SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.055M)
                                                       Thu Feb 25 01:57:23 2021
                                                       No. of days remaining = 364

           Empirical Formula: C8 H24 N2 Pb2 I6  =    42 atoms

 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
      Tetramethylammonium catena(tri-iodo-lead(ii)) (CERBUW)



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

          HEAT OF FORMATION       =       -162.30789 KCAL/MOL =    -679.09620 KJ/MOL
          H.o.F. per unit cell    =        -81.15394 KCAL, for 2 unit cells, unit cell = C4 H12 N1 Pb1 I3
          TOTAL ENERGY            =      -3211.72387 EV
          ELECTRONIC ENERGY       =   -5665732.88668 EV
          CORE-CORE REPULSION     =    5662521.16281 EV

          VOLUME OF UNIT CELL     =        679.053 CUBIC ANGSTROMS

          DENSITY                 =          3.238 GRAMS/CC
                              A   =          8.102 ANGSTROMS
                              B   =          9.701 ANGSTROMS
                              C   =          9.824 ANGSTROMS
                            ALPHA =         61.641 DEGREES
                            BETA  =         88.973 DEGREES
                            GAMMA =         87.896 DEGREES


          GRADIENT NORM           =          9.89068 = 1.52617 PER ATOM
          NO. OF FILLED LEVELS    =         58
          IONIZATION POTENTIAL    =          9.296679 EV
          HOMO LUMO ENERGIES (EV) =         -9.297 -1.412
          MOLECULAR WEIGHT        =       1324.1180
           Pressure required to constrain translation vectors
           Tv(  43)  Pressure:  -0.04 GPa
           Tv(  44)  Pressure:   0.06 GPa
           Tv(  45)  Pressure:  -0.05 GPa
          SCF CALCULATIONS        =         27
          WALL-CLOCK TIME         =  2 MINUTES AND 54.553 SECONDS
          COMPUTATION TIME        =  2 MINUTES AND 51.503 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
      Tetramethylammonium catena(tri-iodo-lead(ii)) (CERBUW)

 Pb     0.18625628 +1  -0.24975695 +1  -0.11400880 +1
  N    -5.93021295 +1  -3.18677445 +1  -9.29513385 +1
  N    -1.61024882 +1   0.80566299 +1  -5.72378590 +1
  I    -2.27585364 +1  -0.42209154 +1   2.36789056 +1
  I     2.15230336 +1  -0.17965716 +1  -2.23193309 +1
  I    -1.66283730 +1  -1.85278083 +1  -1.63109969 +1
  I     2.03160995 +1   2.31484214 +1   1.46303303 +1
  I     1.44737352 +1  -2.48608829 +1   1.23141004 +1
  I    -0.89191532 +1   2.76793517 +1  -1.48073961 +1
 Pb    -2.02760404 +1  -3.20104643 +1   1.62771342 +1
  C    -4.57174829 +1  -3.24135468 +1  -9.93200992 +1
  C    -6.54263308 +1  -4.55672204 +1  -9.28666033 +1
  C    -5.80274610 +1  -2.69767302 +1  -7.88229551 +1
  C    -0.30474217 +1   0.74448086 +1  -4.98763553 +1
  C    -2.14797729 +1  -0.58365797 +1  -5.91414412 +1
  C    -2.58818897 +1   1.61560541 +1  -4.92353601 +1
  C    -6.81045150 +1  -2.25261885 +1 -10.07280817 +1
  C    -1.39912812 +1   1.44748385 +1  -7.06333300 +1
  H    -4.15242795 +1  -2.22628708 +1 -10.05496779 +1
  H    -3.86655645 +1  -3.82853942 +1  -9.31718046 +1
  H    -4.61568596 +1  -3.71140166 +1 -10.92988034 +1
  H    -5.86555671 +1  -5.29123305 +1  -8.81801490 +1
  H    -7.49335534 +1  -4.56486893 +1  -8.72204187 +1
  H    -6.75770331 +1  -4.90458335 +1 -10.31200832 +1
  H    -5.26422142 +1  -3.42687784 +1  -7.25246508 +1
  H    -6.79778499 +1  -2.53473965 +1  -7.42937807 +1
  H    -5.24518341 +1  -1.74666745 +1  -7.83917917 +1
  H     0.09832190 +1   1.75614067 +1  -4.79613179 +1
  H    -0.43119391 +1   0.24051083 +1  -4.01356996 +1
  H     0.45649022 +1   0.18918380 +1  -5.56171138 +1
  H    -1.45632137 +1  -1.20137863 +1  -6.51576116 +1
  H    -2.29987924 +1  -1.09135135 +1  -4.94400450 +1
  H    -3.12040162 +1  -0.56601165 +1  -6.43585847 +1
  H    -2.23278124 +1   2.65420839 +1  -4.79400910 +1
  H    -2.73597174 +1   1.18169444 +1  -3.91868639 +1
  H    -3.57111123 +1   1.64751550 +1  -5.42208839 +1
  H    -6.44014851 +1  -1.21358837 +1 -10.01555245 +1
  H    -6.84737825 +1  -2.54245921 +1 -11.13737587 +1
  H    -7.84499444 +1  -2.26314136 +1  -9.68477366 +1
  H    -0.88530064 +1   2.42077228 +1  -6.96409427 +1
  H    -0.78358607 +1   0.80108816 +1  -7.71275721 +1
  H    -2.35622992 +1   1.62645621 +1  -7.58229696 +1
 Tv     3.97386746 +1   6.43405672 +1  -2.90695904 +1
 Tv     7.58678742 +1  -1.60334739 +1   5.82973779 +1
 Tv     0.03605420 +1   4.20994920 +1   8.87661274 +1