Primary working directories : /scratch/8115377 Secondary working directories : /scratch/8115377 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/23-hp/ss/r/avtz/f12/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/23-hp/ss/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 node118.steno.dcsc.ku.dk 7 Number of processes for MPI-2 version of Molpro: nprocs(total)= 8 nprocs(compute)= 7 nprocs(helper)= 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) Using customized tuning parameters: mindgm=20; mindgv=20; mindgc=8; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=sf geometry={angstrom H -0.8463316032 -0.4758827674 2.2891071999 C 0.1687588492 -0.6528686777 1.9362185488 H 0.7950284858 0.1835763377 2.2439741469 H 0.547271806 -1.5582172396 2.4061152846 C 0.1636054015 -0.8086430047 0.4297822125 H -0.3687942444 -1.7216723661 0.1475647273 C -0.5124607248 0.3440718414 -0.3278701863 H -0.3218338699 0.2133865411 -1.3922165042 C -0.1908592938 1.7597084073 0.1131167606 H -0.4446138993 1.8826792668 1.1674441449 H -0.8520931634 2.4261355997 -0.4429567268 C 1.2600253103 2.1593734697 -0.1338905372 H 1.5366378904 2.0030699126 -1.176903142 H 1.9504310121 1.5791453281 0.4745107654 H 1.4009990963 3.2139585752 0.0988940736 O 1.5292550218 -0.9410512957 0.0582893951 O 1.5991615586 -1.2979079295 -1.3174052079 H 1.7860753786 -2.2408388394 -1.2638491754 O -1.9512837681 0.198339973 -0.1419309405 O -2.4372322437 -0.8127741325 -0.8009608391 } basis=sto-3g rhf basis=vdz rhf basis=vdz-f12 rhf rccsd(t)-f12a,gem_beta=0.9 Variables initialized (766), CPU time= 0.01 sec Commands initialized (545), CPU time= 0.01 sec, 513 directives. Default parameters read. Elapsed time= 0.18 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University College Cardiff Consultants Limited, 2008 Version 2012.1 linked 19 Dec 2012 23:57:02 ********************************************************************************************************************************** LABEL * Linux-2.6.32-696.10.3.el6.x86_64/node118.steno.dcsc.ku.dk(x86_64) 64 bit mpp version DATE: 16-Nov-17 TIME: 10:52:29 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 1950000000 words, buffer space 230000 words SETTING BASIS = STO-3G Recomputing integrals since basis changed Using spherical harmonics Library entry 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 -1.599334946 -0.899288101 4.325785693 2 C 6.00 0.318908007 -1.233743001 3.658922788 3 H 1.00 1.502386105 0.346909002 4.240496584 4 H 1.00 1.034193833 -2.944603836 4.546898929 5 C 6.00 0.309169402 -1.528113817 0.812170678 6 H 1.00 -0.696920121 -3.253489260 0.278856921 7 C 6.00 -0.968410423 0.650201550 -0.619584859 8 H 1.00 -0.608177874 0.403242123 -2.630907909 9 C 6.00 -0.360671795 3.325366961 0.213759698 10 H 1.00 -0.840198504 3.557748208 2.206149708 11 H 1.00 -1.610222717 4.584731841 -0.837066902 12 C 6.00 2.381102755 4.080624473 -0.253016447 13 H 1.00 2.903824776 3.785253557 -2.224024622 14 H 1.00 3.685780451 2.984152192 0.896695393 15 H 1.00 2.647504602 6.073501505 0.186882715 16 O 8.00 2.889873176 -1.778329224 0.110150993 17 O 8.00 3.021977386 -2.452690531 -2.489535047 18 H 1.00 3.375193316 -4.234571711 -2.388328813 19 O 8.00 -3.687391926 0.374808230 -0.268210607 20 O 8.00 -4.605701459 -1.535920517 -1.513596628 Bond lengths in Bohr (Angstrom) 1-2 2.058208503 2-3 2.058472551 2-4 2.056010758 2-5 2.861948042 5-6 2.067259082 ( 1.089157031) ( 1.089296759) ( 1.087994035) ( 1.514477677) ( 1.093946391) 5- 7 2.902962618 5-16 2.686162943 7- 8 2.058197478 7- 9 2.867109933 7-19 2.755388496 ( 1.536181656) ( 1.421456209) ( 1.089151197) ( 1.517209232) ( 1.458088794) 9-10 2.062417236 9-11 2.061944217 9-12 2.881947530 12-13 2.060426052 12-14 2.055790035 ( 1.091384197) ( 1.091133886) ( 1.525060950) ( 1.090330507) ( 1.087877233) 12-15 2.058164250 16-17 2.688974191 17-18 1.819369324 19-20 2.458691336 ( 1.089133614) ( 1.422943858) ( 0.962768781) ( 1.301083419) Bond angles 1-2-3 108.63361849 1-2-4 108.63428517 1-2-5 109.62264895 2-5-6 110.12770165 2- 5- 7 114.51317140 2- 5-16 105.44248246 3- 2- 4 108.47740090 3- 2- 5 111.22088552 4- 2- 5 110.19360961 5- 7- 8 108.35533158 5- 7- 9 117.61327145 5- 7-19 107.24074964 5-16-17 108.85829510 6- 5- 7 106.55030391 6- 5-16 108.80836060 7- 5-16 111.33479095 7- 9-10 109.67195530 7- 9-11 107.05533547 7- 9-12 113.52213996 7-19-20 112.43525594 8- 7- 9 111.03222126 8- 7-19 106.57896770 9- 7-19 105.38828869 9-12-13 111.02192604 9-12-14 111.92629122 9-12-15 110.01557342 10- 9-11 106.41584771 10- 9-12 110.37338166 11- 9-12 109.50738967 13-12-14 107.30878637 13-12-15 108.08499872 14-12-15 108.34647860 16-17-18 101.61754827 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 168 NUMBER OF SYMMETRY AOS: 168 NUMBER OF CONTRACTIONS: 56 ( 56A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 47 ( 47A ) NUCLEAR REPULSION ENERGY 509.96600046 Eigenvalues of metric 1 0.200E+00 0.209E+00 0.235E+00 0.253E+00 0.291E+00 0.343E+00 0.352E+00 0.355E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 7.340 MB (compressed) written to integral file ( 72.5%) 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 1405473. AND WROTE 160767. INTEGRALS IN 1 RECORDS. CPU TIME: 0.05 SEC, REAL TIME: 0.08 SEC SORT2 READ 1133636. AND WROTE 1274406. INTEGRALS IN 28 RECORDS. CPU TIME: 0.00 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 * 0.49 0.36 REAL TIME * 0.97 SEC DISK USED * 33.78 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 37+ 36- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.46E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 37 Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -488.60515210 1378.372903 0.81779 0.00695 0.69836 0 start 2 0.000D+00 0.812D-02 -488.69747121 1376.966858 0.65594 -0.27335 0.28295 1 diag,B 3 0.129D-01 0.276D-02 -488.71274964 1375.957796 0.49878 -0.23263 0.26940 2 diag,B 4 0.427D-02 0.131D-02 -488.72084325 1375.574940 0.38007 -0.26339 0.23321 3 diag,B 5 0.316D-02 0.821D-03 -488.72492488 1375.556637 0.32017 -0.28178 0.21935 4 diag,B 6 0.205D-02 0.544D-03 -488.72756135 1375.517161 0.28065 -0.28927 0.20935 5 diag,B 7 0.288D-02 0.120D-03 -488.72759677 1375.548351 0.28990 -0.29630 0.20375 6 fixocc 8 0.257D-03 0.613D-04 -488.72761007 1375.537272 0.28797 -0.29455 0.20523 7 diag,B 9 0.274D-03 0.193D-04 -488.72761148 1375.541595 0.28880 -0.29541 0.20489 8 diag,B 10 0.640D-04 0.842D-05 -488.72761209 1375.541352 0.28880 -0.29549 0.20488 9 orth 11 0.250D-04 0.740D-05 -488.72761294 1375.541429 0.28884 -0.29559 0.20482 9 diag,B 12 0.331D-04 0.687D-05 -488.72761531 1375.541388 0.28870 -0.29561 0.20485 9 diag,B 13 0.109D-03 0.555D-05 -488.72761831 1375.542377 0.28860 -0.29577 0.20491 9 diag,B 14 0.228D-03 0.260D-05 -488.72761879 1375.542581 0.28862 -0.29582 0.20504 9 diag,B 15 0.113D-03 0.994D-06 -488.72761880 1375.542537 0.28862 -0.29584 0.20508 9 diag,B 16 0.173D-04 0.441D-06 -488.72761881 1375.542547 0.28860 -0.29587 0.20509 9 diag,B 17 0.399D-05 0.188D-06 -488.72761881 1375.542533 0.28861 -0.29587 0.20509 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -488.727618806915 Nuclear energy 509.96600046 One-electron energy -1686.46488600 Two-electron energy 687.77126673 Virial quotient -1.00912734 !RHF STATE 1.1 Dipole moment 0.28860558 -0.29587185 0.20509073 Dipole moment /Debye 0.73351417 -0.75198198 0.52125451 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.344127 -20.332505 -20.319651 -20.317209 -11.116306 -11.108437 -11.057835 -11.055592 -11.040215 -1.457910 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.413651 -1.164240 -1.095002 -0.996805 -0.971147 -0.881071 -0.820454 -0.737496 -0.655583 -0.631962 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.616687 -0.579295 -0.563938 -0.557614 -0.536812 -0.523371 -0.514149 -0.500598 -0.473746 -0.469185 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.453676 -0.441959 -0.421792 -0.372473 -0.355807 -0.335056 -0.455629 0.450562 0.490375 HOMO 37.1 -0.455629 = -12.3983eV LUMO 38.1 0.450562 = 12.2604eV LUMO-HOMO 0.906190 = 24.6587eV ********************************************************************************************************************************** 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 * 0.65 0.15 0.36 REAL TIME * 1.33 SEC DISK USED * 98.19 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 -1.599334946 -0.899288101 4.325785693 2 C 6.00 0.318908007 -1.233743001 3.658922788 3 H 1.00 1.502386105 0.346909002 4.240496584 4 H 1.00 1.034193833 -2.944603836 4.546898929 5 C 6.00 0.309169402 -1.528113817 0.812170678 6 H 1.00 -0.696920121 -3.253489260 0.278856921 7 C 6.00 -0.968410423 0.650201550 -0.619584859 8 H 1.00 -0.608177874 0.403242123 -2.630907909 9 C 6.00 -0.360671795 3.325366961 0.213759698 10 H 1.00 -0.840198504 3.557748208 2.206149708 11 H 1.00 -1.610222717 4.584731841 -0.837066902 12 C 6.00 2.381102755 4.080624473 -0.253016447 13 H 1.00 2.903824776 3.785253557 -2.224024622 14 H 1.00 3.685780451 2.984152192 0.896695393 15 H 1.00 2.647504602 6.073501505 0.186882715 16 O 8.00 2.889873176 -1.778329224 0.110150993 17 O 8.00 3.021977386 -2.452690531 -2.489535047 18 H 1.00 3.375193316 -4.234571711 -2.388328813 19 O 8.00 -3.687391926 0.374808230 -0.268210607 20 O 8.00 -4.605701459 -1.535920517 -1.513596628 Bond lengths in Bohr (Angstrom) 1-2 2.058208503 2-3 2.058472551 2-4 2.056010758 2-5 2.861948042 5-6 2.067259082 ( 1.089157031) ( 1.089296759) ( 1.087994035) ( 1.514477677) ( 1.093946391) 5- 7 2.902962618 5-16 2.686162943 7- 8 2.058197478 7- 9 2.867109933 7-19 2.755388496 ( 1.536181656) ( 1.421456209) ( 1.089151197) ( 1.517209232) ( 1.458088794) 9-10 2.062417236 9-11 2.061944217 9-12 2.881947530 12-13 2.060426052 12-14 2.055790035 ( 1.091384197) ( 1.091133886) ( 1.525060950) ( 1.090330507) ( 1.087877233) 12-15 2.058164250 16-17 2.688974191 17-18 1.819369324 19-20 2.458691336 ( 1.089133614) ( 1.422943858) ( 0.962768781) ( 1.301083419) Bond angles 1-2-3 108.63361849 1-2-4 108.63428517 1-2-5 109.62264895 2-5-6 110.12770165 2- 5- 7 114.51317140 2- 5-16 105.44248246 3- 2- 4 108.47740090 3- 2- 5 111.22088552 4- 2- 5 110.19360961 5- 7- 8 108.35533158 5- 7- 9 117.61327145 5- 7-19 107.24074964 5-16-17 108.85829510 6- 5- 7 106.55030391 6- 5-16 108.80836060 7- 5-16 111.33479095 7- 9-10 109.67195530 7- 9-11 107.05533547 7- 9-12 113.52213996 7-19-20 112.43525594 8- 7- 9 111.03222126 8- 7-19 106.57896770 9- 7-19 105.38828869 9-12-13 111.02192604 9-12-14 111.92629122 9-12-15 110.01557342 10- 9-11 106.41584771 10- 9-12 110.37338166 11- 9-12 109.50738967 13-12-14 107.30878637 13-12-15 108.08499872 14-12-15 108.34647860 16-17-18 101.61754827 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 320 NUMBER OF SYMMETRY AOS: 311 NUMBER OF CONTRACTIONS: 181 ( 181A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 47 ( 47A ) NUCLEAR REPULSION ENERGY 509.96600046 Eigenvalues of metric 1 0.201E-02 0.294E-02 0.391E-02 0.562E-02 0.846E-02 0.101E-01 0.125E-01 0.135E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 481.034 MB (compressed) written to integral file ( 44.4%) Node minimum: 66.060 MB, node maximum: 71.565 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 19386367. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15991171 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 135224810. AND WROTE 17018406. INTEGRALS IN 50 RECORDS. CPU TIME: 2.56 SEC, REAL TIME: 3.30 SEC SORT2 READ 120022828. AND WROTE 135655156. INTEGRALS IN 1841 RECORDS. CPU TIME: 0.26 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 4.85 0.15 0.36 REAL TIME * 7.44 SEC DISK USED * 1.97 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> = 0.999544 <11.1|11.1> = 0.999669 <12.1|12.1> = 0.999628 <13.1|13.1> = 0.999528 <14.1|14.1> = 0.999717 <15.1|15.1> = 0.999794 <16.1|16.1> = 0.999643 <17.1|17.1> = 0.999715 <18.1|18.1> = 0.999357 <19.1|19.1> = 0.998861 <20.1|20.1> = 0.998281 <21.1|21.1> = 0.997570 <22.1|22.1> = 0.998534 <23.1|23.1> = 0.998238 <24.1|24.1> = 0.998643 <25.1|25.1> = 0.997434 <26.1|26.1> = 0.998236 <27.1|27.1> = 0.998628 <28.1|28.1> = 0.998174 <29.1|29.1> = 0.998721 <30.1|30.1> = 0.998500 <31.1|31.1> = 0.997768 <32.1|32.1> = 0.997510 <33.1|33.1> = 0.998137 <34.1|34.1> = 0.995862 <35.1|35.1> = 0.996309 <36.1|36.1> = 0.996130 <37.1|37.1> = 0.994867 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 -494.37670314 1382.636448 0.29063 -0.28667 0.19163 0 start 2 0.000D+00 0.126D-01 -494.93379997 1370.997523 0.30134 -0.20004 0.19665 1 diag,B 3 0.203D-01 0.276D-02 -494.98162701 1372.056040 0.34098 -0.29325 0.24625 2 diag,B 4 0.616D-02 0.966D-03 -494.99060712 1371.531873 0.39751 -0.31610 0.24201 3 diag,B 5 0.232D-02 0.374D-03 -494.99267395 1371.574449 0.43169 -0.33036 0.25340 4 diag,B 6 0.105D-02 0.139D-03 -494.99303479 1371.608309 0.45488 -0.32963 0.25776 5 diag,B 7 0.507D-03 0.405D-04 -494.99307088 1371.604953 0.46133 -0.32808 0.25952 6 diag,B 8 0.116D-03 0.187D-04 -494.99308365 1371.606662 0.46455 -0.32521 0.26153 7 orth 9 0.521D-04 0.120D-04 -494.99308839 1371.608564 0.46617 -0.32438 0.26198 8 diag,B 10 0.259D-04 0.667D-05 -494.99309101 1371.604892 0.46727 -0.32352 0.26266 9 diag,B 11 0.236D-04 0.280D-05 -494.99309137 1371.604270 0.46762 -0.32339 0.26278 9 diag,B 12 0.101D-04 0.863D-06 -494.99309140 1371.604084 0.46765 -0.32343 0.26276 9 diag,B 13 0.271D-05 0.372D-06 -494.99309141 1371.603988 0.46768 -0.32340 0.26279 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -494.993091406202 Nuclear energy 509.96600046 One-electron energy -1690.76108585 Two-electron energy 685.80199399 Virial quotient -1.00023114 !RHF STATE 1.1 Dipole moment 0.46767993 -0.32340040 0.26278574 Dipole moment /Debye 1.18864596 -0.82194799 0.66789097 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.651743 -20.645847 -20.629547 -20.629011 -11.298194 -11.293939 -11.235007 -11.234581 -11.222116 -1.548653 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.496792 -1.242944 -1.175270 -1.053196 -1.018650 -0.931821 -0.861341 -0.792437 -0.732667 -0.709056 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.698063 -0.668857 -0.656894 -0.627708 -0.604386 -0.582905 -0.570429 -0.550899 -0.530869 -0.527869 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.515680 -0.500468 -0.487698 -0.472191 -0.466329 -0.436801 -0.555333 0.174829 0.185138 HOMO 37.1 -0.555333 = -15.1114eV LUMO 38.1 0.174829 = 4.7573eV LUMO-HOMO 0.730162 = 19.8687eV ********************************************************************************************************************************** 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 * 8.33 2.83 4.85 0.15 0.36 REAL TIME * 10.59 SEC DISK USED * 2.02 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 -1.599334946 -0.899288101 4.325785693 2 C 6.00 0.318908007 -1.233743001 3.658922788 3 H 1.00 1.502386105 0.346909002 4.240496584 4 H 1.00 1.034193833 -2.944603836 4.546898929 5 C 6.00 0.309169402 -1.528113817 0.812170678 6 H 1.00 -0.696920121 -3.253489260 0.278856921 7 C 6.00 -0.968410423 0.650201550 -0.619584859 8 H 1.00 -0.608177874 0.403242123 -2.630907909 9 C 6.00 -0.360671795 3.325366961 0.213759698 10 H 1.00 -0.840198504 3.557748208 2.206149708 11 H 1.00 -1.610222717 4.584731841 -0.837066902 12 C 6.00 2.381102755 4.080624473 -0.253016447 13 H 1.00 2.903824776 3.785253557 -2.224024622 14 H 1.00 3.685780451 2.984152192 0.896695393 15 H 1.00 2.647504602 6.073501505 0.186882715 16 O 8.00 2.889873176 -1.778329224 0.110150993 17 O 8.00 3.021977386 -2.452690531 -2.489535047 18 H 1.00 3.375193316 -4.234571711 -2.388328813 19 O 8.00 -3.687391926 0.374808230 -0.268210607 20 O 8.00 -4.605701459 -1.535920517 -1.513596628 Bond lengths in Bohr (Angstrom) 1-2 2.058208503 2-3 2.058472551 2-4 2.056010758 2-5 2.861948042 5-6 2.067259082 ( 1.089157031) ( 1.089296759) ( 1.087994035) ( 1.514477677) ( 1.093946391) 5- 7 2.902962618 5-16 2.686162943 7- 8 2.058197478 7- 9 2.867109933 7-19 2.755388496 ( 1.536181656) ( 1.421456209) ( 1.089151197) ( 1.517209232) ( 1.458088794) 9-10 2.062417236 9-11 2.061944217 9-12 2.881947530 12-13 2.060426052 12-14 2.055790035 ( 1.091384197) ( 1.091133886) ( 1.525060950) ( 1.090330507) ( 1.087877233) 12-15 2.058164250 16-17 2.688974191 17-18 1.819369324 19-20 2.458691336 ( 1.089133614) ( 1.422943858) ( 0.962768781) ( 1.301083419) Bond angles 1-2-3 108.63361849 1-2-4 108.63428517 1-2-5 109.62264895 2-5-6 110.12770165 2- 5- 7 114.51317140 2- 5-16 105.44248246 3- 2- 4 108.47740090 3- 2- 5 111.22088552 4- 2- 5 110.19360961 5- 7- 8 108.35533158 5- 7- 9 117.61327145 5- 7-19 107.24074964 5-16-17 108.85829510 6- 5- 7 106.55030391 6- 5-16 108.80836060 7- 5-16 111.33479095 7- 9-10 109.67195530 7- 9-11 107.05533547 7- 9-12 113.52213996 7-19-20 112.43525594 8- 7- 9 111.03222126 8- 7-19 106.57896770 9- 7-19 105.38828869 9-12-13 111.02192604 9-12-14 111.92629122 9-12-15 110.01557342 10- 9-11 106.41584771 10- 9-12 110.37338166 11- 9-12 109.50738967 13-12-14 107.30878637 13-12-15 108.08499872 14-12-15 108.34647860 16-17-18 101.61754827 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 490 NUMBER OF SYMMETRY AOS: 472 NUMBER OF CONTRACTIONS: 369 ( 369A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 47 ( 47A ) NUCLEAR REPULSION ENERGY 509.96600046 Eigenvalues of metric 1 0.392E-04 0.730E-04 0.113E-03 0.181E-03 0.247E-03 0.276E-03 0.322E-03 0.394E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 9130.213 MB (compressed) written to integral file ( 45.0%) Node minimum: 1258.291 MB, node maximum: 1345.323 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 2534034735. AND WROTE 297088210. INTEGRALS IN 854 RECORDS. CPU TIME: 42.98 SEC, REAL TIME: 59.91 SEC SORT2 READ 2071377584. AND WROTE 2330089245. INTEGRALS IN 34426 RECORDS. CPU TIME: 5.06 SEC, REAL TIME: 9.77 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 * 69.74 61.41 2.83 4.85 0.15 0.36 REAL TIME * 95.16 SEC DISK USED * 33.95 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> = 0.999960 <12.1|12.1> = 0.999950 <13.1|13.1> = 0.999948 <14.1|14.1> = 0.999948 <15.1|15.1> = 0.999949 <16.1|16.1> = 0.999948 <17.1|17.1> = 0.999952 <18.1|18.1> = 0.999929 <19.1|19.1> = 0.999896 <20.1|20.1> = 0.999901 <21.1|21.1> = 0.999916 <22.1|22.1> = 0.999876 <23.1|23.1> = 0.999890 <24.1|24.1> = 0.999888 <25.1|25.1> = 0.999893 <26.1|26.1> = 0.999924 <27.1|27.1> = 0.999910 <28.1|28.1> = 0.999908 <29.1|29.1> = 0.999909 <30.1|30.1> = 0.999875 <31.1|31.1> = 0.999881 <32.1|32.1> = 0.999902 <33.1|33.1> = 0.999833 <34.1|34.1> = 0.999864 <35.1|35.1> = 0.999839 <36.1|36.1> = 0.999853 <37.1|37.1> = 0.999821 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 -495.07494560 1371.607858 0.46744 -0.31995 0.26504 0 start 2 0.000D+00 0.299D-02 -495.12510775 1372.118625 0.46847 -0.27831 0.27226 1 diag,B 3 0.830D-02 0.477D-03 -495.12845930 1371.758161 0.46607 -0.27006 0.28107 2 diag,B 4 0.208D-02 0.108D-03 -495.12884315 1371.689972 0.46468 -0.26445 0.29111 3 diag,B 5 0.551D-03 0.319D-04 -495.12888257 1371.620905 0.46645 -0.26093 0.29741 4 diag,B 6 0.159D-03 0.112D-04 -495.12888688 1371.624630 0.46674 -0.26028 0.29928 5 diag,B 7 0.584D-04 0.451D-05 -495.12888763 1371.624213 0.46715 -0.25954 0.30067 6 diag,B 8 0.219D-04 0.202D-05 -495.12888781 1371.624250 0.46725 -0.25940 0.30101 7 orth 9 0.789D-05 0.825D-06 -495.12888786 1371.624534 0.46719 -0.25932 0.30118 8 diag,B 10 0.398D-05 0.540D-06 -495.12888794 1371.624431 0.46719 -0.25931 0.30120 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -495.128887944437 Nuclear energy 509.96600046 One-electron energy -1690.90710379 Two-electron energy 685.81221538 Virial quotient -1.00099747 !RHF STATE 1.1 Dipole moment 0.46718810 -0.25930786 0.30119589 Dipole moment /Debye 1.18739593 -0.65905167 0.76551344 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.654449 -20.650326 -20.631786 -20.631245 -11.298255 -11.294578 -11.231869 -11.228737 -11.216631 -1.547784 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.497826 -1.244205 -1.175808 -1.053781 -1.019181 -0.932779 -0.862407 -0.794620 -0.736468 -0.711848 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.700542 -0.673556 -0.660543 -0.631064 -0.607252 -0.585185 -0.573039 -0.553591 -0.533586 -0.531022 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.518451 -0.503137 -0.491136 -0.475418 -0.469584 -0.440017 -0.559209 0.048033 0.055077 HOMO 37.1 -0.559209 = -15.2168eV LUMO 38.1 0.048033 = 1.3070eV LUMO-HOMO 0.607242 = 16.5239eV ********************************************************************************************************************************** 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 * 112.41 42.67 61.41 2.83 4.85 0.15 0.36 REAL TIME * 145.20 SEC DISK USED * 34.10 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: 253.44 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 13.03 sec Construction of ABS: Pseudo-inverse stability 2.13E-10 Smallest eigenvalue of S 1.32E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 8.90E-08 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.32E-05 (threshold= 1.32E-05, 0 functions deleted, 836 kept) Construction of CABS: Pseudo-inverse stability 6.78E-10 Smallest eigenvalue of S 1.71E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.71E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.71E-06 (threshold= 1.71E-06, 0 functions deleted, 836 kept) CPU time for basis constructions 1.38 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 2.04 sec TOTAL ALPHA BETA Singles Contributions MO -0.004378505 -0.002178173 -0.002200333 Singles Contributions CABS -0.022133474 -0.011116602 -0.011016871 Pure DF-RHF relaxation -0.021834692 CPU time for singles 5.29 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 276.06 sec CPU time for F12 matrices 230.43 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 1.47392889 -1.99123773 -497.14196037 -2.0131E+00 4.72E-01 8.81 1 1 1 0 0 2 1.47386583 -1.99067906 -497.14140169 5.5867E-04 1.42E-04 56.30 0 0 0 1 1 3 1.47418937 -1.99107647 -497.14179910 -3.9741E-04 1.21E-06 119.33 0 0 0 2 2 4 1.47419592 -1.99107905 -497.14180169 -2.5887E-06 7.33E-09 197.31 0 0 0 3 3 5 1.47419676 -1.99107907 -497.14180171 -1.5489E-08 8.01E-11 278.74 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.47729237 -2.00112888 -497.15185152 -1.0050E-02 4.54E-04 379.93 1 1 1 1 1 7 1.47729009 -2.00113011 -497.15185274 -1.2232E-06 1.74E-08 483.14 1 1 1 2 2 8 1.47729048 -2.00112991 -497.15185255 1.9948E-07 4.67E-11 583.54 1 1 1 3 3 CPU time for iterative RMP2-F12 583.54 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.347409626 -0.303051888 -0.023447093 -0.020910646 RMP2-F12/3*C(FIX) -0.337358788 -0.295931852 -0.021934339 -0.019492597 RMP2-F12/3*C(DX) -0.342044167 -0.300472138 -0.022022473 -0.019549556 RMP2-F12/3*C(FIX,DX) -0.377541037 -0.334469615 -0.022909746 -0.020161676 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.649341777 -1.233918844 -0.210990866 -0.204432066 RMP2-F12/3C(FIX) -1.996751403 -1.536970732 -0.234437959 -0.225342713 RMP2-F12/3*C(FIX) -1.986700565 -1.529850697 -0.232925205 -0.223924663 RMP2-F12/3*C(DX) -1.991385943 -1.534390982 -0.233013339 -0.223981622 RMP2-F12/3*C(FIX,DX) -2.026882814 -1.568388459 -0.233900612 -0.224593743 Reference energy -495.128887944440 CABS relaxation correction to RHF -0.021834692278 New reference energy -495.150722636718 RMP2-F12 singles (MO) energy -0.004378505318 RMP2-F12 pair energy -1.996751403064 RMP2-F12 correlation energy -2.001129908382 RMP2-F12/3C(FIX) energy -497.151852545099 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.46913721 -1.64815681 -496.77704475 -1.64815681 -0.00526918 0.18D-04 0.19D-02 1 1 1499.94 2 1.47362421 -1.65380411 -496.78269205 -0.00564730 -0.00000608 0.53D-06 0.23D-05 2 2 1592.49 3 1.47371912 -1.65386911 -496.78275705 -0.00006500 -0.00000004 0.23D-07 0.96D-08 3 3 1684.58 4 1.47372005 -1.65386886 -496.78275681 0.00000025 0.00000000 0.69D-09 0.11D-09 4 4 1781.32 Norm of t1 vector: 0.03729798 S-energy: -0.00361714 T1 diagnostic: 0.00043914 Norm of t2 vector: 0.68726189 P-energy: -1.65025172 Alpha-Beta: -1.23551797 Alpha-Alpha: -0.21081117 Beta-Beta: -0.20392258 Spin contamination 0.00000000 Reference energy -495.150722636717 RHF-RMP2 correlation energy -1.653868860824 !RHF-RMP2 energy -496.804591497541 (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 1.46933658 -1.62581303 -496.75470098 -1.62581303 -0.04774700 0.10D-01 0.80D-02 1 1 3717.53 2 1.50863089 -1.66720981 -496.79609776 -0.04139678 -0.00483838 0.78D-03 0.13D-02 2 2 5716.93 3 1.53059357 -1.67747317 -496.80636111 -0.01026336 -0.00091368 0.68D-03 0.97D-04 3 3 8143.71 4 1.54388137 -1.68160101 -496.81048896 -0.00412784 -0.00029584 0.21D-03 0.33D-04 4 4 10597.16 5 1.55499036 -1.68312564 -496.81201358 -0.00152462 -0.00009654 0.85D-04 0.73D-05 5 5 13195.22 6 1.56373690 -1.68391234 -496.81280028 -0.00078670 -0.00001596 0.90D-05 0.27D-05 6 6 15245.40 7 1.56706342 -1.68420593 -496.81309388 -0.00029360 -0.00000260 0.15D-05 0.44D-06 6 1 17554.25 8 1.56745027 -1.68420953 -496.81309748 -0.00000360 -0.00000057 0.29D-06 0.11D-06 6 3 19789.77 9 1.56778059 -1.68425602 -496.81314397 -0.00004649 -0.00000012 0.85D-07 0.17D-07 6 2 21775.69 10 1.56781958 -1.68425706 -496.81314500 -0.00000104 -0.00000004 0.36D-07 0.38D-08 6 4 24348.02 11 1.56782133 -1.68425338 -496.81314132 0.00000368 -0.00000002 0.23D-07 0.15D-08 6 5 27413.86 12 1.56782689 -1.68425022 -496.81313816 0.00000316 -0.00000002 0.16D-07 0.70D-09 6 3 30243.10 13 1.56781440 -1.68424690 -496.81313484 0.00000332 -0.00000001 0.97D-08 0.53D-09 6 6 32458.62 14 1.56782933 -1.68424858 -496.81313652 -0.00000168 0.00000000 0.31D-08 0.34D-09 6 1 34912.89 15 1.56783184 -1.68424959 -496.81313753 -0.00000101 0.00000000 0.68D-09 0.17D-09 6 2 36353.37 Norm of t1 vector: 0.22961174 S-energy: -0.00431058 T1 diagnostic: 0.02139883 D1 diagnostic: 0.13319470 Norm of t2 vector: 0.71771184 P-energy: -1.67993901 Alpha-Beta: -1.30368864 Alpha-Alpha: -0.18961782 Beta-Beta: -0.18663255 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 11 1 1 -0.05045554 16 1 1 0.12844149 27 1 1 -0.05936383 Spin contamination 0.00000000 RESULTS ======= Reference energy -495.128887944439 CABS relaxation correction to RHF -0.021834692278 New reference energy -495.150722636717 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.004310581810 RCCSD-F12a pair energy -2.016038434438 RCCSD-F12a correlation energy -2.020349016248 Triples (T) contribution -0.067723924274 Total correlation energy -2.088072940522 RHF-RCCSD-F12a energy -497.171071652965 RHF-RCCSD[T]-F12a energy -497.242908643497 RHF-RCCSD-T-F12a energy -497.237800633553 !RHF-RCCSD(T)-F12a energy -497.238795577239 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 * 76291.22 76178.79 42.67 61.41 2.83 4.85 0.15 0.36 REAL TIME * 90714.52 SEC DISK USED * 144.65 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 -497.23879558 -495.12888794 -494.99309141 -488.72761881 ********************************************************************************************************************************** Variable memory released