SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 03:47:09 2021
No. of days remaining = 364
Empirical Formula: Ti18 Br36 = 54 atoms
MERS=(2,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Titanium(ii) dibromide (TiBr2) (ICSD 26078)
h=-96.1 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1899.95454 KCAL/MOL = -7949.40979 KJ/MOL
H.o.F. per unit cell = -105.55303 KCAL, for 18 unit cells, unit cell = Ti1 Br2
TOTAL ENERGY = -9523.59353 EV
ELECTRONIC ENERGY = -22889250.18218 EV
CORE-CORE REPULSION = 22879726.58865 EV
VOLUME OF UNIT CELL = 86.235 CUBIC ANGSTROMS
DENSITY = 4.000 GRAMS/CC
A = 7.052 ANGSTROMS
B = 3.657 ANGSTROMS
C = 3.757 ANGSTROMS
ALPHA = 116.077 DEGREES
BETA = 85.316 DEGREES
GAMMA = 86.561 DEGREES
VOLUME OF CLUSTER = 1552.22685 ANGSTROMS**3 = 934.772 CM**3/MOLE
GRADIENT NORM = 15.72007 = 2.13923 PER ATOM
NO. OF FILLED LEVELS = 162
IONIZATION POTENTIAL = 7.589591 EV
HOMO LUMO ENERGIES (EV) = -7.590 -3.584
MOLECULAR WEIGHT = 3738.7440
Pressure required to constrain translation vectors
Tv( 55) Pressure: 0.24 GPa
Tv( 56) Pressure: 0.19 GPa
Tv( 57) Pressure: 0.55 GPa
SCF CALCULATIONS = 22
WALL-CLOCK TIME = 27 MINUTES AND 30.011 SECONDS
COMPUTATION TIME = 27 MINUTES AND 0.776 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Titanium(ii) dibromide (TiBr2) (ICSD 26078)
h=-96.1 hr=crc
Ti -0.38844152 +1 -0.39170807 +1 -0.17642887 +1
Br 0.11114192 +1 2.37653225 +1 0.19663855 +1
Br -0.73273672 +1 -2.76267094 +1 -0.75107128 +1
Ti 3.41916315 +1 4.52572458 +1 -2.89531815 +1
Br 4.06593366 +1 6.97503190 +1 -2.18358023 +1
Br 3.92248128 +1 2.06265137 +1 -3.76846143 +1
Ti 2.27264007 +1 -2.76209920 +1 -0.84734263 +1
Br 2.29363087 +1 -0.31579763 +1 -0.00040657 +1
Br 1.86735864 +1 -5.21461571 +1 -1.22704437 +1
Ti 6.40445158 +1 2.12849937 +1 -3.31617891 +1
Br 6.65435454 +1 4.59727085 +1 -2.83683768 +1
Br 6.45433422 +1 -0.46186383 +1 -4.09005301 +1
Ti 5.27494616 +1 -5.21937004 +1 -1.18142563 +1
Br 4.80137616 +1 -2.83924099 +1 -0.39566309 +1
Br 4.51622647 +1 -7.69090315 +1 -1.74179095 +1
Ti 9.13906884 +1 -0.14491829 +1 -3.85904743 +1
Br 9.21347113 +1 2.14776258 +1 -3.11802701 +1
Br 8.59530541 +1 -3.31196793 +1 -4.32027994 +1
Ti -0.50638809 +1 1.50009439 +1 3.27301136 +1
Br -0.02025921 +1 3.96041618 +1 3.57083266 +1
Br -0.30952463 +1 -0.86039579 +1 2.40114099 +1
Ti 3.57973461 +1 6.35305497 +1 0.38371969 +1
Br 4.22645449 +1 8.80420158 +1 1.09762275 +1
Br 4.08378007 +1 3.89159874 +1 -0.48777531 +1
Ti 2.36791624 +1 -0.94988866 +1 2.60490508 +1
Br 2.58045073 +1 1.47496726 +1 3.36425248 +1
Br 2.20589483 +1 -3.47397119 +1 2.05473273 +1
Ti 6.56479953 +1 3.95898391 +1 -0.03801488 +1
Br 6.82503637 +1 6.42916234 +1 0.43746533 +1
Br 6.61137775 +1 1.36300035 +1 -0.80339294 +1
Ti 4.92715024 +1 -3.37461769 +1 2.15631282 +1
Br 5.02708815 +1 -0.99293435 +1 2.86482059 +1
Br 4.54780319 +1 -6.03883028 +1 1.35605277 +1
Ti 9.29700941 +1 1.67940226 +1 -0.57466675 +1
Br 9.37966179 +1 3.97766369 +1 0.15514483 +1
Br 8.76029947 +1 -1.49719541 +1 -1.02816202 +1
Ti -0.11421218 +1 3.08644107 +1 6.52987173 +1
Br 0.16458370 +1 5.88721108 +1 6.96162570 +1
Br -0.09673898 +1 0.72024096 +1 5.66543630 +1
Ti 3.73427191 +1 8.17351257 +1 3.66496980 +1
Br 4.38622801 +1 10.62650759 +1 4.37419759 +1
Br 4.24153709 +1 5.71482540 +1 2.78382244 +1
Ti 2.55381975 +1 0.61419650 +1 5.91723779 +1
Br 2.54118461 +1 3.35541439 +1 6.40507467 +1
Br 2.48114048 +1 -1.87420983 +1 5.25522725 +1
Ti 6.72069988 +1 5.78338562 +1 3.24038863 +1
Br 6.98041351 +1 8.25359729 +1 3.71812978 +1
Br 6.77128600 +1 3.19028765 +1 2.46711272 +1
Ti 5.29183583 +1 -1.83913346 +1 5.48857745 +1
Br 5.06980192 +1 0.76844301 +1 6.27430965 +1
Br 4.99431147 +1 -4.40973579 +1 4.68076804 +1
Ti 9.45429410 +1 3.50782180 +1 2.69757207 +1
Br 9.53773824 +1 5.80465068 +1 3.43551530 +1
Br 8.91604565 +1 0.33434000 +1 2.24899467 +1
Tv 9.79880892 +1 9.20280035 +1 -4.26879571 +1
Tv 7.57674231 +1 -7.78096813 +1 -1.55691284 +1
Tv 0.47004794 +1 5.47413394 +1 9.83986139 +1