SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 14:09:46 2021
No. of days remaining = 365
Empirical Formula: Pt16 F64 = 80 atoms
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Platinum(iv) tetrafluoride (PtF4) (ICSD 71579)
h=-162.8 hr=guess
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2168.94146 KCAL/MOL = -9074.85109 KJ/MOL
H.o.F. per unit cell = -135.55884 KCAL, for 16 unit cells, unit cell = Pt1 F4
TOTAL ENERGY = -37893.87278 EV
ELECTRONIC ENERGY = -126467310.76771 EV
CORE-CORE REPULSION = 126429416.89493 EV
VOLUME OF UNIT CELL = 530.598 CUBIC ANGSTROMS
DENSITY = 6.787 GRAMS/CC
A = 5.561 ANGSTROMS
B = 9.780 ANGSTROMS
C = 9.878 ANGSTROMS
ALPHA = 89.985 DEGREES
BETA = 80.983 DEGREES
GAMMA = 90.005 DEGREES
VOLUME OF CLUSTER = 1061.19502 ANGSTROMS**3 = 639.066 CM**3/MOLE
GRADIENT NORM = 4.63130 = 0.51780 PER ATOM
NO. OF FILLED LEVELS = 304
IONIZATION POTENTIAL = 8.891157 EV
HOMO LUMO ENERGIES (EV) = -8.891 -0.409
MOLECULAR WEIGHT = 4337.3376
Pressure required to constrain translation vectors
Tv( 81) Pressure: -0.01 GPa
Tv( 82) Pressure: -0.02 GPa
Tv( 83) Pressure: -0.05 GPa
SCF CALCULATIONS = 22
WALL-CLOCK TIME = 12 MINUTES AND 36.781 SECONDS
COMPUTATION TIME = 12 MINUTES AND 25.478 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Platinum(iv) tetrafluoride (PtF4) (ICSD 71579)
h=-162.8 hr=guess
Pt 0.12184571 +1 0.13510958 +1 0.01484019 +1
Pt 1.45375324 +1 -1.59441891 +1 -4.52378601 +1
Pt -4.27361757 +1 -3.34490896 +1 0.25671266 +1
Pt -0.47005274 +1 -3.47829004 +1 0.41695086 +1
Pt -4.49975442 +1 2.91645404 +1 -2.74071898 +1
Pt -0.69678735 +1 2.79334856 +1 -2.58350949 +1
Pt -6.41428149 +1 1.02602640 +1 2.20008883 +1
Pt -5.07820822 +1 -0.68904469 +1 -2.35660269 +1
F -2.64056198 +1 2.71291511 +1 -3.22640220 +1
F -6.32287677 +1 3.14452308 +1 -2.14684606 +1
F -7.05377828 +1 -0.86107485 +1 1.75820948 +1
F -0.57121732 +1 1.10446068 +1 -1.65186721 +1
F -4.55817013 +1 0.82167933 +1 1.70233373 +1
F -8.23335007 +1 1.25257382 +1 2.80524501 +1
F -2.68124456 +1 2.69235429 +1 1.49396787 +1
F -2.47739107 +1 -0.73274365 +1 3.26463553 +1
F 1.97958913 +1 -0.07220110 +1 -0.47490226 +1
F -1.69858990 +1 0.36793157 +1 0.61069383 +1
F -2.44253344 +1 -3.58953848 +1 4.52778334 +1
F -2.74152132 +1 5.48996041 +1 0.26130731 +1
F -2.41322937 +1 -3.55469033 +1 -0.22282442 +1
F -6.09455365 +1 -3.10515618 +1 0.85176320 +1
F -0.53148731 +1 -1.74534151 +1 -0.43079751 +1
F -7.12974051 +1 1.96716564 +1 0.52822577 +1
F 0.64727519 +1 -1.07829886 +1 -2.91224052 +1
F -3.29993912 +1 -0.54879761 +1 -1.78883637 +1
F -3.67362249 +1 -4.24087129 +1 1.78572512 +1
F -3.93445464 +1 4.63107464 +1 -2.23591530 +1
F -1.27566690 +1 -2.97963197 +1 2.03288441 +1
F 1.08150124 +1 2.89741924 +1 -2.00781184 +1
F 0.72011185 +1 -0.75566039 +1 1.54877098 +1
F -5.83900362 +1 2.74572444 +1 2.67272849 +1
F -1.47295161 +1 3.29972345 +1 -0.95501080 +1
F 1.31082671 +1 -3.37453493 +1 0.98365420 +1
F -5.78669042 +1 0.16231596 +1 3.73785064 +1
F 0.72172387 +1 1.84541667 +1 0.48924622 +1
F -5.85743803 +1 -0.14032877 +1 -0.74280396 +1
F 3.23184706 +1 -1.46059587 +1 -3.95363615 +1
F -3.88238897 +1 2.06453668 +1 -1.19207645 +1
F -3.69435019 +1 -1.62115262 +1 0.70912398 +1
Pt 2.55775667 +1 1.83844669 +1 4.72028451 +1
Pt 3.91878120 +1 0.05274434 +1 0.16620050 +1
Pt -1.81650866 +1 -1.69422514 +1 4.94912138 +1
Pt 1.97945679 +1 -1.77635218 +1 5.10871067 +1
Pt -2.04814653 +1 4.57362485 +1 1.96079562 +1
Pt 1.75583374 +1 4.49479176 +1 2.10386626 +1
Pt -3.97564832 +1 2.72631664 +1 6.90487871 +1
Pt -2.61415097 +1 0.95726953 +1 2.33538546 +1
F -0.18973926 +1 4.36823492 +1 1.47078852 +1
F -3.86922270 +1 4.80517038 +1 2.55909133 +1
F -4.60803482 +1 0.84098260 +1 6.44436611 +1
F 1.88673206 +1 2.81111542 +1 3.04478432 +1
F -2.11749959 +1 2.52612962 +1 6.41151962 +1
F -5.79442159 +1 2.95561634 +1 7.51438166 +1
F -0.22103622 +1 4.36765933 +1 6.18703089 +1
F -0.05619470 +1 0.96416731 +1 8.00231627 +1
F 4.41769901 +1 1.61618683 +1 4.24473918 +1
F 0.73662741 +1 2.09051341 +1 5.31078129 +1
F -0.00426432 +1 -1.90571973 +1 9.24169218 +1
F -0.29900874 +1 7.17720689 +1 4.98244747 +1
F 0.04092747 +1 -1.90977278 +1 4.45959230 +1
F -3.63313313 +1 -1.44613756 +1 5.55562523 +1
F 1.90911808 +1 -0.04128659 +1 4.26283489 +1
F -4.67349016 +1 3.67268021 +1 5.22536632 +1
F 3.10155599 +1 0.57785725 +1 1.76857410 +1
F -0.83548328 +1 1.11194061 +1 2.89871260 +1
F -1.24049897 +1 -2.57291277 +1 6.49807667 +1
F -1.47918249 +1 6.29183362 +1 2.44725913 +1
F 1.16463230 +1 -1.23789525 +1 6.70779115 +1
F 3.53463852 +1 4.63603776 +1 2.67069699 +1
F 3.13784098 +1 0.94822326 +1 6.26141760 +1
F -3.40095732 +1 4.44202061 +1 7.39331500 +1
F 0.96732867 +1 5.04174688 +1 3.71336991 +1
F 3.75356841 +1 -1.62643669 +1 5.68785997 +1
F -3.36181399 +1 1.86020703 +1 8.44692541 +1
F 3.15732773 +1 3.54643478 +1 5.20451034 +1
F -3.40732943 +1 1.53167320 +1 3.93287170 +1
F 5.69657408 +1 0.18627519 +1 0.73708484 +1
F -1.44233036 +1 3.73853251 +1 3.52361696 +1
F -1.24696062 +1 0.03488662 +1 5.39196468 +1
Tv 4.90489687 +1 3.33406554 +1 9.40875671 +1
Tv 6.29846926 +1 5.38642235 +1 -5.19315050 +1
Tv 6.78267149 +1 -7.13386525 +1 0.82209920 +1