Primary working directories : /tmp/bm2855 Secondary working directories : /tmp/bm2855 Wavefunction directory : /users/bm2855/wfu/ Main file repository : /tmp/bm2855/ ARCHNAME : Linux/x86_64 FC : /opt/pgi/linux86-64/10.6/bin/pgf90 FCVERSION : 10.6 BLASLIB : -L/opt/pgi/linux86-64/10.6/lib -lacml_mv -lacml id : bristolac Nodes nprocs c-3-9.local 1 mxmblk=64; mxmbln=64; ncache=12288; mindgm=11; mindgv=17; mindgc=4; mindgl=3; mindgr=1; noblas=0; nroll=2; minvec=7 default implementation of scratch files=df memory,1000,m {symmetry,nosym} geometry={Angstrom,nosym C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 C 4 B4 3 A3 2 D2 C 1 B5 2 A4 3 D3 H 2 B6 1 A5 6 D4 H 3 B7 2 A6 1 D5 H 4 B8 3 A7 2 D6 H 5 B9 4 A8 3 D7 S 1 B10 6 A9 5 D8 H 11 B11 1 A10 6 D9 C 6 B12 1 A11 2 D10 H 13 B13 6 A12 1 D11 H 13 B14 6 A13 1 D12 H 13 B15 6 A14 1 D13 } B1 = 1.39862536 ANGSTROM B2 = 1.39070365 ANGSTROM A1 = 121.95080803 DEGREE B3 = 1.39387546 ANGSTROM A2 = 119.32314390 DEGREE D1 = 0.00000000 DEGREE B4 = 1.39017582 ANGSTROM A3 = 119.86995199 DEGREE D2 = 0.00000000 DEGREE B5 = 1.40386476 ANGSTROM A4 = 118.08609758 DEGREE D3 = 0.00000000 DEGREE B6 = 1.08444592 ANGSTROM A5 = 118.36502756 DEGREE D4 = 180.00000000 DEGREE B7 = 1.08183393 ANGSTROM A6 = 120.20819028 DEGREE D5 = 180.00000000 DEGREE B8 = 1.08214659 ANGSTROM A7 = 120.52486367 DEGREE D6 = 180.00000000 DEGREE B9 = 1.08315571 ANGSTROM A8 = 119.68054066 DEGREE D7 = 180.00000000 DEGREE B10 = 1.77081452 ANGSTROM A9 = 118.79983141 DEGREE D8 = 180.00000000 DEGREE B11 = 1.33458901 ANGSTROM A10 = 95.41622672 DEGREE D9 = 180.00000000 DEGREE B12 = 1.50372649 ANGSTROM A11 = 119.20784966 DEGREE D10 = 180.00000000 DEGREE B13 = 1.09051846 ANGSTROM A12 = 110.44554519 DEGREE D11 = -59.54824591 DEGREE B14 = 1.09051846 ANGSTROM A13 = 110.44554595 DEGREE D12 = 59.54824547 DEGREE B15 = 1.08790461 ANGSTROM A14 = 112.58807467 DEGREE D13 = 180.00000000 DEGREE basis={ spd,H,aug-cc-pvtz;c spdf,c,aug-cc-pvtz;c spdf,s,aug-cc-pv(t+D)z;c sp,s,even,2,2.0} {hf} {mp2} {optg, inactive,D9} Variables initialized (658), CPU time= 0.01 sec Commands initialized (461), CPU time= 0.02 sec, 486 directives. Default parameters read. Elapsed time= 0.08 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University College Cardiff Consultants Limited, 2008 Version 2010.1 linked 15 Sep 2010 11:33:47 ********************************************************************************************************************************** LABEL * Linux-2.6.32-431.11.2.el6.x86_64/c-3-9.local(x86_64) 64 bit serial version DATE: 21-Nov-14 TIME: 10:23:34 ********************************************************************************************************************************** Patch level: 0 ********************************************************************************************************************************** Variable memory set to 1000000000 words, buffer space 230000 words ZSYMEL=NOSYM SETTING B1 = 1.39862536 ANGSTROM SETTING B2 = 1.39070365 ANGSTROM SETTING A1 = 121.95080803 DEGREE SETTING B3 = 1.39387546 ANGSTROM SETTING A2 = 119.32314390 DEGREE SETTING D1 = 0.00000000 DEGREE SETTING B4 = 1.39017582 ANGSTROM SETTING A3 = 119.86995199 DEGREE SETTING D2 = 0.00000000 DEGREE SETTING B5 = 1.40386476 ANGSTROM SETTING A4 = 118.08609758 DEGREE SETTING D3 = 0.00000000 DEGREE SETTING B6 = 1.08444592 ANGSTROM SETTING A5 = 118.36502756 DEGREE SETTING D4 = 180.00000000 DEGREE SETTING B7 = 1.08183393 ANGSTROM SETTING A6 = 120.20819028 DEGREE SETTING D5 = 180.00000000 DEGREE SETTING B8 = 1.08214659 ANGSTROM SETTING A7 = 120.52486367 DEGREE SETTING D6 = 180.00000000 DEGREE SETTING B9 = 1.08315571 ANGSTROM SETTING A8 = 119.68054066 DEGREE SETTING D7 = 180.00000000 DEGREE SETTING B10 = 1.77081452 ANGSTROM SETTING A9 = 118.79983141 DEGREE SETTING D8 = 180.00000000 DEGREE SETTING B11 = 1.33458901 ANGSTROM SETTING A10 = 95.41622672 DEGREE SETTING D9 = 180.00000000 DEGREE SETTING B12 = 1.50372649 ANGSTROM SETTING A11 = 119.20784966 DEGREE SETTING D10 = 180.00000000 DEGREE SETTING B13 = 1.09051846 ANGSTROM SETTING A12 = 110.44554519 DEGREE SETTING D11 = -59.54824591 DEGREE SETTING B14 = 1.09051846 ANGSTROM SETTING A13 = 110.44554595 DEGREE SETTING D12 = 59.54824547 DEGREE SETTING B15 = 1.08790461 ANGSTROM SETTING A14 = 112.58807467 DEGREE SETTING D13 = 180.00000000 DEGREE SETTING BASIS = USERDEF Recomputing integrals since basis changed Using spherical harmonics Library entry C S AUG-CC-PVTZ selected for orbital group 1 Library entry C P AUG-CC-PVTZ selected for orbital group 1 Library entry C D AUG-CC-PVTZ selected for orbital group 1 Library entry C F AUG-CC-PVTZ selected for orbital group 1 Library entry H S AUG-CC-PVTZ selected for orbital group 2 Library entry H P AUG-CC-PVTZ selected for orbital group 2 Library entry H D AUG-CC-PVTZ selected for orbital group 2 Library entry S S AUG-CC-PV(T+D)Z selected for orbital group 3 Even tempered S S diffuse selected for group 3 nprim= 2 centre= 0.018 ratio= 2.000 dratio= 1.000 Library entry S P AUG-CC-PV(T+D)Z selected for orbital group 3 Even tempered S P diffuse selected for group 3 nprim= 2 centre= 0.012 ratio= 2.000 dratio= 1.000 Library entry S D AUG-CC-PV(T+D)Z selected for orbital group 3 Library entry S F AUG-CC-PV(T+D)Z selected for orbital group 3 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Orientation using atomic masses Molecule type: Asymmetric top Rotational constants: 1.5179556 1.0039357 2.9113012 GHz (calculated with average atomic masses) Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.656565701 0.000000000 -0.707048630 2 C 6.00 2.727065723 0.000000000 0.935686442 3 C 6.00 2.430579246 0.000000000 3.546957677 4 C 6.00 0.003162846 0.000000000 4.569616721 5 C 6.00 -2.087015208 0.000000000 2.978216183 6 C 6.00 -1.776590495 0.000000000 0.350181260 7 H 1.00 4.610563750 0.000000000 0.128165907 8 H 1.00 4.070006402 0.000000000 4.768320307 9 H 1.00 -0.270105075 0.000000000 6.596236780 10 H 1.00 -3.970679682 0.000000000 3.779137729 11 S 16.00 0.966508970 0.000000000 -4.039018532 12 H 1.00 3.488512716 0.000000000 -4.043499826 13 C 6.00 -4.036830264 0.000000000 -1.372080132 14 H 1.00 -4.016279758 1.664597395 -2.586786874 15 H 1.00 -4.016279774 -1.664597380 -2.586786896 16 H 1.00 -5.815351342 0.000000000 -0.340892390 Bond lengths in Bohr (Angstrom) 1- 2 2.643018891 1- 6 2.652919922 1-11 3.346354472 2- 3 2.628049028 2- 7 2.049305793 (1.398625360) (1.403864760) (1.770814520) (1.390703650) (1.084445920) 3-4 2.634042881 3-8 2.044369847 4-5 2.627051574 4-9 2.044960689 5-6 2.646305171 (1.393875460) (1.081833930) (1.390175820) (1.082146590) (1.400364384) 5-10 2.046867650 6-13 2.841631243 11-12 2.522007727 13-14 2.060781231 13-15 2.060781231 (1.083155710) (1.503726490) (1.334589010) (1.090518460) (1.090518460) 13-16 2.055841770 (1.087904610) Bond angles 1- 2- 3 121.95080803 1- 2- 7 118.36502756 1- 6- 5 120.22200158 1- 6-13 119.20784966 1-11-12 95.41622672 2- 1- 6 118.08609758 2- 1-11 123.11407101 2- 3- 4 119.32314390 2-3-8 120.20819028 3-2-7 119.68416441 3-4-5 119.86995199 3-4-9 120.52486367 4- 3- 8 120.46866582 4- 5- 6 120.54799692 4- 5-10 119.68054066 5- 4- 9 119.60518434 5- 6-13 120.57014876 6- 1-11 118.79983141 6- 5-10 119.77146242 6-13-14 110.44554519 6-13-15 110.44554595 6-13-16 112.58807467 14-13-15 107.75348571 14-13-16 107.71507017 15-13-16 107.71507010 NUCLEAR CHARGE: 66 NUMBER OF PRIMITIVE AOS: 783 NUMBER OF SYMMETRY AOS: 694 NUMBER OF CONTRACTIONS: 569 ( 569A ) NUMBER OF CORE ORBITALS: 12 ( 12A ) NUMBER OF VALENCE ORBITALS: 40 ( 40A ) NUCLEAR REPULSION ENERGY 406.29898527 Eigenvalues of metric 1 0.621E-06 0.796E-06 0.118E-05 0.158E-05 0.280E-05 0.292E-05 0.389E-05 0.408E-05 Contracted 2-electron integrals neglected if value below 1.0D-13 AO integral compression algorithm 1 Integral accuracy 1.0D-13 42009.887 MB (compressed) written to integral file ( 37.5%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS:13148824695. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 165 SEGMENT LENGTH: 79999773 RECORD LENGTH: 262144 Memory used in sort: 80.29 MW SORT1 READ 14012819985. AND WROTE 8370031017. INTEGRALS IN 47978 RECORDS. CPU TIME: 367.20 SEC, REAL TIME: 653.44 SEC SORT2 READ 8370031017. AND WROTE 13148824695. INTEGRALS IN 160255 RECORDS. CPU TIME: 279.83 SEC, REAL TIME: 707.42 SEC FILE SIZES: FILE 1: 42024.2 MBYTE, FILE 4:100617.2 MBYTE, TOTAL: 142641.4 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 38918.68 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER PROGRAMS * TOTAL INT CPU TIMES * 1652.01 1651.81 REAL TIME * 2517.05 SEC DISK USED * 142.64 GB ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 33+ 33- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.32E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 33 Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -667.27721363 1295.887173 0.46413 0.00000 -0.48283 0 2 0.000D+00 0.121D-02 -667.36014215 1291.155008 -0.05183 0.00000 0.51116 1 3 0.434D-02 0.545D-03 -667.37325660 1292.987238 0.15362 0.00000 0.16503 2 4 0.160D-02 0.183D-03 -667.37561589 1292.917062 0.10453 0.00000 0.32771 3 5 0.613D-03 0.557D-04 -667.37579070 1292.682292 0.11089 0.00000 0.29588 4 6 0.156D-03 0.180D-04 -667.37582371 1292.742444 0.10560 0.00000 0.30355 5 7 0.825D-04 0.707D-05 -667.37582929 1292.729324 0.10593 0.00000 0.30262 6 8 0.275D-04 0.280D-05 -667.37583064 1292.733999 0.10645 0.00000 0.30261 7 9 0.168D-04 0.111D-05 -667.37583084 1292.732991 0.10547 0.00000 0.30247 8 10 0.534D-05 0.598D-06 -667.37583091 1292.733629 0.10584 0.00000 0.30270 9 11 0.303D-05 0.266D-06 -667.37583093 1292.733518 0.10567 0.00000 0.30275 9 12 0.162D-05 0.984D-07 -667.37583093 1292.733556 0.10567 0.00000 0.30280 9 13 0.706D-06 0.329D-07 -667.37583093 1292.733583 0.10566 0.00000 0.30280 0 Final occupancy: 33 !RHF STATE 1.1 Energy -667.375830928341 Nuclear energy 406.29898527 One-electron energy -1720.04160754 Two-electron energy 646.36679135 Virial quotient -1.00059918 !RHF STATE 1.1 Dipole moment 0.10566206 0.00000000 0.30279898 Dipole moment /Debye 0.26854858 0.00000000 0.76958783 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -91.968099 -11.272409 -11.248236 -11.241995 -11.237842 -11.236660 -11.234722 -11.224206 -8.968989 -6.650441 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -6.649378 -6.648339 -1.167512 -1.062986 -1.042991 -0.961599 -0.926899 -0.826074 -0.792266 -0.686585 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.652850 -0.630339 -0.585456 -0.578978 -0.571511 -0.545088 -0.523773 -0.504241 -0.493119 -0.463901 31.1 32.1 33.1 34.1 35.1 -0.416567 -0.334976 -0.304982 0.014907 0.017379 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 38918.68 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER 2 3 7.08 700 1000 2100 GEOM BASIS RHF PROGRAMS * TOTAL HF INT CPU TIMES * 5427.48 3775.47 1651.81 REAL TIME * 6566.11 SEC DISK USED * 142.64 GB ********************************************************************************************************************************** 1PROGRAM * MP2 (Closed-shell) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-12 THRDEN = 1.00D-08 Number of core orbitals: 12 ( 12 ) Number of closed-shell orbitals: 21 ( 21 ) Number of external orbitals: 536 ( 536 ) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 21 Number of N-2 electron functions: 231 Number of singly external CSFs: 11256 Number of doubly external CSFs: 63354396 Total number of CSFs: 63365653 Length of J-op integral file: 0.00 MB Length of K-op integral file: 22.26 MB Integral transformation finished. Total CPU:1263.97 sec, npass= 1 Memory used: 127.67 MW Memory needed for MP2: 1.57 MW SCS-MP2 correlation energy: -1.306333325021 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -668.682164253359 Reference energy -667.375830928338 MP2 singlet pair energy -0.832164492689 MP2 triplet pair energy -0.494575607884 MP2 correlation energy -1.326740100573 !MP2 total energy -668.702571028911 KEXT needed 1 integral passes. Memory used: 152.95 MW CPU time: 6291.26 sec Starting Coupled-perturbed Hartree-Fock, convergence threshold= 1.0D-06 ITER MIC DIIS VAR VARC CPU 1 0 1 0.85D-01 0.42D-02 276.78 2 7 2 0.10D-02 0.54D-03 524.28 3 4 3 0.12D-03 0.31D-04 805.78 4 4 4 0.13D-04 0.44D-05 1072.35 5 3 5 0.15D-05 0.35D-06 1345.32 6 1 6 0.37D-06 0.42D-07 1621.73 CPHF convergence reached in 6 macroiterations and 19 microiterations. Accuracy: 3.7282D-07 CPHF solution written to record 4101.2 Dipole moments (unrelaxed): 0.10163511 0.00000000 0.29703916 Orbital relaxation contribution: -0.00207082 0.00000000 -0.07039299 !MP2 dipole moments: 0.09956429 0.00000000 0.22664617 CPU-time for density and lagrangian: 320.50 sec CPU-time for coupled-perturbed hartree-fock: 1622.00 sec MP2 Gradient info saved on record 5200.1 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 40361.56 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 5200 MP2 2 5 18.75 700 1000 2100 4100 4101 GEOM BASIS RHF CPHF CPHF PROGRAMS * TOTAL MP2 HF INT CPU TIMES * 15250.51 9823.01 3775.47 1651.81 REAL TIME * 16578.95 SEC DISK USED * 142.64 GB ********************************************************************************************************************************** PROGRAM * OPT (Geometry optimization) Authors: F. Eckert and H.-J. Werner BFGS update of hessian *** Long output written to logfile /users/bm2855/o-YPhSH/relaxed_potentials/2me_phsh/optg/180_bew_opt.log *** Geometry optimization using default procedure for command MP2 Inactive variables: D9 Active variables: B1 B2 A1 B3 A2 D1 B4 A3 D2 B5 A4 D3 B6 A5 D4 B7 A6 D5 B8 A7 D6 B9 A8 D7 B10 A9 D8 B11 A10 B12 A11 D10 B13 A12 D11 B14 A13 D12 B15 A14 D13 Geometry written to block 1 of record 700 Making model hessian for Z-matrix coordinates Quadratic Steepest Descent - Minimum Search Optimization point 1 Variable Last Current Next Gradient Hessian E(MP2) / Hartree 0.00000000 -668.70257103 0.00000000 B1 / ANGSTROM 0.00000000 1.39862536 1.40017443 -0.00767504 3.59006840 B2 / ANGSTROM 0.00000000 1.39070365 1.39024346 0.00923386 4.82496740 A1 / DEGREE 0.00000000 121.95080803 120.64089220 0.00027201 0.00444619 B3 / ANGSTROM 0.00000000 1.39387546 1.39373780 0.01424950 3.32450598 A2 / DEGREE 0.00000000 119.32314390 119.87772887 0.00041799 0.00444471 D1 / DEGREE 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 B4 / ANGSTROM 0.00000000 1.39017582 1.39220836 0.00102028 3.30341391 A3 / DEGREE 0.00000000 119.86995199 119.50559964 0.00048222 0.00146128 D2 / DEGREE 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 B5 / ANGSTROM 0.00000000 1.40386476 1.40592871 -0.01551803 3.65224002 A4 / DEGREE 0.00000000 118.08609758 119.87773714 -0.00038639 0.00163110 D3 / DEGREE 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 B6 / ANGSTROM 0.00000000 1.08444592 1.08449686 -0.00028963 1.76644968 A5 / DEGREE 0.00000000 118.36502756 119.58908322 -0.00006149 0.00010828 D4 / DEGREE 0.00000000 180.00000000 180.00000000 0.00000000 0.00000000 B7 / ANGSTROM 0.00000000 1.08183393 1.08166271 0.00038496 1.77923752 A6 / DEGREE 0.00000000 120.20819028 119.61346732 0.00003206 0.00010272 D5 / DEGREE 0.00000000 180.00000000 180.00000000 0.00000000 0.00000000 B8 / ANGSTROM 0.00000000 1.08214659 1.08228768 -0.00032379 1.77784357 A7 / DEGREE 0.00000000 120.52486367 120.40167360 0.00003150 0.00010276 D6 / DEGREE 0.00000000 180.00000000 180.00000000 0.00000000 0.00000000 B9 / ANGSTROM 0.00000000 1.08315571 1.08297505 0.00045593 1.77460767 A8 / DEGREE 0.00000000 119.68054066 119.87240003 -0.00006847 0.00010243 D7 / DEGREE 0.00000000 180.00000000 180.00000000 0.00000000 0.00000000 B10 / ANGSTROM 0.00000000 1.77081452 1.77066359 0.00803794 3.02563702 A9 / DEGREE 0.00000000 118.79983141 117.83789648 0.00001410 0.00043716 D8 / DEGREE 0.00000000 180.00000000 180.00000000 0.00000000 0.00000000 B11 / ANGSTROM 0.00000000 1.33458901 1.33497815 -0.00062467 1.63531008 A10 / DEGREE 0.00000000 95.41622672 95.25671049 0.00000812 0.00006491 B12 / ANGSTROM 0.00000000 1.50372649 1.50211111 0.00189163 1.81299945 A11 / DEGREE 0.00000000 119.20784966 120.11378823 -0.00002892 0.00024815 D10 / DEGREE 0.00000000 180.00000000 180.00000000 0.00000000 0.00000000 B13 / ANGSTROM 0.00000000 1.09051846 1.09190187 -0.00240904 1.73856141 A12 / DEGREE 0.00000000 110.44554519 110.82744731 -0.00002230 0.00007704 D11 / DEGREE 0.00000000 -59.54824591 -59.45471191 -0.00003612 0.00006563 B14 / ANGSTROM 0.00000000 1.09051846 1.09190187 -0.00240904 1.73856141 A13 / DEGREE 0.00000000 110.44554595 110.82744697 -0.00002230 0.00007704 D12 / DEGREE 0.00000000 59.54824547 59.45471293 0.00003612 0.00006563 B15 / ANGSTROM 0.00000000 1.08790461 1.08837326 -0.00071144 1.73981642 A14 / DEGREE 0.00000000 112.58807467 111.20251453 0.00009998 0.00007317 D13 / DEGREE 0.00000000 180.00000000 180.00000000 0.00000000 0.00000000 Convergence: 0.00000000 (line search) 0.05913782 0.04837698 (total) Optimization point 2 Variable Last Current Next Gradient Hessian E(MP2) / Hartree -668.70257103 -668.70338303 0.00000000 B1 / ANGSTROM 1.39862536 1.40017443 1.39910075 0.00301510 3.64230667 B2 / ANGSTROM 1.39070365 1.39024346 1.39100472 0.00043562 4.85568896 A1 / DEGREE 121.95080803 120.64089220 120.20594711 0.00009014 0.00453660 B3 / ANGSTROM 1.39387546 1.39373780 1.39353360 0.00218371 3.30325580 A2 / DEGREE 119.32314390 119.87772887 120.03825744 0.00007644 0.00445808 D1 / DEGREE 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 B4 / ANGSTROM 1.39017582 1.39220836 1.39255261 -0.00052976 3.32822962 A3 / DEGREE 119.86995199 119.50559964 119.45467278 0.00006702 0.00145042 D2 / DEGREE 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 B5 / ANGSTROM 1.40386476 1.40592871 1.40574598 -0.00026900 3.64625532 A4 / DEGREE 118.08609758 119.87773714 120.42674817 -0.00004846 0.00165365 D3 / DEGREE 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 B6 / ANGSTROM 1.08444592 1.08449686 1.08363922 0.00118681 1.76735309 A5 / DEGREE 118.36502756 119.58908322 119.91448720 -0.00000777 0.00010774 D4 / DEGREE 180.00000000 180.00000000 180.00000000 0.00000000 0.00000000 B7 / ANGSTROM 1.08183393 1.08166271 1.08202477 -0.00051905 1.78111661 A6 / DEGREE 120.20819028 119.61346732 119.51250412 0.00000063 0.00010315 D5 / DEGREE 180.00000000 180.00000000 180.00000000 0.00000000 0.00000000 B8 / ANGSTROM 1.08214659 1.08228768 1.08194733 0.00048935 1.77729912 A7 / DEGREE 120.52486367 120.40167360 120.37355173 0.00000379 0.00010227 D6 / DEGREE 180.00000000 180.00000000 180.00000000 0.00000000 0.00000000 B9 / ANGSTROM 1.08315571 1.08297505 1.08362842 -0.00094708 1.77780784 A8 / DEGREE 119.68054066 119.87240003 119.87047899 -0.00000433 0.00010312 D7 / DEGREE 180.00000000 180.00000000 180.00000000 0.00000000 0.00000000 B10 / ANGSTROM 1.77081452 1.77066359 1.76992359 0.00398824 2.99302990 A9 / DEGREE 118.79983141 117.83789648 117.52206894 0.00001020 0.00042751 D8 / DEGREE 180.00000000 180.00000000 180.00000000 0.00000000 0.00000000 B11 / ANGSTROM 1.33458901 1.33497815 1.33503900 -0.00007708 1.63293388 A10 / DEGREE 95.41622672 95.25671049 95.58362541 -0.00001808 0.00006585 B12 / ANGSTROM 1.50372649 1.50211111 1.49999696 0.00280499 1.81900218 A11 / DEGREE 119.20784966 120.11378823 120.49309914 -0.00002239 0.00024712 D10 / DEGREE 180.00000000 180.00000000 180.00000000 0.00000000 0.00000000 B13 / ANGSTROM 1.09051846 1.09190187 1.09224732 -0.00042499 1.73051317 A12 / DEGREE 110.44554519 110.82744731 110.92272869 -0.00000310 0.00007639 D11 / DEGREE -59.54824591 -59.45471191 -59.51755475 -0.00000071 0.00006560 B14 / ANGSTROM 1.09051846 1.09190187 1.09224732 -0.00042499 1.73051317 A13 / DEGREE 110.44554595 110.82744697 110.92272807 -0.00000310 0.00007639 D12 / DEGREE 59.54824547 59.45471293 59.51755502 0.00000071 0.00006560 B15 / ANGSTROM 1.08790461 1.08837326 1.08838338 0.00004009 1.73825331 A14 / DEGREE 112.58807467 111.20251453 110.80213005 0.00002020 0.00007159 D13 / DEGREE 180.00000000 180.00000000 180.00000000 0.00000000 0.00000000 Convergence: 0.00000000 (line search) 0.01969556 0.00920132 (total) Optimization point 3 Variable Last Current Next Gradient Hessian E(MP2) / Hartree -668.70338303 -668.70343949 0.00000000 B1 / ANGSTROM 1.40017443 1.39910075 1.39829596 0.00187360 3.57171949 B2 / ANGSTROM 1.39024346 1.39100472 1.39146599 -0.00110706 4.88189621 A1 / DEGREE 120.64089220 120.20594711 120.17906505 -0.00000907 0.00459781 B3 / ANGSTROM 1.39373780 1.39353360 1.39334923 0.00004280 3.31114155 A2 / DEGREE 119.87772887 120.03825744 120.01721873 -0.00001272 0.00450108 D1 / DEGREE 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 B4 / ANGSTROM 1.39220836 1.39255261 1.39261696 -0.00010772 3.33285793 A3 / DEGREE 119.50559964 119.45467278 119.46994361 -0.00001336 0.00148249 D2 / DEGREE 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 B5 / ANGSTROM 1.40592871 1.40574598 1.40539582 0.00169507 3.68810374 A4 / DEGREE 119.87773714 120.42674817 120.50426137 -0.00000440 0.00166478 D3 / DEGREE 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 B6 / ANGSTROM 1.08449686 1.08363922 1.08324523 0.00053863 1.76250759 A5 / DEGREE 119.58908322 119.91448720 119.92933992 0.00000117 0.00010832 D4 / DEGREE 180.00000000 180.00000000 180.00000000 0.00000000 0.00000000 B7 / ANGSTROM 1.08166271 1.08202477 1.08219650 -0.00024445 1.77737748 A6 / DEGREE 119.61346732 119.51250412 119.55548307 -0.00000342 0.00010320 D5 / DEGREE 180.00000000 180.00000000 180.00000000 0.00000000 0.00000000 B8 / ANGSTROM 1.08228768 1.08194733 1.08182556 0.00016483 1.77793393 A7 / DEGREE 120.40167360 120.37355173 120.35687815 0.00000024 0.00010234 D6 / DEGREE 180.00000000 180.00000000 180.00000000 0.00000000 0.00000000 B9 / ANGSTROM 1.08297505 1.08362842 1.08386305 -0.00031887 1.76998352 A8 / DEGREE 119.87240003 119.87047899 119.83291815 0.00000434 0.00010376 D7 / DEGREE 180.00000000 180.00000000 180.00000000 0.00000000 0.00000000 B10 / ANGSTROM 1.77066359 1.76992359 1.76915023 0.00240221 2.86923027 A9 / DEGREE 117.83789648 117.52206894 117.44516739 0.00001358 0.00043032 D8 / DEGREE 180.00000000 180.00000000 180.00000000 0.00000000 0.00000000 B11 / ANGSTROM 1.33497815 1.33503900 1.33501400 0.00004607 1.63261395 A10 / DEGREE 95.25671049 95.58362541 95.65466715 -0.00000333 0.00006519 B12 / ANGSTROM 1.50211111 1.49999696 1.49937274 0.00080968 1.79656435 A11 / DEGREE 120.11378823 120.49309914 120.56956652 -0.00000035 0.00024792 D10 / DEGREE 180.00000000 180.00000000 180.00000000 0.00000000 0.00000000 B13 / ANGSTROM 1.09190187 1.09224732 1.09223320 0.00007355 1.72975329 A12 / DEGREE 110.82744731 110.92272869 110.97659048 -0.00000330 0.00007635 D11 / DEGREE -59.45471191 -59.51755475 -59.54345369 0.00000128 0.00006560 B14 / ANGSTROM 1.09190187 1.09224732 1.09223320 0.00007355 1.72975328 A13 / DEGREE 110.82744697 110.92272807 110.97659081 -0.00000330 0.00007635 D12 / DEGREE 59.45471293 59.51755502 59.54345382 -0.00000128 0.00006560 B15 / ANGSTROM 1.08837326 1.08838338 1.08834816 0.00006500 1.73854297 A14 / DEGREE 111.20251453 110.80213005 110.76523367 -0.00000110 0.00007288 D13 / DEGREE 180.00000000 180.00000000 180.00000000 0.00000000 0.00000000 Convergence: 0.00000000 (line search) 0.00438208 0.00252130 (total) Optimization point 4 Variable Last Current Next Gradient Hessian E(MP2) / Hartree -668.70343949 -668.70344451 0.00000000 B1 / ANGSTROM 1.39910075 1.39829596 1.39773885 0.00069829 3.39609573 B2 / ANGSTROM 1.39100472 1.39146599 1.39173919 -0.00047039 4.80053227 A1 / DEGREE 120.20594711 120.17906505 120.19576821 -0.00000944 0.00458690 B3 / ANGSTROM 1.39353360 1.39334923 1.39324050 -0.00017075 3.32246514 A2 / DEGREE 120.03825744 120.01721873 119.98862777 -0.00001049 0.00448104 D1 / DEGREE 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 B4 / ANGSTROM 1.39255261 1.39261696 1.39266262 -0.00006633 3.33138870 A3 / DEGREE 119.45467278 119.46994361 119.48699115 -0.00001095 0.00146029 D2 / DEGREE 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 B5 / ANGSTROM 1.40574598 1.40539582 1.40514132 0.00097232 3.41311995 A4 / DEGREE 120.42674817 120.50426137 120.51492235 0.00000213 0.00167208 D3 / DEGREE 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 B6 / ANGSTROM 1.08363922 1.08324523 1.08309968 0.00005846 1.77492399 A5 / DEGREE 119.91448720 119.92933992 119.91600553 0.00000075 0.00010835 D4 / DEGREE 180.00000000 180.00000000 180.00000000 0.00000000 0.00000000 B7 / ANGSTROM 1.08202477 1.08219650 1.08224426 -0.00001065 1.78011318 A6 / DEGREE 119.51250412 119.55548307 119.58759335 -0.00000091 0.00010288 D5 / DEGREE 180.00000000 180.00000000 180.00000000 0.00000000 0.00000000 B8 / ANGSTROM 1.08194733 1.08182556 1.08179772 -0.00000216 1.78093920 A7 / DEGREE 120.37355173 120.35687815 120.35349642 -0.00000064 0.00010256 D6 / DEGREE 180.00000000 180.00000000 180.00000000 0.00000000 0.00000000 B9 / ANGSTROM 1.08362842 1.08386305 1.08393704 -0.00001939 1.77429231 A8 / DEGREE 119.87047899 119.83291815 119.80972599 0.00000198 0.00010234 D7 / DEGREE 180.00000000 180.00000000 180.00000000 0.00000000 0.00000000 B10 / ANGSTROM 1.76992359 1.76915023 1.76819491 0.00160692 2.22467944 A9 / DEGREE 117.52206894 117.44516739 117.39907020 0.00001080 0.00040826 D8 / DEGREE 180.00000000 180.00000000 180.00000000 0.00000000 0.00000000 B11 / ANGSTROM 1.33503900 1.33501400 1.33499435 0.00002011 1.63261986 A10 / DEGREE 95.58362541 95.65466715 95.68780658 -0.00000065 0.00006535 B12 / ANGSTROM 1.49999696 1.49937274 1.49905240 0.00023266 1.78251145 A11 / DEGREE 120.49309914 120.56956652 120.58607402 0.00000442 0.00025327 D10 / DEGREE 180.00000000 180.00000000 180.00000000 0.00000000 0.00000000 B13 / ANGSTROM 1.09224732 1.09223320 1.09220978 0.00003974 1.72933594 A12 / DEGREE 110.92272869 110.97659048 111.00551134 -0.00000090 0.00007620 D11 / DEGREE -59.51755475 -59.54345369 -59.55449245 0.00000047 0.00006548 B14 / ANGSTROM 1.09224732 1.09223320 1.09220978 0.00003974 1.72933589 A13 / DEGREE 110.92272807 110.97659081 111.00551225 -0.00000090 0.00007620 D12 / DEGREE 59.51755502 59.54345382 59.55449240 -0.00000047 0.00006548 B15 / ANGSTROM 1.08838338 1.08834816 1.08835563 -0.00001305 1.73953319 A14 / DEGREE 110.80213005 110.76523367 110.77122166 -0.00000172 0.00007290 D13 / DEGREE 180.00000000 180.00000000 180.00000000 0.00000000 0.00000000 Convergence: 0.00000000 (line search) 0.00283643 0.00166096 (total) Optimization point 5 Variable Last Current Next Gradient Hessian E(MP2) / Hartree -668.70344451 -668.70344638 0.00000000 B1 / ANGSTROM 1.39829596 1.39773885 1.39767065 -0.00018220 3.57656440 B2 / ANGSTROM 1.39146599 1.39173919 1.39174866 0.00012551 4.88123434 A1 / DEGREE 120.17906505 120.19576821 120.20771639 -0.00000117 0.00458480 B3 / ANGSTROM 1.39334923 1.39324050 1.39323723 -0.00009403 3.31640287 A2 / DEGREE 120.01721873 119.98862777 119.98283220 -0.00000082 0.00448543 D1 / DEGREE 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 B4 / ANGSTROM 1.39261696 1.39266262 1.39268017 -0.00002166 3.32978339 A3 / DEGREE 119.46994361 119.48699115 119.48995720 -0.00000111 0.00146332 D2 / DEGREE 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 B5 / ANGSTROM 1.40539582 1.40514132 1.40510333 0.00016439 3.38707308 A4 / DEGREE 120.50426137 120.51492235 120.50218216 0.00000308 0.00167049 D3 / DEGREE 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 B6 / ANGSTROM 1.08324523 1.08309968 1.08314730 -0.00014860 1.79345970 A5 / DEGREE 119.92933992 119.91600553 119.90938031 -0.00000012 0.00010859 D4 / DEGREE 180.00000000 180.00000000 180.00000000 0.00000000 0.00000000 B7 / ANGSTROM 1.08219650 1.08224426 1.08221412 0.00007512 1.78304065 A6 / DEGREE 119.55548307 119.58759335 119.58831382 0.00000068 0.00010368 D5 / DEGREE 180.00000000 180.00000000 180.00000000 0.00000000 0.00000000 B8 / ANGSTROM 1.08182556 1.08179772 1.08182201 -0.00005586 1.78237353 A7 / DEGREE 120.35687815 120.35349642 120.35776600 -0.00000044 0.00010246 D6 / DEGREE 180.00000000 180.00000000 180.00000000 0.00000000 0.00000000 B9 / ANGSTROM 1.08386305 1.08393704 1.08390319 0.00009447 1.77947899 A8 / DEGREE 119.83291815 119.80972599 119.80959960 -0.00000034 0.00010337 D7 / DEGREE 180.00000000 180.00000000 180.00000000 0.00000000 0.00000000 B10 / ANGSTROM 1.76915023 1.76819491 1.76759515 0.00079078 1.65694567 A9 / DEGREE 117.44516739 117.39907020 117.38286719 0.00000642 0.00037874 D8 / DEGREE 180.00000000 180.00000000 180.00000000 0.00000000 0.00000000 B11 / ANGSTROM 1.33501400 1.33499435 1.33499871 -0.00001174 1.63305678 A10 / DEGREE 95.65466715 95.68780658 95.69722770 0.00000008 0.00006556 B12 / ANGSTROM 1.49937274 1.49905240 1.49903871 -0.00007748 1.80854480 A11 / DEGREE 120.56956652 120.58607402 120.56887607 0.00000504 0.00024746 D10 / DEGREE 180.00000000 180.00000000 180.00000000 0.00000000 0.00000000 B13 / ANGSTROM 1.09223320 1.09220978 1.09221107 -0.00001023 1.73003166 A12 / DEGREE 110.97659048 111.00551134 111.00570549 0.00000061 0.00007701 D11 / DEGREE -59.54345369 -59.55449245 -59.55339593 -0.00000010 0.00006552 B14 / ANGSTROM 1.09223320 1.09220978 1.09221107 -0.00001023 1.73003177 A13 / DEGREE 110.97659081 111.00551225 111.00570546 0.00000061 0.00007701 D12 / DEGREE 59.54345382 59.55449240 59.55339530 0.00000010 0.00006552 B15 / ANGSTROM 1.08834816 1.08835563 1.08837380 -0.00002790 1.73955056 A14 / DEGREE 110.76523367 110.77122166 110.78211787 -0.00000063 0.00007250 D13 / DEGREE 180.00000000 180.00000000 180.00000000 0.00000000 0.00000000 Convergence: 0.00000000 (line search) 0.00129853 0.00069221 (total) Optimization point 6 Variable Last Current Next Gradient Hessian E(MP2) / Hartree -668.70344638 -668.70344686 0.00000000 B1 / ANGSTROM 1.39773885 1.39767065 1.39777984 -0.00030335 3.56548039 B2 / ANGSTROM 1.39173919 1.39174866 1.39167732 0.00022365 4.88186078 A1 / DEGREE 120.19576821 120.20771639 120.21161056 0.00000259 0.00461459 B3 / ANGSTROM 1.39324050 1.39323723 1.39326597 -0.00001374 3.31932868 A2 / DEGREE 119.98862777 119.98283220 119.98751402 0.00000281 0.00451470 D1 / DEGREE 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 B4 / ANGSTROM 1.39266262 1.39268017 1.39268608 -0.00000942 3.32903063 A3 / DEGREE 119.48699115 119.48995720 119.48727342 0.00000239 0.00149004 D2 / DEGREE 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 B5 / ANGSTROM 1.40514132 1.40510333 1.40514706 -0.00008946 3.49981212 A4 / DEGREE 120.51492235 120.50218216 120.48801224 0.00000238 0.00165832 D3 / DEGREE 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 B6 / ANGSTROM 1.08309968 1.08314730 1.08322591 -0.00010294 1.76778168 A5 / DEGREE 119.91600553 119.90938031 119.90806250 -0.00000022 0.00010859 D4 / DEGREE 180.00000000 180.00000000 180.00000000 0.00000000 0.00000000 B7 / ANGSTROM 1.08224426 1.08221412 1.08217975 0.00004294 1.77785564 A6 / DEGREE 119.58759335 119.58831382 119.57932577 0.00000060 0.00010306 D5 / DEGREE 180.00000000 180.00000000 180.00000000 0.00000000 0.00000000 B8 / ANGSTROM 1.08179772 1.08182201 1.08184741 -0.00002991 1.77952068 A7 / DEGREE 120.35349642 120.35776600 120.36159864 -0.00000005 0.00010255 D6 / DEGREE 180.00000000 180.00000000 180.00000000 0.00000000 0.00000000 B9 / ANGSTROM 1.08393704 1.08390319 1.08385674 0.00005973 1.77020748 A8 / DEGREE 119.80972599 119.80959960 119.81692856 -0.00000073 0.00010356 D7 / DEGREE 180.00000000 180.00000000 180.00000000 0.00000000 0.00000000 B10 / ANGSTROM 1.76819491 1.76759515 1.76714015 0.00032933 1.29189812 A9 / DEGREE 117.39907020 117.38286719 117.37266500 0.00000344 0.00034307 D8 / DEGREE 180.00000000 180.00000000 180.00000000 0.00000000 0.00000000 B11 / ANGSTROM 1.33499435 1.33499871 1.33501509 -0.00001776 1.63293064 A10 / DEGREE 95.68780658 95.69722770 95.70329586 0.00000001 0.00006562 B12 / ANGSTROM 1.49905240 1.49903871 1.49911190 -0.00009904 1.80165555 A11 / DEGREE 120.58607402 120.56887607 120.54536225 0.00000313 0.00022134 D10 / DEGREE 180.00000000 180.00000000 180.00000000 0.00000000 0.00000000 B13 / ANGSTROM 1.09220978 1.09221107 1.09221976 -0.00001484 1.72993650 A12 / DEGREE 111.00551134 111.00570549 110.99730561 0.00000068 0.00007651 D11 / DEGREE -59.55449245 -59.55339593 -59.54965101 -0.00000015 0.00006551 B14 / ANGSTROM 1.09220978 1.09221107 1.09221976 -0.00001484 1.72993645 A13 / DEGREE 111.00551225 111.00570546 110.99730581 0.00000068 0.00007651 D12 / DEGREE 59.55449240 59.55339530 59.54965177 0.00000015 0.00006551 B15 / ANGSTROM 1.08835563 1.08837380 1.08838540 -0.00001016 1.73910671 A14 / DEGREE 110.77122166 110.78211787 110.78988133 -0.00000004 0.00007276 D13 / DEGREE 180.00000000 180.00000000 180.00000000 0.00000000 0.00000000 Convergence: 0.00000000 (line search) 0.00112660 0.00049267 (total) END OF GEOMETRY OPTIMIZATION. TOTAL CPU: 108314.9 SEC ITER. ENERGY(OLD) ENERGY(NEW) DE GRADMAX GRADNORM GRADRMS STEPMAX STEPLEN STEPRMS 1 -668.70257103 -668.70338303 -0.00081200 0.02762927 0.04837698 0.00117993 0.03127001 0.05913782 0.00144239 2 -668.70338303 -668.70343949 -0.00005646 0.00516466 0.00920132 0.00022442 0.00958205 0.01969556 0.00048038 3 -668.70343949 -668.70344451 -0.00000502 0.00127119 0.00252130 0.00006150 0.00152082 0.00438208 0.00010688 4 -668.70344451 -668.70344638 -0.00000187 0.00085034 0.00166096 0.00004051 0.00180529 0.00283643 0.00006918 5 -668.70344638 -668.70344686 -0.00000048 0.00041846 0.00069221 0.00001688 0.00113337 0.00129853 0.00003167 6 -668.70344686 -668.70344705 -0.00000019 0.00019719 0.00049267 0.00001202 0.00085984 0.00112660 0.00002748 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 40691.50 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 5200 MP2 2 6 20.05 700 1000 2100 4100 4101 9001 GEOM BASIS RHF CPHF CPHF DEN_MP2 PROGRAMS * TOTAL OPTG MP2 HF INT CPU TIMES * 123565.41 108314.88 9823.01 3775.47 1651.81 REAL TIME * 132770.27 SEC DISK USED * 148.03 GB ********************************************************************************************************************************** OPTG(MP2) MP2 HF-SCF -668.70344705 -668.70257103 -667.37583093 ********************************************************************************************************************************** Variable memory released