SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 10:43:56 2021
No. of days remaining = 364
Empirical Formula: C20 H20 N4 Ga4 Br8 = 56 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(Dibromo-pyridine-gallium) (BAWVEA)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -269.57402 KCAL/MOL = -1127.89768 KJ/MOL
H.o.F. per unit cell = -67.39350 KCAL, for 4 unit cells, unit cell = C5 H5 N1 Ga1 Br2
TOTAL ENERGY = -5504.46887 EV
ELECTRONIC ENERGY = -12900093.70400 EV
CORE-CORE REPULSION = 12894589.23513 EV
VOLUME OF UNIT CELL = 807.946 CUBIC ANGSTROMS
DENSITY = 2.537 GRAMS/CC
A = 6.932 ANGSTROMS
B = 8.505 ANGSTROMS
C = 14.872 ANGSTROMS
ALPHA = 88.647 DEGREES
BETA = 67.177 DEGREES
GAMMA = 89.466 DEGREES
GRADIENT NORM = 4.96604 = 0.66361 PER ATOM
NO. OF FILLED LEVELS = 94
IONIZATION POTENTIAL = 9.569075 EV
HOMO LUMO ENERGIES (EV) = -9.569 -1.536
MOLECULAR WEIGHT = 1234.5768
Pressure required to constrain translation vectors
Tv( 57) Pressure: -0.01 GPa
Tv( 58) Pressure: -0.05 GPa
Tv( 59) Pressure: -0.02 GPa
SCF CALCULATIONS = 19
WALL-CLOCK TIME = 3 MINUTES AND 45.898 SECONDS
COMPUTATION TIME = 3 MINUTES AND 40.281 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(Dibromo-pyridine-gallium) (BAWVEA)
Ga 0.35448350 +1 -0.10141204 +1 0.13512728 +1
C 11.29604818 +1 0.06350867 +1 0.14248834 +1
C 9.91196433 +1 0.17825783 +1 0.02651320 +1
C 9.13609205 +1 -0.97624314 +1 -0.03956081 +1
C 9.77194742 +1 -2.21486427 +1 0.01561633 +1
C 11.15862302 +1 -2.27167381 +1 0.14232779 +1
Ga 13.92682329 +1 -1.18807652 +1 0.37842349 +1
Br 0.00089887 +1 3.42611529 +1 -1.74989631 +1
Br -0.26361570 +1 3.54330008 +1 1.88352076 +1
N 2.36799635 +1 -0.17588108 +1 0.11137430 +1
Br -0.10486079 +1 -1.41919514 +1 1.96397038 +1
Br -0.10877234 +1 -1.42353400 +1 -1.70036495 +1
C 2.99197378 +1 -1.38250629 +1 0.07553208 +1
C 3.13058449 +1 0.95221937 +1 0.13390337 +1
C 4.38161634 +1 -1.49687792 +1 0.07563114 +1
C 4.52211863 +1 0.89623385 +1 0.11997339 +1
C 5.16018494 +1 -0.34264148 +1 0.09807396 +1
N 11.91783960 +1 -1.14306139 +1 0.20542490 +1
N 4.77738421 +1 0.54609942 +1 -4.02389689 +1
C 4.13289707 +1 1.74247364 +1 -3.99125972 +1
C 2.74122163 +1 1.83453412 +1 -3.96068691 +1
C 1.98155198 +1 0.66820461 +1 -3.94968093 +1
C 2.63961861 +1 -0.56006088 +1 -3.97304372 +1
C 4.03166339 +1 -0.59334036 +1 -4.01336754 +1
Ga 6.79517557 +1 0.48569624 +1 -4.08500697 +1
Br 6.83313029 +1 1.87897598 +1 2.66198158 +1
Ga 7.77767473 +1 -1.72801693 +1 -4.18412461 +1
Br 7.23830060 +1 1.73453266 +1 -2.19455609 +1
N 9.79133107 +1 -1.79174173 +1 -4.04405321 +1
Br 7.17983391 +1 -3.13312217 +1 -2.45298908 +1
Br 7.19277957 +1 -3.03406402 +1 2.40160216 +1
C 10.42504243 +1 -2.99181830 +1 -3.97033685 +1
C 10.54481237 +1 -0.65773388 +1 -4.05246428 +1
C 11.81434392 +1 -3.09279828 +1 -3.90543679 +1
C 11.93576473 +1 -0.69996395 +1 -3.98717635 +1
C 12.58326633 +1 -1.93161628 +1 -3.91558018 +1
H 11.93103417 +1 0.96485183 +1 0.18332788 +1
H 9.44824795 +1 1.16668305 +1 -0.01059571 +1
H 8.04736535 +1 -0.91118408 +1 -0.13178399 +1
H 9.19253674 +1 -3.14009532 +1 -0.03463855 +1
H 11.67200096 +1 -3.24503223 +1 0.19468174 +1
H 2.35445125 +1 -2.28225098 +1 0.04482813 +1
H 2.61437696 +1 1.92515774 +1 0.16568716 +1
H 4.84827609 +1 -2.48481108 +1 0.06042606 +1
H 5.10165854 +1 1.82293742 +1 0.12938812 +1
H 6.25299365 +1 -0.40775185 +1 0.10054476 +1
H 4.75322505 +1 2.65413386 +1 -3.98559235 +1
H 2.25852040 +1 2.81497699 +1 -3.94737359 +1
H 0.88771818 +1 0.71403314 +1 -3.92400710 +1
H 2.07365657 +1 -1.49457608 +1 -3.96513660 +1
H 4.56258652 +1 -1.55796977 +1 -4.03676718 +1
H 9.79797450 +1 -3.89920681 +1 -3.96848892 +1
H 10.02042958 +1 0.30886372 +1 -4.11725828 +1
H 12.28978529 +1 -4.07555021 +1 -3.85151697 +1
H 12.50963810 +1 0.22997628 +1 -3.99434955 +1
H 13.67610253 +1 -1.98508446 +1 -3.87131067 +1
Tv -4.04631598 +1 -5.62669291 +1 -0.14490604 +1
Tv -0.38696390 +1 -0.03818279 +1 8.49642214 +1
Tv -14.49265897 +1 3.32289820 +1 -0.29352289 +1