Primary working directories : /scratch/8108839 Secondary working directories : /scratch/8108839 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/23-hp/rs/irc-14/avtz/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/23-hp/rs/irc-14/avtz/ SHA1 : 2c68d29c09da70e1723824271fadde4bcd5f07a0 ARCHNAME : Linux/x86_64 FC : /users/software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/bin/intel64/ifort FCVERSION : 12.1.6 BLASLIB : -L/users/software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core id : kiku Nodes nprocs node118.steno.dcsc.ku.dk 7 Number of processes for MPI-2 version of Molpro: nprocs(total)= 8 nprocs(compute)= 7 nprocs(helper)= 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) Using customized tuning parameters: mindgm=20; mindgv=20; mindgc=8; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=sf geometry={angstrom C -0.1687895852 -0.6526069276 1.9363125963 H -0.5472051329 -1.5579461215 2.4063058209 H 0.8462519146 -0.4754288743 2.2892456424 H -0.7951990393 0.1837903165 2.243913405 C -0.1635125458 -0.8085835373 0.4298976246 H 0.3690369889 -1.7215745367 0.14783898 C 0.5124395374 0.3441261609 -0.3278643767 H 0.3219039939 0.2132699024 -1.3922060287 C 0.1906046552 1.7597758566 0.1129098258 H 0.8517804393 2.4262231851 -0.4432085471 H 0.4442698727 1.8829252638 1.1672378815 C -1.2603206601 2.1591988674 -0.1342498233 H -1.9506840456 1.5789537606 0.4741833214 H -1.4014619345 3.2137951686 0.0983824487 H -1.5368402094 2.0027142198 -1.1772599265 O -1.5291181453 -0.9412375558 0.0583308526 O -1.598881097 -1.2982890183 -1.3173206271 H -1.7856651333 -2.2412391461 -1.2636505001 O 1.951270892 0.1986258749 -0.1418072838 O 2.4374102342 -0.812505859 -0.8006692858 } 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= 1.03 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University College Cardiff Consultants Limited, 2008 Version 2012.1 linked 19 Dec 2012 23:57:02 ********************************************************************************************************************************** LABEL * Linux-2.6.32-696.10.3.el6.x86_64/node118.steno.dcsc.ku.dk(x86_64) 64 bit mpp version DATE: 15-Nov-17 TIME: 11:15:57 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 1950000000 words, buffer space 230000 words SETTING BASIS = STO-3G Recomputing integrals since basis changed Using spherical harmonics Library entry C S STO-3G selected for orbital group 1 Library entry C P STO-3G selected for orbital group 1 Library entry H S STO-3G selected for orbital group 2 Library entry O S STO-3G selected for orbital group 11 Library entry O P STO-3G selected for orbital group 11 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 -0.318966090 -1.233248365 3.659100512 2 H 1.00 -1.034067839 -2.944091497 4.547258990 3 H 1.00 1.599184357 -0.898430367 4.326047312 4 H 1.00 -1.502708404 0.347313364 4.240381798 5 C 6.00 -0.308993931 -1.528001440 0.812388775 6 H 1.00 0.697378841 -3.253304389 0.279375184 7 C 6.00 0.968370385 0.650304199 -0.619573880 8 H 1.00 0.608310389 0.403021708 -2.630888113 9 C 6.00 0.360190598 3.325494422 0.213368648 10 H 1.00 1.609631754 4.584897354 -0.837542773 11 H 1.00 0.839548388 3.558213075 2.205759926 12 C 6.00 -2.381660885 4.080294523 -0.253695399 13 H 1.00 -3.686258615 2.983790182 0.896076614 14 H 1.00 -2.648379240 6.073192711 0.185915884 15 H 1.00 -2.904207104 3.784581395 -2.224698847 16 O 8.00 -2.889614517 -1.778681205 0.110229336 17 O 8.00 -3.021447390 -2.453410684 -2.489375212 18 H 1.00 -3.374418064 -4.235328181 -2.387953371 19 O 8.00 3.687367594 0.375348506 -0.267976930 20 O 8.00 4.606037813 -1.535413554 -1.513045672 Bond lengths in Bohr (Angstrom) 1-2 2.056010753 1-3 2.058208508 1-4 2.058472535 1-5 2.861948031 5-6 2.067259034 ( 1.087994032) ( 1.089157034) ( 1.089296751) ( 1.514477671) ( 1.093946366) 5- 7 2.902962641 5-16 2.686162846 7- 8 2.058197457 7- 9 2.867109806 7-19 2.755388697 ( 1.536181668) ( 1.421456158) ( 1.089151186) ( 1.517209165) ( 1.458088901) 9-10 2.061944171 9-11 2.062417239 9-12 2.881947531 12-13 2.055790040 12-14 2.058164219 ( 1.091133862) ( 1.091384198) ( 1.525060951) ( 1.087877236) ( 1.089133597) 12-15 2.060426022 16-17 2.688974449 17-18 1.819369301 19-20 2.458691276 ( 1.090330492) ( 1.422943994) ( 0.962768769) ( 1.301083387) Bond angles 1- 5- 6 110.12770178 1- 5- 7 114.51315784 1- 5-16 105.44248394 2- 1- 3 108.63428405 2-1-4 108.47740441 2-1-5 110.19360621 3-1-4 108.63361745 3-1-5 109.62264569 4- 1- 5 111.22089079 5- 7- 8 108.35533843 5- 7- 9 117.61326140 5- 7-19 107.24073610 5-16-17 108.85829669 6- 5- 7 106.55030098 6- 5-16 108.80836696 7- 5-16 111.33480047 7- 9-10 107.05534030 7- 9-11 109.67195244 7- 9-12 113.52213558 7-19-20 112.43527589 8- 7- 9 111.03222720 8- 7-19 106.57897245 9- 7-19 105.38829515 9-12-13 111.92628436 9-12-14 110.01557913 9-12-15 111.02192886 10- 9-11 106.41585153 10- 9-12 109.50739363 11- 9-12 110.37337717 13-12-14 108.34647889 13-12-15 107.30878109 14-12-15 108.08500207 16-17-18 101.61754878 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 509.96599708 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 1405431. AND WROTE 159632. INTEGRALS IN 1 RECORDS. CPU TIME: 0.05 SEC, REAL TIME: 0.09 SEC SORT2 READ 1133617. 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 * 0.50 0.38 REAL TIME * 2.31 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 -488.60515213 1378.372898 -0.81784 0.00692 0.69830 0 start 2 0.000D+00 0.812D-02 -488.69747120 1376.966853 -0.65592 -0.27341 0.28295 1 diag,B 3 0.129D-01 0.276D-02 -488.71274963 1375.957791 -0.49877 -0.23267 0.26940 2 diag,B 4 0.427D-02 0.131D-02 -488.72084323 1375.574934 -0.38005 -0.26341 0.23322 3 diag,B 5 0.316D-02 0.821D-03 -488.72492486 1375.556632 -0.32014 -0.28179 0.21936 4 diag,B 6 0.205D-02 0.544D-03 -488.72756133 1375.517156 -0.28062 -0.28928 0.20937 5 diag,B 7 0.288D-02 0.120D-03 -488.72759675 1375.548346 -0.28988 -0.29631 0.20377 6 fixocc 8 0.257D-03 0.613D-04 -488.72761005 1375.537267 -0.28795 -0.29457 0.20525 7 diag,B 9 0.274D-03 0.193D-04 -488.72761145 1375.541590 -0.28877 -0.29542 0.20491 8 diag,B 10 0.640D-04 0.842D-05 -488.72761207 1375.541347 -0.28877 -0.29550 0.20490 9 orth 11 0.250D-04 0.740D-05 -488.72761292 1375.541424 -0.28881 -0.29560 0.20484 9 diag,B 12 0.331D-04 0.687D-05 -488.72761529 1375.541383 -0.28868 -0.29563 0.20487 9 diag,B 13 0.109D-03 0.555D-05 -488.72761829 1375.542372 -0.28857 -0.29579 0.20493 9 diag,B 14 0.228D-03 0.260D-05 -488.72761877 1375.542576 -0.28859 -0.29583 0.20506 9 diag,B 15 0.113D-03 0.994D-06 -488.72761878 1375.542532 -0.28859 -0.29586 0.20510 9 diag,B 16 0.173D-04 0.441D-06 -488.72761879 1375.542542 -0.28858 -0.29588 0.20511 9 diag,B 17 0.399D-05 0.188D-06 -488.72761879 1375.542528 -0.28858 -0.29589 0.20511 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -488.727618785899 Nuclear energy 509.96599708 One-electron energy -1686.46488010 Two-electron energy 687.77126423 Virial quotient -1.00912734 !RHF STATE 1.1 Dipole moment -0.28857814 -0.29588582 0.20511032 Dipole moment /Debye -0.73344442 -0.75201749 0.52130428 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 * 0.66 0.15 0.38 REAL TIME * 2.84 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 C S cc-pVDZ selected for orbital group 1 Library entry C P cc-pVDZ selected for orbital group 1 Library entry C D cc-pVDZ selected for orbital group 1 Library entry H S cc-pVDZ selected for orbital group 2 Library entry H P cc-pVDZ selected for orbital group 2 Library entry O S cc-pVDZ selected for orbital group 11 Library entry O P cc-pVDZ selected for orbital group 11 Library entry O D cc-pVDZ selected for orbital group 11 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 -0.318966090 -1.233248365 3.659100512 2 H 1.00 -1.034067839 -2.944091497 4.547258990 3 H 1.00 1.599184357 -0.898430367 4.326047312 4 H 1.00 -1.502708404 0.347313364 4.240381798 5 C 6.00 -0.308993931 -1.528001440 0.812388775 6 H 1.00 0.697378841 -3.253304389 0.279375184 7 C 6.00 0.968370385 0.650304199 -0.619573880 8 H 1.00 0.608310389 0.403021708 -2.630888113 9 C 6.00 0.360190598 3.325494422 0.213368648 10 H 1.00 1.609631754 4.584897354 -0.837542773 11 H 1.00 0.839548388 3.558213075 2.205759926 12 C 6.00 -2.381660885 4.080294523 -0.253695399 13 H 1.00 -3.686258615 2.983790182 0.896076614 14 H 1.00 -2.648379240 6.073192711 0.185915884 15 H 1.00 -2.904207104 3.784581395 -2.224698847 16 O 8.00 -2.889614517 -1.778681205 0.110229336 17 O 8.00 -3.021447390 -2.453410684 -2.489375212 18 H 1.00 -3.374418064 -4.235328181 -2.387953371 19 O 8.00 3.687367594 0.375348506 -0.267976930 20 O 8.00 4.606037813 -1.535413554 -1.513045672 Bond lengths in Bohr (Angstrom) 1-2 2.056010753 1-3 2.058208508 1-4 2.058472535 1-5 2.861948031 5-6 2.067259034 ( 1.087994032) ( 1.089157034) ( 1.089296751) ( 1.514477671) ( 1.093946366) 5- 7 2.902962641 5-16 2.686162846 7- 8 2.058197457 7- 9 2.867109806 7-19 2.755388697 ( 1.536181668) ( 1.421456158) ( 1.089151186) ( 1.517209165) ( 1.458088901) 9-10 2.061944171 9-11 2.062417239 9-12 2.881947531 12-13 2.055790040 12-14 2.058164219 ( 1.091133862) ( 1.091384198) ( 1.525060951) ( 1.087877236) ( 1.089133597) 12-15 2.060426022 16-17 2.688974449 17-18 1.819369301 19-20 2.458691276 ( 1.090330492) ( 1.422943994) ( 0.962768769) ( 1.301083387) Bond angles 1- 5- 6 110.12770178 1- 5- 7 114.51315784 1- 5-16 105.44248394 2- 1- 3 108.63428405 2-1-4 108.47740441 2-1-5 110.19360621 3-1-4 108.63361745 3-1-5 109.62264569 4- 1- 5 111.22089079 5- 7- 8 108.35533843 5- 7- 9 117.61326140 5- 7-19 107.24073610 5-16-17 108.85829669 6- 5- 7 106.55030098 6- 5-16 108.80836696 7- 5-16 111.33480047 7- 9-10 107.05534030 7- 9-11 109.67195244 7- 9-12 113.52213558 7-19-20 112.43527589 8- 7- 9 111.03222720 8- 7-19 106.57897245 9- 7-19 105.38829515 9-12-13 111.92628436 9-12-14 110.01557913 9-12-15 111.02192886 10- 9-11 106.41585153 10- 9-12 109.50739363 11- 9-12 110.37337717 13-12-14 108.34647889 13-12-15 107.30878109 14-12-15 108.08500207 16-17-18 101.61754878 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 509.96599708 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-11 480.772 MB (compressed) written to integral file ( 44.4%) Node minimum: 67.109 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 135222311. AND WROTE 17131530. INTEGRALS IN 50 RECORDS. CPU TIME: 2.55 SEC, REAL TIME: 3.56 SEC SORT2 READ 120021846. AND WROTE 135655156. INTEGRALS IN 1820 RECORDS. CPU TIME: 0.30 SEC, REAL TIME: 0.67 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 * 5.63 4.96 0.15 0.38 REAL TIME * 9.50 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 -494.37670312 1382.636443 -0.29060 -0.28669 0.19165 0 start 2 0.000D+00 0.126D-01 -494.93379997 1370.997517 -0.30132 -0.20006 0.19666 1 diag,B 3 0.203D-01 0.276D-02 -494.98162700 1372.056035 -0.34096 -0.29327 0.24627 2 diag,B 4 0.616D-02 0.966D-03 -494.99060711 1371.531867 -0.39749 -0.31613 0.24203 3 diag,B 5 0.232D-02 0.374D-03 -494.99267394 1371.574444 -0.43166 -0.33039 0.25341 4 diag,B 6 0.105D-02 0.139D-03 -494.99303479 1371.608303 -0.45485 -0.32966 0.25777 5 diag,B 7 0.507D-03 0.405D-04 -494.99307087 1371.604947 -0.46130 -0.32811 0.25953 6 diag,B 8 0.116D-03 0.187D-04 -494.99308364 1371.606656 -0.46452 -0.32524 0.26154 7 orth 9 0.521D-04 0.120D-04 -494.99308839 1371.608559 -0.46615 -0.32441 0.26199 8 diag,B 10 0.259D-04 0.667D-05 -494.99309100 1371.604887 -0.46724 -0.32355 0.26267 9 diag,B 11 0.236D-04 0.280D-05 -494.99309137 1371.604264 -0.46759 -0.32342 0.26279 9 diag,B 12 0.101D-04 0.863D-06 -494.99309139 1371.604078 -0.46762 -0.32346 0.26278 9 diag,B 13 0.271D-05 0.372D-06 -494.99309140 1371.603982 -0.46765 -0.32343 0.26280 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -494.993091400568 Nuclear energy 509.96599708 One-electron energy -1690.76107968 Two-electron energy 685.80199120 Virial quotient -1.00023114 !RHF STATE 1.1 Dipole moment -0.46765288 -0.32343243 0.26279683 Dipole moment /Debye -1.18857721 -0.82202940 0.66791917 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 * 8.58 2.95 4.96 0.15 0.38 REAL TIME * 12.84 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 C S cc-pVDZ-F12 selected for orbital group 1 Library entry C P cc-pVDZ-F12 selected for orbital group 1 Library entry C D cc-pVDZ-F12 selected for orbital group 1 Library entry H S cc-pVDZ-F12 selected for orbital group 2 Library entry H P cc-pVDZ-F12 selected for orbital group 2 Library entry O S cc-pVDZ-F12 selected for orbital group 11 Library entry O P cc-pVDZ-F12 selected for orbital group 11 Library entry O D cc-pVDZ-F12 selected for orbital group 11 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 -0.318966090 -1.233248365 3.659100512 2 H 1.00 -1.034067839 -2.944091497 4.547258990 3 H 1.00 1.599184357 -0.898430367 4.326047312 4 H 1.00 -1.502708404 0.347313364 4.240381798 5 C 6.00 -0.308993931 -1.528001440 0.812388775 6 H 1.00 0.697378841 -3.253304389 0.279375184 7 C 6.00 0.968370385 0.650304199 -0.619573880 8 H 1.00 0.608310389 0.403021708 -2.630888113 9 C 6.00 0.360190598 3.325494422 0.213368648 10 H 1.00 1.609631754 4.584897354 -0.837542773 11 H 1.00 0.839548388 3.558213075 2.205759926 12 C 6.00 -2.381660885 4.080294523 -0.253695399 13 H 1.00 -3.686258615 2.983790182 0.896076614 14 H 1.00 -2.648379240 6.073192711 0.185915884 15 H 1.00 -2.904207104 3.784581395 -2.224698847 16 O 8.00 -2.889614517 -1.778681205 0.110229336 17 O 8.00 -3.021447390 -2.453410684 -2.489375212 18 H 1.00 -3.374418064 -4.235328181 -2.387953371 19 O 8.00 3.687367594 0.375348506 -0.267976930 20 O 8.00 4.606037813 -1.535413554 -1.513045672 Bond lengths in Bohr (Angstrom) 1-2 2.056010753 1-3 2.058208508 1-4 2.058472535 1-5 2.861948031 5-6 2.067259034 ( 1.087994032) ( 1.089157034) ( 1.089296751) ( 1.514477671) ( 1.093946366) 5- 7 2.902962641 5-16 2.686162846 7- 8 2.058197457 7- 9 2.867109806 7-19 2.755388697 ( 1.536181668) ( 1.421456158) ( 1.089151186) ( 1.517209165) ( 1.458088901) 9-10 2.061944171 9-11 2.062417239 9-12 2.881947531 12-13 2.055790040 12-14 2.058164219 ( 1.091133862) ( 1.091384198) ( 1.525060951) ( 1.087877236) ( 1.089133597) 12-15 2.060426022 16-17 2.688974449 17-18 1.819369301 19-20 2.458691276 ( 1.090330492) ( 1.422943994) ( 0.962768769) ( 1.301083387) Bond angles 1- 5- 6 110.12770178 1- 5- 7 114.51315784 1- 5-16 105.44248394 2- 1- 3 108.63428405 2-1-4 108.47740441 2-1-5 110.19360621 3-1-4 108.63361745 3-1-5 109.62264569 4- 1- 5 111.22089079 5- 7- 8 108.35533843 5- 7- 9 117.61326140 5- 7-19 107.24073610 5-16-17 108.85829669 6- 5- 7 106.55030098 6- 5-16 108.80836696 7- 5-16 111.33480047 7- 9-10 107.05534030 7- 9-11 109.67195244 7- 9-12 113.52213558 7-19-20 112.43527589 8- 7- 9 111.03222720 8- 7-19 106.57897245 9- 7-19 105.38829515 9-12-13 111.92628436 9-12-14 110.01557913 9-12-15 111.02192886 10- 9-11 106.41585153 10- 9-12 109.50739363 11- 9-12 110.37337717 13-12-14 108.34647889 13-12-15 107.30878109 14-12-15 108.08500207 16-17-18 101.61754878 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 509.96599708 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 9129.689 MB (compressed) written to integral file ( 45.0%) Node minimum: 1221.067 MB, node maximum: 1380.450 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 2533982715. AND WROTE 296716051. INTEGRALS IN 855 RECORDS. CPU TIME: 44.52 SEC, REAL TIME: 64.44 SEC SORT2 READ 2071371788. AND WROTE 2330089245. INTEGRALS IN 36862 RECORDS. CPU TIME: 5.24 SEC, REAL TIME: 10.06 SEC Node minimum: 332840636. Node maximum: 332899149. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 12.89 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 7 2.21 700 1000 520 2100 1001 2101 1002 GEOM BASIS MCVARS RHF BASIS RHF BASIS PROGRAMS * TOTAL INT RHF INT RHF INT CPU TIMES * 72.06 63.47 2.95 4.96 0.15 0.38 REAL TIME * 102.62 SEC DISK USED * 33.99 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 1371.607853 -0.46741 -0.31998 0.26505 0 start 2 0.000D+00 0.299D-02 -495.12510775 1372.118620 -0.46845 -0.27834 0.27227 1 diag,B 3 0.830D-02 0.477D-03 -495.12845930 1371.758155 -0.46605 -0.27009 0.28108 2 diag,B 4 0.208D-02 0.108D-03 -495.12884314 1371.689967 -0.46466 -0.26447 0.29112 3 diag,B 5 0.551D-03 0.319D-04 -495.12888257 1371.620899 -0.46644 -0.26096 0.29741 4 diag,B 6 0.159D-03 0.112D-04 -495.12888687 1371.624624 -0.46673 -0.26031 0.29929 5 diag,B 7 0.584D-04 0.451D-05 -495.12888763 1371.624207 -0.46714 -0.25957 0.30067 6 diag,B 8 0.219D-04 0.202D-05 -495.12888781 1371.624244 -0.46723 -0.25943 0.30102 7 orth 9 0.789D-05 0.825D-06 -495.12888786 1371.624528 -0.46718 -0.25935 0.30118 8 diag,B 10 0.398D-05 0.540D-06 -495.12888794 1371.624425 -0.46717 -0.25933 0.30120 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -495.128887938938 Nuclear energy 509.96599708 One-electron energy -1690.90709751 Two-electron energy 685.81221249 Virial quotient -1.00099747 !RHF STATE 1.1 Dipole moment -0.46717286 -0.25933464 0.30119846 Dipole moment /Debye -1.18735719 -0.65911972 0.76551999 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 -1.244206 -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 * 121.20 49.14 63.47 2.95 4.96 0.15 0.38 REAL TIME * 158.98 SEC DISK USED * 34.15 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: 308.45 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 13.55 sec Construction of ABS: Pseudo-inverse stability 2.41E-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 5.12E-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 1.51 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 2.20 sec TOTAL ALPHA BETA Singles Contributions MO -0.004378506 -0.002178173 -0.002200333 Singles Contributions CABS -0.022133473 -0.011116602 -0.011016871 Pure DF-RHF relaxation -0.021834692 CPU time for singles 5.86 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 302.50 sec CPU time for F12 matrices 283.59 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 1.47392890 -1.99123774 -497.14196037 -2.0131E+00 4.72E-01 15.66 1 1 1 0 0 2 1.47386584 -1.99067907 -497.14140170 5.5867E-04 1.42E-04 84.51 0 0 0 1 1 3 1.47418938 -1.99107648 -497.14179911 -3.9741E-04 1.21E-06 176.31 0 0 0 2 2 4 1.47419593 -1.99107907 -497.14180170 -2.5887E-06 7.33E-09 273.73 0 0 0 3 3 5 1.47419677 -1.99107908 -497.14180171 -1.5489E-08 8.01E-11 373.24 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.47729238 -2.00112890 -497.15185153 -1.0050E-02 4.54E-04 444.74 1 1 1 1 1 7 1.47729010 -2.00113012 -497.15185275 -1.2232E-06 1.74E-08 541.22 1 1 1 2 2 8 1.47729049 -2.00112992 -497.15185255 1.9948E-07 4.67E-11 661.67 1 1 1 3 3 CPU time for iterative RMP2-F12 661.67 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.347409624 -0.303051886 -0.023447092 -0.020910646 RMP2-F12/3*C(FIX) -0.337358786 -0.295931851 -0.021934338 -0.019492597 RMP2-F12/3*C(DX) -0.342044165 -0.300472136 -0.022022472 -0.019549556 RMP2-F12/3*C(FIX,DX) -0.377541035 -0.334469613 -0.022909746 -0.020161676 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.649341791 -1.233918854 -0.210990867 -0.204432069 RMP2-F12/3C(FIX) -1.996751415 -1.536970740 -0.234437959 -0.225342715 RMP2-F12/3*C(FIX) -1.986700577 -1.529850705 -0.232925205 -0.223924666 RMP2-F12/3*C(DX) -1.991385955 -1.534390991 -0.233013339 -0.223981625 RMP2-F12/3*C(FIX,DX) -2.026882825 -1.568388467 -0.233900613 -0.224593745 Reference energy -495.128887938936 CABS relaxation correction to RHF -0.021834691890 New reference energy -495.150722630826 RMP2-F12 singles (MO) energy -0.004378505753 RMP2-F12 pair energy -1.996751414937 RMP2-F12 correlation energy -2.001129920690 RMP2-F12/3C(FIX) energy -497.151852551517 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.46913722 -1.64815682 -496.77704476 -1.64815682 -0.00526918 0.18D-04 0.19D-02 1 1 1722.91 2 1.47362422 -1.65380412 -496.78269206 -0.00564730 -0.00000608 0.53D-06 0.23D-05 2 2 1826.84 3 1.47371913 -1.65386912 -496.78275706 -0.00006500 -0.00000004 0.23D-07 0.96D-08 3 3 1900.90 4 1.47372006 -1.65386888 -496.78275681 0.00000025 0.00000000 0.69D-09 0.11D-09 4 4 1986.37 Norm of t1 vector: 0.03729798 S-energy: -0.00361714 T1 diagnostic: 0.00043914 Norm of t2 vector: 0.68726190 P-energy: -1.65025173 Alpha-Beta: -1.23551798 Alpha-Alpha: -0.21081117 Beta-Beta: -0.20392258 Spin contamination 0.00000000 Reference energy -495.150722630826 RHF-RMP2 correlation energy -1.653868875131 !RHF-RMP2 energy -496.804591505956 (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 1.46933659 -1.62581304 -496.75470098 -1.62581304 -0.04774700 0.10D-01 0.80D-02 1 1 3345.99 2 1.50863089 -1.66720982 -496.79609776 -0.04139678 -0.00483838 0.78D-03 0.13D-02 2 2 5369.56 3 1.53059357 -1.67747318 -496.80636112 -0.01026336 -0.00091368 0.68D-03 0.97D-04 3 3 6930.21 4 1.54388137 -1.68160102 -496.81048896 -0.00412784 -0.00029584 0.21D-03 0.33D-04 4 4 8896.62 5 1.55499036 -1.68312565 -496.81201358 -0.00152462 -0.00009654 0.85D-04 0.73D-05 5 5 10955.31 6 1.56373690 -1.68391235 -496.81280028 -0.00078670 -0.00001596 0.90D-05 0.27D-05 6 6 12364.61 7 1.56706342 -1.68420594 -496.81309388 -0.00029360 -0.00000260 0.15D-05 0.44D-06 6 1 14190.96 8 1.56745026 -1.68420954 -496.81309748 -0.00000360 -0.00000057 0.29D-06 0.11D-06 6 3 16202.28 9 1.56778058 -1.68425603 -496.81314397 -0.00004649 -0.00000012 0.85D-07 0.17D-07 6 2 17360.89 10 1.56781957 -1.68425707 -496.81314501 -0.00000104 -0.00000004 0.36D-07 0.38D-08 6 4 18706.90 11 1.56782132 -1.68425339 -496.81314133 0.00000368 -0.00000002 0.23D-07 0.15D-08 6 5 20564.60 12 1.56782688 -1.68425023 -496.81313817 0.00000316 -0.00000002 0.16D-07 0.70D-09 6 3 22072.01 13 1.56781440 -1.68424691 -496.81313485 0.00000332 -0.00000001 0.97D-08 0.53D-09 6 6 23591.14 14 1.56782933 -1.68424858 -496.81313652 -0.00000168 0.00000000 0.31D-08 0.34D-09 6 1 24857.43 15 1.56783183 -1.68424960 -496.81313754 -0.00000101 0.00000000 0.68D-09 0.17D-09 6 2 26623.38 Norm of t1 vector: 0.22961171 S-energy: -0.00431058 T1 diagnostic: 0.02139883 D1 diagnostic: 0.13319468 Norm of t2 vector: 0.71771185 P-energy: -1.67993902 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 -0.05045556 16 1 1 -0.12844151 27 1 1 0.05936380 Spin contamination 0.00000000 RESULTS ======= Reference energy -495.128887938936 CABS relaxation correction to RHF -0.021834691890 New reference energy -495.150722630826 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.004310582107 RCCSD-F12a pair energy -2.016038440827 RCCSD-F12a correlation energy -2.020349022934 Triples (T) contribution -0.067723926187 Total correlation energy -2.088072949120 RHF-RCCSD-F12a energy -497.171071653760 RHF-RCCSD[T]-F12a energy -497.242908645768 RHF-RCCSD-T-F12a energy -497.237800636203 !RHF-RCCSD(T)-F12a energy -497.238795579946 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 * 61320.45 61199.24 49.14 63.47 2.95 4.96 0.15 0.38 REAL TIME * 77071.72 SEC DISK USED * 144.70 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 -494.99309140 -488.72761879 ********************************************************************************************************************************** Variable memory released