SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 08:53:46 2021
No. of days remaining = 364
Empirical Formula: O32 Zr4 W8 = 44 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
ZrW2O8
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2853.19323 KCAL/MOL = -11937.76046 KJ/MOL
H.o.F. per unit cell = -713.29831 KCAL, for 4 unit cells, unit cell = O8 Zr1 W2
TOTAL ENERGY = -11286.22443 EV
ELECTRONIC ENERGY = -27494803.97599 EV
CORE-CORE REPULSION = 27483517.75157 EV
VOLUME OF UNIT CELL = 765.946 CUBIC ANGSTROMS
DENSITY = 5.090 GRAMS/CC
A = 9.151 ANGSTROMS
B = 9.154 ANGSTROMS
C = 9.144 ANGSTROMS
ALPHA = 89.908 DEGREES
BETA = 90.257 DEGREES
GAMMA = 90.277 DEGREES
GRADIENT NORM = 4.66704 = 0.70358 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 9.078661 EV
HOMO LUMO ENERGIES (EV) = -9.079 0.616
MOLECULAR WEIGHT = 2347.6608
Pressure required to constrain translation vectors
Tv( 45) Pressure: 0.12 GPa
Tv( 46) Pressure: 0.08 GPa
Tv( 47) Pressure: 0.06 GPa
SCF CALCULATIONS = 14
WALL-CLOCK TIME = 4 MINUTES AND 24.686 SECONDS
COMPUTATION TIME = 4 MINUTES AND 20.306 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
ZrW2O8
Zr 0.06520080 +1 -0.07842935 +1 -0.04967632 +1
O 0.31318453 +1 -2.07302611 +1 0.27370025 +1
O 2.58040988 +1 -4.30463050 +1 0.23876654 +1
O -0.30553529 +1 -0.26159878 +1 -2.04140833 +1
O -0.28266769 +1 -2.48243725 +1 -4.30209191 +1
O -2.55173403 +1 -0.27747144 +1 -4.29747397 +1
O 4.27435835 +1 0.27668988 +1 -2.51615897 +1
O 4.28776897 +1 2.53100901 +1 -0.27806374 +1
O 2.05600157 +1 0.28560489 +1 -0.25979306 +1
O 4.95417545 +1 -4.88252002 +1 1.98542960 +1
O -4.33217493 +1 2.06027579 +1 -4.85467094 +1
O -1.99701200 +1 -4.94729891 +1 4.26348259 +1
O 0.35622531 +1 -4.33666681 +1 2.48979649 +1
O -0.59564556 +1 3.60882939 +1 -2.78498235 +1
O -0.96406091 +1 1.72700288 +1 -0.51676804 +1
O -2.85078015 +1 3.99234537 +1 -0.91014201 +1
O 0.56640762 +1 0.91678497 +1 1.76277839 +1
O 0.95057676 +1 2.77906341 +1 4.03932949 +1
O 2.82937495 +1 0.51131387 +1 3.63829752 +1
O -4.00122910 +1 -1.04709146 +1 2.80991080 +1
O -3.57842961 +1 -2.86517684 +1 0.50365620 +1
O -1.72666209 +1 -0.59761594 +1 0.96230218 +1
O 4.04691029 +1 -3.60760680 +1 -1.78742855 +1
O -5.54748468 +1 -1.75255734 +1 -4.04111381 +1
O 1.78112915 +1 -4.10160996 +1 5.52196719 +1
O -0.05983066 +1 4.52265575 +1 0.02168485 +1
O 0.03721183 +1 -0.02791797 +1 4.55077089 +1
O -4.52201704 +1 -0.06232433 +1 0.03162626 +1
O 4.53443682 +1 -4.50053654 +1 -4.59642154 +1
O 2.31982796 +1 -2.33716044 +1 2.22456509 +1
O -2.26459848 +1 -2.24873079 +1 -2.31034684 +1
O 2.30002784 +1 2.26049799 +1 -2.25146827 +1
O 6.94510108 +1 -6.85072576 +1 2.25155899 +1
W 1.29406274 +1 -3.35887296 +1 1.20634356 +1
W -1.25637883 +1 -1.21616251 +1 -3.33474068 +1
W 3.32899372 +1 1.24450703 +1 -1.23027537 +1
W 5.89219814 +1 -5.85860868 +1 3.27136385 +1
W -1.11654677 +1 3.46001751 +1 -1.04790829 +1
W 1.09673963 +1 1.04851708 +1 3.49785767 +1
W -3.45910416 +1 -1.14221787 +1 1.07509000 +1
W 3.48221095 +1 -3.45146888 +1 -3.50980541 +1
Zr -4.54601446 +1 0.06136331 +1 -4.52486849 +1
Zr 4.57526523 +1 -4.63147494 +1 0.00191409 +1
Zr -0.00277009 +1 -4.59008434 +1 4.47642815 +1
Tv 9.15042905 +1 0.03902825 +1 0.00619393 +1
Tv -0.08331520 +1 9.15323726 +1 0.10359120 +1
Tv -0.03537508 +1 0.11776955 +1 -9.14329829 +1