Primary working directories : /scratch/8221114 Secondary working directories : /scratch/8221114 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/methyl/24-hp/r/avtz/f12/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/methyl/24-hp/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 node232.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=20; mindgc=8; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=sf geometry={angstrom H 0.7056268972 -1.7256133561 -1.5377699213 C 1.488145933 -1.5919061473 -0.7909777305 H 1.512977495 -2.4730735469 -0.1501910703 H 2.4406380282 -1.5148120445 -1.3127043889 C 1.2521497634 -0.3459001501 0.0536746683 C -0.088106427 -0.4039204378 0.8039621964 H -0.1689752771 0.4882682696 1.4234880306 H -0.0736249576 -1.2581855694 1.4822718136 C -1.3057132401 -0.4814350643 -0.1156037277 H -1.0225756292 -0.2160334663 -1.134094468 C -2.0438136782 -1.7987855947 -0.0762914608 H -2.3892283009 -2.0165057474 0.9344832211 H -1.3660889921 -2.5946881188 -0.3825322289 H -2.8995581582 -1.7941408081 -0.7490720477 C 2.3948821284 -0.1335212882 1.037022933 H 2.4377517877 -0.9580991777 1.7493424828 H 2.2601202286 0.7956914881 1.5862715579 H 3.3428699694 -0.0860810524 0.5025815497 O 1.2240606197 0.6977182214 -0.9276690101 O 1.0425001056 1.958888358 -0.2981260701 H 0.076854344 2.0550203785 -0.3225471985 O -2.2971026555 0.5288078406 0.2683953191 O -1.8819629843 1.7396450138 0.0584925501 } 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= 0.13 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/node232.cluster(x86_64) 64 bit mpp version DATE: 27-Nov-17 TIME: 14:58:37 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 2860000000 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 1.333441587 -3.260936652 -2.905964004 2 C 6.00 2.812188257 -3.008266645 -1.494731287 3 H 1.00 2.859113109 -4.673431707 -0.283819990 4 H 1.00 4.612137459 -2.862579905 -2.480651787 5 C 6.00 2.366220128 -0.653656553 0.101430423 6 C 6.00 -0.166497017 -0.763299006 1.519268371 7 H 1.00 -0.319316997 0.922693308 2.690002529 8 H 1.00 -0.139131006 -2.377626149 2.801087780 9 C 6.00 -2.467440430 -0.909780422 -0.218459385 10 H 1.00 -1.932387888 -0.408244087 -2.143127952 11 C 6.00 -3.862248115 -3.399212143 -0.144169967 12 H 1.00 -4.514987154 -3.810643605 1.765917362 13 H 1.00 -2.581534066 -4.903249941 -0.722881149 14 H 1.00 -5.479370821 -3.390434769 -1.415541023 15 C 6.00 4.525671340 -0.252318667 1.959689335 16 H 1.00 4.606683255 -1.810545053 3.305778203 17 H 1.00 4.271008256 1.503638998 2.997618814 18 H 1.00 6.317108735 -0.162669614 0.949741488 19 O 8.00 2.313139339 1.318496355 -1.753040370 20 O 8.00 1.970039692 3.701762519 -0.563376625 21 H 1.00 0.145233662 3.883425710 -0.609525870 22 O 8.00 -4.340894915 0.999301995 0.507193648 23 O 8.00 -3.556394630 3.287452642 0.110534900 Bond lengths in Bohr (Angstrom) 1-2 2.059638714 2-3 2.059437494 2-4 2.057445258 2-5 2.879376402 5-6 2.904641468 ( 1.089913866) ( 1.089807385) ( 1.088753139) ( 1.523700368) ( 1.537070065) 5-15 2.877051932 5-19 2.707631176 6- 7 2.058286302 6- 8 2.061519347 6- 9 2.887125759 ( 1.522470311) ( 1.432816709) ( 1.089198200) ( 1.090909054) ( 1.527801151) 9-10 2.059652643 9-11 2.854518820 9-22 2.771461655 11-12 2.060043132 11-13 2.058461757 ( 1.089921237) ( 1.510546302) ( 1.466594343) ( 1.090127875) ( 1.089291047) 11-14 2.057072495 15-16 2.060725027 15-17 2.055611396 15-18 2.058465338 19-20 2.685698196 ( 1.088555882) ( 1.090488718) ( 1.087782701) ( 1.089292943) ( 1.421210275) 20-21 1.834406801 22-23 2.451206283 ( 0.970726271) ( 1.297122500) Bond angles 1-2-3 108.66559447 1-2-4 107.96627796 1-2-5 111.65058769 2-5-6 112.01035398 2- 5-15 110.84648827 2- 5-19 102.64955819 3- 2- 4 108.60719683 3- 2- 5 109.80257410 4-2-5 110.07403140 5-6-7 108.14739090 5-6-8 108.75332728 5-6-9 113.76808795 5-15-16 110.23850855 5-15-17 110.62809789 5-15-18 110.02272101 5-19-20 110.21018825 6- 5-15 110.14874766 6- 5-19 110.16480925 6- 9-10 110.06301058 6- 9-11 114.70875027 6- 9-22 110.25461321 7- 6- 8 106.78359096 7- 6- 9 108.94957916 8- 6- 9 110.18752140 9-11-12 110.67907067 9-11-13 109.01903612 9-11-14 111.36579776 9-22-23 112.60022668 10- 9-11 111.32248141 10- 9-22 104.62789783 11- 9-22 105.28471013 12-11-13 108.17283628 12-11-14 108.95475330 13-11-14 108.57021727 15- 5-19 110.82306185 16-15-17 108.72188317 16-15-18 108.61484923 17-15-18 108.56288283 19-20-21 101.76028320 NUCLEAR CHARGE: 81 NUMBER OF PRIMITIVE AOS: 189 NUMBER OF SYMMETRY AOS: 189 NUMBER OF CONTRACTIONS: 63 ( 63A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 53 ( 53A ) NUCLEAR REPULSION ENERGY 614.31366370 Eigenvalues of metric 1 0.200E+00 0.209E+00 0.223E+00 0.228E+00 0.273E+00 0.304E+00 0.347E+00 0.351E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 11.534 MB (compressed) written to integral file ( 65.0%) Node minimum: 1.049 MB, node maximum: 2.097 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 291312. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 291312 RECORD LENGTH: 524288 Memory used in sort: 0.85 MW SORT1 READ 2211310. AND WROTE 250841. INTEGRALS IN 1 RECORDS. CPU TIME: 0.08 SEC, REAL TIME: 0.11 SEC SORT2 READ 1771791. AND WROTE 2033136. INTEGRALS IN 35 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.01 SEC Node minimum: 289584. Node maximum: 291312. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 8.06 500 610 700 900 950 970 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 0.44 REAL TIME * 1.03 SEC DISK USED * 35.95 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: 41+ 40- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.62E-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: 41 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 -527.19026177 1612.827898 -0.46251 -2.47514 0.66596 0 start 2 0.000D+00 0.734D-02 -527.28163104 1610.625638 -0.08351 -1.48313 0.32406 1 diag,B 3 0.115D-01 0.241D-02 -527.29530105 1609.677356 -0.10437 -1.26743 0.29211 2 diag,B 4 0.371D-02 0.114D-02 -527.30283630 1609.282877 -0.10283 -1.09546 0.26616 3 diag,B 5 0.283D-02 0.747D-03 -527.30689623 1609.235282 -0.11717 -1.04567 0.26553 4 diag,B 6 0.197D-02 0.538D-03 -527.31050335 1609.164667 -0.13644 -1.00842 0.26258 5 diag,B 7 0.348D-02 0.126D-03 -527.31056082 1609.192979 -0.12594 -1.00149 0.25865 6 fixocc 8 0.280D-03 0.660D-04 -527.31058067 1609.182419 -0.12893 -1.00201 0.25996 7 diag,B 9 0.354D-03 0.229D-04 -527.31058313 1609.188303 -0.12752 -1.00182 0.26006 8 diag,B 10 0.984D-04 0.977D-05 -527.31058413 1609.187287 -0.12768 -1.00177 0.26013 9 orth 11 0.393D-04 0.804D-05 -527.31058536 1609.187846 -0.12749 -1.00157 0.26010 9 diag,B 12 0.390D-04 0.725D-05 -527.31058924 1609.188068 -0.12772 -1.00136 0.26035 9 diag,B 13 0.149D-03 0.500D-05 -527.31059202 1609.188971 -0.12786 -1.00136 0.26073 9 diag,B 14 0.207D-03 0.194D-05 -527.31059226 1609.189233 -0.12785 -1.00140 0.26086 9 diag,B 15 0.701D-04 0.612D-06 -527.31059227 1609.189314 -0.12785 -1.00139 0.26088 9 diag,B 16 0.103D-04 0.187D-06 -527.31059227 1609.189303 -0.12785 -1.00138 0.26087 9 diag,B 17 0.929D-06 0.875D-07 -527.31059227 1609.189297 -0.12785 -1.00138 0.26087 0 orth Final alpha occupancy: 41 Final beta occupancy: 40 !RHF STATE 1.1 Energy -527.310592266028 Nuclear energy 614.31366370 One-electron energy -1946.21890466 Two-electron energy 804.59464870 Virial quotient -1.00900465 !RHF STATE 1.1 Dipole moment -0.12785494 -1.00138324 0.26086948 Dipole moment /Debye -0.32495356 -2.54509563 0.66302065 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.357858 -20.350732 -20.299827 -20.293555 -11.121250 -11.114485 -11.062754 -11.062149 -11.050726 -11.042257 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.472638 -1.397995 -1.155318 -1.106849 -1.020757 -0.968404 -0.921430 -0.910849 -0.787895 -0.724480 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.644232 -0.628436 -0.615442 -0.603151 -0.581307 -0.570629 -0.542370 -0.535220 -0.525300 -0.519978 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.501365 -0.486267 -0.481882 -0.478607 -0.451613 -0.429797 -0.415577 -0.366562 -0.349702 -0.331252 41.1 42.1 43.1 -0.467813 0.467534 0.475423 HOMO 41.1 -0.467813 = -12.7298eV LUMO 42.1 0.467534 = 12.7223eV LUMO-HOMO 0.935347 = 25.4521eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 8.06 500 610 700 900 950 970 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 0.79 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL RHF INT CPU TIMES * 0.71 0.18 0.44 REAL TIME * 1.56 SEC DISK USED * 102.36 MB SF USED * 0.02 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 1.333441587 -3.260936652 -2.905964004 2 C 6.00 2.812188257 -3.008266645 -1.494731287 3 H 1.00 2.859113109 -4.673431707 -0.283819990 4 H 1.00 4.612137459 -2.862579905 -2.480651787 5 C 6.00 2.366220128 -0.653656553 0.101430423 6 C 6.00 -0.166497017 -0.763299006 1.519268371 7 H 1.00 -0.319316997 0.922693308 2.690002529 8 H 1.00 -0.139131006 -2.377626149 2.801087780 9 C 6.00 -2.467440430 -0.909780422 -0.218459385 10 H 1.00 -1.932387888 -0.408244087 -2.143127952 11 C 6.00 -3.862248115 -3.399212143 -0.144169967 12 H 1.00 -4.514987154 -3.810643605 1.765917362 13 H 1.00 -2.581534066 -4.903249941 -0.722881149 14 H 1.00 -5.479370821 -3.390434769 -1.415541023 15 C 6.00 4.525671340 -0.252318667 1.959689335 16 H 1.00 4.606683255 -1.810545053 3.305778203 17 H 1.00 4.271008256 1.503638998 2.997618814 18 H 1.00 6.317108735 -0.162669614 0.949741488 19 O 8.00 2.313139339 1.318496355 -1.753040370 20 O 8.00 1.970039692 3.701762519 -0.563376625 21 H 1.00 0.145233662 3.883425710 -0.609525870 22 O 8.00 -4.340894915 0.999301995 0.507193648 23 O 8.00 -3.556394630 3.287452642 0.110534900 Bond lengths in Bohr (Angstrom) 1-2 2.059638714 2-3 2.059437494 2-4 2.057445258 2-5 2.879376402 5-6 2.904641468 ( 1.089913866) ( 1.089807385) ( 1.088753139) ( 1.523700368) ( 1.537070065) 5-15 2.877051932 5-19 2.707631176 6- 7 2.058286302 6- 8 2.061519347 6- 9 2.887125759 ( 1.522470311) ( 1.432816709) ( 1.089198200) ( 1.090909054) ( 1.527801151) 9-10 2.059652643 9-11 2.854518820 9-22 2.771461655 11-12 2.060043132 11-13 2.058461757 ( 1.089921237) ( 1.510546302) ( 1.466594343) ( 1.090127875) ( 1.089291047) 11-14 2.057072495 15-16 2.060725027 15-17 2.055611396 15-18 2.058465338 19-20 2.685698196 ( 1.088555882) ( 1.090488718) ( 1.087782701) ( 1.089292943) ( 1.421210275) 20-21 1.834406801 22-23 2.451206283 ( 0.970726271) ( 1.297122500) Bond angles 1-2-3 108.66559447 1-2-4 107.96627796 1-2-5 111.65058769 2-5-6 112.01035398 2- 5-15 110.84648827 2- 5-19 102.64955819 3- 2- 4 108.60719683 3- 2- 5 109.80257410 4-2-5 110.07403140 5-6-7 108.14739090 5-6-8 108.75332728 5-6-9 113.76808795 5-15-16 110.23850855 5-15-17 110.62809789 5-15-18 110.02272101 5-19-20 110.21018825 6- 5-15 110.14874766 6- 5-19 110.16480925 6- 9-10 110.06301058 6- 9-11 114.70875027 6- 9-22 110.25461321 7- 6- 8 106.78359096 7- 6- 9 108.94957916 8- 6- 9 110.18752140 9-11-12 110.67907067 9-11-13 109.01903612 9-11-14 111.36579776 9-22-23 112.60022668 10- 9-11 111.32248141 10- 9-22 104.62789783 11- 9-22 105.28471013 12-11-13 108.17283628 12-11-14 108.95475330 13-11-14 108.57021727 15- 5-19 110.82306185 16-15-17 108.72188317 16-15-18 108.61484923 17-15-18 108.56288283 19-20-21 101.76028320 NUCLEAR CHARGE: 81 NUMBER OF PRIMITIVE AOS: 361 NUMBER OF SYMMETRY AOS: 351 NUMBER OF CONTRACTIONS: 205 ( 205A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 53 ( 53A ) NUCLEAR REPULSION ENERGY 614.31366370 Eigenvalues of metric 1 0.184E-02 0.256E-02 0.334E-02 0.388E-02 0.619E-02 0.684E-02 0.975E-02 0.115E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 747.635 MB (compressed) written to integral file ( 43.3%) Node minimum: 71.041 MB, node maximum: 126.616 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 31847452. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15991171 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 215741610. AND WROTE 27484790. INTEGRALS IN 79 RECORDS. CPU TIME: 3.42 SEC, REAL TIME: 5.46 SEC SORT2 READ 190897646. AND WROTE 222932170. INTEGRALS IN 3122 RECORDS. CPU TIME: 0.44 SEC, REAL TIME: 0.88 SEC Node minimum: 31838404. Node maximum: 31856503. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.49 500 610 700 900 950 970 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 0.88 700 1000 520 2100 1001 GEOM BASIS MCVARS RHF BASIS PROGRAMS * TOTAL INT RHF INT CPU TIMES * 7.48 6.77 0.18 0.44 REAL TIME * 11.50 SEC DISK USED * 3.15 GB SF USED * 0.02 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: 41+ 40- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.62E-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: 205 Previous basis size: 63 Previous occupation: 41 Previous closed-shells: 40 Previous core-orbitals: 10 Present occupation: 41 Present closed-shells: 40 Present core-orbitals: 10 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> = 0.999829 <11.1|11.1> = 0.999534 <12.1|12.1> = 0.999679 <13.1|13.1> = 0.999699 <14.1|14.1> = 0.999524 <15.1|15.1> = 0.999747 <16.1|16.1> = 0.999730 <17.1|17.1> = 0.999844 <18.1|18.1> = 0.999855 <19.1|19.1> = 0.999455 <20.1|20.1> = 0.999273 <21.1|21.1> = 0.998348 <22.1|22.1> = 0.998999 <23.1|23.1> = 0.998380 <24.1|24.1> = 0.998192 <25.1|25.1> = 0.998011 <26.1|26.1> = 0.998744 <27.1|27.1> = 0.998298 <28.1|28.1> = 0.998848 <29.1|29.1> = 0.998580 <30.1|30.1> = 0.999443 <31.1|31.1> = 0.998597 <32.1|32.1> = 0.997887 <33.1|33.1> = 0.998010 <34.1|34.1> = 0.998558 <35.1|35.1> = 0.998346 <36.1|36.1> = 0.998064 <37.1|37.1> = 0.997618 <38.1|38.1> = 0.996128 <39.1|39.1> = 0.995968 <40.1|40.1> = 0.996508 <41.1|41.1> = 0.994871 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 -533.38346502 1616.299262 -0.06566 -1.03979 0.27834 0 start 2 0.000D+00 0.115D-01 -533.97134689 1604.822113 -0.04962 -0.92770 0.22627 1 diag,B 3 0.190D-01 0.252D-02 -534.02189446 1605.458651 -0.10366 -1.18376 0.29412 2 diag,B 4 0.578D-02 0.877D-03 -534.03117508 1604.879057 -0.11218 -1.22310 0.29706 3 diag,B 5 0.214D-02 0.345D-03 -534.03339080 1604.875656 -0.11151 -1.28815 0.30896 4 diag,B 6 0.953D-03 0.134D-03 -534.03382548 1604.890385 -0.11013 -1.32103 0.31464 5 diag,B 7 0.469D-03 0.468D-04 -534.03387548 1604.892911 -0.10613 -1.32736 0.31524 6 diag,B 8 0.111D-03 0.221D-04 -534.03389946 1604.893698 -0.10460 -1.33340 0.31626 7 orth 9 0.649D-04 0.142D-04 -534.03390976 1604.897725 -0.10325 -1.33558 0.31655 8 diag,B 10 0.363D-04 0.819D-05 -534.03391495 1604.893751 -0.10264 -1.33719 0.31671 9 diag,B 11 0.324D-04 0.348D-05 -534.03391573 1604.892832 -0.10258 -1.33773 0.31668 9 diag,B 12 0.149D-04 0.111D-05 -534.03391579 1604.892655 -0.10266 -1.33783 0.31670 9 diag,B 13 0.394D-05 0.433D-06 -534.03391579 1604.892494 -0.10269 -1.33792 0.31669 0 orth Final alpha occupancy: 41 Final beta occupancy: 40 !RHF STATE 1.1 Energy -534.033915792262 Nuclear energy 614.31366370 One-electron energy -1950.79382662 Two-electron energy 802.44624713 Virial quotient -1.00026526 !RHF STATE 1.1 Dipole moment -0.10268823 -1.33791883 0.31669296 Dipole moment /Debye -0.26099035 -3.40042774 0.80490049 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.670435 -20.657271 -20.612722 -20.608683 -11.307522 -11.299279 -11.244369 -11.241615 -11.234433 -11.223477 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.564167 -1.479609 -1.229291 -1.187207 -1.079528 -1.024849 -0.962147 -0.950396 -0.842834 -0.782938 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.720745 -0.705370 -0.690508 -0.682146 -0.659612 -0.633672 -0.604047 -0.600779 -0.575126 -0.562874 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.556913 -0.547724 -0.543383 -0.521201 -0.507889 -0.494653 -0.486286 -0.480708 -0.456395 -0.434652 41.1 42.1 43.1 -0.566345 0.169880 0.195922 HOMO 41.1 -0.566345 = -15.4110eV LUMO 42.1 0.169880 = 4.6227eV LUMO-HOMO 0.736225 = 20.0337eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.49 500 610 700 900 950 970 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 2.10 700 1000 520 2100 1001 2101 GEOM BASIS MCVARS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT CPU TIMES * 12.70 5.22 6.77 0.18 0.44 REAL TIME * 19.27 SEC DISK USED * 3.21 GB SF USED * 0.17 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 1.333441587 -3.260936652 -2.905964004 2 C 6.00 2.812188257 -3.008266645 -1.494731287 3 H 1.00 2.859113109 -4.673431707 -0.283819990 4 H 1.00 4.612137459 -2.862579905 -2.480651787 5 C 6.00 2.366220128 -0.653656553 0.101430423 6 C 6.00 -0.166497017 -0.763299006 1.519268371 7 H 1.00 -0.319316997 0.922693308 2.690002529 8 H 1.00 -0.139131006 -2.377626149 2.801087780 9 C 6.00 -2.467440430 -0.909780422 -0.218459385 10 H 1.00 -1.932387888 -0.408244087 -2.143127952 11 C 6.00 -3.862248115 -3.399212143 -0.144169967 12 H 1.00 -4.514987154 -3.810643605 1.765917362 13 H 1.00 -2.581534066 -4.903249941 -0.722881149 14 H 1.00 -5.479370821 -3.390434769 -1.415541023 15 C 6.00 4.525671340 -0.252318667 1.959689335 16 H 1.00 4.606683255 -1.810545053 3.305778203 17 H 1.00 4.271008256 1.503638998 2.997618814 18 H 1.00 6.317108735 -0.162669614 0.949741488 19 O 8.00 2.313139339 1.318496355 -1.753040370 20 O 8.00 1.970039692 3.701762519 -0.563376625 21 H 1.00 0.145233662 3.883425710 -0.609525870 22 O 8.00 -4.340894915 0.999301995 0.507193648 23 O 8.00 -3.556394630 3.287452642 0.110534900 Bond lengths in Bohr (Angstrom) 1-2 2.059638714 2-3 2.059437494 2-4 2.057445258 2-5 2.879376402 5-6 2.904641468 ( 1.089913866) ( 1.089807385) ( 1.088753139) ( 1.523700368) ( 1.537070065) 5-15 2.877051932 5-19 2.707631176 6- 7 2.058286302 6- 8 2.061519347 6- 9 2.887125759 ( 1.522470311) ( 1.432816709) ( 1.089198200) ( 1.090909054) ( 1.527801151) 9-10 2.059652643 9-11 2.854518820 9-22 2.771461655 11-12 2.060043132 11-13 2.058461757 ( 1.089921237) ( 1.510546302) ( 1.466594343) ( 1.090127875) ( 1.089291047) 11-14 2.057072495 15-16 2.060725027 15-17 2.055611396 15-18 2.058465338 19-20 2.685698196 ( 1.088555882) ( 1.090488718) ( 1.087782701) ( 1.089292943) ( 1.421210275) 20-21 1.834406801 22-23 2.451206283 ( 0.970726271) ( 1.297122500) Bond angles 1-2-3 108.66559447 1-2-4 107.96627796 1-2-5 111.65058769 2-5-6 112.01035398 2- 5-15 110.84648827 2- 5-19 102.64955819 3- 2- 4 108.60719683 3- 2- 5 109.80257410 4-2-5 110.07403140 5-6-7 108.14739090 5-6-8 108.75332728 5-6-9 113.76808795 5-15-16 110.23850855 5-15-17 110.62809789 5-15-18 110.02272101 5-19-20 110.21018825 6- 5-15 110.14874766 6- 5-19 110.16480925 6- 9-10 110.06301058 6- 9-11 114.70875027 6- 9-22 110.25461321 7- 6- 8 106.78359096 7- 6- 9 108.94957916 8- 6- 9 110.18752140 9-11-12 110.67907067 9-11-13 109.01903612 9-11-14 111.36579776 9-22-23 112.60022668 10- 9-11 111.32248141 10- 9-22 104.62789783 11- 9-22 105.28471013 12-11-13 108.17283628 12-11-14 108.95475330 13-11-14 108.57021727 15- 5-19 110.82306185 16-15-17 108.72188317 16-15-18 108.61484923 17-15-18 108.56288283 19-20-21 101.76028320 NUCLEAR CHARGE: 81 NUMBER OF PRIMITIVE AOS: 553 NUMBER OF SYMMETRY AOS: 533 NUMBER OF CONTRACTIONS: 417 ( 417A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 53 ( 53A ) NUCLEAR REPULSION ENERGY 614.31366370 Eigenvalues of metric 1 0.315E-04 0.368E-04 0.943E-04 0.108E-03 0.152E-03 0.174E-03 0.225E-03 0.254E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 14122.484 MB (compressed) written to integral file ( 43.2%) Node minimum: 1404.305 MB, node maximum: 2275.410 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 542552325. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 17 SEGMENT LENGTH: 31995432 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 4087240931. AND WROTE 471308092. INTEGRALS IN 1358 RECORDS. CPU TIME: 58.66 SEC, REAL TIME: 87.71 SEC SORT2 READ 3283318672. AND WROTE 3797866281. INTEGRALS IN 60508 RECORDS. CPU TIME: 7.49 SEC, REAL TIME: 14.07 SEC Node minimum: 542514975. Node maximum: 542589678. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.32 500 610 700 900 950 970 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 2.68 700 1000 520 2100 1001 2101 1002 GEOM BASIS MCVARS RHF BASIS RHF BASIS PROGRAMS * TOTAL INT RHF INT RHF INT CPU TIMES * 100.48 87.78 5.22 6.77 0.18 0.44 REAL TIME * 144.67 SEC DISK USED * 54.49 GB SF USED * 0.17 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: 41+ 40- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.62E-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: 417 Previous basis size: 205 Previous occupation: 41 Previous closed-shells: 40 Previous core-orbitals: 10 Present occupation: 41 Present closed-shells: 40 Present core-orbitals: 10 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> = 0.999999 <11.1|11.1> = 0.999948 <12.1|12.1> = 0.999962 <13.1|13.1> = 0.999954 <14.1|14.1> = 0.999948 <15.1|15.1> = 0.999950 <16.1|16.1> = 0.999948 <17.1|17.1> = 0.999956 <18.1|18.1> = 0.999955 <19.1|19.1> = 0.999939 <20.1|20.1> = 0.999926 <21.1|21.1> = 0.999903 <22.1|22.1> = 0.999906 <23.1|23.1> = 0.999891 <24.1|24.1> = 0.999898 <25.1|25.1> = 0.999913 <26.1|26.1> = 0.999895 <27.1|27.1> = 0.999916 <28.1|28.1> = 0.999902 <29.1|29.1> = 0.999913 <30.1|30.1> = 0.999899 <31.1|31.1> = 0.999910 <32.1|32.1> = 0.999905 <33.1|33.1> = 0.999921 <34.1|34.1> = 0.999923 <35.1|35.1> = 0.999890 <36.1|36.1> = 0.999881 <37.1|37.1> = 0.999865 <38.1|38.1> = 0.999852 <39.1|39.1> = 0.999840 <40.1|40.1> = 0.999850 <41.1|41.1> = 0.999818 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 -534.12097728 1604.891310 -0.10024 -1.34027 0.31780 0 start 2 0.000D+00 0.278D-02 -534.17426243 1605.573072 -0.10662 -1.32377 0.30911 1 diag,B 3 0.916D-02 0.434D-03 -534.17756536 1605.168529 -0.10733 -1.33169 0.30895 2 diag,B 4 0.215D-02 0.941D-04 -534.17791897 1605.122667 -0.10411 -1.35280 0.31552 3 diag,B 5 0.549D-03 0.289D-04 -534.17795828 1605.046912 -0.10160 -1.36337 0.31637 4 diag,B 6 0.165D-03 0.988D-05 -534.17796249 1605.048859 -0.10042 -1.36794 0.31794 5 diag,B 7 0.635D-04 0.372D-05 -534.17796309 1605.048823 -0.09998 -1.36975 0.31784 6 diag,B 8 0.226D-04 0.175D-05 -534.17796327 1605.048794 -0.09976 -1.37040 0.31799 7 orth 9 0.892D-05 0.800D-06 -534.17796335 1605.049209 -0.09973 -1.37061 0.31799 8 diag,B 10 0.337D-05 0.563D-06 -534.17796346 1605.049175 -0.09970 -1.37053 0.31797 0 orth Final alpha occupancy: 41 Final beta occupancy: 40 !RHF STATE 1.1 Energy -534.177963457415 Nuclear energy 614.31366370 One-electron energy -1951.01621474 Two-electron energy 802.52458758 Virial quotient -1.00097626 !RHF STATE 1.1 Dipole moment -0.09969534 -1.37052815 0.31797113 Dipole moment /Debye -0.25338368 -3.48330692 0.80814905 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.670795 -20.660996 -20.614833 -20.609857 -11.306662 -11.300475 -11.237860 -11.237814 -11.228176 -11.217410 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.562132 -1.480303 -1.230127 -1.186726 -1.079211 -1.024667 -0.961711 -0.950219 -0.843523 -0.784693 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.723061 -0.708770 -0.692980 -0.684282 -0.661595 -0.635805 -0.606364 -0.603057 -0.576605 -0.564934 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.558931 -0.550059 -0.545517 -0.522750 -0.509559 -0.496940 -0.488509 -0.483499 -0.459948 -0.437676 41.1 42.1 43.1 -0.568960 0.039788 0.049929 HOMO 41.1 -0.568960 = -15.4822eV LUMO 42.1 0.039788 = 1.0827eV LUMO-HOMO 0.608748 = 16.5649eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.32 500 610 700 900 950 970 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 7.59 700 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 * 173.45 72.97 87.78 5.22 6.77 0.18 0.44 REAL TIME * 245.68 SEC DISK USED * 54.68 GB SF USED * 0.70 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: 999 Basis set CC-PVDZ-F12/OPTRI generated. Number of basis functions: 946 Basis set AUG-CC-PVDZ/MP2FIT generated. Number of basis functions: 1019 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.62D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 10 ( 10 ) Number of closed-shell orbitals: 30 ( 30 ) Number of active orbitals: 1 ( 1 ) Number of external orbitals: 376 ( 376 ) Number of N-1 electron functions: 61 Number of N-2 electron functions: 1830 Number of singly external CSFs: 22997 Number of doubly external CSFs: 195968370 Total number of CSFs: 195991367 Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Integral transformation finished. Total CPU: 568.38 sec, npass= 1 Memory used:1303.34 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= 1.48D-16, Step= 1.93D-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: 417 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 946 DF-basis CC-PVDZ/JKFIT loaded. Number of functions: 999 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 16.25 sec Construction of ABS: Pseudo-inverse stability 3.49E-10 Smallest eigenvalue of S 1.51E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.01E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.51E-05 (threshold= 1.51E-05, 0 functions deleted, 946 kept) Construction of CABS: Pseudo-inverse stability 7.33E-10 Smallest eigenvalue of S 1.39E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.39E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.39E-06 (threshold= 1.39E-06, 0 functions deleted, 946 kept) CPU time for basis constructions 1.87 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 3.07 sec TOTAL ALPHA BETA Singles Contributions MO -0.004505396 -0.002239089 -0.002266307 Singles Contributions CABS -0.023861899 -0.011930788 -0.011931111 Pure DF-RHF relaxation -0.023567783 CPU time for singles 7.63 sec AO(A)-basis ORBITAL loaded. Number of functions: 417 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 946 DF-basis AUG-CC-PVDZ/MP2FIT loaded. Number of functions: 1019 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 397.27 sec CPU time for F12 matrices 243.94 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 1.53023643 -2.19213928 -536.39367052 -2.2157E+00 5.28E-01 10.15 1 1 1 0 0 2 1.53016347 -2.19150124 -536.39303248 6.3804E-04 1.47E-04 71.62 0 0 0 1 1 3 1.53050103 -2.19191248 -536.39344372 -4.1124E-04 1.27E-06 145.01 0 0 0 2 2 4 1.53050836 -2.19191518 -536.39344642 -2.7028E-06 7.60E-09 222.20 0 0 0 3 3 5 1.53050923 -2.19191520 -536.39344644 -1.5945E-08 8.15E-11 307.77 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.53405141 -2.20323044 -536.40476168 -1.1315E-02 5.06E-04 373.27 1 1 1 1 1 7 1.53404902 -2.20323151 -536.40476275 -1.0738E-06 1.74E-08 448.00 1 1 1 2 2 8 1.53404939 -2.20323134 -536.40476258 1.7316E-07 4.65E-11 530.33 1 1 1 3 3 CPU time for iterative RMP2-F12 530.33 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.377708707 -0.329861093 -0.025194790 -0.022652825 RMP2-F12/3*C(FIX) -0.366392569 -0.321784319 -0.023527263 -0.021080987 RMP2-F12/3*C(DX) -0.371100928 -0.326359264 -0.023610263 -0.021131401 RMP2-F12/3*C(FIX,DX) -0.408102748 -0.361979760 -0.024438352 -0.021684637 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.821017234 -1.362986788 -0.231953913 -0.226076533 RMP2-F12/3C(FIX) -2.198725941 -1.692847881 -0.257148702 -0.248729358 RMP2-F12/3*C(FIX) -2.187409802 -1.684771107 -0.255481176 -0.247157520 RMP2-F12/3*C(DX) -2.192118162 -1.689346052 -0.255564175 -0.247207934 RMP2-F12/3*C(FIX,DX) -2.229119981 -1.724966548 -0.256392264 -0.247761169 Reference energy -534.177963457414 CABS relaxation correction to RHF -0.023567783003 New reference energy -534.201531240417 RMP2-F12 singles (MO) energy -0.004505396039 RMP2-F12 pair energy -2.198725940952 RMP2-F12 correlation energy -2.203231336991 RMP2-F12/3C(FIX) energy -536.404762577408 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.52482232 -1.81930358 -535.99726704 -1.81930358 -0.00593397 0.19D-04 0.22D-02 1 1 1869.73 2 1.52991222 -1.82566646 -536.00362992 -0.00636288 -0.00000673 0.60D-06 0.26D-05 2 2 1944.02 3 1.53001852 -1.82573856 -536.00370202 -0.00007210 -0.00000005 0.28D-07 0.10D-07 3 3 2021.17 4 1.53001940 -1.82573815 -536.00370161 0.00000041 0.00000000 0.82D-09 0.12D-09 4 4 2123.51 Norm of t1 vector: 0.03818743 S-energy: -0.00371983 T1 diagnostic: 0.00043249 Norm of t2 vector: 0.72702209 P-energy: -1.82201832 Alpha-Beta: -1.36474489 Alpha-Alpha: -0.23174294 Beta-Beta: -0.22553049 Spin contamination 0.00000000 Reference energy -534.201531240416 RHF-RMP2 correlation energy -1.825738151660 !RHF-RMP2 energy -536.027269392076 (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 1.52603436 -1.79665224 -535.97461569 -1.79665224 -0.05272726 0.11D-01 0.90D-02 0 0 4229.76 2 1.56839108 -1.84108612 -536.01904958 -0.04443388 -0.00547487 0.95D-03 0.15D-02 1 1 6279.71 3 1.59134270 -1.85160804 -536.02957150 -0.01052192 -0.00121198 0.88D-03 0.13D-03 2 2 8467.25 4 1.60724654 -1.85834950 -536.03631296 -0.00674146 -0.00035553 0.26D-03 0.39D-04 3 3 10518.10 5 1.62070620 -1.85997017 -536.03793363 -0.00162067 -0.00010315 0.92D-04 0.75D-05 4 4 12427.09 6 1.62982148 -1.86072804 -536.03869149 -0.00075786 -0.00002117 0.12D-04 0.35D-05 5 5 14341.62 7 1.63414329 -1.86117012 -536.03913357 -0.00044208 -0.00000270 0.17D-05 0.42D-06 6 6 16497.02 8 1.63456943 -1.86116884 -536.03913229 0.00000128 -0.00000069 0.41D-06 0.12D-06 6 2 18667.58 9 1.63490008 -1.86121125 -536.03917471 -0.00004242 -0.00000024 0.21D-06 0.22D-07 6 1 20629.14 10 1.63488415 -1.86120592 -536.03916937 0.00000534 -0.00000012 0.11D-06 0.81D-08 6 4 22678.39 11 1.63497427 -1.86121200 -536.03917546 -0.00000608 -0.00000007 0.76D-07 0.40D-08 6 3 24764.69 12 1.63501799 -1.86121245 -536.03917591 -0.00000045 -0.00000005 0.47D-07 0.28D-08 6 5 26868.53 13 1.63506908 -1.86121413 -536.03917759 -0.00000168 -0.00000002 0.22D-07 0.19D-08 6 6 29026.89 14 1.63506095 -1.86121128 -536.03917474 0.00000285 -0.00000001 0.46D-08 0.80D-09 6 1 30962.15 15 1.63504148 -1.86120862 -536.03917207 0.00000266 0.00000000 0.61D-09 0.23D-09 6 2 33170.44 16 1.63503369 -1.86120810 -536.03917156 0.00000052 0.00000000 0.21D-09 0.61D-10 6 4 35450.96 Norm of t1 vector: 0.24094515 S-energy: -0.00439640 T1 diagnostic: 0.02135755 D1 diagnostic: 0.13915548 Norm of t2 vector: 0.75959142 P-energy: -1.85681170 Alpha-Beta: -1.44103850 Alpha-Alpha: -0.20896222 Beta-Beta: -0.20681098 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 14 1 1 0.06499155 16 1 1 -0.10072839 18 1 1 0.07692349 25 1 1 0.06563122 26 1 1 -0.06567630 Spin contamination 0.00000000 For full I/O caching in triples, increase memory by 148.01 Mwords to 3008.29 Mwords. RESULTS ======= Reference energy -534.177963457413 CABS relaxation correction to RHF -0.023567783003 New reference energy -534.201531240416 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.004396401883 RCCSD-F12a pair energy -2.222054469304 RCCSD-F12a correlation energy -2.226450871187 Triples (T) contribution -0.075940806828 Total correlation energy -2.302391678015 RHF-RCCSD-F12a energy -536.427982111603 RHF-RCCSD[T]-F12a energy -536.508356757536 RHF-RCCSD-T-F12a energy -536.502874113750 !RHF-RCCSD(T)-F12a energy -536.503922918431 Program statistics: Available memory in ccsd: 2859991902 Min. memory needed in ccsd: 535644263 Max. memory used in ccsd: 790373148 Max. memory used in cckext: 648771869 (16 integral passes) Max. memory used in cckint: 1303342140 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 14.35 500 610 700 900 950 970 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 9.69 700 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 * 86005.53 85832.08 72.97 87.78 5.22 6.77 0.18 0.44 REAL TIME * 94741.92 SEC DISK USED * 229.33 GB SF USED * 172.11 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -536.50392292 -534.17796346 -534.03391579 -527.31059227 ********************************************************************************************************************************** Variable memory released