SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 12:14:48 2021
No. of days remaining = 363
Empirical Formula: O64 Ni16 W16 = 96 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Nickel(ii) tungstate (NiWO4) (ICSD 15852)
H=-269.7 hr=dean
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -4190.26321 KCAL/MOL = -17532.06128 KJ/MOL
H.o.F. per unit cell = -261.89145 KCAL, for 16 unit cells, unit cell = O4 Ni1 W1
TOTAL ENERGY = -28099.75375 EV
ELECTRONIC ENERGY = -140508913.92036 EV
CORE-CORE REPULSION = 140480814.16660 EV
VOLUME OF UNIT CELL = 118.851 CUBIC ANGSTROMS
DENSITY = 8.566 GRAMS/CC
A = 4.852 ANGSTROMS
B = 5.482 ANGSTROMS
C = 4.468 ANGSTROMS
ALPHA = 89.982 DEGREES
BETA = 89.850 DEGREES
GAMMA = 89.975 DEGREES
VOLUME OF CLUSTER = 950.80464 ANGSTROMS**3 = 572.588 CM**3/MOLE
GRADIENT NORM = 4.34896 = 0.44386 PER ATOM
NO. OF FILLED LEVELS = 320
IONIZATION POTENTIAL = 1.784325 EV
HOMO LUMO ENERGIES (EV) = -1.784 1.819
MOLECULAR WEIGHT = 4904.9216
Pressure required to constrain translation vectors
Tv( 97) Pressure: -0.02 GPa
Tv( 98) Pressure: -0.06 GPa
Tv( 99) Pressure: -0.15 GPa
SCF CALCULATIONS = 39
WALL-CLOCK TIME = 1 HOUR 54 MINUTES AND 21.805 SECONDS
COMPUTATION TIME = 1 HOUR 53 MINUTES AND 15.364 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Nickel(ii) tungstate (NiWO4) (ICSD 15852)
H=-269.7 hr=dean
Ni -0.04744275 +1 -0.12232093 +1 0.02084282 +1
Ni 2.87543659 +1 -0.19719710 +1 -0.09130820 +1
W -1.79278286 +1 -3.36133338 +1 -0.16575266 +1
W -2.50299161 +1 -1.24895051 +1 2.10689874 +1
O -2.93682525 +1 -3.26926411 +1 1.47360742 +1
O -0.24165719 +1 -3.14452111 +1 -1.36673698 +1
O -1.40571880 +1 -1.41527867 +1 0.44184744 +1
O -0.21902123 +1 -0.25957540 +1 -1.89930534 +1
O 1.45273372 +1 1.06336302 +1 -0.23136669 +1
O 0.12262541 +1 0.26958271 +1 1.90642340 +1
O 1.36969546 +1 -1.38101112 +1 0.15691530 +1
O -1.18606136 +1 1.39250470 +1 0.13095839 +1
Ni 3.84588827 +1 -2.09527880 +1 -2.09883205 +1
Ni 6.76898292 +1 -2.17113993 +1 -2.21168487 +1
W 2.10411029 +1 -5.33104080 +1 -2.28215129 +1
W 1.38728397 +1 -3.22689402 +1 -0.00672357 +1
O 0.95389432 +1 -5.25019520 +1 -0.64285742 +1
O 3.65331293 +1 -5.11975060 +1 -3.48754016 +1
O 2.48523243 +1 -3.38625282 +1 -1.67186985 +1
O 3.67631271 +1 -2.23026771 +1 -4.01038671 +1
O 5.35071747 +1 -0.91215599 +1 -2.34740279 +1
O 4.02183580 +1 -1.71354356 +1 -0.21503125 +1
O 5.26779189 +1 -3.35660271 +1 -1.96099283 +1
O 2.69697896 +1 -0.58039586 +1 -1.97456969 +1
Ni -3.31964688 +1 -3.17361432 +1 -3.16349947 +1
Ni -0.38722590 +1 -3.24147453 +1 -3.26698973 +1
W -5.06919289 +1 -6.44215744 +1 -3.32543228 +1
W -5.78388476 +1 -4.28257890 +1 -1.09544478 +1
O -6.12814265 +1 -6.27688362 +1 -1.63873152 +1
O -3.49298897 +1 -6.16038562 +1 -4.52808838 +1
O -4.64651359 +1 -4.45412916 +1 -2.70114915 +1
O -3.46826957 +1 -3.27252780 +1 -5.05177901 +1
O -1.82442576 +1 -1.99321565 +1 -3.43632723 +1
O -3.16133618 +1 -2.81898966 +1 -1.28127617 +1
O -1.87474720 +1 -4.42473791 +1 -2.98748950 +1
O -4.43289415 +1 -1.61507052 +1 -3.03237717 +1
Ni 0.57270500 +1 -5.15202873 +1 -5.27091272 +1
Ni 3.50646424 +1 -5.22160035 +1 -5.37796454 +1
W -1.17217310 +1 -8.42146080 +1 -5.44256608 +1
W -1.89526784 +1 -6.25674937 +1 -3.21335625 +1
O -2.22747142 +1 -8.25372593 +1 -3.75296253 +1
O 0.40125372 +1 -8.13450564 +1 -6.63801069 +1
O -0.75224381 +1 -6.43190725 +1 -4.81216568 +1
O 0.42625298 +1 -5.24908737 +1 -7.17145076 +1
O 2.06133119 +1 -3.96711358 +1 -5.55454789 +1
O 0.72746496 +1 -4.78573568 +1 -3.38804661 +1
O 2.01181004 +1 -6.40012112 +1 -5.10742706 +1
O -0.53633155 +1 -3.60344186 +1 -5.15513807 +1
Ni -0.02751955 +1 -3.37807583 +1 3.07258976 +1
Ni 2.93332028 +1 -3.42089284 +1 3.00006957 +1
W -1.74265606 +1 -6.64366952 +1 2.93532408 +1
W -2.45761171 +1 -4.48195236 +1 5.16446925 +1
O -2.87889758 +1 -6.47015889 +1 4.54222203 +1
O -0.22212516 +1 -6.38557341 +1 1.65008039 +1
O -1.39998381 +1 -4.64787426 +1 3.47747413 +1
O -0.19117159 +1 -3.55014963 +1 1.17522830 +1
O 1.48881384 +1 -2.18534431 +1 2.85050137 +1
O 0.16929875 +1 -2.97257398 +1 4.96205756 +1
O 1.41436133 +1 -4.61336968 +1 3.22110381 +1
O -1.16045794 +1 -1.85301684 +1 3.22698324 +1
Ni 3.86320025 +1 -5.35743090 +1 0.95830759 +1
Ni 6.82350944 +1 -5.39988705 +1 0.88602003 +1
W 2.15504308 +1 -8.62056015 +1 0.82340522 +1
W 1.43115258 +1 -6.45472080 +1 3.05273004 +1
O 1.01329252 +1 -8.44447035 +1 2.42296924 +1
O 3.67022952 +1 -8.35645872 +1 -0.45602807 +1
O 2.48550220 +1 -6.62307191 +1 1.36218887 +1
O 3.70344841 +1 -5.51788101 +1 -0.94145076 +1
O 5.38046985 +1 -4.16472813 +1 0.73768196 +1
O 4.06154672 +1 -4.94943393 +1 2.84851701 +1
O 5.30721225 +1 -6.59333587 +1 1.10568839 +1
O 2.72988346 +1 -3.83223609 +1 1.11221493 +1
Ni -3.27488427 +1 -6.41088490 +1 -0.08190743 +1
Ni -0.35488155 +1 -6.49428702 +1 -0.19451643 +1
W -5.02464990 +1 -9.67516154 +1 -0.26627053 +1
W -5.73379466 +1 -7.56391938 +1 2.00617123 +1
O -6.11935840 +1 -9.51025213 +1 1.40102641 +1
O -3.44414256 +1 -9.36024794 +1 -1.44835382 +1
O -4.59246440 +1 -7.65500089 +1 0.36585250 +1
O -3.41050484 +1 -6.52010190 +1 -1.93594076 +1
O -1.76525625 +1 -5.25739132 +1 -0.30127763 +1
O -3.08830568 +1 -6.00102727 +1 1.76503301 +1
O -1.84352084 +1 -7.65344603 +1 0.02329422 +1
O -4.43671819 +1 -4.91803383 +1 0.07758960 +1
Ni 0.61582043 +1 -8.38206558 +1 -2.19566324 +1
Ni 3.53593369 +1 -8.46719995 +1 -2.30778294 +1
W -1.12895428 +1 -11.64979662 +1 -2.38198858 +1
W -1.84238501 +1 -9.54534722 +1 -0.10843301 +1
O -2.22408226 +1 -11.49123064 +1 -0.71515768 +1
O 0.44947587 +1 -11.32873013 +1 -3.56414769 +1
O -0.69675628 +1 -9.62755369 +1 -1.74990582 +1
O 0.48182641 +1 -8.49131447 +1 -4.04323961 +1
O 2.10784619 +1 -7.22288028 +1 -2.41198234 +1
O 0.80322418 +1 -7.96929868 +1 -0.34923866 +1
O 2.02835820 +1 -9.62019281 +1 -2.08954823 +1
O -0.54344348 +1 -6.90462771 +1 -2.03766043 +1
Tv 7.78742060 +1 -3.95313942 +1 -4.23037362 +1
Tv -6.53784017 +1 -6.09874626 +1 -6.34715423 +1
Tv 0.07656301 +1 -6.48506128 +1 6.14747274 +1