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Merge pull request #131 from langner/master
MOPAC: adding file attached to issue cclib/cclib#763
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‎MOPAC/MOPAC2016/fa_from_issue_763.out‎

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*******************************************************************************
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** Site#: 32791 For non-commercial use only Version 19.179L 64BITS **
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*******************************************************************************
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** Cite this program as: MOPAC2016, Version: 19.179L, James J. P. Stewart, **
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** Stewart Computational Chemistry, web: HTTP://OpenMOPAC.net. Days left: 320**
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*******************************************************************************
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** **
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** MOPAC2016 **
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** **
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*******************************************************************************
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PM6 CALCULATION RESULTS
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*******************************************************************************
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* CALCULATION DONE: Mon Aug 12 10:11:30 2019 *
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* PM6 - The PM6 Hamiltonian to be used
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* T= - A TIME OF 172800.0 SECONDS REQUESTED
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* DUMP=N - RESTART FILE WRITTEN EVERY 7200.000 SECONDS
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*******************************************************************************
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PM6
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Formaldehyde
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All coordinates are Cartesian
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ATOM CHEMICAL X Y Z
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NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS)
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1 O 0.00000000 0.00000000 0.00000000
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2 C 1.21000000 * 0.00000000 0.00000000
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3 H 1.79000000 * 0.93000000 * 0.00000000
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4 H 1.79000000 * -0.93000000 * 0.00000000
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CARTESIAN COORDINATES
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NO. ATOM X Y Z
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1 O 0.0000 0.0000 0.0000
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2 C 1.2100 0.0000 0.0000
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3 H 1.7900 0.9300 0.0000
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4 H 1.7900 -0.9300 0.0000
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General Reference for PM6:
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"Optimization of Parameters for Semiempirical Methods V: Modification of NDDO Approximations
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and Application to 70 Elements", J. J. P. Stewart, J. Mol. Mod., 13, 1173-1213 (2007)
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URL: http://www.springerlink.com/content/ar33482301010477/fulltext.pdf
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Empirical Formula: C H2 O = 4 atoms
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MOLECULAR POINT GROUP : C2v
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RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 6
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Geometry optimization using EF
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DIAGONAL MATRIX USED AS START HESSIAN
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CYCLE: 1 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 1.448 HEAT: -20.69535
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CYCLE: 2 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 0.556 HEAT: -20.69694
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GRADIENT = 0.55627 IS LESS THAN CUTOFF = 1.00000
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-------------------------------------------------------------------------------
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PM6
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Formaldehyde
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All coordinates are Cartesian
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GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
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SCF FIELD WAS ACHIEVED
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PM6 CALCULATION
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MOPAC2016 (Version: 19.179L)
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Mon Aug 12 10:11:30 2019
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No. of days remaining = 320
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FINAL HEAT OF FORMATION = -20.69694 KCAL/MOL = -86.59602 KJ/MOL
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TOTAL ENERGY = -440.23216 EV
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ELECTRONIC ENERGY = -825.85319 EV POINT GROUP: C2v
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CORE-CORE REPULSION = 385.62104 EV
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COSMO AREA = 60.76 SQUARE ANGSTROMS
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COSMO VOLUME = 42.59 CUBIC ANGSTROMS
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GRADIENT NORM = 0.55627 = 0.27814 PER ATOM
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IONIZATION POTENTIAL = 10.204677 EV
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HOMO LUMO ENERGIES (EV) = -10.205 0.032
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NO. OF FILLED LEVELS = 6
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MOLECULAR WEIGHT = 30.0262
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MOLECULAR DIMENSIONS (Angstroms)
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Atom Atom Distance
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H 3 O 1 2.01835
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H 4 O 1 1.65229
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O 1 C 2 0.00000
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SCF CALCULATIONS = 3
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WALL-CLOCK TIME = 0.055 SECONDS
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COMPUTATION TIME = 0.018 SECONDS
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ATOM CHEMICAL X Y Z
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NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS)
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1 O 0.00000000 0.00000000 0.00000000
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2 C 1.21065591 * 0.00000000 0.00000000
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3 H 1.79071041 * 0.93117273 * 0.00000000
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4 H 1.79068800 * -0.93117273 * 0.00000000
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CARTESIAN COORDINATES
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1 O 0.000000000 0.000000000 0.000000000
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2 C 1.210655911 0.000000000 0.000000000
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3 H 1.790710411 0.931172726 0.000000000
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4 H 1.790688001 -0.931172726 0.000000000
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Empirical Formula: C H2 O = 4 atoms
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MOLECULAR POINT GROUP : C2v
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EIGENVALUES
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-32.00977 -23.55734 -17.18544 -15.13590 -14.76134 -10.20468 0.03241 4.08971
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4.45646 4.74859
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NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
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ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop
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1 O -0.422858 6.4229 1.85375 4.56910
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2 C 0.236611 3.7634 1.14508 2.61831
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3 H 0.093124 0.9069 0.90688
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4 H 0.093123 0.9069 0.90688
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DIPOLE X Y Z TOTAL
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POINT-CHG. 2.978 0.000 0.000 2.978
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HYBRID -0.161 -0.000 -0.000 0.161
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SUM 2.817 0.000 -0.000 2.817
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ATOMIC ORBITAL ELECTRON POPULATIONS
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Atom s px py pz
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1 O 1.85375 1.29072 1.93531 1.34308
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2 C 1.14508 0.89773 1.06366 0.65692
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3 H 0.90688
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4 H 0.90688
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**********************
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* *
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* JOB ENDED NORMALLY *
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* *
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**********************
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TOTAL JOB TIME: 0.05 SECONDS
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== MOPAC DONE ==

‎regressionfiles.txt‎

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Molpro/Molpro2012/stopiter_molpro_hf.out
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Molpro/Molpro2012/trithiolane_polar.out
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MOPAC/MOPAC2016/9S3_uuu_Cs_cation_freq_PM7.out
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MOPAC/MOPAC2016/fa_from_issue_763.out
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NWChem/NWChem6.0/dvb_gopt_hf_unconverged.out
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NWChem/NWChem6.0/dvb_sp_hf_moments_only_octupole.out
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NWChem/NWChem6.0/dvb_sp_hf_moments_only_quadrupole.out

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