SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.055M)
                                                       Thu Feb 25 06:54:40 2021
                                                       No. of days remaining = 364

           Empirical Formula: O18 K4 Si8  =    30 atoms

 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
      Wadelite (K2Si4O9)



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

          HEAT OF FORMATION       =      -2003.50015 KCAL/MOL =   -8382.64464 KJ/MOL
          H.o.F. per unit cell    =      -1001.75008 KCAL, for 2 unit cells, unit cell = O9 K2 Si4
          TOTAL ENERGY            =      -6206.49374 EV
          ELECTRONIC ENERGY       =  -16211164.33295 EV
          CORE-CORE REPULSION     =   16204957.83921 EV

          VOLUME OF UNIT CELL     =        383.051 CUBIC ANGSTROMS

          DENSITY                 =          2.900 GRAMS/CC
                              A   =          9.663 ANGSTROMS
                              B   =          6.766 ANGSTROMS
                              C   =          6.768 ANGSTROMS
                            ALPHA =         59.947 DEGREES
                            BETA  =         90.010 DEGREES
                            GAMMA =         90.004 DEGREES


          GRADIENT NORM           =          3.35544 = 0.61262 PER ATOM
          NO. OF FILLED LEVELS    =         72
          IONIZATION POTENTIAL    =          9.337237 EV
          HOMO LUMO ENERGIES (EV) =         -9.337  0.673
          MOLECULAR WEIGHT        =        669.0664
           Pressure required to constrain translation vectors
           Tv(  31)  Pressure:   0.14 GPa
           Tv(  32)  Pressure:  -0.02 GPa
           Tv(  33)  Pressure:  -0.15 GPa
          SCF CALCULATIONS        =          5
          WALL-CLOCK TIME         =  1 MINUTE AND 17.135 SECONDS
          COMPUTATION TIME        =  1 MINUTE AND 15.970 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
      Wadelite (K2Si4O9)

  K    -0.06277799 +1   0.22153498 +1  -0.07975616 +1
 Si    -2.83054798 +1  -6.95634809 +1  -1.63011906 +1
 Si    -4.04539314 +1  -3.97290234 +1  -1.31566236 +1
  O    -3.78613307 +1  -3.30911556 +1   0.16246960 +1
  O    -3.12547529 +1  -5.22696893 +1  -1.40832730 +1
 Si    -7.13429468 +1  -4.77321576 +1  -1.85177248 +1
 Si    -5.69023416 +1  -7.09960408 +1  -0.12583476 +1
  O    -3.43329190 +1  -2.87537171 +1  -2.37322089 +1
  O    -6.67937065 +1  -6.05196257 +1  -0.71897463 +1
 Si    -5.21251493 +1  -6.52438324 +1  -3.77555147 +1
  O    -4.73702428 +1  -5.72537295 +1  -5.12697250 +1
  O    -3.91146535 +1  -6.94075378 +1  -3.02570659 +1
  O    -5.58776902 +1  -3.97673979 +1  -1.53872776 +1
  O    -4.21608117 +1  -7.30162091 +1  -0.59008850 +1
  O    -6.37501798 +1  -5.69248184 +1  -3.15483505 +1
  K    -3.11278138 +1   1.76799512 +1  -0.23598245 +1
  K    -6.06328793 +1  -1.02423592 +1  -1.09549817 +1
  K    -0.50508946 +1  -3.84355359 +1  -0.80607170 +1
 Si     0.02908460 +1  -6.81258818 +1  -3.13432716 +1
 Si    -0.44743265 +1  -7.38746740 +1   0.51576099 +1
 Si    -1.61526297 +1  -9.93926456 +1  -1.94200137 +1
  O     0.76304679 +1  -5.35108218 +1  -3.00657570 +1
  O    -0.92246688 +1  -8.18703488 +1   1.86680550 +1
  O     0.22795385 +1  -5.99771999 +1   1.07344099 +1
  O     1.01792879 +1  -7.86205794 +1  -2.54196421 +1
  O    -1.74749447 +1  -6.97182278 +1  -0.23474498 +1
  O    -0.07332268 +1  -9.93333159 +1  -1.71808831 +1
  O    -1.44592978 +1  -6.61143816 +1  -2.67321949 +1
  O     0.71824902 +1  -8.21668486 +1  -0.10526654 +1
  O    -2.53671089 +1  -8.68578972 +1  -1.84948579 +1
 Tv     8.61005751 +1  -4.36431214 +1   0.44337490 +1
 Tv     2.99093431 +1   5.68594035 +1  -2.12269604 +1
 Tv     2.10172036 +1   4.60537398 +1   4.49287040 +1