SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 07:49:27 2021
No. of days remaining = 364
Empirical Formula: O64 Pb16 Mo16 = 96 atoms
MERS=(2,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Wulfenite
h=-251.4 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -4210.50014 KCAL/MOL = -17616.73260 KJ/MOL
H.o.F. per unit cell = -263.15626 KCAL, for 16 unit cells, unit cell = O4 Pb1 Mo1
TOTAL ENERGY = -23680.45837 EV
ELECTRONIC ENERGY = -82508231.08040 EV
CORE-CORE REPULSION = 82484550.62203 EV
VOLUME OF UNIT CELL = 385.716 CUBIC ANGSTROMS
DENSITY = 6.322 GRAMS/CC
A = 6.315 ANGSTROMS
B = 9.677 ANGSTROMS
C = 6.312 ANGSTROMS
ALPHA = 90.003 DEGREES
BETA = 90.017 DEGREES
GAMMA = 89.965 DEGREES
VOLUME OF CLUSTER = 1542.86568 ANGSTROMS**3 = 929.135 CM**3/MOLE
GRADIENT NORM = 4.37320 = 0.44634 PER ATOM
NO. OF FILLED LEVELS = 272
IONIZATION POTENTIAL = 8.326737 EV
HOMO LUMO ENERGIES (EV) = -8.327 1.674
MOLECULAR WEIGHT = 5874.2016
Pressure required to constrain translation vectors
Tv( 97) Pressure: -0.04 GPa
Tv( 98) Pressure: -0.01 GPa
Tv( 99) Pressure: -0.01 GPa
SCF CALCULATIONS = 66
WALL-CLOCK TIME = 35 MINUTES AND 57.967 SECONDS
COMPUTATION TIME = 35 MINUTES AND 19.664 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Wulfenite
h=-251.4 hr=crc
Pb 0.23950517 +1 -0.12410926 +1 0.24254546 +1
Mo 3.39326357 +1 -0.16682644 +1 2.66875203 +1
O 4.81631414 +1 -0.10844391 +1 1.63231511 +1
Pb 3.38550026 +1 0.04489675 +1 -2.17476011 +1
O 1.96164042 +1 -0.14806107 +1 1.64284403 +1
Mo 0.23458509 +1 -0.33968737 +1 5.08336904 +1
O 0.21543682 +1 1.12802638 +1 4.11110812 +1
O 0.25845013 +1 -1.72191565 +1 3.99113439 +1
Pb 3.45227718 +1 -3.42489678 +1 4.95251952 +1
Mo 3.44268118 +1 -3.20789430 +1 0.10513449 +1
O 2.01587312 +1 -3.27778037 +1 1.13504962 +1
O 4.87066356 +1 -3.23651849 +1 1.13605616 +1
Pb 0.29964517 +1 -3.39074605 +1 2.53637290 +1
Mo 0.27553392 +1 -3.17303213 +1 -2.31347199 +1
O 0.29642016 +1 -4.64160226 +1 -1.34116659 +1
O 0.25932135 +1 -1.78631101 +1 -1.22699892 +1
O 1.70474154 +1 -3.11263098 +1 -3.34190196 +1
O -1.15061405 +1 -3.15237790 +1 -3.34819649 +1
O 3.42036320 +1 -1.73636914 +1 -0.86418758 +1
O 3.46315158 +1 -4.59333640 +1 -0.98194110 +1
O -1.19370310 +1 -0.40406037 +1 6.11445228 +1
O 1.66623663 +1 -0.35777152 +1 6.10930668 +1
O 3.41888246 +1 -1.63775587 +1 3.63892575 +1
O 3.38095459 +1 1.22326283 +1 3.75142696 +1
Pb 0.13969762 +1 6.18319543 +1 0.49155301 +1
Mo 3.28591412 +1 6.14955506 +1 2.92158659 +1
O 4.71806265 +1 6.20805242 +1 1.89814456 +1
Pb 3.29876378 +1 6.34106797 +1 -1.90548061 +1
O 1.86288108 +1 6.16700058 +1 1.88299819 +1
Mo 0.14466536 +1 5.97728084 +1 5.35684885 +1
O 0.12742137 +1 7.43641585 +1 4.37070735 +1
O 0.16082305 +1 4.58389753 +1 4.27994664 +1
Pb 3.35742708 +1 2.89173737 +1 5.20659297 +1
Mo 3.34625855 +1 3.08934469 +1 0.38593160 +1
O 1.92665910 +1 3.02478619 +1 1.42750078 +1
O 4.79032723 +1 3.06008097 +1 1.39595087 +1
Pb 0.19508803 +1 2.92381385 +1 2.80814946 +1
Mo 0.19359475 +1 3.12537207 +1 -2.05219936 +1
O 0.21527252 +1 1.66270371 +1 -1.07081634 +1
O 0.17242474 +1 4.51289219 +1 -0.96787222 +1
O 1.61983061 +1 3.18800125 +1 -3.08495852 +1
O -1.23960871 +1 3.14268048 +1 -3.07504126 +1
O 3.32032353 +1 4.55799402 +1 -0.58686599 +1
O 3.35249991 +1 1.70627754 +1 -0.70371162 +1
O -1.28502771 +1 5.92230181 +1 6.38613649 +1
O 1.57558201 +1 5.95831374 +1 6.38536549 +1
O 3.30835619 +1 4.68031209 +1 3.89276930 +1
O 3.26692786 +1 7.53538578 +1 4.01020617 +1
Pb -6.07979195 +1 -0.23940487 +1 0.24442598 +1
Mo -2.91829662 +1 -0.27557892 +1 2.65499256 +1
O -1.49620233 +1 -0.21444194 +1 1.61700218 +1
Pb -2.92090713 +1 -0.09185897 +1 -2.15894787 +1
O -4.35521107 +1 -0.25245766 +1 1.63531692 +1
Mo -6.06467449 +1 -0.44650209 +1 5.08808108 +1
O -6.07838936 +1 1.02086264 +1 4.11445541 +1
O -6.04769040 +1 -1.83425967 +1 4.00219282 +1
Pb -2.86365798 +1 -3.53962347 +1 4.93090905 +1
Mo -2.86525739 +1 -3.34106113 +1 0.13676539 +1
O -4.29750750 +1 -3.39831858 +1 1.16152509 +1
O -1.43530795 +1 -3.35944041 +1 1.16552339 +1
Pb -6.02787012 +1 -3.49429398 +1 2.53766591 +1
Mo -6.01304211 +1 -3.29911878 +1 -2.30079298 +1
O -5.99078597 +1 -4.76899317 +1 -1.32881903 +1
O -6.03082432 +1 -1.91278894 +1 -1.21428157 +1
O -4.58857880 +1 -3.23448776 +1 -3.33556218 +1
O -7.44583131 +1 -3.27303089 +1 -3.32526580 +1
O -2.88246550 +1 -1.87935808 +1 -0.84606184 +1
O -2.84399186 +1 -4.73268962 +1 -0.94242598 +1
O -7.49455037 +1 -0.50101746 +1 6.11492725 +1
O -4.64070767 +1 -0.47069432 +1 6.12471922 +1
O -2.89537148 +1 -1.74755915 +1 3.62172969 +1
O -2.92872796 +1 1.10706511 +1 3.74643696 +1
Pb -6.16833778 +1 6.07356547 +1 0.52051445 +1
Mo -2.99937287 +1 6.01155248 +1 2.92314076 +1
O -1.57398922 +1 6.07514245 +1 1.88918672 +1
Pb -3.02423608 +1 6.23319300 +1 -1.90029501 +1
O -4.43303068 +1 6.03525622 +1 1.89988534 +1
Mo -6.16455341 +1 5.85794483 +1 5.33608854 +1
O -6.18697067 +1 7.32932198 +1 4.36800513 +1
O -6.14250258 +1 4.47104819 +1 4.24828146 +1
Pb -2.96310877 +1 2.76438719 +1 5.21618914 +1
Mo -2.94845344 +1 2.97260501 +1 0.37495346 +1
O -4.37351833 +1 2.90810331 +1 1.40752434 +1
O -1.52060425 +1 2.95343774 +1 1.40690718 +1
Pb -6.10410672 +1 2.80483444 +1 2.79108591 +1
Mo -6.12527599 +1 3.02393288 +1 -2.02923522 +1
O -6.10786949 +1 1.54937602 +1 -1.06331450 +1
O -6.13849788 +1 4.41089366 +1 -0.94259921 +1
O -4.70048142 +1 3.08280743 +1 -3.06246951 +1
O -7.55503012 +1 3.05496915 +1 -3.05828524 +1
O -2.97689406 +1 4.44201305 +1 -0.59784180 +1
O -2.93385809 +1 1.57984954 +1 -0.70422738 +1
O -7.59190460 +1 5.79873492 +1 6.36684562 +1
O -4.73852402 +1 5.84114276 +1 6.37028892 +1
O -2.98073005 +1 4.54431250 +1 3.89756892 +1
O -3.02019353 +1 7.40266780 +1 4.00285143 +1
Tv -0.19772124 +1 12.61807315 +1 0.52542462 +1
Tv -0.01025713 +1 0.40832326 +1 -9.66841498 +1
Tv -12.62140799 +1 -0.20166150 +1 0.00560630 +1