SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 19:34:44 2021
No. of days remaining = 364
Empirical Formula: Ga8 I24 = 32 atoms
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Gallium triiodide (GaI3) (ICSD 413457)
h=-57.1 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -381.89123 KCAL/MOL = -1597.83292 KJ/MOL
H.o.F. per unit cell = -47.73640 KCAL, for 8 unit cells, unit cell = Ga1 I3
TOTAL ENERGY = -5870.27126 EV
ELECTRONIC ENERGY = -10326150.89867 EV
CORE-CORE REPULSION = 10320280.62741 EV
VOLUME OF UNIT CELL = 624.569 CUBIC ANGSTROMS
DENSITY = 4.790 GRAMS/CC
A = 11.725 ANGSTROMS
B = 5.929 ANGSTROMS
C = 9.442 ANGSTROMS
ALPHA = 89.793 DEGREES
BETA = 107.904 DEGREES
GAMMA = 90.066 DEGREES
VOLUME OF CLUSTER = 1249.13793 ANGSTROMS**3 = 752.248 CM**3/MOLE
GRADIENT NORM = 4.17163 = 0.73745 PER ATOM
NO. OF FILLED LEVELS = 96
IONIZATION POTENTIAL = 9.226433 EV
HOMO LUMO ENERGIES (EV) = -9.226 -1.665
MOLECULAR WEIGHT = 3603.5880
Pressure required to constrain translation vectors
Tv( 33) Pressure: -0.01 GPa
Tv( 34) Pressure: -0.02 GPa
Tv( 35) Pressure: -0.06 GPa
SCF CALCULATIONS = 11
WALL-CLOCK TIME = 3 MINUTES AND 36.297 SECONDS
COMPUTATION TIME = 3 MINUTES AND 34.898 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Gallium triiodide (GaI3) (ICSD 413457)
h=-57.1 hr=crc
Ga 0.01021587 +1 -0.05487079 +1 -0.07907664 +1
Ga -4.18363266 +1 -1.86892482 +1 5.96399121 +1
Ga -2.94706570 +1 2.02290283 +1 0.83581991 +1
Ga -1.19848632 +1 -3.94192401 +1 5.08599862 +1
I 0.88163115 +1 0.09813632 +1 -2.42031090 +1
I -6.45272354 +1 -2.82244074 +1 5.52939314 +1
I -3.82808724 +1 1.88226674 +1 3.17073751 +1
I 1.07406441 +1 -3.00455358 +1 5.53071453 +1
I 0.97178836 +1 -1.54577168 +1 1.68276807 +1
I -3.77096886 +1 0.39952174 +1 6.93408956 +1
I -3.89202486 +1 3.51552242 +1 -0.93206543 +1
I -1.62417308 +1 -6.21610060 +1 4.13355108 +1
I -2.64532310 +1 -0.43815173 +1 -0.17730577 +1
I -2.68390815 +1 -2.15043531 +1 3.75315672 +1
I -0.29156728 +1 2.40302226 +1 0.94504808 +1
I -5.28106819 +1 -5.12124062 +1 2.16519117 +1
Ga -2.57119895 +1 -1.52165218 +1 -5.19318718 +1
Ga -6.77334070 +1 -3.33568813 +1 0.83236952 +1
Ga -5.52836009 +1 0.56279217 +1 -4.27144556 +1
Ga -3.78538483 +1 -5.40711278 +1 -0.04570388 +1
I -1.70500309 +1 -1.36641039 +1 -7.53654914 +1
I -9.04232286 +1 -4.28399907 +1 0.38520781 +1
I -6.40950563 +1 0.41275809 +1 -1.93790139 +1
I -1.51061876 +1 -4.46808682 +1 0.40411476 +1
I -1.61241811 +1 -3.02194989 +1 -3.43855429 +1
I -6.35542711 +1 -1.07182521 +1 1.80915204 +1
I -6.47769681 +1 2.04927380 +1 -6.04398921 +1
I -4.20902549 +1 -7.67587849 +1 -1.01010323 +1
I -5.22802399 +1 -1.89836015 +1 -5.29051666 +1
I -5.27101216 +1 -3.61767647 +1 -1.37721957 +1
I -2.87109882 +1 0.93754659 +1 -4.17285814 +1
I -7.86135156 +1 -6.58965639 +1 -2.97115185 +1
Tv 5.01637677 +1 9.26342014 +1 -5.14893315 +1
Tv -5.16078699 +1 -2.92846548 +1 -10.26564195 +1
Tv 5.86450577 +1 -7.34583503 +1 -0.89213451 +1