Primary working directories : /scratch/9118663 Secondary working directories : /scratch/9118663 Wavefunction directory : /groups/kemi/otkjaer/research/sar/c5t/oh/p-15/avtz/f12/ Main file repository : /groups/kemi/otkjaer/research/sar/c5t/oh/p-15/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 /software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/compiler/lib/intel64/libimf.a /software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/compiler/lib/intel64/libirc.a id : kiku Nodes nprocs node146.cluster 7 Number of processes for MPI-2 version of Molpro: nprocs(total)= 8 nprocs(compute)= 7 nprocs(helper)= 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) Using customized tuning parameters: mindgm=20; mindgv=24; mindgc=8; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=sf geometry={angstrom H -2.1299492033 -0.3241440698 1.7400043918 C -2.0580269164 -0.9296844155 0.8381067021 H -1.9091665591 -1.9667103117 1.1375968115 H -2.9982751383 -0.8662632448 0.2889737928 C -0.9007743346 -0.4777563585 -0.0390023028 C 0.4110670317 -0.4292646209 0.7596773867 H 0.5629461848 -1.4119497219 1.2090902261 H 0.2660783405 0.2743405443 1.5929098641 C 1.631170796 -0.0727765319 -0.0268510918 C 2.9809570906 -0.4568317605 0.4567427309 H 2.9975163052 -1.4977522631 0.7789030397 H 3.3014845259 0.1609884949 1.3085404518 H 3.7212999847 -0.3254055037 -0.3327682583 C -0.7820090435 -1.347012413 -1.2819836197 H -0.5093929718 -2.3595530437 -0.9866332091 H -0.008042935 -0.9708431256 -1.9485107175 H -1.7301950879 -1.3817058331 -1.8173011977 O -1.1827136209 0.8284556888 -0.6059256554 O -1.401225048 1.7792159421 0.4341681336 H -2.3495409865 1.9235557227 0.3615939926 O 1.6235303559 1.109702762 -0.7116414239 H 0.70926323 1.3535310629 -0.8972320474 } 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= 0.00 sec, 513 directives. Default parameters read. Elapsed time= 0.31 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University College Cardiff Consultants Limited, 2008 Version 2012.1 linked 21 Jun 2017 17:33:37 ********************************************************************************************************************************** LABEL * Linux-2.6.32-696.18.7.el6.x86_64/node146.cluster(x86_64) 64 bit mpp version DATE: 10-Mar-18 TIME: 12:56:06 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 2327000000 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 10 Library entry O P STO-3G selected for orbital group 10 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 -4.025020668 -0.612543519 3.288131768 2 C 6.00 -3.889107243 -1.756848934 1.583792136 3 H 1.00 -3.607801936 -3.716543869 2.149746422 4 H 1.00 -5.665918878 -1.637000290 0.546081328 5 C 6.00 -1.702216799 -0.902828675 -0.073703671 6 C 6.00 0.776804112 -0.811192571 1.435582209 7 H 1.00 1.063814116 -2.668198286 2.284849396 8 H 1.00 0.502815193 0.518428495 3.010163395 9 C 6.00 3.082466078 -0.137527714 -0.050741210 10 C 6.00 5.633192511 -0.863286915 0.863118674 11 H 1.00 5.664484891 -2.830341590 1.471913428 12 H 1.00 6.238901581 0.304224166 2.472783086 13 H 1.00 7.032237824 -0.614927284 -0.628840873 14 C 6.00 -1.477782925 -2.545484556 -2.422597946 15 H 1.00 -0.962613210 -4.458909045 -1.864466557 16 H 1.00 -0.015198944 -1.834627624 -3.682151620 17 H 1.00 -3.269594870 -2.611045619 -3.434201562 18 O 8.00 -2.235004835 1.565554364 -1.145033545 19 O 8.00 -2.647931589 3.362230859 0.820458867 20 H 1.00 -4.439988999 3.634993514 0.683313617 21 O 8.00 3.068027739 2.097034307 -1.344807395 22 H 1.00 1.340313260 2.557803019 -1.695522846 Bond lengths in Bohr (Angstrom) 1-2 2.057348032 2-3 2.059087460 2-4 2.061132457 2-5 2.873870694 5-6 2.903770948 ( 1.088701689) ( 1.089622155) ( 1.090704321) ( 1.520786873) ( 1.536609406) 5-14 2.875064038 5-18 2.743086878 6- 7 2.062062007 6- 8 2.079006498 6- 9 2.824722774 ( 1.521418364) ( 1.451579058) ( 1.091196218) ( 1.100162856) ( 1.494778914) 9-10 2.805008314 9-21 2.582263191 10-11 2.059348042 10-12 2.078697939 10-13 2.060328514 ( 1.484346471) ( 1.366474828) ( 1.089760049) ( 1.099999574) ( 1.090278893) 14-15 2.058665528 14-16 2.056926089 14-17 2.058696232 18-19 2.694757012 19-20 1.817877346 ( 1.089398878) ( 1.088478407) ( 1.089415126) ( 1.426003995) ( 0.961979260) 21-22 1.822170808 ( 0.964251263) Bond angles 1-2-3 108.10054623 1-2-4 109.13459268 1-2-5 111.27048166 2-5-6 111.05419907 2- 5-14 111.15008461 2- 5-18 110.17323383 3- 2- 4 108.14919617 3- 2- 5 109.71772823 4-2-5 110.38551576 5-6-7 107.72658221 5-6-8 107.53743814 5-6-9 115.52343271 5-14-15 109.21264508 5-14-16 110.99796775 5-14-17 110.59163592 5-18-19 110.17332181 6- 5-14 112.08803567 6- 5-18 109.90243935 6- 9-10 120.60486595 6- 9-21 117.74273828 7- 6- 8 106.40142297 7- 6- 9 108.53439632 8- 6- 9 110.70543771 9-10-11 110.93277438 9-10-12 111.83509203 9-10-13 110.51014623 9-21-22 108.69771695 10- 9-21 113.09461513 11-10-12 107.64599408 11-10-13 108.59617483 12-10-13 107.16805175 14- 5-18 102.13471274 15-14-16 108.01634772 15-14-17 108.74906793 16-14-17 109.20711853 18-19-20 101.30725163 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 174 NUMBER OF SYMMETRY AOS: 174 NUMBER OF CONTRACTIONS: 58 ( 58A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 49 ( 49A ) NUCLEAR REPULSION ENERGY 512.16697510 Eigenvalues of metric 1 0.202E+00 0.212E+00 0.223E+00 0.224E+00 0.297E+00 0.307E+00 0.341E+00 0.353E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 9.175 MB (compressed) written to integral file ( 71.0%) Node minimum: 1.311 MB, node maximum: 1.311 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 209230. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 209230 RECORD LENGTH: 524288 Memory used in sort: 0.77 MW SORT1 READ 1600822. AND WROTE 192332. INTEGRALS IN 1 RECORDS. CPU TIME: 0.07 SEC, REAL TIME: 0.16 SEC SORT2 READ 1322692. AND WROTE 1464616. INTEGRALS IN 35 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.02 SEC Node minimum: 208498. Node maximum: 209965. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.27 500 610 700 900 950 970 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 * 0.52 0.41 REAL TIME * 1.67 SEC DISK USED * 34.48 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 -453.35946573 1356.644069 -1.64093 -1.11228 0.74300 0 start 2 0.000D+00 0.800D-02 -453.44649837 1351.354606 -1.20357 -0.61886 0.41110 1 diag,B 3 0.124D-01 0.223D-02 -453.45635105 1349.864918 -1.05820 -0.57381 0.34270 2 diag,B 4 0.427D-02 0.643D-03 -453.45760504 1349.680315 -1.01967 -0.59418 0.34007 3 diag,B 5 0.145D-02 0.232D-03 -453.45789904 1349.708937 -1.01410 -0.61584 0.34640 4 diag,B 6 0.613D-03 0.107D-03 -453.45798577 1349.711370 -1.01309 -0.62440 0.34907 5 diag,B 7 0.410D-03 0.328D-04 -453.45799345 1349.711764 -1.01316 -0.62567 0.35002 6 fixocc 8 0.128D-03 0.938D-05 -453.45799394 1349.713528 -1.01317 -0.62593 0.35028 7 diag,B 9 0.360D-04 0.189D-05 -453.45799395 1349.713656 -1.01318 -0.62589 0.35026 8 diag,B 10 0.480D-05 0.686D-06 -453.45799396 1349.713640 -1.01318 -0.62589 0.35027 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -453.457993955394 Nuclear energy 512.16697510 One-electron energy -1640.48178881 Two-electron energy 674.85681976 Virial quotient -1.00829772 !RHF STATE 1.1 Dipole moment -1.01317840 -0.62589234 0.35027482 Dipole moment /Debye -2.57507396 -1.59075544 0.89025147 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.317567 -20.316113 -20.247018 -11.116741 -11.051926 -11.049595 -11.046122 -11.030466 -11.023931 -1.411874 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.289393 -1.163451 -1.025552 -0.965130 -0.916220 -0.902929 -0.737676 -0.701476 -0.628516 -0.617054 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.613919 -0.584632 -0.553594 -0.541276 -0.528013 -0.519009 -0.500019 -0.495352 -0.482219 -0.480286 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.455936 -0.436959 -0.409197 -0.389621 -0.368081 -0.342008 -0.250400 0.447951 0.527653 HOMO 37.1 -0.250400 = -6.8137eV LUMO 38.1 0.447951 = 12.1894eV LUMO-HOMO 0.698351 = 19.0031eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.27 500 610 700 900 950 970 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 0.76 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL RHF INT CPU TIMES * 0.65 0.13 0.41 REAL TIME * 2.27 SEC DISK USED * 136.27 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 10 Library entry O P cc-pVDZ selected for orbital group 10 Library entry O D cc-pVDZ selected for orbital group 10 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 -4.025020668 -0.612543519 3.288131768 2 C 6.00 -3.889107243 -1.756848934 1.583792136 3 H 1.00 -3.607801936 -3.716543869 2.149746422 4 H 1.00 -5.665918878 -1.637000290 0.546081328 5 C 6.00 -1.702216799 -0.902828675 -0.073703671 6 C 6.00 0.776804112 -0.811192571 1.435582209 7 H 1.00 1.063814116 -2.668198286 2.284849396 8 H 1.00 0.502815193 0.518428495 3.010163395 9 C 6.00 3.082466078 -0.137527714 -0.050741210 10 C 6.00 5.633192511 -0.863286915 0.863118674 11 H 1.00 5.664484891 -2.830341590 1.471913428 12 H 1.00 6.238901581 0.304224166 2.472783086 13 H 1.00 7.032237824 -0.614927284 -0.628840873 14 C 6.00 -1.477782925 -2.545484556 -2.422597946 15 H 1.00 -0.962613210 -4.458909045 -1.864466557 16 H 1.00 -0.015198944 -1.834627624 -3.682151620 17 H 1.00 -3.269594870 -2.611045619 -3.434201562 18 O 8.00 -2.235004835 1.565554364 -1.145033545 19 O 8.00 -2.647931589 3.362230859 0.820458867 20 H 1.00 -4.439988999 3.634993514 0.683313617 21 O 8.00 3.068027739 2.097034307 -1.344807395 22 H 1.00 1.340313260 2.557803019 -1.695522846 Bond lengths in Bohr (Angstrom) 1-2 2.057348032 2-3 2.059087460 2-4 2.061132457 2-5 2.873870694 5-6 2.903770948 ( 1.088701689) ( 1.089622155) ( 1.090704321) ( 1.520786873) ( 1.536609406) 5-14 2.875064038 5-18 2.743086878 6- 7 2.062062007 6- 8 2.079006498 6- 9 2.824722774 ( 1.521418364) ( 1.451579058) ( 1.091196218) ( 1.100162856) ( 1.494778914) 9-10 2.805008314 9-21 2.582263191 10-11 2.059348042 10-12 2.078697939 10-13 2.060328514 ( 1.484346471) ( 1.366474828) ( 1.089760049) ( 1.099999574) ( 1.090278893) 14-15 2.058665528 14-16 2.056926089 14-17 2.058696232 18-19 2.694757012 19-20 1.817877346 ( 1.089398878) ( 1.088478407) ( 1.089415126) ( 1.426003995) ( 0.961979260) 21-22 1.822170808 ( 0.964251263) Bond angles 1-2-3 108.10054623 1-2-4 109.13459268 1-2-5 111.27048166 2-5-6 111.05419907 2- 5-14 111.15008461 2- 5-18 110.17323383 3- 2- 4 108.14919617 3- 2- 5 109.71772823 4-2-5 110.38551576 5-6-7 107.72658221 5-6-8 107.53743814 5-6-9 115.52343271 5-14-15 109.21264508 5-14-16 110.99796775 5-14-17 110.59163592 5-18-19 110.17332181 6- 5-14 112.08803567 6- 5-18 109.90243935 6- 9-10 120.60486595 6- 9-21 117.74273828 7- 6- 8 106.40142297 7- 6- 9 108.53439632 8- 6- 9 110.70543771 9-10-11 110.93277438 9-10-12 111.83509203 9-10-13 110.51014623 9-21-22 108.69771695 10- 9-21 113.09461513 11-10-12 107.64599408 11-10-13 108.59617483 12-10-13 107.16805175 14- 5-18 102.13471274 15-14-16 108.01634772 15-14-17 108.74906793 16-14-17 109.20711853 18-19-20 101.30725163 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 334 NUMBER OF SYMMETRY AOS: 325 NUMBER OF CONTRACTIONS: 191 ( 191A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 49 ( 49A ) NUCLEAR REPULSION ENERGY 512.16697510 Eigenvalues of metric 1 0.167E-02 0.270E-02 0.306E-02 0.432E-02 0.502E-02 0.712E-02 0.915E-02 0.126E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 584.057 MB (compressed) written to integral file ( 44.3%) Node minimum: 81.527 MB, node maximum: 86.508 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 24016230. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15991171 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 164567004. AND WROTE 21036691. INTEGRALS IN 61 RECORDS. CPU TIME: 2.71 SEC, REAL TIME: 3.54 SEC SORT2 READ 146246413. AND WROTE 168113616. INTEGRALS IN 2177 RECORDS. CPU TIME: 0.30 SEC, REAL TIME: 0.54 SEC Node minimum: 24008373. Node maximum: 24024090. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.52 500 610 700 900 950 970 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 0.84 700 1000 520 2100 1001 GEOM BASIS MCVARS RHF BASIS PROGRAMS * TOTAL INT RHF INT CPU TIMES * 5.94 5.29 0.13 0.41 REAL TIME * 8.92 SEC DISK USED * 2.41 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: 191 Previous basis size: 58 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> = 0.999839 < 2.1| 2.1> = 0.999840 < 3.1| 3.1> = 0.999840 < 4.1| 4.1> = 0.999829 < 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> = 0.999828 <10.1|10.1> = 0.999671 <11.1|11.1> = 0.999769 <12.1|12.1> = 0.999660 <13.1|13.1> = 0.999805 <14.1|14.1> = 0.999820 <15.1|15.1> = 0.999871 <16.1|16.1> = 0.999829 <17.1|17.1> = 0.999380 <18.1|18.1> = 0.999120 <19.1|19.1> = 0.998336 <20.1|20.1> = 0.998677 <21.1|21.1> = 0.999038 <22.1|22.1> = 0.999031 <23.1|23.1> = 0.998922 <24.1|24.1> = 0.998934 <25.1|25.1> = 0.999514 <26.1|26.1> = 0.999263 <27.1|27.1> = 0.998679 <28.1|28.1> = 0.998793 <29.1|29.1> = 0.998315 <30.1|30.1> = 0.998995 <31.1|31.1> = 0.998497 <32.1|32.1> = 0.997738 <33.1|33.1> = 0.996546 <34.1|34.1> = 0.996994 <35.1|35.1> = 0.996284 <36.1|36.1> = 0.996834 <37.1|37.1> = 0.997998 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 -458.64881119 1355.291775 -0.96936 -0.67615 0.37762 0 start 2 0.000D+00 0.116D-01 -459.18820475 1345.355865 -0.81196 -0.52861 0.29181 1 diag,B 3 0.198D-01 0.272D-02 -459.24117719 1346.619981 -1.05204 -0.74136 0.42852 2 diag,B 4 0.621D-02 0.998D-03 -459.25077027 1345.971165 -1.11305 -0.70328 0.44098 3 diag,B 5 0.231D-02 0.375D-03 -459.25285477 1346.037681 -1.16161 -0.73554 0.45916 4 diag,B 6 0.105D-02 0.125D-03 -459.25311737 1346.083467 -1.17625 -0.73780 0.46385 5 diag,B 7 0.414D-03 0.360D-04 -459.25313685 1346.078856 -1.17777 -0.73863 0.46374 6 diag,B 8 0.999D-04 0.131D-04 -459.25314050 1346.083726 -1.17735 -0.73905 0.46353 7 orth 9 0.430D-04 0.420D-05 -459.25314092 1346.085504 -1.17706 -0.73904 0.46351 8 diag,B 10 0.119D-04 0.170D-05 -459.25314101 1346.084638 -1.17689 -0.73906 0.46348 9 diag,B 11 0.477D-05 0.796D-06 -459.25314102 1346.084679 -1.17688 -0.73900 0.46343 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -459.253141022947 Nuclear energy 512.16697510 One-electron energy -1644.46245562 Two-electron energy 673.04233950 Virial quotient -1.00039776 !RHF STATE 1.1 Dipole moment -1.17687756 -0.73899710 0.46343492 Dipole moment /Debye -2.99112846 -1.87822024 1.17785693 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.630159 -20.629838 -20.546512 -11.301770 -11.250846 -11.233000 -11.228876 -11.228482 -11.214415 -1.494427 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.363595 -1.240771 -1.077794 -1.012882 -0.953171 -0.945225 -0.793048 -0.770308 -0.724047 -0.685557 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.667435 -0.635511 -0.620026 -0.598606 -0.566540 -0.561782 -0.554695 -0.540545 -0.535396 -0.527722 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.518907 -0.506823 -0.490568 -0.482997 -0.468073 -0.435300 -0.306496 0.166263 0.183572 HOMO 37.1 -0.306496 = -8.3402eV LUMO 38.1 0.166263 = 4.5242eV LUMO-HOMO 0.472758 = 12.8644eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.52 500 610 700 900 950 970 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 1.90 700 1000 520 2100 1001 2101 GEOM BASIS MCVARS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT CPU TIMES * 8.84 2.90 5.29 0.13 0.41 REAL TIME * 12.04 SEC DISK USED * 2.46 GB SF USED * 0.15 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 10 Library entry O P cc-pVDZ-F12 selected for orbital group 10 Library entry O D cc-pVDZ-F12 selected for orbital group 10 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 -4.025020668 -0.612543519 3.288131768 2 C 6.00 -3.889107243 -1.756848934 1.583792136 3 H 1.00 -3.607801936 -3.716543869 2.149746422 4 H 1.00 -5.665918878 -1.637000290 0.546081328 5 C 6.00 -1.702216799 -0.902828675 -0.073703671 6 C 6.00 0.776804112 -0.811192571 1.435582209 7 H 1.00 1.063814116 -2.668198286 2.284849396 8 H 1.00 0.502815193 0.518428495 3.010163395 9 C 6.00 3.082466078 -0.137527714 -0.050741210 10 C 6.00 5.633192511 -0.863286915 0.863118674 11 H 1.00 5.664484891 -2.830341590 1.471913428 12 H 1.00 6.238901581 0.304224166 2.472783086 13 H 1.00 7.032237824 -0.614927284 -0.628840873 14 C 6.00 -1.477782925 -2.545484556 -2.422597946 15 H 1.00 -0.962613210 -4.458909045 -1.864466557 16 H 1.00 -0.015198944 -1.834627624 -3.682151620 17 H 1.00 -3.269594870 -2.611045619 -3.434201562 18 O 8.00 -2.235004835 1.565554364 -1.145033545 19 O 8.00 -2.647931589 3.362230859 0.820458867 20 H 1.00 -4.439988999 3.634993514 0.683313617 21 O 8.00 3.068027739 2.097034307 -1.344807395 22 H 1.00 1.340313260 2.557803019 -1.695522846 Bond lengths in Bohr (Angstrom) 1-2 2.057348032 2-3 2.059087460 2-4 2.061132457 2-5 2.873870694 5-6 2.903770948 ( 1.088701689) ( 1.089622155) ( 1.090704321) ( 1.520786873) ( 1.536609406) 5-14 2.875064038 5-18 2.743086878 6- 7 2.062062007 6- 8 2.079006498 6- 9 2.824722774 ( 1.521418364) ( 1.451579058) ( 1.091196218) ( 1.100162856) ( 1.494778914) 9-10 2.805008314 9-21 2.582263191 10-11 2.059348042 10-12 2.078697939 10-13 2.060328514 ( 1.484346471) ( 1.366474828) ( 1.089760049) ( 1.099999574) ( 1.090278893) 14-15 2.058665528 14-16 2.056926089 14-17 2.058696232 18-19 2.694757012 19-20 1.817877346 ( 1.089398878) ( 1.088478407) ( 1.089415126) ( 1.426003995) ( 0.961979260) 21-22 1.822170808 ( 0.964251263) Bond angles 1-2-3 108.10054623 1-2-4 109.13459268 1-2-5 111.27048166 2-5-6 111.05419907 2- 5-14 111.15008461 2- 5-18 110.17323383 3- 2- 4 108.14919617 3- 2- 5 109.71772823 4-2-5 110.38551576 5-6-7 107.72658221 5-6-8 107.53743814 5-6-9 115.52343271 5-14-15 109.21264508 5-14-16 110.99796775 5-14-17 110.59163592 5-18-19 110.17332181 6- 5-14 112.08803567 6- 5-18 109.90243935 6- 9-10 120.60486595 6- 9-21 117.74273828 7- 6- 8 106.40142297 7- 6- 9 108.53439632 8- 6- 9 110.70543771 9-10-11 110.93277438 9-10-12 111.83509203 9-10-13 110.51014623 9-21-22 108.69771695 10- 9-21 113.09461513 11-10-12 107.64599408 11-10-13 108.59617483 12-10-13 107.16805175 14- 5-18 102.13471274 15-14-16 108.01634772 15-14-17 108.74906793 16-14-17 109.20711853 18-19-20 101.30725163 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 512 NUMBER OF SYMMETRY AOS: 494 NUMBER OF CONTRACTIONS: 387 ( 387A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 49 ( 49A ) NUCLEAR REPULSION ENERGY 512.16697510 Eigenvalues of metric 1 0.289E-04 0.548E-04 0.849E-04 0.116E-03 0.149E-03 0.187E-03 0.216E-03 0.279E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 10791.420 MB (compressed) written to integral file ( 44.4%) Node minimum: 1513.882 MB, node maximum: 1571.815 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 402627225. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 13 SEGMENT LENGTH: 31995432 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 3041472681. AND WROTE 352613320. INTEGRALS IN 1016 RECORDS. CPU TIME: 43.61 SEC, REAL TIME: 62.56 SEC SORT2 READ 2462943018. AND WROTE 2818390581. INTEGRALS IN 41972 RECORDS. CPU TIME: 5.08 SEC, REAL TIME: 8.53 SEC Node minimum: 402595050. Node maximum: 402659403. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.67 500 610 700 900 950 970 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 2.41 700 1000 520 2100 1001 2101 1002 GEOM BASIS MCVARS RHF BASIS RHF BASIS PROGRAMS * TOTAL INT RHF INT RHF INT CPU TIMES * 72.05 63.20 2.90 5.29 0.13 0.41 REAL TIME * 98.83 SEC DISK USED * 40.34 GB SF USED * 0.15 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: 387 Previous basis size: 191 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> = 0.999999 < 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> = 0.999962 <11.1|11.1> = 0.999951 <12.1|12.1> = 0.999955 <13.1|13.1> = 0.999948 <14.1|14.1> = 0.999938 <15.1|15.1> = 0.999956 <16.1|16.1> = 0.999951 <17.1|17.1> = 0.999926 <18.1|18.1> = 0.999916 <19.1|19.1> = 0.999908 <20.1|20.1> = 0.999912 <21.1|21.1> = 0.999916 <22.1|22.1> = 0.999918 <23.1|23.1> = 0.999903 <24.1|24.1> = 0.999912 <25.1|25.1> = 0.999910 <26.1|26.1> = 0.999914 <27.1|27.1> = 0.999896 <28.1|28.1> = 0.999922 <29.1|29.1> = 0.999895 <30.1|30.1> = 0.999913 <31.1|31.1> = 0.999917 <32.1|32.1> = 0.999876 <33.1|33.1> = 0.999858 <34.1|34.1> = 0.999853 <35.1|35.1> = 0.999857 <36.1|36.1> = 0.999852 <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 -459.32806893 1346.082676 -1.17442 -0.73995 0.46285 0 start 2 0.000D+00 0.279D-02 -459.37471291 1346.436357 -1.14722 -0.72108 0.46302 1 diag,B 3 0.945D-02 0.439D-03 -459.37785792 1346.054613 -1.14838 -0.74942 0.47120 2 diag,B 4 0.237D-02 0.101D-03 -459.37823324 1346.020163 -1.15149 -0.77994 0.48116 3 diag,B 5 0.644D-03 0.322D-04 -459.37827623 1345.955221 -1.15369 -0.79274 0.48315 4 diag,B 6 0.167D-03 0.123D-04 -459.37828181 1345.958422 -1.15446 -0.79823 0.48527 5 diag,B 7 0.673D-04 0.440D-05 -459.37828258 1345.960535 -1.15480 -0.80000 0.48517 6 diag,B 8 0.292D-04 0.185D-05 -459.37828272 1345.960323 -1.15479 -0.80048 0.48528 7 orth 9 0.109D-04 0.644D-06 -459.37828274 1345.960628 -1.15475 -0.80067 0.48523 8 diag,B 10 0.398D-05 0.297D-06 -459.37828274 1345.960645 -1.15472 -0.80072 0.48522 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -459.378282744271 Nuclear energy 512.16697510 One-electron energy -1644.52558048 Two-electron energy 672.98032264 Virial quotient -1.00102414 !RHF STATE 1.1 Dipole moment -1.15472452 -0.80072162 0.48521810 Dipole moment /Debye -2.93482475 -2.03509806 1.23322061 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.631912 -20.631579 -20.552151 -11.303658 -11.256458 -11.227523 -11.227049 -11.222692 -11.209847 -1.495638 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.369746 -1.242328 -1.078877 -1.014791 -0.953479 -0.946796 -0.795904 -0.775255 -0.728621 -0.690037 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.670383 -0.638750 -0.624449 -0.602992 -0.569981 -0.564668 -0.557756 -0.543345 -0.539849 -0.531497 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.521788 -0.511296 -0.495516 -0.487515 -0.472252 -0.439612 -0.312964 0.041175 0.052264 HOMO 37.1 -0.312964 = -8.5162eV LUMO 38.1 0.041175 = 1.1204eV LUMO-HOMO 0.354139 = 9.6366eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.67 500 610 700 900 950 970 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 6.65 700 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 * 118.92 46.87 63.20 2.90 5.29 0.13 0.41 REAL TIME * 149.06 SEC DISK USED * 40.51 GB SF USED * 0.60 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: 929 Basis set CC-PVDZ-F12/OPTRI generated. Number of basis functions: 880 Basis set AUG-CC-PVDZ/MP2FIT generated. Number of basis functions: 947 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: 350 ( 350 ) Memory could be reduced to 1997.74 Mwords without degradation in triples Number of N-1 electron functions: 55 Number of N-2 electron functions: 1485 Number of singly external CSFs: 19305 Number of doubly external CSFs: 137918781 Total number of CSFs: 137938086 Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Integral transformation finished. Total CPU: 257.16 sec, npass= 1 Memory used: 942.60 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= 6.72D-17, Step= 1.63D-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: 387 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 880 DF-basis CC-PVDZ/JKFIT loaded. Number of functions: 929 Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 THRSW= 1.00D-05 THROV= 1.00D-12 THRF12= 1.00D-08 CPU time for one-electron matrices 13.00 sec Construction of ABS: Pseudo-inverse stability 1.76E-10 Smallest eigenvalue of S 1.75E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.16E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.75E-05 (threshold= 1.75E-05, 0 functions deleted, 880 kept) Construction of CABS: Pseudo-inverse stability 7.97E-10 Smallest eigenvalue of S 1.57E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.57E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.57E-06 (threshold= 1.57E-06, 0 functions deleted, 880 kept) CPU time for basis constructions 1.46 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 1.96 sec TOTAL ALPHA BETA Singles Contributions MO -0.002559348 -0.001289960 -0.001269388 Singles Contributions CABS -0.020713456 -0.010291374 -0.010422082 Pure DF-RHF relaxation -0.020611012 CPU time for singles 5.19 sec AO(A)-basis ORBITAL loaded. Number of functions: 387 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 880 DF-basis AUG-CC-PVDZ/MP2FIT loaded. Number of functions: 947 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 254.09 sec CPU time for F12 matrices 201.13 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 1.47455665 -1.93551751 -461.33441127 -1.9561E+00 4.73E-01 10.35 1 1 1 0 0 2 1.47444109 -1.93532890 -461.33422266 1.8861E-04 1.18E-04 58.01 0 0 0 1 1 3 1.47468557 -1.93560523 -461.33449899 -2.7633E-04 6.66E-07 115.15 0 0 0 2 2 4 1.47468817 -1.93560655 -461.33450031 -1.3156E-06 3.46E-09 180.63 0 0 0 3 3 - - Continuing with F12/conv. amplitude coupling turned on. 5 1.47786593 -1.94577224 -461.34466599 -1.0167E-02 4.54E-04 236.05 1 1 1 1 1 6 1.47786445 -1.94577224 -461.34466599 1.0141E-11 1.77E-08 301.79 1 1 1 2 2 7 1.47786469 -1.94577230 -461.34466606 -6.4252E-08 4.18E-11 369.11 1 1 1 3 3 CPU time for iterative RMP2-F12 369.11 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.330853547 -0.289653429 -0.021570663 -0.019629456 RMP2-F12/3*C(FIX) -0.320687796 -0.282312589 -0.020103405 -0.018271802 RMP2-F12/3*C(DX) -0.324254160 -0.285793673 -0.020150986 -0.018309500 RMP2-F12/3*C(FIX,DX) -0.354095636 -0.314851971 -0.020500091 -0.018743574 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.612359406 -1.209344393 -0.206819751 -0.196195262 RMP2-F12/3C(FIX) -1.943212953 -1.498997821 -0.228390414 -0.215824718 RMP2-F12/3*C(FIX) -1.933047201 -1.491656981 -0.226923156 -0.214467064 RMP2-F12/3*C(DX) -1.936613565 -1.495138066 -0.226970737 -0.214504762 RMP2-F12/3*C(FIX,DX) -1.966455042 -1.524196363 -0.227319842 -0.214938836 Reference energy -459.378282744272 CABS relaxation correction to RHF -0.020611011582 New reference energy -459.398893755854 RMP2-F12 singles (MO) energy -0.002559348108 RMP2-F12 pair energy -1.943212952688 RMP2-F12 correlation energy -1.945772300796 RMP2-F12/3C(FIX) energy -461.344666056649 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.46974452 -1.60948895 -460.98777169 -1.60948895 -0.00533423 0.14D-04 0.19D-02 1 1 1169.84 2 1.47431905 -1.61520418 -460.99348692 -0.00571523 -0.00000537 0.31D-06 0.22D-05 2 2 1219.48 3 1.47441314 -1.61526892 -460.99355166 -0.00006474 -0.00000002 0.83D-08 0.72D-08 3 3 1287.39 4 1.47441391 -1.61526874 -460.99355148 0.00000018 0.00000000 0.16D-09 0.44D-10 4 4 1358.13 Norm of t1 vector: 0.03333469 S-energy: -0.00211800 T1 diagnostic: 0.00033243 Norm of t2 vector: 0.68796999 P-energy: -1.61315074 Alpha-Beta: -1.21085473 Alpha-Alpha: -0.20653833 Beta-Beta: -0.19575767 Spin contamination 0.00000000 Reference energy -459.398893755852 RHF-RMP2 correlation energy -1.615268737691 !RHF-RMP2 energy -461.014162493543 (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 1.47249768 -1.59536902 -460.97365177 -1.59536902 -0.04381012 0.74D-02 0.80D-02 1 1 2985.72 2 1.50895425 -1.63490734 -461.01319009 -0.03953832 -0.00353933 0.35D-03 0.11D-02 2 2 4341.44 3 1.52383304 -1.64355360 -461.02183634 -0.00864625 -0.00037594 0.17D-03 0.71D-04 3 3 5914.00 4 1.52997605 -1.64631941 -461.02460216 -0.00276582 -0.00005099 0.25D-04 0.10D-04 4 4 7367.60 5 1.53175593 -1.64657410 -461.02485684 -0.00025468 -0.00001148 0.89D-05 0.13D-05 5 5 8925.59 6 1.53268534 -1.64669084 -461.02497358 -0.00011674 -0.00000203 0.14D-05 0.33D-06 6 6 10483.73 7 1.53300899 -1.64672205 -461.02500480 -0.00003122 -0.00000038 0.24D-06 0.69D-07 6 2 12055.94 8 1.53312582 -1.64674260 -461.02502535 -0.00002055 -0.00000007 0.51D-07 0.13D-07 6 1 13654.71 9 1.53315773 -1.64674700 -461.02502975 -0.00000440 -0.00000002 0.15D-07 0.29D-08 6 3 15377.61 10 1.53315393 -1.64674327 -461.02502602 0.00000373 0.00000000 0.38D-08 0.77D-09 6 5 16920.77 11 1.53316025 -1.64674285 -461.02502560 0.00000042 0.00000000 0.80D-09 0.17D-09 6 4 18141.85 Norm of t1 vector: 0.14336054 S-energy: -0.00259056 T1 diagnostic: 0.01303717 D1 diagnostic: 0.05106934 Norm of t2 vector: 0.71596649 P-energy: -1.64415230 Alpha-Beta: -1.27890116 Alpha-Alpha: -0.18776382 Beta-Beta: -0.17748733 Spin contamination 0.00000000 RESULTS ======= Reference energy -459.378282744270 CABS relaxation correction to RHF -0.020611011582 New reference energy -459.398893755852 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.002590555100 RCCSD-F12a pair energy -1.964104283998 RCCSD-F12a correlation energy -1.966694839098 Triples (T) contribution -0.065491516756 Total correlation energy -2.032186355854 RHF-RCCSD-F12a energy -461.365588594949 RHF-RCCSD[T]-F12a energy -461.433638015055 RHF-RCCSD-T-F12a energy -461.430076191623 !RHF-RCCSD(T)-F12a energy -461.431080111706 Program statistics: Available memory in ccsd: 2326993348 Min. memory needed in ccsd: 377725343 Max. memory used in ccsd: 556504952 Max. memory used in cckext: 454017338 (11 integral passes) Max. memory used in cckint: 942598958 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 18.69 500 610 700 900 950 970 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 8.46 700 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 * 48852.59 48733.67 46.87 63.20 2.90 5.29 0.13 0.41 REAL TIME * 54843.85 SEC DISK USED * 163.34 GB SF USED * 121.35 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -461.43108011 -459.37828274 -459.25314102 -453.45799396 ********************************************************************************************************************************** Variable memory released