SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.055M)
                                                       Wed Feb 24 21:39:59 2021
                                                       No. of days remaining = 365

           Empirical Formula: Sb4 Na4 F24  =    32 atoms

 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Sodium hexafluoroantimonate (NaSbF6) (ICSD 77919)



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

          HEAT OF FORMATION       =      -1806.48141 KCAL/MOL =   -7558.31824 KJ/MOL
          H.o.F. per unit cell    =       -451.62035 KCAL, for 4 unit cells, unit cell = Sb1 Na1 F6
          TOTAL ENERGY            =     -11723.38732 EV
          ELECTRONIC ENERGY       =  -15610857.33257 EV
          CORE-CORE REPULSION     =   15599133.94525 EV

          VOLUME OF UNIT CELL     =        576.851 CUBIC ANGSTROMS

          DENSITY                 =          2.979 GRAMS/CC
                              A   =          8.293 ANGSTROMS
                              B   =          8.280 ANGSTROMS
                              C   =          8.401 ANGSTROMS
                            ALPHA =         89.718 DEGREES
                            BETA  =         89.977 DEGREES
                            GAMMA =         89.968 DEGREES


          GRADIENT NORM           =          4.61559 = 0.81593 PER ATOM
          NO. OF FILLED LEVELS    =         96
          IONIZATION POTENTIAL    =         13.497005 EV
          HOMO LUMO ENERGIES (EV) =        -13.497 -2.077
          MOLECULAR WEIGHT        =       1034.9207
           Pressure required to constrain translation vectors
           Tv(  33)  Pressure:  -0.01 GPa
           Tv(  34)  Pressure:  -0.06 GPa
           Tv(  35)  Pressure:   0.09 GPa
          SCF CALCULATIONS        =         12
          WALL-CLOCK TIME         =  1 MINUTE AND 15.602 SECONDS
          COMPUTATION TIME        =  1 MINUTE AND 14.179 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Sodium hexafluoroantimonate (NaSbF6) (ICSD 77919)

 Sb    -0.24507880 +1  -0.20338433 +1  -0.13293969 +1
 Sb    -5.52867669 +1  -0.17576017 +1  -0.15370360 +1
 Sb    -2.89282254 +1  -4.63222724 +1  -0.05432822 +1
 Sb    -2.89729037 +1  -1.63682827 +1  -4.32939166 +1
 Na    -6.16493678 +1  -3.65560982 +1  -2.53967654 +1
 Na     0.36708879 +1  -3.64516868 +1  -2.59273837 +1
 Na    -2.87556095 +1   2.19928435 +1  -2.40886902 +1
 Na    -2.89528941 +1  -1.54110554 +1   2.87735239 +1
  F    -0.12313311 +1   1.36616808 +1   0.98594469 +1
  F    -0.12743811 +1  -1.75109027 +1  -1.24557505 +1
  F     1.16779903 +1   0.65480250 +1  -1.11816265 +1
  F    -1.56749536 +1  -0.92398660 +1   1.04356330 +1
  F     1.15492081 +1  -0.87307146 +1   1.00132644 +1
  F    -1.53551952 +1   0.68596499 +1  -1.22743008 +1
  F    -5.64873723 +1   1.38080311 +1   0.98237137 +1
  F    -5.63583305 +1  -1.72623315 +1  -1.26265434 +1
  F    -4.21118292 +1   0.71011964 +1  -1.21224801 +1
  F    -6.94359941 +1  -0.84110017 +1   0.96846756 +1
  F    -4.23828607 +1  -0.91024841 +1   1.05071676 +1
  F    -6.93339546 +1   0.68290881 +1  -1.14972834 +1
  F    -2.90964831 +1  -3.14203350 +1   1.13647591 +1
  F    -2.89630753 +1  -6.26304596 +1  -1.08793452 +1
  F    -1.48086510 +1  -3.97444788 +1  -1.16115138 +1
  F    -4.20931450 +1  -5.56044733 +1   1.00217380 +1
  F    -1.60318373 +1  -5.54949152 +1   1.03739213 +1
  F    -4.27189171 +1  -3.93980879 +1  -1.17868532 +1
  F    -2.90436682 +1  -0.02373826 +1  -3.30965564 +1
  F    -2.88845577 +1  -3.12847479 +1  -5.55701164 +1
  F    -1.57350129 +1  -0.91344915 +1  -5.52752130 +1
  F    -4.30422797 +1  -2.47452672 +1  -3.34789254 +1
  F    -1.52331148 +1  -2.48302508 +1  -3.30697212 +1
  F    -4.18410840 +1  -0.90911217 +1  -5.55967106 +1
 Tv     5.81048502 +1   3.44254272 +1  -4.81282323 +1
 Tv     5.91096562 +1  -3.39198420 +1   4.70214058 +1
 Tv     0.04877986 +1   6.80763744 +1   4.92242344 +1