Primary working directories : /scratch/8115252 Secondary working directories : /scratch/8115252 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/23-hp/rs/irc-via-16ooh-14/avtz/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/23-hp/rs/irc-via-16ooh-14/avtz/ SHA1 : 2c68d29c09da70e1723824271fadde4bcd5f07a0 ARCHNAME : Linux/x86_64 FC : /users/software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/bin/intel64/ifort FCVERSION : 12.1.6 BLASLIB : -L/users/software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core id : kiku Nodes nprocs node121.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 -0.9398763383 -1.7058760535 -1.0672480147 H -0.1523255339 -2.4568069299 -1.0964060345 H -1.8997398467 -2.2185814168 -1.0610848295 H -0.8652071568 -1.0962521061 -1.9661563878 C -0.7896934356 -0.8558497857 0.1731480224 H -0.8366984447 -1.4555954405 1.0825042391 C 0.4714183743 0.0106267231 0.2126017261 H 0.4103098546 0.6652106387 1.084603621 C 1.7403034196 -0.8292237935 0.274408634 H 1.8850612879 -1.3172273886 -0.6915897176 H 1.5925420542 -1.6233353296 1.0096879956 C 2.9693848142 -0.0042712077 0.6295045524 H 2.8679859533 0.4393152011 1.6206799425 H 3.8652368492 -0.6239836493 0.6282408195 H 3.111584493 0.8019334405 -0.0882436138 O -1.9661381713 0.0090624015 0.2064870793 O -2.1783747517 0.5066971265 1.3901638631 H -1.0053293814 1.8440703012 -0.9991433841 O 0.579947808 0.8246354896 -0.9477099775 O -0.1012398479 2.053561779 -0.7366955353 } 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= 0.17 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/node121.steno.dcsc.ku.dk(x86_64) 64 bit mpp version DATE: 16-Nov-17 TIME: 10:29:25 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 1950000000 words, buffer space 230000 words SETTING BASIS = STO-3G Recomputing integrals since basis changed Using spherical harmonics Library entry C S STO-3G selected for orbital group 1 Library entry C P STO-3G selected for orbital group 1 Library entry H S STO-3G selected for orbital group 2 Library entry O S STO-3G selected for orbital group 11 Library entry O P STO-3G selected for orbital group 11 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 -1.776108877 -3.223638555 -2.016806462 2 H 1.00 -0.287853542 -4.642692255 -2.071907134 3 H 1.00 -3.589988031 -4.192511278 -2.005159730 4 H 1.00 -1.635004573 -2.071616252 -3.715497104 5 C 6.00 -1.492304321 -1.617321705 0.327202343 6 H 1.00 -1.581130915 -2.750676741 2.045636548 7 C 6.00 0.890851621 0.020081596 0.401759037 8 H 1.00 0.775373254 1.257065927 2.049603805 9 C 6.00 3.288696849 -1.567005871 0.518557166 10 H 1.00 3.562249575 -2.489199017 -1.306915162 11 H 1.00 3.009468335 -3.067659192 1.908033790 12 C 6.00 5.611324078 -0.008071413 1.189591203 13 H 1.00 5.419708001 0.830185415 3.062641238 14 H 1.00 7.304239078 -1.179158208 1.187203093 15 H 1.00 5.880042527 1.515434578 -0.166756263 16 O 8.00 -3.715462680 0.017125457 0.390204030 17 O 8.00 -4.116531692 0.957518801 2.627028979 18 H 1.00 -1.899797203 3.484787836 -1.888107362 19 O 8.00 1.095942528 1.558335234 -1.790912309 20 O 8.00 -0.191315586 3.880669356 -1.392152804 Bond lengths in Bohr (Angstrom) 1-2 2.057098303 1-3 2.056455102 1-4 2.057332183 1-5 2.855726900 5-6 2.060436828 ( 1.088569539) ( 1.088229171) ( 1.088693303) ( 1.511185591) ( 1.090336210) 5- 7 2.892417763 5-16 2.760039823 7- 8 2.063700042 7- 9 2.877872508 7-19 2.686278870 ( 1.530601559) ( 1.460550170) ( 1.092063029) ( 1.522904541) ( 1.421517555) 9-10 2.063400231 9-11 2.064115849 9-12 2.876657882 12-13 2.060996765 12-14 2.058497312 ( 1.091904375) ( 1.092283064) ( 1.522261789) ( 1.090632516) ( 1.089309862) 12-15 2.057415504 16-17 2.459386478 18-20 1.822526416 19-20 2.685009939 ( 1.088737394) ( 1.301451272) ( 0.964439442) ( 1.420846066) Bond angles 1- 5- 6 111.77004263 1- 5- 7 114.92725558 1- 5-16 105.77040995 2- 1- 3 108.25696412 2-1-4 108.33315586 2-1-5 109.76178533 3-1-4 109.20746597 3-1-5 110.36621190 4- 1- 5 110.85081302 5- 7- 8 108.28837589 5- 7- 9 112.04615409 5- 7-19 111.47123854 5-16-17 112.24378353 6- 5- 7 108.99039976 6- 5-16 105.78159230 7- 5-16 109.13755942 7- 9-10 108.72507647 7- 9-11 108.39361172 7- 9-12 112.54050918 7-19-20 109.72213643 8- 7- 9 110.16801062 8- 7-19 108.22814802 9- 7-19 106.57738955 9-12-13 110.93717311 9-12-14 110.82030541 9-12-15 110.66884760 10- 9-11 106.77088788 10- 9-12 109.97025384 11- 9-12 110.25431450 13-12-14 107.99307457 13-12-15 108.06501308 14-12-15 108.24565129 18-20-19 102.77566497 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 168 NUMBER OF SYMMETRY AOS: 168 NUMBER OF CONTRACTIONS: 56 ( 56A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 47 ( 47A ) NUCLEAR REPULSION ENERGY 509.28185882 Eigenvalues of metric 1 0.199E+00 0.211E+00 0.232E+00 0.257E+00 0.290E+00 0.343E+00 0.351E+00 0.358E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 7.340 MB (compressed) written to integral file ( 71.2%) Node minimum: 1.049 MB, node maximum: 1.049 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 182742. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 182742 RECORD LENGTH: 524288 Memory used in sort: 0.74 MW SORT1 READ 1401228. AND WROTE 160250. INTEGRALS IN 1 RECORDS. CPU TIME: 0.05 SEC, REAL TIME: 0.09 SEC SORT2 READ 1125552. AND WROTE 1274406. INTEGRALS IN 28 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.01 SEC Node minimum: 181374. Node maximum: 182742. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 7.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER PROGRAMS * TOTAL INT CPU TIMES * 0.49 0.37 REAL TIME * 0.92 SEC DISK USED * 33.69 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 37+ 36- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.46E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 37 Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -488.60336073 1375.983471 0.32935 -1.79219 -0.39589 0 start 2 0.000D+00 0.818D-02 -488.69800606 1375.133052 0.31528 -1.16095 0.03148 1 diag,B 3 0.128D-01 0.273D-02 -488.71332495 1374.161607 0.21211 -0.99982 0.03586 2 diag,B 4 0.405D-02 0.135D-02 -488.72203335 1373.775022 0.13844 -0.90527 0.11291 3 diag,B 5 0.324D-02 0.841D-03 -488.72644681 1373.754145 0.09320 -0.89133 0.15219 4 diag,B 6 0.234D-02 0.538D-03 -488.72897549 1373.716807 0.06089 -0.88624 0.17112 5 diag,B 7 0.302D-02 0.120D-03 -488.72901720 1373.746168 0.06847 -0.88142 0.17538 6 fixocc 8 0.268D-03 0.597D-04 -488.72902836 1373.733730 0.06633 -0.88079 0.17315 7 diag,B 9 0.310D-03 0.228D-04 -488.72903005 1373.739699 0.06753 -0.88057 0.17403 8 diag,B 10 0.892D-04 0.535D-05 -488.72903022 1373.739188 0.06751 -0.88052 0.17398 9 orth 11 0.192D-04 0.353D-05 -488.72903035 1373.739276 0.06754 -0.88049 0.17401 9 diag,B 12 0.133D-04 0.317D-05 -488.72903056 1373.739175 0.06747 -0.88048 0.17400 9 diag,B 13 0.214D-04 0.288D-05 -488.72903100 1373.739352 0.06744 -0.88050 0.17403 9 diag,B 14 0.551D-04 0.228D-05 -488.72903149 1373.739396 0.06748 -0.88046 0.17405 9 diag,B 15 0.101D-03 0.120D-05 -488.72903158 1373.739372 0.06752 -0.88040 0.17405 9 diag,B 16 0.492D-04 0.565D-06 -488.72903159 1373.739362 0.06752 -0.88036 0.17405 9 diag,B 17 0.158D-04 0.221D-06 -488.72903159 1373.739341 0.06752 -0.88035 0.17404 9 diag,B 18 0.380D-05 0.649D-07 -488.72903159 1373.739332 0.06753 -0.88036 0.17404 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -488.729031591828 Nuclear energy 509.28185882 One-electron energy -1684.88055649 Two-electron energy 686.86966608 Virial quotient -1.00912145 !RHF STATE 1.1 Dipole moment 0.06752651 -0.88035623 0.17403931 Dipole moment /Debye 0.17162404 -2.23749578 0.44233483 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.352875 -20.341716 -20.313217 -20.310798 -11.120637 -11.113049 -11.062411 -11.060793 -11.042563 -1.467061 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.407257 -1.162243 -1.096683 -1.015003 -0.962919 -0.897085 -0.811013 -0.748684 -0.668264 -0.620310 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.617529 -0.585951 -0.581945 -0.560763 -0.531066 -0.523606 -0.511236 -0.498213 -0.488215 -0.468612 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.463590 -0.447992 -0.423151 -0.364448 -0.356851 -0.340359 -0.465004 0.457447 0.475873 HOMO 37.1 -0.465004 = -12.6534eV LUMO 38.1 0.457447 = 12.4478eV LUMO-HOMO 0.922451 = 25.1012eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 7.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 4 0.71 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL RHF INT CPU TIMES * 0.65 0.16 0.37 REAL TIME * 1.25 SEC DISK USED * 98.09 MB SF USED * 0.01 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING BASIS = VDZ Recomputing integrals since basis changed Using spherical harmonics Library entry C S cc-pVDZ selected for orbital group 1 Library entry C P cc-pVDZ selected for orbital group 1 Library entry C D cc-pVDZ selected for orbital group 1 Library entry H S cc-pVDZ selected for orbital group 2 Library entry H P cc-pVDZ selected for orbital group 2 Library entry O S cc-pVDZ selected for orbital group 11 Library entry O P cc-pVDZ selected for orbital group 11 Library entry O D cc-pVDZ selected for orbital group 11 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 -1.776108877 -3.223638555 -2.016806462 2 H 1.00 -0.287853542 -4.642692255 -2.071907134 3 H 1.00 -3.589988031 -4.192511278 -2.005159730 4 H 1.00 -1.635004573 -2.071616252 -3.715497104 5 C 6.00 -1.492304321 -1.617321705 0.327202343 6 H 1.00 -1.581130915 -2.750676741 2.045636548 7 C 6.00 0.890851621 0.020081596 0.401759037 8 H 1.00 0.775373254 1.257065927 2.049603805 9 C 6.00 3.288696849 -1.567005871 0.518557166 10 H 1.00 3.562249575 -2.489199017 -1.306915162 11 H 1.00 3.009468335 -3.067659192 1.908033790 12 C 6.00 5.611324078 -0.008071413 1.189591203 13 H 1.00 5.419708001 0.830185415 3.062641238 14 H 1.00 7.304239078 -1.179158208 1.187203093 15 H 1.00 5.880042527 1.515434578 -0.166756263 16 O 8.00 -3.715462680 0.017125457 0.390204030 17 O 8.00 -4.116531692 0.957518801 2.627028979 18 H 1.00 -1.899797203 3.484787836 -1.888107362 19 O 8.00 1.095942528 1.558335234 -1.790912309 20 O 8.00 -0.191315586 3.880669356 -1.392152804 Bond lengths in Bohr (Angstrom) 1-2 2.057098303 1-3 2.056455102 1-4 2.057332183 1-5 2.855726900 5-6 2.060436828 ( 1.088569539) ( 1.088229171) ( 1.088693303) ( 1.511185591) ( 1.090336210) 5- 7 2.892417763 5-16 2.760039823 7- 8 2.063700042 7- 9 2.877872508 7-19 2.686278870 ( 1.530601559) ( 1.460550170) ( 1.092063029) ( 1.522904541) ( 1.421517555) 9-10 2.063400231 9-11 2.064115849 9-12 2.876657882 12-13 2.060996765 12-14 2.058497312 ( 1.091904375) ( 1.092283064) ( 1.522261789) ( 1.090632516) ( 1.089309862) 12-15 2.057415504 16-17 2.459386478 18-20 1.822526416 19-20 2.685009939 ( 1.088737394) ( 1.301451272) ( 0.964439442) ( 1.420846066) Bond angles 1- 5- 6 111.77004263 1- 5- 7 114.92725558 1- 5-16 105.77040995 2- 1- 3 108.25696412 2-1-4 108.33315586 2-1-5 109.76178533 3-1-4 109.20746597 3-1-5 110.36621190 4- 1- 5 110.85081302 5- 7- 8 108.28837589 5- 7- 9 112.04615409 5- 7-19 111.47123854 5-16-17 112.24378353 6- 5- 7 108.99039976 6- 5-16 105.78159230 7- 5-16 109.13755942 7- 9-10 108.72507647 7- 9-11 108.39361172 7- 9-12 112.54050918 7-19-20 109.72213643 8- 7- 9 110.16801062 8- 7-19 108.22814802 9- 7-19 106.57738955 9-12-13 110.93717311 9-12-14 110.82030541 9-12-15 110.66884760 10- 9-11 106.77088788 10- 9-12 109.97025384 11- 9-12 110.25431450 13-12-14 107.99307457 13-12-15 108.06501308 14-12-15 108.24565129 18-20-19 102.77566497 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 320 NUMBER OF SYMMETRY AOS: 311 NUMBER OF CONTRACTIONS: 181 ( 181A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 47 ( 47A ) NUCLEAR REPULSION ENERGY 509.28185882 Eigenvalues of metric 1 0.177E-02 0.284E-02 0.415E-02 0.551E-02 0.853E-02 0.101E-01 0.122E-01 0.132E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 468.189 MB (compressed) written to integral file ( 43.8%) Node minimum: 63.177 MB, node maximum: 70.255 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 19386367. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15991171 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 133360617. AND WROTE 16793468. INTEGRALS IN 49 RECORDS. CPU TIME: 2.43 SEC, REAL TIME: 3.29 SEC SORT2 READ 117312048. AND WROTE 135655156. INTEGRALS IN 1771 RECORDS. CPU TIME: 0.30 SEC, REAL TIME: 0.51 SEC Node minimum: 19372249. Node maximum: 19386367. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.09 500 610 700 900 950 970 1001 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 5 0.79 700 1000 520 2100 1001 GEOM BASIS MCVARS RHF BASIS PROGRAMS * TOTAL INT RHF INT CPU TIMES * 5.35 4.69 0.16 0.37 REAL TIME * 7.25 SEC DISK USED * 1.92 GB SF USED * 0.01 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 37+ 36- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.46E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 181 Previous basis size: 56 Previous occupation: 37 Previous closed-shells: 36 Previous core-orbitals: 9 Present occupation: 37 Present closed-shells: 36 Present core-orbitals: 9 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999840 < 2.1| 2.1> = 0.999839 < 3.1| 3.1> = 0.999840 < 4.1| 4.1> = 0.999839 < 5.1| 5.1> = 0.999829 < 6.1| 6.1> = 0.999829 < 7.1| 7.1> = 0.999829 < 8.1| 8.1> = 0.999829 < 9.1| 9.1> = 0.999829 <10.1|10.1> = 0.999557 <11.1|11.1> = 0.999651 <12.1|12.1> = 0.999628 <13.1|13.1> = 0.999486 <14.1|14.1> = 0.999807 <15.1|15.1> = 0.999717 <16.1|16.1> = 0.999744 <17.1|17.1> = 0.999634 <18.1|18.1> = 0.999277 <19.1|19.1> = 0.998633 <20.1|20.1> = 0.998392 <21.1|21.1> = 0.998096 <22.1|22.1> = 0.998666 <23.1|23.1> = 0.998128 <24.1|24.1> = 0.997937 <25.1|25.1> = 0.998097 <26.1|26.1> = 0.998469 <27.1|27.1> = 0.998747 <28.1|28.1> = 0.997781 <29.1|29.1> = 0.998023 <30.1|30.1> = 0.997636 <31.1|31.1> = 0.999044 <32.1|32.1> = 0.998396 <33.1|33.1> = 0.997388 <34.1|34.1> = 0.995869 <35.1|35.1> = 0.996000 <36.1|36.1> = 0.996407 <37.1|37.1> = 0.994845 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -494.37815870 1380.882708 0.11490 -0.89783 0.22212 0 start 2 0.000D+00 0.126D-01 -494.93603167 1369.394454 0.14464 -0.77645 0.12757 1 diag,B 3 0.203D-01 0.277D-02 -494.98411361 1370.327891 0.12061 -1.02853 0.18698 2 diag,B 4 0.612D-02 0.979D-03 -494.99314710 1369.766733 0.12742 -1.06036 0.16378 3 diag,B 5 0.228D-02 0.379D-03 -494.99523639 1369.808488 0.13980 -1.10803 0.16185 4 diag,B 6 0.102D-02 0.141D-03 -494.99559815 1369.827751 0.15175 -1.12425 0.15025 5 diag,B 7 0.492D-03 0.425D-04 -494.99563068 1369.833700 0.15698 -1.12617 0.14895 6 diag,B 8 0.106D-03 0.197D-04 -494.99564265 1369.832951 0.16007 -1.12716 0.14556 7 orth 9 0.534D-04 0.117D-04 -494.99564732 1369.836664 0.16190 -1.12726 0.14456 8 diag,B 10 0.286D-04 0.628D-05 -494.99564949 1369.834115 0.16284 -1.12734 0.14375 9 diag,B 11 0.228D-04 0.277D-05 -494.99564990 1369.833516 0.16303 -1.12744 0.14352 9 diag,B 12 0.104D-04 0.128D-05 -494.99565000 1369.833284 0.16302 -1.12750 0.14350 9 diag,B 13 0.388D-05 0.969D-06 -494.99565013 1369.833097 0.16304 -1.12755 0.14345 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -494.995650133316 Nuclear energy 509.28185882 One-electron energy -1689.19405740 Two-electron energy 684.91654845 Virial quotient -1.00024105 !RHF STATE 1.1 Dipole moment 0.16304470 -1.12755140 0.14344587 Dipole moment /Debye 0.41439114 -2.86576210 0.36457916 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.660790 -20.655394 -20.620605 -20.618498 -11.307296 -11.294850 -11.241634 -11.240644 -11.224927 -1.558058 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.487016 -1.236801 -1.179812 -1.066329 -1.018146 -0.941337 -0.857444 -0.804755 -0.740645 -0.705515 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.688506 -0.680441 -0.650676 -0.636261 -0.601385 -0.588876 -0.567989 -0.564073 -0.541297 -0.530268 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.513904 -0.497356 -0.489222 -0.476315 -0.469233 -0.440821 -0.566633 0.171566 0.193323 HOMO 37.1 -0.566633 = -15.4189eV LUMO 38.1 0.171566 = 4.6685eV LUMO-HOMO 0.738199 = 20.0874eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.09 500 610 700 900 950 970 1001 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 6 1.75 700 1000 520 2100 1001 2101 GEOM BASIS MCVARS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT CPU TIMES * 8.33 2.98 4.69 0.16 0.37 REAL TIME * 10.47 SEC DISK USED * 1.97 GB SF USED * 0.13 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING BASIS = VDZ-F12 Recomputing integrals since basis changed Using spherical harmonics Library entry C S cc-pVDZ-F12 selected for orbital group 1 Library entry C P cc-pVDZ-F12 selected for orbital group 1 Library entry C D cc-pVDZ-F12 selected for orbital group 1 Library entry H S cc-pVDZ-F12 selected for orbital group 2 Library entry H P cc-pVDZ-F12 selected for orbital group 2 Library entry O S cc-pVDZ-F12 selected for orbital group 11 Library entry O P cc-pVDZ-F12 selected for orbital group 11 Library entry O D cc-pVDZ-F12 selected for orbital group 11 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 -1.776108877 -3.223638555 -2.016806462 2 H 1.00 -0.287853542 -4.642692255 -2.071907134 3 H 1.00 -3.589988031 -4.192511278 -2.005159730 4 H 1.00 -1.635004573 -2.071616252 -3.715497104 5 C 6.00 -1.492304321 -1.617321705 0.327202343 6 H 1.00 -1.581130915 -2.750676741 2.045636548 7 C 6.00 0.890851621 0.020081596 0.401759037 8 H 1.00 0.775373254 1.257065927 2.049603805 9 C 6.00 3.288696849 -1.567005871 0.518557166 10 H 1.00 3.562249575 -2.489199017 -1.306915162 11 H 1.00 3.009468335 -3.067659192 1.908033790 12 C 6.00 5.611324078 -0.008071413 1.189591203 13 H 1.00 5.419708001 0.830185415 3.062641238 14 H 1.00 7.304239078 -1.179158208 1.187203093 15 H 1.00 5.880042527 1.515434578 -0.166756263 16 O 8.00 -3.715462680 0.017125457 0.390204030 17 O 8.00 -4.116531692 0.957518801 2.627028979 18 H 1.00 -1.899797203 3.484787836 -1.888107362 19 O 8.00 1.095942528 1.558335234 -1.790912309 20 O 8.00 -0.191315586 3.880669356 -1.392152804 Bond lengths in Bohr (Angstrom) 1-2 2.057098303 1-3 2.056455102 1-4 2.057332183 1-5 2.855726900 5-6 2.060436828 ( 1.088569539) ( 1.088229171) ( 1.088693303) ( 1.511185591) ( 1.090336210) 5- 7 2.892417763 5-16 2.760039823 7- 8 2.063700042 7- 9 2.877872508 7-19 2.686278870 ( 1.530601559) ( 1.460550170) ( 1.092063029) ( 1.522904541) ( 1.421517555) 9-10 2.063400231 9-11 2.064115849 9-12 2.876657882 12-13 2.060996765 12-14 2.058497312 ( 1.091904375) ( 1.092283064) ( 1.522261789) ( 1.090632516) ( 1.089309862) 12-15 2.057415504 16-17 2.459386478 18-20 1.822526416 19-20 2.685009939 ( 1.088737394) ( 1.301451272) ( 0.964439442) ( 1.420846066) Bond angles 1- 5- 6 111.77004263 1- 5- 7 114.92725558 1- 5-16 105.77040995 2- 1- 3 108.25696412 2-1-4 108.33315586 2-1-5 109.76178533 3-1-4 109.20746597 3-1-5 110.36621190 4- 1- 5 110.85081302 5- 7- 8 108.28837589 5- 7- 9 112.04615409 5- 7-19 111.47123854 5-16-17 112.24378353 6- 5- 7 108.99039976 6- 5-16 105.78159230 7- 5-16 109.13755942 7- 9-10 108.72507647 7- 9-11 108.39361172 7- 9-12 112.54050918 7-19-20 109.72213643 8- 7- 9 110.16801062 8- 7-19 108.22814802 9- 7-19 106.57738955 9-12-13 110.93717311 9-12-14 110.82030541 9-12-15 110.66884760 10- 9-11 106.77088788 10- 9-12 109.97025384 11- 9-12 110.25431450 13-12-14 107.99307457 13-12-15 108.06501308 14-12-15 108.24565129 18-20-19 102.77566497 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 490 NUMBER OF SYMMETRY AOS: 472 NUMBER OF CONTRACTIONS: 369 ( 369A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 47 ( 47A ) NUCLEAR REPULSION ENERGY 509.28185882 Eigenvalues of metric 1 0.356E-04 0.709E-04 0.108E-03 0.207E-03 0.238E-03 0.278E-03 0.331E-03 0.409E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 8946.450 MB (compressed) written to integral file ( 44.1%) Node minimum: 1218.707 MB, node maximum: 1332.216 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 332889396. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 11 SEGMENT LENGTH: 31995432 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 2533571295. AND WROTE 291362104. INTEGRALS IN 837 RECORDS. CPU TIME: 43.11 SEC, REAL TIME: 61.41 SEC SORT2 READ 2033376954. AND WROTE 2330089245. INTEGRALS IN 34258 RECORDS. CPU TIME: 4.82 SEC, REAL TIME: 7.27 SEC Node minimum: 332840636. Node maximum: 332899149. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 12.89 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 7 2.21 700 1000 520 2100 1001 2101 1002 GEOM BASIS MCVARS RHF BASIS RHF BASIS PROGRAMS * TOTAL INT RHF INT RHF INT CPU TIMES * 69.76 61.42 2.98 4.69 0.16 0.37 REAL TIME * 94.85 SEC DISK USED * 33.31 GB SF USED * 0.13 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 37+ 36- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.46E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 369 Previous basis size: 181 Previous occupation: 37 Previous closed-shells: 36 Previous core-orbitals: 9 Present occupation: 37 Present closed-shells: 36 Present core-orbitals: 9 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999998 < 2.1| 2.1> = 0.999998 < 3.1| 3.1> = 0.999998 < 4.1| 4.1> = 0.999998 < 5.1| 5.1> = 0.999999 < 6.1| 6.1> = 0.999999 < 7.1| 7.1> = 0.999999 < 8.1| 8.1> = 0.999999 < 9.1| 9.1> = 0.999999 <10.1|10.1> = 0.999949 <11.1|11.1> = 0.999959 <12.1|12.1> = 0.999949 <13.1|13.1> = 0.999948 <14.1|14.1> = 0.999948 <15.1|15.1> = 0.999948 <16.1|16.1> = 0.999948 <17.1|17.1> = 0.999943 <18.1|18.1> = 0.999934 <19.1|19.1> = 0.999911 <20.1|20.1> = 0.999887 <21.1|21.1> = 0.999896 <22.1|22.1> = 0.999882 <23.1|23.1> = 0.999914 <24.1|24.1> = 0.999891 <25.1|25.1> = 0.999894 <26.1|26.1> = 0.999909 <27.1|27.1> = 0.999905 <28.1|28.1> = 0.999907 <29.1|29.1> = 0.999908 <30.1|30.1> = 0.999884 <31.1|31.1> = 0.999881 <32.1|32.1> = 0.999904 <33.1|33.1> = 0.999878 <34.1|34.1> = 0.999845 <35.1|35.1> = 0.999826 <36.1|36.1> = 0.999842 <37.1|37.1> = 0.999821 Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -495.07756351 1369.839081 0.16613 -1.12911 0.14277 0 start 2 0.000D+00 0.299D-02 -495.12753838 1370.390345 0.17985 -1.10789 0.11512 1 diag,B 3 0.843D-02 0.475D-03 -495.13081438 1370.022650 0.18686 -1.12072 0.11671 2 diag,B 4 0.216D-02 0.106D-03 -495.13117888 1369.961946 0.19497 -1.14256 0.12347 3 diag,B 5 0.529D-03 0.326D-04 -495.13121757 1369.890731 0.20002 -1.15315 0.12247 4 diag,B 6 0.142D-03 0.127D-04 -495.13122242 1369.892118 0.20246 -1.15757 0.12415 5 diag,B 7 0.550D-04 0.505D-05 -495.13122340 1369.892115 0.20363 -1.15981 0.12372 6 diag,B 8 0.239D-04 0.232D-05 -495.13122374 1369.892024 0.20426 -1.16065 0.12377 7 orth 9 0.908D-05 0.120D-05 -495.13122391 1369.892307 0.20439 -1.16088 0.12378 8 diag,B 10 0.434D-05 0.982D-06 -495.13122408 1369.892272 0.20444 -1.16095 0.12378 9 diag,B 11 0.283D-05 0.906D-06 -495.13122429 1369.892159 0.20446 -1.16098 0.12379 9 diag,B 12 0.300D-05 0.842D-06 -495.13122473 1369.892057 0.20448 -1.16101 0.12378 9 diag,B 13 0.677D-05 0.714D-06 -495.13122532 1369.891912 0.20449 -1.16100 0.12374 9 diag,B 14 0.124D-04 0.497D-06 -495.13122564 1369.891730 0.20449 -1.16098 0.12369 9 diag,B 15 0.122D-04 0.256D-06 -495.13122569 1369.891752 0.20450 -1.16099 0.12366 9 diag,B 16 0.596D-05 0.117D-06 -495.13122569 1369.891681 0.20451 -1.16102 0.12365 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -495.131225694427 Nuclear energy 509.28185882 One-electron energy -1689.35892507 Two-electron energy 684.94584056 Virial quotient -1.00100513 !RHF STATE 1.1 Dipole moment 0.20450733 -1.16101793 0.12365313 Dipole moment /Debye 0.51977175 -2.95081995 0.31427431 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.663010 -20.658758 -20.623053 -20.621314 -11.307141 -11.295150 -11.238046 -11.234521 -11.218752 -1.556487 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.488537 -1.238287 -1.179922 -1.066608 -1.018266 -0.941761 -0.858044 -0.806413 -0.744166 -0.708641 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.691372 -0.683266 -0.653864 -0.639812 -0.603821 -0.591740 -0.570741 -0.566446 -0.543467 -0.532722 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.516490 -0.499578 -0.491870 -0.479699 -0.472637 -0.444243 -0.569916 0.044169 0.051987 HOMO 37.1 -0.569916 = -15.5082eV LUMO 38.1 0.044169 = 1.2019eV LUMO-HOMO 0.614086 = 16.7101eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 12.89 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 8 6.07 700 1000 520 2100 1001 2101 1002 2102 GEOM BASIS MCVARS RHF BASIS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT RHF INT CPU TIMES * 146.48 76.72 61.42 2.98 4.69 0.16 0.37 REAL TIME * 180.13 SEC DISK USED * 33.47 GB SF USED * 0.55 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * CCSD (Restricted open-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Density fitting integral evaluation by F.R. Manby, 2003,2007, G. Knizia, 2010 Basis set CC-PVDZ/JKFIT generated. Number of basis functions: 883 Basis set CC-PVDZ-F12/OPTRI generated. Number of basis functions: 836 Basis set AUG-CC-PVDZ/MP2FIT generated. Number of basis functions: 901 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.46D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 9 ( 9 ) Number of closed-shell orbitals: 27 ( 27 ) Number of active orbitals: 1 ( 1 ) Number of external orbitals: 332 ( 332 ) Memory could be reduced to 1732.38 Mwords without degradation in triples Number of N-1 electron functions: 55 Number of N-2 electron functions: 1485 Number of singly external CSFs: 18315 Number of doubly external CSFs: 124129746 Total number of CSFs: 124148061 Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Integral transformation finished. Total CPU: 281.39 sec, npass= 1 Memory used: 821.42 MW Geminal basis: OPTFULL GEM_TYPE=SLATER BETA=0.9 NGEM=6 Optimizing Gaussian exponents for each gem_beta Geminal optimization for beta= 0.9000 Weight function: m=0, omega= 1.3652 Augmented Hessian optimization of geminal fit. Trust ratio= 0.40000 Convergence reached after 14 iterations. Final gradient= 1.49D-16, Step= 2.12D-07, Delta= 1.32D-09 Alpha: 0.16713 0.72638 2.57315 8.59263 32.33955 179.26007 Coeff: 0.29008 0.30523 0.17630 0.10448 0.06448 0.03994 WFN_F12=FIX,EG DECOUPLE_EXPL=F HYBRID=0 NOX=F SEMIINT_F12=T CORE_SINGLES=F AO(A)-basis ORBITAL loaded. Number of functions: 369 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 836 DF-basis CC-PVDZ/JKFIT loaded. Number of functions: 883 Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 THRSW= 1.00D-05 THROV= 1.00D-12 THRF12= 1.00D-08 CPU time for one-electron matrices 13.47 sec Construction of ABS: Pseudo-inverse stability 1.59E-10 Smallest eigenvalue of S 1.39E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 9.40E-08 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.39E-05 (threshold= 1.39E-05, 0 functions deleted, 836 kept) Construction of CABS: Pseudo-inverse stability 9.35E-10 Smallest eigenvalue of S 1.71E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.71E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.71E-06 (threshold= 1.71E-06, 0 functions deleted, 836 kept) CPU time for basis constructions 1.50 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 2.55 sec TOTAL ALPHA BETA Singles Contributions MO -0.004327717 -0.002153817 -0.002173900 Singles Contributions CABS -0.022083330 -0.011094664 -0.010988666 Pure DF-RHF relaxation -0.021783658 CPU time for singles 6.33 sec AO(A)-basis ORBITAL loaded. Number of functions: 369 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 836 DF-basis AUG-CC-PVDZ/MP2FIT loaded. Number of functions: 901 Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 THRSW= 1.00D-05 THROV= 1.00D-12 THRF12= 1.00D-08 CPU time for transformed integrals 300.21 sec CPU time for F12 matrices 228.56 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 1.47305706 -1.98964215 -497.14265150 -2.0114E+00 4.71E-01 14.77 1 1 1 0 0 2 1.47301938 -1.98912013 -497.14212948 5.2202E-04 1.39E-04 100.86 0 0 0 1 1 3 1.47333709 -1.98951198 -497.14252133 -3.9186E-04 1.18E-06 181.32 0 0 0 2 2 4 1.47334341 -1.98951452 -497.14252387 -2.5392E-06 6.99E-09 270.55 0 0 0 3 3 5 1.47334423 -1.98951454 -497.14252389 -1.4878E-08 7.46E-11 369.64 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.47644834 -1.99960830 -497.15261766 -1.0094E-02 4.56E-04 448.43 1 1 1 1 1 7 1.47644613 -1.99960952 -497.15261887 -1.2118E-06 1.75E-08 538.98 1 1 1 2 2 8 1.47644652 -1.99960932 -497.15261867 1.9420E-07 4.72E-11 643.71 1 1 1 3 3 CPU time for iterative RMP2-F12 643.71 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.347543635 -0.303139074 -0.023474077 -0.020930484 RMP2-F12/3*C(FIX) -0.337448850 -0.295985328 -0.021955814 -0.019507708 RMP2-F12/3*C(DX) -0.342102137 -0.300501827 -0.022039866 -0.019560443 RMP2-F12/3*C(FIX,DX) -0.377650055 -0.334542972 -0.022930387 -0.020176696 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.647737970 -1.232792312 -0.210898132 -0.204047526 RMP2-F12/3C(FIX) -1.995281605 -1.535931386 -0.234372209 -0.224978010 RMP2-F12/3*C(FIX) -1.985186820 -1.528777640 -0.232853946 -0.223555234 RMP2-F12/3*C(DX) -1.989840106 -1.533294139 -0.232937998 -0.223607970 RMP2-F12/3*C(FIX,DX) -2.025388024 -1.567335284 -0.233828519 -0.224224222 Reference energy -495.131225694424 CABS relaxation correction to RHF -0.021783657816 New reference energy -495.153009352240 RMP2-F12 singles (MO) energy -0.004327716581 RMP2-F12 pair energy -1.995281605174 RMP2-F12 correlation energy -1.999609321755 RMP2-F12/3C(FIX) energy -497.152618673996 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.46831654 -1.64652232 -496.77774802 -1.64652232 -0.00525819 0.17D-04 0.19D-02 1 1 1590.95 2 1.47278870 -1.65215778 -496.78338347 -0.00563545 -0.00000603 0.50D-06 0.23D-05 2 2 1664.37 3 1.47288277 -1.65222233 -496.78344803 -0.00006456 -0.00000004 0.23D-07 0.92D-08 3 3 1747.56 4 1.47288359 -1.65222204 -496.78344773 0.00000030 0.00000000 0.68D-09 0.11D-09 4 4 1826.60 Norm of t1 vector: 0.03689257 S-energy: -0.00357795 T1 diagnostic: 0.00043010 Norm of t2 vector: 0.68667498 P-energy: -1.64864409 Alpha-Beta: -1.23438637 Alpha-Alpha: -0.21071559 Beta-Beta: -0.20354213 Spin contamination 0.00000000 Reference energy -495.153009352240 RHF-RMP2 correlation energy -1.652222035760 !RHF-RMP2 energy -496.805231387999 (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 1.46880347 -1.62470402 -496.75592971 -1.62470402 -0.04761114 0.10D-01 0.80D-02 1 1 4457.90 2 1.50795631 -1.66601614 -496.79724184 -0.04131213 -0.00478918 0.76D-03 0.13D-02 2 2 7066.97 3 1.52966770 -1.67621909 -496.80744479 -0.01020295 -0.00090024 0.67D-03 0.96D-04 3 3 8411.57 4 1.54266586 -1.68028848 -496.81151418 -0.00406939 -0.00029269 0.21D-03 0.33D-04 4 4 10893.94 5 1.55357146 -1.68179106 -496.81301675 -0.00150258 -0.00009756 0.87D-04 0.72D-05 5 5 14197.12 6 1.56208817 -1.68255772 -496.81378341 -0.00076666 -0.00001716 0.99D-05 0.29D-05 6 6 16686.67 7 1.56563832 -1.68287288 -496.81409857 -0.00031516 -0.00000291 0.19D-05 0.44D-06 6 1 18612.73 8 1.56602162 -1.68287412 -496.81409982 -0.00000125 -0.00000066 0.35D-06 0.13D-06 6 3 20254.44 9 1.56640874 -1.68292647 -496.81415216 -0.00005235 -0.00000013 0.10D-06 0.18D-07 6 2 23760.57 10 1.56644944 -1.68292651 -496.81415221 -0.00000004 -0.00000003 0.22D-07 0.42D-08 6 4 26246.12 11 1.56645643 -1.68292266 -496.81414836 0.00000385 -0.00000001 0.62D-08 0.11D-08 6 5 28827.39 12 1.56646087 -1.68291978 -496.81414547 0.00000289 0.00000000 0.16D-08 0.24D-09 6 6 31091.70 13 1.56645111 -1.68291800 -496.81414369 0.00000178 0.00000000 0.71D-09 0.78D-10 6 3 33779.23 14 1.56645252 -1.68291832 -496.81414401 -0.00000032 0.00000000 0.41D-09 0.26D-10 6 1 36847.13 Norm of t1 vector: 0.22814557 S-energy: -0.00427280 T1 diagnostic: 0.02126325 D1 diagnostic: 0.13208048 Norm of t2 vector: 0.71721832 P-energy: -1.67864551 Alpha-Beta: -1.30266215 Alpha-Alpha: -0.18964464 Beta-Beta: -0.18633872 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 12 1 1 -0.07177091 16 1 1 0.11371740 17 1 1 -0.06956337 27 1 1 -0.07122335 Spin contamination 0.00000000 RESULTS ======= Reference energy -495.131225694423 CABS relaxation correction to RHF -0.021783657816 New reference energy -495.153009352240 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.004272801454 RCCSD-F12a pair energy -2.014836826655 RCCSD-F12a correlation energy -2.019109628108 Triples (T) contribution -0.067614679002 Total correlation energy -2.086724307110 RHF-RCCSD-F12a energy -497.172118980348 RHF-RCCSD[T]-F12a energy -497.243842776861 RHF-RCCSD-T-F12a energy -497.238728036989 !RHF-RCCSD(T)-F12a energy -497.239733659350 Program statistics: Available memory in ccsd: 1949993348 Min. memory needed in ccsd: 340246679 Max. memory used in ccsd: 501122984 Max. memory used in cckext: 413057100 (14 integral passes) Max. memory used in cckint: 821420023 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 12.91 500 610 700 900 950 970 1002 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 960(1) T V H0 H01 AOSYM SMH MOLCAS OPER ABASIS 2 9 7.71 700 1000 520 2100 1001 2101 1002 2102 7360 GEOM BASIS MCVARS RHF BASIS RHF BASIS RHF F12ABS PROGRAMS * TOTAL F12A RHF INT RHF INT RHF INT CPU TIMES * 75877.71 75731.22 76.72 61.42 2.98 4.69 0.16 0.37 REAL TIME * 91953.39 SEC DISK USED * 144.02 GB SF USED * 109.17 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -497.23973366 -495.13122569 -494.99565013 -488.72903159 ********************************************************************************************************************************** Variable memory released