Primary working directories : /scratch/8220580 Secondary working directories : /scratch/8220580 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/methyl/23-hp/ts-via-16ooh-14/avtz/f12/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/methyl/23-hp/ts-via-16ooh-14/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 node119.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 -0.3801962516 -0.6127097041 1.8343894426 H 0.6107112787 -0.9244022191 2.1594799587 H -0.5558371588 0.3994101774 2.1907274508 H -1.1135969996 -1.2800578011 2.2861951735 C -0.4761038354 -0.7085771182 0.3228724752 C 0.3610739412 0.3661110234 -0.4538012814 H -0.5598589339 0.3308069297 -1.3811428474 C 1.7512400936 0.0454290296 -0.9402275547 H 2.0640211785 0.8634781972 -1.5894211214 H 1.6963736451 -0.8472487681 -1.5617423299 C 2.7834508665 -0.1483028219 0.1724851231 H 2.5457770902 -1.0104161153 0.7956083875 H 3.7702599606 -0.3136535608 -0.2573761981 H 2.8337541715 0.7299281847 0.8138838829 C -0.1876943333 -2.114318704 -0.1788458068 H -0.3094372947 -2.1794222946 -1.257451388 H 0.8211591023 -2.4258912829 0.0869620061 H -0.8924466854 -2.8005091025 0.2889114987 O -1.814598618 -0.3199941598 -0.0386838665 O -1.7776076094 -0.115449651 -1.4220957964 O 0.3970327947 1.6126111785 0.0997562602 O -0.8726283778 2.1731007546 0.4055001932 H -1.5007530247 1.4286058285 0.3261983381 } basis=sto-3g rhf basis=vdz rhf basis=vdz-f12 rhf rccsd(t)-f12a,gem_beta=0.9 Variables initialized (766), CPU time= 0.02 sec Commands initialized (545), CPU time= 0.01 sec, 513 directives. Default parameters read. Elapsed time= 0.22 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/node119.steno.dcsc.ku.dk(x86_64) 64 bit mpp version DATE: 27-Nov-17 TIME: 14:16:18 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 2860000000 words, buffer space 230000 words SETTING BASIS = STO-3G Recomputing integrals since basis changed Using spherical harmonics Library entry C S STO-3G selected for orbital group 1 Library entry C P STO-3G selected for orbital group 1 Library entry H S STO-3G selected for orbital group 2 Library entry O S STO-3G selected for orbital group 11 Library entry O P STO-3G selected for orbital group 11 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 -0.718466792 -1.157853539 3.466493665 2 H 1.00 1.154077062 -1.746867029 4.080825708 3 H 1.00 -1.050380004 0.754775849 4.139874911 4 H 1.00 -2.104393350 -2.418958676 4.320282761 5 C 6.00 -0.899705859 -1.339016696 0.610140554 6 C 6.00 0.682330862 0.691849568 -0.857560140 7 H 1.00 -1.057980057 0.625134500 -2.609981730 8 C 6.00 3.309364167 0.085848424 -1.776772580 9 H 1.00 3.900434757 1.631737313 -3.003570627 10 H 1.00 3.205681606 -1.601068137 -2.951265291 11 C 6.00 5.259959838 -0.280251718 0.325949644 12 H 1.00 4.810821492 -1.909409737 1.503481960 13 H 1.00 7.124758770 -0.592719330 -0.486370527 14 H 1.00 5.355019308 1.379364365 1.538017641 15 C 6.00 -0.354690886 -3.995483305 -0.337969595 16 H 1.00 -0.584751742 -4.118511262 -2.376238747 17 H 1.00 1.551765814 -4.584270149 0.164334375 18 H 1.00 -1.686479822 -5.292195232 0.545963609 19 O 8.00 -3.429094426 -0.604701326 -0.073101913 20 O 8.00 -3.359191551 -0.218168222 -2.687371588 21 O 8.00 0.750283247 3.047393484 0.188512012 22 O 8.00 -1.649028649 4.106565282 0.766284311 23 H 1.00 -2.836012208 2.699673766 0.616425524 Bond lengths in Bohr (Angstrom) 1-2 2.056881435 1-3 2.054692157 1-4 2.059158666 1-5 2.867825097 5-6 2.963343263 ( 1.088454777) ( 1.087296261) ( 1.089659836) ( 1.517587681) ( 1.568133717) 5-15 2.872763307 5-19 2.721000893 6- 7 2.470650608 6- 8 2.848419366 6-21 2.578269112 ( 1.520200869) ( 1.439891658) ( 1.307411993) ( 1.507318610) ( 1.364361253) 7-20 2.452085441 8- 9 2.060138429 8-10 2.058123098 8-11 2.891417219 11-12 2.059724122 ( 1.297587730) ( 1.090178304) ( 1.089111837) ( 1.530072094) ( 1.089959062) 11-13 2.057905519 11-14 2.057296934 15-16 2.054897811 15-17 2.057560783 15-18 2.058266625 ( 1.088996699) ( 1.088674650) ( 1.087405088) ( 1.088814272) ( 1.089187788) 19-20 2.643614984 21-22 2.685584350 22-23 1.846816549 ( 1.398940799) ( 1.421150031) ( 0.977293227) Bond angles 1- 5- 6 114.59945493 1- 5-15 112.03290089 1- 5-19 106.96541235 2- 1- 3 108.40560888 2-1-4 108.27139848 2-1-5 109.68937707 3-1-4 108.99477876 3-1-5 112.02505026 4- 1- 5 109.37490185 5- 6- 7 87.52083308 5- 6- 8 120.42465472 5- 6-21 116.05584452 5-15-16 111.19148338 5-15-17 111.08961850 5-15-18 108.54666374 5-19-20 105.25948529 6- 5-15 111.65295698 6- 5-19 100.77533078 6- 7-20 133.84627628 6- 8- 9 107.28571267 6- 8-10 108.18428692 6- 8-11 114.48385347 6-21-22 115.09135524 7- 6- 8 114.51964099 7- 6-21 109.33040977 7-20-19 92.51548929 8- 6-21 107.51743130 8-11-12 111.64136633 8-11-13 110.08886252 8-11-14 110.94559805 9- 8-10 106.83816882 9- 8-11 109.54318919 10- 8-11 110.19447869 12-11-13 107.64774334 12-11-14 108.13901320 13-11-14 108.25068455 15- 5-19 110.06202130 16-15-17 109.19312605 16-15-18 108.41032439 17-15-18 108.32489726 21-22-23 104.85096060 NUCLEAR CHARGE: 81 NUMBER OF PRIMITIVE AOS: 189 NUMBER OF SYMMETRY AOS: 189 NUMBER OF CONTRACTIONS: 63 ( 63A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 53 ( 53A ) NUCLEAR REPULSION ENERGY 632.36419221 Eigenvalues of metric 1 0.202E+00 0.206E+00 0.222E+00 0.241E+00 0.268E+00 0.313E+00 0.339E+00 0.350E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 12.059 MB (compressed) written to integral file ( 67.8%) Node minimum: 1.573 MB, node maximum: 1.835 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 291312. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 291312 RECORD LENGTH: 524288 Memory used in sort: 0.85 MW SORT1 READ 2215513. AND WROTE 257392. INTEGRALS IN 1 RECORDS. CPU TIME: 0.08 SEC, REAL TIME: 0.13 SEC SORT2 READ 1854313. AND WROTE 2033136. INTEGRALS IN 49 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.02 SEC Node minimum: 289584. Node maximum: 291312. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 8.06 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER PROGRAMS * TOTAL INT CPU TIMES * 0.63 0.49 REAL TIME * 1.23 SEC DISK USED * 36.49 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 41+ 40- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.62E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 41 Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -527.08743359 1647.981875 1.91992 -1.06912 0.87954 0 start 2 0.000D+00 0.662D-02 -527.16920842 1646.551349 0.94443 -0.95405 0.30050 1 diag,B 3 0.112D-01 0.218D-02 -527.18336417 1645.281413 0.83278 -0.88243 0.24683 2 diag,B 4 0.379D-02 0.106D-02 -527.19149436 1644.938595 0.69190 -0.89829 0.15098 3 diag,B 5 0.291D-02 0.727D-03 -527.19761319 1644.851625 0.62925 -0.95901 0.10817 4 diag,B 6 0.263D-02 0.602D-03 -527.20476967 1644.754347 0.53690 -1.04554 0.06935 5 diag,B 7 0.407D-02 0.434D-03 -527.20681002 1644.767286 0.46487 -1.09287 0.02896 6 fixocc 8 0.147D-02 0.357D-03 -527.20901285 1644.645260 0.39943 -1.13479 0.02378 7 diag,B 9 0.312D-02 0.210D-03 -527.20918410 1644.727933 0.35909 -1.14494 -0.00751 8 diag,B 10 0.889D-03 0.141D-03 -527.20941353 1644.690834 0.33850 -1.15885 -0.01084 9 orth 11 0.862D-03 0.611D-04 -527.20945574 1644.691279 0.33300 -1.16138 -0.01192 9 diag,B 12 0.209D-03 0.484D-04 -527.20949569 1644.693337 0.32938 -1.16381 -0.01384 9 diag,B 13 0.225D-03 0.444D-04 -527.20955003 1644.693616 0.32626 -1.16563 -0.01489 9 diag,B 14 0.340D-03 0.382D-04 -527.20963917 1644.697501 0.31880 -1.16807 -0.01869 9 diag,B 15 0.677D-03 0.354D-04 -527.20974644 1644.688267 0.30339 -1.17439 -0.02407 9 diag,B 16 0.114D-02 0.248D-04 -527.20979504 1644.694809 0.29470 -1.17730 -0.02896 9 diag,B 17 0.849D-03 0.169D-04 -527.20981296 1644.691115 0.28587 -1.18174 -0.03224 9 diag,B 18 0.731D-03 0.772D-05 -527.20981500 1644.693508 0.28357 -1.18249 -0.03341 9 diag,B 19 0.260D-03 0.176D-05 -527.20981502 1644.693088 0.28362 -1.18249 -0.03329 9 diag,B 20 0.241D-04 0.108D-05 -527.20981503 1644.693282 0.28366 -1.18241 -0.03331 9 orth 21 0.644D-05 0.361D-06 -527.20981503 1644.693280 0.28361 -1.18243 -0.03331 0 orth Final alpha occupancy: 41 Final beta occupancy: 40 !RHF STATE 1.1 Energy -527.209815027244 Nuclear energy 632.36419221 One-electron energy -1981.92064739 Two-electron energy 822.34664015 Virial quotient -1.00867298 !RHF STATE 1.1 Dipole moment 0.28361374 -1.18242781 -0.03330913 Dipole moment /Debye 0.72082702 -3.00523487 -0.08465783 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.368523 -20.357993 -20.311259 -20.299041 -11.127421 -11.098839 -11.064367 -11.060898 -11.059060 -11.047646 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.456750 -1.406116 -1.163631 -1.142768 -1.026949 -0.995200 -0.926342 -0.885517 -0.812771 -0.712162 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.653546 -0.642715 -0.622835 -0.591275 -0.576193 -0.563373 -0.534488 -0.528431 -0.523599 -0.517667 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.498312 -0.495087 -0.487468 -0.473800 -0.464752 -0.436067 -0.412998 -0.395070 -0.348317 -0.312029 41.1 42.1 43.1 -0.424814 0.435543 0.459355 HOMO 41.1 -0.424814 = -11.5598eV LUMO 42.1 0.435543 = 11.8517eV LUMO-HOMO 0.860358 = 23.4115eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 8.06 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 4 0.79 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL RHF INT CPU TIMES * 0.86 0.23 0.49 REAL TIME * 1.80 SEC DISK USED * 102.90 MB SF USED * 0.02 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING BASIS = VDZ Recomputing integrals since basis changed Using spherical harmonics Library entry C S cc-pVDZ selected for orbital group 1 Library entry C P cc-pVDZ selected for orbital group 1 Library entry C D cc-pVDZ selected for orbital group 1 Library entry H S cc-pVDZ selected for orbital group 2 Library entry H P cc-pVDZ selected for orbital group 2 Library entry O S cc-pVDZ selected for orbital group 11 Library entry O P cc-pVDZ selected for orbital group 11 Library entry O D cc-pVDZ selected for orbital group 11 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 -0.718466792 -1.157853539 3.466493665 2 H 1.00 1.154077062 -1.746867029 4.080825708 3 H 1.00 -1.050380004 0.754775849 4.139874911 4 H 1.00 -2.104393350 -2.418958676 4.320282761 5 C 6.00 -0.899705859 -1.339016696 0.610140554 6 C 6.00 0.682330862 0.691849568 -0.857560140 7 H 1.00 -1.057980057 0.625134500 -2.609981730 8 C 6.00 3.309364167 0.085848424 -1.776772580 9 H 1.00 3.900434757 1.631737313 -3.003570627 10 H 1.00 3.205681606 -1.601068137 -2.951265291 11 C 6.00 5.259959838 -0.280251718 0.325949644 12 H 1.00 4.810821492 -1.909409737 1.503481960 13 H 1.00 7.124758770 -0.592719330 -0.486370527 14 H 1.00 5.355019308 1.379364365 1.538017641 15 C 6.00 -0.354690886 -3.995483305 -0.337969595 16 H 1.00 -0.584751742 -4.118511262 -2.376238747 17 H 1.00 1.551765814 -4.584270149 0.164334375 18 H 1.00 -1.686479822 -5.292195232 0.545963609 19 O 8.00 -3.429094426 -0.604701326 -0.073101913 20 O 8.00 -3.359191551 -0.218168222 -2.687371588 21 O 8.00 0.750283247 3.047393484 0.188512012 22 O 8.00 -1.649028649 4.106565282 0.766284311 23 H 1.00 -2.836012208 2.699673766 0.616425524 Bond lengths in Bohr (Angstrom) 1-2 2.056881435 1-3 2.054692157 1-4 2.059158666 1-5 2.867825097 5-6 2.963343263 ( 1.088454777) ( 1.087296261) ( 1.089659836) ( 1.517587681) ( 1.568133717) 5-15 2.872763307 5-19 2.721000893 6- 7 2.470650608 6- 8 2.848419366 6-21 2.578269112 ( 1.520200869) ( 1.439891658) ( 1.307411993) ( 1.507318610) ( 1.364361253) 7-20 2.452085441 8- 9 2.060138429 8-10 2.058123098 8-11 2.891417219 11-12 2.059724122 ( 1.297587730) ( 1.090178304) ( 1.089111837) ( 1.530072094) ( 1.089959062) 11-13 2.057905519 11-14 2.057296934 15-16 2.054897811 15-17 2.057560783 15-18 2.058266625 ( 1.088996699) ( 1.088674650) ( 1.087405088) ( 1.088814272) ( 1.089187788) 19-20 2.643614984 21-22 2.685584350 22-23 1.846816549 ( 1.398940799) ( 1.421150031) ( 0.977293227) Bond angles 1- 5- 6 114.59945493 1- 5-15 112.03290089 1- 5-19 106.96541235 2- 1- 3 108.40560888 2-1-4 108.27139848 2-1-5 109.68937707 3-1-4 108.99477876 3-1-5 112.02505026 4- 1- 5 109.37490185 5- 6- 7 87.52083308 5- 6- 8 120.42465472 5- 6-21 116.05584452 5-15-16 111.19148338 5-15-17 111.08961850 5-15-18 108.54666374 5-19-20 105.25948529 6- 5-15 111.65295698 6- 5-19 100.77533078 6- 7-20 133.84627628 6- 8- 9 107.28571267 6- 8-10 108.18428692 6- 8-11 114.48385347 6-21-22 115.09135524 7- 6- 8 114.51964099 7- 6-21 109.33040977 7-20-19 92.51548929 8- 6-21 107.51743130 8-11-12 111.64136633 8-11-13 110.08886252 8-11-14 110.94559805 9- 8-10 106.83816882 9- 8-11 109.54318919 10- 8-11 110.19447869 12-11-13 107.64774334 12-11-14 108.13901320 13-11-14 108.25068455 15- 5-19 110.06202130 16-15-17 109.19312605 16-15-18 108.41032439 17-15-18 108.32489726 21-22-23 104.85096060 NUCLEAR CHARGE: 81 NUMBER OF PRIMITIVE AOS: 361 NUMBER OF SYMMETRY AOS: 351 NUMBER OF CONTRACTIONS: 205 ( 205A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 53 ( 53A ) NUCLEAR REPULSION ENERGY 632.36419221 Eigenvalues of metric 1 0.167E-02 0.224E-02 0.340E-02 0.402E-02 0.512E-02 0.690E-02 0.895E-02 0.124E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 789.840 MB (compressed) written to integral file ( 44.4%) Node minimum: 109.052 MB, node maximum: 115.606 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 31847452. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15991171 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 222120774. AND WROTE 28397118. INTEGRALS IN 82 RECORDS. CPU TIME: 4.38 SEC, REAL TIME: 5.98 SEC SORT2 READ 197992463. AND WROTE 222932170. INTEGRALS IN 2933 RECORDS. CPU TIME: 0.43 SEC, REAL TIME: 1.15 SEC Node minimum: 31838404. Node maximum: 31856503. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.49 500 610 700 900 950 970 1001 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 5 0.88 700 1000 520 2100 1001 GEOM BASIS MCVARS RHF BASIS PROGRAMS * TOTAL INT RHF INT CPU TIMES * 9.18 8.32 0.23 0.49 REAL TIME * 12.88 SEC DISK USED * 3.21 GB SF USED * 0.02 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 41+ 40- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.62E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 205 Previous basis size: 63 Previous occupation: 41 Previous closed-shells: 40 Previous core-orbitals: 10 Present occupation: 41 Present closed-shells: 40 Present core-orbitals: 10 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999840 < 2.1| 2.1> = 0.999840 < 3.1| 3.1> = 0.999840 < 4.1| 4.1> = 0.999839 < 5.1| 5.1> = 0.999830 < 6.1| 6.1> = 0.999829 < 7.1| 7.1> = 0.999829 < 8.1| 8.1> = 0.999829 < 9.1| 9.1> = 0.999829 <10.1|10.1> = 0.999829 <11.1|11.1> = 0.999693 <12.1|12.1> = 0.999658 <13.1|13.1> = 0.999655 <14.1|14.1> = 0.999590 <15.1|15.1> = 0.999793 <16.1|16.1> = 0.999845 <17.1|17.1> = 0.999863 <18.1|18.1> = 0.999679 <19.1|19.1> = 0.999612 <20.1|20.1> = 0.998654 <21.1|21.1> = 0.998756 <22.1|22.1> = 0.998812 <23.1|23.1> = 0.998427 <24.1|24.1> = 0.998768 <25.1|25.1> = 0.998949 <26.1|26.1> = 0.998410 <27.1|27.1> = 0.999209 <28.1|28.1> = 0.998666 <29.1|29.1> = 0.998644 <30.1|30.1> = 0.998458 <31.1|31.1> = 0.997340 <32.1|32.1> = 0.998532 <33.1|33.1> = 0.997280 <34.1|34.1> = 0.998797 <35.1|35.1> = 0.998591 <36.1|36.1> = 0.997388 <37.1|37.1> = 0.997646 <38.1|38.1> = 0.997179 <39.1|39.1> = 0.996453 <40.1|40.1> = 0.995851 <41.1|41.1> = 0.995833 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -533.28072770 1651.705156 0.33501 -1.18519 -0.03117 0 start 2 0.000D+00 0.115D-01 -533.87291563 1640.319102 0.31992 -1.02647 0.01456 1 diag,B 3 0.195D-01 0.252D-02 -533.92358377 1640.549074 0.52576 -1.28291 0.05891 2 diag,B 4 0.601D-02 0.893D-03 -533.93241613 1640.199093 0.54721 -1.32010 0.06382 3 diag,B 5 0.223D-02 0.328D-03 -533.93453617 1640.063698 0.62473 -1.35979 0.09882 4 diag,B 6 0.937D-03 0.145D-03 -533.93518264 1640.139002 0.65995 -1.36849 0.10918 5 diag,B 7 0.454D-03 0.710D-04 -533.93547926 1640.113754 0.68702 -1.36228 0.12397 6 diag,B 8 0.178D-03 0.609D-04 -533.93575889 1640.119477 0.71149 -1.35361 0.13274 7 orth 9 0.170D-03 0.517D-04 -533.93620366 1640.125715 0.75484 -1.33555 0.14985 8 diag,B 10 0.308D-03 0.424D-04 -533.93676236 1640.116988 0.82395 -1.30595 0.17357 9 diag,B 11 0.512D-03 0.302D-04 -533.93704002 1640.117732 0.86740 -1.28788 0.18754 9 diag,B 12 0.362D-03 0.228D-04 -533.93723458 1640.120546 0.90882 -1.27107 0.20005 9 diag,B 13 0.369D-03 0.144D-04 -533.93731306 1640.120302 0.93921 -1.25869 0.20967 9 diag,B 14 0.287D-03 0.975D-05 -533.93732635 1640.124107 0.94641 -1.25586 0.21167 9 diag,B 15 0.952D-04 0.638D-05 -533.93732939 1640.124440 0.95239 -1.25304 0.21375 9 diag,B 16 0.607D-04 0.241D-05 -533.93732984 1640.123801 0.95170 -1.25322 0.21363 9 diag,B 17 0.118D-04 0.229D-05 -533.93733016 1640.124051 0.95162 -1.25311 0.21365 9 diag,B 18 0.949D-05 0.137D-05 -533.93733029 1640.123924 0.95100 -1.25328 0.21352 9 orth 19 0.466D-05 0.102D-05 -533.93733037 1640.123932 0.95037 -1.25346 0.21326 0 orth Final alpha occupancy: 41 Final beta occupancy: 40 !RHF STATE 1.1 Energy -533.937330366588 Nuclear energy 632.36419221 One-electron energy -1986.36348869 Two-electron energy 820.06196611 Virial quotient -1.00029971 !RHF STATE 1.1 Dipole moment 0.95036961 -1.25346344 0.21326281 Dipole moment /Debye 2.41544039 -3.18577760 0.54202448 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.653167 -20.645289 -20.635887 -20.622144 -11.326660 -11.321755 -11.252998 -11.242593 -11.242030 -11.239602 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.524042 -1.496514 -1.253759 -1.207977 -1.086624 -1.046583 -0.966846 -0.944491 -0.864948 -0.796877 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.717178 -0.710819 -0.694930 -0.664858 -0.646467 -0.631565 -0.605192 -0.589959 -0.583255 -0.578778 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.571301 -0.557167 -0.549857 -0.529374 -0.519508 -0.509002 -0.499444 -0.483057 -0.445562 -0.443212 41.1 42.1 43.1 -0.437019 0.166559 0.189786 HOMO 41.1 -0.437019 = -11.8919eV LUMO 42.1 0.166559 = 4.5323eV LUMO-HOMO 0.603579 = 16.4242eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.49 500 610 700 900 950 970 1001 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 6 2.10 700 1000 520 2100 1001 2101 GEOM BASIS MCVARS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT CPU TIMES * 16.90 7.72 8.32 0.23 0.49 REAL TIME * 22.35 SEC DISK USED * 3.27 GB SF USED * 0.17 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING BASIS = VDZ-F12 Recomputing integrals since basis changed Using spherical harmonics Library entry C S cc-pVDZ-F12 selected for orbital group 1 Library entry C P cc-pVDZ-F12 selected for orbital group 1 Library entry C D cc-pVDZ-F12 selected for orbital group 1 Library entry H S cc-pVDZ-F12 selected for orbital group 2 Library entry H P cc-pVDZ-F12 selected for orbital group 2 Library entry O S cc-pVDZ-F12 selected for orbital group 11 Library entry O P cc-pVDZ-F12 selected for orbital group 11 Library entry O D cc-pVDZ-F12 selected for orbital group 11 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 -0.718466792 -1.157853539 3.466493665 2 H 1.00 1.154077062 -1.746867029 4.080825708 3 H 1.00 -1.050380004 0.754775849 4.139874911 4 H 1.00 -2.104393350 -2.418958676 4.320282761 5 C 6.00 -0.899705859 -1.339016696 0.610140554 6 C 6.00 0.682330862 0.691849568 -0.857560140 7 H 1.00 -1.057980057 0.625134500 -2.609981730 8 C 6.00 3.309364167 0.085848424 -1.776772580 9 H 1.00 3.900434757 1.631737313 -3.003570627 10 H 1.00 3.205681606 -1.601068137 -2.951265291 11 C 6.00 5.259959838 -0.280251718 0.325949644 12 H 1.00 4.810821492 -1.909409737 1.503481960 13 H 1.00 7.124758770 -0.592719330 -0.486370527 14 H 1.00 5.355019308 1.379364365 1.538017641 15 C 6.00 -0.354690886 -3.995483305 -0.337969595 16 H 1.00 -0.584751742 -4.118511262 -2.376238747 17 H 1.00 1.551765814 -4.584270149 0.164334375 18 H 1.00 -1.686479822 -5.292195232 0.545963609 19 O 8.00 -3.429094426 -0.604701326 -0.073101913 20 O 8.00 -3.359191551 -0.218168222 -2.687371588 21 O 8.00 0.750283247 3.047393484 0.188512012 22 O 8.00 -1.649028649 4.106565282 0.766284311 23 H 1.00 -2.836012208 2.699673766 0.616425524 Bond lengths in Bohr (Angstrom) 1-2 2.056881435 1-3 2.054692157 1-4 2.059158666 1-5 2.867825097 5-6 2.963343263 ( 1.088454777) ( 1.087296261) ( 1.089659836) ( 1.517587681) ( 1.568133717) 5-15 2.872763307 5-19 2.721000893 6- 7 2.470650608 6- 8 2.848419366 6-21 2.578269112 ( 1.520200869) ( 1.439891658) ( 1.307411993) ( 1.507318610) ( 1.364361253) 7-20 2.452085441 8- 9 2.060138429 8-10 2.058123098 8-11 2.891417219 11-12 2.059724122 ( 1.297587730) ( 1.090178304) ( 1.089111837) ( 1.530072094) ( 1.089959062) 11-13 2.057905519 11-14 2.057296934 15-16 2.054897811 15-17 2.057560783 15-18 2.058266625 ( 1.088996699) ( 1.088674650) ( 1.087405088) ( 1.088814272) ( 1.089187788) 19-20 2.643614984 21-22 2.685584350 22-23 1.846816549 ( 1.398940799) ( 1.421150031) ( 0.977293227) Bond angles 1- 5- 6 114.59945493 1- 5-15 112.03290089 1- 5-19 106.96541235 2- 1- 3 108.40560888 2-1-4 108.27139848 2-1-5 109.68937707 3-1-4 108.99477876 3-1-5 112.02505026 4- 1- 5 109.37490185 5- 6- 7 87.52083308 5- 6- 8 120.42465472 5- 6-21 116.05584452 5-15-16 111.19148338 5-15-17 111.08961850 5-15-18 108.54666374 5-19-20 105.25948529 6- 5-15 111.65295698 6- 5-19 100.77533078 6- 7-20 133.84627628 6- 8- 9 107.28571267 6- 8-10 108.18428692 6- 8-11 114.48385347 6-21-22 115.09135524 7- 6- 8 114.51964099 7- 6-21 109.33040977 7-20-19 92.51548929 8- 6-21 107.51743130 8-11-12 111.64136633 8-11-13 110.08886252 8-11-14 110.94559805 9- 8-10 106.83816882 9- 8-11 109.54318919 10- 8-11 110.19447869 12-11-13 107.64774334 12-11-14 108.13901320 13-11-14 108.25068455 15- 5-19 110.06202130 16-15-17 109.19312605 16-15-18 108.41032439 17-15-18 108.32489726 21-22-23 104.85096060 NUCLEAR CHARGE: 81 NUMBER OF PRIMITIVE AOS: 553 NUMBER OF SYMMETRY AOS: 533 NUMBER OF CONTRACTIONS: 417 ( 417A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 53 ( 53A ) NUCLEAR REPULSION ENERGY 632.36419221 Eigenvalues of metric 1 0.215E-04 0.559E-04 0.875E-04 0.100E-03 0.125E-03 0.147E-03 0.176E-03 0.204E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 14759.231 MB (compressed) written to integral file ( 45.1%) Node minimum: 2034.762 MB, node maximum: 2190.213 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 542552325. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 17 SEGMENT LENGTH: 31995432 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 4086035723. AND WROTE 487972028. INTEGRALS IN 1406 RECORDS. CPU TIME: 82.58 SEC, REAL TIME: 120.05 SEC SORT2 READ 3388391057. AND WROTE 3797866281. INTEGRALS IN 55069 RECORDS. CPU TIME: 12.45 SEC, REAL TIME: 29.34 SEC Node minimum: 542514975. Node maximum: 542589678. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.32 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 7 2.68 700 1000 520 2100 1001 2101 1002 GEOM BASIS MCVARS RHF BASIS RHF BASIS PROGRAMS * TOTAL INT RHF INT RHF INT CPU TIMES * 134.71 117.81 7.72 8.32 0.23 0.49 REAL TIME * 197.38 SEC DISK USED * 55.32 GB SF USED * 0.17 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 41+ 40- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.62E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 417 Previous basis size: 205 Previous occupation: 41 Previous closed-shells: 40 Previous core-orbitals: 10 Present occupation: 41 Present closed-shells: 40 Present core-orbitals: 10 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999998 < 2.1| 2.1> = 0.999998 < 3.1| 3.1> = 0.999998 < 4.1| 4.1> = 0.999998 < 5.1| 5.1> = 0.999999 < 6.1| 6.1> = 0.999999 < 7.1| 7.1> = 0.999999 < 8.1| 8.1> = 0.999999 < 9.1| 9.1> = 0.999999 <10.1|10.1> = 0.999999 <11.1|11.1> = 0.999964 <12.1|12.1> = 0.999957 <13.1|13.1> = 0.999951 <14.1|14.1> = 0.999957 <15.1|15.1> = 0.999949 <16.1|16.1> = 0.999953 <17.1|17.1> = 0.999958 <18.1|18.1> = 0.999947 <19.1|19.1> = 0.999951 <20.1|20.1> = 0.999909 <21.1|21.1> = 0.999905 <22.1|22.1> = 0.999915 <23.1|23.1> = 0.999911 <24.1|24.1> = 0.999896 <25.1|25.1> = 0.999899 <26.1|26.1> = 0.999913 <27.1|27.1> = 0.999907 <28.1|28.1> = 0.999913 <29.1|29.1> = 0.999908 <30.1|30.1> = 0.999910 <31.1|31.1> = 0.999898 <32.1|32.1> = 0.999930 <33.1|33.1> = 0.999906 <34.1|34.1> = 0.999899 <35.1|35.1> = 0.999889 <36.1|36.1> = 0.999895 <37.1|37.1> = 0.999872 <38.1|38.1> = 0.999867 <39.1|39.1> = 0.999835 <40.1|40.1> = 0.999825 <41.1|41.1> = 0.999847 Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -534.02464480 1640.123573 0.95304 -1.25425 0.21455 0 start 2 0.000D+00 0.277D-02 -534.07722552 1640.908755 0.93698 -1.23107 0.21797 1 diag,B 3 0.949D-02 0.428D-03 -534.08036578 1640.446644 0.94306 -1.23498 0.21955 2 diag,B 4 0.222D-02 0.924D-04 -534.08069002 1640.420421 0.95786 -1.25071 0.22004 3 diag,B 5 0.582D-03 0.302D-04 -534.08073142 1640.334113 0.96928 -1.25841 0.22492 4 diag,B 6 0.181D-03 0.120D-04 -534.08073733 1640.334079 0.97374 -1.26195 0.22484 5 diag,B 7 0.608D-04 0.488D-05 -534.08073931 1640.333849 0.97744 -1.26311 0.22645 6 diag,B 8 0.257D-04 0.338D-05 -534.08074083 1640.333750 0.97994 -1.26322 0.22718 7 orth 9 0.123D-04 0.269D-05 -534.08074242 1640.334119 0.98237 -1.26264 0.22800 8 diag,B 10 0.886D-05 0.248D-05 -534.08074498 1640.334082 0.98639 -1.26133 0.22932 9 diag,B 11 0.144D-04 0.216D-05 -534.08074914 1640.333610 0.99474 -1.25828 0.23212 9 diag,B 12 0.290D-04 0.152D-05 -534.08075176 1640.333587 1.00389 -1.25486 0.23509 9 diag,B 13 0.320D-04 0.828D-06 -534.08075232 1640.333738 1.00805 -1.25320 0.23645 9 diag,B 14 0.153D-04 0.513D-06 -534.08075243 1640.333724 1.00922 -1.25271 0.23680 9 diag,B 15 0.479D-05 0.400D-06 -534.08075247 1640.333775 1.00932 -1.25266 0.23681 0 orth Final alpha occupancy: 41 Final beta occupancy: 40 !RHF STATE 1.1 Energy -534.080752473852 Nuclear energy 632.36419221 One-electron energy -1986.61183197 Two-electron energy 820.16688729 Virial quotient -1.00101037 !RHF STATE 1.1 Dipole moment 1.00932111 -1.25266366 0.23681210 Dipole moment /Debye 2.56527033 -3.18374491 0.60187690 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.650298 -20.644543 -20.639142 -20.622848 -11.329173 -11.323153 -11.249620 -11.235885 -11.235500 -11.233743 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.521451 -1.495682 -1.254626 -1.205645 -1.086326 -1.046308 -0.966328 -0.944923 -0.865358 -0.799105 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.718762 -0.712749 -0.696565 -0.666620 -0.648994 -0.633753 -0.608073 -0.592263 -0.586103 -0.581061 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.572817 -0.558588 -0.551725 -0.531377 -0.521069 -0.510756 -0.501736 -0.485619 -0.447937 -0.446241 41.1 42.1 43.1 -0.433149 0.039616 0.049118 HOMO 41.1 -0.433149 = -11.7866eV LUMO 42.1 0.039616 = 1.0780eV LUMO-HOMO 0.472765 = 12.8646eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.32 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 8 7.59 700 1000 520 2100 1001 2101 1002 2102 GEOM BASIS MCVARS RHF BASIS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT RHF INT CPU TIMES * 281.53 146.81 117.81 7.72 8.32 0.23 0.49 REAL TIME * 424.32 SEC DISK USED * 55.53 GB SF USED * 0.70 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * CCSD (Restricted open-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Density fitting integral evaluation by F.R. Manby, 2003,2007, G. Knizia, 2010 Basis set CC-PVDZ/JKFIT generated. Number of basis functions: 999 Basis set CC-PVDZ-F12/OPTRI generated. Number of basis functions: 946 Basis set AUG-CC-PVDZ/MP2FIT generated. Number of basis functions: 1019 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.62D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 10 ( 10 ) Number of closed-shell orbitals: 30 ( 30 ) Number of active orbitals: 1 ( 1 ) Number of external orbitals: 376 ( 376 ) Number of N-1 electron functions: 61 Number of N-2 electron functions: 1830 Number of singly external CSFs: 22997 Number of doubly external CSFs: 195968370 Total number of CSFs: 195991367 Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Integral transformation finished. Total CPU: 762.45 sec, npass= 1 Memory used:1303.34 MW Geminal basis: OPTFULL GEM_TYPE=SLATER BETA=0.9 NGEM=6 Optimizing Gaussian exponents for each gem_beta Geminal optimization for beta= 0.9000 Weight function: m=0, omega= 1.3652 Augmented Hessian optimization of geminal fit. Trust ratio= 0.40000 Convergence reached after 14 iterations. Final gradient= 1.48D-16, Step= 1.93D-07, Delta= 1.32D-09 Alpha: 0.16713 0.72638 2.57315 8.59263 32.33955 179.26007 Coeff: 0.29008 0.30523 0.17630 0.10448 0.06448 0.03994 WFN_F12=FIX,EG DECOUPLE_EXPL=F HYBRID=0 NOX=F SEMIINT_F12=T CORE_SINGLES=F AO(A)-basis ORBITAL loaded. Number of functions: 417 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 946 DF-basis CC-PVDZ/JKFIT loaded. Number of functions: 999 Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 THRSW= 1.00D-05 THROV= 1.00D-12 THRF12= 1.00D-08 CPU time for one-electron matrices 21.41 sec Construction of ABS: Pseudo-inverse stability 3.62E-10 Smallest eigenvalue of S 1.16E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 7.75E-08 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.16E-05 (threshold= 1.16E-05, 0 functions deleted, 946 kept) Construction of CABS: Pseudo-inverse stability 1.05E-09 Smallest eigenvalue of S 1.03E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.03E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.03E-06 (threshold= 1.03E-06, 0 functions deleted, 946 kept) CPU time for basis constructions 2.30 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 3.13 sec TOTAL ALPHA BETA Singles Contributions MO -0.007524440 -0.003704008 -0.003820432 Singles Contributions CABS -0.023543738 -0.011972006 -0.011571732 Pure DF-RHF relaxation -0.023384047 CPU time for singles 9.23 sec AO(A)-basis ORBITAL loaded. Number of functions: 417 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 946 DF-basis AUG-CC-PVDZ/MP2FIT loaded. Number of functions: 1019 Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 THRSW= 1.00D-05 THROV= 1.00D-12 THRF12= 1.00D-08 CPU time for transformed integrals 520.45 sec CPU time for F12 matrices 471.00 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 1.56113903 -2.24519496 -536.34933148 -2.2686E+00 5.55E-01 21.05 1 1 1 0 0 2 1.56064197 -2.24364257 -536.34777909 1.5524E-03 2.47E-04 122.05 0 0 0 1 1 3 1.56119237 -2.24420012 -536.34833664 -5.5755E-04 2.14E-06 273.78 0 0 0 2 2 4 1.56120564 -2.24420392 -536.34834044 -3.7936E-06 1.65E-08 423.43 0 0 0 3 3 5 1.56120756 -2.24420395 -536.34834047 -2.9048E-08 1.66E-10 578.53 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.56485738 -2.25582740 -536.35996393 -1.1623E-02 5.21E-04 708.27 1 1 1 1 1 7 1.56485517 -2.25582841 -536.35996493 -1.0036E-06 2.10E-08 888.85 1 1 1 2 2 8 1.56485553 -2.25582818 -536.35996470 2.2724E-07 3.72E-11 1091.55 1 1 1 3 3 CPU time for iterative RMP2-F12 1091.55 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.379904114 -0.331413223 -0.025387963 -0.023102927 RMP2-F12/3*C(FIX) -0.368279878 -0.323112443 -0.023669932 -0.021497502 RMP2-F12/3*C(DX) -0.372954783 -0.327674915 -0.023734684 -0.021545185 RMP2-F12/3*C(FIX,DX) -0.409908354 -0.363342698 -0.024456004 -0.022109652 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.868399627 -1.392099337 -0.239274762 -0.237025528 RMP2-F12/3C(FIX) -2.248303740 -1.723512561 -0.264662725 -0.260128455 RMP2-F12/3*C(FIX) -2.236679505 -1.715211780 -0.262944694 -0.258523030 RMP2-F12/3*C(DX) -2.241354410 -1.719774252 -0.263009445 -0.258570713 RMP2-F12/3*C(FIX,DX) -2.278307981 -1.755442036 -0.263730765 -0.259135180 Reference energy -534.080752473854 CABS relaxation correction to RHF -0.023384046855 New reference energy -534.104136520709 RMP2-F12 singles (MO) energy -0.007524440398 RMP2-F12 pair energy -2.248303740439 RMP2-F12 correlation energy -2.255828180837 RMP2-F12/3C(FIX) energy -536.359964701547 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.55430849 -1.86909224 -535.94984471 -1.86909224 -0.00632024 0.66D-04 0.24D-02 1 1 3163.56 2 1.56012678 -1.87589136 -535.95664383 -0.00679912 -0.00001219 0.28D-05 0.49D-05 2 2 3368.48 3 1.56030797 -1.87599650 -535.95674897 -0.00010514 -0.00000015 0.13D-06 0.26D-07 3 3 3583.47 4 1.56031343 -1.87599676 -535.95674924 -0.00000027 0.00000000 0.36D-08 0.27D-09 4 4 3812.37 Norm of t1 vector: 0.06241227 S-energy: -0.00626917 T1 diagnostic: 0.00072338 Norm of t2 vector: 0.74593441 P-energy: -1.86972759 Alpha-Beta: -1.39428424 Alpha-Alpha: -0.23909673 Beta-Beta: -0.23634663 Spin contamination 0.00000000 Reference energy -534.104136520708 RHF-RMP2 correlation energy -1.875996764048 !RHF-RMP2 energy -535.980133284757 (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 1.54238137 -1.82854627 -535.90929875 -1.82854627 -0.05606093 0.12D-01 0.98D-02 0 0 9739.84 2 1.58650433 -1.87596357 -535.95671604 -0.04741729 -0.00543199 0.69D-03 0.16D-02 1 1 11919.37 3 1.60596767 -1.88407818 -535.96483065 -0.00811461 -0.00113461 0.84D-03 0.15D-03 2 2 14412.66 4 1.62036147 -1.89086928 -535.97162175 -0.00679110 -0.00025202 0.20D-03 0.40D-04 3 3 16800.80 5 1.62924612 -1.89208944 -535.97284192 -0.00122017 -0.00010423 0.13D-03 0.72D-05 4 4 19054.81 6 1.63572252 -1.89247222 -535.97322469 -0.00038278 -0.00003705 0.37D-04 0.48D-05 5 5 21574.90 7 1.64257394 -1.89301089 -535.97376336 -0.00053867 -0.00000865 0.88D-05 0.97D-06 6 6 24134.83 8 1.64439644 -1.89306650 -535.97381897 -0.00005561 -0.00000325 0.31D-05 0.41D-06 6 2 27064.85 9 1.64546481 -1.89314680 -535.97389928 -0.00008030 -0.00000152 0.16D-05 0.15D-06 6 1 30434.80 10 1.64577057 -1.89314729 -535.97389976 -0.00000048 -0.00000071 0.77D-06 0.72D-07 6 4 33124.57 11 1.64633077 -1.89317179 -535.97392426 -0.00002451 -0.00000032 0.34D-06 0.33D-07 6 3 35240.64 12 1.64631087 -1.89316593 -535.97391840 0.00000586 -0.00000014 0.13D-06 0.20D-07 6 6 38119.20 13 1.64660882 -1.89317051 -535.97392298 -0.00000458 -0.00000004 0.33D-07 0.54D-08 6 5 40472.88 14 1.64656694 -1.89316265 -535.97391512 0.00000786 -0.00000001 0.63D-08 0.19D-08 6 1 43136.02 15 1.64656822 -1.89316044 -535.97391291 0.00000221 0.00000000 0.18D-08 0.47D-09 6 2 45747.12 16 1.64656540 -1.89316060 -535.97391307 -0.00000016 0.00000000 0.60D-09 0.12D-09 6 4 48998.91 Norm of t1 vector: 0.23594639 S-energy: -0.00634481 T1 diagnostic: 0.02053805 D1 diagnostic: 0.12454520 Norm of t2 vector: 0.76869675 P-energy: -1.88681578 Alpha-Beta: -1.46022995 Alpha-Alpha: -0.21380175 Beta-Beta: -0.21278409 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 29 1 1 -0.08766109 30 1 1 0.12646125 Spin contamination 0.00000000 For full I/O caching in triples, increase memory by 148.01 Mwords to 3008.29 Mwords. RESULTS ======= Reference energy -534.080752473853 CABS relaxation correction to RHF -0.023384046855 New reference energy -534.104136520708 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.006344813900 RCCSD-F12a pair energy -2.253918750379 RCCSD-F12a correlation energy -2.260263564279 Triples (T) contribution -0.083012850947 Total correlation energy -2.343276415226 RHF-RCCSD-F12a energy -536.364400084987 RHF-RCCSD[T]-F12a energy -536.451517725067 RHF-RCCSD-T-F12a energy -536.446068503189 !RHF-RCCSD(T)-F12a energy -536.447412935934 Program statistics: Available memory in ccsd: 2859991902 Min. memory needed in ccsd: 535644263 Max. memory used in ccsd: 790373148 Max. memory used in cckext: 648771869 (16 integral passes) Max. memory used in cckint: 1303342140 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 14.34 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 960(1) T V H0 H01 AOSYM SMH MOLCAS OPER ABASIS 2 9 9.69 700 1000 520 2100 1001 2101 1002 2102 7360 GEOM BASIS MCVARS RHF BASIS RHF BASIS RHF F12ABS PROGRAMS * TOTAL F12A RHF INT RHF INT RHF INT CPU TIMES * 129948.97 129667.45 146.81 117.81 7.72 8.32 0.23 0.49 REAL TIME * 141202.11 SEC DISK USED * 230.17 GB SF USED * 172.10 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -536.44741294 -534.08075247 -533.93733037 -527.20981503 ********************************************************************************************************************************** Variable memory released