SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 20.056M)
                                                       Sat Feb 29 07:50:15 2020
                                                       No. of days remaining = 361

           Empirical Formula: Zn36 S36  =    72 atoms

 MERS=(3,3,2) PL GNORM=4
      Wurtzite (ZnS)
 H=-46.0 hr=crc05


     HERBERTS TEST WAS SATISFIED IN BFGS
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =      -1485.18623 KCAL/MOL =   -6214.01919 KJ/MOL
          H.o.F. per unit cell    =        -41.25517 KCAL, for  36 unit cells
          TOTAL ENERGY            =      -7456.38979 EV
          ELECTRONIC ENERGY       =  -30049898.18048 EV
          CORE-CORE REPULSION     =   30042441.79069 EV

          VOLUME OF UNIT CELL     =         77.921 CUBIC ANGSTROMS

          DENSITY                 =          4.153 GRAMS/CC
                              A   =          3.750 ANGSTROMS
                              B   =          3.748 ANGSTROMS
                              C   =          6.394 ANGSTROMS
                            ALPHA =         90.025 DEGREES
                            BETA  =         90.045 DEGREES
                            GAMMA =         60.120 DEGREES


          VOLUME OF CLUSTER       =       1402.57569 ANGSTROMS**3 =  844.650 CM**3/MOLE

          GRADIENT NORM           =          3.88436 = 0.45778 PER ATOM
          NO. OF FILLED LEVELS    =        144
          IONIZATION POTENTIAL    =          7.325637 EV
          HOMO LUMO ENERGIES (EV) =         -7.326 -4.543
          MOLECULAR WEIGHT        =       3507.8400
           Pressure required to constrain translation vectors
           Tv(  73)  Pressure:  -0.07 GPa
           Tv(  74)  Pressure:  -0.05 GPa
           Tv(  75)  Pressure:  -0.03 GPa
          SCF CALCULATIONS        =          4
          WALL-CLOCK TIME         =  1 MINUTE AND 38.877 SECONDS
          COMPUTATION TIME        =  6 MINUTES AND 21.986 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(3,3,2) PL GNORM=4
      Wurtzite (ZnS)
 H=-46.0 hr=crc05
 Zn     0.12059265 +1   0.08706473 +1   0.07431929 +1
  S     0.11751419 +1   0.08273963 +1   2.40171222 +1
 Zn     1.99718844 +1   1.16119915 +1   3.27260585 +1
  S     2.00126364 +1   1.16096198 +1  -0.79366878 +1
 Zn     3.87064619 +1   0.06829394 +1   0.08134465 +1
  S     3.86194638 +1   0.05746727 +1   2.40794934 +1
 Zn     5.73946443 +1   1.13696458 +1   3.27587747 +1
  S     5.74877336 +1   1.14608704 +1  -0.78841413 +1
 Zn     7.61298816 +1   0.04483111 +1   0.08647026 +1
  S     7.60930289 +1   0.03950336 +1   2.41382410 +1
 Zn     9.48634740 +1   1.11733160 +1   3.28495141 +1
  S     9.49206572 +1   1.12442808 +1  -0.78178436 +1
 Zn     1.99326412 +1   3.32560119 +1   0.07660088 +1
  S     1.98468043 +1   3.32742147 +1   2.40384920 +1
 Zn     3.86294045 +1   4.40535308 +1   3.27505976 +1
  S     3.87264302 +1   4.40834252 +1  -0.79084340 +1
 Zn     5.74091212 +1   3.31321537 +1   0.08228485 +1
  S     5.72991699 +1   3.30399480 +1   2.40934249 +1
 Zn     7.60561151 +1   4.38117742 +1   3.28388003 +1
  S     7.61895411 +1   4.39187699 +1  -0.78376479 +1
 Zn     9.48264893 +1   3.28921681 +1   0.09011442 +1
  S     9.47406812 +1   3.28543895 +1   2.41660779 +1
 Zn    11.35141254 +1   4.35885886 +1   3.28958602 +1
  S    11.36488276 +1   4.36368978 +1  -0.77767592 +1
 Zn     3.85818845 +1   6.57172432 +1   0.08274986 +1
  S     3.85247752 +1   6.57237009 +1   2.40973592 +1
 Zn     5.73243948 +1   7.64929140 +1   3.27927741 +1
  S     5.73772441 +1   7.64971239 +1  -0.78512078 +1
 Zn     7.60730908 +1   6.55843707 +1   0.08629182 +1
  S     7.60098481 +1   6.54942277 +1   2.41300787 +1
 Zn     9.47679376 +1   7.62488987 +1   3.28913723 +1
  S     9.48979318 +1   7.63298333 +1  -0.77834773 +1
 Zn    11.35256785 +1   6.52807293 +1   0.09375470 +1
  S    11.34541074 +1   6.52520006 +1   2.42064200 +1
 Zn    13.21699258 +1   7.60543650 +1   3.29383731 +1
  S    13.23270809 +1   7.61030986 +1  -0.77336005 +1
 Zn     0.12039713 +1   0.08316119 +1  -6.32117734 +1
  S     0.10527301 +1   0.08118665 +1  -3.99328436 +1
 Zn     1.98472580 +1   1.15718845 +1  -3.12117473 +1
  S     1.99888853 +1   1.16446069 +1  -7.18872968 +1
 Zn     3.86880751 +1   0.07114556 +1  -6.31523606 +1
  S     3.85188770 +1   0.05624000 +1  -3.98739645 +1
 Zn     5.72920045 +1   1.13321998 +1  -3.11536243 +1
  S     5.75010276 +1   1.14448099 +1  -7.18483871 +1
 Zn     7.61280481 +1   0.04519920 +1  -6.30790860 +1
  S     7.59991562 +1   0.03647564 +1  -3.98015843 +1
 Zn     9.47444049 +1   1.11624903 +1  -3.10904008 +1
  S     9.49278319 +1   1.11922690 +1  -7.17660843 +1
 Zn     1.99170268 +1   3.33126539 +1  -6.31966429 +1
  S     1.98390809 +1   3.32415111 +1  -3.99231058 +1
 Zn     3.86066391 +1   4.40295339 +1  -3.11841612 +1
  S     3.87405755 +1   4.40368948 +1  -7.18583272 +1
 Zn     5.74265654 +1   3.31183458 +1  -6.31183338 +1
  S     5.72679582 +1   3.30046513 +1  -3.98473290 +1
 Zn     7.60245484 +1   4.38021281 +1  -3.11086247 +1
  S     7.62216852 +1   4.39138073 +1  -7.17804145 +1
 Zn     9.48377770 +1   3.28699130 +1  -6.30512238 +1
  S     9.47220746 +1   3.28428610 +1  -3.97842863 +1
 Zn    11.35151686 +1   4.35499058 +1  -3.10532499 +1
  S    11.36335956 +1   4.36754749 +1  -7.17292204 +1
 Zn     3.85885333 +1   6.57114477 +1  -6.31591381 +1
  S     3.85322603 +1   6.57044536 +1  -3.98795331 +1
 Zn     5.72962077 +1   7.64795478 +1  -3.11333044 +1
  S     5.74009462 +1   7.64927236 +1  -7.18303782 +1
 Zn     7.60819086 +1   6.55581253 +1  -6.30662974 +1
  S     7.59888053 +1   6.54823607 +1  -3.97912386 +1
 Zn     9.47729818 +1   7.62303849 +1  -3.10546950 +1
  S     9.48785928 +1   7.63617550 +1  -7.17380212 +1
 Zn    11.34854976 +1   6.53254464 +1  -6.29978567 +1
  S    11.34497374 +1   6.52257861 +1  -3.97260712 +1
 Zn    13.22037249 +1   7.60148117 +1  -3.10106669 +1
  S    13.23120464 +1   7.60912299 +1  -7.16817449 +1
 Tv    11.25071980 +1  -0.03617236 +1   0.01668790 +1
 Tv     5.63272891 +1   9.73095136 +1   0.00700486 +1
 Tv     0.00883384 +1  -0.00246044 +1 -12.78741450 +1