Primary working directories : /scratch/8236228 Secondary working directories : /scratch/8236228 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/methyl/24-hp/irc-via-17ooh-15/avtz/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/methyl/24-hp/irc-via-17ooh-15/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 node120.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 -1.1709099055 -1.3429105794 -0.7305732612 H -0.8183368285 -1.3550048289 -1.7602387127 H -0.4338294061 -1.8455931111 -0.1112348457 H -2.1113944161 -1.8899437761 -0.6693016556 C -1.3758630735 0.0922096816 -0.288999333 C -0.1305889024 0.9808623577 -0.3689493696 H -0.3562296762 1.9079886356 0.1600245885 H 0.0247625518 1.2522993106 -1.4162469223 C 1.1857501506 0.4276975558 0.1640207511 H 1.0087615255 -0.2054659538 1.0360766619 C 2.166817787 1.5317596026 0.5105682006 H 1.7992558157 2.1050914294 1.3618809733 H 3.134274306 1.1090897627 0.7723785246 H 2.2971446829 2.2065287313 -0.3367345546 C -2.5275372678 0.7488664247 -1.0323217373 H -2.688421526 1.767725619 -0.6807460003 H -2.3021424162 0.7824346778 -2.0972735011 H -3.4467334365 0.1822671144 -0.8906646476 O -1.8573195387 0.1105429465 1.1139181387 O -1.1755251585 -0.636521216 1.9269694566 H 2.4132108717 -1.9944788871 -0.2614297922 O 1.6860756547 -0.3923102625 -0.8958003967 O 2.8027522059 -1.1265602347 -0.4100435654 } 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= 0.86 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/node120.steno.dcsc.ku.dk(x86_64) 64 bit mpp version DATE: 29-Nov-17 TIME: 00:14:43 ********************************************************************************************************************************** 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 -2.212699046 -2.537733214 -1.380583383 2 H 1.00 -1.546432489 -2.560588033 -3.326369093 3 H 1.00 -0.819818765 -3.487665530 -0.210203395 4 H 1.00 -3.989957202 -3.571476141 -1.264796828 5 C 6.00 -2.600004403 0.174251045 -0.546129592 6 C 6.00 -0.246777261 1.853561229 -0.697213265 7 H 1.00 -0.673176528 3.605575983 0.302402647 8 H 1.00 0.046794441 2.366502732 -2.676318818 9 C 6.00 2.240743045 0.808231248 0.309954299 10 H 1.00 1.906283015 -0.388274382 1.957901142 11 C 6.00 4.094692194 2.894606148 0.964834071 12 H 1.00 3.400100732 3.978046283 2.573582063 13 H 1.00 5.922920059 2.095875907 1.459583881 14 H 1.00 4.340974335 4.169735003 -0.636336087 15 C 6.00 -4.776353223 1.415152452 -1.950805363 16 H 1.00 -5.080380410 3.340517295 -1.286423506 17 H 1.00 -4.350418682 1.478587257 -3.963272540 18 H 1.00 -6.513382243 0.344434929 -1.683112259 19 O 8.00 -3.509825267 0.208895895 2.105000215 20 O 8.00 -2.221420610 -1.202850775 3.641444537 21 H 1.00 4.560307645 -3.769018872 -0.494030710 22 O 8.00 3.186221224 -0.741358955 -1.692817418 23 O 8.00 5.296434083 -2.128890314 -0.774870041 Bond lengths in Bohr (Angstrom) 1-2 2.056821698 1-3 2.052383053 1-4 2.059290537 1-5 2.863769752 5-6 2.894924343 ( 1.088423166) ( 1.086074336) ( 1.089729619) ( 1.515441684) ( 1.531927984) 5-15 2.872184623 5-19 2.803116751 6- 7 2.061699300 6- 8 2.065466562 6- 9 2.880079608 ( 1.519894643) ( 1.483345499) ( 1.091004282) ( 1.092997831) ( 1.524072488) 9-10 2.063787302 9-11 2.866872022 9-22 2.703008201 11-12 2.060186868 11-13 2.055520494 ( 1.092109205) ( 1.517083335) ( 1.430370336) ( 1.090203937) ( 1.087734598) 11-14 2.061638757 15-16 2.059336195 15-17 2.058025351 15-18 2.058000347 19-20 2.452279831 ( 1.090972243) ( 1.089753780) ( 1.089060111) ( 1.089046880) ( 1.297690597) 21-23 1.819553392 22-23 2.687167463 ( 0.962866186) ( 1.421987778) Bond angles 1- 5- 6 115.09993466 1- 5-15 111.66110039 1- 5-19 109.34070700 2- 1- 3 108.32981232 2-1-4 109.09764507 2-1-5 109.26786600 3-1-4 108.74225464 3-1-5 111.34201773 4-1-5 110.01579275 5-6-7 107.42939996 5-6-8 108.03539384 5-6-9 118.24800634 5-15-16 110.97866368 5-15-17 109.55611434 5-15-18 110.55841190 5-19-20 114.51441603 6- 5-15 109.86473839 6- 5-19 107.82016078 6- 9-10 110.46849108 6- 9-11 111.97979793 6- 9-22 104.54124154 7- 6- 8 106.43546553 7- 6- 9 108.51241027 8- 6- 9 107.60513578 9-11-12 110.06392198 9-11-13 110.32623399 9-11-14 110.48481486 9-22-23 108.51750383 10- 9-11 110.14045240 10- 9-22 108.41910889 11- 9-22 111.11626935 12-11-13 108.43740997 12-11-14 108.75212963 13-11-14 108.72466725 15- 5-19 102.19642448 16-15-17 108.49454559 16-15-18 108.65394554 17-15-18 108.53691453 21-23-22 101.56390745 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 605.10725857 Eigenvalues of metric 1 0.200E+00 0.209E+00 0.222E+00 0.226E+00 0.274E+00 0.307E+00 0.346E+00 0.354E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 11.010 MB (compressed) written to integral file ( 66.3%) Node minimum: 1.573 MB, node maximum: 1.573 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 2180581. AND WROTE 239752. INTEGRALS IN 1 RECORDS. CPU TIME: 0.07 SEC, REAL TIME: 0.12 SEC SORT2 READ 1717612. AND WROTE 2033136. INTEGRALS IN 42 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 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 * 0.58 0.46 REAL TIME * 1.92 SEC DISK USED * 35.76 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 -527.18401947 1595.703536 -0.75149 0.32508 -0.92462 0 start 2 0.000D+00 0.740D-02 -527.27912536 1593.160300 -0.26839 -0.03445 -0.61062 1 diag,B 3 0.115D-01 0.249D-02 -527.29409605 1591.965466 -0.26910 -0.01817 -0.46773 2 diag,B 4 0.386D-02 0.114D-02 -527.30156113 1591.500583 -0.24768 -0.04539 -0.35030 3 diag,B 5 0.266D-02 0.732D-03 -527.30561907 1591.457722 -0.25575 -0.05617 -0.29881 4 diag,B 6 0.179D-02 0.499D-03 -527.30856008 1591.396754 -0.26620 -0.06526 -0.26348 5 diag,B 7 0.271D-02 0.112D-03 -527.30860077 1591.425890 -0.25396 -0.07392 -0.26447 6 fixocc 8 0.239D-03 0.574D-04 -527.30861571 1591.414430 -0.25620 -0.07275 -0.26308 7 diag,B 9 0.256D-03 0.167D-04 -527.30861699 1591.419181 -0.25497 -0.07329 -0.26341 8 diag,B 10 0.624D-04 0.683D-05 -527.30861742 1591.418417 -0.25503 -0.07322 -0.26342 9 orth 11 0.242D-04 0.554D-05 -527.30861794 1591.418748 -0.25488 -0.07332 -0.26346 9 diag,B 12 0.246D-04 0.498D-05 -527.30861917 1591.418699 -0.25495 -0.07337 -0.26333 9 diag,B 13 0.641D-04 0.414D-05 -527.30862098 1591.419269 -0.25503 -0.07337 -0.26329 9 diag,B 14 0.138D-03 0.243D-05 -527.30862156 1591.419488 -0.25505 -0.07328 -0.26330 9 diag,B 15 0.102D-03 0.107D-05 -527.30862160 1591.419502 -0.25499 -0.07324 -0.26326 9 diag,B 16 0.281D-04 0.463D-06 -527.30862161 1591.419508 -0.25496 -0.07323 -0.26323 9 diag,B 17 0.639D-05 0.187D-06 -527.30862161 1591.419498 -0.25496 -0.07323 -0.26324 0 orth Final alpha occupancy: 41 Final beta occupancy: 40 !RHF STATE 1.1 Energy -527.308621607387 Nuclear energy 605.10725857 One-electron energy -1928.12562906 Two-electron energy 795.70974888 Virial quotient -1.00901147 !RHF STATE 1.1 Dipole moment -0.25496171 -0.07322678 -0.26323799 Dipole moment /Debye -0.64800559 -0.18611173 -0.66904041 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.336478 -20.327939 -20.309735 -20.308948 -11.118645 -11.108175 -11.060217 -11.052599 -11.051864 -11.043115 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.452839 -1.405222 -1.156006 -1.107191 -0.999261 -0.974083 -0.917304 -0.907841 -0.774907 -0.725489 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.635640 -0.626187 -0.618494 -0.589518 -0.585297 -0.554758 -0.535460 -0.528146 -0.510702 -0.509394 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.502134 -0.499017 -0.490182 -0.478412 -0.451400 -0.420094 -0.413626 -0.363565 -0.347652 -0.331162 41.1 42.1 43.1 -0.448728 0.463030 0.475970 HOMO 41.1 -0.448728 = -12.2105eV LUMO 42.1 0.463030 = 12.5997eV LUMO-HOMO 0.911758 = 24.8102eV ********************************************************************************************************************************** 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 * 0.77 0.19 0.46 REAL TIME * 2.43 SEC DISK USED * 102.16 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 -2.212699046 -2.537733214 -1.380583383 2 H 1.00 -1.546432489 -2.560588033 -3.326369093 3 H 1.00 -0.819818765 -3.487665530 -0.210203395 4 H 1.00 -3.989957202 -3.571476141 -1.264796828 5 C 6.00 -2.600004403 0.174251045 -0.546129592 6 C 6.00 -0.246777261 1.853561229 -0.697213265 7 H 1.00 -0.673176528 3.605575983 0.302402647 8 H 1.00 0.046794441 2.366502732 -2.676318818 9 C 6.00 2.240743045 0.808231248 0.309954299 10 H 1.00 1.906283015 -0.388274382 1.957901142 11 C 6.00 4.094692194 2.894606148 0.964834071 12 H 1.00 3.400100732 3.978046283 2.573582063 13 H 1.00 5.922920059 2.095875907 1.459583881 14 H 1.00 4.340974335 4.169735003 -0.636336087 15 C 6.00 -4.776353223 1.415152452 -1.950805363 16 H 1.00 -5.080380410 3.340517295 -1.286423506 17 H 1.00 -4.350418682 1.478587257 -3.963272540 18 H 1.00 -6.513382243 0.344434929 -1.683112259 19 O 8.00 -3.509825267 0.208895895 2.105000215 20 O 8.00 -2.221420610 -1.202850775 3.641444537 21 H 1.00 4.560307645 -3.769018872 -0.494030710 22 O 8.00 3.186221224 -0.741358955 -1.692817418 23 O 8.00 5.296434083 -2.128890314 -0.774870041 Bond lengths in Bohr (Angstrom) 1-2 2.056821698 1-3 2.052383053 1-4 2.059290537 1-5 2.863769752 5-6 2.894924343 ( 1.088423166) ( 1.086074336) ( 1.089729619) ( 1.515441684) ( 1.531927984) 5-15 2.872184623 5-19 2.803116751 6- 7 2.061699300 6- 8 2.065466562 6- 9 2.880079608 ( 1.519894643) ( 1.483345499) ( 1.091004282) ( 1.092997831) ( 1.524072488) 9-10 2.063787302 9-11 2.866872022 9-22 2.703008201 11-12 2.060186868 11-13 2.055520494 ( 1.092109205) ( 1.517083335) ( 1.430370336) ( 1.090203937) ( 1.087734598) 11-14 2.061638757 15-16 2.059336195 15-17 2.058025351 15-18 2.058000347 19-20 2.452279831 ( 1.090972243) ( 1.089753780) ( 1.089060111) ( 1.089046880) ( 1.297690597) 21-23 1.819553392 22-23 2.687167463 ( 0.962866186) ( 1.421987778) Bond angles 1- 5- 6 115.09993466 1- 5-15 111.66110039 1- 5-19 109.34070700 2- 1- 3 108.32981232 2-1-4 109.09764507 2-1-5 109.26786600 3-1-4 108.74225464 3-1-5 111.34201773 4-1-5 110.01579275 5-6-7 107.42939996 5-6-8 108.03539384 5-6-9 118.24800634 5-15-16 110.97866368 5-15-17 109.55611434 5-15-18 110.55841190 5-19-20 114.51441603 6- 5-15 109.86473839 6- 5-19 107.82016078 6- 9-10 110.46849108 6- 9-11 111.97979793 6- 9-22 104.54124154 7- 6- 8 106.43546553 7- 6- 9 108.51241027 8- 6- 9 107.60513578 9-11-12 110.06392198 9-11-13 110.32623399 9-11-14 110.48481486 9-22-23 108.51750383 10- 9-11 110.14045240 10- 9-22 108.41910889 11- 9-22 111.11626935 12-11-13 108.43740997 12-11-14 108.75212963 13-11-14 108.72466725 15- 5-19 102.19642448 16-15-17 108.49454559 16-15-18 108.65394554 17-15-18 108.53691453 21-23-22 101.56390745 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 605.10725857 Eigenvalues of metric 1 0.164E-02 0.256E-02 0.349E-02 0.424E-02 0.457E-02 0.792E-02 0.105E-01 0.116E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 722.993 MB (compressed) written to integral file ( 42.6%) Node minimum: 95.945 MB, node maximum: 113.246 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 212186380. AND WROTE 26499538. INTEGRALS IN 77 RECORDS. CPU TIME: 3.82 SEC, REAL TIME: 5.28 SEC SORT2 READ 186197874. AND WROTE 222932170. INTEGRALS IN 2674 RECORDS. CPU TIME: 0.44 SEC, REAL TIME: 0.88 SEC Node minimum: 31838404. Node maximum: 31856503. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.49 500 610 700 900 950 970 1001 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 5 0.88 700 1000 520 2100 1001 GEOM BASIS MCVARS RHF BASIS PROGRAMS * TOTAL INT RHF INT CPU TIMES * 8.27 7.49 0.19 0.46 REAL TIME * 12.20 SEC DISK USED * 3.01 GB SF USED * 0.02 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 41+ 40- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.62E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 205 Previous basis size: 63 Previous occupation: 41 Previous closed-shells: 40 Previous core-orbitals: 10 Present occupation: 41 Present closed-shells: 40 Present core-orbitals: 10 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999840 < 2.1| 2.1> = 0.999839 < 3.1| 3.1> = 0.999840 < 4.1| 4.1> = 0.999840 < 5.1| 5.1> = 0.999829 < 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> = 0.999829 <11.1|11.1> = 0.999523 <12.1|12.1> = 0.999656 <13.1|13.1> = 0.999655 <14.1|14.1> = 0.999618 <15.1|15.1> = 0.999667 <16.1|16.1> = 0.999725 <17.1|17.1> = 0.999864 <18.1|18.1> = 0.999828 <19.1|19.1> = 0.999521 <20.1|20.1> = 0.999197 <21.1|21.1> = 0.998837 <22.1|22.1> = 0.998529 <23.1|23.1> = 0.998225 <24.1|24.1> = 0.998598 <25.1|25.1> = 0.998181 <26.1|26.1> = 0.998718 <27.1|27.1> = 0.998768 <28.1|28.1> = 0.998939 <29.1|29.1> = 0.998572 <30.1|30.1> = 0.998701 <31.1|31.1> = 0.998452 <32.1|32.1> = 0.997913 <33.1|33.1> = 0.998288 <34.1|34.1> = 0.998145 <35.1|35.1> = 0.997823 <36.1|36.1> = 0.998040 <37.1|37.1> = 0.998048 <38.1|38.1> = 0.995881 <39.1|39.1> = 0.996349 <40.1|40.1> = 0.996218 <41.1|41.1> = 0.995013 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 -533.38102606 1598.577889 -0.22861 -0.05869 -0.26953 0 start 2 0.000D+00 0.115D-01 -533.97039629 1586.829405 -0.19674 -0.01794 -0.28041 1 diag,B 3 0.191D-01 0.253D-02 -534.02118599 1587.718500 -0.28779 -0.04528 -0.31061 2 diag,B 4 0.576D-02 0.876D-03 -534.03041496 1587.167272 -0.28624 -0.06883 -0.34107 3 diag,B 5 0.211D-02 0.339D-03 -534.03256155 1587.211613 -0.29158 -0.07570 -0.36570 4 diag,B 6 0.923D-03 0.128D-03 -534.03295487 1587.245197 -0.29360 -0.07441 -0.38424 5 diag,B 7 0.442D-03 0.427D-04 -534.03299728 1587.249794 -0.29195 -0.07418 -0.39005 6 diag,B 8 0.103D-03 0.205D-04 -534.03301662 1587.251517 -0.29277 -0.07153 -0.39451 7 orth 9 0.599D-04 0.128D-04 -534.03302446 1587.255575 -0.29269 -0.07059 -0.39694 8 diag,B 10 0.313D-04 0.718D-05 -534.03302832 1587.251859 -0.29290 -0.06983 -0.39838 9 diag,B 11 0.256D-04 0.309D-05 -534.03302897 1587.251143 -0.29297 -0.06966 -0.39883 9 diag,B 12 0.115D-04 0.128D-05 -534.03302909 1587.250841 -0.29298 -0.06967 -0.39885 9 diag,B 13 0.386D-05 0.930D-06 -534.03302925 1587.250738 -0.29297 -0.06964 -0.39890 0 orth Final alpha occupancy: 41 Final beta occupancy: 40 !RHF STATE 1.1 Energy -534.033029251532 Nuclear energy 605.10725857 One-electron energy -1932.76565683 Two-electron energy 793.62536901 Virial quotient -1.00027140 !RHF STATE 1.1 Dipole moment -0.29296878 -0.06963963 -0.39889657 Dipole moment /Debye -0.74460359 -0.17699469 -1.01382754 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.648588 -20.640975 -20.620485 -20.618525 -11.307438 -11.289537 -11.239796 -11.235212 -11.231228 -11.222066 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.544807 -1.486402 -1.232054 -1.180802 -1.064027 -1.025446 -0.956757 -0.948101 -0.824525 -0.787861 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.716299 -0.693352 -0.689136 -0.674633 -0.653488 -0.628128 -0.603113 -0.579570 -0.568751 -0.566329 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.552818 -0.547482 -0.537104 -0.532893 -0.512296 -0.486200 -0.475036 -0.470511 -0.457118 -0.434722 41.1 42.1 43.1 -0.547645 0.171580 0.179331 HOMO 41.1 -0.547645 = -14.9022eV LUMO 42.1 0.171580 = 4.6689eV LUMO-HOMO 0.719225 = 19.5711eV ********************************************************************************************************************************** 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 * 13.15 4.88 7.49 0.19 0.46 REAL TIME * 17.76 SEC DISK USED * 3.06 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 -2.212699046 -2.537733214 -1.380583383 2 H 1.00 -1.546432489 -2.560588033 -3.326369093 3 H 1.00 -0.819818765 -3.487665530 -0.210203395 4 H 1.00 -3.989957202 -3.571476141 -1.264796828 5 C 6.00 -2.600004403 0.174251045 -0.546129592 6 C 6.00 -0.246777261 1.853561229 -0.697213265 7 H 1.00 -0.673176528 3.605575983 0.302402647 8 H 1.00 0.046794441 2.366502732 -2.676318818 9 C 6.00 2.240743045 0.808231248 0.309954299 10 H 1.00 1.906283015 -0.388274382 1.957901142 11 C 6.00 4.094692194 2.894606148 0.964834071 12 H 1.00 3.400100732 3.978046283 2.573582063 13 H 1.00 5.922920059 2.095875907 1.459583881 14 H 1.00 4.340974335 4.169735003 -0.636336087 15 C 6.00 -4.776353223 1.415152452 -1.950805363 16 H 1.00 -5.080380410 3.340517295 -1.286423506 17 H 1.00 -4.350418682 1.478587257 -3.963272540 18 H 1.00 -6.513382243 0.344434929 -1.683112259 19 O 8.00 -3.509825267 0.208895895 2.105000215 20 O 8.00 -2.221420610 -1.202850775 3.641444537 21 H 1.00 4.560307645 -3.769018872 -0.494030710 22 O 8.00 3.186221224 -0.741358955 -1.692817418 23 O 8.00 5.296434083 -2.128890314 -0.774870041 Bond lengths in Bohr (Angstrom) 1-2 2.056821698 1-3 2.052383053 1-4 2.059290537 1-5 2.863769752 5-6 2.894924343 ( 1.088423166) ( 1.086074336) ( 1.089729619) ( 1.515441684) ( 1.531927984) 5-15 2.872184623 5-19 2.803116751 6- 7 2.061699300 6- 8 2.065466562 6- 9 2.880079608 ( 1.519894643) ( 1.483345499) ( 1.091004282) ( 1.092997831) ( 1.524072488) 9-10 2.063787302 9-11 2.866872022 9-22 2.703008201 11-12 2.060186868 11-13 2.055520494 ( 1.092109205) ( 1.517083335) ( 1.430370336) ( 1.090203937) ( 1.087734598) 11-14 2.061638757 15-16 2.059336195 15-17 2.058025351 15-18 2.058000347 19-20 2.452279831 ( 1.090972243) ( 1.089753780) ( 1.089060111) ( 1.089046880) ( 1.297690597) 21-23 1.819553392 22-23 2.687167463 ( 0.962866186) ( 1.421987778) Bond angles 1- 5- 6 115.09993466 1- 5-15 111.66110039 1- 5-19 109.34070700 2- 1- 3 108.32981232 2-1-4 109.09764507 2-1-5 109.26786600 3-1-4 108.74225464 3-1-5 111.34201773 4-1-5 110.01579275 5-6-7 107.42939996 5-6-8 108.03539384 5-6-9 118.24800634 5-15-16 110.97866368 5-15-17 109.55611434 5-15-18 110.55841190 5-19-20 114.51441603 6- 5-15 109.86473839 6- 5-19 107.82016078 6- 9-10 110.46849108 6- 9-11 111.97979793 6- 9-22 104.54124154 7- 6- 8 106.43546553 7- 6- 9 108.51241027 8- 6- 9 107.60513578 9-11-12 110.06392198 9-11-13 110.32623399 9-11-14 110.48481486 9-22-23 108.51750383 10- 9-11 110.14045240 10- 9-22 108.41910889 11- 9-22 111.11626935 12-11-13 108.43740997 12-11-14 108.75212963 13-11-14 108.72466725 15- 5-19 102.19642448 16-15-17 108.49454559 16-15-18 108.65394554 17-15-18 108.53691453 21-23-22 101.56390745 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 605.10725857 Eigenvalues of metric 1 0.256E-04 0.437E-04 0.941E-04 0.991E-04 0.161E-03 0.179E-03 0.187E-03 0.301E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 13785.629 MB (compressed) written to integral file ( 42.2%) Node minimum: 1874.067 MB, node maximum: 2097.152 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 4085685051. AND WROTE 461329223. INTEGRALS IN 1328 RECORDS. CPU TIME: 67.75 SEC, REAL TIME: 99.49 SEC SORT2 READ 3215785001. AND WROTE 3797866281. INTEGRALS IN 51471 RECORDS. CPU TIME: 9.27 SEC, REAL TIME: 21.63 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 * 111.92 98.77 4.88 7.49 0.19 0.46 REAL TIME * 162.64 SEC DISK USED * 52.28 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> = 0.999949 <12.1|12.1> = 0.999959 <13.1|13.1> = 0.999950 <14.1|14.1> = 0.999951 <15.1|15.1> = 0.999948 <16.1|16.1> = 0.999948 <17.1|17.1> = 0.999957 <18.1|18.1> = 0.999951 <19.1|19.1> = 0.999937 <20.1|20.1> = 0.999925 <21.1|21.1> = 0.999904 <22.1|22.1> = 0.999913 <23.1|23.1> = 0.999906 <24.1|24.1> = 0.999888 <25.1|25.1> = 0.999896 <26.1|26.1> = 0.999888 <27.1|27.1> = 0.999907 <28.1|28.1> = 0.999903 <29.1|29.1> = 0.999907 <30.1|30.1> = 0.999895 <31.1|31.1> = 0.999913 <32.1|32.1> = 0.999928 <33.1|33.1> = 0.999910 <34.1|34.1> = 0.999918 <35.1|35.1> = 0.999894 <36.1|36.1> = 0.999867 <37.1|37.1> = 0.999847 <38.1|38.1> = 0.999857 <39.1|39.1> = 0.999854 <40.1|40.1> = 0.999844 <41.1|41.1> = 0.999824 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 -534.12014716 1587.255395 -0.29352 -0.06697 -0.40065 0 start 2 0.000D+00 0.277D-02 -534.17362856 1587.833818 -0.29853 -0.04108 -0.41010 1 diag,B 3 0.901D-02 0.438D-03 -534.17709869 1587.421589 -0.30839 -0.03613 -0.40945 2 diag,B 4 0.217D-02 0.982D-04 -534.17749405 1587.364618 -0.31668 -0.02771 -0.41434 3 diag,B 5 0.573D-03 0.299D-04 -534.17753649 1587.287370 -0.32166 -0.02412 -0.41822 4 diag,B 6 0.170D-03 0.108D-04 -534.17754139 1587.291086 -0.32287 -0.02270 -0.41892 5 diag,B 7 0.695D-04 0.432D-05 -534.17754225 1587.291222 -0.32401 -0.02181 -0.41979 6 diag,B 8 0.277D-04 0.203D-05 -534.17754255 1587.291142 -0.32432 -0.02149 -0.41993 7 orth 9 0.103D-04 0.103D-05 -534.17754270 1587.291467 -0.32450 -0.02132 -0.41994 8 diag,B 10 0.428D-05 0.818D-06 -534.17754298 1587.291363 -0.32448 -0.02132 -0.41991 0 orth Final alpha occupancy: 41 Final beta occupancy: 40 !RHF STATE 1.1 Energy -534.177542975064 Nuclear energy 605.10725857 One-electron energy -1932.93048307 Two-electron energy 793.64568153 Virial quotient -1.00098921 !RHF STATE 1.1 Dipole moment -0.32447525 -0.02131833 -0.41991390 Dipole moment /Debye -0.82467981 -0.05418224 -1.06724476 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.650510 -20.645594 -20.623382 -20.620964 -11.309134 -11.289463 -11.236971 -11.229358 -11.225075 -11.216413 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.543890 -1.488000 -1.233713 -1.181202 -1.064557 -1.025917 -0.956787 -0.948359 -0.826256 -0.790087 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.720782 -0.696033 -0.691824 -0.678353 -0.656342 -0.631449 -0.605641 -0.582066 -0.571569 -0.569488 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.555413 -0.549492 -0.539403 -0.535181 -0.514583 -0.489401 -0.478097 -0.474137 -0.460521 -0.438272 41.1 42.1 43.1 -0.551715 0.044146 0.050053 HOMO 41.1 -0.551715 = -15.0129eV LUMO 42.1 0.044146 = 1.2013eV LUMO-HOMO 0.595861 = 16.2142eV ********************************************************************************************************************************** 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 * 201.02 89.10 98.77 4.88 7.49 0.19 0.46 REAL TIME * 318.98 SEC DISK USED * 52.48 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: 502.68 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 21.79 sec Construction of ABS: Pseudo-inverse stability 1.90E-10 Smallest eigenvalue of S 2.05E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.37E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 2.05E-05 (threshold= 2.05E-05, 0 functions deleted, 946 kept) Construction of CABS: Pseudo-inverse stability 7.17E-10 Smallest eigenvalue of S 1.56E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.56E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.56E-06 (threshold= 1.56E-06, 0 functions deleted, 946 kept) CPU time for basis constructions 2.25 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 3.13 sec TOTAL ALPHA BETA Singles Contributions MO -0.004469418 -0.002222032 -0.002247386 Singles Contributions CABS -0.023869734 -0.011964964 -0.011904771 Pure DF-RHF relaxation -0.023573025 CPU time for singles 8.90 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 450.18 sec CPU time for F12 matrices 346.43 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 1.52914134 -2.18838859 -536.38950459 -2.2120E+00 5.27E-01 14.08 1 1 1 0 0 2 1.52920240 -2.18790407 -536.38902007 4.8452E-04 1.46E-04 78.89 0 0 0 1 1 3 1.52953748 -2.18831311 -536.38942911 -4.0905E-04 1.27E-06 150.36 0 0 0 2 2 4 1.52954544 -2.18831584 -536.38943184 -2.7254E-06 7.50E-09 230.79 0 0 0 3 3 5 1.52954632 -2.18831586 -536.38943186 -1.5905E-08 8.29E-11 324.49 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.53304986 -2.19957119 -536.40068719 -1.1255E-02 5.06E-04 397.53 1 1 1 1 1 7 1.53304763 -2.19957237 -536.40068837 -1.1820E-06 1.77E-08 485.41 1 1 1 2 2 8 1.53304803 -2.19957217 -536.40068817 2.0319E-07 4.76E-11 591.41 1 1 1 3 3 CPU time for iterative RMP2-F12 591.41 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.377637267 -0.329874782 -0.025155662 -0.022606824 RMP2-F12/3*C(FIX) -0.366380955 -0.321832535 -0.023500488 -0.021047932 RMP2-F12/3*C(DX) -0.371063659 -0.326382423 -0.023583410 -0.021097826 RMP2-F12/3*C(FIX,DX) -0.407973525 -0.361925962 -0.024403727 -0.021643836 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.817465483 -1.361167954 -0.231201934 -0.225095595 RMP2-F12/3C(FIX) -2.195102751 -1.691042736 -0.256357596 -0.247702419 RMP2-F12/3*C(FIX) -2.183846438 -1.683000489 -0.254702422 -0.246143527 RMP2-F12/3*C(DX) -2.188529142 -1.687550377 -0.254785344 -0.246193421 RMP2-F12/3*C(FIX,DX) -2.225439008 -1.723093917 -0.255605660 -0.246739431 Reference energy -534.177542975068 CABS relaxation correction to RHF -0.023573024875 New reference energy -534.201115999943 RMP2-F12 singles (MO) energy -0.004469417892 RMP2-F12 pair energy -2.195102750758 RMP2-F12 correlation energy -2.199572168650 RMP2-F12/3C(FIX) energy -536.400688168592 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.52385539 -1.81571644 -535.99325941 -1.81571644 -0.00594192 0.19D-04 0.22D-02 1 1 2064.47 2 1.52895849 -1.82208918 -535.99963216 -0.00637275 -0.00000686 0.59D-06 0.27D-05 2 2 2201.79 3 1.52906598 -1.82216206 -535.99970503 -0.00007287 -0.00000005 0.26D-07 0.11D-07 3 3 2310.75 4 1.52906678 -1.82216160 -535.99970458 0.00000045 0.00000000 0.73D-09 0.11D-09 4 4 2439.26 Norm of t1 vector: 0.03794606 S-energy: -0.00369178 T1 diagnostic: 0.00042540 Norm of t2 vector: 0.72637929 P-energy: -1.81846982 Alpha-Beta: -1.36292545 Alpha-Alpha: -0.23100005 Beta-Beta: -0.22454431 Spin contamination 0.00000000 Reference energy -534.201115999940 RHF-RMP2 correlation energy -1.822161604558 !RHF-RMP2 energy -536.023277604499 (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 1.52518783 -1.79369553 -535.97123851 -1.79369553 -0.05251660 0.11D-01 0.90D-02 0 0 4867.09 2 1.56719814 -1.83794030 -536.01548327 -0.04424477 -0.00541871 0.90D-03 0.15D-02 1 1 7588.99 3 1.58972710 -1.84850248 -536.02604546 -0.01056218 -0.00116595 0.82D-03 0.13D-03 2 2 11010.08 4 1.60497802 -1.85514537 -536.03268835 -0.00664289 -0.00032806 0.23D-03 0.37D-04 3 3 14037.83 5 1.61712928 -1.85664768 -536.03419065 -0.00150231 -0.00009304 0.81D-04 0.68D-05 4 4 19195.02 6 1.62513374 -1.85732605 -536.03486903 -0.00067838 -0.00001858 0.10D-04 0.31D-05 5 5 21617.79 7 1.62885983 -1.85772915 -536.03527213 -0.00040310 -0.00000209 0.11D-05 0.37D-06 6 6 26322.32 8 1.62918693 -1.85772195 -536.03526492 0.00000721 -0.00000044 0.22D-06 0.88D-07 6 2 29844.37 9 1.62946126 -1.85776265 -536.03530563 -0.00004070 -0.00000010 0.72D-07 0.14D-07 6 1 34242.03 10 1.62942304 -1.85775510 -536.03529808 0.00000755 -0.00000003 0.27D-07 0.33D-08 6 4 40282.53 11 1.62947490 -1.85775893 -536.03530190 -0.00000383 -0.00000002 0.16D-07 0.11D-08 6 3 44040.43 12 1.62948065 -1.85775757 -536.03530055 0.00000136 -0.00000001 0.12D-07 0.53D-09 6 5 46491.58 13 1.62948893 -1.85775731 -536.03530028 0.00000026 -0.00000001 0.80D-08 0.42D-09 6 6 51110.69 Norm of t1 vector: 0.23203197 S-energy: -0.00436426 T1 diagnostic: 0.02054058 D1 diagnostic: 0.13201396 Norm of t2 vector: 0.75871608 P-energy: -1.85339305 Alpha-Beta: -1.43952084 Alpha-Alpha: -0.20823695 Beta-Beta: -0.20563526 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 15 1 1 0.06426338 16 1 1 0.07390561 17 1 1 -0.07314215 18 1 1 0.05785717 24 1 1 -0.06935074 26 1 1 -0.06780902 Spin contamination 0.00000000 For full I/O caching in triples, increase memory by 148.01 Mwords to 3008.29 Mwords. RESULTS ======= Reference energy -534.177542975065 CABS relaxation correction to RHF -0.023573024875 New reference energy -534.201115999940 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.004364257150 RCCSD-F12a pair energy -2.218613996938 RCCSD-F12a correlation energy -2.222978254088 Triples (T) contribution -0.075332932872 Total correlation energy -2.298311186959 RHF-RCCSD-F12a energy -536.424094254028 RHF-RCCSD[T]-F12a energy -536.503740827881 RHF-RCCSD-T-F12a energy -536.498353231397 !RHF-RCCSD(T)-F12a energy -536.499427186900 Program statistics: Available memory in ccsd: 2859991902 Min. memory needed in ccsd: 535644263 Max. memory used in ccsd: 790373148 Max. memory used in cckext: 648771869 (13 integral passes) Max. memory used in cckint: 1303342140 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 14.35 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 960(1) T V H0 H01 AOSYM SMH MOLCAS OPER ABASIS 2 9 9.69 700 1000 520 2100 1001 2101 1002 2102 7360 GEOM BASIS MCVARS RHF BASIS RHF BASIS RHF F12ABS PROGRAMS * TOTAL F12A RHF INT RHF INT RHF INT CPU TIMES * 138802.35 138601.31 89.10 98.77 4.88 7.49 0.19 0.46 REAL TIME * 163281.74 SEC DISK USED * 227.13 GB SF USED * 172.11 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -536.49942719 -534.17754298 -534.03302925 -527.30862161 ********************************************************************************************************************************** Variable memory released