SUMMARY OF  PM7 CALCULATION, Site No: 31033

                                                       MOPAC2016 (Version: 20.015M)
                                                       Sat Mar  7 07:14:26 2020
                                                       No. of days remaining = 314

           Empirical Formula: O48 Ge24  =    72 atoms

 MERS=(2,2,2) GNORM=4
 Germanium(iv) dioxide (GeO2) (ICSD 59639)
 h=-138.6 hr=crc


     HERBERTS TEST WAS SATISFIED IN BFGS
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =      -2919.69771 KCAL/MOL =  -12216.01523 KJ/MOL
          H.o.F. per unit cell    =       -121.65407 KCAL, for  24 unit cells
          TOTAL ENERGY            =     -16337.44810 EV
          ELECTRONIC ENERGY       =  -53743937.07515 EV
          CORE-CORE REPULSION     =   53727599.62704 EV

          VOLUME OF UNIT CELL     =        128.811 CUBIC ANGSTROMS

          DENSITY                 =          4.045 GRAMS/CC
                              A   =          5.521 ANGSTROMS
                              B   =          5.185 ANGSTROMS
                              C   =          5.190 ANGSTROMS
                            ALPHA =        119.885 DEGREES
                            BETA  =         89.784 DEGREES
                            GAMMA =         90.094 DEGREES


          VOLUME OF CLUSTER       =       1030.49181 ANGSTROMS**3 =  620.576 CM**3/MOLE

          GRADIENT NORM           =          3.77012 = 0.44431 PER ATOM
          NO. OF FILLED LEVELS    =        192
          IONIZATION POTENTIAL    =          6.755093 EV
          HOMO LUMO ENERGIES (EV) =         -6.755 -0.003
          MOLECULAR WEIGHT        =       2510.1312
           Pressure required to constrain translation vectors
           Tv(  73)  Pressure:   0.04 GPa
           Tv(  74)  Pressure:   0.00 GPa
           Tv(  75)  Pressure:   0.05 GPa
          SCF CALCULATIONS        =         33
          WALL-CLOCK TIME         =  3 MINUTES AND 10.111 SECONDS
          COMPUTATION TIME        =  8 MINUTES AND 12.187 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(2,2,2) GNORM=4
 Germanium(iv) dioxide (GeO2) (ICSD 59639)
 h=-138.6 hr=crc
 Ge    -0.13285710 +1  -0.02180806 +1  -0.02403026 +1
 Ge     0.55031857 +1  -0.17234832 +1  -3.12983394 +1
 Ge     1.05588613 +1   2.92393179 +1   0.09936096 +1
  O     0.80764505 +1   1.30067880 +1   0.24800976 +1
  O    -0.08109454 +1  -0.39858272 +1  -1.62831316 +1
  O    -0.24997381 +1   3.61005660 +1  -0.62314157 +1
  O     0.46183278 +1  -1.24389009 +1   0.89833782 +1
  O     1.30788751 +1   3.56133065 +1   1.59854948 +1
  O    -1.69725192 +1   0.27039887 +1   0.40278143 +1
 Ge     2.23142215 +1  -4.31758703 +1  -2.57690457 +1
 Ge     2.89721667 +1  -4.46890991 +1  -5.68561233 +1
 Ge     3.42722497 +1  -1.37346599 +1  -2.43387332 +1
  O     3.17791411 +1  -2.99891254 +1  -2.30924430 +1
  O     2.26466966 +1  -4.68432775 +1  -4.18387870 +1
  O     2.12044816 +1  -0.67068218 +1  -3.13845440 +1
  O     2.83513274 +1  -5.54681834 +1  -1.67064247 +1
  O     3.69244966 +1  -0.75728031 +1  -0.92834657 +1
  O     0.67096227 +1  -4.02200446 +1  -2.13614365 +1
 Ge     3.92442147 +1   2.94856991 +1  -1.27869221 +1
 Ge     4.60369756 +1   2.78982758 +1  -4.38456748 +1
 Ge     5.11001517 +1   5.89509591 +1  -1.15649142 +1
  O     4.86884507 +1   4.27000642 +1  -1.01887615 +1
  O     3.98209012 +1   2.55719422 +1  -2.87976737 +1
  O     3.80151996 +1   6.56545614 +1  -1.88993262 +1
  O     4.51067515 +1   1.73135383 +1  -0.34326943 +1
  O     5.34833553 +1   6.53923007 +1   0.34337248 +1
  O     2.36064370 +1   3.24262088 +1  -0.85097121 +1
 Ge     6.28888554 +1  -1.34693969 +1  -3.83029558 +1
 Ge     6.95006410 +1  -1.50741979 +1  -6.93955637 +1
 Ge     7.48167313 +1   1.59760700 +1  -3.69216003 +1
  O     7.24095577 +1  -0.02938286 +1  -3.57542769 +1
  O     6.32599749 +1  -1.72766893 +1  -5.43400580 +1
  O     6.17098260 +1   2.27998739 +1  -4.41051752 +1
  O     6.88743857 +1  -2.56915345 +1  -2.91125220 +1
  O     7.73144731 +1   2.22530981 +1  -2.18751912 +1
  O     4.72992209 +1  -1.04821240 +1  -3.38422120 +1
 Ge    -4.15418205 +1  -0.34259311 +1  -3.25398195 +1
 Ge    -3.49020481 +1  -0.51987570 +1  -6.36293207 +1
 Ge    -2.97391792 +1   2.60891236 +1  -3.14830506 +1
  O    -3.21242358 +1   0.98281200 +1  -2.99969638 +1
  O    -4.09682280 +1  -0.74849608 +1  -4.85153223 +1
  O    -4.28321962 +1   3.28066845 +1  -3.88047783 +1
  O    -3.57020504 +1  -1.55849751 +1  -2.31370748 +1
  O    -2.73949154 +1   3.26264820 +1  -1.65265354 +1
  O    -5.71876796 +1  -0.03261903 +1  -2.83329347 +1
 Ge    -1.79241858 +1  -4.63898620 +1  -5.80745947 +1
 Ge    -1.14341862 +1  -4.81834013 +1  -8.91909677 +1
 Ge    -0.60281638 +1  -1.68892005 +1  -5.68198347 +1
  O    -0.84450820 +1  -3.31645101 +1  -5.56082825 +1
  O    -1.75192914 +1  -5.03616014 +1  -7.40766948 +1
  O    -1.91311966 +1  -0.99749538 +1  -6.39566118 +1
  O    -1.19776673 +1  -5.85868560 +1  -4.88016282 +1
  O    -0.35395700 +1  -1.06035353 +1  -4.17786587 +1
  O    -3.35249222 +1  -4.32451566 +1  -5.37149282 +1
 Ge    -0.09689789 +1   2.62816324 +1  -4.50887882 +1
 Ge     0.56378311 +1   2.44337962 +1  -7.61878928 +1
 Ge     1.08075893 +1   5.58108436 +1  -4.40650902 +1
  O     0.84808585 +1   3.95327249 +1  -4.26708137 +1
  O    -0.03187171 +1   2.21120241 +1  -6.10295366 +1
  O    -0.23041179 +1   6.23629726 +1  -5.15146276 +1
  O     0.48245193 +1   1.41828609 +1  -3.55857649 +1
  O     1.30179935 +1   6.24035851 +1  -2.91010968 +1
  O    -1.66117711 +1   2.93697926 +1  -4.08446380 +1
 Ge     2.26669108 +1  -1.66728283 +1  -7.06006656 +1
 Ge     2.91130417 +1  -1.85543034 +1 -10.17314807 +1
 Ge     3.45087188 +1   1.28400502 +1  -6.94127068 +1
  O     3.21725464 +1  -0.34536458 +1  -6.82538057 +1
  O     2.31494587 +1  -2.07713401 +1  -8.65674054 +1
  O     2.13793899 +1   1.95363029 +1  -7.66978035 +1
  O     2.85828913 +1  -2.87959394 +1  -6.12093057 +1
  O     3.68434927 +1   1.92275553 +1  -5.43792387 +1
  O     0.70706952 +1  -1.35522274 +1  -6.62005479 +1
 Tv     4.71110245 +1  -8.59954632 +1  -5.07883315 +1
 Tv     8.12438305 +1   5.94339857 +1  -2.49019348 +1
 Tv    -8.09391946 +1  -0.66704838 +1  -6.46336575 +1