SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.055M)
                                                       Wed Feb 24 22:24:36 2021
                                                       No. of days remaining = 365

           Empirical Formula: O16 Cl4 Na4  =    24 atoms

 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Sodium perchlorate (NaClO4) (ICSD 1409185)
 h=-91.6 hr=crc


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

          HEAT OF FORMATION       =       -505.15426 KCAL/MOL =   -2113.56544 KJ/MOL
          H.o.F. per unit cell    =       -126.28857 KCAL, for 4 unit cells, unit cell = O4 Cl1 Na1
          TOTAL ENERGY            =      -5810.82753 EV
          ELECTRONIC ENERGY       =  -15207510.54762 EV
          CORE-CORE REPULSION     =   15201699.72009 EV

          VOLUME OF UNIT CELL     =        281.370 CUBIC ANGSTROMS

          DENSITY                 =          2.890 GRAMS/CC
                              A   =          6.257 ANGSTROMS
                              B   =          7.297 ANGSTROMS
                              C   =          6.163 ANGSTROMS
                            ALPHA =         89.948 DEGREES
                            BETA  =         90.251 DEGREES
                            GAMMA =         89.960 DEGREES


          GRADIENT NORM           =          3.46108 = 0.70649 PER ATOM
          NO. OF FILLED LEVELS    =         64
          IONIZATION POTENTIAL    =         10.815158 EV
          HOMO LUMO ENERGIES (EV) =        -10.815 -0.514
          MOLECULAR WEIGHT        =        489.7615
           Pressure required to constrain translation vectors
           Tv(  25)  Pressure:  -0.06 GPa
           Tv(  26)  Pressure:  -0.11 GPa
           Tv(  27)  Pressure:  -0.04 GPa
          SCF CALCULATIONS        =         24
          WALL-CLOCK TIME         =  3 MINUTES AND 48.875 SECONDS
          COMPUTATION TIME        =  3 MINUTES AND 44.965 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Sodium perchlorate (NaClO4) (ICSD 1409185)
 h=-91.6 hr=crc
  O    -0.43490403 +1  -0.71217957 +1   0.91281509 +1
  O    -2.60678770 +1   0.10519246 +1   2.89150883 +1
  O     0.82061920 +1  -2.65902546 +1   1.25687793 +1
  O    -0.93256896 +1  -1.82986088 +1   3.02704450 +1
  O    -2.90469888 +1  -3.60887535 +1  -2.51037299 +1
  O     1.15148970 +1  -3.40436208 +1   3.54461920 +1
  O    -4.16946266 +1  -5.80946292 +1  -2.24899785 +1
  O     0.32363116 +1  -5.59320167 +1   3.58176938 +1
  O     1.72289487 +1  -0.70895739 +1   2.24521380 +1
  O    -2.85603370 +1  -1.78965116 +1   1.61240199 +1
  O     1.65596279 +1  -0.88798766 +1  -0.10944631 +1
  O    -3.22105804 +1  -1.96824789 +1   3.83549720 +1
  O    -2.30992575 +1  -5.14254518 +1  -0.90287041 +1
  O    -0.93520814 +1  -4.07764437 +1   2.26885276 +1
  O    -1.87538533 +1  -5.66486467 +1  -3.05710887 +1
  O    -0.87645076 +1  -3.80803227 +1   4.62040463 +1
 Cl     0.92933341 +1  -1.21892133 +1   1.13114606 +1
 Cl    -2.28340522 +1  -1.32075498 +1   2.90006471 +1
 Cl    -2.93884893 +1  -5.04452101 +1  -2.24637192 +1
 Cl    -0.07906419 +1  -4.20639762 +1   3.44404696 +1
 Na    -2.12619485 +1  -1.72437053 +1  -0.69774941 +1
 Na     0.74993254 +1  -0.95248350 +1   4.67088944 +1
 Na     0.11560268 +1  -4.59466759 +1  -0.08309869 +1
 Na    -3.08879555 +1  -4.74901554 +1   1.35584911 +1
 Tv     3.41859350 +1  -0.16407755 +1  -5.23771143 +1
 Tv     6.06885161 +1   1.01509099 +1   3.92325693 +1
 Tv    -0.64080834 +1   6.10187674 +1  -0.57709337 +1