SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.055M)
                                                       Thu Feb 25 04:46:35 2021
                                                       No. of days remaining = 364

           Empirical Formula: H8 O16 Pb12  =    36 atoms

 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Trilead dihydroxide dioxide (Pb3O4H2)



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

          HEAT OF FORMATION       =      -1139.52529 KCAL/MOL =   -4767.77383 KJ/MOL
          H.o.F. per unit cell    =       -284.88132 KCAL, for 4 unit cells, unit cell = H2 O4 Pb3
          TOTAL ENERGY            =      -5955.83938 EV
          ELECTRONIC ENERGY       =  -13536179.25037 EV
          CORE-CORE REPULSION     =   13530223.41099 EV

          VOLUME OF UNIT CELL     =        551.686 CUBIC ANGSTROMS

          DENSITY                 =          8.279 GRAMS/CC
                              A   =          8.834 ANGSTROMS
                              B   =          7.907 ANGSTROMS
                              C   =          7.898 ANGSTROMS
                            ALPHA =         90.091 DEGREES
                            BETA  =         90.065 DEGREES
                            GAMMA =         89.975 DEGREES


          GRADIENT NORM           =         11.33675 = 1.88946 PER ATOM
          NO. OF FILLED LEVELS    =         76
          IONIZATION POTENTIAL    =          8.491677 EV
          HOMO LUMO ENERGIES (EV) =         -8.492  1.550
          MOLECULAR WEIGHT        =       2750.4536
           Pressure required to constrain translation vectors
           Tv(  37)  Pressure:   0.06 GPa
           Tv(  38)  Pressure:   0.28 GPa
           Tv(  39)  Pressure:  -0.21 GPa
          SCF CALCULATIONS        =         90
          WALL-CLOCK TIME         =  6 MINUTES AND 18.303 SECONDS
          COMPUTATION TIME        =  6 MINUTES AND 11.526 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Trilead dihydroxide dioxide (Pb3O4H2)

 Pb     0.04346653 +1  -0.02189933 +1  -0.01594818 +1
 Pb     2.94076838 +1  -1.90532914 +1  -0.20021293 +1
 Pb     1.89345764 +1   2.89714984 +1   0.18339207 +1
 Pb    -1.07600751 +1  -4.09220940 +1  -6.97139431 +1
 Pb     2.43749411 +1   0.30275784 +1   2.44837360 +1
 Pb    -1.09201864 +1  -4.05252807 +1  -3.48808170 +1
 Pb    -1.81369138 +1  -0.68270715 +1  -7.01267903 +1
 Pb     2.37284666 +1   0.68349254 +1  -2.46447271 +1
 Pb    -3.82568832 +1  -2.89068177 +1  -5.26182187 +1
 Pb     4.77796364 +1   1.01135640 +1  -0.00007784 +1
 Pb     0.90689828 +1  -1.84766249 +1  -5.23858536 +1
  O    -2.89500238 +1  -2.62404090 +1  -3.20642004 +1
  O     4.15511707 +1  -0.74756200 +1   1.30384490 +1
  O     3.49311353 +1   2.35661674 +1  -1.31118751 +1
  O    -2.84648231 +1  -2.73682645 +1  -7.30550417 +1
  O     0.71391671 +1   1.45999134 +1   1.56899047 +1
  O     0.39211760 +1  -4.06540949 +1  -5.18483944 +1
  O    -0.48494453 +1  -0.04865612 +1  -5.30433556 +1
  O     1.28371189 +1  -1.08907057 +1  -1.59320226 +1
  O     3.82786871 +1  -0.33862200 +1  -1.31877156 +1
  O    -3.00337068 +1  -0.94287759 +1  -5.28253319 +1
  O    -2.26357024 +1  -4.31436152 +1  -5.22964866 +1
  O     3.34278373 +1   1.84040850 +1   1.31038880 +1
  O    -0.27044777 +1  -2.13503209 +1  -6.96915907 +1
  O     0.96058468 +1   1.52377951 +1  -1.12812565 +1
  O     1.51176337 +1  -1.04932442 +1   1.10502296 +1
  O    -0.30005713 +1  -2.08669547 +1  -3.52161128 +1
  H    -3.54576041 +1  -2.61323241 +1  -2.49257889 +1
  H     4.90473676 +1  -1.23784227 +1   1.66519532 +1
  H     3.97293844 +1   3.11523234 +1  -1.66655135 +1
  H    -3.42637469 +1  -3.01789522 +1  -8.02548803 +1
  H     0.01977923 +1   1.67616150 +1   2.20465800 +1
  H     1.15923095 +1  -4.63177905 +1  -5.03320265 +1
  H    -0.02358012 +1   0.78660117 +1  -5.45197806 +1
  H     0.74850214 +1  -1.57537349 +1  -2.23349105 +1
 Pb    -1.85255049 +1  -0.64987353 +1  -3.52790313 +1
 Tv     8.62835577 +1   1.89355397 +1   0.03408771 +1
 Tv    -1.55301423 +1   7.03425642 +1   3.26106282 +1
 Tv     0.66481046 +1  -3.20050227 +1   7.18972783 +1