SUMMARY OF  PM7 CALCULATION, Site No: 31033

                                                       MOPAC2016 (Version: 20.015M)
                                                       Fri Mar  6 12:47:59 2020
                                                       No. of days remaining = 315

           Empirical Formula: C20 H36 As12 S12  =    80 atoms

 MERS=(1,1,1) GNORM=4
 7-Methyl-1,3,5-triarsa-2,4,9-trithia-adamantane (MARSTA)



     HERBERTS TEST WAS SATISFIED IN BFGS
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =       -126.10929 KCAL/MOL =    -527.64127 KJ/MOL
          H.o.F. per unit cell    =        -31.52732 KCAL, for   4 unit cells
          TOTAL ENERGY            =      -6613.43593 EV
          ELECTRONIC ENERGY       =  -16967476.70425 EV
          CORE-CORE REPULSION     =   16960863.26832 EV

          VOLUME OF UNIT CELL     =       1063.769 CUBIC ANGSTROMS

          DENSITY                 =          2.436 GRAMS/CC
                              A   =          5.781 ANGSTROMS
                              B   =         11.801 ANGSTROMS
                              C   =         15.937 ANGSTROMS
                            ALPHA =         89.060 DEGREES
                            BETA  =        101.757 DEGREES
                            GAMMA =         91.840 DEGREES


          GRADIENT NORM           =          3.64438 = 0.40745 PER ATOM
          NO. OF FILLED LEVELS    =        124
          IONIZATION POTENTIAL    =          8.371669 EV
          HOMO LUMO ENERGIES (EV) =         -8.372 -2.178
          MOLECULAR WEIGHT        =       1560.2836
           Pressure required to constrain translation vectors
           Tv(  81)  Pressure:  -0.00 GPa
           Tv(  82)  Pressure:   0.03 GPa
           Tv(  83)  Pressure:  -0.04 GPa
          SCF CALCULATIONS        =         84
          WALL-CLOCK TIME         = 26 MINUTES AND 28.637 SECONDS
          COMPUTATION TIME        = 48 MINUTES AND  4.957 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1) GNORM=4
 7-Methyl-1,3,5-triarsa-2,4,9-trithia-adamantane (MARSTA)

 As    -0.50918423 +1   0.00934135 +1  -0.42480983 +1
 As     3.09726775 +1  -0.32672306 +1  -0.50024959 +1
 As     1.62552023 +1   2.98817141 +1  -0.29009210 +1
  S     3.65140934 +1   2.03761898 +1  -0.83893014 +1
  S    -0.32268901 +1   2.38806094 +1  -1.02575510 +1
  S     1.28309477 +1  -0.35336002 +1  -1.83833831 +1
  C    -0.00106478 +1   0.44278763 +1   1.49939447 +1
  C     2.54722700 +1  -0.05108428 +1   1.40388449 +1
  C     1.66238451 +1   2.37498255 +1   1.59655649 +1
  C     1.41900257 +1   0.87988455 +1   1.91182612 +1
  C     1.46086625 +1   0.79071722 +1   3.46576022 +1
 As    -3.06154336 +1   4.08974778 +1   4.16936750 +1
 As    -3.31239630 +1   3.88746304 +1   0.38183676 +1
 As    -4.73393851 +1   1.25920861 +1   2.54353870 +1
  S    -3.84310844 +1   1.53794581 +1   0.48170903 +1
  S    -3.55328853 +1   1.75906127 +1   4.40734855 +1
  S    -1.92560062 +1   3.99100538 +1   2.19863048 +1
  C    -4.93732174 +1   4.61858977 +1   3.71912314 +1
  C    -5.12457135 +1   4.46242344 +1   1.04632467 +1
  C    -6.10830615 +1   2.69016287 +1   2.56750705 +1
  C    -5.71897072 +1   4.17327040 +1   2.45287497 +1
  C    -7.05435492 +1   4.97445738 +1   2.50773305 +1
 As     1.43498003 +1  -0.32474190 +1   9.39121333 +1
 As    -2.16966778 +1   0.00418131 +1   9.42293914 +1
 As    -0.68982856 +1  -3.30771155 +1   9.24086274 +1
  S    -2.72353247 +1  -2.35957793 +1   9.76229334 +1
  S     1.24751185 +1  -2.70174755 +1   9.99904240 +1
  S    -0.37312468 +1   0.03920836 +1  10.78391721 +1
  C     0.95098932 +1  -0.76757381 +1   7.46245076 +1
  C    -1.59850453 +1  -0.27473432 +1   7.52612666 +1
  C    -0.70991304 +1  -2.70009202 +1   7.35173264 +1
  C    -0.46413152 +1  -1.20607754 +1   7.03420707 +1
  C    -0.48789630 +1  -1.12188367 +1   5.47952327 +1
 As     3.98276167 +1  -4.43045856 +1   4.83139663 +1
 As     4.30458672 +1  -4.24459850 +1   8.60889465 +1
 As     5.69505502 +1  -1.61158930 +1   6.43518748 +1
  S     4.83701588 +1  -1.89691400 +1   8.50869721 +1
  S     4.47574637 +1  -2.09966004 +1   4.59292386 +1
  S     2.88207467 +1  -4.33764394 +1   6.82084164 +1
  C     5.86756151 +1  -4.96039030 +1   5.23904829 +1
  C     6.10271867 +1  -4.82207601 +1   7.91056338 +1
  C     7.06626798 +1  -3.04538084 +1   6.38688712 +1
  C     6.67344493 +1  -4.52838584 +1   6.49528369 +1
  C     8.00308055 +1  -5.33561775 +1   6.40992753 +1
  H    -0.31940662 +1  -0.39090239 +1   2.16148213 +1
  H    -0.72096221 +1   1.24628777 +1   1.79292499 +1
  H     3.49721066 +1   0.28874349 +1   1.90289912 +1
  H     2.37709198 +1  -1.05737933 +1   1.85346072 +1
  H     2.65089066 +1   2.66934067 +1   2.02715777 +1
  H     0.91442314 +1   2.97603065 +1   2.17029859 +1
  H     2.34261872 +1   1.29301885 +1   3.87127567 +1
  H     1.50518688 +1  -0.24965757 +1   3.80470050 +1
  H     0.58214234 +1   1.26201702 +1   3.91745597 +1
  H    -5.03461028 +1   5.72451034 +1   3.82598918 +1
  H    -5.53501045 +1   4.27115661 +1   4.60655837 +1
  H    -5.25073659 +1   5.54927159 +1   0.82424321 +1
  H    -5.83900223 +1   4.00217267 +1   0.30982301 +1
  H    -6.69252840 +1   2.54290752 +1   3.51003506 +1
  H    -6.82895591 +1   2.43906055 +1   1.74909249 +1
  H    -6.88030176 +1   6.04527498 +1   2.36752994 +1
  H    -7.56239109 +1   4.83466056 +1   3.46721439 +1
  H    -7.74308622 +1   4.64979716 +1   1.72222249 +1
  H     1.67512504 +1  -1.57326737 +1   7.18322007 +1
  H     1.27822528 +1   0.06326308 +1   6.80053819 +1
  H    -1.42466326 +1   0.73016353 +1   7.07522254 +1
  H    -2.54325580 +1  -0.61647828 +1   7.01766552 +1
  H     0.04247644 +1  -3.30282463 +1   6.78584625 +1
  H    -1.69417370 +1  -2.99618147 +1   6.91312792 +1
  H     0.39399926 +1  -1.59682941 +1   5.03941689 +1
  H    -1.36680633 +1  -1.62195225 +1   5.06556385 +1
  H    -0.52536172 +1  -0.08200140 +1   5.13703695 +1
  H     6.44636855 +1  -4.60047803 +1   4.34445864 +1
  H     5.96271745 +1  -6.06548393 +1   5.11807564 +1
  H     6.83046130 +1  -4.36890828 +1   8.63807147 +1
  H     6.23165563 +1  -5.90916846 +1   8.12603317 +1
  H     7.79579195 +1  -2.80385574 +1   7.20012985 +1
  H     7.64075406 +1  -2.89259223 +1   5.44029186 +1
  H     8.70320965 +1  -5.03361878 +1   7.19444470 +1
  H     7.82324827 +1  -6.40879516 +1   6.52799980 +1
  H     8.50099063 +1  -5.17851724 +1   5.44785872 +1
 Tv    -1.66537904 +1  -5.52004243 +1   0.41859865 +1
 Tv     7.74007627 +1  -2.58473809 +1  -8.52426110 +1
 Tv    -9.97727338 +1   5.56849515 +1 -11.10971109 +1