SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 12:25:10 2021
No. of days remaining = 365
Empirical Formula: O72 = 72 atoms
MERS=(3,3,2) UHF Z=2 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Oxygen (O2) (ICSD 18311)
h=0 element
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 62.65048 KCAL/MOL = 262.12962 KJ/MOL
H.o.F. per unit cell = 1.74029 KCAL, for 36 unit cells, unit cell = O2
TOTAL ENERGY = -21128.22239 EV
ELECTRONIC ENERGY = -51855735.31759 EV
CORE-CORE REPULSION = 51834607.09520 EV
VOLUME OF UNIT CELL = 103.331 CUBIC ANGSTROMS
DENSITY = 1.028 GRAMS/CC
A = 5.179 ANGSTROMS
B = 3.979 ANGSTROMS
C = 6.382 ANGSTROMS
ALPHA = 90.390 DEGREES
BETA = 128.204 DEGREES
GAMMA = 89.895 DEGREES
VOLUME OF CLUSTER = 1859.95805 ANGSTROMS**3 = 1120.092 CM**3/MOLE
GRADIENT NORM = 12.83223 = 1.51229 PER ATOM
(SZ) = 0.000000
(S**2) = 35.999965
NO. OF ALPHA ELECTRONS = 216
NO. OF BETA ELECTRONS = 216
IONIZATION POTENTIAL = 10.095123 EV
ALPHA SOMO LUMO (EV) = -10.095 0.117
BETA SOMO LUMO (EV) = -10.096 0.116
MOLECULAR WEIGHT = 1151.9568
Pressure required to constrain translation vectors
Tv( 73) Pressure: 0.20 GPa
Tv( 74) Pressure: 0.32 GPa
Tv( 75) Pressure: 0.17 GPa
SCF CALCULATIONS = 30
WALL-CLOCK TIME = 2 MINUTES AND 20.125 SECONDS
COMPUTATION TIME = 2 MINUTES AND 18.005 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,3,2) UHF Z=2 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Oxygen (O2) (ICSD 18311)
h=0 element
O -0.25025712 +1 -0.13633202 +1 -0.28039309 +1
O -1.14818911 +1 0.38596942 +1 -0.73211910 +1
O -2.21581941 +1 -3.26949835 +1 -0.31495143 +1
O -3.06359709 +1 -2.67621175 +1 -0.77626598 +1
O 0.68616944 +1 -4.11492430 +1 2.92513845 +1
O -0.21443024 +1 -3.58094831 +1 2.49269614 +1
O -1.35773941 +1 -7.20321101 +1 2.85854948 +1
O -2.19564219 +1 -6.61225738 +1 2.37701095 +1
O 1.65619317 +1 -8.12804851 +1 6.17500592 +1
O 0.75642124 +1 -7.59327490 +1 5.74181544 +1
O -0.36849464 +1 -11.16712652 +1 6.12195795 +1
O -1.22676795 +1 -10.61628158 +1 5.62858134 +1
O -0.30484092 +1 2.23636055 +1 2.72653275 +1
O -1.20170128 +1 2.75825961 +1 2.27224857 +1
O -2.35737600 +1 -0.84791043 +1 2.78348929 +1
O -3.20792161 +1 -0.28093304 +1 2.29532832 +1
O 0.63410893 +1 -1.73937254 +1 5.93719417 +1
O -0.26588887 +1 -1.21159808 +1 5.49594898 +1
O -1.46664974 +1 -4.80680243 +1 5.97501150 +1
O -2.30538878 +1 -4.22690869 +1 5.48165185 +1
O 1.61165762 +1 -5.76607030 +1 9.18788647 +1
O 0.71080713 +1 -5.23310959 +1 8.75462376 +1
O -0.44452888 +1 -8.83083717 +1 9.23967228 +1
O -1.29704433 +1 -8.25908689 +1 8.76048967 +1
O -0.26388766 +1 4.78536953 +1 5.86909135 +1
O -1.14376968 +1 5.30927980 +1 5.38480482 +1
O -2.34223510 +1 1.60833754 +1 5.81209551 +1
O -3.19518467 +1 2.17304072 +1 5.32531718 +1
O 0.62477474 +1 0.83672284 +1 9.06059268 +1
O -0.25093988 +1 1.38911697 +1 8.60126204 +1
O -1.45153234 +1 -2.34395599 +1 9.00246040 +1
O -2.29269201 +1 -1.76257414 +1 8.51496319 +1
O 1.58116181 +1 -3.15418851 +1 12.27387236 +1
O 0.69214035 +1 -2.60655147 +1 11.83446692 +1
O -0.43370240 +1 -6.35847190 +1 12.26266866 +1
O -1.29018239 +1 -5.79336341 +1 11.78255884 +1
O 3.82598496 +1 3.48958572 +1 -3.27844908 +1
O 2.95935044 +1 4.04688327 +1 -3.74907307 +1
O 1.73078054 +1 0.34924651 +1 -3.38342707 +1
O 0.82924696 +1 0.87850230 +1 -3.81985814 +1
O 4.78992815 +1 -0.51308098 +1 -0.05235617 +1
O 3.94623931 +1 0.07869023 +1 -0.52283936 +1
O 2.66469350 +1 -3.63119427 +1 -0.16388255 +1
O 1.78476891 +1 -3.09014485 +1 -0.62883365 +1
O 5.67709618 +1 -4.46998549 +1 3.15455642 +1
O 4.83369175 +1 -3.88185549 +1 2.67926738 +1
O 3.57392799 +1 -7.58983362 +1 3.08916122 +1
O 2.69688594 +1 -7.06617617 +1 2.59949178 +1
O 3.81122339 +1 5.90837679 +1 -0.27105987 +1
O 2.95388273 +1 6.47215200 +1 -0.75107149 +1
O 1.74735009 +1 2.95535619 +1 -0.33517637 +1
O 0.84213016 +1 3.46942548 +1 -0.78195499 +1
O 4.78112968 +1 1.90256622 +1 2.96127218 +1
O 3.94407196 +1 2.49514471 +1 2.48012381 +1
O 2.71732771 +1 -1.05241569 +1 2.90705142 +1
O 1.81684490 +1 -0.53953515 +1 2.44945801 +1
O 5.66850748 +1 -2.06106316 +1 6.16338937 +1
O 4.83456393 +1 -1.46596648 +1 5.68021524 +1
O 3.67586615 +1 -5.06231093 +1 6.16001776 +1
O 2.78373147 +1 -4.53681725 +1 5.70042735 +1
O 3.72040003 +1 8.31307950 +1 2.87418118 +1
O 2.84570262 +1 8.84766953 +1 2.39194003 +1
O 1.68853145 +1 5.32866035 +1 2.72426553 +1
O 0.78916585 +1 5.85460253 +1 2.27953734 +1
O 4.65680116 +1 4.33761197 +1 6.08426452 +1
O 3.81393585 +1 4.93125049 +1 5.61467475 +1
O 2.65257182 +1 1.33637931 +1 5.96073999 +1
O 1.75548821 +1 1.86036982 +1 5.50912413 +1
O 5.50322355 +1 0.38005097 +1 9.25788245 +1
O 4.66332388 +1 0.98773963 +1 8.80099133 +1
O 3.60732567 +1 -2.67518532 +1 9.20772485 +1
O 2.72040135 +1 -2.13692716 +1 8.75279603 +1
Tv 2.83086915 +1 -11.85643746 +1 9.63182656 +1
Tv -0.08258006 +1 7.49660140 +1 9.28759959 +1
Tv 8.42418938 +1 7.44440030 +1 -6.04553400 +1