SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 20:00:15 2021
No. of days remaining = 364
Empirical Formula: Ga16 Cl48 = 64 atoms
MERS=(2,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Gallium trichloride (GaCl3) (ICSD 413455)
h=-125.4 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2326.31276 KCAL/MOL = -9733.29257 KJ/MOL
H.o.F. per unit cell = -145.39455 KCAL, for 16 unit cells, unit cell = Ga1 Cl3
TOTAL ENERGY = -13850.91210 EV
ELECTRONIC ENERGY = -50346747.92849 EV
CORE-CORE REPULSION = 50332897.01639 EV
VOLUME OF UNIT CELL = 286.850 CUBIC ANGSTROMS
DENSITY = 4.078 GRAMS/CC
A = 5.714 ANGSTROMS
B = 6.045 ANGSTROMS
C = 10.110 ANGSTROMS
ALPHA = 85.628 DEGREES
BETA = 124.443 DEGREES
GAMMA = 90.343 DEGREES
VOLUME OF CLUSTER = 1147.39903 ANGSTROMS**3 = 690.979 CM**3/MOLE
GRADIENT NORM = 21.13867 = 2.64233 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 10.915845 EV
HOMO LUMO ENERGIES (EV) = -10.916 -1.810
MOLECULAR WEIGHT = 2817.5040
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.59 GPa
Tv( 66) Pressure: 1.06 GPa
Tv( 67) Pressure: 0.50 GPa
SCF CALCULATIONS = 22
WALL-CLOCK TIME = 31 MINUTES AND 0.797 SECONDS
COMPUTATION TIME = 30 MINUTES AND 49.745 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Gallium trichloride (GaCl3) (ICSD 413455)
h=-125.4 hr=crc
Ga -1.37558126 +1 1.42951913 +1 -0.21707763 +1
Ga -0.24564717 +1 1.77156265 +1 2.84799669 +1
Ga -5.70253229 +1 -2.85614442 +1 0.03818755 +1
Ga -4.55379998 +1 -2.50532951 +1 3.10284090 +1
Cl 0.06253951 +1 -0.28346206 +1 -0.60232283 +1
Cl -1.68904873 +1 3.47822017 +1 3.23789277 +1
Cl -4.25881808 +1 -4.56357175 +1 -0.34989545 +1
Cl -6.00270909 +1 -0.80158261 +1 3.48881306 +1
Cl -3.10233947 +1 0.32334107 +1 -1.19040636 +1
Cl 1.48147918 +1 2.87161605 +1 3.82522933 +1
Cl -7.42734469 +1 -3.95654143 +1 -0.94245300 +1
Cl -2.82087967 +1 -1.39101155 +1 4.06501091 +1
Cl -4.01592529 +1 -1.70998055 +1 1.04677166 +1
Cl -6.23948936 +1 -3.65538695 +1 2.09527834 +1
Cl 0.30587028 +1 2.57629680 +1 0.79804229 +1
Cl -1.92441262 +1 0.62399020 +1 1.83392320 +1
Ga -6.58522919 +1 2.93684248 +1 1.57462053 +1
Ga -5.46200887 +1 3.27079923 +1 4.64553538 +1
Ga -10.90948186 +1 -1.34110908 +1 1.82131734 +1
Ga -9.76579440 +1 -0.99976154 +1 4.89016502 +1
Cl -5.13667505 +1 1.23200524 +1 1.19186136 +1
Cl -6.90638520 +1 4.97885988 +1 5.03022831 +1
Cl -9.45641936 +1 -3.04172233 +1 1.43601033 +1
Cl -11.21480487 +1 0.70616581 +1 5.27370910 +1
Cl -8.30745409 +1 1.83425525 +1 0.59411670 +1
Cl -3.73594802 +1 4.37739859 +1 5.61728135 +1
Cl -12.63073179 +1 -2.44491323 +1 0.84115121 +1
Cl -8.03584870 +1 0.11543304 +1 5.85523108 +1
Cl -9.23103867 +1 -0.19071019 +1 2.83778871 +1
Cl -11.44667500 +1 -2.14691022 +1 3.87547575 +1
Cl -4.91373715 +1 4.08774973 +1 2.59752861 +1
Cl -7.13420443 +1 2.12350936 +1 3.62181241 +1
Ga -1.36508397 +1 6.02411588 +1 -4.18057193 +1
Ga -0.21597274 +1 6.35294473 +1 -1.11111007 +1
Ga -5.66995689 +1 1.72289180 +1 -3.91358289 +1
Ga -4.54261233 +1 2.04871480 +1 -0.84302384 +1
Cl 0.07645175 +1 4.31427357 +1 -4.56850458 +1
Cl -1.65779607 +1 8.06111966 +1 -0.71261105 +1
Cl -4.23624277 +1 0.00978372 +1 -4.31106502 +1
Cl -5.98469212 +1 3.75894502 +1 -0.45559600 +1
Cl -3.09762857 +1 4.90814123 +1 -5.14427802 +1
Cl 1.50894540 +1 7.44800656 +1 -0.12488932 +1
Cl -7.39841320 +1 0.62437724 +1 -4.89472328 +1
Cl -2.81603680 +1 3.15360883 +1 0.13056391 +1
Cl -3.99276934 +1 2.86382618 +1 -2.88997159 +1
Cl -6.21851268 +1 0.90294944 +1 -1.86434331 +1
Cl 0.32337184 +1 7.16156162 +1 -3.16428527 +1
Cl -1.90102917 +1 5.21392341 +1 -2.12658095 +1
Ga -6.57515094 +1 7.53135216 +1 -2.38855595 +1
Ga -5.43320115 +1 7.85041599 +1 0.68464807 +1
Ga -10.87777015 +1 3.23976179 +1 -2.12939939 +1
Ga -9.75573857 +1 3.55395495 +1 0.94570553 +1
Cl -5.12204122 +1 5.82969225 +1 -2.77305315 +1
Cl -6.87563931 +1 9.56077084 +1 1.07845322 +1
Cl -9.43387711 +1 1.53377790 +1 -2.52323533 +1
Cl -11.19975782 +1 5.26590287 +1 1.32911039 +1
Cl -8.30259591 +1 6.41796772 +1 -3.35940421 +1
Cl -3.71079321 +1 8.95385240 +1 1.66752283 +1
Cl -12.60088498 +1 2.13646846 +1 -3.11243039 +1
Cl -8.03170696 +1 4.65908378 +1 1.92178506 +1
Cl -9.20860171 +1 4.38409944 +1 -1.09658174 +1
Cl -11.42645442 +1 2.41138010 +1 -0.08401177 +1
Cl -4.89523097 +1 8.67313431 +1 -1.36570252 +1
Cl -7.11343135 +1 6.71213558 +1 -0.33936403 +1
Tv -10.41991545 +1 3.02945866 +1 3.58429248 +1
Tv 0.01170311 +1 9.13509090 +1 -7.91799214 +1
Tv 8.62106893 +1 3.99937829 +1 3.45008397 +1