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SUMMARY OF PM7 CALCULATION, Site No: 6541
MOPAC2016 (Version: 16.093M)
Fri Apr 8 16:55:29 2016
No. of days remaining = 360
Empirical Formula: C6 H6 = 12 atoms
LARGE CHARGE=0 SINGLET PM7
Title
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 22.95653 KCAL/MOL = 96.05011 KJ/MOL
TOTAL ENERGY = -817.56195 EV
ELECTRONIC ENERGY = -3251.13649 EV
CORE-CORE REPULSION = 2433.57454 EV
GRADIENT NORM = 0.29241
DIPOLE = 0.00001 DEBYE POINT GROUP: D6h
NO. OF FILLED LEVELS = 15
IONIZATION POTENTIAL = 9.823659 EV
HOMO LUMO ENERGIES (EV) = -9.824 0.236
MOLECULAR WEIGHT = 78.1134
COSMO AREA = 119.70 SQUARE ANGSTROMS
COSMO VOLUME = 108.60 CUBIC ANGSTROMS
MOLECULAR DIMENSIONS (Angstroms)
Atom Atom Distance
H 12 H 9 4.96390
H 10 H 8 4.29866
C 3 H 11 0.00000
SCF CALCULATIONS = 7
WALL-CLOCK TIME = 0.086 SECONDS
COMPUTATION TIME = 0.060 SECONDS
FINAL GEOMETRY OBTAINED
LARGE CHARGE=0 SINGLET PM7
Title
C -4.51183329 +1 -0.66872364 +1 -0.00000000 +1
C -4.43644229 +1 0.72321970 +1 -0.00000000 +1
C -3.19313426 +1 1.35386984 +1 -0.00000000 +1
C -2.02540683 +1 0.59256279 +1 -0.00000000 +1
C -2.10079513 +1 -0.79939280 +1 -0.00000000 +1
C -3.34407871 +1 -1.42998582 +1 -0.00000000 +1
H -5.48191898 +1 -1.16087880 +1 0.00000000 +1
H -5.34766631 +1 1.31730507 +1 0.00000000 +1
H -3.13432013 +1 2.44024966 +1 0.00000000 +1
H -1.05530010 +1 1.08475935 +1 0.00000000 +1
H -1.18961618 +1 -1.39355243 +1 0.00000000 +1
H -3.40291105 +1 -2.51637764 +1 0.00000000 +1
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