SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 05:17:57 2021
No. of days remaining = 364
Empirical Formula: W8 F48 = 56 atoms
MERS=(2,1,1) PDBOUT CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tungsten(vi) hexafluoride (WF6) (ICSD 4027)
h=-420 hr=guess
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3030.95686 KCAL/MOL = -12681.52350 KJ/MOL
H.o.F. per unit cell = -378.86961 KCAL, for 8 unit cells, unit cell = W1 F6
TOTAL ENERGY = -23909.30594 EV
ELECTRONIC ENERGY = -15951362.13866 EV
CORE-CORE REPULSION = 15927452.83271 EV
VOLUME OF UNIT CELL = 1528.975 CUBIC ANGSTROMS
DENSITY = 1.294 GRAMS/CC
A = 7.314 ANGSTROMS
B = 13.690 ANGSTROMS
C = 15.359 ANGSTROMS
ALPHA = 83.970 DEGREES
BETA = 89.067 DEGREES
GAMMA = 90.893 DEGREES
VOLUME OF CLUSTER = 3057.95081 ANGSTROMS**3 = 1841.540 CM**3/MOLE
GRADIENT NORM = 4.99990 = 0.66814 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 16.115966 EV
HOMO LUMO ENERGIES (EV) = -16.116 -1.675
MOLECULAR WEIGHT = 2382.7232
Pressure required to constrain translation vectors
Tv( 57) Pressure: 0.04 GPa
Tv( 58) Pressure: -0.01 GPa
Tv( 59) Pressure: -0.08 GPa
SCF CALCULATIONS = 24
WALL-CLOCK TIME = 1 MINUTE AND 51.230 SECONDS
COMPUTATION TIME = 1 MINUTE AND 49.133 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) PDBOUT CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tungsten(vi) hexafluoride (WF6) (ICSD 4027)
h=-420 hr=guess
W 0.61711856 +1 0.85016292 +1 -1.54251194 +1
W -6.34864013 +1 -0.63978271 +1 -2.78374876 +1
W -3.81323450 +1 -5.41055182 +1 1.54455877 +1
W 2.04427058 +1 -6.11572498 +1 -2.63934681 +1
F -0.62146502 +1 0.54302458 +1 -2.85477869 +1
F -6.77594790 +1 0.04209537 +1 -1.13915330 +1
F -2.59098066 +1 -5.07254802 +1 2.86489290 +1
F 2.65569880 +1 -6.74551800 +1 -4.24682631 +1
F 1.86362445 +1 1.15138645 +1 -0.23563474 +1
F -5.91935905 +1 -1.30828684 +1 -4.43331349 +1
F -5.03173424 +1 -5.75604411 +1 0.22146996 +1
F 1.43885115 +1 -5.46301707 +1 -1.03991138 +1
F -0.39080638 +1 -0.10638693 +1 -0.35078403 +1
F -7.58421612 +1 0.46597194 +1 -3.56174023 +1
F -2.90674698 +1 -6.94035075 +1 1.10483493 +1
F 3.27321907 +1 -4.76102846 +1 -2.71502690 +1
F -2.79388185 +1 -4.46181856 +1 0.35608981 +1
F 3.25746466 +1 -7.17117625 +1 -1.76272792 +1
F -0.26909608 +1 2.37978050 +1 -1.06799631 +1
F -7.63338097 +1 -1.92915960 +1 -2.58337123 +1
F 1.49656941 +1 -0.67976809 +1 -2.03299238 +1
F -5.06511330 +1 0.65196462 +1 -2.97289365 +1
F -4.83909274 +1 -6.35894791 +1 2.72859277 +1
F 0.81994039 +1 -5.08147745 +1 -3.52438039 +1
F -4.72055891 +1 -3.88485651 +1 1.99071422 +1
F 0.82429378 +1 -7.47889233 +1 -2.55383325 +1
F 1.63673789 +1 1.81034085 +1 -2.72287134 +1
F -5.12057699 +1 -1.76001347 +1 -2.01731239 +1
W 2.43820361 +1 2.92781676 +1 4.92789650 +1
W -5.21795815 +1 2.14008277 +1 3.54827748 +1
W -1.48490273 +1 -2.80653576 +1 7.54019545 +1
W 4.35512652 +1 -4.06475071 +1 3.53718177 +1
F 1.15178667 +1 2.61920814 +1 3.66247697 +1
F -5.91283163 +1 2.80546345 +1 5.10736713 +1
F -0.26951552 +1 -2.42403383 +1 8.85687319 +1
F 5.09723105 +1 -4.71817857 +1 1.99589019 +1
F 3.73613754 +1 3.24306784 +1 6.18080712 +1
F -4.52397367 +1 1.47606359 +1 1.99002227 +1
F -2.69813556 +1 -3.18147658 +1 6.22316057 +1
F 3.61454577 +1 -3.42365485 +1 5.08389789 +1
F 1.49082510 +1 1.94824446 +1 6.14943290 +1
F -6.39239408 +1 3.16853237 +1 2.59144517 +1
F -0.52194221 +1 -4.30091808 +1 7.10391244 +1
F 5.56900867 +1 -2.69388544 +1 3.54090348 +1
F -0.51239333 +1 -1.82242613 +1 6.34127843 +1
F 5.51284721 +1 -5.08855327 +1 4.51996203 +1
F 1.54876630 +1 4.43909733 +1 5.45601163 +1
F -6.43939871 +1 0.77672190 +1 3.58643987 +1
F 3.31241705 +1 1.40851599 +1 4.39886152 +1
F -3.99244257 +1 3.50040436 +1 3.50964261 +1
F -2.47442958 +1 -3.79883564 +1 8.71974250 +1
F 3.20159393 +1 -3.03496584 +1 2.55742023 +1
F -2.43883116 +1 -1.31502432 +1 8.00787197 +1
F 3.14214194 +1 -5.43627218 +1 3.52874890 +1
F 3.39382553 +1 3.91324321 +1 3.71482824 +1
F -4.04368221 +1 1.11604184 +1 4.51003421 +1
Tv 4.18957455 +1 4.99009365 +1 13.09701318 +1
Tv 0.30914815 +1 12.67439159 +1 -5.16621540 +1
Tv 14.74114045 +1 -0.36784189 +1 -4.29605475 +1