SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 11:20:23 2021
No. of days remaining = 363
Empirical Formula: Nb54 = 54 atoms
MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Niobium (Nb) (ICSD 76416) bcc
h=0 hr=element
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -311.53063 KCAL/MOL = -1303.44418 KJ/MOL
H.o.F. per unit cell = -5.76909 KCAL, for 54 unit cells, unit cell = Nb1
TOTAL ENERGY = -7377.83156 EV
ELECTRONIC ENERGY = -16787974.70846 EV
CORE-CORE REPULSION = 16780596.87690 EV
VOLUME OF UNIT CELL = 47.288 CUBIC ANGSTROMS
DENSITY = 6.525 GRAMS/CC
A = 3.601 ANGSTROMS
B = 3.610 ANGSTROMS
C = 3.663 ANGSTROMS
ALPHA = 94.106 DEGREES
BETA = 86.283 DEGREES
GAMMA = 94.149 DEGREES
VOLUME OF CLUSTER = 1276.78474 ANGSTROMS**3 = 768.897 CM**3/MOLE
GRADIENT NORM = 12.50938 = 1.70231 PER ATOM
NO. OF FILLED LEVELS = 135
IONIZATION POTENTIAL = 3.463915 EV
HOMO LUMO ENERGIES (EV) = -3.464 -0.501
MOLECULAR WEIGHT = 5016.9456
Pressure required to constrain translation vectors
Tv( 55) Pressure: 0.09 GPa
Tv( 56) Pressure: 0.11 GPa
Tv( 57) Pressure: -0.04 GPa
SCF CALCULATIONS = 35
WALL-CLOCK TIME = 53 MINUTES AND 16.320 SECONDS
COMPUTATION TIME = 52 MINUTES AND 58.543 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Niobium (Nb) (ICSD 76416) bcc
h=0 hr=element
Nb -0.75749718 +1 1.34099761 +1 -0.14385592 +1
Nb -3.18197090 +1 -0.59385426 +1 -0.24490549 +1
Nb 1.66267715 +1 3.32514732 +1 -0.02862741 +1
Nb -1.73850345 +1 4.25082019 +1 -0.10378315 +1
Nb 4.01016600 +1 5.32651750 +1 0.14789897 +1
Nb 0.68092250 +1 6.23216640 +1 0.01242809 +1
Nb 2.01684464 +1 -1.94377813 +1 -2.75920803 +1
Nb -1.37607513 +1 -0.95988233 +1 -2.85173355 +1
Nb 4.47864811 +1 -0.02755923 +1 -2.67543242 +1
Nb 1.03275483 +1 0.96279880 +1 -2.71927581 +1
Nb 5.81554894 +1 4.95967869 +1 -2.45334396 +1
Nb 3.49088129 +1 2.87794959 +1 -2.63590399 +1
Nb 3.28256999 +1 -3.01523732 +1 -5.41449814 +1
Nb -0.13572953 +1 -2.05498504 +1 -5.50762031 +1
Nb 5.68360782 +1 -1.05211962 +1 -5.30645575 +1
Nb 2.30066041 +1 -0.10790366 +1 -5.37419128 +1
Nb 7.05378261 +1 3.86456295 +1 -5.11226080 +1
Nb 4.70052771 +1 1.85784796 +1 -5.26319163 +1
Nb 1.85895799 +1 -2.21550806 +1 2.48519277 +1
Nb -1.52862740 +1 -1.27588925 +1 2.42218855 +1
Nb 3.22723465 +1 2.70025623 +1 2.68184375 +1
Nb 0.87472937 +1 0.68972564 +1 2.52819607 +1
Nb 5.66383744 +1 4.64250528 +1 2.81478842 +1
Nb 2.24389744 +1 5.60726983 +1 2.72363062 +1
Nb 3.63831770 +1 -2.48557068 +1 -0.11319600 +1
Nb 0.22650383 +1 -1.56830675 +1 -0.18381281 +1
Nb 5.98711013 +1 -0.48854144 +1 0.07068147 +1
Nb 2.64831332 +1 0.41902989 +1 -0.07227529 +1
Nb 7.42416866 +1 4.35437801 +1 0.21142387 +1
Nb 4.99685809 +1 2.41827176 +1 0.10937061 +1
Nb 6.44633150 +1 -5.84353525 +1 -2.76253474 +1
Nb 3.00612690 +1 -4.84724025 +1 -2.80048372 +1
Nb 7.78859696 +1 -0.85268064 +1 -2.53681488 +1
Nb 5.46261504 +1 -2.93432516 +1 -2.71972762 +1
Nb 10.19904823 +1 1.07370441 +1 -2.40885987 +1
Nb 6.80472764 +1 2.05338030 +1 -2.49482648 +1
Nb 3.96025217 +1 -2.01936535 +1 5.25699974 +1
Nb 1.63376671 +1 -4.10133458 +1 5.07696001 +1
Nb 6.36952199 +1 -0.09800177 +1 5.38631566 +1
Nb 2.97534292 +1 0.88863796 +1 5.30097157 +1
Nb 8.82556871 +1 1.81799690 +1 5.47282816 +1
Nb 5.38728346 +1 2.81111675 +1 5.42517587 +1
Nb 5.20013351 +1 -3.11463344 +1 2.60004958 +1
Nb 2.84306736 +1 -5.11859230 +1 2.44687523 +1
Nb 7.63911162 +1 -1.16923479 +1 2.73401136 +1
Nb 4.21252497 +1 -0.20644137 +1 2.64008042 +1
Nb 10.03689193 +1 0.80119791 +1 2.84511897 +1
Nb 6.65391616 +1 1.73600288 +1 2.77447696 +1
Nb 7.95168665 +1 -6.30489865 +1 -0.01326902 +1
Nb 4.62479640 +1 -5.39394052 +1 -0.15214576 +1
Nb 9.39538038 +1 -1.45788977 +1 0.12759548 +1
Nb 6.97214640 +1 -3.39583707 +1 0.02639183 +1
Nb 11.81249396 +1 0.52266124 +1 0.24237609 +1
Nb 8.41230606 +1 1.45097436 +1 0.17098600 +1
Tv 6.20934208 +1 8.82952546 +1 0.43476577 +1
Tv 5.79708492 +1 -4.64742952 +1 -7.88075440 +1
Tv 6.31703327 +1 -3.96812559 +1 8.06828718 +1