SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.055M)
                                                       Wed Feb 24 15:18:45 2021
                                                       No. of days remaining = 365

           Empirical Formula: O24 K8 I8  =    40 atoms

 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Potassium iodate (cubic) (KIO3) (ICSD 28545)
 h=-119 hr=dean


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

          HEAT OF FORMATION       =       -653.94418 KCAL/MOL =   -2736.10245 KJ/MOL
          H.o.F. per unit cell    =        -81.74302 KCAL, for 8 unit cells, unit cell = O3 K1 I1
          TOTAL ENERGY            =      -8909.33640 EV
          ELECTRONIC ENERGY       =  -18097173.32134 EV
          CORE-CORE REPULSION     =   18088263.98494 EV

          VOLUME OF UNIT CELL     =        857.782 CUBIC ANGSTROMS

          DENSITY                 =          3.314 GRAMS/CC
                              A   =          9.567 ANGSTROMS
                              B   =          9.537 ANGSTROMS
                              C   =          9.509 ANGSTROMS
                            ALPHA =         84.918 DEGREES
                            BETA  =         84.781 DEGREES
                            GAMMA =         84.980 DEGREES


          GRADIENT NORM           =          4.84690 = 0.76636 PER ATOM
          NO. OF FILLED LEVELS    =        104
          IONIZATION POTENTIAL    =          6.088353 EV
          HOMO LUMO ENERGIES (EV) =         -6.088  4.348
          MOLECULAR WEIGHT        =       1712.0080
           Pressure required to constrain translation vectors
           Tv(  41)  Pressure:   0.08 GPa
           Tv(  42)  Pressure:   0.18 GPa
           Tv(  43)  Pressure:  -0.08 GPa
          SCF CALCULATIONS        =         23
          WALL-CLOCK TIME         =  4 MINUTES AND 12.152 SECONDS
          COMPUTATION TIME        =  4 MINUTES AND  7.002 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Potassium iodate (cubic) (KIO3) (ICSD 28545)
 h=-119 hr=dean
  K     0.28865778 +1   0.12495107 +1   0.06310525 +1
  K    -8.69153262 +1   0.04720253 +1   0.11205967 +1
  K    -4.92784522 +1  -3.77674876 +1   0.08653392 +1
  K    -5.57683165 +1   1.72024455 +1   3.28113378 +1
  K    -5.78528962 +1   1.77751280 +1  -3.31734758 +1
  K    -1.97748115 +1   3.67742558 +1  -0.04635395 +1
  K    -2.62535372 +1  -2.06965105 +1  -3.11348955 +1
  K    -2.71526940 +1  -1.78277990 +1   3.17977542 +1
  I     5.03704462 +1   0.17560402 +1  -0.20939562 +1
  I    -0.85432754 +1  -3.68835831 +1   0.11323664 +1
  I    -1.00543714 +1   1.60723017 +1  -3.28831838 +1
  I    -0.93902909 +1   1.96579827 +1   3.40124013 +1
  I    -3.95630599 +1   0.08642579 +1  -0.14627957 +1
  I     2.09671759 +1   3.74164149 +1  -0.01782912 +1
  I     2.07941815 +1  -1.96587242 +1   3.17830756 +1
  I     2.02495369 +1  -1.82199073 +1  -2.99598589 +1
  O     2.40823291 +1  -0.76456930 +1  -1.58199250 +1
  O     0.03685992 +1  -2.39363713 +1   1.00301734 +1
  O    -0.30138206 +1   2.14573598 +1  -1.68950147 +1
  O    -2.56884330 +1   0.72184794 +1   0.83384858 +1
  O     3.47415082 +1  -1.41721530 +1   2.15351017 +1
  O    -0.09600017 +1  -3.50555372 +1  -1.52020357 +1
  O    -3.58144542 +1   0.82762906 +1  -1.74817698 +1
  O    -0.23989740 +1   3.03800956 +1   2.09657664 +1
  O     2.99428100 +1   2.29460023 +1   0.58347819 +1
  O    -3.24590815 +1  -1.57101739 +1  -0.44368894 +1
  O    -0.57913873 +1  -0.14397768 +1  -3.16551500 +1
  O     0.45191550 +1   0.81153263 +1   3.50085067 +1
  O    -6.58752325 +1  -0.85955986 +1  -1.52641701 +1
  O    -3.06617457 +1   1.17260446 +1  -5.45825679 +1
  O    -3.23764544 +1  -5.28576140 +1  -1.57914872 +1
  O     0.41921465 +1  -3.04257609 +1  -5.60488039 +1
  O    -5.52115945 +1  -1.46287758 +1   2.23375631 +1
  O    -3.02644506 +1   0.28281062 +1   4.90664349 +1
  O    -0.49905088 +1  -2.74463104 +1   4.72829159 +1
  O    -3.17518452 +1  -4.40754834 +1   2.23918592 +1
  O    -6.00040504 +1   2.21054175 +1   0.61843224 +1
  O    -0.27186000 +1   5.87851888 +1  -0.58983125 +1
  O    -3.53671405 +1   3.63844912 +1   3.22270638 +1
  O    -2.61348848 +1   4.37560366 +1  -2.97585868 +1
 Tv     6.01391668 +1   3.87598394 +1   6.35091659 +1
 Tv     5.89358307 +1   3.64805362 +1  -6.55016136 +1
 Tv     6.02111050 +1  -7.35901018 +1   0.09264079 +1