Primary working directories : /scratch/8178293 Secondary working directories : /scratch/8178293 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/no-methyl/23-hp/rs/irc-via-16ooh-15/avtz/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/no-methyl/23-hp/rs/irc-via-16ooh-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 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 C 1.4042629377 -1.9387136504 0.5081358938 H 0.7341634657 -2.7278008668 0.1745314785 H 2.4287026718 -2.207626211 0.2591005842 H 1.3213455109 -1.8485281565 1.5917536296 C 1.0335588695 -0.6292236574 -0.1580096224 H 1.2075801484 -0.6770980086 -1.234750523 C -0.4400612135 -0.2433596331 0.1059692061 H -0.6295901268 -0.3516592332 1.1791514778 C -0.8176428345 1.1246034182 -0.338265806 H -0.8666539093 1.2993482738 -1.4072211376 H 1.3036520861 1.9561255 -0.3844191504 C -1.3685598097 2.1279318766 0.6064611796 H -0.7906423781 2.1621613814 1.5336624726 H -1.3937065919 3.1281995774 0.176491814 H -2.3952132048 1.8676911974 0.8966105394 O 1.8976811166 0.3529420162 0.395841222 O 2.0846130865 1.4064473782 -0.5373391923 H -2.9441776583 -0.7276929641 -0.968753648 O -1.1843277951 -1.2469014887 -0.5908258247 O -2.5476533713 -1.1411307493 -0.1951495932 } 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= 0.42 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: 24-Nov-17 TIME: 19:00:04 ********************************************************************************************************************************** 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 2.653672369 -3.663637847 0.960237677 2 H 1.00 1.387367886 -5.154796579 0.329816696 3 H 1.00 4.589582904 -4.171808939 0.489629145 4 H 1.00 2.496981141 -3.493211962 3.007978429 5 C 6.00 1.953143204 -1.189060388 -0.298594912 6 H 1.00 2.281995762 -1.279529800 -2.333340329 7 C 6.00 -0.831595175 -0.459883058 0.200252778 8 H 1.00 -1.189752915 -0.664539642 2.228273361 9 C 6.00 -1.545121031 2.125192467 -0.639229733 10 H 1.00 -1.637738539 2.455412387 -2.659262556 11 H 1.00 2.463545413 3.696541474 -0.726446914 12 C 6.00 -2.586203235 4.021208473 1.146045539 13 H 1.00 -1.494097563 4.085892863 2.898202051 14 H 1.00 -2.633723766 5.911440486 0.333521193 15 H 1.00 -4.526296983 3.529424861 1.694348366 16 O 8.00 3.586097595 0.666963751 0.748031501 17 O 8.00 3.939347823 2.657800363 -1.015423913 18 H 1.00 -5.563689456 -1.375140410 -1.830679084 19 O 8.00 -2.238055183 -2.356302327 -1.116499000 20 O 8.00 -4.814367150 -2.156424596 -0.368779286 Bond lengths in Bohr (Angstrom) 1-2 2.055361774 1-3 2.056078756 1-4 2.060786090 1-5 2.863378109 5-6 2.063132965 ( 1.087650607) ( 1.088030018) ( 1.090521032) ( 1.515234436) ( 1.091762944) 5- 7 2.921526388 5-16 2.684546982 7- 8 2.069547962 7- 9 2.810065035 7-19 2.703399904 ( 1.546005180) ( 1.420601079) ( 1.095157615) ( 1.487022372) ( 1.430577616) 9-10 2.048940167 9-12 2.804627720 11-17 1.827698978 12-13 2.065655178 12-14 2.058016296 ( 1.084252439) ( 1.484145069) ( 0.967176644) ( 1.093097642) ( 1.089055320) 12-15 2.075198994 16-17 2.682907218 18-20 1.819076666 19-20 2.690059336 ( 1.098148012) ( 1.419733353) ( 0.962613913) ( 1.423518091) Bond angles 1- 5- 6 110.89708392 1- 5- 7 111.95187081 1- 5-16 106.09793130 2- 1- 3 109.30370404 2-1-4 108.53790440 2-1-5 109.96298198 3-1-4 108.63075219 3-1-5 110.07942853 4- 1- 5 110.29029638 5- 7- 8 107.91460428 5- 7- 9 114.87398417 5- 7-19 103.74762946 5-16-17 109.68573445 6- 5- 7 109.34623584 6- 5-16 108.53397366 7- 5-16 109.91775084 7- 9-10 117.01775848 7- 9-12 121.73535028 7-19-20 108.10441299 8- 7- 9 109.86319104 8- 7-19 108.53552551 9- 7-19 111.57492615 9-12-13 111.39870050 9-12-14 112.22056277 9-12-15 110.79430717 10- 9-12 120.12133765 11-17-16 102.20953053 13-12-14 108.56238037 13-12-15 106.11580600 14-12-15 107.48098143 18-20-19 101.71475296 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 503.13524346 Eigenvalues of metric 1 0.206E+00 0.212E+00 0.231E+00 0.272E+00 0.292E+00 0.343E+00 0.352E+00 0.355E+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 ( 70.2%) 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 1386990. AND WROTE 157713. INTEGRALS IN 1 RECORDS. CPU TIME: 0.04 SEC, REAL TIME: 0.08 SEC SORT2 READ 1105289. AND WROTE 1274406. INTEGRALS IN 28 RECORDS. CPU TIME: 0.01 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 * 0.48 0.35 REAL TIME * 1.91 SEC DISK USED * 33.61 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 -488.55292194 1367.722047 -1.33338 0.97036 -0.36381 0 start 2 0.000D+00 0.790D-02 -488.63879086 1364.173641 -0.95152 0.62705 -0.28895 1 diag,B 3 0.119D-01 0.252D-02 -488.65211844 1362.668660 -0.78683 0.50635 -0.26039 2 diag,B 4 0.493D-02 0.696D-03 -488.65373422 1362.446713 -0.74993 0.49577 -0.25749 3 diag,B 5 0.154D-02 0.215D-03 -488.65395220 1362.467788 -0.74838 0.50519 -0.26004 4 diag,B 6 0.550D-03 0.602D-04 -488.65396909 1362.463751 -0.74888 0.50811 -0.25904 5 diag,B 7 0.177D-03 0.165D-04 -488.65397021 1362.461716 -0.74895 0.50862 -0.25859 6 fixocc 8 0.491D-04 0.664D-05 -488.65397044 1362.462172 -0.74885 0.50871 -0.25841 7 diag,B 9 0.255D-04 0.179D-05 -488.65397045 1362.462295 -0.74877 0.50866 -0.25842 8 diag,B 10 0.613D-05 0.627D-06 -488.65397046 1362.462220 -0.74873 0.50863 -0.25843 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -488.653970455646 Nuclear energy 503.13524346 One-electron energy -1673.02032388 Two-electron energy 681.23110997 Virial quotient -1.00863832 !RHF STATE 1.1 Dipole moment -0.74872978 0.50863367 -0.25843017 Dipole moment /Debye -1.90295662 1.29273316 -0.65682095 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.318182 -20.315967 -20.312669 -20.311691 -11.113396 -11.111659 -11.060155 -11.047698 -11.022649 -1.413075 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.407287 -1.170506 -1.139920 -1.009957 -0.966801 -0.892149 -0.787719 -0.747808 -0.649874 -0.631176 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.606072 -0.583581 -0.566061 -0.550900 -0.542769 -0.528938 -0.512856 -0.505057 -0.491088 -0.475820 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.451636 -0.424580 -0.375492 -0.366144 -0.353057 -0.346583 -0.336125 0.443765 0.473013 HOMO 37.1 -0.336125 = -9.1464eV LUMO 38.1 0.443765 = 12.0755eV LUMO-HOMO 0.779889 = 21.2219eV ********************************************************************************************************************************** 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 * 0.60 0.12 0.35 REAL TIME * 2.30 SEC DISK USED * 97.83 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 2.653672369 -3.663637847 0.960237677 2 H 1.00 1.387367886 -5.154796579 0.329816696 3 H 1.00 4.589582904 -4.171808939 0.489629145 4 H 1.00 2.496981141 -3.493211962 3.007978429 5 C 6.00 1.953143204 -1.189060388 -0.298594912 6 H 1.00 2.281995762 -1.279529800 -2.333340329 7 C 6.00 -0.831595175 -0.459883058 0.200252778 8 H 1.00 -1.189752915 -0.664539642 2.228273361 9 C 6.00 -1.545121031 2.125192467 -0.639229733 10 H 1.00 -1.637738539 2.455412387 -2.659262556 11 H 1.00 2.463545413 3.696541474 -0.726446914 12 C 6.00 -2.586203235 4.021208473 1.146045539 13 H 1.00 -1.494097563 4.085892863 2.898202051 14 H 1.00 -2.633723766 5.911440486 0.333521193 15 H 1.00 -4.526296983 3.529424861 1.694348366 16 O 8.00 3.586097595 0.666963751 0.748031501 17 O 8.00 3.939347823 2.657800363 -1.015423913 18 H 1.00 -5.563689456 -1.375140410 -1.830679084 19 O 8.00 -2.238055183 -2.356302327 -1.116499000 20 O 8.00 -4.814367150 -2.156424596 -0.368779286 Bond lengths in Bohr (Angstrom) 1-2 2.055361774 1-3 2.056078756 1-4 2.060786090 1-5 2.863378109 5-6 2.063132965 ( 1.087650607) ( 1.088030018) ( 1.090521032) ( 1.515234436) ( 1.091762944) 5- 7 2.921526388 5-16 2.684546982 7- 8 2.069547962 7- 9 2.810065035 7-19 2.703399904 ( 1.546005180) ( 1.420601079) ( 1.095157615) ( 1.487022372) ( 1.430577616) 9-10 2.048940167 9-12 2.804627720 11-17 1.827698978 12-13 2.065655178 12-14 2.058016296 ( 1.084252439) ( 1.484145069) ( 0.967176644) ( 1.093097642) ( 1.089055320) 12-15 2.075198994 16-17 2.682907218 18-20 1.819076666 19-20 2.690059336 ( 1.098148012) ( 1.419733353) ( 0.962613913) ( 1.423518091) Bond angles 1- 5- 6 110.89708392 1- 5- 7 111.95187081 1- 5-16 106.09793130 2- 1- 3 109.30370404 2-1-4 108.53790440 2-1-5 109.96298198 3-1-4 108.63075219 3-1-5 110.07942853 4- 1- 5 110.29029638 5- 7- 8 107.91460428 5- 7- 9 114.87398417 5- 7-19 103.74762946 5-16-17 109.68573445 6- 5- 7 109.34623584 6- 5-16 108.53397366 7- 5-16 109.91775084 7- 9-10 117.01775848 7- 9-12 121.73535028 7-19-20 108.10441299 8- 7- 9 109.86319104 8- 7-19 108.53552551 9- 7-19 111.57492615 9-12-13 111.39870050 9-12-14 112.22056277 9-12-15 110.79430717 10- 9-12 120.12133765 11-17-16 102.20953053 13-12-14 108.56238037 13-12-15 106.11580600 14-12-15 107.48098143 18-20-19 101.71475296 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 503.13524346 Eigenvalues of metric 1 0.166E-02 0.297E-02 0.379E-02 0.495E-02 0.826E-02 0.110E-01 0.127E-01 0.135E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 459.538 MB (compressed) written to integral file ( 43.4%) Node minimum: 63.177 MB, node maximum: 68.420 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 132498485. AND WROTE 16511787. INTEGRALS IN 48 RECORDS. CPU TIME: 2.38 SEC, REAL TIME: 3.07 SEC SORT2 READ 115760255. AND WROTE 135655156. INTEGRALS IN 1764 RECORDS. CPU TIME: 0.27 SEC, REAL TIME: 0.47 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 * 5.18 4.57 0.12 0.35 REAL TIME * 8.04 SEC DISK USED * 1.90 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> = 0.999840 < 5.1| 5.1> = 0.999829 < 6.1| 6.1> = 0.999829 < 7.1| 7.1> = 0.999829 < 8.1| 8.1> = 0.999829 < 9.1| 9.1> = 0.999829 <10.1|10.1> = 0.999654 <11.1|11.1> = 0.999672 <12.1|12.1> = 0.999636 <13.1|13.1> = 0.999614 <14.1|14.1> = 0.999823 <15.1|15.1> = 0.999776 <16.1|16.1> = 0.999715 <17.1|17.1> = 0.999613 <18.1|18.1> = 0.999512 <19.1|19.1> = 0.998040 <20.1|20.1> = 0.998251 <21.1|21.1> = 0.998501 <22.1|22.1> = 0.998041 <23.1|23.1> = 0.998204 <24.1|24.1> = 0.998372 <25.1|25.1> = 0.999554 <26.1|26.1> = 0.998784 <27.1|27.1> = 0.997712 <28.1|28.1> = 0.998169 <29.1|29.1> = 0.998522 <30.1|30.1> = 0.998515 <31.1|31.1> = 0.997605 <32.1|32.1> = 0.997214 <33.1|33.1> = 0.995967 <34.1|34.1> = 0.995920 <35.1|35.1> = 0.996211 <36.1|36.1> = 0.996349 <37.1|37.1> = 0.998411 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 -494.29723813 1369.485071 -0.73585 0.50370 -0.24296 0 start 2 0.000D+00 0.128D-01 -494.88984636 1357.348675 -0.62121 0.39471 -0.17449 1 diag,B 3 0.212D-01 0.293D-02 -494.94710337 1358.882156 -0.83344 0.54428 -0.26485 2 diag,B 4 0.648D-02 0.109D-02 -494.95863143 1358.281427 -0.91492 0.58173 -0.28466 3 diag,B 5 0.255D-02 0.412D-03 -494.96122305 1358.371714 -0.96900 0.60905 -0.30014 4 diag,B 6 0.118D-02 0.136D-03 -494.96154396 1358.426970 -0.98882 0.61812 -0.30435 5 diag,B 7 0.484D-03 0.315D-04 -494.96156201 1358.420585 -0.98957 0.61832 -0.30455 6 diag,B 8 0.952D-04 0.114D-04 -494.96156475 1358.428824 -0.98955 0.61857 -0.30409 7 orth 9 0.338D-04 0.453D-05 -494.96156515 1358.428915 -0.98919 0.61851 -0.30411 8 diag,B 10 0.110D-04 0.226D-05 -494.96156527 1358.428614 -0.98906 0.61859 -0.30400 9 diag,B 11 0.618D-05 0.108D-05 -494.96156529 1358.428656 -0.98905 0.61861 -0.30403 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -494.961565288724 Nuclear energy 503.13524346 One-electron energy -1677.31113684 Two-electron energy 679.21432810 Virial quotient -1.00036305 !RHF STATE 1.1 Dipole moment -0.98904730 0.61860768 -0.30402747 Dipole moment /Debye -2.51374284 1.57224091 -0.77271014 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.628400 -20.626310 -20.618929 -20.618400 -11.297871 -11.293351 -11.245588 -11.244235 -11.224061 -1.493934 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.486828 -1.245845 -1.221197 -1.063711 -1.015641 -0.939854 -0.834822 -0.797200 -0.741930 -0.722391 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.677100 -0.666191 -0.646894 -0.619482 -0.600853 -0.593208 -0.575363 -0.563426 -0.540399 -0.532553 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.517525 -0.499344 -0.486636 -0.476107 -0.456034 -0.443289 -0.372695 0.162932 0.190847 HOMO 37.1 -0.372695 = -10.1416eV LUMO 38.1 0.162932 = 4.4336eV LUMO-HOMO 0.535627 = 14.5752eV ********************************************************************************************************************************** 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 * 7.58 2.40 4.57 0.12 0.35 REAL TIME * 10.65 SEC DISK USED * 1.94 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 2.653672369 -3.663637847 0.960237677 2 H 1.00 1.387367886 -5.154796579 0.329816696 3 H 1.00 4.589582904 -4.171808939 0.489629145 4 H 1.00 2.496981141 -3.493211962 3.007978429 5 C 6.00 1.953143204 -1.189060388 -0.298594912 6 H 1.00 2.281995762 -1.279529800 -2.333340329 7 C 6.00 -0.831595175 -0.459883058 0.200252778 8 H 1.00 -1.189752915 -0.664539642 2.228273361 9 C 6.00 -1.545121031 2.125192467 -0.639229733 10 H 1.00 -1.637738539 2.455412387 -2.659262556 11 H 1.00 2.463545413 3.696541474 -0.726446914 12 C 6.00 -2.586203235 4.021208473 1.146045539 13 H 1.00 -1.494097563 4.085892863 2.898202051 14 H 1.00 -2.633723766 5.911440486 0.333521193 15 H 1.00 -4.526296983 3.529424861 1.694348366 16 O 8.00 3.586097595 0.666963751 0.748031501 17 O 8.00 3.939347823 2.657800363 -1.015423913 18 H 1.00 -5.563689456 -1.375140410 -1.830679084 19 O 8.00 -2.238055183 -2.356302327 -1.116499000 20 O 8.00 -4.814367150 -2.156424596 -0.368779286 Bond lengths in Bohr (Angstrom) 1-2 2.055361774 1-3 2.056078756 1-4 2.060786090 1-5 2.863378109 5-6 2.063132965 ( 1.087650607) ( 1.088030018) ( 1.090521032) ( 1.515234436) ( 1.091762944) 5- 7 2.921526388 5-16 2.684546982 7- 8 2.069547962 7- 9 2.810065035 7-19 2.703399904 ( 1.546005180) ( 1.420601079) ( 1.095157615) ( 1.487022372) ( 1.430577616) 9-10 2.048940167 9-12 2.804627720 11-17 1.827698978 12-13 2.065655178 12-14 2.058016296 ( 1.084252439) ( 1.484145069) ( 0.967176644) ( 1.093097642) ( 1.089055320) 12-15 2.075198994 16-17 2.682907218 18-20 1.819076666 19-20 2.690059336 ( 1.098148012) ( 1.419733353) ( 0.962613913) ( 1.423518091) Bond angles 1- 5- 6 110.89708392 1- 5- 7 111.95187081 1- 5-16 106.09793130 2- 1- 3 109.30370404 2-1-4 108.53790440 2-1-5 109.96298198 3-1-4 108.63075219 3-1-5 110.07942853 4- 1- 5 110.29029638 5- 7- 8 107.91460428 5- 7- 9 114.87398417 5- 7-19 103.74762946 5-16-17 109.68573445 6- 5- 7 109.34623584 6- 5-16 108.53397366 7- 5-16 109.91775084 7- 9-10 117.01775848 7- 9-12 121.73535028 7-19-20 108.10441299 8- 7- 9 109.86319104 8- 7-19 108.53552551 9- 7-19 111.57492615 9-12-13 111.39870050 9-12-14 112.22056277 9-12-15 110.79430717 10- 9-12 120.12133765 11-17-16 102.20953053 13-12-14 108.56238037 13-12-15 106.11580600 14-12-15 107.48098143 18-20-19 101.71475296 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 503.13524346 Eigenvalues of metric 1 0.356E-04 0.683E-04 0.123E-03 0.182E-03 0.216E-03 0.305E-03 0.371E-03 0.433E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 8822.456 MB (compressed) written to integral file ( 43.5%) Node minimum: 1202.717 MB, node maximum: 1326.186 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 2533509691. AND WROTE 287811830. INTEGRALS IN 830 RECORDS. CPU TIME: 40.79 SEC, REAL TIME: 53.92 SEC SORT2 READ 2013644540. AND WROTE 2330089245. INTEGRALS IN 33712 RECORDS. CPU TIME: 4.34 SEC, REAL TIME: 7.01 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 * 65.37 57.79 2.40 4.57 0.12 0.35 REAL TIME * 85.52 SEC DISK USED * 32.93 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> = 0.999960 <11.1|11.1> = 0.999959 <12.1|12.1> = 0.999949 <13.1|13.1> = 0.999950 <14.1|14.1> = 0.999942 <15.1|15.1> = 0.999945 <16.1|16.1> = 0.999944 <17.1|17.1> = 0.999942 <18.1|18.1> = 0.999944 <19.1|19.1> = 0.999895 <20.1|20.1> = 0.999901 <21.1|21.1> = 0.999894 <22.1|22.1> = 0.999891 <23.1|23.1> = 0.999901 <24.1|24.1> = 0.999892 <25.1|25.1> = 0.999890 <26.1|26.1> = 0.999893 <27.1|27.1> = 0.999927 <28.1|28.1> = 0.999910 <29.1|29.1> = 0.999904 <30.1|30.1> = 0.999896 <31.1|31.1> = 0.999897 <32.1|32.1> = 0.999877 <33.1|33.1> = 0.999832 <34.1|34.1> = 0.999816 <35.1|35.1> = 0.999835 <36.1|36.1> = 0.999842 <37.1|37.1> = 0.999874 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 -495.04358660 1358.435572 -0.98712 0.61672 -0.30277 0 start 2 0.000D+00 0.303D-02 -495.09594382 1358.924651 -0.95804 0.57657 -0.28611 1 diag,B 3 0.830D-02 0.490D-03 -495.09962759 1358.510126 -0.95238 0.57052 -0.28597 2 diag,B 4 0.242D-02 0.114D-03 -495.10006509 1358.439859 -0.95566 0.57257 -0.28608 3 diag,B 5 0.738D-03 0.342D-04 -495.10011033 1358.365957 -0.95643 0.57310 -0.28522 4 diag,B 6 0.194D-03 0.123D-04 -495.10011554 1358.368373 -0.95748 0.57403 -0.28490 5 diag,B 7 0.628D-04 0.485D-05 -495.10011638 1358.368739 -0.95733 0.57396 -0.28464 6 diag,B 8 0.242D-04 0.209D-05 -495.10011655 1358.368516 -0.95720 0.57398 -0.28448 7 orth 9 0.941D-05 0.714D-06 -495.10011657 1358.368816 -0.95704 0.57393 -0.28444 8 diag,B 10 0.394D-05 0.304D-06 -495.10011658 1358.368732 -0.95699 0.57393 -0.28443 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -495.100116576842 Nuclear energy 503.13524346 One-electron energy -1677.41972614 Two-electron energy 679.18436610 Virial quotient -1.00111371 !RHF STATE 1.1 Dipole moment -0.95698730 0.57392539 -0.28443050 Dipole moment /Debye -2.43225978 1.45867729 -0.72290287 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.631540 -20.629748 -20.622470 -20.621510 -11.298946 -11.294460 -11.242767 -11.238536 -11.219013 -1.495936 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.488554 -1.247902 -1.223250 -1.063762 -1.016831 -0.940619 -0.836350 -0.799268 -0.746586 -0.727125 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.681122 -0.670350 -0.650961 -0.623458 -0.604749 -0.597021 -0.576531 -0.565847 -0.543801 -0.535285 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.520708 -0.503272 -0.491750 -0.480876 -0.460283 -0.447364 -0.373854 0.043583 0.054440 HOMO 37.1 -0.373854 = -10.1731eV LUMO 38.1 0.043583 = 1.1859eV LUMO-HOMO 0.417436 = 11.3590eV ********************************************************************************************************************************** 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 * 107.08 41.71 57.79 2.40 4.57 0.12 0.35 REAL TIME * 129.71 SEC DISK USED * 33.09 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: 232.79 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 12.79 sec Construction of ABS: Pseudo-inverse stability 1.51E-10 Smallest eigenvalue of S 2.37E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.59E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 2.37E-05 (threshold= 2.37E-05, 0 functions deleted, 836 kept) Construction of CABS: Pseudo-inverse stability 5.67E-10 Smallest eigenvalue of S 1.98E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.98E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.98E-06 (threshold= 1.98E-06, 0 functions deleted, 836 kept) CPU time for basis constructions 1.37 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 1.90 sec TOTAL ALPHA BETA Singles Contributions MO -0.002878936 -0.001455539 -0.001423397 Singles Contributions CABS -0.021885841 -0.010965201 -0.010920641 Pure DF-RHF relaxation -0.021777272 CPU time for singles 5.05 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 246.31 sec CPU time for F12 matrices 156.11 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 1.47834566 -2.00262190 -497.12451575 -2.0244E+00 4.76E-01 7.69 1 1 1 0 0 2 1.47847924 -2.00277711 -497.12467096 -1.5521E-04 8.93E-05 39.09 0 0 0 1 1 3 1.47866508 -2.00298392 -497.12487777 -2.0681E-04 4.20E-07 78.10 0 0 0 2 2 4 1.47866699 -2.00298474 -497.12487858 -8.1628E-07 1.76E-09 122.95 0 0 0 3 3 - - Continuing with F12/conv. amplitude coupling turned on. 5 1.48174701 -2.01305059 -497.13494444 -1.0067E-02 4.58E-04 160.65 1 1 1 1 1 6 1.48174484 -2.01305063 -497.13494448 -3.8146E-08 1.36E-08 205.50 1 1 1 2 2 7 1.48174509 -2.01305070 -497.13494454 -6.7457E-08 2.97E-11 257.28 1 1 1 3 3 CPU time for iterative RMP2-F12 257.28 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.349397913 -0.304679979 -0.023321433 -0.021396502 RMP2-F12/3*C(FIX) -0.339331953 -0.297561357 -0.021782295 -0.019988301 RMP2-F12/3*C(DX) -0.344082017 -0.302166771 -0.021861508 -0.020053738 RMP2-F12/3*C(FIX,DX) -0.379590601 -0.336282724 -0.022490592 -0.020817286 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.660773847 -1.241497881 -0.216563426 -0.202712539 RMP2-F12/3C(FIX) -2.010171760 -1.546177860 -0.239884859 -0.224109041 RMP2-F12/3*C(FIX) -2.000105800 -1.539059238 -0.238345722 -0.222700840 RMP2-F12/3*C(DX) -2.004855864 -1.543664652 -0.238424935 -0.222766277 RMP2-F12/3*C(FIX,DX) -2.040364448 -1.577780605 -0.239054019 -0.223529824 Reference energy -495.100116576839 CABS relaxation correction to RHF -0.021777271963 New reference energy -495.121893848802 RMP2-F12 singles (MO) energy -0.002878935533 RMP2-F12 pair energy -2.010171759972 RMP2-F12 correlation energy -2.013050695505 RMP2-F12/3C(FIX) energy -497.134944544307 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.47375434 -1.65814717 -496.75826375 -1.65814717 -0.00534163 0.10D-04 0.19D-02 1 1 978.22 2 1.47829784 -1.66386320 -496.76397978 -0.00571602 -0.00000507 0.17D-06 0.22D-05 2 2 1031.76 3 1.47839223 -1.66392951 -496.76404608 -0.00006631 -0.00000002 0.48D-08 0.55D-08 3 3 1100.16 4 1.47839284 -1.66392930 -496.76404587 0.00000021 0.00000000 0.10D-09 0.22D-10 4 4 1165.00 Norm of t1 vector: 0.03551057 S-energy: -0.00240036 T1 diagnostic: 0.00022819 Norm of t2 vector: 0.69074731 P-energy: -1.66152894 Alpha-Beta: -1.24301229 Alpha-Alpha: -0.21625828 Beta-Beta: -0.20225836 Spin contamination 0.00000000 Reference energy -495.121893848801 RHF-RMP2 correlation energy -1.663929296182 !RHF-RMP2 energy -496.785823144983 (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 1.47064528 -1.63362996 -496.73374654 -1.63362996 -0.04552092 0.75D-02 0.80D-02 1 1 2337.86 2 1.50721621 -1.67399156 -496.77410813 -0.04036160 -0.00382400 0.33D-03 0.12D-02 2 2 3742.36 3 1.52275555 -1.68304276 -496.78315934 -0.00905121 -0.00040110 0.17D-03 0.80D-04 3 3 4696.13 4 1.52912497 -1.68598593 -496.78610251 -0.00294317 -0.00005438 0.20D-04 0.13D-04 4 4 6137.06 5 1.53089427 -1.68628456 -496.78640114 -0.00029864 -0.00001323 0.10D-04 0.17D-05 5 5 7738.81 6 1.53173523 -1.68637939 -496.78649597 -0.00009483 -0.00000272 0.19D-05 0.45D-06 6 6 9024.50 7 1.53214036 -1.68643316 -496.78654973 -0.00005376 -0.00000061 0.43D-06 0.11D-06 6 1 10924.46 8 1.53223969 -1.68643396 -496.78655053 -0.00000080 -0.00000017 0.12D-06 0.30D-07 6 3 13262.19 9 1.53231236 -1.68644846 -496.78656504 -0.00001450 -0.00000004 0.27D-07 0.82D-08 6 2 15544.22 10 1.53232614 -1.68644965 -496.78656622 -0.00000119 -0.00000001 0.71D-08 0.16D-08 6 4 17526.37 Norm of t1 vector: 0.14287151 S-energy: -0.00299114 T1 diagnostic: 0.01285524 D1 diagnostic: 0.04157678 Norm of t2 vector: 0.71548157 P-energy: -1.68345850 Alpha-Beta: -1.30717673 Alpha-Alpha: -0.19487561 Beta-Beta: -0.18140617 Spin contamination 0.00000000 RESULTS ======= Reference energy -495.100116576838 CABS relaxation correction to RHF -0.021777271963 New reference energy -495.121893848801 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.002991144151 RCCSD-F12a pair energy -2.021486815306 RCCSD-F12a correlation energy -2.024477959457 Triples (T) contribution -0.067585845602 Total correlation energy -2.092063805059 RHF-RCCSD-F12a energy -497.146371808258 RHF-RCCSD[T]-F12a energy -497.216637991074 RHF-RCCSD-T-F12a energy -497.212825289201 !RHF-RCCSD(T)-F12a energy -497.213957653860 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 (10 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 * 54307.72 54200.64 41.71 57.79 2.40 4.57 0.12 0.35 REAL TIME * 59292.11 SEC DISK USED * 143.64 GB SF USED * 108.18 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -497.21395765 -495.10011658 -494.96156529 -488.65397046 ********************************************************************************************************************************** Variable memory released