Primary working directories : /scratch/8115435 Secondary working directories : /scratch/8115435 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/23-hp/ss/p-16ooh/avtz/f12/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/23-hp/ss/p-16ooh/avtz/f12/ SHA1 : 2c68d29c09da70e1723824271fadde4bcd5f07a0 ARCHNAME : Linux/x86_64 FC : /users/software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/bin/intel64/ifort FCVERSION : 12.1.6 BLASLIB : -L/users/software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core id : kiku Nodes nprocs node118.steno.dcsc.ku.dk 7 Number of processes for MPI-2 version of Molpro: nprocs(total)= 8 nprocs(compute)= 7 nprocs(helper)= 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) Using customized tuning parameters: mindgm=20; mindgv=20; mindgc=8; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=sf geometry={angstrom H 0.3442677652 2.6657735997 0.8633955026 C 1.0711863745 2.170268253 0.2239172331 H 0.9605684109 2.5542061255 -0.790344483 H 2.0666110921 2.4218573961 0.5846301008 C 0.8672181623 0.6712910557 0.2655651576 H 0.9259785402 0.2917074033 1.2849368218 C -0.4349411858 0.2044238081 -0.3941631008 H -0.4484931352 0.5621657081 -1.4285026722 C -1.667399213 0.717634171 0.346589569 H -1.6599759501 1.8080348439 0.3145923995 H -1.5964052414 0.4261953592 1.3959018041 C -2.9665227399 0.1978572574 -0.2531428382 H -3.0176800753 -0.8870120095 -0.1893913974 H -3.0522742836 0.4760234908 -1.3047868956 H -3.8235674848 0.6135208606 0.275295462 O 1.999618976 0.0987478735 -0.4472061863 O 2.2765533109 -1.1137642594 -0.0684077715 O -0.4557751109 -1.1982326508 -0.579422151 O -0.4106519814 -1.8415353872 0.690223633 H 0.5381157692 -2.023880899 0.7557098125 } 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= 0.22 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University College Cardiff Consultants Limited, 2008 Version 2012.1 linked 19 Dec 2012 23:57:02 ********************************************************************************************************************************** LABEL * Linux-2.6.32-696.10.3.el6.x86_64/node118.steno.dcsc.ku.dk(x86_64) 64 bit mpp version DATE: 16-Nov-17 TIME: 11:02:57 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 1950000000 words, buffer space 230000 words SETTING BASIS = STO-3G Recomputing integrals since basis changed Using spherical harmonics Library entry H S STO-3G selected for orbital group 1 Library entry C S STO-3G selected for orbital group 2 Library entry C P STO-3G selected for orbital group 2 Library entry O S STO-3G selected for orbital group 12 Library entry O P STO-3G selected for orbital group 12 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 H 1.00 0.650571792 5.037582032 1.631581043 2 C 6.00 2.024248884 4.101212630 0.423142247 3 H 1.00 1.815211227 4.826750060 -1.493534622 4 H 1.00 3.905328984 4.576647208 1.104790779 5 C 6.00 1.638804823 1.268556250 0.501845418 6 H 1.00 1.749845845 0.551247103 2.428178689 7 C 6.00 -0.821919724 0.386305012 -0.744860312 8 H 1.00 -0.847529197 1.062339229 -2.699478828 9 C 6.00 -3.150927864 1.356132046 0.654959365 10 H 1.00 -3.136899930 3.416690691 0.594493478 11 H 1.00 -3.016768701 0.805392507 2.637872116 12 C 6.00 -5.605915541 0.373896030 -0.478370636 13 H 1.00 -5.702588895 -1.676209773 -0.357897873 14 H 1.00 -5.767962474 0.899554030 -2.465689893 15 H 1.00 -7.225495391 1.159386402 0.520233028 16 O 8.00 3.778732232 0.186606437 -0.845097216 17 O 8.00 4.302062281 -2.104709425 -0.129271953 18 O 8.00 -0.861290137 -2.264331552 -1.094949180 19 O 8.00 -0.776019780 -3.479997543 1.304333636 20 H 1.00 1.016891431 -3.824580622 1.428084580 Bond lengths in Bohr (Angstrom) 1-2 2.055261719 2-3 2.060036778 2-4 2.056488537 2-5 2.859843262 5-6 2.058548613 ( 1.087597660) ( 1.090124512) ( 1.088246865) ( 1.513363875) ( 1.089337010) 5- 7 2.896171217 5-16 2.750301651 7- 8 2.068383826 7- 9 2.885192978 7-18 2.673945856 ( 1.532587802) ( 1.455396952) ( 1.094541580) ( 1.526778367) ( 1.414991205) 9-10 2.061493351 9-11 2.062342284 9-12 2.876836627 12-13 2.055916639 12-14 2.062041068 ( 1.090895298) ( 1.091344534) ( 1.522356377) ( 1.087944229) ( 1.091185137) 12-15 2.058456533 16-17 2.456910362 18-19 2.691035649 19-20 1.829913223 ( 1.089288283) ( 1.300140968) ( 1.424034734) ( 0.968348372) Bond angles 1-2-3 108.58884727 1-2-4 108.12812388 1-2-5 110.18193617 2-5-6 111.32290831 2- 5- 7 113.85341891 2- 5-16 105.74216483 3- 2- 4 108.65021367 3- 2- 5 111.14791384 4- 2- 5 110.06890875 5- 7- 8 108.52662983 5- 7- 9 112.00026384 5- 7-18 111.76746295 5-16-17 112.94967538 6- 5- 7 110.02937651 6- 5-16 106.21479518 7- 5-16 109.29480416 7- 9-10 108.43709664 7- 9-11 108.91780222 7- 9-12 112.51695830 7-18-19 109.30584155 8- 7- 9 109.79337573 8- 7-18 101.54196335 9- 7-18 112.63415742 9-12-13 110.94713088 9-12-14 111.08172437 9-12-15 110.48854469 10- 9-11 107.13855079 10- 9-12 109.60454609 11- 9-12 110.06665367 13-12-14 107.87733188 13-12-15 108.36621849 14-12-15 107.96504220 18-19-20 100.16056785 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 513.86095308 Eigenvalues of metric 1 0.200E+00 0.211E+00 0.233E+00 0.257E+00 0.287E+00 0.342E+00 0.353E+00 0.357E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 8.126 MB (compressed) written to integral file ( 64.3%) Node minimum: 0.786 MB, node maximum: 1.311 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 1398989. AND WROTE 160371. INTEGRALS IN 1 RECORDS. CPU TIME: 0.05 SEC, REAL TIME: 0.12 SEC SORT2 READ 1127806. AND WROTE 1274406. INTEGRALS IN 35 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.02 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 * 0.53 0.39 REAL TIME * 1.33 SEC DISK USED * 33.70 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 -488.60684201 1385.318916 -0.30067 2.27722 0.45304 0 start 2 0.000D+00 0.814D-02 -488.69866070 1384.177788 -0.24939 1.23672 0.55623 1 diag,B 3 0.128D-01 0.271D-02 -488.71327571 1383.241926 -0.16566 1.06481 0.47015 2 diag,B 4 0.408D-02 0.132D-02 -488.72160212 1382.848356 -0.09419 0.91496 0.44262 3 diag,B 5 0.317D-02 0.845D-03 -488.72580904 1382.804875 -0.05289 0.88014 0.43952 4 diag,B 6 0.211D-02 0.589D-03 -488.72906347 1382.741362 -0.01437 0.86055 0.43704 5 diag,B 7 0.339D-02 0.138D-03 -488.72912894 1382.771259 -0.02022 0.85015 0.44203 6 fixocc 8 0.322D-03 0.729D-04 -488.72914627 1382.757382 -0.01787 0.85174 0.43911 7 diag,B 9 0.389D-03 0.313D-04 -488.72914969 1382.764902 -0.01930 0.85067 0.44021 8 diag,B 10 0.124D-03 0.101D-04 -488.72915051 1382.764383 -0.01924 0.85052 0.44018 9 orth 11 0.343D-04 0.836D-05 -488.72915158 1382.764637 -0.01929 0.85028 0.44026 9 diag,B 12 0.435D-04 0.772D-05 -488.72915475 1382.764878 -0.01904 0.85021 0.44007 9 diag,B 13 0.157D-03 0.591D-05 -488.72915765 1382.766674 -0.01896 0.85012 0.43998 9 diag,B 14 0.256D-03 0.255D-05 -488.72915802 1382.767113 -0.01900 0.85009 0.43988 9 diag,B 15 0.112D-03 0.941D-06 -488.72915803 1382.767068 -0.01901 0.85007 0.43984 9 diag,B 16 0.159D-04 0.374D-06 -488.72915803 1382.767073 -0.01901 0.85005 0.43983 9 diag,B 17 0.318D-05 0.155D-06 -488.72915803 1382.767063 -0.01901 0.85005 0.43982 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -488.729158031367 Nuclear energy 513.86095308 One-electron energy -1693.97364237 Two-electron energy 691.38353126 Virial quotient -1.00913633 !RHF STATE 1.1 Dipole moment -0.01900757 0.85004738 0.43982418 Dipole moment /Debye -0.04830927 2.16046341 1.11784835 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.358048 -20.348761 -20.315019 -20.306739 -11.123686 -11.114204 -11.065088 -11.056649 -11.039065 -1.471668 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.408547 -1.161511 -1.101181 -1.017118 -0.966157 -0.890321 -0.809606 -0.758222 -0.645492 -0.627872 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.622073 -0.607757 -0.571122 -0.545306 -0.543389 -0.526076 -0.521383 -0.495542 -0.478183 -0.469383 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.465178 -0.455739 -0.421634 -0.363518 -0.354809 -0.343885 -0.466715 0.462293 0.485073 HOMO 37.1 -0.466715 = -12.7000eV LUMO 38.1 0.462293 = 12.5796eV LUMO-HOMO 0.929008 = 25.2796eV ********************************************************************************************************************************** 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 * 0.68 0.16 0.39 REAL TIME * 1.83 SEC DISK USED * 98.10 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 H S cc-pVDZ selected for orbital group 1 Library entry H P cc-pVDZ selected for orbital group 1 Library entry C S cc-pVDZ selected for orbital group 2 Library entry C P cc-pVDZ selected for orbital group 2 Library entry C D cc-pVDZ selected for orbital group 2 Library entry O S cc-pVDZ selected for orbital group 12 Library entry O P cc-pVDZ selected for orbital group 12 Library entry O D cc-pVDZ selected for orbital group 12 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 H 1.00 0.650571792 5.037582032 1.631581043 2 C 6.00 2.024248884 4.101212630 0.423142247 3 H 1.00 1.815211227 4.826750060 -1.493534622 4 H 1.00 3.905328984 4.576647208 1.104790779 5 C 6.00 1.638804823 1.268556250 0.501845418 6 H 1.00 1.749845845 0.551247103 2.428178689 7 C 6.00 -0.821919724 0.386305012 -0.744860312 8 H 1.00 -0.847529197 1.062339229 -2.699478828 9 C 6.00 -3.150927864 1.356132046 0.654959365 10 H 1.00 -3.136899930 3.416690691 0.594493478 11 H 1.00 -3.016768701 0.805392507 2.637872116 12 C 6.00 -5.605915541 0.373896030 -0.478370636 13 H 1.00 -5.702588895 -1.676209773 -0.357897873 14 H 1.00 -5.767962474 0.899554030 -2.465689893 15 H 1.00 -7.225495391 1.159386402 0.520233028 16 O 8.00 3.778732232 0.186606437 -0.845097216 17 O 8.00 4.302062281 -2.104709425 -0.129271953 18 O 8.00 -0.861290137 -2.264331552 -1.094949180 19 O 8.00 -0.776019780 -3.479997543 1.304333636 20 H 1.00 1.016891431 -3.824580622 1.428084580 Bond lengths in Bohr (Angstrom) 1-2 2.055261719 2-3 2.060036778 2-4 2.056488537 2-5 2.859843262 5-6 2.058548613 ( 1.087597660) ( 1.090124512) ( 1.088246865) ( 1.513363875) ( 1.089337010) 5- 7 2.896171217 5-16 2.750301651 7- 8 2.068383826 7- 9 2.885192978 7-18 2.673945856 ( 1.532587802) ( 1.455396952) ( 1.094541580) ( 1.526778367) ( 1.414991205) 9-10 2.061493351 9-11 2.062342284 9-12 2.876836627 12-13 2.055916639 12-14 2.062041068 ( 1.090895298) ( 1.091344534) ( 1.522356377) ( 1.087944229) ( 1.091185137) 12-15 2.058456533 16-17 2.456910362 18-19 2.691035649 19-20 1.829913223 ( 1.089288283) ( 1.300140968) ( 1.424034734) ( 0.968348372) Bond angles 1-2-3 108.58884727 1-2-4 108.12812388 1-2-5 110.18193617 2-5-6 111.32290831 2- 5- 7 113.85341891 2- 5-16 105.74216483 3- 2- 4 108.65021367 3- 2- 5 111.14791384 4- 2- 5 110.06890875 5- 7- 8 108.52662983 5- 7- 9 112.00026384 5- 7-18 111.76746295 5-16-17 112.94967538 6- 5- 7 110.02937651 6- 5-16 106.21479518 7- 5-16 109.29480416 7- 9-10 108.43709664 7- 9-11 108.91780222 7- 9-12 112.51695830 7-18-19 109.30584155 8- 7- 9 109.79337573 8- 7-18 101.54196335 9- 7-18 112.63415742 9-12-13 110.94713088 9-12-14 111.08172437 9-12-15 110.48854469 10- 9-11 107.13855079 10- 9-12 109.60454609 11- 9-12 110.06665367 13-12-14 107.87733188 13-12-15 108.36621849 14-12-15 107.96504220 18-19-20 100.16056785 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 513.86095308 Eigenvalues of metric 1 0.171E-02 0.284E-02 0.400E-02 0.648E-02 0.823E-02 0.997E-02 0.120E-01 0.125E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 468.976 MB (compressed) written to integral file ( 44.0%) Node minimum: 60.817 MB, node maximum: 71.041 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 133180810. AND WROTE 16784323. INTEGRALS IN 49 RECORDS. CPU TIME: 2.80 SEC, REAL TIME: 3.54 SEC SORT2 READ 117391767. AND WROTE 135655156. INTEGRALS IN 1841 RECORDS. CPU TIME: 0.31 SEC, REAL TIME: 0.54 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 * 5.88 5.19 0.16 0.39 REAL TIME * 8.34 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> = 0.999543 <11.1|11.1> = 0.999668 <12.1|12.1> = 0.999677 <13.1|13.1> = 0.999473 <14.1|14.1> = 0.999804 <15.1|15.1> = 0.999738 <16.1|16.1> = 0.999732 <17.1|17.1> = 0.999563 <18.1|18.1> = 0.999462 <19.1|19.1> = 0.998280 <20.1|20.1> = 0.998243 <21.1|21.1> = 0.998046 <22.1|22.1> = 0.998709 <23.1|23.1> = 0.997531 <24.1|24.1> = 0.998417 <25.1|25.1> = 0.998810 <26.1|26.1> = 0.998367 <27.1|27.1> = 0.998463 <28.1|28.1> = 0.997701 <29.1|29.1> = 0.998371 <30.1|30.1> = 0.998148 <31.1|31.1> = 0.998037 <32.1|32.1> = 0.998771 <33.1|33.1> = 0.997457 <34.1|34.1> = 0.995969 <35.1|35.1> = 0.995949 <36.1|36.1> = 0.996554 <37.1|37.1> = 0.994887 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 -494.37849925 1389.829862 -0.07216 0.88003 0.47561 0 start 2 0.000D+00 0.126D-01 -494.93544470 1378.517695 -0.08901 0.77950 0.37083 1 diag,B 3 0.205D-01 0.277D-02 -494.98341405 1379.411231 -0.06511 1.02698 0.47782 2 diag,B 4 0.623D-02 0.973D-03 -494.99237369 1378.823085 -0.06913 1.06281 0.50622 3 diag,B 5 0.236D-02 0.378D-03 -494.99444436 1378.868307 -0.08068 1.12060 0.52893 4 diag,B 6 0.106D-02 0.140D-03 -494.99481104 1378.878176 -0.09305 1.14790 0.53613 5 diag,B 7 0.499D-03 0.440D-04 -494.99484701 1378.883850 -0.09879 1.15278 0.53924 6 diag,B 8 0.106D-03 0.209D-04 -494.99486243 1378.884266 -0.10264 1.15721 0.53842 7 orth 9 0.549D-04 0.131D-04 -494.99486944 1378.887347 -0.10512 1.15887 0.53881 8 diag,B 10 0.318D-04 0.751D-05 -494.99487310 1378.884500 -0.10653 1.16002 0.53887 9 diag,B 11 0.274D-04 0.369D-05 -494.99487401 1378.883814 -0.10684 1.16031 0.53891 9 diag,B 12 0.140D-04 0.227D-05 -494.99487436 1378.883475 -0.10679 1.16035 0.53895 9 diag,B 13 0.650D-05 0.200D-05 -494.99487468 1378.883173 -0.10677 1.16038 0.53893 9 diag,B 14 0.614D-05 0.187D-05 -494.99487531 1378.883007 -0.10676 1.16043 0.53895 9 diag,B 15 0.127D-04 0.164D-05 -494.99487658 1378.882377 -0.10690 1.16056 0.53901 9 diag,B 16 0.352D-04 0.104D-05 -494.99487715 1378.881772 -0.10704 1.16063 0.53910 9 diag,B 17 0.322D-04 0.477D-06 -494.99487722 1378.881616 -0.10709 1.16060 0.53913 9 diag,B 18 0.121D-04 0.195D-06 -494.99487722 1378.881525 -0.10709 1.16057 0.53915 9 orth 19 0.292D-05 0.779D-07 -494.99487722 1378.881535 -0.10707 1.16056 0.53915 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -494.994877219111 Nuclear energy 513.86095308 One-electron energy -1698.29659764 Two-electron energy 689.44076735 Virial quotient -1.00024823 !RHF STATE 1.1 Dipole moment -0.10707313 1.16055510 0.53914885 Dipole moment /Debye -0.27213492 2.94964363 1.37028994 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.666035 -20.655710 -20.621144 -20.618021 -11.308927 -11.297542 -11.247472 -11.235766 -11.221109 -1.560840 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.488460 -1.236573 -1.183548 -1.068606 -1.019824 -0.936631 -0.858564 -0.807930 -0.728774 -0.709264 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.701695 -0.676209 -0.670075 -0.612634 -0.603187 -0.595529 -0.572007 -0.562036 -0.541643 -0.525170 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.518823 -0.504845 -0.490205 -0.475419 -0.463065 -0.441608 -0.565283 0.175870 0.190585 HOMO 37.1 -0.565283 = -15.3821eV LUMO 38.1 0.175870 = 4.7857eV LUMO-HOMO 0.741153 = 20.1678eV ********************************************************************************************************************************** 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 * 10.36 4.48 5.19 0.16 0.39 REAL TIME * 13.25 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 H S cc-pVDZ-F12 selected for orbital group 1 Library entry H P cc-pVDZ-F12 selected for orbital group 1 Library entry C S cc-pVDZ-F12 selected for orbital group 2 Library entry C P cc-pVDZ-F12 selected for orbital group 2 Library entry C D cc-pVDZ-F12 selected for orbital group 2 Library entry O S cc-pVDZ-F12 selected for orbital group 12 Library entry O P cc-pVDZ-F12 selected for orbital group 12 Library entry O D cc-pVDZ-F12 selected for orbital group 12 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 H 1.00 0.650571792 5.037582032 1.631581043 2 C 6.00 2.024248884 4.101212630 0.423142247 3 H 1.00 1.815211227 4.826750060 -1.493534622 4 H 1.00 3.905328984 4.576647208 1.104790779 5 C 6.00 1.638804823 1.268556250 0.501845418 6 H 1.00 1.749845845 0.551247103 2.428178689 7 C 6.00 -0.821919724 0.386305012 -0.744860312 8 H 1.00 -0.847529197 1.062339229 -2.699478828 9 C 6.00 -3.150927864 1.356132046 0.654959365 10 H 1.00 -3.136899930 3.416690691 0.594493478 11 H 1.00 -3.016768701 0.805392507 2.637872116 12 C 6.00 -5.605915541 0.373896030 -0.478370636 13 H 1.00 -5.702588895 -1.676209773 -0.357897873 14 H 1.00 -5.767962474 0.899554030 -2.465689893 15 H 1.00 -7.225495391 1.159386402 0.520233028 16 O 8.00 3.778732232 0.186606437 -0.845097216 17 O 8.00 4.302062281 -2.104709425 -0.129271953 18 O 8.00 -0.861290137 -2.264331552 -1.094949180 19 O 8.00 -0.776019780 -3.479997543 1.304333636 20 H 1.00 1.016891431 -3.824580622 1.428084580 Bond lengths in Bohr (Angstrom) 1-2 2.055261719 2-3 2.060036778 2-4 2.056488537 2-5 2.859843262 5-6 2.058548613 ( 1.087597660) ( 1.090124512) ( 1.088246865) ( 1.513363875) ( 1.089337010) 5- 7 2.896171217 5-16 2.750301651 7- 8 2.068383826 7- 9 2.885192978 7-18 2.673945856 ( 1.532587802) ( 1.455396952) ( 1.094541580) ( 1.526778367) ( 1.414991205) 9-10 2.061493351 9-11 2.062342284 9-12 2.876836627 12-13 2.055916639 12-14 2.062041068 ( 1.090895298) ( 1.091344534) ( 1.522356377) ( 1.087944229) ( 1.091185137) 12-15 2.058456533 16-17 2.456910362 18-19 2.691035649 19-20 1.829913223 ( 1.089288283) ( 1.300140968) ( 1.424034734) ( 0.968348372) Bond angles 1-2-3 108.58884727 1-2-4 108.12812388 1-2-5 110.18193617 2-5-6 111.32290831 2- 5- 7 113.85341891 2- 5-16 105.74216483 3- 2- 4 108.65021367 3- 2- 5 111.14791384 4- 2- 5 110.06890875 5- 7- 8 108.52662983 5- 7- 9 112.00026384 5- 7-18 111.76746295 5-16-17 112.94967538 6- 5- 7 110.02937651 6- 5-16 106.21479518 7- 5-16 109.29480416 7- 9-10 108.43709664 7- 9-11 108.91780222 7- 9-12 112.51695830 7-18-19 109.30584155 8- 7- 9 109.79337573 8- 7-18 101.54196335 9- 7-18 112.63415742 9-12-13 110.94713088 9-12-14 111.08172437 9-12-15 110.48854469 10- 9-11 107.13855079 10- 9-12 109.60454609 11- 9-12 110.06665367 13-12-14 107.87733188 13-12-15 108.36621849 14-12-15 107.96504220 18-19-20 100.16056785 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 513.86095308 Eigenvalues of metric 1 0.382E-04 0.750E-04 0.957E-04 0.190E-03 0.246E-03 0.315E-03 0.369E-03 0.395E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 8954.053 MB (compressed) written to integral file ( 44.2%) Node minimum: 1170.735 MB, node maximum: 1421.345 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 2532244739. AND WROTE 293254179. INTEGRALS IN 845 RECORDS. CPU TIME: 47.16 SEC, REAL TIME: 64.14 SEC SORT2 READ 2037734048. AND WROTE 2330089245. INTEGRALS IN 34860 RECORDS. CPU TIME: 6.54 SEC, REAL TIME: 9.69 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 * 77.97 67.60 4.48 5.19 0.16 0.39 REAL TIME * 103.68 SEC DISK USED * 33.42 GB SF USED * 0.13 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 37+ 36- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.46E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 369 Previous basis size: 181 Previous occupation: 37 Previous closed-shells: 36 Previous core-orbitals: 9 Present occupation: 37 Present closed-shells: 36 Present core-orbitals: 9 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999998 < 2.1| 2.1> = 0.999998 < 3.1| 3.1> = 0.999998 < 4.1| 4.1> = 0.999998 < 5.1| 5.1> = 0.999999 < 6.1| 6.1> = 0.999999 < 7.1| 7.1> = 0.999999 < 8.1| 8.1> = 0.999999 < 9.1| 9.1> = 0.999999 <10.1|10.1> = 0.999948 <11.1|11.1> = 0.999959 <12.1|12.1> = 0.999951 <13.1|13.1> = 0.999947 <14.1|14.1> = 0.999951 <15.1|15.1> = 0.999947 <16.1|16.1> = 0.999947 <17.1|17.1> = 0.999941 <18.1|18.1> = 0.999943 <19.1|19.1> = 0.999907 <20.1|20.1> = 0.999892 <21.1|21.1> = 0.999893 <22.1|22.1> = 0.999902 <23.1|23.1> = 0.999887 <24.1|24.1> = 0.999894 <25.1|25.1> = 0.999916 <26.1|26.1> = 0.999899 <27.1|27.1> = 0.999915 <28.1|28.1> = 0.999902 <29.1|29.1> = 0.999887 <30.1|30.1> = 0.999888 <31.1|31.1> = 0.999899 <32.1|32.1> = 0.999871 <33.1|33.1> = 0.999890 <34.1|34.1> = 0.999853 <35.1|35.1> = 0.999834 <36.1|36.1> = 0.999843 <37.1|37.1> = 0.999820 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 -495.07652226 1378.882217 -0.11038 1.16247 0.53845 0 start 2 0.000D+00 0.300D-02 -495.12628726 1379.491318 -0.12020 1.14639 0.49900 1 diag,B 3 0.852D-02 0.473D-03 -495.12948963 1379.121400 -0.12427 1.15302 0.49952 2 diag,B 4 0.216D-02 0.105D-03 -495.12983999 1379.069177 -0.13035 1.17187 0.50274 3 diag,B 5 0.545D-03 0.317D-04 -495.12987805 1378.999837 -0.13438 1.18051 0.50434 4 diag,B 6 0.157D-03 0.105D-04 -495.12988206 1379.001913 -0.13614 1.18472 0.50569 5 diag,B 7 0.578D-04 0.393D-05 -495.12988266 1379.001486 -0.13674 1.18612 0.50538 6 diag,B 8 0.193D-04 0.194D-05 -495.12988288 1379.001793 -0.13703 1.18666 0.50546 7 orth 9 0.771D-05 0.103D-05 -495.12988299 1379.002043 -0.13707 1.18685 0.50534 8 diag,B 10 0.336D-05 0.827D-06 -495.12988321 1379.001868 -0.13708 1.18682 0.50534 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -495.129883214275 Nuclear energy 513.86095308 One-electron energy -1698.49177046 Two-electron energy 689.50093417 Virial quotient -1.00100330 !RHF STATE 1.1 Dipole moment -0.13708088 1.18681658 0.50534140 Dipole moment /Debye -0.34840203 3.01638928 1.28436559 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.666921 -20.659429 -20.623019 -20.619300 -11.308377 -11.297697 -11.240848 -11.232100 -11.214986 -1.558931 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.488971 -1.237265 -1.183293 -1.068414 -1.019578 -0.936682 -0.859011 -0.809168 -0.731585 -0.712370 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.703992 -0.678305 -0.673039 -0.616419 -0.605522 -0.597294 -0.573687 -0.564002 -0.543737 -0.526995 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.521087 -0.507404 -0.492338 -0.478240 -0.466325 -0.444495 -0.568167 0.042058 0.053184 HOMO 37.1 -0.568167 = -15.4606eV LUMO 38.1 0.042058 = 1.1445eV LUMO-HOMO 0.610226 = 16.6051eV ********************************************************************************************************************************** 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 * 133.14 55.17 67.60 4.48 5.19 0.16 0.39 REAL TIME * 168.66 SEC DISK USED * 33.57 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: 342.63 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 15.22 sec Construction of ABS: Pseudo-inverse stability 2.01E-10 Smallest eigenvalue of S 1.77E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.19E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.77E-05 (threshold= 1.77E-05, 0 functions deleted, 836 kept) Construction of CABS: Pseudo-inverse stability 7.74E-10 Smallest eigenvalue of S 1.40E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.40E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.40E-06 (threshold= 1.40E-06, 0 functions deleted, 836 kept) CPU time for basis constructions 1.68 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 2.60 sec TOTAL ALPHA BETA Singles Contributions MO -0.004429073 -0.002202801 -0.002226272 Singles Contributions CABS -0.022133993 -0.011080907 -0.011053086 Pure DF-RHF relaxation -0.021836403 CPU time for singles 6.63 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 304.65 sec CPU time for F12 matrices 287.23 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 1.47433978 -1.99317796 -497.14489758 -2.0150E+00 4.72E-01 11.95 1 1 1 0 0 2 1.47439105 -1.99273014 -497.14444976 4.4782E-04 1.44E-04 59.76 0 0 0 1 1 3 1.47472184 -1.99313616 -497.14485578 -4.0602E-04 1.24E-06 115.81 0 0 0 2 2 4 1.47472917 -1.99313884 -497.14485845 -2.6715E-06 7.26E-09 185.26 0 0 0 3 3 5 1.47473002 -1.99313885 -497.14485847 -1.5473E-08 7.95E-11 261.94 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.47786186 -2.00331820 -497.15503782 -1.0179E-02 4.61E-04 318.20 1 1 1 1 1 7 1.47785966 -2.00331951 -497.15503913 -1.3097E-06 1.81E-08 398.40 1 1 1 2 2 8 1.47786004 -2.00331930 -497.15503892 2.0982E-07 4.88E-11 491.96 1 1 1 3 3 CPU time for iterative RMP2-F12 491.97 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.347782796 -0.303238840 -0.023549720 -0.020994237 RMP2-F12/3*C(FIX) -0.337602348 -0.296025128 -0.022017945 -0.019559275 RMP2-F12/3*C(DX) -0.342235580 -0.300526409 -0.022100401 -0.019608770 RMP2-F12/3*C(FIX,DX) -0.377914720 -0.334689292 -0.022996984 -0.020228444 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.651107430 -1.234662846 -0.211315923 -0.205128661 RMP2-F12/3C(FIX) -1.998890226 -1.537901686 -0.234865643 -0.226122897 RMP2-F12/3*C(FIX) -1.988709778 -1.530687974 -0.233333869 -0.224687936 RMP2-F12/3*C(DX) -1.993343010 -1.535189255 -0.233416324 -0.224737431 RMP2-F12/3*C(FIX,DX) -2.029022150 -1.569352138 -0.234312907 -0.225357105 Reference energy -495.129883214280 CABS relaxation correction to RHF -0.021836403274 New reference energy -495.151719617554 RMP2-F12 singles (MO) energy -0.004429073134 RMP2-F12 pair energy -1.998890226398 RMP2-F12 correlation energy -2.003319299533 RMP2-F12/3C(FIX) energy -497.155038917087 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.46964584 -1.64994220 -496.77982542 -1.64994220 -0.00528791 0.18D-04 0.19D-02 1 1 1588.72 2 1.47415373 -1.65561165 -496.78549486 -0.00566944 -0.00000631 0.56D-06 0.24D-05 2 2 1668.32 3 1.47425032 -1.65567762 -496.78556084 -0.00006597 -0.00000004 0.25D-07 0.97D-08 3 3 1742.30 4 1.47425111 -1.65567725 -496.78556046 0.00000037 0.00000000 0.73D-09 0.11D-09 4 4 1817.23 Norm of t1 vector: 0.03758577 S-energy: -0.00366041 T1 diagnostic: 0.00044335 Norm of t2 vector: 0.68763247 P-energy: -1.65201684 Alpha-Beta: -1.23626472 Alpha-Alpha: -0.21114010 Beta-Beta: -0.20461203 Spin contamination 0.00000000 Reference energy -495.151719617556 RHF-RMP2 correlation energy -1.655677250285 !RHF-RMP2 energy -496.807396867841 (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 1.46994316 -1.62741967 -496.75730288 -1.62741967 -0.04793276 0.10D-01 0.80D-02 1 1 4442.91 2 1.50942601 -1.66889323 -496.79877645 -0.04147357 -0.00486583 0.80D-03 0.13D-02 2 2 6690.19 3 1.53164454 -1.67919604 -496.80907925 -0.01030281 -0.00092916 0.69D-03 0.97D-04 3 3 8551.84 4 1.54528595 -1.68338863 -496.81327185 -0.00419260 -0.00030290 0.22D-03 0.33D-04 4 4 10032.99 5 1.55679273 -1.68494740 -496.81483061 -0.00155877 -0.00009779 0.87D-04 0.73D-05 5 5 11732.98 6 1.56577904 -1.68575461 -496.81563782 -0.00080721 -0.00001579 0.88D-05 0.27D-05 6 6 15473.60 7 1.56913575 -1.68605282 -496.81593603 -0.00029821 -0.00000244 0.14D-05 0.41D-06 6 1 17051.02 8 1.56949928 -1.68605235 -496.81593556 0.00000047 -0.00000054 0.29D-06 0.10D-06 6 3 20095.79 9 1.56983275 -1.68610077 -496.81598398 -0.00004842 -0.00000013 0.10D-06 0.15D-07 6 2 22979.17 10 1.56985780 -1.68610017 -496.81598338 0.00000060 -0.00000005 0.51D-07 0.40D-08 6 4 26153.60 11 1.56987452 -1.68609755 -496.81598077 0.00000262 -0.00000003 0.34D-07 0.19D-08 6 5 28009.04 12 1.56988789 -1.68609486 -496.81597808 0.00000269 -0.00000002 0.22D-07 0.11D-08 6 6 30727.53 13 1.56990433 -1.68609366 -496.81597687 0.00000121 -0.00000001 0.11D-07 0.91D-09 6 1 33295.21 14 1.56990714 -1.68609505 -496.81597827 -0.00000140 0.00000000 0.27D-08 0.37D-09 6 2 34748.32 Norm of t1 vector: 0.23270877 S-energy: -0.00434475 T1 diagnostic: 0.02170053 D1 diagnostic: 0.13546245 Norm of t2 vector: 0.71815999 P-energy: -1.68175030 Alpha-Beta: -1.30428660 Alpha-Alpha: -0.19000081 Beta-Beta: -0.18746289 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 12 1 1 0.05456748 13 1 1 -0.06576618 15 1 1 0.06089215 17 1 1 -0.10666024 27 1 1 0.06123556 Spin contamination 0.00000000 RESULTS ======= Reference energy -495.129883214282 CABS relaxation correction to RHF -0.021836403274 New reference energy -495.151719617556 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.004344748268 RCCSD-F12a pair energy -2.018094507243 RCCSD-F12a correlation energy -2.022439255511 Triples (T) contribution -0.068188677187 Total correlation energy -2.090627932698 RHF-RCCSD-F12a energy -497.174158873068 RHF-RCCSD[T]-F12a energy -497.246494246922 RHF-RCCSD-T-F12a energy -497.241361246125 !RHF-RCCSD(T)-F12a energy -497.242347550255 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 12.90 500 610 700 900 950 970 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 * 73137.88 73004.73 55.17 67.60 4.48 5.19 0.16 0.39 REAL TIME * 84680.43 SEC DISK USED * 144.12 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 -497.24234755 -495.12988321 -494.99487722 -488.72915803 ********************************************************************************************************************************** Variable memory released