SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 01:07:32 2021
No. of days remaining = 364
Empirical Formula: F48 Tc8 = 56 atoms
MERS=(2,1,1) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Technetium(vi) hexafluoride (TcF6) (ICSD 1211848)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2366.26627 KCAL/MOL = -9900.45809 KJ/MOL
H.o.F. per unit cell = -295.78328 KCAL, for 8 unit cells, unit cell = F6 Tc1
TOTAL ENERGY = -24046.84310 EV
ELECTRONIC ENERGY = -90006597.58976 EV
CORE-CORE REPULSION = 89982550.74666 EV
VOLUME OF UNIT CELL = 277.312 CUBIC ANGSTROMS
DENSITY = 5.099 GRAMS/CC
A = 4.482 ANGSTROMS
B = 7.915 ANGSTROMS
C = 7.817 ANGSTROMS
ALPHA = 89.945 DEGREES
BETA = 89.920 DEGREES
GAMMA = 90.000 DEGREES
VOLUME OF CLUSTER = 554.62468 ANGSTROMS**3 = 334.003 CM**3/MOLE
GRADIENT NORM = 4.38677 = 0.58621 PER ATOM
(SZ) = 0.000000
(S**2) = 4.016389
NO. OF ALPHA ELECTRONS = 196
NO. OF BETA ELECTRONS = 196
IONIZATION POTENTIAL = 7.326942 EV
ALPHA SOMO LUMO (EV) = -7.334 0.525
BETA SOMO LUMO (EV) = -7.327 0.544
MOLECULAR WEIGHT = 1703.1728
Pressure required to constrain translation vectors
Tv( 57) Pressure: 0.01 GPa
Tv( 58) Pressure: 0.01 GPa
Tv( 59) Pressure: 0.01 GPa
SCF CALCULATIONS = 52
WALL-CLOCK TIME = 23 MINUTES AND 21.067 SECONDS
COMPUTATION TIME = 22 MINUTES AND 56.724 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Technetium(vi) hexafluoride (TcF6) (ICSD 1211848)
F -0.48192452 +1 0.20933681 +1 -0.20180929 +1
F -2.62554949 +1 -1.44893175 +1 -4.02900340 +1
F -2.48719316 +1 -1.48621614 +1 3.83299202 +1
F -4.60145262 +1 -2.25467356 +1 -0.29724339 +1
F -1.19594986 +1 -2.05852245 +1 1.69401787 +1
F -5.85071669 +1 -1.65501083 +1 1.81924793 +1
F 0.79277866 +1 -0.37105560 +1 -2.32148472 +1
F -3.87899714 +1 -0.86602482 +1 -1.97937743 +1
F 1.15566047 +1 2.06395589 +1 0.42190029 +1
F -0.76944017 +1 -2.63931228 +1 -2.82209214 +1
F -4.22355378 +1 -3.26246326 +1 3.40871279 +1
F -6.29773543 +1 -1.05933753 +1 -1.78498202 +1
F -2.84528602 +1 -3.90365360 +1 1.07147574 +1
F -7.69734668 +1 -0.45190368 +1 0.55627656 +1
F 2.57253216 +1 1.39103716 +1 -1.88911717 +1
F -2.23290348 +1 -1.95986031 +1 -0.40863481 +1
F 0.18330730 +1 2.18560157 +1 -1.87380048 +1
F -3.14477842 +1 -3.38593335 +1 -2.29043155 +1
F -1.80543609 +1 -3.97325716 +1 3.37901669 +1
F -5.29741589 +1 0.27426643 +1 0.10582627 +1
Tc 1.08187828 +1 0.84329073 +1 -0.95673280 +1
Tc -2.26838399 +1 -1.74569867 +1 -2.23757354 +1
Tc -2.76541832 +1 -2.68121981 +1 2.44681593 +1
Tc -6.18451222 +1 -1.35692052 +1 0.02745201 +1
F 1.86838738 +1 -0.61196789 +1 -0.09917753 +1
F -1.47495884 +1 -0.05785895 +1 -2.23840834 +1
F -3.61177032 +1 -1.28181017 +1 1.55048238 +1
F -6.97463830 +1 -3.04848422 +1 0.02125173 +1
F -0.60407103 +1 4.49871366 +1 -1.52108408 +1
F -2.63368905 +1 2.85589859 +1 -5.32722544 +1
F -2.54476449 +1 2.83982857 +1 2.55792576 +1
F -4.67561157 +1 2.08573047 +1 -1.53322204 +1
F -1.29359745 +1 2.24461968 +1 0.47061094 +1
F -5.92880117 +1 2.64546276 +1 0.55485836 +1
F 0.61363111 +1 3.90916227 +1 -3.52964114 +1
F -3.94830384 +1 3.45712905 +1 -3.20570307 +1
F 1.07163939 +1 6.45164902 +1 -0.91440650 +1
F -0.83296500 +1 1.65286537 +1 -4.00108525 +1
F -4.34014892 +1 1.06915431 +1 2.16192464 +1
F -6.35579491 +1 3.23075724 +1 -3.05762969 +1
F -2.92647161 +1 0.41868713 +1 -0.18958025 +1
F -7.78969670 +1 3.86810034 +1 -0.70441108 +1
F 2.51377070 +1 5.72131029 +1 -3.07304653 +1
F -2.22790926 +1 2.31104110 +1 -1.70393284 +1
F -0.06435398 +1 6.37576792 +1 -3.15150861 +1
F -3.21047396 +1 0.95214062 +1 -3.56978103 +1
F -1.94543829 +1 0.28453552 +1 2.13431368 +1
F -5.42203492 +1 4.60754714 +1 -1.17193106 +1
Tc 0.98369672 +1 5.15412707 +1 -2.21540363 +1
Tc -2.34230457 +1 2.59373190 +1 -3.52007425 +1
Tc -2.86479468 +1 1.61300555 +1 1.21039511 +1
Tc -6.27810570 +1 2.95796022 +1 -1.23514559 +1
F 1.88039067 +1 3.76893399 +1 -1.35454672 +1
F -1.61704696 +1 4.31316207 +1 -3.55106640 +1
F -3.67884042 +1 3.03317509 +1 0.31661431 +1
F -7.03891225 +1 1.25536837 +1 -1.21342323 +1
Tv -0.17826707 +1 8.60575662 +1 -2.50230988 +1
Tv 3.97522859 +1 -1.83482175 +1 -6.59345514 +1
Tv 6.76163366 +1 1.23435922 +1 3.72414477 +1