SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.053M)
                                                       Tue Feb 23 05:50:10 2021
                                                       No. of days remaining = 364

           Empirical Formula: S32 Ba32  =    64 atoms

 MERS=(2,2,2)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Barium sulfide (BaS) (ICSD 1210822)
 h=-110 hr=crc


     GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =      -4068.22656 KCAL/MOL =  -17021.45991 KJ/MOL
          H.o.F. per unit cell    =       -127.13208 KCAL, for 32 unit cells, unit cell = S1 Ba1
          TOTAL ENERGY            =      -6388.68620 EV
          ELECTRONIC ENERGY       =  -14952454.55863 EV
          CORE-CORE REPULSION     =   14946065.87243 EV

          VOLUME OF UNIT CELL     =        231.919 CUBIC ANGSTROMS

          DENSITY                 =          4.851 GRAMS/CC
                              A   =          6.157 ANGSTROMS
                              B   =          6.117 ANGSTROMS
                              C   =          6.159 ANGSTROMS
                            ALPHA =         90.013 DEGREES
                            BETA  =         90.574 DEGREES
                            GAMMA =         90.019 DEGREES


          VOLUME OF CLUSTER       =       1855.35349 ANGSTROMS**3 = 1117.319 CM**3/MOLE

          GRADIENT NORM           =          3.51803 = 0.43975 PER ATOM
          NO. OF FILLED LEVELS    =        128
          IONIZATION POTENTIAL    =          6.721857 EV
          HOMO LUMO ENERGIES (EV) =         -6.722 -2.777
          MOLECULAR WEIGHT        =       5420.4800
           Pressure required to constrain translation vectors
           Tv(  65)  Pressure:  -0.01 GPa
           Tv(  66)  Pressure:   0.02 GPa
           Tv(  67)  Pressure:  -0.05 GPa
          SCF CALCULATIONS        =         11
          WALL-CLOCK TIME         =  6 MINUTES AND 28.789 SECONDS
          COMPUTATION TIME        =  6 MINUTES AND 25.304 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(2,2,2)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Barium sulfide (BaS) (ICSD 1210822)
 h=-110 hr=crc
  S     0.09579462 +1   0.05745674 +1   0.20087279 +1
  S     4.26858628 +1   0.03765462 +1   0.09545470 +1
  S     1.87982143 +1   3.60664024 +1  -0.11014038 +1
  S     1.97913204 +1   1.17508019 +1  -3.50283935 +1
 Ba     4.21396866 +1   2.46307118 +1  -1.79858003 +1
 Ba    -0.26174403 +1   2.33684331 +1  -1.83661882 +1
 Ba     2.13684562 +1  -1.30827074 +1  -1.69245163 +1
 Ba     2.23793068 +1   1.33140966 +1   1.92575067 +1
  S    -3.87472999 +1  -1.54003268 +1  -3.53861794 +1
  S    -0.12292180 +1  -2.51896355 +1  -3.43966914 +1
  S    -2.85102878 +1   0.23935908 +1  -3.53297226 +1
  S    -2.36688825 +1  -1.21402191 +1  -7.09493556 +1
 Ba    -0.12675790 +1  -0.07297587 +1  -5.31478740 +1
 Ba    -4.80199357 +1   0.18843611 +1  -5.86762414 +1
 Ba    -2.23536867 +1  -3.73292059 +1  -5.32536923 +1
 Ba    -1.92942566 +1  -1.47798063 +1  -1.19398630 +1
  S    -4.38110963 +1   2.45948383 +1   3.61625144 +1
  S    -0.00281824 +1   2.49755261 +1   3.59023547 +1
  S    -2.29574977 +1   6.19071454 +1   3.54608699 +1
  S    -2.29415911 +1   3.63547535 +1  -0.01085010 +1
 Ba    -0.16226985 +1   4.98060974 +1   1.77826109 +1
 Ba    -4.47125072 +1   4.92443894 +1   1.77447223 +1
 Ba    -2.23810062 +1   1.21202881 +1   1.88582693 +1
 Ba    -2.20592663 +1   3.72568787 +1   5.38682175 +1
  S    -8.72210528 +1   0.04758549 +1  -0.00248217 +1
  S    -4.36376680 +1  -0.07587530 +1   0.02989842 +1
  S    -6.65580748 +1   3.63662044 +1   0.00595069 +1
  S    -6.61024137 +1   1.22972818 +1  -3.62670416 +1
 Ba    -4.49255248 +1   2.43800228 +1  -1.74723820 +1
 Ba    -8.83464751 +1   2.50726514 +1  -1.85614434 +1
 Ba    -6.59920274 +1  -1.21769501 +1  -1.75511347 +1
 Ba    -6.54915974 +1   1.18147636 +1   1.86499611 +1
  S    -0.13390572 +1  -5.18108943 +1   3.60218548 +1
  S     4.22721742 +1  -5.04554920 +1   3.60512337 +1
  S     2.16353646 +1  -1.19752299 +1   3.60842566 +1
  S     2.07719812 +1  -3.79632496 +1   0.09867622 +1
 Ba     4.29608478 +1  -2.52065104 +1   1.82710136 +1
 Ba     0.00172381 +1  -2.60221831 +1   1.95417570 +1
 Ba     2.07910273 +1  -6.36300782 +1   1.81907907 +1
 Ba     2.02722783 +1  -3.77618582 +1   5.25676433 +1
  S    -4.42443333 +1  -7.33377822 +1  -0.13332608 +1
  S    -0.14329118 +1  -7.61396082 +1   0.07811075 +1
  S    -2.25261094 +1  -4.00307418 +1   0.18964920 +1
  S    -2.26662002 +1  -6.18689724 +1  -3.52034139 +1
 Ba    -0.04329459 +1  -5.08611222 +1  -1.69995218 +1
 Ba    -4.39648044 +1  -4.83408997 +1  -1.85250845 +1
 Ba    -2.26541916 +1  -8.77386946 +1  -1.82495333 +1
 Ba    -2.28175291 +1  -6.50172929 +1   1.90659935 +1
  S    -4.41593732 +1  -2.61180865 +1   7.13624852 +1
  S    -0.05390013 +1  -2.58074484 +1   7.10656343 +1
  S    -2.20978991 +1   1.21194591 +1   7.14447303 +1
  S    -2.20497353 +1  -1.33173043 +1   3.59802507 +1
 Ba    -0.05572869 +1  -0.01712825 +1   5.38373467 +1
 Ba    -4.39010626 +1  -0.07459708 +1   5.38581436 +1
 Ba    -2.27036071 +1  -3.85609747 +1   5.37640381 +1
 Ba    -2.23753989 +1  -1.32454135 +1   8.89690630 +1
  S    -8.75869533 +1  -5.01899670 +1   3.52038134 +1
  S    -4.41554599 +1  -5.15456733 +1   3.57231834 +1
  S    -6.57565800 +1  -1.34275855 +1   3.60744203 +1
  S    -6.54014900 +1  -3.72633566 +1  -0.02874006 +1
 Ba    -4.42016807 +1  -2.56810199 +1   1.87740305 +1
 Ba    -8.75012029 +1  -2.49423741 +1   1.75831814 +1
 Ba    -6.63940280 +1  -6.25329286 +1   1.75076504 +1
 Ba    -6.58439205 +1  -3.86829586 +1   5.36972903 +1
 Tv    -8.70464125 +1  -4.95933605 +1  -7.15904453 +1
 Tv    -8.64940959 +1   4.97730340 +1   7.07588037 +1
 Tv     0.04505508 +1 -10.05111871 +1   7.12029665 +1