SUMMARY OF PM7 CALCULATION, Site No: 23746 MOPAC2016 (Version: 21.053M) Tue Feb 23 04:45:25 2021 No. of days remaining = 364 Empirical Formula: B16 Cl16 = 32 atoms MERS=(2,1,1) Z=2 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF B4Cl4 (ICSD 27872) GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -393.93860 KCAL/MOL = -1648.23912 KJ/MOL H.o.F. per unit cell = -98.48465 KCAL, for 4 unit cells, unit cell = B4 Cl4 TOTAL ENERGY = -5185.01505 EV ELECTRONIC ENERGY = -14977488.69227 EV CORE-CORE REPULSION = 14972303.67721 EV VOLUME OF UNIT CELL = 287.629 CUBIC ANGSTROMS DENSITY = 2.137 GRAMS/CC A = 4.803 ANGSTROMS B = 7.764 ANGSTROMS C = 7.714 ANGSTROMS ALPHA = 89.978 DEGREES BETA = 89.577 DEGREES GAMMA = 89.659 DEGREES VOLUME OF CLUSTER = 575.25783 ANGSTROMS**3 = 346.428 CM**3/MOLE GRADIENT NORM = 9.21398 = 1.62882 PER ATOM NO. OF FILLED LEVELS = 80 IONIZATION POTENTIAL = 9.710865 EV HOMO LUMO ENERGIES (EV) = -9.711 -3.836 MOLECULAR WEIGHT = 740.2080 Pressure required to constrain translation vectors Tv( 33) Pressure: -0.01 GPa Tv( 34) Pressure: -0.01 GPa Tv( 35) Pressure: 0.17 GPa SCF CALCULATIONS = 24 WALL-CLOCK TIME = 10 MINUTES AND 1.594 SECONDS COMPUTATION TIME = 9 MINUTES AND 56.749 SECONDS FINAL GEOMETRY OBTAINED MERS=(2,1,1) Z=2 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF B4Cl4 (ICSD 27872) B -0.06532280 +1 -0.14161631 +1 -0.22881223 +1 B 4.74894364 +1 0.02927650 +1 -0.35936705 +1 B 5.41594324 +1 -1.49353815 +1 -0.29799543 +1 B -0.73966403 +1 1.37680631 +1 -0.30578611 +1 B -1.45234501 +1 0.11229761 +1 -1.10106900 +1 B 4.68511577 +1 -0.84946730 +1 1.04185498 +1 B 6.13434046 +1 -0.23994467 +1 0.51096567 +1 B -0.00638385 +1 0.72392389 +1 -1.63964018 +1 Cl 0.75527562 +1 -1.22196744 +1 0.75893679 +1 Cl 3.92046917 +1 1.11908194 +1 -1.32833923 +1 Cl 5.68517066 +1 -2.89428101 +1 -1.18275144 +1 Cl -1.02911843 +1 2.77941221 +1 0.56834360 +1 Cl -2.91225226 +1 -0.56234618 +1 -1.58108291 +1 Cl 3.76052156 +1 -1.18457666 +1 2.40177094 +1 Cl 7.59068537 +1 0.43166354 +1 1.00730343 +1 Cl 0.90683116 +1 1.05557063 +1 -3.00834611 +1 B -1.48558071 +1 -0.91871934 +1 -4.76050350 +1 B 3.32670526 +1 -0.74963242 +1 -4.88958880 +1 B 4.00139477 +1 -2.26772858 +1 -4.81387399 +1 B -2.15238231 +1 0.60375143 +1 -4.82262895 +1 B -2.87089610 +1 -0.65049041 +1 -5.62985846 +1 B 3.26916898 +1 -1.61467404 +1 -3.47903313 +1 B 4.71516783 +1 -1.00406570 +1 -4.01893970 +1 B -1.42212217 +1 -0.04114901 +1 -6.16341434 +1 Cl -0.65534481 +1 -2.00843646 +1 -3.79221593 +1 Cl 2.50619094 +1 0.32942080 +1 -5.87819215 +1 Cl 4.29058205 +1 -3.66953230 +1 -5.68924372 +1 Cl -2.42022868 +1 2.00565950 +1 -3.93906782 +1 Cl -4.32740774 +1 -1.32284597 +1 -6.12549261 +1 Cl 2.35548344 +1 -1.94290270 +1 -2.10966910 +1 Cl 6.17689800 +1 -0.33090809 +1 -3.54208120 +1 Cl -0.49976877 +1 0.29227933 +1 -7.52491099 +1 Tv -2.75602580 +1 -1.54528157 +1 -9.07161145 +1 Tv -3.92775846 +1 6.69686888 +1 0.00359904 +1 Tv -6.30051553 +1 -3.69324564 +1 2.48292248 +1