SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 00:19:22 2021
No. of days remaining = 365
Empirical Formula: Ta54 = 54 atoms
MERS=(3,3,3) RELSCF=10 PDBOUT CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tantalum (Ta) (ICSD 652900) bcc
h=0 hr=element
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3925.71081 KCAL/MOL = -16425.17404 KJ/MOL
H.o.F. per unit cell = -72.69835 KCAL, for 54 unit cells, unit cell = Ta1
TOTAL ENERGY = -6432.23202 EV
ELECTRONIC ENERGY = -16611962.53713 EV
CORE-CORE REPULSION = 16605530.30511 EV
VOLUME OF UNIT CELL = 71.574 CUBIC ANGSTROMS
DENSITY = 8.396 GRAMS/CC
A = 4.375 ANGSTROMS
B = 4.158 ANGSTROMS
C = 3.980 ANGSTROMS
ALPHA = 96.263 DEGREES
BETA = 94.303 DEGREES
GAMMA = 93.680 DEGREES
VOLUME OF CLUSTER = 1932.49703 ANGSTROMS**3 = 1163.776 CM**3/MOLE
GRADIENT NORM = 21.25841 = 2.89290 PER ATOM
NO. OF FILLED LEVELS = 135
IONIZATION POTENTIAL = 5.484301 EV
HOMO LUMO ENERGIES (EV) = -5.484 -2.418
MOLECULAR WEIGHT = 9771.1866
Pressure required to constrain translation vectors
Tv( 55) Pressure: 0.07 GPa
Tv( 56) Pressure: -0.01 GPa
Tv( 57) Pressure: -0.00 GPa
SCF CALCULATIONS = 31
WALL-CLOCK TIME = 31 MINUTES AND 45.453 SECONDS
COMPUTATION TIME = 31 MINUTES AND 14.135 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,3,3) RELSCF=10 PDBOUT CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tantalum (Ta) (ICSD 652900) bcc
h=0 hr=element
Ta -1.56643441 +1 -0.50388472 +1 0.27702001 +1
Ta -3.80603087 +1 -0.33125399 +1 0.46553778 +1
Ta 1.09154489 +1 3.85901755 +1 -0.03691114 +1
Ta -1.10458555 +1 3.53605618 +1 -0.09045000 +1
Ta 3.55982705 +1 6.61780038 +1 -0.56274344 +1
Ta 1.36754036 +1 6.32158781 +1 0.10901537 +1
Ta 0.63223939 +1 -2.32643281 +1 -3.19451583 +1
Ta -1.59814678 +1 -2.30770259 +1 -3.30355462 +1
Ta 3.19362807 +1 1.80151939 +1 -2.83597507 +1
Ta 1.05159490 +1 1.66491488 +1 -3.01840388 +1
Ta 5.97140860 +1 5.08127648 +1 -2.81976323 +1
Ta 3.74699193 +1 5.17698115 +1 -2.54874263 +1
Ta 3.26050606 +1 -2.72510589 +1 -6.01991524 +1
Ta 1.12129207 +1 -3.35885973 +1 -5.47000308 +1
Ta 5.41090500 +1 0.40139851 +1 -5.89074161 +1
Ta 3.17761631 +1 -0.39679259 +1 -5.78557030 +1
Ta 7.79075145 +1 3.06310227 +1 -5.50153303 +1
Ta 5.56058895 +1 2.75231904 +1 -5.92867688 +1
Ta 0.84511415 +1 -2.30865220 +1 3.57523892 +1
Ta -2.62288229 +1 -1.35606747 +1 2.09908152 +1
Ta 3.11377250 +1 2.32155543 +1 2.96523933 +1
Ta 0.95468809 +1 1.79502640 +1 3.01396173 +1
Ta 5.65039871 +1 5.15227660 +1 2.47933665 +1
Ta 3.40424467 +1 4.75317173 +1 3.01359455 +1
Ta 2.92962195 +1 -2.84955400 +1 -0.05477497 +1
Ta 0.81842671 +1 -3.35492618 +1 -0.69555138 +1
Ta 5.22421616 +1 -0.15390608 +1 0.59316391 +1
Ta 2.92978990 +1 -0.51142411 +1 0.04199546 +1
Ta 8.11558976 +1 3.70379633 +1 0.14209092 +1
Ta 5.92631906 +1 3.75968843 +1 0.46253953 +1
Ta 5.26875621 +1 -4.79231997 +1 -3.13441610 +1
Ta 3.13613673 +1 -5.27510049 +1 -3.01800354 +1
Ta 7.60883542 +1 -1.81813855 +1 -2.97682449 +1
Ta 5.43677800 +1 -2.23826958 +1 -2.99387128 +1
Ta 10.57157090 +1 2.06991375 +1 -3.13280841 +1
Ta 8.38563658 +1 1.89490250 +1 -3.37538412 +1
Ta 2.89630070 +1 -4.04829246 +1 5.04712812 +1
Ta 0.77320767 +1 -3.19343586 +1 5.57564658 +1
Ta 5.27780100 +1 0.61743911 +1 5.79661381 +1
Ta 3.08646707 +1 0.19642207 +1 5.86154771 +1
Ta 7.65910811 +1 3.38736010 +1 5.46428323 +1
Ta 5.42856000 +1 3.05309813 +1 5.99541603 +1
Ta 4.98387367 +1 -5.34597060 +1 2.38823183 +1
Ta 2.72549704 +1 -5.03770962 +1 2.95300226 +1
Ta 7.70751049 +1 -1.46749792 +1 2.84878893 +1
Ta 5.48049196 +1 -1.35170007 +1 2.64481072 +1
Ta 10.23856737 +1 1.86808635 +1 3.19181644 +1
Ta 8.00644873 +1 2.05292266 +1 3.41397231 +1
Ta 7.24934463 +1 -6.22166936 +1 -0.13708371 +1
Ta 5.02332031 +1 -6.67784424 +1 0.47706651 +1
Ta 9.71632319 +1 -3.49559271 +1 -0.00849867 +1
Ta 7.48185055 +1 -3.82609782 +1 -0.02762017 +1
Ta 11.72363818 +1 0.10354862 +1 -0.17564908 +1
Ta 9.60357149 +1 -0.01149100 +1 -0.06706051 +1
Tv 7.11521124 +1 11.02714586 +1 -0.05200827 +1
Tv 6.50485246 +1 -5.19395066 +1 -9.29214785 +1
Tv 6.19227243 +1 -5.01970993 +1 8.88932074 +1