SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 20.046M)
                                                       Mon Feb 24 02:50:37 2020
                                                       No. of days remaining = 356

           Empirical Formula: O48 As32  =    80 atoms

 MERS=(1,1,1) PL GNORM=4 Z=8
 Cubic arsenic(iii) oxide (As2O3)
 h=-314 hr=guess


     HERBERTS TEST WAS SATISFIED IN BFGS
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =      -2867.58484 KCAL/MOL =  -11997.97496 KJ/MOL
          H.o.F. per unit cell    =       -358.44810 KCAL, for   8 unit cells
          TOTAL ENERGY            =     -18325.47336 EV
          ELECTRONIC ENERGY       =  -89259520.68119 EV
          CORE-CORE REPULSION     =   89241195.20783 EV

          VOLUME OF UNIT CELL     =        911.769 CUBIC ANGSTROMS

          DENSITY                 =          5.765 GRAMS/CC
                              A   =          9.675 ANGSTROMS
                              B   =          9.728 ANGSTROMS
                              C   =          9.688 ANGSTROMS
                            ALPHA =         89.748 DEGREES
                            BETA  =         89.925 DEGREES
                            GAMMA =         89.405 DEGREES


          GRADIENT NORM           =         10.56006 = 1.18065 PER ATOM
          NO. OF FILLED LEVELS    =        224
          IONIZATION POTENTIAL    =          5.723239 EV
          HOMO LUMO ENERGIES (EV) =         -5.723  0.735
          MOLECULAR WEIGHT        =       3165.4624
           Pressure required to constrain translation vectors
           Tv(  81)  Pressure:   0.49 GPa
           Tv(  82)  Pressure:  -0.05 GPa
           Tv(  83)  Pressure:   0.18 GPa
          SCF CALCULATIONS        =         31
          WALL-CLOCK TIME         = 27 MINUTES AND 24.804 SECONDS
          COMPUTATION TIME        = 33 MINUTES AND 29.662 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1) PL GNORM=4 Z=8
 Cubic arsenic(iii) oxide (As2O3)
 h=-314 hr=guess
 As    -0.95960829 +1  -0.23690151 +1   0.06123036 +1
 As    -6.04294098 +1  -2.91370339 +1  -1.58425661 +1
 As    -6.53760499 +1   0.49980708 +1  -1.67265788 +1
 As    -9.24469710 +1  -1.63508972 +1  -1.16420295 +1
 As     1.69888804 +1   0.30204969 +1   2.11686811 +1
 As     2.15190925 +1  -1.27825314 +1  -0.85963183 +1
 As     1.44251670 +1   2.04855940 +1  -0.79051386 +1
 As    -5.59990135 +1  -4.50198038 +1  -4.55525355 +1
 As    -7.28046042 +1   0.34753060 +1   4.29443330 +1
 As   -11.64474917 +1  -3.92225449 +1  -0.31267517 +1
 As    -4.14390533 +1   2.78654440 +1  -2.51618308 +1
 As    -3.40090482 +1  -4.12089345 +1   3.47044106 +1
 As    -2.95192302 +1  -5.70614782 +1   0.49458042 +1
 As    -3.66774361 +1  -2.37088650 +1   0.57089584 +1
 As    -6.06031078 +1  -4.65992918 +1   1.41299743 +1
 As    -6.80381956 +1   2.25042835 +1  -4.57309860 +1
 As   -12.35784950 +1  -0.59570119 +1  -0.24377619 +1
 As    -6.56602450 +1  -2.98377909 +1   4.22146484 +1
 As    -2.93632650 +1  -3.96390614 +1  -2.50205959 +1
 As    -4.60322764 +1   2.62803433 +1   3.45195256 +1
 As    -4.16225524 +1   1.03901332 +1   0.48089350 +1
 As    -4.87141199 +1   4.37494985 +1   0.54744663 +1
 As    -7.26765690 +1   2.09084659 +1   1.39957006 +1
 As   -11.90179538 +1  -2.17567093 +1  -3.21956060 +1
 As    -7.25335375 +1   3.83436214 +1  -1.59732381 +1
 As    -5.33178865 +1  -6.24897776 +1  -1.65030961 +1
 As    -4.16439798 +1  -0.69404512 +1   3.37918920 +1
 As    -3.37525260 +1  -0.63837679 +1  -2.42278466 +1
 As    -2.92236105 +1  -2.22023527 +1  -5.39597241 +1
 As    -3.63913880 +1   1.11141006 +1  -5.32360903 +1
 As    -6.03812148 +1  -1.17950218 +1  -4.48173681 +1
  O    -0.29577655 +1   1.25542429 +1  -0.88665650 +1
  O     2.22248268 +1  -1.15140053 +1   1.00477114 +1
  O     2.53769785 +1   0.55382422 +1  -1.19398685 +1
  O    -0.12675581 +1   0.10820165 +1   1.74679166 +1
  O     0.25961171 +1  -1.35638939 +1  -0.87561530 +1
  O     1.84529892 +1   1.85096172 +1   1.03429415 +1
  O    -5.38938161 +1   0.41459001 +1   4.31767582 +1
  O    -5.75762947 +1  -6.05575606 +1  -3.47916126 +1
  O    -4.82928356 +1  -2.18455997 +1   4.33051885 +1
  O    -7.33419133 +1   3.71001622 +1  -3.46920449 +1
  O    -7.65430998 +1  -1.48655853 +1   4.63076038 +1
  O    -3.78096141 +1  -4.29775432 +1  -4.18001046 +1
  O    -5.39802949 +1  -3.17095809 +1   0.45983900 +1
  O    -2.87303819 +1  -5.57960350 +1   2.36499056 +1
  O    -2.58615990 +1  -3.86700071 +1   0.16116202 +1
  O    -5.22058691 +1  -4.30762208 +1   3.08737571 +1
  O    -4.84092871 +1  -5.77450241 +1   0.48204044 +1
  O    -3.24223338 +1  -2.55654088 +1   2.40079010 +1
  O    -4.15834446 +1  -2.85195388 +1  -1.57626458 +1
  O    -6.97670476 +1  -2.78698260 +1   2.39378952 +1
  O    -3.59337397 +1  -5.45541664 +1  -1.54556883 +1
  O   -12.42945219 +1  -0.72046643 +1  -2.10948075 +1
  O    -6.41436399 +1  -4.74756641 +1  -1.24518171 +1
  O    -5.00288499 +1  -1.03973458 +1   1.69759758 +1
  O    -6.60781924 +1   3.58059583 +1   0.44365769 +1
  O    -4.07427382 +1   1.16487127 +1   2.35179120 +1
  O    -3.78969389 +1   2.87246492 +1   0.14329783 +1
  O    -6.42135986 +1   2.42292626 +1   3.07746454 +1
  O    -6.04826450 +1   0.97343743 +1   0.47262815 +1
  O    -4.44308245 +1   4.18334191 +1   2.37664784 +1
  O    -5.36558764 +1   3.89929105 +1  -1.58777079 +1
  O   -12.04449563 +1  -3.72298766 +1  -2.13628858 +1
  O    -4.80585654 +1   1.29679513 +1  -1.56103524 +1
  O    -7.36261144 +1   0.21857974 +1   2.42743759 +1
  O    -7.62022642 +1   1.99635952 +1  -1.26149332 +1
  O   -10.07570976 +1  -1.97933480 +1  -2.85066462 +1
  O    -5.37435463 +1   0.31042633 +1  -5.43188147 +1
  O    -2.84086855 +1  -2.09178052 +1  -3.52937364 +1
  O    -2.55166775 +1  -0.38601380 +1  -5.73227778 +1
  O    -5.20004583 +1  -0.83337720 +1  -2.80129129 +1
  O    -4.81404447 +1  -2.29059393 +1  -5.42151019 +1
  O    -3.22842670 +1   0.91820867 +1  -3.49419761 +1
  O   -10.46749984 +1  -0.51999103 +1  -0.22936136 +1
  O    -6.96081804 +1   0.69001163 +1  -3.50062348 +1
  O    -9.90460076 +1  -3.13089253 +1  -0.21658121 +1
  O    -6.13047475 +1  -3.03851652 +1  -3.45545886 +1
  O   -12.74097875 +1  -2.42793823 +1   0.09281165 +1
  O    -4.98350406 +1   2.43721742 +1  -4.19289088 +1
 As    -6.82854436 +1  -1.23341156 +1   1.32031345 +1
 Tv     6.33867416 +1   1.17136295 +1  -7.21554691 +1
 Tv     3.88281411 +1   7.68696520 +1   4.52334855 +1
 Tv     6.27991778 +1  -5.80034896 +1   4.55806188 +1