SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.055M)
                                                       Wed Feb 24 14:58:04 2021
                                                       No. of days remaining = 365

           Empirical Formula: K8 Sb8 F48  =    64 atoms

 MERS=(1,2,2)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Potassium hexafluoroantimonate (KSbF6) (ICSD 632)



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

          HEAT OF FORMATION       =      -3795.92071 KCAL/MOL =  -15882.13225 KJ/MOL
          H.o.F. per unit cell    =       -474.49009 KCAL, for 8 unit cells, unit cell = K1 Sb1 F6
          TOTAL ENERGY            =     -23445.78988 EV
          ELECTRONIC ENERGY       =  -41452648.14123 EV
          CORE-CORE REPULSION     =   41429202.35135 EV

          VOLUME OF UNIT CELL     =        277.726 CUBIC ANGSTROMS

          DENSITY                 =          3.287 GRAMS/CC
                              A   =          9.099 ANGSTROMS
                              B   =          5.519 ANGSTROMS
                              C   =          5.531 ANGSTROMS
                            ALPHA =         90.002 DEGREES
                            BETA  =         89.983 DEGREES
                            GAMMA =         89.966 DEGREES


          VOLUME OF CLUSTER       =       1110.90300 ANGSTROMS**3 =  669.001 CM**3/MOLE

          GRADIENT NORM           =          4.24310 = 0.53039 PER ATOM
          NO. OF FILLED LEVELS    =        192
          IONIZATION POTENTIAL    =         13.080129 EV
          HOMO LUMO ENERGIES (EV) =        -13.080 -2.409
          MOLECULAR WEIGHT        =       2198.7096
           Pressure required to constrain translation vectors
           Tv(  65)  Pressure:  -0.04 GPa
           Tv(  66)  Pressure:  -0.02 GPa
           Tv(  67)  Pressure:  -0.03 GPa
          SCF CALCULATIONS        =         55
          WALL-CLOCK TIME         = 13 MINUTES AND 21.266 SECONDS
          COMPUTATION TIME        = 13 MINUTES AND  6.016 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,2,2)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Potassium hexafluoroantimonate (KSbF6) (ICSD 632)

  K    -0.02517452 +1   0.04830604 +1  -0.00152620 +1
  K    -4.56883200 +1   0.09136590 +1  -0.00294523 +1
 Sb     2.27602030 +1   3.94234563 +1  -0.01441920 +1
 Sb    -2.27667149 +1   3.97674157 +1  -0.01640988 +1
  F     0.95162011 +1   2.52980659 +1  -0.02346698 +1
  F    -0.94142716 +1   3.95971956 +1   1.38351675 +1
  F    -0.97058548 +1   3.95402886 +1  -1.44259183 +1
  F     0.95286897 +1   5.35273264 +1  -0.03268745 +1
  F     3.60337972 +1   2.53521356 +1   0.00145063 +1
  F    -3.58612322 +1   3.99481748 +1   1.40581062 +1
  F    -3.62017679 +1   3.98714509 +1  -1.40914064 +1
  F     3.60072295 +1   5.35069034 +1  -0.00849055 +1
  F    -2.29805217 +1   2.02950387 +1  -0.01152701 +1
  F     2.25649293 +1   3.94129593 +1   1.93134298 +1
  F     2.28025842 +1   3.93160396 +1  -1.96147967 +1
  F    -2.25631100 +1   5.92303720 +1  -0.02442475 +1
  K    -0.05350377 +1  -3.88062870 +1  -3.89659800 +1
  K    -4.59283178 +1  -3.84613785 +1  -3.88853955 +1
 Sb     2.25326137 +1   0.00357164 +1  -3.90938629 +1
 Sb    -2.29477280 +1   0.04433624 +1  -3.91015271 +1
  F     0.91707261 +1  -1.39510327 +1  -3.90594177 +1
  F    -0.97034062 +1   0.03865400 +1  -2.50067873 +1
  F    -0.97679428 +1   0.03264540 +1  -5.32738620 +1
  F     0.93708253 +1   1.42138663 +1  -3.91514610 +1
  F     3.56699110 +1  -1.41696535 +1  -3.90513336 +1
  F    -3.62063452 +1   0.05993652 +1  -2.50247657 +1
  F    -3.62262508 +1   0.05145600 +1  -5.31852769 +1
  F     3.58670948 +1   1.40550679 +1  -3.91555042 +1
  F    -2.30403322 +1  -1.90450139 +1  -3.89913312 +1
  F     2.25725985 +1   0.01528047 +1  -1.96298251 +1
  F     2.25296234 +1   0.00578294 +1  -5.85665929 +1
  F    -2.27676177 +1   1.99071081 +1  -3.91269856 +1
  K    -0.04423115 +1  -3.87081034 +1   3.91775612 +1
  K    -4.60255652 +1  -3.83341522 +1   3.92272491 +1
 Sb     2.24641046 +1   0.02303999 +1   3.90627538 +1
 Sb    -2.30431896 +1   0.05913047 +1   3.90628703 +1
  F     0.91867468 +1  -1.38293741 +1   3.90761555 +1
  F    -0.97808206 +1   0.04960483 +1   5.31382727 +1
  F    -0.98443378 +1   0.04318389 +1   2.49174719 +1
  F     0.92983142 +1   1.43848124 +1   3.89766345 +1
  F     3.56594116 +1  -1.39234753 +1   3.91739202 +1
  F    -3.62415915 +1   0.08148448 +1   5.31866233 +1
  F    -3.63260098 +1   0.07739482 +1   2.49948401 +1
  F     3.57853558 +1   1.42613833 +1   3.90870257 +1
  F    -2.32637691 +1  -1.88681369 +1   3.90944738 +1
  F     2.23743388 +1   0.03455037 +1   5.85143384 +1
  F     2.24763391 +1   0.02465296 +1   1.96127928 +1
  F    -2.28074761 +1   2.00605290 +1   3.89979055 +1
  K    -0.06921749 +1  -7.76028781 +1   0.02323383 +1
  K    -4.62528251 +1  -7.72517477 +1   0.02777603 +1
 Sb     2.24083320 +1  -3.86594105 +1   0.01438630 +1
 Sb    -2.31478036 +1  -3.85109562 +1   0.01712254 +1
  F     0.91333563 +1  -5.27203462 +1   0.01414369 +1
  F    -0.97947464 +1  -3.86127472 +1   1.41988652 +1
  F    -0.99400050 +1  -3.86793256 +1  -1.39669750 +1
  F     0.93351040 +1  -2.44012903 +1   0.00385322 +1
  F     3.56393108 +1  -5.27748977 +1   0.02461868 +1
  F    -3.63243341 +1  -3.83838471 +1   1.43392106 +1
  F    -3.64249374 +1  -3.84238132 +1  -1.39300385 +1
  F     3.57943566 +1  -2.46913443 +1   0.01582487 +1
  F    -2.32903020 +1  -5.79798392 +1   0.02302242 +1
  F     2.23065954 +1  -3.86540719 +1   1.96076683 +1
  F     2.24392698 +1  -3.87534191 +1  -1.93202598 +1
  F    -2.29313877 +1  -1.90513287 +1   0.01219517 +1
 Tv     9.09883872 +1  -0.06543996 +1   0.00076859 +1
 Tv    -0.04901385 +1  -7.82463997 +1  -7.78481848 +1
 Tv    -0.05346347 +1  -7.80085770 +1   7.84174248 +1