SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.053M)
                                                       Tue Feb 23 17:04:10 2021
                                                       No. of days remaining = 364

           Empirical Formula: C24 N24 Cs8 K4 Fe4  =    64 atoms

 MERS=(1,1,2)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Dicesium potassium hexacyano-iron(iii) (JIHPAR)



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

          HEAT OF FORMATION       =       -726.09045 KCAL/MOL =   -3037.96243 KJ/MOL
          H.o.F. per unit cell    =       -181.52261 KCAL, for 4 unit cells, unit cell = C6 N6 Cs2 K1 Fe1
          TOTAL ENERGY            =      -9120.06307 EV
          ELECTRONIC ENERGY       =  -18938178.93840 EV
          CORE-CORE REPULSION     =   18929058.87533 EV

          VOLUME OF UNIT CELL     =        631.715 CUBIC ANGSTROMS

          DENSITY                 =          2.717 GRAMS/CC
                              A   =          8.503 ANGSTROMS
                              B   =         11.154 ANGSTROMS
                              C   =          6.713 ANGSTROMS
                            ALPHA =         96.761 DEGREES
                            BETA  =         88.172 DEGREES
                            GAMMA =         88.925 DEGREES


          VOLUME OF CLUSTER       =       1263.43028 ANGSTROMS**3 =  760.855 CM**3/MOLE

          GRADIENT NORM           =          4.97171 = 0.62146 PER ATOM
          NO. OF FILLED LEVELS    =        130
          IONIZATION POTENTIAL    =          8.343541 EV
          HOMO LUMO ENERGIES (EV) =         -8.344 -2.871
          MOLECULAR WEIGHT        =       2067.4492
           Pressure required to constrain translation vectors
           Tv(  65)  Pressure:   0.01 GPa
           Tv(  66)  Pressure:   0.06 GPa
           Tv(  67)  Pressure:   0.18 GPa
          SCF CALCULATIONS        =         14
          WALL-CLOCK TIME         =  2 MINUTES AND  2.875 SECONDS
          COMPUTATION TIME        =  2 MINUTES AND  1.943 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,2)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Dicesium potassium hexacyano-iron(iii) (JIHPAR)

 Cs    -0.08417643 +1  -0.45531960 +1  -0.68587366 +1
 Cs    -6.00829013 +1   0.20602703 +1   0.01769194 +1
 Cs     0.88282289 +1   1.55928336 +1  -5.15576522 +1
 Cs    -4.17214761 +1   0.57828476 +1  -5.43561644 +1
  K    -1.76229787 +1   2.98494736 +1  -2.62310398 +1
  K    -7.64752029 +1   3.51953828 +1   2.93868911 +1
 Fe    -7.27756012 +1   2.86431095 +1  -2.67342795 +1
  C    -5.51616791 +1   2.19988197 +1  -2.51368899 +1
  C    -1.50590286 +1   6.60526905 +1  -2.28875322 +1
  C    -7.47596756 +1   3.29306416 +1  -0.85675320 +1
  N    -4.39524456 +1   1.86727750 +1  -2.37220499 +1
  N    -2.05801318 +1   5.61831283 +1  -1.96237983 +1
  N    -7.62172411 +1   3.51714262 +1   0.28901005 +1
  C     1.94917215 +1   3.82814210 +1  -2.98901631 +1
  C    -2.04886127 +1  -0.56750725 +1  -3.27662817 +1
  C    -7.10243011 +1   2.39622402 +1  -4.47900139 +1
  N     0.82034044 +1   4.15284591 +1  -3.02695756 +1
  N    -1.46646127 +1   0.41873051 +1  -3.55002329 +1
  N    -7.01134589 +1   2.05963622 +1  -5.60236396 +1
 Fe    -2.17187886 +1   3.87175980 +1   2.70092417 +1
  C    -3.12305932 +1   5.50858626 +1   2.88612108 +1
  C    -3.88607845 +1   3.06766427 +1   2.32949258 +1
  C    -1.34720067 +1   2.94539122 +1   1.26560438 +1
  N    -3.58610467 +1   6.57131323 +1   2.91157833 +1
  N    -4.87373225 +1   2.48871994 +1   2.12271315 +1
  N    -0.90385107 +1   2.45482131 +1   0.31326358 +1
  C    -1.96844042 +1   2.10324116 +1   3.45810595 +1
  C    -0.43066893 +1   4.57957781 +1   3.09551619 +1
  C    -1.95773089 +1   3.23521083 +1  -6.50382005 +1
  N    -1.83683906 +1   1.02335343 +1   3.86215117 +1
  N     0.62628139 +1   4.95585305 +1   3.40056155 +1
  N    -2.14224709 +1   3.43805065 +1  -5.37847666 +1
 Cs     4.33792117 +1  -5.56796313 +1  -0.87444292 +1
 Cs    -1.55772490 +1  -4.87283694 +1  -0.19283927 +1
 Cs     5.26719464 +1  -3.49075675 +1  -5.37345085 +1
 Cs     0.23867665 +1  -4.47029650 +1  -5.63603288 +1
  K     2.65196873 +1  -2.07115011 +1  -2.83818540 +1
  K    -3.22818690 +1  -1.52318742 +1   2.75103711 +1
 Fe    -2.86925787 +1  -2.19469956 +1  -2.85302199 +1
  C    -1.10230812 +1  -2.84510665 +1  -2.69764962 +1
  C     2.91469254 +1   1.54672429 +1  -2.44959493 +1
  C    -3.07604343 +1  -1.73397202 +1  -1.03980139 +1
  N     0.02184393 +1  -3.17006619 +1  -2.56316274 +1
  N     2.37219106 +1   0.55665107 +1  -2.11473549 +1
  N    -3.23522454 +1  -1.46680238 +1   0.09454712 +1
  C     6.35031070 +1  -1.22392983 +1  -3.21021332 +1
  C     2.35849743 +1  -5.63359902 +1  -3.47346381 +1
  C    -2.69333684 +1  -2.66844540 +1  -4.65817615 +1
  N     5.22502212 +1  -0.88685047 +1  -3.25737969 +1
  N     2.94613676 +1  -4.64758068 +1  -3.73558499 +1
  N    -2.60339539 +1  -2.99174821 +1  -5.78564728 +1
 Fe     2.24753890 +1  -1.19512023 +1   2.46794642 +1
  C     1.30498825 +1   0.44939761 +1   2.64236202 +1
  C     0.53322826 +1  -1.99107483 +1   2.08454685 +1
  C     3.10291837 +1  -2.13545197 +1   1.05709011 +1
  N     0.84090072 +1   1.51168869 +1   2.66816953 +1
  N    -0.45848884 +1  -2.56145991 +1   1.87315619 +1
  N     3.56953593 +1  -2.63989851 +1   0.12309754 +1
  C     2.43005747 +1  -2.96674358 +1   3.22730507 +1
  C     3.97927905 +1  -0.47206995 +1   2.87837753 +1
  C     2.44140369 +1  -1.83468076 +1  -6.73842555 +1
  N     2.54607217 +1  -4.04737792 +1   3.63430363 +1
  N     5.02864708 +1  -0.08102927 +1   3.19141727 +1
  N     2.24903649 +1  -1.63335598 +1  -5.61369632 +1
 Tv     6.59152979 +1   5.37123767 +1  -0.01999589 +1
 Tv    -0.44485045 +1   0.91848586 +1  11.10724151 +1
 Tv     8.80392020 +1 -10.12751925 +1  -0.39713719 +1