SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 01:21:20 2021
No. of days remaining = 364
Empirical Formula: Br64 Te16 = 80 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tellurium(iv) tetrabromide) (ICSD 1600105)
h=-45.5 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1351.37799 KCAL/MOL = -5654.16551 KJ/MOL
H.o.F. per unit cell = -84.46112 KCAL, for 16 unit cells, unit cell = Br4 Te1
TOTAL ENERGY = -18415.50055 EV
ELECTRONIC ENERGY = -49966409.21858 EV
CORE-CORE REPULSION = 49947993.71803 EV
VOLUME OF UNIT CELL = 2409.288 CUBIC ANGSTROMS
DENSITY = 4.932 GRAMS/CC
A = 17.881 ANGSTROMS
B = 8.051 ANGSTROMS
C = 17.929 ANGSTROMS
ALPHA = 89.670 DEGREES
BETA = 110.967 DEGREES
GAMMA = 91.640 DEGREES
GRADIENT NORM = 22.46468 = 2.51163 PER ATOM
NO. OF FILLED LEVELS = 272
IONIZATION POTENTIAL = 10.523723 EV
HOMO LUMO ENERGIES (EV) = -10.524 -2.716
MOLECULAR WEIGHT = 7155.4560
Pressure required to constrain translation vectors
Tv( 81) Pressure: 0.27 GPa
Tv( 82) Pressure: -0.02 GPa
Tv( 83) Pressure: 0.18 GPa
SCF CALCULATIONS = 26
WALL-CLOCK TIME = 32 MINUTES AND 8.326 SECONDS
COMPUTATION TIME = 31 MINUTES AND 30.227 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tellurium(iv) tetrabromide) (ICSD 1600105)
h=-45.5 hr=crc
Br -0.30359760 +1 -0.99580098 +1 1.50440762 +1
Br 2.20277834 +1 -3.37917421 +1 -2.21348760 +1
Br -2.22593329 +1 2.14334980 +1 3.31227291 +1
Br 5.43717734 +1 -3.25330965 +1 -5.78754308 +1
Br -9.20255325 +1 -5.53031525 +1 1.80595444 +1
Br -6.73115033 +1 -7.76100248 +1 -1.68878975 +1
Br -11.11901516 +1 -2.41728521 +1 3.61497996 +1
Br -3.47567616 +1 -7.63945258 +1 -5.26199168 +1
Te -0.05415673 +1 1.17983859 +1 -0.03978513 +1
Te 2.18577078 +1 -1.03286794 +1 -3.52285231 +1
Te -2.45706678 +1 -0.03938948 +1 4.85230870 +1
Te 5.46682949 +1 -5.59660486 +1 -4.46773601 +1
Te -8.97068552 +1 -3.35288506 +1 0.25830580 +1
Te -6.75533044 +1 -5.42041654 +1 -3.00585838 +1
Te -11.37173944 +1 -4.59126001 +1 5.15775353 +1
Te -3.46081604 +1 -9.99083947 +1 -3.95127433 +1
Br 4.65180257 +1 -0.95638645 +1 -3.34844359 +1
Br -2.52229509 +1 1.31933752 +1 0.04226296 +1
Br 3.00414484 +1 -5.62286556 +1 -4.64782706 +1
Br 0.00659886 +1 -0.19844551 +1 4.74053617 +1
Br -4.29232165 +1 -5.38469332 +1 -2.83793989 +1
Br -11.43483041 +1 -3.20407811 +1 0.36391875 +1
Br -5.92625609 +1 -10.03961042 +1 -4.14425629 +1
Br -8.90397574 +1 -4.73929342 +1 5.07977097 +1
Br 0.84133984 +1 2.35339459 +1 1.94586438 +1
Br 1.98982419 +1 -2.34282145 +1 -5.61518927 +1
Br -3.38875194 +1 -1.19750258 +1 2.87906005 +1
Br 5.67770627 +1 -4.25684976 +1 -2.39855352 +1
Br -8.03382842 +1 -2.19095835 +1 2.22783602 +1
Br -6.98004269 +1 -6.73521287 +1 -5.08841612 +1
Br -12.27183033 +1 -5.77145252 +1 3.17727996 +1
Br -3.28001974 +1 -8.66184675 +1 -1.86828710 +1
Br 2.74986060 +1 1.56605493 +1 -1.61669106 +1
Br -0.58111065 +1 0.73415098 +1 -3.20527480 +1
Br 4.85267847 +1 -8.15365752 +1 -6.34214598 +1
Br 8.27057906 +1 -7.27091693 +1 -4.53848706 +1
Br -6.11271257 +1 -2.89454056 +1 -1.11068487 +1
Br -9.56089512 +1 -3.74026135 +1 -2.91982900 +1
Br -3.66047390 +1 -5.78291070 +1 -10.04541719 +1
Br -0.33683403 +1 -4.91473807 +1 -8.45189400 +1
Br -9.60052193 +1 -2.84274712 +1 -6.25595635 +1
Br -5.82183778 +1 0.37894235 +1 -0.31939391 +1
Br -0.15741520 +1 -5.88613129 +1 -5.13864891 +1
Br -14.16616450 +1 -1.59075954 +1 1.85593518 +1
Br -1.13895952 +1 -5.14941803 +1 -2.30512949 +1
Br 2.75321168 +1 -1.85320474 +1 3.25347655 +1
Br 8.31499237 +1 -8.14995152 +1 -1.20637685 +1
Br -5.60944520 +1 -3.78717455 +1 5.41906775 +1
Br -11.71496012 +1 -1.05528290 +1 -3.84000873 +1
Br -3.67901456 +1 -1.02880707 +1 -2.85372164 +1
Br 1.79753025 +1 -7.68838097 +1 -7.62965426 +1
Br -16.24651578 +1 0.00719759 +1 4.34475492 +1
Br -3.06510295 +1 -3.33985061 +1 0.19520630 +1
Br 4.80364962 +1 -3.47977145 +1 0.75316045 +1
Br 10.43605014 +1 -9.93735090 +1 -3.62043152 +1
Br -7.76306239 +1 -2.39889902 +1 7.95422615 +1
Te -9.31710140 +1 -1.41686690 +1 -4.26211341 +1
Te -6.08736510 +1 -0.60476114 +1 -2.56757305 +1
Te -0.57280442 +1 -7.25566848 +1 -7.14173503 +1
Te -13.84707104 +1 -0.39216458 +1 3.98344095 +1
Te -0.69867459 +1 -3.77853786 +1 -0.30610701 +1
Te 2.41309632 +1 -3.03243968 +1 1.11804129 +1
Te 8.03699716 +1 -9.59529148 +1 -3.18865862 +1
Te -5.35123411 +1 -2.80045842 +1 7.66523213 +1
Br -9.35021485 +1 0.78208809 +1 -5.77302145 +1
Br -5.78303459 +1 1.71599091 +1 -3.81874055 +1
Br -0.62047665 +1 -9.45366045 +1 -5.62473937 +1
Br -14.08071628 +1 -2.70624436 +1 5.29705675 +1
Br -0.64861158 +1 -1.58071467 +1 -1.82390854 +1
Br 2.65047753 +1 -0.72096861 +1 -0.19254315 +1
Br 8.07755106 +1 -11.78685908 +1 -1.67234611 +1
Br -5.64937112 +1 -5.12450023 +1 8.91603098 +1
Br -6.49189114 +1 -3.23184478 +1 -4.54070606 +1
Br -9.02431552 +1 -0.97185126 +1 -0.96044526 +1
Br -3.34105900 +1 -5.33097148 +1 -6.63541380 +1
Br -10.96792724 +1 -0.12472970 +1 2.16498386 +1
Br 2.06004591 +1 -5.68601512 +1 -0.83836404 +1
Br -0.46118587 +1 -3.28813277 +1 2.95379523 +1
Br 5.20091959 +1 -7.77880784 +1 -2.92971599 +1
Br -2.40562300 +1 -2.42112792 +1 6.07272557 +1
Tv -10.18062589 +1 7.64359873 +1 12.55669328 +1
Tv 0.35247078 +1 6.85176525 +1 -4.21312074 +1
Tv 17.40647400 +1 1.66337739 +1 3.96388825 +1