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