SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 06:08:16 2021
No. of days remaining = 363
Empirical Formula: O64 W16 Mg16 = 96 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Magnesium tungstate (MgWO4)
h=-362.3 hr=nist
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -5539.47601 KCAL/MOL = -23177.16761 KJ/MOL
H.o.F. per unit cell = -346.21725 KCAL, for 16 unit cells, unit cell = O4 W1 Mg1
TOTAL ENERGY = -22462.29539 EV
ELECTRONIC ENERGY = -73564464.87148 EV
CORE-CORE REPULSION = 73542002.57609 EV
VOLUME OF UNIT CELL = 146.966 CUBIC ANGSTROMS
DENSITY = 6.150 GRAMS/CC
A = 5.768 ANGSTROMS
B = 4.842 ANGSTROMS
C = 5.264 ANGSTROMS
ALPHA = 91.334 DEGREES
BETA = 90.060 DEGREES
GAMMA = 89.990 DEGREES
VOLUME OF CLUSTER = 1175.73194 ANGSTROMS**3 = 708.042 CM**3/MOLE
GRADIENT NORM = 4.41407 = 0.45051 PER ATOM
NO. OF FILLED LEVELS = 256
IONIZATION POTENTIAL = 9.626146 EV
HOMO LUMO ENERGIES (EV) = -9.626 -2.133
MOLECULAR WEIGHT = 4354.4416
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.06 GPa
Tv( 98) Pressure: 0.01 GPa
Tv( 99) Pressure: 0.02 GPa
SCF CALCULATIONS = 53
WALL-CLOCK TIME = 33 MINUTES AND 29.961 SECONDS
COMPUTATION TIME = 33 MINUTES AND 17.253 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Magnesium tungstate (MgWO4)
h=-362.3 hr=nist
W -0.15427620 +1 -0.14178643 +1 -0.03994785 +1
W -0.35948768 +1 2.27671113 +1 2.20336194 +1
Mg -2.48201598 +1 -0.62156478 +1 2.84132446 +1
Mg 1.98466052 +1 2.71004444 +1 -0.67141656 +1
O 0.43137591 +1 1.72987227 +1 0.36701814 +1
O -1.44966706 +1 -1.66361722 +1 -0.14000783 +1
O -0.95328010 +1 0.40951063 +1 1.80184410 +1
O -1.98978332 +1 0.59824378 +1 -0.67387676 +1
O 0.41432244 +1 -0.18954814 +1 -1.77236720 +1
O 1.17915039 +1 -1.00263945 +1 0.87342296 +1
O -0.86741214 +1 2.31945100 +1 3.95689168 +1
O -1.70893457 +1 3.14742400 +1 1.33853793 +1
W 4.60053434 +1 -2.55095835 +1 -2.27879905 +1
W 4.46711414 +1 -0.23074140 +1 0.00764986 +1
Mg 2.15237750 +1 -2.95522379 +1 0.58626983 +1
Mg 6.81791454 +1 0.32377165 +1 -2.90973299 +1
O 5.15083250 +1 -0.63954365 +1 -1.82876406 +1
O 3.29812488 +1 -4.05185827 +1 -2.37211755 +1
O 3.80055673 +1 -2.03181512 +1 -0.38919388 +1
O 2.76701446 +1 -1.75644751 +1 -2.85057513 +1
O 5.13426202 +1 -2.54013556 +1 -4.01838223 +1
O 5.95229666 +1 -3.37907887 +1 -1.39409007 +1
O 3.93642145 +1 -0.67319650 +1 1.99549143 +1
O 3.06163434 +1 0.76130531 +1 -0.48877673 +1
W -0.22227084 +1 3.07176150 +1 -3.61608345 +1
W -0.41422832 +1 5.48844555 +1 -1.35457702 +1
Mg -2.59431420 +1 2.64385982 +1 -0.74199004 +1
Mg 1.82015258 +1 6.00063366 +1 -4.22440929 +1
O 0.39712814 +1 4.93280402 +1 -3.19849088 +1
O -1.50979987 +1 1.55484349 +1 -3.73263854 +1
O -1.02453028 +1 3.63319281 +1 -1.78612623 +1
O -2.04269047 +1 3.81568251 +1 -4.27232214 +1
O 0.37657724 +1 3.06091522 +1 -5.33986610 +1
O 1.13757599 +1 2.21374153 +1 -2.74410942 +1
O -0.95692653 +1 5.55333535 +1 0.38623660 +1
O -1.74488474 +1 6.35140255 +1 -2.25843596 +1
W 4.53036295 +1 0.75437906 +1 -5.88134708 +1
W 4.47095012 +1 3.19715450 +1 -3.65316334 +1
Mg 2.13624875 +1 0.28929929 +1 -2.98672493 +1
Mg 6.81616546 +1 3.53205902 +1 -6.53405966 +1
O 5.14265436 +1 2.64803957 +1 -5.47945625 +1
O 3.24724241 +1 -0.76904639 +1 -5.92752633 +1
O 3.67225239 +1 1.46879286 +1 -4.05093518 +1
O 2.69681516 +1 1.50448451 +1 -6.46582898 +1
O 5.10577797 +1 0.68559272 +1 -7.60074490 +1
O 5.82220176 +1 -0.06731565 +1 -4.90214873 +1
O 3.59326390 +1 3.32670995 +1 -2.09790179 +1
O 3.30996252 +1 4.47187791 +1 -4.86114667 +1
W 2.78200143 +1 3.04541626 +1 2.92557514 +1
W 2.60005253 +1 5.45258862 +1 5.19408732 +1
Mg 0.47690762 +1 2.57691466 +1 5.83316226 +1
Mg 4.93525361 +1 5.89064952 +1 2.30584697 +1
O 3.40115192 +1 4.89216380 +1 3.35090998 +1
O 1.48777725 +1 1.51717801 +1 2.81922578 +1
O 2.01489126 +1 3.58051328 +1 4.77674715 +1
O 0.94354172 +1 3.78940438 +1 2.31504653 +1
O 3.31827251 +1 2.96525407 +1 1.17981842 +1
O 4.10503702 +1 2.10928367 +1 3.76591571 +1
O 2.06702163 +1 5.49697348 +1 6.93779200 +1
O 1.25644089 +1 6.31452689 +1 4.31260363 +1
W 7.55769434 +1 0.65630525 +1 0.77683410 +1
W 7.35408940 +1 3.08853804 +1 2.99305002 +1
Mg 5.21082231 +1 0.28263208 +1 3.74968588 +1
Mg 9.73659442 +1 3.52062559 +1 0.08422437 +1
O 8.13938909 +1 2.52494234 +1 1.15082233 +1
O 6.24745518 +1 -0.89306063 +1 0.70028429 +1
O 6.73637643 +1 1.21442264 +1 2.58966106 +1
O 5.59229064 +1 1.33609291 +1 0.25281195 +1
O 7.97192637 +1 0.63716374 +1 -0.99239925 +1
O 8.90831831 +1 -0.22948435 +1 1.60220861 +1
O 6.80013950 +1 3.13641258 +1 4.72941415 +1
O 6.02626792 +1 3.95894681 +1 2.09462365 +1
W 2.72216895 +1 6.25792799 +1 -0.65801792 +1
W 2.53613925 +1 8.67130214 +1 1.60675969 +1
Mg 0.37067228 +1 5.83938408 +1 2.26089307 +1
Mg 4.83424147 +1 9.15242431 +1 -1.27566760 +1
O 3.33240349 +1 8.11634480 +1 -0.23850859 +1
O 1.41589475 +1 4.74144889 +1 -0.73005707 +1
O 1.94051810 +1 6.80839930 +1 1.18804748 +1
O 0.88299210 +1 7.00746135 +1 -1.27918774 +1
O 3.21983446 +1 6.21101549 +1 -2.41970627 +1
O 4.06421119 +1 5.35793137 +1 0.18770551 +1
O 2.00549597 +1 8.73398403 +1 3.35064929 +1
O 1.20207510 +1 9.54710481 +1 0.72360666 +1
W 7.54163653 +1 3.93780243 +1 -2.84744964 +1
W 7.29650300 +1 6.33294179 +1 -0.59541626 +1
Mg 5.14681352 +1 3.49370773 +1 0.10723766 +1
Mg 9.70634160 +1 6.74436958 +1 -3.52887587 +1
O 8.12817088 +1 5.79077685 +1 -2.42291518 +1
O 6.16819365 +1 2.43275027 +1 -2.91897584 +1
O 6.68164281 +1 4.46910709 +1 -1.03284627 +1
O 5.69280051 +1 4.72440174 +1 -3.51464808 +1
O 8.04262562 +1 3.84666834 +1 -4.58918905 +1
O 8.83710528 +1 3.02377197 +1 -1.95395709 +1
O 6.77743361 +1 6.36837434 +1 1.15311865 +1
O 5.95626993 +1 7.21684096 +1 -1.45944602 +1
Tv 9.55454001 +1 -4.71918438 +1 -4.41899768 +1
Tv -0.12586094 +1 6.47877662 +1 -7.19538009 +1
Tv 5.89087316 +1 6.37024879 +1 5.96265804 +1