SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 08:47:58 2021
No. of days remaining = 363
Empirical Formula: Mo8 F48 = 56 atoms
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Molybdenum(vi) hexafluoride (MoF6) (ICSD 36219)
h=-372.3 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3051.69067 KCAL/MOL = -12768.27377 KJ/MOL
H.o.F. per unit cell = -381.46133 KCAL, for 8 unit cells, unit cell = Mo1 F6
TOTAL ENERGY = -23998.78635 EV
ELECTRONIC ENERGY = -62427484.11975 EV
CORE-CORE REPULSION = 62403485.33340 EV
VOLUME OF UNIT CELL = 288.538 CUBIC ANGSTROMS
DENSITY = 4.833 GRAMS/CC
A = 8.032 ANGSTROMS
B = 8.161 ANGSTROMS
C = 4.415 ANGSTROMS
ALPHA = 93.727 DEGREES
BETA = 88.347 DEGREES
GAMMA = 88.114 DEGREES
VOLUME OF CLUSTER = 577.07652 ANGSTROMS**3 = 347.523 CM**3/MOLE
GRADIENT NORM = 4.75962 = 0.63603 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 11.737633 EV
HOMO LUMO ENERGIES (EV) = -11.738 -0.974
MOLECULAR WEIGHT = 1679.4432
Pressure required to constrain translation vectors
Tv( 57) Pressure: 0.04 GPa
Tv( 58) Pressure: -0.02 GPa
Tv( 59) Pressure: 0.25 GPa
SCF CALCULATIONS = 15
WALL-CLOCK TIME = 5 MINUTES AND 12.721 SECONDS
COMPUTATION TIME = 5 MINUTES AND 11.069 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Molybdenum(vi) hexafluoride (MoF6) (ICSD 36219)
h=-372.3 hr=crc
Mo -0.14219873 +1 0.37574117 +1 0.04025262 +1
Mo -3.83526789 +1 -1.03552732 +1 -1.41386015 +1
Mo -0.95787326 +1 -5.80426540 +1 1.23474244 +1
Mo 0.36717662 +1 -1.82812293 +1 4.77638380 +1
F -0.10580048 +1 -1.20180545 +1 -0.90934936 +1
F -5.14585451 +1 -0.34994181 +1 0.03178612 +1
F -0.71255741 +1 -5.53126749 +1 3.23424643 +1
F 2.14912889 +1 -2.72041448 +1 4.35375407 +1
F -2.40945386 +1 -2.19032119 +1 -1.60689922 +1
F 0.97263920 +1 1.28914073 +1 1.75908374 +1
F -0.45536708 +1 -0.32583065 +1 5.41744004 +1
F -0.85944679 +1 -4.61530923 +1 -0.19689036 +1
F -0.61683622 +1 -0.63751773 +1 1.48114057 +1
F -5.31794994 +1 0.05026351 +1 -2.34377777 +1
F 0.70111438 +1 -6.83224851 +1 1.77073162 +1
F 1.10266576 +1 -0.63372601 +1 3.61565949 +1
F 0.42678936 +1 -4.56416345 +1 1.62762572 +1
F 1.65692648 +1 -0.73287191 +1 5.94461564 +1
F -2.05539851 +1 -0.29282539 +1 -0.31872905 +1
F -3.98733859 +1 -1.76129764 +1 -3.14313530 +1
F 1.45814923 +1 -0.42755552 +1 0.48292193 +1
F -3.66348184 +1 0.92077055 +1 -1.22040993 +1
F -2.47492135 +1 -6.45791797 +1 2.38629613 +1
F -1.05412347 +1 -1.75589063 +1 3.65350002 +1
F -2.10915894 +1 -4.43830353 +1 1.65632517 +1
F 0.00053223 +1 -3.83765850 +1 4.83430256 +1
F 1.35194879 +1 1.10184169 +1 -1.38411059 +1
F -3.91138380 +1 -2.15573531 +1 0.03516825 +1
Mo 2.50909329 +1 -1.64970953 +1 -3.42761334 +1
Mo -1.30884448 +1 -3.60664148 +1 -4.60082061 +1
Mo 0.84565020 +1 -7.61509435 +1 -1.99278365 +1
Mo 2.48774677 +1 -3.88098467 +1 2.58833531 +1
F 3.34570533 +1 -3.05945861 +1 -4.68324976 +1
F -2.80341365 +1 -2.38683388 +1 -5.03845288 +1
F -0.19118065 +1 -6.66700821 +1 -0.40940775 +1
F 4.13575021 +1 -4.10635620 +1 1.78953229 +1
F 0.54261206 +1 -3.59356157 +1 -4.49830175 +1
F 2.33339890 +1 -1.08711482 +1 -1.66377523 +1
F 0.76091740 +1 -2.82850071 +1 2.94533108 +1
F 1.58525606 +1 -7.07375064 +1 -3.58179297 +1
F 1.22166028 +1 -2.74859930 +1 -2.74192401 +1
F -2.33360153 +1 -4.18055406 +1 -6.25978380 +1
F 2.60807725 +1 -8.21231391 +1 -1.91771433 +1
F 2.73942796 +1 -2.09996740 +1 2.16293526 +1
F 1.64650084 +1 -6.06018979 +1 -1.42250083 +1
F 4.10783200 +1 -2.95435863 +1 3.60781535 +1
F 1.53741751 +1 -1.72746880 +1 -5.15352433 +1
F -2.09988746 +1 -5.19950288 +1 -4.20108593 +1
F 3.47428743 +1 -2.96419432 +1 -2.54623254 +1
F -1.10977255 +1 -1.71857226 +1 -3.94294117 +1
F -0.59634945 +1 -8.74035688 +1 -1.03689889 +1
F 2.11100726 +1 -3.71568603 +1 0.78944196 +1
F -0.33153922 +1 -6.36487722 +1 -2.67581062 +1
F 2.51627725 +1 -5.76431694 +1 1.79837733 +1
F 3.67691642 +1 -0.78537111 +1 -4.90507737 +1
F -1.15842950 +1 -3.72645932 +1 -2.80179300 +1
Tv 0.00378326 +1 6.17920554 +1 -5.13199755 +1
Tv 6.56327326 +1 3.29906547 +1 3.55659434 +1
Tv 4.76135749 +1 -4.55451438 +1 -5.87897664 +1