Primary working directories : /scratch/8236231 Secondary working directories : /scratch/8236231 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 node146.cluster 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 -1.3754521444 -1.0786695038 -1.0635544337 H -1.6796596316 -0.757086525 -2.0594212836 H -0.4074123487 -1.5607913141 -1.1605951413 H -2.0982551466 -1.8065301037 -0.6969130657 C -1.3431372458 0.127057018 -0.1342872501 C -0.2600684583 1.1619632454 -0.5302565622 H -0.4513506621 2.0780970038 0.0312613543 H -0.4255331483 1.3950578895 -1.5874574379 C 1.1678299779 0.7847535268 -0.3216901182 H 0.4866320773 -0.6357013907 1.9447234674 C 2.0178640194 1.4053712224 0.7323637117 H 1.4677221992 1.5343426331 1.6683598954 H 2.9003501683 0.7968294451 0.916375403 H 2.3501089499 2.4047193525 0.4297798854 C -2.7027683326 0.8169297727 -0.1178598522 H -2.7271698376 1.603149084 0.636163111 H -2.8971213362 1.2650406966 -1.0915558984 H -3.4917639898 0.0989963455 0.1002178174 O -1.2082309702 -0.2768921423 1.2381826735 O -0.1038823335 -1.1642565307 1.3984498671 H 1.4122394271 -1.6394246509 0.0001302611 O 1.6867799695 -0.1203169967 -1.1391730714 O 2.2292457973 -1.2923820775 -0.3873983325 } 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/node146.cluster(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 -2.599227860 -2.038389948 -2.009826606 2 H 1.00 -3.174096698 -1.430686190 -3.891742215 3 H 1.00 -0.769897762 -2.949468132 -2.193206967 4 H 1.00 -3.965127581 -3.413847144 -1.316974832 5 C 6.00 -2.538161551 0.240102967 -0.253766126 6 C 6.00 -0.491458162 2.195792309 -1.002039682 7 H 1.00 -0.852929141 3.927034212 0.059075398 8 H 1.00 -0.804141110 2.636277349 -2.999859803 9 C 6.00 2.206878826 1.482969246 -0.607906223 10 H 1.00 0.919601353 -1.201301530 3.674994755 11 C 6.00 3.813210367 2.655766723 1.383966844 12 H 1.00 2.773592993 2.899487368 3.152743291 13 H 1.00 5.480867503 1.505789425 1.731698545 14 H 1.00 4.441062294 4.544260999 0.812166280 15 C 6.00 -5.107491945 1.543773539 -0.222722843 16 H 1.00 -5.153604107 3.029512717 1.202174055 17 H 1.00 -5.474765895 2.390580462 -2.062741705 18 H 1.00 -6.598477656 0.187075981 0.189384228 19 O 8.00 -2.283225637 -0.523250317 2.339826154 20 O 8.00 -0.196309160 -2.200125990 2.642687257 21 H 1.00 2.668745749 -3.098063603 0.000246158 22 O 8.00 3.187552186 -0.227366173 -2.152725121 23 O 8.00 4.212664037 -2.442248184 -0.732076752 Bond lengths in Bohr (Angstrom) 1-2 2.059462163 1-3 2.051862671 1-4 2.058545148 1-5 2.877326445 5-6 2.928075969 ( 1.089820439) ( 1.085798962) ( 1.089335176) ( 1.522615577) ( 1.549471069) 5-15 2.881315553 5-19 2.715588604 6- 7 2.062480305 6- 8 2.069561048 6- 9 2.818595466 ( 1.524726523) ( 1.437027598) ( 1.091417571) ( 1.095164539) ( 1.491536482) 9-11 2.814838051 9-22 2.504682198 10-20 1.818946218 11-12 2.066101197 11-13 2.055345579 ( 1.489548144) ( 1.325420735) ( 0.962544883) ( 1.093333665) ( 1.087642037) 11-14 2.070643513 15-16 2.059096502 15-17 2.058553262 15-18 2.057546814 19-20 2.694226652 ( 1.095737355) ( 1.089626940) ( 1.089339470) ( 1.088806880) ( 1.425723340) 21-23 1.830320843 22-23 2.823968558 ( 0.968564075) ( 1.494379800) Bond angles 1- 5- 6 112.81597015 1- 5-15 110.23924628 1- 5-19 111.24071118 2- 1- 3 107.35052302 2-1-4 108.63307434 2-1-5 109.26588918 3-1-4 108.96322201 3-1-5 112.78270182 4-1-5 109.74150701 5-6-7 107.85799161 5-6-8 106.45379000 5-6-9 117.67918640 5-15-16 110.72572900 5-15-17 109.60827859 5-15-18 110.48717899 5-19-20 110.79554493 6- 5-15 108.89651041 6- 5-19 111.48144606 6- 9-11 122.67668976 6- 9-22 117.46970708 7- 6- 8 106.94859495 7- 6- 9 107.94623301 8- 6- 9 109.47852548 9-11-12 111.58014630 9-11-13 110.46452828 9-11-14 110.95418817 9-22-23 111.55686931 10-20-19 101.37499395 11- 9-22 119.83625621 12-11-13 109.23414368 12-11-14 106.34341800 13-11-14 108.11859631 15- 5-19 101.57260047 16-15-17 108.52550065 16-15-18 108.71997559 17-15-18 108.72237706 21-23-22 100.14288099 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 618.69319691 Eigenvalues of metric 1 0.203E+00 0.213E+00 0.223E+00 0.223E+00 0.291E+00 0.307E+00 0.336E+00 0.343E+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 ( 64.8%) Node minimum: 1.049 MB, node maximum: 2.097 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 2211689. AND WROTE 253908. INTEGRALS IN 1 RECORDS. CPU TIME: 0.07 SEC, REAL TIME: 0.16 SEC SORT2 READ 1812149. AND WROTE 2033136. INTEGRALS IN 28 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 * 0.67 0.51 REAL TIME * 2.59 SEC DISK USED * 36.19 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 -527.09089548 1625.484264 -1.07951 1.67382 0.57140 0 start 2 0.000D+00 0.783D-02 -527.20831968 1620.785378 -0.50149 0.65607 0.32527 1 diag,B 3 0.135D-01 0.240D-02 -527.22407917 1619.264229 -0.47282 0.57075 0.30280 2 diag,B 4 0.402D-02 0.928D-03 -527.22860927 1618.885762 -0.46077 0.54846 0.28048 3 diag,B 5 0.224D-02 0.387D-03 -527.22986763 1618.893712 -0.46407 0.56867 0.27829 4 diag,B 6 0.123D-02 0.157D-03 -527.23009178 1618.895322 -0.46753 0.58305 0.28078 5 diag,B 7 0.559D-03 0.565D-04 -527.23011799 1618.889828 -0.46880 0.58657 0.28208 6 fixocc 8 0.188D-03 0.215D-04 -527.23012209 1618.892667 -0.46976 0.58771 0.28206 7 diag,B 9 0.911D-04 0.706D-05 -527.23012246 1618.893079 -0.46999 0.58753 0.28214 8 diag,B 10 0.251D-04 0.328D-05 -527.23012254 1618.892856 -0.47004 0.58741 0.28214 9 orth 11 0.147D-04 0.102D-05 -527.23012255 1618.892874 -0.47000 0.58738 0.28214 9 diag,B 12 0.415D-05 0.364D-06 -527.23012255 1618.892898 -0.46998 0.58740 0.28214 0 orth Final alpha occupancy: 41 Final beta occupancy: 40 !RHF STATE 1.1 Energy -527.230122548761 Nuclear energy 618.69319691 One-electron energy -1955.36976867 Two-electron energy 809.44644921 Virial quotient -1.00864716 !RHF STATE 1.1 Dipole moment -0.46998266 0.58739587 0.28213833 Dipole moment /Debye -1.19449853 1.49291359 0.71707713 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.322529 -20.319201 -20.316292 -20.311610 -11.118913 -11.060108 -11.059871 -11.053511 -11.050787 -11.046795 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.413081 -1.392538 -1.180294 -1.163836 -1.024935 -0.974169 -0.916164 -0.913347 -0.742838 -0.702419 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.634408 -0.618582 -0.616338 -0.598077 -0.585476 -0.555399 -0.549086 -0.529574 -0.514991 -0.510153 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.497770 -0.492220 -0.482327 -0.473583 -0.460140 -0.430957 -0.399085 -0.373528 -0.348044 -0.346739 41.1 42.1 43.1 -0.277458 0.406590 0.447451 HOMO 41.1 -0.277458 = -7.5500eV LUMO 42.1 0.406590 = 11.0639eV LUMO-HOMO 0.684048 = 18.6139eV ********************************************************************************************************************************** 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 * 0.83 0.15 0.51 REAL TIME * 3.17 SEC DISK USED * 102.60 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 -2.599227860 -2.038389948 -2.009826606 2 H 1.00 -3.174096698 -1.430686190 -3.891742215 3 H 1.00 -0.769897762 -2.949468132 -2.193206967 4 H 1.00 -3.965127581 -3.413847144 -1.316974832 5 C 6.00 -2.538161551 0.240102967 -0.253766126 6 C 6.00 -0.491458162 2.195792309 -1.002039682 7 H 1.00 -0.852929141 3.927034212 0.059075398 8 H 1.00 -0.804141110 2.636277349 -2.999859803 9 C 6.00 2.206878826 1.482969246 -0.607906223 10 H 1.00 0.919601353 -1.201301530 3.674994755 11 C 6.00 3.813210367 2.655766723 1.383966844 12 H 1.00 2.773592993 2.899487368 3.152743291 13 H 1.00 5.480867503 1.505789425 1.731698545 14 H 1.00 4.441062294 4.544260999 0.812166280 15 C 6.00 -5.107491945 1.543773539 -0.222722843 16 H 1.00 -5.153604107 3.029512717 1.202174055 17 H 1.00 -5.474765895 2.390580462 -2.062741705 18 H 1.00 -6.598477656 0.187075981 0.189384228 19 O 8.00 -2.283225637 -0.523250317 2.339826154 20 O 8.00 -0.196309160 -2.200125990 2.642687257 21 H 1.00 2.668745749 -3.098063603 0.000246158 22 O 8.00 3.187552186 -0.227366173 -2.152725121 23 O 8.00 4.212664037 -2.442248184 -0.732076752 Bond lengths in Bohr (Angstrom) 1-2 2.059462163 1-3 2.051862671 1-4 2.058545148 1-5 2.877326445 5-6 2.928075969 ( 1.089820439) ( 1.085798962) ( 1.089335176) ( 1.522615577) ( 1.549471069) 5-15 2.881315553 5-19 2.715588604 6- 7 2.062480305 6- 8 2.069561048 6- 9 2.818595466 ( 1.524726523) ( 1.437027598) ( 1.091417571) ( 1.095164539) ( 1.491536482) 9-11 2.814838051 9-22 2.504682198 10-20 1.818946218 11-12 2.066101197 11-13 2.055345579 ( 1.489548144) ( 1.325420735) ( 0.962544883) ( 1.093333665) ( 1.087642037) 11-14 2.070643513 15-16 2.059096502 15-17 2.058553262 15-18 2.057546814 19-20 2.694226652 ( 1.095737355) ( 1.089626940) ( 1.089339470) ( 1.088806880) ( 1.425723340) 21-23 1.830320843 22-23 2.823968558 ( 0.968564075) ( 1.494379800) Bond angles 1- 5- 6 112.81597015 1- 5-15 110.23924628 1- 5-19 111.24071118 2- 1- 3 107.35052302 2-1-4 108.63307434 2-1-5 109.26588918 3-1-4 108.96322201 3-1-5 112.78270182 4-1-5 109.74150701 5-6-7 107.85799161 5-6-8 106.45379000 5-6-9 117.67918640 5-15-16 110.72572900 5-15-17 109.60827859 5-15-18 110.48717899 5-19-20 110.79554493 6- 5-15 108.89651041 6- 5-19 111.48144606 6- 9-11 122.67668976 6- 9-22 117.46970708 7- 6- 8 106.94859495 7- 6- 9 107.94623301 8- 6- 9 109.47852548 9-11-12 111.58014630 9-11-13 110.46452828 9-11-14 110.95418817 9-22-23 111.55686931 10-20-19 101.37499395 11- 9-22 119.83625621 12-11-13 109.23414368 12-11-14 106.34341800 13-11-14 108.11859631 15- 5-19 101.57260047 16-15-17 108.52550065 16-15-18 108.71997559 17-15-18 108.72237706 21-23-22 100.14288099 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 618.69319691 Eigenvalues of metric 1 0.167E-02 0.272E-02 0.311E-02 0.443E-02 0.479E-02 0.654E-02 0.930E-02 0.118E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 761.004 MB (compressed) written to integral file ( 43.7%) Node minimum: 66.585 MB, node maximum: 133.431 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 217713271. AND WROTE 27757176. INTEGRALS IN 80 RECORDS. CPU TIME: 4.25 SEC, REAL TIME: 7.94 SEC SORT2 READ 194091704. AND WROTE 222932170. INTEGRALS IN 1778 RECORDS. CPU TIME: 0.50 SEC, REAL TIME: 1.20 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 8.33 0.15 0.51 REAL TIME * 16.36 SEC DISK USED * 3.22 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> = 0.999829 < 6.1| 6.1> = 0.999830 < 7.1| 7.1> = 0.999828 < 8.1| 8.1> = 0.999829 < 9.1| 9.1> = 0.999829 <10.1|10.1> = 0.999829 <11.1|11.1> = 0.999668 <12.1|12.1> = 0.999726 <13.1|13.1> = 0.999676 <14.1|14.1> = 0.999633 <15.1|15.1> = 0.999796 <16.1|16.1> = 0.999815 <17.1|17.1> = 0.999839 <18.1|18.1> = 0.999850 <19.1|19.1> = 0.999341 <20.1|20.1> = 0.998866 <21.1|21.1> = 0.998397 <22.1|22.1> = 0.998414 <23.1|23.1> = 0.998447 <24.1|24.1> = 0.998612 <25.1|25.1> = 0.998775 <26.1|26.1> = 0.999108 <27.1|27.1> = 0.999199 <28.1|28.1> = 0.998682 <29.1|29.1> = 0.999220 <30.1|30.1> = 0.998998 <31.1|31.1> = 0.997911 <32.1|32.1> = 0.998286 <33.1|33.1> = 0.998196 <34.1|34.1> = 0.997114 <35.1|35.1> = 0.998456 <36.1|36.1> = 0.997725 <37.1|37.1> = 0.996280 <38.1|38.1> = 0.996564 <39.1|39.1> = 0.996280 <40.1|40.1> = 0.996368 <41.1|41.1> = 0.998136 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 -533.29944198 1625.914463 -0.46081 0.60638 0.25172 0 start 2 0.000D+00 0.117D-01 -533.92546590 1613.875199 -0.41704 0.50175 0.18703 1 diag,B 3 0.195D-01 0.265D-02 -533.98378606 1615.055073 -0.55629 0.72569 0.27516 2 diag,B 4 0.609D-02 0.963D-03 -533.99446399 1614.410101 -0.56065 0.71695 0.31475 3 diag,B 5 0.227D-02 0.358D-03 -533.99674110 1614.445768 -0.58635 0.75710 0.32333 4 diag,B 6 0.101D-02 0.122D-03 -533.99703864 1614.496706 -0.59147 0.76018 0.32822 5 diag,B 7 0.413D-03 0.348D-04 -533.99705838 1614.486736 -0.59350 0.76196 0.32509 6 diag,B 8 0.880D-04 0.139D-04 -533.99706253 1614.492367 -0.59412 0.76208 0.32413 7 orth 9 0.418D-04 0.506D-05 -533.99706313 1614.495307 -0.59441 0.76210 0.32326 8 diag,B 10 0.136D-04 0.216D-05 -533.99706327 1614.494742 -0.59456 0.76206 0.32303 9 diag,B 11 0.628D-05 0.991D-06 -533.99706329 1614.494808 -0.59456 0.76204 0.32294 0 orth Final alpha occupancy: 41 Final beta occupancy: 40 !RHF STATE 1.1 Energy -533.997063287166 Nuclear energy 618.69319691 One-electron energy -1959.93766410 Two-electron energy 807.24740390 Virial quotient -1.00040472 !RHF STATE 1.1 Dipole moment -0.59456103 0.76203556 0.32294401 Dipole moment /Debye -1.51112441 1.93677435 0.82078805 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.635688 -20.629730 -20.628833 -20.621969 -11.304038 -11.274233 -11.243311 -11.237332 -11.233067 -11.226504 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.497070 -1.472899 -1.259432 -1.244559 -1.079009 -1.022707 -0.957898 -0.952507 -0.804627 -0.777852 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.730019 -0.698952 -0.685763 -0.665772 -0.644615 -0.620432 -0.603503 -0.597155 -0.573792 -0.561081 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.554935 -0.548335 -0.544227 -0.533734 -0.514920 -0.510087 -0.496643 -0.477058 -0.449335 -0.445845 41.1 42.1 43.1 -0.323955 0.160728 0.174282 HOMO 41.1 -0.323955 = -8.8153eV LUMO 42.1 0.160728 = 4.3736eV LUMO-HOMO 0.484684 = 13.1889eV ********************************************************************************************************************************** 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 * 13.79 4.61 8.33 0.15 0.51 REAL TIME * 24.40 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 -2.599227860 -2.038389948 -2.009826606 2 H 1.00 -3.174096698 -1.430686190 -3.891742215 3 H 1.00 -0.769897762 -2.949468132 -2.193206967 4 H 1.00 -3.965127581 -3.413847144 -1.316974832 5 C 6.00 -2.538161551 0.240102967 -0.253766126 6 C 6.00 -0.491458162 2.195792309 -1.002039682 7 H 1.00 -0.852929141 3.927034212 0.059075398 8 H 1.00 -0.804141110 2.636277349 -2.999859803 9 C 6.00 2.206878826 1.482969246 -0.607906223 10 H 1.00 0.919601353 -1.201301530 3.674994755 11 C 6.00 3.813210367 2.655766723 1.383966844 12 H 1.00 2.773592993 2.899487368 3.152743291 13 H 1.00 5.480867503 1.505789425 1.731698545 14 H 1.00 4.441062294 4.544260999 0.812166280 15 C 6.00 -5.107491945 1.543773539 -0.222722843 16 H 1.00 -5.153604107 3.029512717 1.202174055 17 H 1.00 -5.474765895 2.390580462 -2.062741705 18 H 1.00 -6.598477656 0.187075981 0.189384228 19 O 8.00 -2.283225637 -0.523250317 2.339826154 20 O 8.00 -0.196309160 -2.200125990 2.642687257 21 H 1.00 2.668745749 -3.098063603 0.000246158 22 O 8.00 3.187552186 -0.227366173 -2.152725121 23 O 8.00 4.212664037 -2.442248184 -0.732076752 Bond lengths in Bohr (Angstrom) 1-2 2.059462163 1-3 2.051862671 1-4 2.058545148 1-5 2.877326445 5-6 2.928075969 ( 1.089820439) ( 1.085798962) ( 1.089335176) ( 1.522615577) ( 1.549471069) 5-15 2.881315553 5-19 2.715588604 6- 7 2.062480305 6- 8 2.069561048 6- 9 2.818595466 ( 1.524726523) ( 1.437027598) ( 1.091417571) ( 1.095164539) ( 1.491536482) 9-11 2.814838051 9-22 2.504682198 10-20 1.818946218 11-12 2.066101197 11-13 2.055345579 ( 1.489548144) ( 1.325420735) ( 0.962544883) ( 1.093333665) ( 1.087642037) 11-14 2.070643513 15-16 2.059096502 15-17 2.058553262 15-18 2.057546814 19-20 2.694226652 ( 1.095737355) ( 1.089626940) ( 1.089339470) ( 1.088806880) ( 1.425723340) 21-23 1.830320843 22-23 2.823968558 ( 0.968564075) ( 1.494379800) Bond angles 1- 5- 6 112.81597015 1- 5-15 110.23924628 1- 5-19 111.24071118 2- 1- 3 107.35052302 2-1-4 108.63307434 2-1-5 109.26588918 3-1-4 108.96322201 3-1-5 112.78270182 4-1-5 109.74150701 5-6-7 107.85799161 5-6-8 106.45379000 5-6-9 117.67918640 5-15-16 110.72572900 5-15-17 109.60827859 5-15-18 110.48717899 5-19-20 110.79554493 6- 5-15 108.89651041 6- 5-19 111.48144606 6- 9-11 122.67668976 6- 9-22 117.46970708 7- 6- 8 106.94859495 7- 6- 9 107.94623301 8- 6- 9 109.47852548 9-11-12 111.58014630 9-11-13 110.46452828 9-11-14 110.95418817 9-22-23 111.55686931 10-20-19 101.37499395 11- 9-22 119.83625621 12-11-13 109.23414368 12-11-14 106.34341800 13-11-14 108.11859631 15- 5-19 101.57260047 16-15-17 108.52550065 16-15-18 108.71997559 17-15-18 108.72237706 21-23-22 100.14288099 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 618.69319691 Eigenvalues of metric 1 0.281E-04 0.363E-04 0.913E-04 0.112E-03 0.179E-03 0.185E-03 0.223E-03 0.313E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 14316.732 MB (compressed) written to integral file ( 43.8%) Node minimum: 1584.136 MB, node maximum: 2339.897 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 4087164463. AND WROTE 474908669. INTEGRALS IN 1367 RECORDS. CPU TIME: 63.61 SEC, REAL TIME: 92.73 SEC SORT2 READ 3316227118. AND WROTE 3797866281. INTEGRALS IN 43491 RECORDS. CPU TIME: 7.32 SEC, REAL TIME: 12.84 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 * 106.07 92.28 4.61 8.33 0.15 0.51 REAL TIME * 153.59 SEC DISK USED * 54.71 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> = 0.999961 <12.1|12.1> = 0.999960 <13.1|13.1> = 0.999948 <14.1|14.1> = 0.999952 <15.1|15.1> = 0.999947 <16.1|16.1> = 0.999946 <17.1|17.1> = 0.999955 <18.1|18.1> = 0.999956 <19.1|19.1> = 0.999922 <20.1|20.1> = 0.999915 <21.1|21.1> = 0.999909 <22.1|22.1> = 0.999905 <23.1|23.1> = 0.999914 <24.1|24.1> = 0.999905 <25.1|25.1> = 0.999913 <26.1|26.1> = 0.999895 <27.1|27.1> = 0.999904 <28.1|28.1> = 0.999907 <29.1|29.1> = 0.999909 <30.1|30.1> = 0.999896 <31.1|31.1> = 0.999908 <32.1|32.1> = 0.999916 <33.1|33.1> = 0.999913 <34.1|34.1> = 0.999921 <35.1|35.1> = 0.999903 <36.1|36.1> = 0.999868 <37.1|37.1> = 0.999853 <38.1|38.1> = 0.999860 <39.1|39.1> = 0.999843 <40.1|40.1> = 0.999848 <41.1|41.1> = 0.999855 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 -534.08438829 1614.504727 -0.59332 0.76400 0.31887 0 start 2 0.000D+00 0.280D-02 -534.13840322 1615.143481 -0.59125 0.75990 0.29451 1 diag,B 3 0.932D-02 0.434D-03 -534.14178951 1614.680615 -0.59776 0.77199 0.28729 2 diag,B 4 0.231D-02 0.959D-04 -534.14215471 1614.663585 -0.60697 0.79336 0.27897 3 diag,B 5 0.575D-03 0.300D-04 -534.14219701 1614.578783 -0.61125 0.80046 0.27707 4 diag,B 6 0.161D-03 0.104D-04 -534.14220222 1614.582744 -0.61333 0.80469 0.27623 5 diag,B 7 0.739D-04 0.349D-05 -534.14220280 1614.582432 -0.61404 0.80586 0.27577 6 diag,B 8 0.252D-04 0.161D-05 -534.14220292 1614.582617 -0.61424 0.80623 0.27576 7 orth 9 0.793D-05 0.656D-06 -534.14220295 1614.582870 -0.61429 0.80637 0.27570 0 orth Final alpha occupancy: 41 Final beta occupancy: 40 !RHF STATE 1.1 Energy -534.142202945236 Nuclear energy 618.69319691 One-electron energy -1960.12683487 Two-electron energy 807.29143501 Virial quotient -1.00103626 !RHF STATE 1.1 Dipole moment -0.61429483 0.80636934 0.27569720 Dipole moment /Debye -1.56127946 2.04945220 0.70070649 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.634942 -20.632038 -20.630604 -20.622579 -11.305429 -11.275903 -11.240278 -11.231280 -11.226908 -11.220679 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.497101 -1.474129 -1.260810 -1.245131 -1.078929 -1.022810 -0.957936 -0.952517 -0.806599 -0.780443 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.732764 -0.702553 -0.688184 -0.668123 -0.646936 -0.624394 -0.606252 -0.599714 -0.576283 -0.563758 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.557690 -0.550295 -0.546435 -0.535720 -0.517380 -0.513443 -0.499472 -0.480345 -0.452795 -0.449141 41.1 42.1 43.1 -0.326653 0.042110 0.048246 HOMO 41.1 -0.326653 = -8.8887eV LUMO 42.1 0.042110 = 1.1459eV LUMO-HOMO 0.368762 = 10.0345eV ********************************************************************************************************************************** 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 * 169.23 63.15 92.28 4.61 8.33 0.15 0.51 REAL TIME * 225.47 SEC DISK USED * 54.90 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: 435.49 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 14.36 sec Construction of ABS: Pseudo-inverse stability 2.19E-10 Smallest eigenvalue of S 1.74E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.15E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.74E-05 (threshold= 1.74E-05, 0 functions deleted, 946 kept) Construction of CABS: Pseudo-inverse stability 5.68E-10 Smallest eigenvalue of S 1.53E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.53E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.53E-06 (threshold= 1.53E-06, 0 functions deleted, 946 kept) CPU time for basis constructions 1.86 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 2.52 sec TOTAL ALPHA BETA Singles Contributions MO -0.003479179 -0.001762895 -0.001716284 Singles Contributions CABS -0.023662942 -0.011840835 -0.011822107 Pure DF-RHF relaxation -0.023567101 CPU time for singles 6.74 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 392.82 sec CPU time for F12 matrices 351.21 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 1.54195594 -2.21295066 -536.37872071 -2.2365E+00 5.39E-01 12.61 1 1 1 0 0 2 1.54157777 -2.21226505 -536.37803509 6.8562E-04 1.57E-04 83.81 0 0 0 1 1 3 1.54189810 -2.21260702 -536.37837707 -3.4198E-04 9.10E-07 171.05 0 0 0 2 2 4 1.54190235 -2.21260869 -536.37837873 -1.6668E-06 5.24E-09 268.98 0 0 0 3 3 5 1.54190299 -2.21260870 -536.37837874 -9.4175E-09 3.99E-11 382.66 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.54543831 -2.22393949 -536.38970954 -1.1331E-02 5.08E-04 465.41 1 1 1 1 1 7 1.54543459 -2.22393904 -536.38970909 4.5007E-07 1.69E-08 563.69 1 1 1 2 2 8 1.54543494 -2.22393921 -536.38970926 -1.7265E-07 3.44E-11 673.03 1 1 1 3 3 CPU time for iterative RMP2-F12 673.04 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.379379185 -0.331238066 -0.025200070 -0.022941048 RMP2-F12/3*C(FIX) -0.368048669 -0.323160142 -0.023502120 -0.021386408 RMP2-F12/3*C(DX) -0.372722929 -0.327714452 -0.023569251 -0.021439226 RMP2-F12/3*C(FIX,DX) -0.409658522 -0.363385281 -0.024156286 -0.022116955 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.841080850 -1.376159947 -0.239193925 -0.225726979 RMP2-F12/3C(FIX) -2.220460035 -1.707398013 -0.264393995 -0.248668027 RMP2-F12/3*C(FIX) -2.209129520 -1.699320089 -0.262696044 -0.247113387 RMP2-F12/3*C(DX) -2.213803779 -1.703874399 -0.262763175 -0.247166205 RMP2-F12/3*C(FIX,DX) -2.250739372 -1.739545228 -0.263350210 -0.247843934 Reference energy -534.142202945236 CABS relaxation correction to RHF -0.023567100722 New reference energy -534.165770045958 RMP2-F12 singles (MO) energy -0.003479178566 RMP2-F12 pair energy -2.220460035118 RMP2-F12 correlation energy -2.223939213683 RMP2-F12/3C(FIX) energy -536.389709259641 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.53603410 -1.83823035 -535.98043330 -1.83823035 -0.00608606 0.20D-04 0.23D-02 1 1 2022.59 2 1.54137187 -1.84475494 -535.98695788 -0.00652459 -0.00000740 0.47D-06 0.33D-05 2 2 2133.60 3 1.54149856 -1.84483952 -535.98704246 -0.00008458 -0.00000003 0.12D-07 0.11D-07 3 3 2243.51 4 1.54149997 -1.84483943 -535.98704238 0.00000009 0.00000000 0.23D-09 0.51D-10 4 4 2342.90 Norm of t1 vector: 0.04068092 S-energy: -0.00288000 T1 diagnostic: 0.00031893 Norm of t2 vector: 0.73474147 P-energy: -1.84195943 Alpha-Beta: -1.37788618 Alpha-Alpha: -0.23885019 Beta-Beta: -0.22522307 Spin contamination 0.00000000 Reference energy -534.165770045956 RHF-RMP2 correlation energy -1.844839430732 !RHF-RMP2 energy -536.010609476688 (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 1.53230783 -1.81013372 -535.95233666 -1.81013372 -0.05195011 0.94D-02 0.92D-02 0 0 5339.58 2 1.57333234 -1.85393591 -535.99613885 -0.04380219 -0.00492891 0.62D-03 0.15D-02 1 1 8638.85 3 1.59312453 -1.86436155 -536.00656450 -0.01042565 -0.00078146 0.44D-03 0.13D-03 2 2 11877.90 4 1.60446439 -1.87014840 -536.01235135 -0.00578685 -0.00015946 0.10D-03 0.30D-04 3 3 15323.27 5 1.61020292 -1.87072522 -536.01292817 -0.00057682 -0.00005310 0.51D-04 0.62D-05 4 4 19239.91 6 1.61414096 -1.87105514 -536.01325808 -0.00032991 -0.00001839 0.14D-04 0.31D-05 5 5 23577.26 7 1.61752861 -1.87136603 -536.01356898 -0.00031090 -0.00000373 0.25D-05 0.71D-06 6 6 27323.51 8 1.61835083 -1.87135978 -536.01356273 0.00000625 -0.00000100 0.71D-06 0.18D-06 6 2 30445.96 9 1.61891323 -1.87143182 -536.01363476 -0.00007204 -0.00000023 0.16D-06 0.40D-07 6 1 33675.65 10 1.61885975 -1.87141494 -536.01361789 0.00001687 -0.00000006 0.40D-07 0.11D-07 6 4 37910.77 11 1.61895111 -1.87142135 -536.01362429 -0.00000640 -0.00000001 0.95D-08 0.23D-08 6 3 41359.72 12 1.61894842 -1.87141869 -536.01362163 0.00000266 0.00000000 0.31D-08 0.79D-09 6 6 43655.42 13 1.61895580 -1.87141708 -536.01362002 0.00000161 0.00000000 0.10D-08 0.26D-09 6 5 46547.90 Norm of t1 vector: 0.19119068 S-energy: -0.00368501 T1 diagnostic: 0.01648523 D1 diagnostic: 0.07432626 Norm of t2 vector: 0.76315262 P-energy: -1.86773207 Alpha-Beta: -1.44986437 Alpha-Alpha: -0.21559742 Beta-Beta: -0.20227028 Spin contamination 0.00000000 For full I/O caching in triples, increase memory by 148.01 Mwords to 3008.29 Mwords. RESULTS ======= Reference energy -534.142202945234 CABS relaxation correction to RHF -0.023567100722 New reference energy -534.165770045956 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.003685008348 RCCSD-F12a pair energy -2.234624394641 RCCSD-F12a correlation energy -2.238309402989 Triples (T) contribution -0.077770242247 Total correlation energy -2.316079645236 RHF-RCCSD-F12a energy -536.404079448945 RHF-RCCSD[T]-F12a energy -536.485132962098 RHF-RCCSD-T-F12a energy -536.480666163453 !RHF-RCCSD(T)-F12a energy -536.481849691191 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 * 108297.78 108128.52 63.15 92.28 4.61 8.33 0.15 0.51 REAL TIME * 121029.07 SEC DISK USED * 229.56 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 -536.48184969 -534.14220295 -533.99706329 -527.23012255 ********************************************************************************************************************************** Variable memory released