SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 20.056M)
                                                       Wed Feb 26 16:36:26 2020
                                                       No. of days remaining = 364

           Empirical Formula: C8 O24 K16  =    48 atoms

 MERS=(1,1,2) PL GNORM=4
 Potassium carbonate (K2CO3) (ICSD 10191)
 h=-275.1 hr=dean


     HERBERTS TEST WAS SATISFIED IN BFGS
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =      -1964.88238 KCAL/MOL =   -8221.06787 KJ/MOL
          H.o.F. per unit cell    =       -245.61030 KCAL, for   8 unit cells
          TOTAL ENERGY            =      -8206.91821 EV
          ELECTRONIC ENERGY       =  -13057625.56664 EV
          CORE-CORE REPULSION     =   13049418.64843 EV

          VOLUME OF UNIT CELL     =        440.612 CUBIC ANGSTROMS

          DENSITY                 =          2.083 GRAMS/CC
                              A   =          7.456 ANGSTROMS
                              B   =         10.137 ANGSTROMS
                              C   =          5.831 ANGSTROMS
                            ALPHA =         90.149 DEGREES
                            BETA  =         90.262 DEGREES
                            GAMMA =         89.322 DEGREES


          VOLUME OF CLUSTER       =        881.22387 ANGSTROMS**3 =  530.685 CM**3/MOLE

          GRADIENT NORM           =          3.45240 = 0.49831 PER ATOM
          NO. OF FILLED LEVELS    =         96
          IONIZATION POTENTIAL    =         10.701180 EV
          HOMO LUMO ENERGIES (EV) =        -10.701  1.209
          MOLECULAR WEIGHT        =       1105.6464
           Pressure required to constrain translation vectors
           Tv(  49)  Pressure:  -0.02 GPa
           Tv(  50)  Pressure:  -0.01 GPa
           Tv(  51)  Pressure:  -0.04 GPa
          SCF CALCULATIONS        =         56
          WALL-CLOCK TIME         =  3 MINUTES AND 53.965 SECONDS
          COMPUTATION TIME        =  5 MINUTES AND 28.495 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,2) PL GNORM=4
 Potassium carbonate (K2CO3) (ICSD 10191)
 h=-275.1 hr=dean
  K     0.19372825 +1  -0.15010816 +1   0.06055519 +1
  K    -5.62537976 +1   0.98474698 +1   0.79653698 +1
  K    -2.86373573 +1  -1.43779073 +1  -2.75169759 +1
  K    -5.85479953 +1  -4.67629515 +1   1.12771045 +1
  K     0.32766151 +1   0.29444714 +1  -3.82108963 +1
  K    -2.87286768 +1  -4.94181796 +1  -1.10986688 +1
  K    -3.02224810 +1  -1.88433383 +1   1.11425318 +1
  K     0.16715859 +1   3.34931039 +1  -1.58674623 +1
  C    -5.66803589 +1  -1.19194301 +1   3.39041246 +1
  C    -2.70287907 +1   1.32119680 +1  -0.96238274 +1
  C    -5.80093152 +1  -2.49638382 +1  -1.47748499 +1
  C     0.01148272 +1  -2.91565406 +1  -1.73599959 +1
  O    -1.78665904 +1   1.40473647 +1  -1.85303297 +1
  O    -4.62087770 +1  -0.57464828 +1   2.98523960 +1
  O    -0.90579864 +1  -2.99333199 +1  -0.84617824 +1
  O    -6.80162445 +1  -3.15283722 +1  -1.01868305 +1
  O    -6.79581873 +1  -0.95103811 +1   2.84538013 +1
  O    -2.45297560 +1   0.71984444 +1   0.13559661 +1
  O    -4.63845353 +1  -2.68694398 +1  -0.99108879 +1
  O    -0.23413147 +1  -2.31294573 +1  -2.83436774 +1
  O    -5.58551997 +1  -2.01288447 +1   4.36163761 +1
  O    -3.86369708 +1   1.79074742 +1  -1.18995947 +1
  O    -5.96956707 +1  -1.68802052 +1  -2.44901222 +1
  O     1.16934162 +1  -3.39288910 +1  -1.50832690 +1
  K     3.07392823 +1  -3.04848836 +1   4.22071762 +1
  K    -2.74747133 +1  -1.93054182 +1   4.95111044 +1
  K     0.00447748 +1  -4.32732878 +1   1.39025666 +1
  K    -2.96263169 +1  -7.58067824 +1   5.28236259 +1
  K     3.20830860 +1  -2.61131371 +1   0.34175754 +1
  K     0.02306834 +1  -7.83264100 +1   3.04474711 +1
  K    -0.12927245 +1  -4.78567183 +1   5.27177982 +1
  K     3.05444138 +1   0.44430121 +1   2.57447705 +1
  C    -2.78495643 +1  -4.09321378 +1   7.54741222 +1
  C     0.18027545 +1  -1.58006879 +1   3.19128884 +1
  C    -2.92961875 +1  -5.39855531 +1   2.67538429 +1
  C     2.89570197 +1  -5.80991668 +1   2.43121855 +1
  O     1.09450298 +1  -1.49997722 +1   2.29745286 +1
  O    -1.73080098 +1  -3.48461293 +1   7.14685228 +1
  O     2.00043016 +1  -5.89888580 +1   3.34229701 +1
  O    -3.92199067 +1  -6.06961157 +1   3.13245306 +1
  O    -3.90628400 +1  -3.85055162 +1   6.99006266 +1
  O     0.43509433 +1  -2.17595063 +1   4.29141401 +1
  O    -1.76235495 +1  -5.58283925 +1   3.15370428 +1
  O     2.61793517 +1  -5.21206609 +1   1.33806629 +1
  O    -2.71647771 +1  -4.90557408 +1   8.52668877 +1
  O    -0.98066845 +1  -1.11107295 +1   2.96574192 +1
  O    -3.11249350 +1  -4.57920597 +1   1.71637969 +1
  O     4.06402788 +1  -6.27288470 +1   2.63274170 +1
 Tv     0.63603085 +1   6.31968628 +1   3.90416063 +1
 Tv     8.77007008 +1   2.11447842 +1  -4.62226427 +1
 Tv     5.75128702 +1  -5.78849801 +1   8.33090306 +1