SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 02:53:58 2021
No. of days remaining = 363
Empirical Formula: O64 Pb16 W16 = 96 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lead tungstate (PbWO4) (ICSD 16189)
h=-269.4 hr=guess
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -4895.49417 KCAL/MOL = -20482.74761 KJ/MOL
H.o.F. per unit cell = -305.96839 KCAL, for 16 unit cells, unit cell = O4 Pb1 W1
TOTAL ENERGY = -23529.54622 EV
ELECTRONIC ENERGY = -67600982.85836 EV
CORE-CORE REPULSION = 67577453.31214 EV
VOLUME OF UNIT CELL = 443.665 CUBIC ANGSTROMS
DENSITY = 6.813 GRAMS/CC
A = 12.530 ANGSTROMS
B = 5.640 ANGSTROMS
C = 6.305 ANGSTROMS
ALPHA = 93.057 DEGREES
BETA = 85.947 DEGREES
GAMMA = 91.612 DEGREES
VOLUME OF CLUSTER = 1774.65809 ANGSTROMS**3 = 1068.723 CM**3/MOLE
GRADIENT NORM = 4.95498 = 0.50572 PER ATOM
NO. OF FILLED LEVELS = 272
IONIZATION POTENTIAL = 9.888593 EV
HOMO LUMO ENERGIES (EV) = -9.889 -3.420
MOLECULAR WEIGHT = 7280.7616
Pressure required to constrain translation vectors
Tv( 97) Pressure: -0.00 GPa
Tv( 98) Pressure: 0.09 GPa
Tv( 99) Pressure: 0.01 GPa
SCF CALCULATIONS = 13
WALL-CLOCK TIME = 5 MINUTES AND 59.132 SECONDS
COMPUTATION TIME = 5 MINUTES AND 56.866 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lead tungstate (PbWO4) (ICSD 16189)
h=-269.4 hr=guess
Pb -0.02915241 +1 -0.90525609 +1 -0.22648547 +1
Pb 0.52493507 +1 -4.17414224 +1 2.18015501 +1
Pb -7.43600059 +1 -0.74262861 +1 -3.03383871 +1
Pb -2.95396418 +1 1.28745690 +1 -2.57082595 +1
W -5.39957528 +1 4.25024711 +1 -2.12117498 +1
W -0.08037019 +1 1.24227524 +1 -6.89352830 +1
W 2.49551497 +1 3.46974535 +1 1.68118039 +1
W 2.91183451 +1 -2.53516102 +1 -2.16675948 +1
O -0.23166978 +1 -0.23858665 +1 -5.87789333 +1
O -3.44819749 +1 0.34942184 +1 -0.78536376 +1
O 2.47775143 +1 1.65600543 +1 2.06937472 +1
O -1.36377630 +1 -2.48590292 +1 -1.00815146 +1
O -2.18492375 +1 0.37916984 +1 3.22265003 +1
O 0.99654825 +1 1.60203775 +1 -1.90309067 +1
O -6.08044805 +1 -1.98048723 +1 -4.19403713 +1
O -1.47218510 +1 2.35755958 +1 -1.34006174 +1
O 2.53997222 +1 -3.64827421 +1 -0.63245432 +1
O 0.14847728 +1 -4.14586451 +1 4.43004746 +1
O -4.50409614 +1 2.79235164 +1 -2.77788617 +1
O -8.86144894 +1 -2.36897784 +1 -3.98367915 +1
O -8.96808541 +1 1.42780434 +1 -0.49999616 +1
O -7.09664132 +1 1.13582343 +1 -6.61483006 +1
O -2.49937818 +1 -5.15384587 +1 0.89660109 +1
O 1.04319105 +1 -0.91816302 +1 1.66924407 +1
Pb -0.03831354 +1 1.80110298 +1 5.34007420 +1
Pb 0.34561783 +1 -1.12599184 +1 7.29446043 +1
Pb -7.00693926 +1 3.77885307 +1 2.29489710 +1
Pb -3.55399628 +1 1.85905239 +1 2.19262098 +1
W -5.97439605 +1 5.33490565 +1 2.36548339 +1
W 0.05030353 +1 3.32616290 +1 -1.36539731 +1
W 2.33302238 +1 4.92210419 +1 7.86770143 +1
W 2.30526544 +1 -0.31220248 +1 2.85705951 +1
O 1.19058085 +1 3.17900248 +1 0.15747294 +1
O -4.70443081 +1 1.91512099 +1 4.04030941 +1
O 3.07955696 +1 3.26212792 +1 7.12344009 +1
O -0.91585450 +1 -0.55058727 +1 5.45729430 +1
O -1.92150131 +1 1.65840968 +1 6.78048065 +1
O 1.07320030 +1 4.55599301 +1 2.35009131 +1
O -4.95168580 +1 0.46008778 +1 1.31011473 +1
O -1.46495121 +1 5.43693465 +1 2.18140688 +1
O 2.02807480 +1 -2.17856746 +1 3.77316133 +1
O -0.60057120 +1 -1.95514882 +1 9.12239302 +1
O -4.80291159 +1 3.93291789 +1 1.69105671 +1
O -8.63486906 +1 -0.61045590 +1 1.27605252 +1
O -9.40167543 +1 2.43981299 +1 3.75865193 +1
O -6.71714233 +1 3.80416348 +1 -0.94286250 +1
O -2.03793933 +1 -2.81920449 +1 5.54009149 +1
O 1.30105530 +1 0.99969415 +1 7.33451650 +1
Pb 5.06656463 +1 4.22045369 +1 -1.63132387 +1
Pb 5.07478351 +1 0.05627394 +1 0.08441308 +1
Pb -3.20674168 +1 3.34641283 +1 -6.34628882 +1
Pb 0.48093535 +1 4.17993076 +1 -5.19714850 +1
W -0.63366497 +1 7.75171286 +1 -4.06685167 +1
W 3.80997976 +1 4.75402940 +1 -8.81856946 +1
W 6.65630346 +1 6.98522461 +1 0.54182021 +1
W 7.00220557 +1 1.72094527 +1 -4.15166973 +1
O 4.74539105 +1 4.40795309 +1 -7.15035523 +1
O 0.50611768 +1 3.92841692 +1 -3.00950574 +1
O 6.51249312 +1 5.66040774 +1 -0.70236081 +1
O 3.85580641 +1 1.28317650 +1 -1.53433433 +1
O 3.65113744 +1 4.02865006 +1 0.45515371 +1
O 4.97679157 +1 6.09103397 +1 -5.27621954 +1
O -1.01739304 +1 2.57602231 +1 -5.94463939 +1
O 2.67193193 +1 7.48578642 +1 -4.94028670 +1
O 7.82804520 +1 0.53561393 +1 -2.92363933 +1
O 3.82344330 +1 -0.47425083 +1 1.85832177 +1
O 0.15138776 +1 6.43118131 +1 -5.13486563 +1
O -4.39669841 +1 1.64601454 +1 -6.94666802 +1
O -5.31990206 +1 5.77070610 +1 -3.43440684 +1
O -2.52986304 +1 4.62788045 +1 -8.04933972 +1
O 1.73979122 +1 -0.87883859 +1 -1.60926658 +1
O 6.57418329 +1 2.41771768 +1 0.69217626 +1
Pb 3.31620391 +1 6.10979624 +1 4.21993530 +1
Pb 4.83101476 +1 2.95347589 +1 4.68919647 +1
Pb -2.40577950 +1 5.77540128 +1 0.21472073 +1
Pb 0.91474566 +1 6.92239696 +1 -0.53886467 +1
W -1.28537740 +1 9.37864595 +1 1.42521850 +1
W 4.12842627 +1 7.31638694 +1 -3.87461326 +1
W 6.11181668 +1 9.19600236 +1 4.45725478 +1
W 7.57532810 +1 3.49450695 +1 1.66655404 +1
O 4.17725486 +1 5.81660471 +1 -2.82455254 +1
O 1.21856893 +1 6.51578765 +1 3.98199130 +1
O 6.10780189 +1 7.38862698 +1 5.00427110 +1
O 3.41441489 +1 3.98015307 +1 3.25400827 +1
O 2.45246321 +1 5.75243262 +1 6.26979121 +1
O 4.95782744 +1 7.46157278 +1 1.21480446 +1
O -0.56066302 +1 4.95165623 +1 -0.70621575 +1
O 2.31356291 +1 7.85728094 +1 1.06184911 +1
O 6.74694076 +1 2.85474176 +1 3.44472519 +1
O 4.17129140 +1 0.88875932 +1 7.58091384 +1
O -0.91219507 +1 7.82899309 +1 0.52509216 +1
O -4.08683697 +1 4.94186288 +1 -1.08585008 +1
O -5.74093100 +1 7.05580898 +1 1.49854658 +1
O -2.25888321 +1 7.33150620 +1 -3.38001971 +1
O 1.36714699 +1 0.66218356 +1 4.08398172 +1
O 5.54705170 +1 4.82360925 +1 5.55196086 +1
Tv 9.43387468 +1 -7.71622798 +1 2.90905286 +1
Tv -0.20407619 +1 4.21027301 +1 10.46296922 +1
Tv 8.93564900 +1 8.04884922 +1 -3.78947910 +1