -0.014416190 RMP2-F12/3*C(FIX,DX) -0.294307308 -0.262791633 -0.017139658 -0.014376017 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.384311570 -1.047742318 -0.171422136 -0.165147116 RMP2-F12/3C(FIX) -1.663188954 -1.293051148 -0.189484078 -0.180653728 RMP2-F12/3*C(FIX) -1.654255206 -1.286465584 -0.188261458 -0.179528164 RMP2-F12/3*C(DX) -1.656818931 -1.288923496 -0.188332129 -0.179563306 RMP2-F12/3*C(FIX,DX) -1.678618878 -1.310533951 -0.188561794 -0.179523133 Reference energy -384.506083256192 CABS relaxation correction to RHF -0.017293234339 New reference energy -384.523376490530 RMP2-F12 singles (MO) energy -0.004426302040 RMP2-F12 pair energy -1.663188953614 RMP2-F12 correlation energy -1.667615255654 RMP2-F12/3C(FIX) energy -386.190991746184 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.41501380 -1.38378891 -385.88987217 -1.38378891 -0.00479554 0.18D-04 0.18D-02 1 1 912.84 2 1.41922207 -1.38894599 -385.89502924 -0.00515708 -0.00000576 0.55D-06 0.22D-05 2 2 939.76 3 1.41930734 -1.38900190 -385.89508516 -0.00005591 -0.00000004 0.24D-07 0.92D-08 3 3 967.30 4 1.41930811 -1.38900161 -385.89508487 0.00000029 0.00000000 0.71D-09 0.11D-09 4 4 996.41 Norm of t1 vector: 0.03762587 S-energy: -0.00365839 T1 diagnostic: 0.00046877 Norm of t2 vector: 0.64644598 P-energy: -1.38534323 Alpha-Beta: -1.04930012 Alpha-Alpha: -0.17133056 Beta-Beta: -0.16471254 Spin contamination 0.00000000 Reference energy -384.523376490530 RHF-RMP2 correlation energy -1.389001611412 !RHF-RMP2 energy -385.912378101942 (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 1.42813570 -1.38484262 -385.89092587 -1.38484262 -0.04126093 0.88D-02 0.76D-02 1 1 2306.69 2 1.46470774 -1.42167753 -385.92776078 -0.03683491 -0.00415977 0.70D-03 0.11D-02 2 2 3646.69 3 1.48458171 -1.43084659 -385.93692985 -0.00916907 -0.00084910 0.65D-03 0.83D-04 3 3 4960.06 4 1.49687949 -1.43443865 -385.94052191 -0.00359206 -0.00028945 0.22D-03 0.29D-04 4 4 6269.10 5 1.50849741 -1.43597840 -385.94206166 -0.00153975 -0.00008555 0.74D-04 0.69D-05 5 5 7578.16 6 1.51716268 -1.43674452 -385.94282777 -0.00076611 -0.00001172 0.59D-05 0.22D-05 6 6 8888.46 7 1.51983899 -1.43697659 -385.94305985 -0.00023207 -0.00000166 0.93D-06 0.29D-06 6 1 10199.32 8 1.52008511 -1.43697508 -385.94305834 0.00000151 -0.00000033 0.15D-06 0.73D-07 6 3 11508.41 9 1.52033432 -1.43701094 -385.94309419 -0.00003586 -0.00000006 0.39D-07 0.86D-08 6 2 12816.76 10 1.52034430 -1.43700931 -385.94309257 0.00000163 -0.00000001 0.71D-08 0.20D-08 6 4 14126.38 11 1.52035669 -1.43700748 -385.94309074 0.00000183 0.00000000 0.20D-08 0.41D-09 6 5 15436.25 12 1.52035306 -1.43700529 -385.94308855 0.00000219 0.00000000 0.97D-09 0.89D-10 6 6 16744.18 13 1.52035043 -1.43700443 -385.94308769 0.00000086 0.00000000 0.66D-09 0.38D-10 6 1 18057.16 Norm of t1 vector: 0.22382094 S-energy: -0.00433185 T1 diagnostic: 0.02207380 D1 diagnostic: 0.13352564 Norm of t2 vector: 0.68575114 P-energy: -1.43267258 Alpha-Beta: -1.12188057 Alpha-Alpha: -0.15674656 Beta-Beta: -0.15404545 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 11 1 1 0.08787734 12 1 1 -0.07773428 13 1 1 0.05048173 14 1 1 -0.05540704 15 1 1 0.05318228 18 1 1 0.05453992 23 1 1 0.07786475 Spin contamination 0.00000000 For full I/O caching in triples, increase memory by 227.69 Mwords to 1557.97 Mwords. RESULTS ======= Reference energy -384.506083256192 CABS relaxation correction to RHF -0.017293234339 New reference energy -384.523376490530 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.004331849842 RCCSD-F12a pair energy -1.702321471066 RCCSD-F12a correlation energy -1.706653320908 Triples (T) contribution -0.057150900805 Total correlation energy -1.763804221713 RHF-RCCSD-F12a energy -386.230029811439 RHF-RCCSD[T]-F12a energy -386.290690034442 RHF-RCCSD-T-F12a energy -386.286496293464 !RHF-RCCSD(T)-F12a energy -386.287180712244 Program statistics: Available memory in ccsd: 1329994650 Min. memory needed in ccsd: 257323682 Max. memory used in ccsd: 378368707 Max. memory used in cckext: 306488757 (13 integral passes) Max. memory used in cckint: 662176354 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 17.85 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 960(1) T V H0 H01 AOSYM SMH MOLCAS OPER ABASIS 2 9 7.30 700 1000 520 2100 1001 2101 1002 2102 7360 GEOM BASIS MCVARS RHF BASIS RHF BASIS RHF F12ABS PROGRAMS * TOTAL F12A RHF INT RHF INT RHF INT CPU TIMES * 54691.94 54520.31 87.05 70.62 5.96 7.20 0.15 0.52 REAL TIME * 55873.28 SEC DISK USED * 66.66 GB SF USED * 84.35 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -386.28718071 -384.50608326 -384.40641117 -379.68071631 ********************************************************************************************************************************** Variable memory released