SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 19:52:20 2021
No. of days remaining = 364
Empirical Formula: Ga16 Br48 = 64 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Gallium tribromide (GaBr3) (ICSD 413456)
h=-92.4 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1592.05349 KCAL/MOL = -6661.15181 KJ/MOL
H.o.F. per unit cell = -99.50334 KCAL, for 16 unit cells, unit cell = Ga1 Br3
TOTAL ENERGY = -11705.70978 EV
ELECTRONIC ENERGY = -32118901.78131 EV
CORE-CORE REPULSION = 32107196.07153 EV
VOLUME OF UNIT CELL = 404.147 CUBIC ANGSTROMS
DENSITY = 5.086 GRAMS/CC
A = 10.091 ANGSTROMS
B = 5.078 ANGSTROMS
C = 8.299 ANGSTROMS
ALPHA = 90.038 DEGREES
BETA = 108.146 DEGREES
GAMMA = 90.070 DEGREES
VOLUME OF CLUSTER = 1616.58799 ANGSTROMS**3 = 973.531 CM**3/MOLE
GRADIENT NORM = 10.97293 = 1.37162 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 9.906031 EV
HOMO LUMO ENERGIES (EV) = -9.906 -1.267
MOLECULAR WEIGHT = 4951.1520
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.16 GPa
Tv( 66) Pressure: 0.16 GPa
Tv( 67) Pressure: 0.39 GPa
SCF CALCULATIONS = 23
WALL-CLOCK TIME = 23 MINUTES AND 47.203 SECONDS
COMPUTATION TIME = 23 MINUTES AND 37.972 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Gallium tribromide (GaBr3) (ICSD 413456)
h=-92.4 hr=crc
Ga -0.00538044 +1 -0.39721679 +1 -0.09214320 +1
Ga -3.69958329 +1 -1.85715400 +1 5.11444221 +1
Ga -2.62974248 +1 1.51169986 +1 0.73412120 +1
Ga -1.04900380 +1 -3.75911701 +1 4.33663944 +1
Br 0.73594874 +1 -0.27298744 +1 -2.19115699 +1
Br -5.71826133 +1 -2.70933425 +1 4.70122441 +1
Br -3.37453278 +1 1.36282415 +1 2.82891212 +1
Br 0.97334225 +1 -2.91520264 +1 4.75523763 +1
Br 0.82056179 +1 -1.72316124 +1 1.49830499 +1
Br -3.27348423 +1 0.15110398 +1 5.98102058 +1
Br -3.45173376 +1 2.82761452 +1 -0.86611001 +1
Br -1.47534807 +1 -5.77293920 +1 3.48152709 +1
Br -2.38890993 +1 -0.69780817 +1 -0.17506215 +1
Br -2.36190962 +1 -2.14103622 +1 3.13896203 +1
Br -0.24817028 +1 1.81568068 +1 0.81436718 +1
Br -2.38447648 +1 -3.47258330 +1 6.31348375 +1
Ga -2.25297044 +1 -1.64141641 +1 -4.47840390 +1
Ga -5.94335226 +1 -3.10634281 +1 0.72250127 +1
Ga -4.87534495 +1 0.27762080 +1 -3.65258149 +1
Ga -3.28173025 +1 -4.99431204 +1 -0.05573351 +1
Br -1.50397502 +1 -1.50095684 +1 -6.57572556 +1
Br -7.96188754 +1 -3.95525100 +1 0.30497214 +1
Br -5.61739611 +1 0.12274381 +1 -1.55607701 +1
Br -1.26123088 +1 -4.14607165 +1 0.36385609 +1
Br -1.42517342 +1 -2.97201384 +1 -2.89354768 +1
Br -5.51828571 +1 -1.09357864 +1 1.58632830 +1
Br -5.69239660 +1 1.59835982 +1 -5.25076098 +1
Br -3.71419232 +1 -7.01015860 +1 -0.90829352 +1
Br -4.63551388 +1 -1.93165874 +1 -4.56982603 +1
Br -4.60262147 +1 -3.38152157 +1 -1.25286524 +1
Br -2.49040385 +1 0.56677512 +1 -3.55987028 +1
Br -4.61969290 +1 -4.71361851 +1 1.92160317 +1
Ga 5.10728426 +1 -6.92406862 +1 -0.86046879 +1
Ga 1.41540430 +1 -8.37946213 +1 4.34932381 +1
Ga 2.48208528 +1 -5.00902333 +1 -0.03767583 +1
Ga 4.07209213 +1 -10.27509572 +1 3.57245711 +1
Br 5.84921647 +1 -6.78143489 +1 -2.95669091 +1
Br -0.60625226 +1 -9.22491601 +1 3.93738225 +1
Br 1.73394825 +1 -5.14194618 +1 2.05991646 +1
Br 6.09132810 +1 -9.42717222 +1 3.99226201 +1
Br 5.93377623 +1 -8.24993950 +1 0.72961059 +1
Br 1.83810096 +1 -6.36683981 +1 5.21154342 +1
Br 1.65891246 +1 -3.69357598 +1 -1.64045428 +1
Br 3.64008554 +1 -12.28492829 +1 2.70939637 +1
Br 2.72452220 +1 -7.22209827 +1 -0.94087451 +1
Br 2.75340616 +1 -8.66222801 +1 2.37430021 +1
Br 4.86541634 +1 -4.71668956 +1 0.05436717 +1
Br 2.73239587 +1 -9.99510592 +1 5.54772255 +1
Ga 2.86547275 +1 -8.16333666 +1 -5.25569730 +1
Ga -0.83096061 +1 -9.62480543 +1 -0.03835431 +1
Ga 0.23656725 +1 -6.25196518 +1 -4.42140021 +1
Ga 1.82942044 +1 -11.52094686 +1 -0.81467673 +1
Br 3.59976915 +1 -8.01624009 +1 -7.35467155 +1
Br -2.85231085 +1 -10.46546006 +1 -0.46190431 +1
Br -0.50857549 +1 -6.39214404 +1 -2.32565019 +1
Br 3.84868902 +1 -10.66459913 +1 -0.40827115 +1
Br 3.69377638 +1 -9.48648668 +1 -3.66314241 +1
Br -0.40358707 +1 -7.61053157 +1 0.82255747 +1
Br -0.58143038 +1 -4.92419379 +1 -6.01606406 +1
Br 1.39427803 +1 -13.53370715 +1 -1.67089323 +1
Br 0.48219309 +1 -8.45979264 +1 -5.33543062 +1
Br 0.51141306 +1 -9.90759131 +1 -2.01334478 +1
Br 2.62057304 +1 -5.95961865 +1 -4.33260242 +1
Br 0.48851349 +1 -11.23709482 +1 1.15969349 +1
Tv 4.34565910 +1 7.95469030 +1 -4.43442909 +1
Tv -4.47305127 +1 -2.46610569 +1 -8.77907075 +1
Tv 10.21161677 +1 -12.99446963 +1 -1.53988541 +1