SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 12:06:09 2021
No. of days remaining = 365
Empirical Formula: O32 Os8 = 40 atoms
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Osmium(viii) tetroxide (OsO4)
h=-94.2 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -611.69273 KCAL/MOL = -2559.32240 KJ/MOL
H.o.F. per unit cell = -76.46159 KCAL, for 8 unit cells, unit cell = O4 Os1
TOTAL ENERGY = -12460.31652 EV
ELECTRONIC ENERGY = -27453611.56216 EV
CORE-CORE REPULSION = 27441151.24564 EV
VOLUME OF UNIT CELL = 405.370 CUBIC ANGSTROMS
DENSITY = 4.165 GRAMS/CC
A = 9.704 ANGSTROMS
B = 4.818 ANGSTROMS
C = 9.511 ANGSTROMS
ALPHA = 90.625 DEGREES
BETA = 65.764 DEGREES
GAMMA = 90.731 DEGREES
VOLUME OF CLUSTER = 810.74057 ANGSTROMS**3 = 488.239 CM**3/MOLE
GRADIENT NORM = 4.14826 = 0.65590 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 10.556401 EV
HOMO LUMO ENERGIES (EV) = -10.556 -1.478
MOLECULAR WEIGHT = 2033.5808
Pressure required to constrain translation vectors
Tv( 41) Pressure: 0.05 GPa
Tv( 42) Pressure: 0.04 GPa
Tv( 43) Pressure: -0.10 GPa
SCF CALCULATIONS = 38
WALL-CLOCK TIME = 7 MINUTES AND 8.883 SECONDS
COMPUTATION TIME = 7 MINUTES AND 2.063 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Osmium(viii) tetroxide (OsO4)
h=-94.2 hr=crc
Os 0.17236929 +1 -0.00456359 +1 -0.06990506 +1
O -4.63906202 +1 -0.09052648 +1 -4.60276756 +1
O -6.65984837 +1 2.02085069 +1 -4.70051472 +1
O -5.82330027 +1 0.68590654 +1 -7.05522315 +1
O -4.05958298 +1 2.49582165 +1 -5.71915798 +1
Os -5.28951799 +1 1.26996125 +1 -5.49008418 +1
Os -4.17057105 +1 -2.30426689 +1 -2.00859385 +1
O -3.53968704 +1 -3.62891953 +1 -1.04863219 +1
O -5.46272877 +1 -1.52620951 +1 -1.11689319 +1
O -4.81038105 +1 -2.98043164 +1 -3.49087908 +1
O -2.89769772 +1 -1.13261670 +1 -2.27279822 +1
Os -0.55812204 +1 -0.95829779 +1 -5.05141519 +1
O -1.30012830 +1 0.33572234 +1 -5.97218939 +1
O 0.76190229 +1 -1.65392783 +1 -5.96970220 +1
O 0.06895421 +1 -0.26109404 +1 -3.57343153 +1
O -1.75224169 +1 -2.20447190 +1 -4.76268904 +1
O -0.49747762 +1 1.35300292 +1 -0.94763211 +1
O 1.54989992 +1 -0.73459712 +1 -0.86554902 +1
O 0.68651723 +1 0.57832344 +1 1.50180203 +1
O -1.05016574 +1 -1.24098670 +1 0.14192310 +1
Os -0.15639148 +1 4.57882660 +1 1.34499762 +1
O -4.93868992 +1 4.51997580 +1 -3.19279910 +1
O -7.01295897 +1 6.58234617 +1 -3.31194857 +1
O -6.11316896 +1 5.25424052 +1 -5.65782806 +1
O -4.41240388 +1 7.10926441 +1 -4.31090690 +1
Os -5.62041875 +1 5.86008771 +1 -4.08750529 +1
Os -4.51800640 +1 2.25186259 +1 -0.55501050 +1
O -3.83637118 +1 0.92405052 +1 0.36556068 +1
O -5.83629164 +1 2.96638339 +1 0.35199189 +1
O -5.14496663 +1 1.58746562 +1 -2.04818901 +1
O -3.28433283 +1 3.46765442 +1 -0.80190244 +1
Os -0.93199547 +1 3.59702388 +1 -3.61423862 +1
O -1.57823199 +1 4.92045301 +1 -4.56509257 +1
O 0.34066600 +1 2.80182325 +1 -4.51931555 +1
O -0.24908041 +1 4.28285288 +1 -2.15518651 +1
O -2.20231184 +1 2.43512622 +1 -3.30281603 +1
O -0.79441042 +1 5.94841991 +1 0.46150856 +1
O 1.22468837 +1 3.84142016 +1 0.56281441 +1
O 0.34816567 +1 5.16205950 +1 2.92024386 +1
O -1.39801667 +1 3.35902120 +1 1.54063916 +1
Tv 9.38417456 +1 -0.30635646 +1 2.45046438 +1
Tv -0.55562548 +1 9.20503227 +1 2.79182602 +1
Tv 1.60628941 +1 -2.73138599 +1 8.96712428 +1