Primary working directories : /scratch/8115052 Secondary working directories : /scratch/8115052 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/23-hp/rs/r/avtz/f12/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/23-hp/rs/r/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 node120.steno.dcsc.ku.dk 7 Number of processes for MPI-2 version of Molpro: nprocs(total)= 8 nprocs(compute)= 7 nprocs(helper)= 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) Using customized tuning parameters: mindgm=20; mindgv=20; mindgc=8; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=sf geometry={angstrom H 0.0209670293 2.6627086102 0.6048814638 C -0.8001858706 1.9627198924 0.7471395705 H -0.7325704197 1.5372002173 1.7472050747 H -1.7356869193 2.5119068652 0.6648914759 C -0.7587516136 0.8738809138 -0.3082171043 H -0.7484615062 1.3145256287 -1.3118119725 C 0.4696074489 -0.0404374263 -0.2297289741 H 0.4101684402 -0.7843244386 -1.0231312449 C 1.7921053626 0.6997158002 -0.2864008871 H 1.922337173 1.2611874787 0.6403087269 H 1.7267459574 1.4354440252 -1.0907802975 C 2.9822954071 -0.2229142421 -0.5131979525 H 2.889743496 -0.7543102207 -1.4611854199 H 3.059996351 -0.9637615051 0.2818596803 H 3.911964509 0.3438692994 -0.5355173683 O -1.966756166 0.1584551236 -0.1319788011 O -2.07520595 -0.8410552843 -1.1354055568 H -1.7410090539 -1.6120217033 -0.65453062 O 0.457685491 -0.7826195303 1.0197185207 O -0.2924441662 -1.8448755041 0.9658386861 } 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= 1.03 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University College Cardiff Consultants Limited, 2008 Version 2012.1 linked 19 Dec 2012 23:57:02 ********************************************************************************************************************************** LABEL * Linux-2.6.32-696.10.3.el6.x86_64/node120.steno.dcsc.ku.dk(x86_64) 64 bit mpp version DATE: 16-Nov-17 TIME: 09:52:04 ********************************************************************************************************************************** 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 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 0.039621943 5.031790041 1.143060309 2 C 6.00 -1.512132150 3.709003069 1.411889170 3 H 1.00 -1.384357465 2.904887420 3.301739087 4 H 1.00 -3.279972927 4.746816043 1.256462797 5 C 6.00 -1.433832751 1.651395599 -0.582445916 6 H 1.00 -1.414387267 2.484093431 -2.478965364 7 C 6.00 0.887429468 -0.076415661 -0.434124846 8 H 1.00 0.775106020 -1.482158387 -1.933437849 9 C 6.00 3.386588334 1.322271232 -0.541219240 10 H 1.00 3.632690789 2.383298935 1.210008133 11 H 1.00 3.263076958 2.712596085 -2.061276032 12 C 6.00 5.635721562 -0.421246868 -0.969803581 13 H 1.00 5.460823797 -1.425439735 -2.761240271 14 H 1.00 5.782555067 -1.821245301 0.532637603 15 H 1.00 7.392541558 0.649818801 -1.011981165 16 O 8.00 -3.716630521 0.299436788 -0.249403789 17 O 8.00 -3.921570912 -1.589364149 -2.145605550 18 H 1.00 -3.290030304 -3.046279537 -1.236883616 19 O 8.00 0.864900232 -1.478936577 1.926988735 20 O 8.00 -0.552639383 -3.486309449 1.825170604 Bond lengths in Bohr (Angstrom) 1-2 2.056690325 2-3 2.057780614 2-4 2.055839036 2-5 2.866574914 5-6 2.071364242 ( 1.088353646) ( 1.088930602) ( 1.087903163) ( 1.516926112) ( 1.096118748) 5- 7 2.897514310 5-16 2.673925081 7- 8 2.058316946 7- 9 2.865936021 7-19 2.746348454 ( 1.533298536) ( 1.414980212) ( 1.089214417) ( 1.516588025) ( 1.453305010) 9-10 2.062315087 9-11 2.063693510 9-12 2.877870773 12-13 2.061125410 12-14 2.058855313 ( 1.091330142) ( 1.092059572) ( 1.522903623) ( 1.090700592) ( 1.089499309) 12-15 2.058003186 16-17 2.684241170 17-18 1.829541347 19-20 2.459538847 ( 1.089048382) ( 1.420439251) ( 0.968151584) ( 1.301531902) Bond angles 1-2-3 108.93657990 1-2-4 108.31477377 1-2-5 110.49416451 2-5-6 110.40750616 2- 5- 7 114.47491729 2- 5-16 104.65213030 3- 2- 4 108.66850646 3- 2- 5 110.90119732 4- 2- 5 109.46559849 5- 7- 8 109.04122457 5- 7- 9 113.93260093 5- 7-19 109.99650652 5-16-17 109.44935083 6- 5- 7 106.20446854 6- 5-16 108.98434092 7- 5-16 112.09009566 7- 9-10 108.86973585 7- 9-11 107.70576482 7- 9-12 113.04177496 7-19-20 112.70197902 8- 7- 9 110.71235939 8- 7-19 106.08221940 9- 7-19 106.76901828 9-12-13 110.99511245 9-12-14 111.04014264 9-12-15 110.78754238 10- 9-11 106.61829914 10- 9-12 110.17512179 11- 9-12 110.19626459 13-12-14 108.00012530 13-12-15 107.94991217 14-12-15 107.93679917 16-17-18 100.55136954 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 513.00246389 Eigenvalues of metric 1 0.199E+00 0.211E+00 0.233E+00 0.256E+00 0.291E+00 0.344E+00 0.351E+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 7.602 MB (compressed) written to integral file ( 69.8%) Node minimum: 1.049 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 1402268. AND WROTE 163030. INTEGRALS IN 1 RECORDS. CPU TIME: 0.04 SEC, REAL TIME: 0.08 SEC SORT2 READ 1134820. 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 * 0.53 0.39 REAL TIME * 2.15 SEC DISK USED * 33.74 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 -488.60764454 1383.158090 1.69538 1.33022 -0.63932 0 start 2 0.000D+00 0.781D-02 -488.69722909 1382.358640 1.04648 0.62720 -0.50335 1 diag,B 3 0.122D-01 0.270D-02 -488.71331707 1381.357800 0.93121 0.49165 -0.38233 2 diag,B 4 0.415D-02 0.133D-02 -488.72199798 1380.982492 0.83504 0.37886 -0.32845 3 diag,B 5 0.318D-02 0.841D-03 -488.72630397 1380.944372 0.82165 0.34052 -0.31077 4 diag,B 6 0.210D-02 0.567D-03 -488.72926396 1380.885212 0.81949 0.31391 -0.29368 5 diag,B 7 0.294D-02 0.140D-03 -488.72935619 1380.913455 0.81267 0.30594 -0.29563 6 fixocc 8 0.375D-03 0.685D-04 -488.72937179 1380.897548 0.81454 0.30599 -0.29216 7 diag,B 9 0.333D-03 0.291D-04 -488.72937480 1380.905107 0.81362 0.30551 -0.29337 8 diag,B 10 0.979D-04 0.105D-04 -488.72937580 1380.905237 0.81342 0.30536 -0.29345 9 orth 11 0.301D-04 0.938D-05 -488.72937730 1380.905223 0.81322 0.30524 -0.29349 9 diag,B 12 0.471D-04 0.858D-05 -488.72938148 1380.905319 0.81320 0.30519 -0.29322 9 diag,B 13 0.161D-03 0.662D-05 -488.72938514 1380.907384 0.81310 0.30521 -0.29316 9 diag,B 14 0.258D-03 0.279D-05 -488.72938552 1380.907515 0.81306 0.30527 -0.29307 9 diag,B 15 0.978D-04 0.951D-06 -488.72938553 1380.907497 0.81302 0.30526 -0.29304 9 diag,B 16 0.139D-04 0.422D-06 -488.72938553 1380.907489 0.81300 0.30526 -0.29303 9 diag,B 17 0.300D-05 0.177D-06 -488.72938553 1380.907473 0.81300 0.30526 -0.29303 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -488.729385533713 Nuclear energy 513.00246389 One-electron energy -1692.18558585 Two-electron energy 690.45373643 Virial quotient -1.00912767 !RHF STATE 1.1 Dipole moment 0.81299870 0.30526259 -0.29303047 Dipole moment /Debye 2.06630124 0.77584930 -0.74476038 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.356508 -20.347512 -20.314263 -20.308370 -11.118940 -11.116579 -11.069547 -11.054174 -11.050493 -1.470356 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.409541 -1.162357 -1.105011 -1.007633 -0.971866 -0.895996 -0.815936 -0.747767 -0.666390 -0.624978 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.622571 -0.594554 -0.568485 -0.564304 -0.533888 -0.526623 -0.517455 -0.495306 -0.492320 -0.471706 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.468750 -0.448400 -0.420335 -0.366960 -0.354935 -0.344705 -0.467073 0.463047 0.486541 HOMO 37.1 -0.467073 = -12.7097eV LUMO 38.1 0.463047 = 12.6001eV LUMO-HOMO 0.930120 = 25.3099eV ********************************************************************************************************************************** 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 * 0.70 0.18 0.39 REAL TIME * 2.61 SEC DISK USED * 98.14 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 0.039621943 5.031790041 1.143060309 2 C 6.00 -1.512132150 3.709003069 1.411889170 3 H 1.00 -1.384357465 2.904887420 3.301739087 4 H 1.00 -3.279972927 4.746816043 1.256462797 5 C 6.00 -1.433832751 1.651395599 -0.582445916 6 H 1.00 -1.414387267 2.484093431 -2.478965364 7 C 6.00 0.887429468 -0.076415661 -0.434124846 8 H 1.00 0.775106020 -1.482158387 -1.933437849 9 C 6.00 3.386588334 1.322271232 -0.541219240 10 H 1.00 3.632690789 2.383298935 1.210008133 11 H 1.00 3.263076958 2.712596085 -2.061276032 12 C 6.00 5.635721562 -0.421246868 -0.969803581 13 H 1.00 5.460823797 -1.425439735 -2.761240271 14 H 1.00 5.782555067 -1.821245301 0.532637603 15 H 1.00 7.392541558 0.649818801 -1.011981165 16 O 8.00 -3.716630521 0.299436788 -0.249403789 17 O 8.00 -3.921570912 -1.589364149 -2.145605550 18 H 1.00 -3.290030304 -3.046279537 -1.236883616 19 O 8.00 0.864900232 -1.478936577 1.926988735 20 O 8.00 -0.552639383 -3.486309449 1.825170604 Bond lengths in Bohr (Angstrom) 1-2 2.056690325 2-3 2.057780614 2-4 2.055839036 2-5 2.866574914 5-6 2.071364242 ( 1.088353646) ( 1.088930602) ( 1.087903163) ( 1.516926112) ( 1.096118748) 5- 7 2.897514310 5-16 2.673925081 7- 8 2.058316946 7- 9 2.865936021 7-19 2.746348454 ( 1.533298536) ( 1.414980212) ( 1.089214417) ( 1.516588025) ( 1.453305010) 9-10 2.062315087 9-11 2.063693510 9-12 2.877870773 12-13 2.061125410 12-14 2.058855313 ( 1.091330142) ( 1.092059572) ( 1.522903623) ( 1.090700592) ( 1.089499309) 12-15 2.058003186 16-17 2.684241170 17-18 1.829541347 19-20 2.459538847 ( 1.089048382) ( 1.420439251) ( 0.968151584) ( 1.301531902) Bond angles 1-2-3 108.93657990 1-2-4 108.31477377 1-2-5 110.49416451 2-5-6 110.40750616 2- 5- 7 114.47491729 2- 5-16 104.65213030 3- 2- 4 108.66850646 3- 2- 5 110.90119732 4- 2- 5 109.46559849 5- 7- 8 109.04122457 5- 7- 9 113.93260093 5- 7-19 109.99650652 5-16-17 109.44935083 6- 5- 7 106.20446854 6- 5-16 108.98434092 7- 5-16 112.09009566 7- 9-10 108.86973585 7- 9-11 107.70576482 7- 9-12 113.04177496 7-19-20 112.70197902 8- 7- 9 110.71235939 8- 7-19 106.08221940 9- 7-19 106.76901828 9-12-13 110.99511245 9-12-14 111.04014264 9-12-15 110.78754238 10- 9-11 106.61829914 10- 9-12 110.17512179 11- 9-12 110.19626459 13-12-14 108.00012530 13-12-15 107.94991217 14-12-15 107.93679917 16-17-18 100.55136954 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 513.00246389 Eigenvalues of metric 1 0.179E-02 0.279E-02 0.426E-02 0.539E-02 0.882E-02 0.995E-02 0.114E-01 0.126E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 471.597 MB (compressed) written to integral file ( 44.1%) Node minimum: 63.701 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 133484712. AND WROTE 16756805. INTEGRALS IN 49 RECORDS. CPU TIME: 2.65 SEC, REAL TIME: 3.40 SEC SORT2 READ 117787004. AND WROTE 135655156. INTEGRALS IN 1876 RECORDS. CPU TIME: 0.29 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 * 5.69 4.99 0.18 0.39 REAL TIME * 9.17 SEC DISK USED * 1.94 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> = 0.999538 <11.1|11.1> = 0.999670 <12.1|12.1> = 0.999646 <13.1|13.1> = 0.999506 <14.1|14.1> = 0.999727 <15.1|15.1> = 0.999798 <16.1|16.1> = 0.999724 <17.1|17.1> = 0.999694 <18.1|18.1> = 0.999200 <19.1|19.1> = 0.998461 <20.1|20.1> = 0.998360 <21.1|21.1> = 0.998455 <22.1|22.1> = 0.998226 <23.1|23.1> = 0.998127 <24.1|24.1> = 0.998281 <25.1|25.1> = 0.997376 <26.1|26.1> = 0.998743 <27.1|27.1> = 0.998146 <28.1|28.1> = 0.998574 <29.1|29.1> = 0.998622 <30.1|30.1> = 0.998793 <31.1|31.1> = 0.997799 <32.1|32.1> = 0.998404 <33.1|33.1> = 0.997284 <34.1|34.1> = 0.995839 <35.1|35.1> = 0.995984 <36.1|36.1> = 0.996480 <37.1|37.1> = 0.994882 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 -494.37930255 1387.991729 0.82543 0.33501 -0.35247 0 start 2 0.000D+00 0.126D-01 -494.93640656 1376.688056 0.73264 0.33782 -0.25569 1 diag,B 3 0.205D-01 0.277D-02 -494.98442681 1377.536382 0.95170 0.42175 -0.35280 2 diag,B 4 0.622D-02 0.973D-03 -494.99340793 1376.959518 0.99691 0.43560 -0.35864 3 diag,B 5 0.234D-02 0.378D-03 -494.99547394 1376.990519 1.04701 0.46383 -0.37845 4 diag,B 6 0.104D-02 0.141D-03 -494.99584048 1377.001026 1.06900 0.48234 -0.38453 5 diag,B 7 0.503D-03 0.438D-04 -494.99587713 1377.007343 1.07256 0.48697 -0.38855 6 diag,B 8 0.111D-03 0.208D-04 -494.99589226 1377.006058 1.07476 0.49149 -0.38914 7 orth 9 0.559D-04 0.130D-04 -494.99589914 1377.009884 1.07537 0.49345 -0.39051 8 diag,B 10 0.312D-04 0.755D-05 -494.99590297 1377.006913 1.07573 0.49480 -0.39127 9 diag,B 11 0.265D-04 0.397D-05 -494.99590409 1377.006285 1.07576 0.49512 -0.39156 9 diag,B 12 0.141D-04 0.267D-05 -494.99590457 1377.006004 1.07580 0.49513 -0.39159 9 diag,B 13 0.651D-05 0.241D-05 -494.99590509 1377.005656 1.07581 0.49517 -0.39159 9 diag,B 14 0.711D-05 0.225D-05 -494.99590619 1377.005449 1.07588 0.49520 -0.39161 9 diag,B 15 0.163D-04 0.192D-05 -494.99590810 1377.004798 1.07597 0.49533 -0.39172 9 diag,B 16 0.403D-04 0.115D-05 -494.99590877 1377.004226 1.07598 0.49535 -0.39184 9 diag,B 17 0.304D-04 0.539D-06 -494.99590884 1377.004117 1.07594 0.49531 -0.39189 9 diag,B 18 0.115D-04 0.222D-06 -494.99590885 1377.004030 1.07591 0.49528 -0.39191 9 orth 19 0.288D-05 0.885D-07 -494.99590885 1377.004045 1.07590 0.49526 -0.39190 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -494.995908849501 Nuclear energy 513.00246389 One-electron energy -1696.50039500 Two-electron energy 688.50202226 Virial quotient -1.00023733 !RHF STATE 1.1 Dipole moment 1.07589758 0.49526005 -0.39190331 Dipole moment /Debye 2.73447977 1.25874305 -0.99605360 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.666694 -20.656993 -20.619737 -20.617790 -11.304372 -11.298682 -11.249755 -11.234328 -11.233144 -1.560958 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.488688 -1.236789 -1.186119 -1.066577 -1.020062 -0.942899 -0.859242 -0.808611 -0.740751 -0.704974 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.697942 -0.679567 -0.649173 -0.632889 -0.616176 -0.587395 -0.579484 -0.549618 -0.538635 -0.533575 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.512586 -0.505270 -0.492386 -0.481825 -0.467381 -0.443605 -0.567016 0.171189 0.192171 HOMO 37.1 -0.567016 = -15.4293eV LUMO 38.1 0.171189 = 4.6583eV LUMO-HOMO 0.738205 = 20.0876eV ********************************************************************************************************************************** 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 * 10.19 4.50 4.99 0.18 0.39 REAL TIME * 14.07 SEC DISK USED * 1.99 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 0.039621943 5.031790041 1.143060309 2 C 6.00 -1.512132150 3.709003069 1.411889170 3 H 1.00 -1.384357465 2.904887420 3.301739087 4 H 1.00 -3.279972927 4.746816043 1.256462797 5 C 6.00 -1.433832751 1.651395599 -0.582445916 6 H 1.00 -1.414387267 2.484093431 -2.478965364 7 C 6.00 0.887429468 -0.076415661 -0.434124846 8 H 1.00 0.775106020 -1.482158387 -1.933437849 9 C 6.00 3.386588334 1.322271232 -0.541219240 10 H 1.00 3.632690789 2.383298935 1.210008133 11 H 1.00 3.263076958 2.712596085 -2.061276032 12 C 6.00 5.635721562 -0.421246868 -0.969803581 13 H 1.00 5.460823797 -1.425439735 -2.761240271 14 H 1.00 5.782555067 -1.821245301 0.532637603 15 H 1.00 7.392541558 0.649818801 -1.011981165 16 O 8.00 -3.716630521 0.299436788 -0.249403789 17 O 8.00 -3.921570912 -1.589364149 -2.145605550 18 H 1.00 -3.290030304 -3.046279537 -1.236883616 19 O 8.00 0.864900232 -1.478936577 1.926988735 20 O 8.00 -0.552639383 -3.486309449 1.825170604 Bond lengths in Bohr (Angstrom) 1-2 2.056690325 2-3 2.057780614 2-4 2.055839036 2-5 2.866574914 5-6 2.071364242 ( 1.088353646) ( 1.088930602) ( 1.087903163) ( 1.516926112) ( 1.096118748) 5- 7 2.897514310 5-16 2.673925081 7- 8 2.058316946 7- 9 2.865936021 7-19 2.746348454 ( 1.533298536) ( 1.414980212) ( 1.089214417) ( 1.516588025) ( 1.453305010) 9-10 2.062315087 9-11 2.063693510 9-12 2.877870773 12-13 2.061125410 12-14 2.058855313 ( 1.091330142) ( 1.092059572) ( 1.522903623) ( 1.090700592) ( 1.089499309) 12-15 2.058003186 16-17 2.684241170 17-18 1.829541347 19-20 2.459538847 ( 1.089048382) ( 1.420439251) ( 0.968151584) ( 1.301531902) Bond angles 1-2-3 108.93657990 1-2-4 108.31477377 1-2-5 110.49416451 2-5-6 110.40750616 2- 5- 7 114.47491729 2- 5-16 104.65213030 3- 2- 4 108.66850646 3- 2- 5 110.90119732 4- 2- 5 109.46559849 5- 7- 8 109.04122457 5- 7- 9 113.93260093 5- 7-19 109.99650652 5-16-17 109.44935083 6- 5- 7 106.20446854 6- 5-16 108.98434092 7- 5-16 112.09009566 7- 9-10 108.86973585 7- 9-11 107.70576482 7- 9-12 113.04177496 7-19-20 112.70197902 8- 7- 9 110.71235939 8- 7-19 106.08221940 9- 7-19 106.76901828 9-12-13 110.99511245 9-12-14 111.04014264 9-12-15 110.78754238 10- 9-11 106.61829914 10- 9-12 110.17512179 11- 9-12 110.19626459 13-12-14 108.00012530 13-12-15 107.94991217 14-12-15 107.93679917 16-17-18 100.55136954 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 513.00246389 Eigenvalues of metric 1 0.358E-04 0.705E-04 0.106E-03 0.202E-03 0.235E-03 0.253E-03 0.364E-03 0.385E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 8998.093 MB (compressed) written to integral file ( 44.4%) Node minimum: 733.217 MB, node maximum: 1542.455 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 2533700403. AND WROTE 292722286. INTEGRALS IN 843 RECORDS. CPU TIME: 42.86 SEC, REAL TIME: 68.76 SEC SORT2 READ 2041454493. AND WROTE 2330089245. INTEGRALS IN 40621 RECORDS. CPU TIME: 6.56 SEC, REAL TIME: 12.14 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 * 67.77 57.57 4.50 4.99 0.18 0.39 REAL TIME * 112.97 SEC DISK USED * 34.36 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> = 0.999949 <15.1|15.1> = 0.999946 <16.1|16.1> = 0.999948 <17.1|17.1> = 0.999948 <18.1|18.1> = 0.999929 <19.1|19.1> = 0.999907 <20.1|20.1> = 0.999894 <21.1|21.1> = 0.999892 <22.1|22.1> = 0.999893 <23.1|23.1> = 0.999896 <24.1|24.1> = 0.999898 <25.1|25.1> = 0.999913 <26.1|26.1> = 0.999898 <27.1|27.1> = 0.999918 <28.1|28.1> = 0.999898 <29.1|29.1> = 0.999905 <30.1|30.1> = 0.999897 <31.1|31.1> = 0.999895 <32.1|32.1> = 0.999887 <33.1|33.1> = 0.999864 <34.1|34.1> = 0.999852 <35.1|35.1> = 0.999832 <36.1|36.1> = 0.999837 <37.1|37.1> = 0.999825 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 -495.07760960 1377.007746 1.07650 0.49906 -0.39225 0 start 2 0.000D+00 0.300D-02 -495.12770868 1377.606521 1.05571 0.51656 -0.36305 1 diag,B 3 0.848D-02 0.475D-03 -495.13093109 1377.245287 1.06138 0.52415 -0.36477 2 diag,B 4 0.216D-02 0.105D-03 -495.13127731 1377.189105 1.07568 0.53754 -0.37016 3 diag,B 5 0.540D-03 0.310D-04 -495.13131315 1377.120594 1.08326 0.54434 -0.37074 4 diag,B 6 0.155D-03 0.105D-04 -495.13131683 1377.122971 1.08685 0.54681 -0.37179 5 diag,B 7 0.571D-04 0.408D-05 -495.13131738 1377.122171 1.08820 0.54807 -0.37138 6 diag,B 8 0.199D-04 0.188D-05 -495.13131755 1377.122454 1.08876 0.54853 -0.37137 7 orth 9 0.849D-05 0.829D-06 -495.13131761 1377.122662 1.08891 0.54869 -0.37128 8 diag,B 10 0.310D-05 0.601D-06 -495.13131772 1377.122570 1.08889 0.54870 -0.37129 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -495.131317723609 Nuclear energy 513.00246389 One-electron energy -1696.69506641 Two-electron energy 688.56128480 Virial quotient -1.00099812 !RHF STATE 1.1 Dipole moment 1.08889256 0.54870014 -0.37128526 Dipole moment /Debye 2.76750756 1.39456529 -0.94365120 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.667154 -20.659477 -20.623144 -20.619723 -11.303862 -11.298946 -11.245443 -11.227541 -11.227352 -1.558554 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.489868 -1.237917 -1.185559 -1.066123 -1.020263 -0.942910 -0.859434 -0.809916 -0.743744 -0.707642 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.700507 -0.681830 -0.652263 -0.636429 -0.618276 -0.589192 -0.581080 -0.552434 -0.540229 -0.536014 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.514592 -0.507120 -0.494669 -0.484827 -0.470606 -0.446942 -0.569290 0.044966 0.049018 HOMO 37.1 -0.569290 = -15.4912eV LUMO 38.1 0.044966 = 1.2236eV LUMO-HOMO 0.614256 = 16.7148eV ********************************************************************************************************************************** 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 * 114.65 46.89 57.57 4.50 4.99 0.18 0.39 REAL TIME * 189.06 SEC DISK USED * 34.51 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: 307.14 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 15.15 sec Construction of ABS: Pseudo-inverse stability 8.31E-11 Smallest eigenvalue of S 1.61E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.09E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.61E-05 (threshold= 1.61E-05, 0 functions deleted, 836 kept) Construction of CABS: Pseudo-inverse stability 5.47E-10 Smallest eigenvalue of S 1.91E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.91E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.91E-06 (threshold= 1.91E-06, 0 functions deleted, 836 kept) CPU time for basis constructions 1.48 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 2.66 sec TOTAL ALPHA BETA Singles Contributions MO -0.004421171 -0.002198908 -0.002222264 Singles Contributions CABS -0.022181113 -0.011105168 -0.011075945 Pure DF-RHF relaxation -0.021883792 CPU time for singles 5.44 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 276.93 sec CPU time for F12 matrices 225.35 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 1.47396984 -1.99242132 -497.14562283 -2.0143E+00 4.72E-01 19.93 1 1 1 0 0 2 1.47399855 -1.99196164 -497.14516316 4.5968E-04 1.45E-04 93.96 0 0 0 1 1 3 1.47433114 -1.99236923 -497.14557075 -4.0759E-04 1.25E-06 159.53 0 0 0 2 2 4 1.47433813 -1.99237191 -497.14557343 -2.6795E-06 7.42E-09 237.01 0 0 0 3 3 5 1.47433899 -1.99237193 -497.14557344 -1.5734E-08 8.15E-11 342.96 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.47746293 -2.00252073 -497.15572225 -1.0149E-02 4.57E-04 426.48 1 1 1 1 1 7 1.47746072 -2.00252198 -497.15572350 -1.2493E-06 1.81E-08 519.14 1 1 1 2 2 8 1.47746111 -2.00252179 -497.15572330 1.9672E-07 4.88E-11 620.83 1 1 1 3 3 CPU time for iterative RMP2-F12 620.83 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.347668556 -0.303169946 -0.023526325 -0.020972285 RMP2-F12/3*C(FIX) -0.337518695 -0.295978553 -0.021998355 -0.019541787 RMP2-F12/3*C(DX) -0.342200624 -0.300520873 -0.022084402 -0.019595349 RMP2-F12/3*C(FIX,DX) -0.377834664 -0.334638844 -0.022980933 -0.020214887 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.650432060 -1.234247068 -0.211225308 -0.204959685 RMP2-F12/3C(FIX) -1.998100616 -1.537417013 -0.234751633 -0.225931970 RMP2-F12/3*C(FIX) -1.987950755 -1.530225621 -0.233223662 -0.224501472 RMP2-F12/3*C(DX) -1.992632685 -1.534767940 -0.233309710 -0.224555035 RMP2-F12/3*C(FIX,DX) -2.028266724 -1.568885911 -0.234206241 -0.225174572 Reference energy -495.131317723606 CABS relaxation correction to RHF -0.021883791820 New reference energy -495.153201515427 RMP2-F12 singles (MO) energy -0.004421171295 RMP2-F12 pair energy -1.998100616247 RMP2-F12 correlation energy -2.002521787542 RMP2-F12/3C(FIX) energy -497.155723302969 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.46926139 -1.64926845 -496.78058617 -1.64926845 -0.00528199 0.18D-04 0.19D-02 1 1 1597.04 2 1.47376152 -1.65493096 -496.78624868 -0.00566251 -0.00000623 0.54D-06 0.24D-05 2 2 1717.09 3 1.47385742 -1.65499651 -496.78631424 -0.00006556 -0.00000004 0.24D-07 0.97D-08 3 3 1821.53 4 1.47385829 -1.65499621 -496.78631393 0.00000030 0.00000000 0.70D-09 0.11D-09 4 4 1912.39 Norm of t1 vector: 0.03754654 S-energy: -0.00365243 T1 diagnostic: 0.00044303 Norm of t2 vector: 0.68734893 P-energy: -1.65134378 Alpha-Beta: -1.23585117 Alpha-Alpha: -0.21105110 Beta-Beta: -0.20444151 Spin contamination 0.00000000 Reference energy -495.153201515425 RHF-RMP2 correlation energy -1.654996211246 !RHF-RMP2 energy -496.808197726672 (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 1.46951788 -1.62675082 -496.75806854 -1.62675082 -0.04787193 0.10D-01 0.80D-02 1 1 4244.99 2 1.50895701 -1.66819505 -496.79951277 -0.04144423 -0.00486181 0.80D-03 0.13D-02 2 2 7592.39 3 1.53114997 -1.67848427 -496.80980200 -0.01028922 -0.00092805 0.70D-03 0.96D-04 3 3 9542.98 4 1.54469191 -1.68264686 -496.81396459 -0.00416259 -0.00030280 0.22D-03 0.33D-04 4 4 12093.18 5 1.55616822 -1.68420916 -496.81552689 -0.00156230 -0.00009788 0.87D-04 0.73D-05 5 5 14716.38 6 1.56519876 -1.68501610 -496.81633383 -0.00080694 -0.00001552 0.86D-05 0.26D-05 6 6 17318.88 7 1.56854407 -1.68531295 -496.81663068 -0.00029685 -0.00000233 0.14D-05 0.39D-06 6 1 19403.28 8 1.56889634 -1.68531070 -496.81662843 0.00000225 -0.00000050 0.25D-06 0.99D-07 6 3 22277.59 9 1.56921904 -1.68535789 -496.81667561 -0.00004719 -0.00000011 0.86D-07 0.13D-07 6 2 24165.04 10 1.56924376 -1.68535679 -496.81667451 0.00000110 -0.00000004 0.36D-07 0.36D-08 6 4 26421.31 11 1.56925276 -1.68535376 -496.81667149 0.00000302 -0.00000002 0.23D-07 0.14D-08 6 5 27935.71 12 1.56926340 -1.68535140 -496.81666912 0.00000236 -0.00000001 0.15D-07 0.73D-09 6 6 30542.83 13 1.56927073 -1.68535011 -496.81666784 0.00000129 -0.00000001 0.89D-08 0.59D-09 6 1 32346.77 Norm of t1 vector: 0.23244863 S-energy: -0.00434188 T1 diagnostic: 0.02167345 D1 diagnostic: 0.13543042 Norm of t2 vector: 0.71780106 P-energy: -1.68100823 Alpha-Beta: -1.30382749 Alpha-Alpha: -0.18990095 Beta-Beta: -0.18727979 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 12 1 1 -0.06386425 17 1 1 0.12850804 27 1 1 0.06826643 Spin contamination 0.00000000 RESULTS ======= Reference energy -495.131317723605 CABS relaxation correction to RHF -0.021883791820 New reference energy -495.153201515425 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.004341882935 RCCSD-F12a pair energy -2.017269908492 RCCSD-F12a correlation energy -2.021611791426 Triples (T) contribution -0.068022117932 Total correlation energy -2.089633909358 RHF-RCCSD-F12a energy -497.174813306852 RHF-RCCSD[T]-F12a energy -497.246981253989 RHF-RCCSD-T-F12a energy -497.241854393367 !RHF-RCCSD(T)-F12a energy -497.242835424783 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 (13 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 * 67703.45 67588.80 46.89 57.57 4.50 4.99 0.18 0.39 REAL TIME * 75275.55 SEC DISK USED * 145.07 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 -497.24283542 -495.13131772 -494.99590885 -488.72938553 ********************************************************************************************************************************** Variable memory released