SUMMARY OF  PM7 CALCULATION, Site No: 31033

                                                       MOPAC2016 (Version: 20.015M)
                                                       Sun Mar  8 01:34:49 2020
                                                       No. of days remaining = 313

           Empirical Formula: C24 N24 Fe8 K4  =    60 atoms

 MERS=(1,1,1) UHF  MS=2 GNORM=5
 Prussian blue



     HERBERTS TEST WAS SATISFIED IN BFGS
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =       -729.41464 KCAL/MOL =   -3051.87086 KJ/MOL
          H.o.F. per unit cell    =       -182.35366 KCAL, for   4 unit cells
          TOTAL ENERGY            =     -10677.73300 EV
          ELECTRONIC ENERGY       =  -24195578.82904 EV
          CORE-CORE REPULSION     =   24184901.09604 EV

          VOLUME OF UNIT CELL     =       1001.290 CUBIC ANGSTROMS

          DENSITY                 =          2.036 GRAMS/CC
                              A   =          9.946 ANGSTROMS
                              B   =         10.034 ANGSTROMS
                              C   =         10.033 ANGSTROMS
                            ALPHA =         90.018 DEGREES
                            BETA  =         89.984 DEGREES
                            GAMMA =         89.937 DEGREES


          GRADIENT NORM           =          6.46390 = 0.83449 PER ATOM
          (SZ)                    =          2.000000
          (S**2)                  =          6.117335
          NO. OF ALPHA ELECTRONS  =        144
          NO. OF BETA  ELECTRONS  =        140
          IONIZATION POTENTIAL    =          7.640571 EV
          ALPHA SOMO LUMO (EV)    =         -7.902  0.019
          BETA  SOMO LUMO (EV)    =         -7.641 -0.930
          MOLECULAR WEIGHT        =       1227.5940
           Pressure required to constrain translation vectors
           Tv(  61)  Pressure:   0.11 GPa
           Tv(  62)  Pressure:   0.08 GPa
           Tv(  63)  Pressure:   0.11 GPa
          SCF CALCULATIONS        =         16
          WALL-CLOCK TIME         =  3 MINUTES AND  3.018 SECONDS
          COMPUTATION TIME        =  5 MINUTES AND 37.838 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1) UHF  MS=2 GNORM=5
 Prussian blue

 Fe     0.02924178 +1  -0.00016763 +1   0.00151413 +1
 Fe     4.99952332 +1   0.00485412 +1  -0.00226133 +1
 Fe     0.02934528 +1   5.01418035 +1  -0.00715078 +1
 Fe     0.03273446 +1  -0.00019625 +1   5.01497720 +1
 Fe     4.99894630 +1  -5.01134703 +1   0.00713995 +1
 Fe     4.99747611 +1  -0.00046181 +1  -5.01856967 +1
 Fe     0.02833672 +1   5.00288655 +1  -5.02339690 +1
 Fe     4.99946916 +1   5.01673879 +1  -5.02167181 +1
  C     1.90923131 +1   0.00187131 +1   0.00109664 +1
  N     3.08508190 +1   0.00154603 +1  -0.00183407 +1
  C    -1.85237072 +1  -0.00023337 +1   0.00278392 +1
  N    -3.02850340 +1  -0.00041987 +1   0.00261321 +1
  C     0.02918680 +1   1.90137072 +1  -0.00211909 +1
  N     0.02813947 +1   3.07739747 +1  -0.00776371 +1
  C     0.03231232 +1  -1.90329167 +1   0.00714079 +1
  N     0.03367228 +1  -3.07953246 +1   0.01077836 +1
  C     0.03036935 +1   0.00306528 +1   1.89655424 +1
  N     0.03109564 +1  -0.00003702 +1   3.06231335 +1
  C     0.03106042 +1  -0.00342630 +1  -1.89512503 +1
  N     0.03172114 +1  -0.00679671 +1  -3.06128568 +1
  C     1.90890952 +1   5.00364206 +1  -5.02002906 +1
  N     3.08480215 +1   5.00939641 +1  -5.01733472 +1
  C    -1.85306420 +1   5.00399690 +1  -5.02003706 +1
  N    -3.02904296 +1   5.00603969 +1  -5.01838802 +1
  C     0.03574483 +1  -3.11597795 +1   5.01728940 +1
  N     0.03524109 +1  -1.93942355 +1   5.01578909 +1
  C     0.03357515 +1   3.11354440 +1   5.01046615 +1
  N     0.03353031 +1   1.93748129 +1   5.00886715 +1
  C     0.03017290 +1   5.00997515 +1  -3.12809888 +1
  N     0.02993250 +1   5.01595082 +1  -1.96211197 +1
  C     0.03223069 +1   5.00616018 +1   3.11387438 +1
  N     0.03074352 +1   5.00572614 +1   1.94802318 +1
  C     4.99468880 +1   1.89509150 +1  -5.02084405 +1
  N     4.99599966 +1   3.06070783 +1  -5.02047683 +1
  C     4.99777193 +1  -1.89574473 +1  -5.00828288 +1
  N     4.99674417 +1  -3.06140596 +1  -5.00329896 +1
  C     4.99661530 +1   0.00586110 +1  -3.11688141 +1
  N     4.99662201 +1   0.00423023 +1  -1.94072763 +1
  C     4.99821546 +1   0.00396258 +1   3.11237431 +1
  N     4.99536140 +1   0.00434194 +1   1.93632620 +1
  C    -3.06083737 +1   0.00345152 +1   5.01332773 +1
  N    -1.88487892 +1   0.00185942 +1   5.01397495 +1
  C     3.12435621 +1   0.00640609 +1   5.01181239 +1
  N     1.94863446 +1   0.00119087 +1   5.01000636 +1
  C     4.99711547 +1  -5.00761711 +1   1.91000279 +1
  N     4.99779540 +1  -5.00521392 +1   3.08629195 +1
  C     5.00043306 +1  -5.00778642 +1  -1.89310583 +1
  N     5.00083257 +1  -5.00768970 +1  -3.06932683 +1
  C    -3.06443037 +1   5.01197881 +1  -0.00559153 +1
  N    -1.88834954 +1   5.01254968 +1  -0.00661838 +1
  C     3.12126274 +1   5.01459524 +1  -0.01088190 +1
  N     1.94535333 +1   5.00915957 +1  -0.01047268 +1
  C     4.99788040 +1  -3.11657975 +1   0.00396963 +1
  N     4.99896530 +1  -1.95073936 +1  -0.00103893 +1
  C     4.99646449 +1   3.12661530 +1  -0.00878238 +1
  N     4.99361978 +1   1.96053305 +1  -0.00519699 +1
  K     2.51654021 +1   2.50923998 +1   2.50058850 +1
  K    -2.45058281 +1  -2.50639092 +1   2.51250930 +1
  K     2.51300713 +1  -2.50544682 +1  -2.50054697 +1
  K    -2.45392662 +1   2.50050848 +1  -2.50837759 +1
 Tv     9.94580497 +1   0.00999949 +1  -0.00282192 +1
 Tv     0.00091669 +1  10.03400480 +1  -0.01486712 +1
 Tv     0.00566043 +1   0.01166070 +1  10.03332425 +1