SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 00:11:27 2021
No. of days remaining = 365
Empirical Formula: Ta24 Br56 = 80 atoms
MERS=(1,1,1) PDBOUT CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tantalum bromide (Ta6Br14) (ICSD 402031)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3789.58845 KCAL/MOL = -15855.63809 KJ/MOL
H.o.F. per unit cell = -473.69856 KCAL, for 8 unit cells, unit cell = Ta3 Br7
TOTAL ENERGY = -15402.75509 EV
ELECTRONIC ENERGY = -28184078.67577 EV
CORE-CORE REPULSION = 28168675.92068 EV
VOLUME OF UNIT CELL = 3678.557 CUBIC ANGSTROMS
DENSITY = 3.980 GRAMS/CC
A = 13.757 ANGSTROMS
B = 18.004 ANGSTROMS
C = 14.901 ANGSTROMS
ALPHA = 89.879 DEGREES
BETA = 94.093 DEGREES
GAMMA = 87.790 DEGREES
GRADIENT NORM = 19.22532 = 2.14946 PER ATOM
NO. OF FILLED LEVELS = 256
IONIZATION POTENTIAL = 7.352758 EV
HOMO LUMO ENERGIES (EV) = -7.353 -2.943
MOLECULAR WEIGHT = 8817.3736
Pressure required to constrain translation vectors
Tv( 81) Pressure: 0.15 GPa
Tv( 82) Pressure: 0.35 GPa
Tv( 83) Pressure: 0.11 GPa
SCF CALCULATIONS = 20
WALL-CLOCK TIME = 23 MINUTES AND 8.703 SECONDS
COMPUTATION TIME = 22 MINUTES AND 45.945 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) PDBOUT CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tantalum bromide (Ta6Br14) (ICSD 402031)
Ta 1.17527652 +1 0.10172605 +1 1.68707732 +1
Ta -3.32018725 +1 0.07955331 +1 3.96420971 +1
Ta 4.10235352 +1 3.34507408 +1 1.37189095 +1
Ta -5.47005650 +1 3.81350330 +1 4.40526984 +1
Ta -3.59640963 +1 -2.11654651 +1 3.06667288 +1
Ta 0.93093316 +1 -2.12025327 +1 1.18360019 +1
Ta -6.36856647 +1 -6.86897978 +1 1.31662618 +1
Ta 4.55209971 +1 -7.06148531 +1 -1.71487766 +1
Ta -1.26179775 +1 -6.96441750 +1 -7.98036710 +1
Ta -2.55579537 +1 -5.50792757 +1 -6.70007827 +1
Ta 1.56302149 +1 -1.39571862 +1 -8.01632426 +1
Ta -7.07109977 +1 -2.48339164 +1 -4.62924928 +1
Ta -2.92191125 +1 3.54652075 +1 -5.15184239 +1
Ta -0.73131526 +1 3.39910821 +1 -5.94538014 +1
Ta -6.58206303 +1 -0.33885422 +1 -5.27177273 +1
Ta 2.05839055 +1 0.76770512 +1 -8.60470817 +1
Ta 0.87895805 +1 -1.44010386 +1 3.37496567 +1
Ta -2.85843641 +1 -0.39501298 +1 1.75554455 +1
Ta -9.02949270 +1 -9.26444526 +1 2.67412758 +1
Ta -5.67119178 +1 -8.65655963 +1 -0.09938683 +1
Ta -1.74932201 +1 -7.41427502 +1 -5.73359585 +1
Ta -2.23819138 +1 -10.21054403 +1 -10.74257284 +1
Ta -10.17757690 +1 -0.21911644 +1 -3.36538553 +1
Ta -8.14594977 +1 -1.58796767 +1 -6.51957846 +1
Br 3.48013519 +1 -1.10021727 +1 0.20013674 +1
Br -3.77975283 +1 -1.94753151 +1 5.95877822 +1
Br 2.93455931 +1 -8.91451744 +1 -3.35447436 +1
Br -4.28299674 +1 -8.50498046 +1 2.58520495 +1
Br 1.14571412 +1 -8.78000215 +1 -9.25384684 +1
Br -4.11361158 +1 -6.26343424 +1 -4.38209194 +1
Br -0.02281238 +1 -0.49081080 +1 -10.30569399 +1
Br -4.92540556 +1 -1.20576634 +1 -3.03801158 +1
Br -2.75924696 +1 -4.85466604 +1 -9.48251737 +1
Br -9.79606706 +1 -3.56060575 +1 -4.11403945 +1
Br -1.21568475 +1 1.38777135 +1 -3.90939752 +1
Br -8.55445439 +1 1.86894335 +1 -5.71674434 +1
Br -1.30503816 +1 1.89683644 +1 2.70150344 +1
Br -6.99487033 +1 1.36079399 +1 4.51090723 +1
Br -2.02023323 +1 -2.95387589 +1 0.64990104 +1
Br -7.57071047 +1 -4.37755259 +1 1.01099100 +1
Br 1.13549072 +1 -7.10687205 +1 -6.15904609 +1
Br -3.77486577 +1 -8.16055287 +1 -9.19804624 +1
Br 1.48264502 +1 -1.91289005 +1 -5.14430598 +1
Br -7.60585202 +1 -4.39969699 +1 -6.82617513 +1
Br -5.22470545 +1 3.59860084 +1 -7.15313529 +1
Br -0.73646360 +1 4.51530321 +1 -3.15061001 +1
Br -6.55949865 +1 0.14110102 +1 -8.16990185 +1
Br 2.57199768 +1 2.61015924 +1 -6.36652425 +1
Br 3.55562716 +1 1.18408142 +1 3.12137824 +1
Br -4.64448366 +1 2.05631606 +1 2.17675680 +1
Br 1.57987200 +1 3.84149537 +1 2.76291971 +1
Br -3.16865241 +1 5.02127306 +1 3.07514609 +1
Br -5.20254386 +1 -1.78087699 +1 0.67197351 +1
Br 2.92637571 +1 -3.44590250 +1 2.94965429 +1
Br -4.26440069 +1 -6.21473655 +1 -0.56926026 +1
Br 2.33691875 +1 -7.41023966 +1 0.14089257 +1
Br -0.80147329 +1 0.33605707 +1 -0.41703334 +1
Br -0.84200095 +1 -0.11226842 +1 5.39822258 +1
Br -7.72579861 +1 3.83531177 +1 2.29754805 +1
Br -6.96675293 +1 3.63253342 +1 6.93894009 +1
Br -1.24232013 +1 -3.48319763 +1 3.96325031 +1
Br 0.65699316 +1 -2.68321442 +1 -1.60874955 +1
Br -7.21476544 +1 -7.31251730 +1 4.14027016 +1
Br -7.90190901 +1 -7.05991467 +1 -1.22119261 +1
Br -1.20265326 +1 -7.59007426 +1 -11.18457740 +1
Br -1.02125652 +1 -4.91112054 +1 -4.30347553 +1
Br -10.86050581 +1 -2.84612139 +1 -6.99466912 +1
Br -8.11882796 +1 -1.97508083 +1 -1.94752370 +1
Br -3.99714485 +1 5.04709048 +1 -2.51836700 +1
Br 0.00882185 +1 3.86232241 +1 -8.77152379 +1
Br -7.46603610 +1 1.08954219 +1 -2.87397621 +1
Br -10.16611466 +1 0.25034005 +1 -7.86752595 +1
Br 2.26457280 +1 2.24672867 +1 -0.39032044 +1
Br -3.33412960 +1 2.61167085 +1 5.74707146 +1
Br -4.65848091 +1 -5.05864864 +1 2.78057605 +1
Br 2.60995952 +1 -5.57902039 +1 -3.00594794 +1
Br -0.02559360 +1 -4.24500841 +1 -7.70569719 +1
Br -4.51669211 +1 -2.75392072 +1 -5.97636881 +1
Br -3.81352076 +1 0.91436269 +1 -5.86344247 +1
Br -0.64687173 +1 0.75167046 +1 -7.29977474 +1
Tv 13.33157850 +1 -0.00453560 +1 -3.39491717 +1
Tv 5.00536100 +1 -3.90600185 +1 16.84724311 +1
Tv -0.21235498 +1 14.49319992 +1 3.45687800 +1