Primary working directories : /scratch/8116479 Secondary working directories : /scratch/8116479 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/24-hp/ss/r/avtz/f12/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/24-hp/ss/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 node346.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 2.5778107569 -1.8074225754 0.9907095141 C 2.5118501136 -0.8737628048 0.4315650561 H 2.7302507349 -0.048743594 1.1072867112 H 3.2635780006 -0.8860933607 -0.3556713793 C 1.1265778154 -0.7203189679 -0.1723686174 H 0.9399194258 -1.5547561174 -0.8529279555 C 0.041621523 -0.6764140248 0.8997521788 H 0.2356519939 0.1499834016 1.5839811171 H 0.1134516306 -1.5910756539 1.4922173377 C -1.3966206239 -0.5731700545 0.4118869777 H -2.0625833976 -0.6519552816 1.2722862472 C -1.7978272723 -1.5511091685 -0.6696701939 H -1.5881216882 -2.5678239115 -0.3388796961 H -1.2451013542 -1.362805459 -1.5885802644 H -2.8615904202 -1.4718754868 -0.8854040224 O 1.0546971419 0.3819966627 -1.0706235617 O 1.3463870637 1.5813600874 -0.3627519035 H 0.4676333713 1.9670255445 -0.2502493082 O -1.6677491286 0.7497173694 -0.1575563777 O -1.4997236866 1.7077123954 0.7034881404 } 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= 0.15 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/node346.cluster(x86_64) 64 bit mpp version DATE: 16-Nov-17 TIME: 13:30:13 ********************************************************************************************************************************** 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 4.871356349 -3.415533671 1.872169657 2 C 6.00 4.746708798 -1.651172405 0.815539764 3 H 1.00 5.159426159 -0.092112043 2.092468633 4 H 1.00 6.167268630 -1.674473779 -0.672121500 5 C 6.00 2.128923537 -1.361205577 -0.325729481 6 H 1.00 1.776190300 -2.938063263 -1.611800246 7 C 6.00 0.078653280 -1.278237258 1.700285204 8 H 1.00 0.445317731 0.283427553 2.993290509 9 H 1.00 0.214392511 -3.006697240 2.819882097 10 C 6.00 -2.639230489 -1.083134430 0.778353585 11 H 1.00 -3.897717745 -1.232016932 2.404272568 12 C 6.00 -3.397401176 -2.931171528 -1.265493265 13 H 1.00 -3.001115054 -4.852483946 -0.640389817 14 H 1.00 -2.352900565 -2.575329088 -3.001981637 15 H 1.00 -5.407622194 -2.781441570 -1.673171118 16 O 8.00 1.993088750 0.721869076 -2.023185321 17 O 8.00 2.544302817 2.988337480 -0.685501751 18 H 1.00 0.883699002 3.717139573 -0.472902657 19 O 8.00 -3.151589109 1.416760504 -0.297738404 20 O 8.00 -2.834067040 3.227108739 1.329399922 Bond lengths in Bohr (Angstrom) 1-2 2.060333571 2-3 2.057073691 2-4 2.057102143 2-5 2.870431313 5-6 2.065158326 ( 1.090281569) ( 1.088556514) ( 1.088571570) ( 1.518966831) ( 1.092834719) 5- 7 2.883613596 5-16 2.690540360 7- 8 2.060364657 7- 9 2.063854707 7-10 2.876615234 ( 1.525942595) ( 1.423772638) ( 1.090298019) ( 1.092144873) ( 1.522239221) 10-11 2.061448208 10-12 2.857861763 10-19 2.769469264 12-13 2.058941092 12-14 2.057424904 ( 1.090871409) ( 1.512315311) ( 1.465540016) ( 1.089544700) ( 1.088742369) 12-15 2.056601282 16-17 2.688887002 17-18 1.825912346 19-20 2.454742375 ( 1.088306527) ( 1.422897719) ( 0.966231199) ( 1.298993719) Bond angles 1-2-3 108.57473299 1-2-4 108.62675308 1-2-5 110.21751432 2-5-6 109.04051194 2- 5- 7 111.83806973 2- 5-16 112.03018514 3- 2- 4 108.59949332 3- 2- 5 110.68434113 4- 2- 5 110.08371225 5- 7- 8 109.64544044 5- 7- 9 108.07633220 5- 7-10 116.65064018 5-16-17 109.17052420 6- 5- 7 109.75914827 6- 5-16 100.93215757 7- 5-16 112.64957294 7-10-11 108.60980735 7-10-12 115.84899851 7-10-19 111.13365499 8- 7- 9 106.41771190 8- 7-10 108.53367523 9- 7-10 107.02580069 10-12-13 109.58692174 10-12-14 110.92123428 10-12-15 110.73202886 10-19-20 112.59522479 11-10-12 110.81859352 11-10-19 104.99380654 12-10-19 104.87701623 13-12-14 108.65851266 13-12-15 108.43637647 14-12-15 108.44085178 16-17-18 102.00084523 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 516.28008474 Eigenvalues of metric 1 0.200E+00 0.212E+00 0.225E+00 0.263E+00 0.287E+00 0.351E+00 0.353E+00 0.356E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 7.864 MB (compressed) written to integral file ( 68.9%) Node minimum: 0.786 MB, node maximum: 1.311 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 182742. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 182742 RECORD LENGTH: 524288 Memory used in sort: 0.74 MW SORT1 READ 1405881. AND WROTE 169088. INTEGRALS IN 1 RECORDS. CPU TIME: 0.03 SEC, REAL TIME: 0.06 SEC SORT2 READ 1154135. AND WROTE 1274406. INTEGRALS IN 35 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.00 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 * 0.45 0.34 REAL TIME * 1.05 SEC DISK USED * 33.83 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 -488.61051203 1391.036985 -0.61801 -2.28162 0.62739 0 start 2 0.000D+00 0.795D-02 -488.69877993 1389.458623 -0.34991 -1.41822 0.71563 1 diag,B 3 0.122D-01 0.268D-02 -488.71345023 1388.352828 -0.32094 -1.18335 0.59682 2 diag,B 4 0.437D-02 0.124D-02 -488.72073656 1387.999242 -0.31010 -1.03771 0.60259 3 diag,B 5 0.309D-02 0.831D-03 -488.72476471 1387.946757 -0.32129 -0.99402 0.61529 4 diag,B 6 0.225D-02 0.580D-03 -488.72797837 1387.868930 -0.33332 -0.96179 0.62408 5 diag,B 7 0.362D-02 0.129D-03 -488.72803401 1387.901243 -0.32683 -0.95815 0.63062 6 fixocc 8 0.308D-03 0.607D-04 -488.72804718 1387.887772 -0.32710 -0.95782 0.62781 7 diag,B 9 0.319D-03 0.202D-04 -488.72804858 1387.893979 -0.32622 -0.95804 0.62858 8 diag,B 10 0.869D-04 0.739D-05 -488.72804893 1387.892521 -0.32623 -0.95801 0.62833 9 orth 11 0.318D-04 0.560D-05 -488.72804929 1387.893039 -0.32617 -0.95795 0.62844 9 diag,B 12 0.216D-04 0.492D-05 -488.72805012 1387.892845 -0.32626 -0.95789 0.62840 9 diag,B 13 0.507D-04 0.421D-05 -488.72805183 1387.892941 -0.32645 -0.95789 0.62841 9 diag,B 14 0.149D-03 0.236D-05 -488.72805239 1387.892951 -0.32656 -0.95794 0.62840 9 diag,B 15 0.124D-03 0.705D-06 -488.72805240 1387.893010 -0.32657 -0.95794 0.62841 9 diag,B 16 0.210D-04 0.195D-06 -488.72805240 1387.893012 -0.32657 -0.95794 0.62841 9 diag,B 17 0.182D-05 0.910D-07 -488.72805240 1387.893007 -0.32658 -0.95794 0.62841 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -488.728052400448 Nuclear energy 516.28008474 One-electron energy -1698.95464049 Two-electron energy 693.94650335 Virial quotient -1.00909410 !RHF STATE 1.1 Dipole moment -0.32657863 -0.95793567 0.62841214 Dipole moment /Debye -0.83002572 -2.43467015 1.59715972 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.352647 -20.340282 -20.308040 -20.301314 -11.121975 -11.111053 -11.065477 -11.059578 -11.045191 -1.467105 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.400462 -1.151643 -1.103649 -1.010468 -0.960334 -0.915695 -0.805057 -0.737548 -0.645456 -0.641690 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.602817 -0.595846 -0.589605 -0.562366 -0.525816 -0.516541 -0.509088 -0.504999 -0.499585 -0.485382 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.464245 -0.433379 -0.416487 -0.358892 -0.350945 -0.339403 -0.461513 0.470881 0.486388 HOMO 37.1 -0.461513 = -12.5584eV LUMO 38.1 0.470881 = 12.8133eV LUMO-HOMO 0.932394 = 25.3717eV ********************************************************************************************************************************** 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 * 0.56 0.10 0.34 REAL TIME * 1.45 SEC DISK USED * 98.23 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 4.871356349 -3.415533671 1.872169657 2 C 6.00 4.746708798 -1.651172405 0.815539764 3 H 1.00 5.159426159 -0.092112043 2.092468633 4 H 1.00 6.167268630 -1.674473779 -0.672121500 5 C 6.00 2.128923537 -1.361205577 -0.325729481 6 H 1.00 1.776190300 -2.938063263 -1.611800246 7 C 6.00 0.078653280 -1.278237258 1.700285204 8 H 1.00 0.445317731 0.283427553 2.993290509 9 H 1.00 0.214392511 -3.006697240 2.819882097 10 C 6.00 -2.639230489 -1.083134430 0.778353585 11 H 1.00 -3.897717745 -1.232016932 2.404272568 12 C 6.00 -3.397401176 -2.931171528 -1.265493265 13 H 1.00 -3.001115054 -4.852483946 -0.640389817 14 H 1.00 -2.352900565 -2.575329088 -3.001981637 15 H 1.00 -5.407622194 -2.781441570 -1.673171118 16 O 8.00 1.993088750 0.721869076 -2.023185321 17 O 8.00 2.544302817 2.988337480 -0.685501751 18 H 1.00 0.883699002 3.717139573 -0.472902657 19 O 8.00 -3.151589109 1.416760504 -0.297738404 20 O 8.00 -2.834067040 3.227108739 1.329399922 Bond lengths in Bohr (Angstrom) 1-2 2.060333571 2-3 2.057073691 2-4 2.057102143 2-5 2.870431313 5-6 2.065158326 ( 1.090281569) ( 1.088556514) ( 1.088571570) ( 1.518966831) ( 1.092834719) 5- 7 2.883613596 5-16 2.690540360 7- 8 2.060364657 7- 9 2.063854707 7-10 2.876615234 ( 1.525942595) ( 1.423772638) ( 1.090298019) ( 1.092144873) ( 1.522239221) 10-11 2.061448208 10-12 2.857861763 10-19 2.769469264 12-13 2.058941092 12-14 2.057424904 ( 1.090871409) ( 1.512315311) ( 1.465540016) ( 1.089544700) ( 1.088742369) 12-15 2.056601282 16-17 2.688887002 17-18 1.825912346 19-20 2.454742375 ( 1.088306527) ( 1.422897719) ( 0.966231199) ( 1.298993719) Bond angles 1-2-3 108.57473299 1-2-4 108.62675308 1-2-5 110.21751432 2-5-6 109.04051194 2- 5- 7 111.83806973 2- 5-16 112.03018514 3- 2- 4 108.59949332 3- 2- 5 110.68434113 4- 2- 5 110.08371225 5- 7- 8 109.64544044 5- 7- 9 108.07633220 5- 7-10 116.65064018 5-16-17 109.17052420 6- 5- 7 109.75914827 6- 5-16 100.93215757 7- 5-16 112.64957294 7-10-11 108.60980735 7-10-12 115.84899851 7-10-19 111.13365499 8- 7- 9 106.41771190 8- 7-10 108.53367523 9- 7-10 107.02580069 10-12-13 109.58692174 10-12-14 110.92123428 10-12-15 110.73202886 10-19-20 112.59522479 11-10-12 110.81859352 11-10-19 104.99380654 12-10-19 104.87701623 13-12-14 108.65851266 13-12-15 108.43637647 14-12-15 108.44085178 16-17-18 102.00084523 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 516.28008474 Eigenvalues of metric 1 0.190E-02 0.311E-02 0.424E-02 0.552E-02 0.889E-02 0.104E-01 0.118E-01 0.138E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 482.083 MB (compressed) written to integral file ( 44.5%) Node minimum: 46.399 MB, node maximum: 79.167 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 135547536. AND WROTE 17150011. INTEGRALS IN 50 RECORDS. CPU TIME: 1.72 SEC, REAL TIME: 2.85 SEC SORT2 READ 120029837. AND WROTE 135655156. INTEGRALS IN 1239 RECORDS. CPU TIME: 0.27 SEC, REAL TIME: 0.54 SEC Node minimum: 19372249. Node maximum: 19386367. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.09 500 610 700 900 950 970 1001 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 5 0.79 700 1000 520 2100 1001 GEOM BASIS MCVARS RHF BASIS PROGRAMS * TOTAL INT RHF INT CPU TIMES * 4.17 3.62 0.10 0.34 REAL TIME * 6.70 SEC DISK USED * 2.01 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> = 0.999547 <11.1|11.1> = 0.999654 <12.1|12.1> = 0.999668 <13.1|13.1> = 0.999550 <14.1|14.1> = 0.999709 <15.1|15.1> = 0.999742 <16.1|16.1> = 0.999833 <17.1|17.1> = 0.999512 <18.1|18.1> = 0.999346 <19.1|19.1> = 0.998392 <20.1|20.1> = 0.998741 <21.1|21.1> = 0.998291 <22.1|22.1> = 0.998315 <23.1|23.1> = 0.997980 <24.1|24.1> = 0.998090 <25.1|25.1> = 0.998404 <26.1|26.1> = 0.998806 <27.1|27.1> = 0.998964 <28.1|28.1> = 0.998211 <29.1|29.1> = 0.998225 <30.1|30.1> = 0.997896 <31.1|31.1> = 0.997695 <32.1|32.1> = 0.997743 <33.1|33.1> = 0.997800 <34.1|34.1> = 0.995826 <35.1|35.1> = 0.995999 <36.1|36.1> = 0.996319 <37.1|37.1> = 0.995092 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 -494.37692848 1395.027149 -0.28760 -1.00943 0.67666 0 start 2 0.000D+00 0.126D-01 -494.93490908 1383.463652 -0.23866 -0.88578 0.51681 1 diag,B 3 0.203D-01 0.276D-02 -494.98282766 1384.541529 -0.35243 -1.14321 0.67109 2 diag,B 4 0.615D-02 0.969D-03 -494.99184478 1383.917295 -0.37716 -1.17836 0.68254 3 diag,B 5 0.232D-02 0.376D-03 -494.99394674 1383.988732 -0.39313 -1.24234 0.70648 4 diag,B 6 0.104D-02 0.141D-03 -494.99433522 1383.994614 -0.39698 -1.27236 0.70732 5 diag,B 7 0.494D-03 0.493D-04 -494.99438156 1384.003842 -0.39546 -1.27878 0.70931 6 diag,B 8 0.110D-03 0.252D-04 -494.99440845 1384.003407 -0.39462 -1.28466 0.70719 7 orth 9 0.712D-04 0.169D-04 -494.99442159 1384.007609 -0.39384 -1.28746 0.70685 8 diag,B 10 0.478D-04 0.935D-05 -494.99442744 1384.003896 -0.39372 -1.28909 0.70632 9 diag,B 11 0.405D-04 0.386D-05 -494.99442835 1384.003343 -0.39386 -1.28937 0.70623 9 diag,B 12 0.148D-04 0.220D-05 -494.99442867 1384.003088 -0.39396 -1.28937 0.70621 9 diag,B 13 0.567D-05 0.193D-05 -494.99442898 1384.002935 -0.39400 -1.28936 0.70619 9 diag,B 14 0.502D-05 0.182D-05 -494.99442960 1384.003018 -0.39403 -1.28939 0.70617 9 diag,B 15 0.109D-04 0.164D-05 -494.99443101 1384.002915 -0.39406 -1.28944 0.70616 9 diag,B 16 0.313D-04 0.116D-05 -494.99443188 1384.002806 -0.39410 -1.28946 0.70612 9 diag,B 17 0.341D-04 0.629D-06 -494.99443206 1384.002878 -0.39412 -1.28941 0.70611 9 diag,B 18 0.181D-04 0.286D-06 -494.99443207 1384.002779 -0.39414 -1.28937 0.70609 9 orth 19 0.590D-05 0.112D-06 -494.99443207 1384.002818 -0.39414 -1.28934 0.70610 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -494.994432074276 Nuclear energy 516.28008474 One-electron energy -1703.27592590 Two-electron energy 692.00140908 Virial quotient -1.00025212 !RHF STATE 1.1 Dipole moment -0.39413963 -1.28934497 0.70610192 Dipole moment /Debye -1.00173739 -3.27697338 1.79461452 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.662254 -20.654214 -20.613088 -20.611899 -11.308983 -11.293269 -11.242797 -11.241533 -11.224495 -1.559165 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.479651 -1.225948 -1.183309 -1.068367 -1.012532 -0.955421 -0.856230 -0.794823 -0.721392 -0.710330 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.687960 -0.673395 -0.670498 -0.632771 -0.599829 -0.569371 -0.567120 -0.560684 -0.552214 -0.543970 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.526578 -0.499929 -0.483564 -0.473036 -0.460273 -0.435704 -0.559935 0.167101 0.199930 HOMO 37.1 -0.559935 = -15.2366eV LUMO 38.1 0.167101 = 4.5471eV LUMO-HOMO 0.727036 = 19.7837eV ********************************************************************************************************************************** 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 * 9.72 5.55 3.62 0.10 0.34 REAL TIME * 12.59 SEC DISK USED * 2.05 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 4.871356349 -3.415533671 1.872169657 2 C 6.00 4.746708798 -1.651172405 0.815539764 3 H 1.00 5.159426159 -0.092112043 2.092468633 4 H 1.00 6.167268630 -1.674473779 -0.672121500 5 C 6.00 2.128923537 -1.361205577 -0.325729481 6 H 1.00 1.776190300 -2.938063263 -1.611800246 7 C 6.00 0.078653280 -1.278237258 1.700285204 8 H 1.00 0.445317731 0.283427553 2.993290509 9 H 1.00 0.214392511 -3.006697240 2.819882097 10 C 6.00 -2.639230489 -1.083134430 0.778353585 11 H 1.00 -3.897717745 -1.232016932 2.404272568 12 C 6.00 -3.397401176 -2.931171528 -1.265493265 13 H 1.00 -3.001115054 -4.852483946 -0.640389817 14 H 1.00 -2.352900565 -2.575329088 -3.001981637 15 H 1.00 -5.407622194 -2.781441570 -1.673171118 16 O 8.00 1.993088750 0.721869076 -2.023185321 17 O 8.00 2.544302817 2.988337480 -0.685501751 18 H 1.00 0.883699002 3.717139573 -0.472902657 19 O 8.00 -3.151589109 1.416760504 -0.297738404 20 O 8.00 -2.834067040 3.227108739 1.329399922 Bond lengths in Bohr (Angstrom) 1-2 2.060333571 2-3 2.057073691 2-4 2.057102143 2-5 2.870431313 5-6 2.065158326 ( 1.090281569) ( 1.088556514) ( 1.088571570) ( 1.518966831) ( 1.092834719) 5- 7 2.883613596 5-16 2.690540360 7- 8 2.060364657 7- 9 2.063854707 7-10 2.876615234 ( 1.525942595) ( 1.423772638) ( 1.090298019) ( 1.092144873) ( 1.522239221) 10-11 2.061448208 10-12 2.857861763 10-19 2.769469264 12-13 2.058941092 12-14 2.057424904 ( 1.090871409) ( 1.512315311) ( 1.465540016) ( 1.089544700) ( 1.088742369) 12-15 2.056601282 16-17 2.688887002 17-18 1.825912346 19-20 2.454742375 ( 1.088306527) ( 1.422897719) ( 0.966231199) ( 1.298993719) Bond angles 1-2-3 108.57473299 1-2-4 108.62675308 1-2-5 110.21751432 2-5-6 109.04051194 2- 5- 7 111.83806973 2- 5-16 112.03018514 3- 2- 4 108.59949332 3- 2- 5 110.68434113 4- 2- 5 110.08371225 5- 7- 8 109.64544044 5- 7- 9 108.07633220 5- 7-10 116.65064018 5-16-17 109.17052420 6- 5- 7 109.75914827 6- 5-16 100.93215757 7- 5-16 112.64957294 7-10-11 108.60980735 7-10-12 115.84899851 7-10-19 111.13365499 8- 7- 9 106.41771190 8- 7-10 108.53367523 9- 7-10 107.02580069 10-12-13 109.58692174 10-12-14 110.92123428 10-12-15 110.73202886 10-19-20 112.59522479 11-10-12 110.81859352 11-10-19 104.99380654 12-10-19 104.87701623 13-12-14 108.65851266 13-12-15 108.43637647 14-12-15 108.44085178 16-17-18 102.00084523 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 516.28008474 Eigenvalues of metric 1 0.418E-04 0.575E-04 0.125E-03 0.187E-03 0.228E-03 0.274E-03 0.349E-03 0.450E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 9154.068 MB (compressed) written to integral file ( 45.2%) Node minimum: 936.378 MB, node maximum: 1493.959 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 2534262795. AND WROTE 296034121. INTEGRALS IN 853 RECORDS. CPU TIME: 39.98 SEC, REAL TIME: 47.06 SEC SORT2 READ 2071039929. AND WROTE 2330089245. INTEGRALS IN 38150 RECORDS. CPU TIME: 5.76 SEC, REAL TIME: 8.58 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 * 67.27 57.55 5.55 3.62 0.10 0.34 REAL TIME * 80.80 SEC DISK USED * 34.58 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> = 0.999951 <13.1|13.1> = 0.999949 <14.1|14.1> = 0.999950 <15.1|15.1> = 0.999950 <16.1|16.1> = 0.999953 <17.1|17.1> = 0.999942 <18.1|18.1> = 0.999930 <19.1|19.1> = 0.999906 <20.1|20.1> = 0.999912 <21.1|21.1> = 0.999889 <22.1|22.1> = 0.999898 <23.1|23.1> = 0.999898 <24.1|24.1> = 0.999897 <25.1|25.1> = 0.999889 <26.1|26.1> = 0.999898 <27.1|27.1> = 0.999913 <28.1|28.1> = 0.999898 <29.1|29.1> = 0.999908 <30.1|30.1> = 0.999913 <31.1|31.1> = 0.999897 <32.1|32.1> = 0.999877 <33.1|33.1> = 0.999877 <34.1|34.1> = 0.999830 <35.1|35.1> = 0.999837 <36.1|36.1> = 0.999844 <37.1|37.1> = 0.999828 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 -495.07602756 1384.003350 -0.39189 -1.29244 0.70542 0 start 2 0.000D+00 0.299D-02 -495.12555406 1384.585867 -0.38383 -1.27347 0.65936 1 diag,B 3 0.801D-02 0.472D-03 -495.12874436 1384.202792 -0.38593 -1.28346 0.66203 2 diag,B 4 0.203D-02 0.105D-03 -495.12909435 1384.166147 -0.38875 -1.30710 0.67286 3 diag,B 5 0.521D-03 0.319D-04 -495.12913240 1384.090850 -0.38939 -1.31785 0.67565 4 diag,B 6 0.151D-03 0.112D-04 -495.12913671 1384.095119 -0.38942 -1.32265 0.67842 5 diag,B 7 0.593D-04 0.435D-05 -495.12913733 1384.094346 -0.38958 -1.32449 0.67828 6 diag,B 8 0.210D-04 0.203D-05 -495.12913751 1384.094545 -0.38950 -1.32522 0.67850 7 orth 9 0.100D-04 0.850D-06 -495.12913757 1384.094842 -0.38950 -1.32545 0.67846 8 diag,B 10 0.332D-05 0.552D-06 -495.12913765 1384.094839 -0.38947 -1.32542 0.67847 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -495.129137650634 Nuclear energy 516.28008474 One-electron energy -1703.45664167 Two-electron energy 692.04741928 Virial quotient -1.00099859 !RHF STATE 1.1 Dipole moment -0.38946877 -1.32542414 0.67846547 Dipole moment /Debye -0.98986603 -3.36867148 1.72437427 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.663628 -20.657451 -20.615671 -20.614086 -11.308252 -11.292929 -11.238982 -11.235338 -11.218491 -1.557271 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.480937 -1.227417 -1.183071 -1.068189 -1.012587 -0.955214 -0.857025 -0.796613 -0.724512 -0.712824 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.691040 -0.676159 -0.672801 -0.635897 -0.602256 -0.572865 -0.569065 -0.563178 -0.553815 -0.545825 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.528541 -0.502275 -0.486101 -0.475796 -0.464209 -0.439020 -0.563136 0.043608 0.049873 HOMO 37.1 -0.563136 = -15.3237eV LUMO 38.1 0.043608 = 1.1866eV LUMO-HOMO 0.606744 = 16.5104eV ********************************************************************************************************************************** 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 * 119.20 51.93 57.55 5.55 3.62 0.10 0.34 REAL TIME * 135.39 SEC DISK USED * 34.74 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: 358.29 sec, npass= 1 Memory used: 821.42 MW Geminal basis: OPTFULL GEM_TYPE=SLATER BETA=0.9 NGEM=6 Optimizing Gaussian exponents for each gem_beta Geminal optimization for beta= 0.9000 Weight function: m=0, omega= 1.3652 Augmented Hessian optimization of geminal fit. Trust ratio= 0.40000 Convergence reached after 14 iterations. Final gradient= 1.49D-16, Step= 2.12D-07, Delta= 1.32D-09 Alpha: 0.16713 0.72638 2.57315 8.59263 32.33955 179.26007 Coeff: 0.29008 0.30523 0.17630 0.10448 0.06448 0.03994 WFN_F12=FIX,EG DECOUPLE_EXPL=F HYBRID=0 NOX=F SEMIINT_F12=T CORE_SINGLES=F AO(A)-basis ORBITAL loaded. Number of functions: 369 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 836 DF-basis CC-PVDZ/JKFIT loaded. Number of functions: 883 Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 THRSW= 1.00D-05 THROV= 1.00D-12 THRF12= 1.00D-08 CPU time for one-electron matrices 12.29 sec Construction of ABS: Pseudo-inverse stability 1.88E-10 Smallest eigenvalue of S 1.81E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.23E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.81E-05 (threshold= 1.81E-05, 0 functions deleted, 836 kept) Construction of CABS: Pseudo-inverse stability 5.35E-10 Smallest eigenvalue of S 1.85E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.85E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.85E-06 (threshold= 1.85E-06, 0 functions deleted, 836 kept) CPU time for basis constructions 1.95 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 2.75 sec TOTAL ALPHA BETA Singles Contributions MO -0.004513359 -0.002242470 -0.002270889 Singles Contributions CABS -0.022159742 -0.011138144 -0.011021598 Pure DF-RHF relaxation -0.021866686 CPU time for singles 6.94 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 206.29 sec CPU time for F12 matrices 165.65 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 1.47531806 -1.99504509 -497.14604942 -2.0169E+00 4.73E-01 4.94 1 1 1 0 0 2 1.47533511 -1.99454247 -497.14554680 5.0262E-04 1.52E-04 39.12 0 0 0 1 1 3 1.47568167 -1.99496236 -497.14596669 -4.1989E-04 1.32E-06 68.04 0 0 0 2 2 4 1.47568924 -1.99496516 -497.14596950 -2.8050E-06 7.96E-09 116.63 0 0 0 3 3 5 1.47569015 -1.99496518 -497.14596952 -1.6641E-08 8.65E-11 173.43 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.47881747 -2.00511847 -497.15612280 -1.0153E-02 4.59E-04 221.75 1 1 1 1 1 7 1.47881513 -2.00511969 -497.15612403 -1.2224E-06 1.79E-08 275.31 1 1 1 2 2 8 1.47881552 -2.00511950 -497.15612384 1.8804E-07 4.82E-11 333.37 1 1 1 3 3 CPU time for iterative RMP2-F12 333.37 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.347822277 -0.303289649 -0.023543469 -0.020989158 RMP2-F12/3*C(FIX) -0.337667954 -0.296092411 -0.022016954 -0.019558589 RMP2-F12/3*C(DX) -0.342306465 -0.300600435 -0.022098169 -0.019607861 RMP2-F12/3*C(FIX,DX) -0.377947415 -0.334734914 -0.022987979 -0.020224521 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.652783867 -1.235720955 -0.211416838 -0.205646075 RMP2-F12/3C(FIX) -2.000606144 -1.539010603 -0.234960307 -0.226635233 RMP2-F12/3*C(FIX) -1.990451821 -1.531813365 -0.233433792 -0.225204664 RMP2-F12/3*C(DX) -1.995090332 -1.536321390 -0.233515007 -0.225253936 RMP2-F12/3*C(FIX,DX) -2.030731282 -1.570455869 -0.234404817 -0.225870597 Reference energy -495.129137650634 CABS relaxation correction to RHF -0.021866685813 New reference energy -495.151004336447 RMP2-F12 singles (MO) energy -0.004513358831 RMP2-F12 pair energy -2.000606143822 RMP2-F12 correlation energy -2.005119502653 RMP2-F12/3C(FIX) energy -497.156123839100 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.47054891 -1.65167722 -496.78081487 -1.65167722 -0.00530353 0.19D-04 0.19D-02 1 1 1154.29 2 1.47508159 -1.65736413 -496.78650178 -0.00568691 -0.00000651 0.61D-06 0.25D-05 2 2 1207.15 3 1.47518053 -1.65743126 -496.78656891 -0.00006713 -0.00000005 0.28D-07 0.10D-07 3 3 1262.39 4 1.47518149 -1.65743094 -496.78656860 0.00000032 0.00000000 0.84D-09 0.12D-09 4 4 1310.07 Norm of t1 vector: 0.03834947 S-energy: -0.00372542 T1 diagnostic: 0.00046162 Norm of t2 vector: 0.68826653 P-energy: -1.65370553 Alpha-Beta: -1.23733439 Alpha-Alpha: -0.21124504 Beta-Beta: -0.20512609 Spin contamination 0.00000000 Reference energy -495.151004336451 RHF-RMP2 correlation energy -1.657430944658 !RHF-RMP2 energy -496.808435281109 (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 1.47043481 -1.62835510 -496.75749275 -1.62835510 -0.04813048 0.10D-01 0.80D-02 1 1 2352.15 2 1.51023305 -1.66996084 -496.79909849 -0.04160574 -0.00491691 0.84D-03 0.14D-02 2 2 3375.19 3 1.53292284 -1.68036256 -496.80950021 -0.01040171 -0.00094969 0.72D-03 0.98D-04 3 3 4768.42 4 1.54705557 -1.68460498 -496.81374263 -0.00424242 -0.00031370 0.23D-03 0.34D-04 4 4 6123.58 5 1.55918079 -1.68621880 -496.81535645 -0.00161381 -0.00010172 0.91D-04 0.75D-05 5 5 7361.27 6 1.56861808 -1.68705200 -496.81618965 -0.00083321 -0.00001704 0.99D-05 0.28D-05 6 6 8532.17 7 1.57220845 -1.68736072 -496.81649837 -0.00030871 -0.00000291 0.18D-05 0.47D-06 6 1 9739.07 8 1.57263344 -1.68736501 -496.81650266 -0.00000429 -0.00000074 0.48D-06 0.12D-06 6 3 10897.92 9 1.57301508 -1.68741649 -496.81655414 -0.00005148 -0.00000023 0.20D-06 0.23D-07 6 2 12094.28 10 1.57306464 -1.68741821 -496.81655586 -0.00000172 -0.00000012 0.12D-06 0.74D-08 6 4 13171.70 11 1.57309892 -1.68741609 -496.81655374 0.00000212 -0.00000008 0.83D-07 0.43D-08 6 5 14208.88 12 1.57313917 -1.68741372 -496.81655137 0.00000237 -0.00000005 0.52D-07 0.30D-08 6 6 15566.65 13 1.57318668 -1.68741283 -496.81655049 0.00000088 -0.00000002 0.22D-07 0.22D-08 6 1 16793.60 14 1.57320058 -1.68741537 -496.81655302 -0.00000254 -0.00000001 0.45D-08 0.75D-09 6 2 17876.67 15 1.57319671 -1.68741489 -496.81655254 0.00000048 0.00000000 0.81D-09 0.23D-09 6 3 19167.72 Norm of t1 vector: 0.23763517 S-energy: -0.00439492 T1 diagnostic: 0.02216724 D1 diagnostic: 0.13883785 Norm of t2 vector: 0.71883672 P-energy: -1.68301997 Alpha-Beta: -1.30517916 Alpha-Alpha: -0.18998225 Beta-Beta: -0.18785856 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 10 1 1 0.05390870 14 1 1 -0.07396781 16 1 1 -0.12247500 23 1 1 -0.05321741 27 1 1 0.05532026 Spin contamination 0.00000000 RESULTS ======= Reference energy -495.129137650638 CABS relaxation correction to RHF -0.021866685813 New reference energy -495.151004336451 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.004394923144 RCCSD-F12a pair energy -2.019439375449 RCCSD-F12a correlation energy -2.023834298593 Triples (T) contribution -0.068246313239 Total correlation energy -2.092080611832 RHF-RCCSD-F12a energy -497.174838635044 RHF-RCCSD[T]-F12a energy -497.247279977443 RHF-RCCSD-T-F12a energy -497.242119309035 !RHF-RCCSD(T)-F12a energy -497.243084948283 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 (15 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 * 42271.77 42152.57 51.93 57.55 5.55 3.62 0.10 0.34 REAL TIME * 47695.05 SEC DISK USED * 145.29 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 -497.24308495 -495.12913765 -494.99443207 -488.72805240 ********************************************************************************************************************************** Variable memory released