SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 07:05:00 2021
No. of days remaining = 363
Empirical Formula: O64 W16 Pb16 = 96 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lead tungstate (PbWO4) (ICSD 81550)
h=-269.4 hr=guess
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -7680.62018 KCAL/MOL = -32135.71484 KJ/MOL
H.o.F. per unit cell = -480.03876 KCAL, for 16 unit cells, unit cell = O4 W1 Pb1
TOTAL ENERGY = -23650.21456 EV
ELECTRONIC ENERGY = -67741160.14457 EV
CORE-CORE REPULSION = 67717509.93001 EV
VOLUME OF UNIT CELL = 405.671 CUBIC ANGSTROMS
DENSITY = 7.451 GRAMS/CC
A = 10.075 ANGSTROMS
B = 6.592 ANGSTROMS
C = 6.201 ANGSTROMS
ALPHA = 94.544 DEGREES
BETA = 96.728 DEGREES
GAMMA = 95.140 DEGREES
VOLUME OF CLUSTER = 1622.68524 ANGSTROMS**3 = 977.203 CM**3/MOLE
GRADIENT NORM = 4.86386 = 0.49642 PER ATOM
NO. OF FILLED LEVELS = 272
IONIZATION POTENTIAL = 9.679360 EV
HOMO LUMO ENERGIES (EV) = -9.679 -4.390
MOLECULAR WEIGHT = 7280.7616
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.03 GPa
Tv( 98) Pressure: 0.03 GPa
Tv( 99) Pressure: 0.01 GPa
SCF CALCULATIONS = 495
WALL-CLOCK TIME = 4 HOURS 16 MINUTES AND 59.592 SECONDS
COMPUTATION TIME = 4 HOURS 15 MINUTES AND 11.401 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lead tungstate (PbWO4) (ICSD 81550)
h=-269.4 hr=guess
W -0.24773703 +1 0.28335403 +1 -1.92592056 +1
W 3.52394326 +1 -4.47500379 +1 4.67428944 +1
W -3.30746048 +1 0.21431761 +1 -6.13482154 +1
W 3.06930476 +1 -7.48013608 +1 -1.28260392 +1
Pb -3.65711072 +1 -0.59859769 +1 -2.67576564 +1
Pb 1.70465545 +1 -3.41010039 +1 -2.12307634 +1
Pb 1.93155108 +1 -1.94407807 +1 1.33404283 +1
Pb 1.51900944 +1 0.07248137 +1 4.09833320 +1
O 0.53794899 +1 -1.53075406 +1 -1.90476749 +1
O -2.16718137 +1 1.01429824 +1 -2.49344790 +1
O 3.11427916 +1 -5.45394473 +1 2.88584717 +1
O 2.70481148 +1 -0.19302931 +1 0.36453874 +1
O 2.44340541 +1 -3.48366812 +1 -0.06370298 +1
O -0.20627781 +1 2.04655543 +1 -3.02926834 +1
O -2.37549380 +1 -0.44836617 +1 -4.58607354 +1
O -1.80475213 +1 -4.90119642 +1 -2.98817912 +1
O 1.35548124 +1 2.91779383 +1 7.39198086 +1
O 3.24620909 +1 -0.97216094 +1 3.48006064 +1
O -2.64071997 +1 -3.31215439 +1 -0.64574036 +1
O 0.24409778 +1 -3.65078781 +1 -5.14998356 +1
O 3.98277888 +1 -2.83682456 +1 5.42253218 +1
O 1.87778581 +1 3.03883892 +1 3.09788072 +1
O -0.08228594 +1 1.00728581 +1 -0.27287215 +1
O 1.79119848 +1 0.68454831 +1 -2.39198583 +1
W -0.13268382 +1 6.17906925 +1 -4.25035841 +1
W 3.42075861 +1 0.57830182 +1 -1.19140313 +1
W -2.59785851 +1 4.48301383 +1 -10.37986092 +1
W 1.40088117 +1 -2.54583777 +1 -6.35866566 +1
Pb -5.49893507 +1 3.44617786 +1 -4.48837700 +1
Pb -1.36276137 +1 3.38462935 +1 -6.88562285 +1
Pb -0.26038443 +1 -0.31823615 +1 -3.70310905 +1
Pb 0.45833687 +1 2.86030382 +1 1.36355360 +1
O -1.46857917 +1 4.81528969 +1 -3.43440221 +1
O 0.28193481 +1 7.93357064 +1 -4.99324768 +1
O 3.24888021 +1 -1.50680162 +1 -1.79481273 +1
O 1.75298981 +1 5.60818457 +1 -4.33539324 +1
O 1.35704111 +1 -1.35464087 +1 -4.87256138 +1
O -0.10450359 +1 7.99436291 +1 -8.13545405 +1
O -1.32232762 +1 4.09304999 +1 -9.16675185 +1
O -1.89356297 +1 1.15413529 +1 -6.75489129 +1
O 1.15473475 +1 5.19432196 +1 1.58186807 +1
O 3.16160248 +1 5.00566428 +1 -0.08473898 +1
O -2.22571871 +1 2.89828855 +1 -4.79804017 +1
O 1.85417185 +1 1.35489772 +1 -9.27724926 +1
O 3.11038933 +1 2.23902658 +1 -0.18780322 +1
O 1.59841288 +1 8.90326040 +1 -0.28012428 +1
O -0.11218134 +1 6.64526366 +1 -2.45896914 +1
O -0.36695054 +1 5.10526639 +1 -5.81076516 +1
W 3.55300811 +1 -3.47263032 +1 -1.78739760 +1
W 8.00535732 +1 -6.96392717 +1 0.96781605 +1
W 0.65474689 +1 -4.54594690 +1 -9.63943600 +1
W 4.70667165 +1 -9.78164971 +1 -6.43763087 +1
Pb -1.31159580 +1 -5.14747200 +1 -5.15406358 +1
Pb 2.39289004 +1 -4.00975421 +1 -5.74202386 +1
Pb 4.87489811 +1 -7.05063526 +1 -1.51030802 +1
Pb 5.02289595 +1 -4.72090018 +1 1.53151958 +1
O 3.13231492 +1 -5.44708674 +1 -1.74999842 +1
O 3.18012253 +1 -3.36696012 +1 -3.77720877 +1
O 8.32778173 +1 -7.39663039 +1 -0.77641812 +1
O 6.21597193 +1 -5.82261041 +1 -3.73511783 +1
O 4.86249228 +1 -8.76865549 +1 -8.13692760 +1
O 3.20978577 +1 -2.04120203 +1 -6.83659088 +1
O 1.07685907 +1 -3.98210780 +1 -7.76705682 +1
O 3.29893419 +1 -8.55412336 +1 -5.87363109 +1
O 4.37055194 +1 -3.31760087 +1 3.13224450 +1
O 9.57696021 +1 -2.57084084 +1 0.18967056 +1
O 3.70230615 +1 -7.91002616 +1 -3.31687454 +1
O 2.69903691 +1 -4.94467923 +1 -9.70390702 +1
O 9.64944048 +1 -6.19453722 +1 1.59113015 +1
O 5.25985887 +1 -0.13282058 +1 -1.02141659 +1
O 4.85041358 +1 -3.51574208 +1 -0.35951769 +1
O 5.33089140 +1 -3.63625052 +1 -2.69661669 +1
W 4.92269057 +1 3.23352621 +1 -6.72976859 +1
W 6.72953899 +1 -3.93587067 +1 -4.06088794 +1
W 2.16952221 +1 1.81492039 +1 -13.41233160 +1
W 4.64918373 +1 -4.82755323 +1 -9.93727441 +1
Pb 0.38239671 +1 -0.71307362 +1 -9.52258911 +1
Pb 4.86893047 +1 -0.97372300 +1 -11.66454900 +1
Pb 5.28185603 +1 -2.24910038 +1 -7.37356920 +1
Pb 4.05471347 +1 0.31304567 +1 -2.92805987 +1
O 4.62248672 +1 1.57277611 +1 -6.11363299 +1
O 3.75201936 +1 3.08965264 +1 -8.43993049 +1
O 5.40688252 +1 -3.44447968 +1 -5.48052175 +1
O 6.98096267 +1 3.35702258 +1 -6.41709643 +1
O 4.86337542 +1 -4.17514724 +1 -8.21516742 +1
O 4.30635889 +1 0.53745797 +1 -10.04011099 +1
O 1.66628071 +1 2.40118903 +1 -11.60030266 +1
O 1.28462377 +1 -2.63383936 +1 -9.94043987 +1
O 4.60692123 +1 2.20274687 +1 -1.94587459 +1
O 6.63435500 +1 -0.24664277 +1 -4.64562430 +1
O 0.51338593 +1 -1.34090890 +1 -7.45611598 +1
O 4.54396911 +1 -1.04437776 +1 -13.84398545 +1
O 7.41411138 +1 -2.31271013 +1 -3.09697659 +1
O 3.52525462 +1 4.27704949 +1 -2.68248484 +1
O 5.19781036 +1 4.14783636 +1 -4.86336694 +1
O 6.13226506 +1 2.89759196 +1 -8.50049764 +1
Tv 7.68789890 +1 3.66038248 +1 5.38598004 +1
Tv 0.10701010 +1 9.68551556 +1 -8.94487941 +1
Tv 6.67675104 +1 -7.81670617 +1 -6.93589383 +1