SUMMARY OF  PM7 CALCULATION, Site No: 31033

                                                       MOPAC2016 (Version: 20.015M)
                                                       Sat Mar  7 07:16:07 2020
                                                       No. of days remaining = 314

           Empirical Formula: C40 H40 Ge4  =    84 atoms

 MERS=(2,1,1) GNORM=4
 Germanocene (CEGTOX)



     HERBERTS TEST WAS SATISFIED IN BFGS
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =        316.04851 KCAL/MOL =    1322.34696 KJ/MOL
          H.o.F. per unit cell    =         79.01213 KCAL, for   4 unit cells
          TOTAL ENERGY            =      -5794.74401 EV
          ELECTRONIC ENERGY       =  -17147102.79068 EV
          CORE-CORE REPULSION     =   17141308.04667 EV

          VOLUME OF UNIT CELL     =        375.776 CUBIC ANGSTROMS

          DENSITY                 =          1.792 GRAMS/CC
                              A   =          5.118 ANGSTROMS
                              B   =          8.597 ANGSTROMS
                              C   =          8.593 ANGSTROMS
                            ALPHA =         91.509 DEGREES
                            BETA  =         85.701 DEGREES
                            GAMMA =         85.789 DEGREES


          VOLUME OF CLUSTER       =        751.55163 ANGSTROMS**3 =  452.595 CM**3/MOLE

          GRADIENT NORM           =          3.64516 = 0.39772 PER ATOM
          NO. OF FILLED LEVELS    =        108
          IONIZATION POTENTIAL    =          7.951875 EV
          HOMO LUMO ENERGIES (EV) =         -7.952 -1.088
          MOLECULAR WEIGHT        =        811.1160
           Pressure required to constrain translation vectors
           Tv(  85)  Pressure:   0.02 GPa
           Tv(  86)  Pressure:  -0.01 GPa
           Tv(  87)  Pressure:   0.02 GPa
          SCF CALCULATIONS        =         58
          WALL-CLOCK TIME         =  4 MINUTES AND 21.654 SECONDS
          COMPUTATION TIME        = 12 MINUTES AND 53.049 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(2,1,1) GNORM=4
 Germanocene (CEGTOX)

 Ge     0.35425982 +1  -0.02486575 +1   0.35958797 +1
  C    -2.01160477 +1   1.10747313 +1   0.81581227 +1
  C    -0.93925477 +1   2.02623642 +1   0.89210815 +1
  C    -0.10645809 +1   1.64937921 +1   1.99518216 +1
  C    -0.73303588 +1   0.52934504 +1   2.62777229 +1
  C    -1.89220146 +1   0.19520342 +1   1.89882569 +1
  H    -2.80525019 +1   1.13690693 +1   0.10011786 +1
  H    -0.82693584 +1   2.90797717 +1   0.29107548 +1
  H     0.71744036 +1   2.21348028 +1   2.38722429 +1
  H    -0.40568936 +1   0.08307842 +1   3.54251415 +1
  H    -2.57723611 +1  -0.59924301 +1   2.12133822 +1
  C     2.44916931 +1  -0.09893379 +1  -1.14532236 +1
  C     2.09066765 +1   1.21396732 +1  -0.70213158 +1
  C     0.91575699 +1   1.59308993 +1  -1.42849703 +1
  C     0.52970562 +1   0.50331821 +1  -2.24302921 +1
  C     1.48547220 +1  -0.53392489 +1  -2.07706075 +1
  H     3.34522815 +1  -0.61162571 +1  -0.86611398 +1
  H     2.69508576 +1   1.86019361 +1  -0.09510980 +1
  H     0.46520328 +1   2.56673663 +1  -1.43219274 +1
  H    -0.30157682 +1   0.49256994 +1  -2.91459034 +1
  H     1.47387859 +1  -1.47506569 +1  -2.59051798 +1
 Ge    -4.92189921 +1   0.42520576 +1  -4.11601767 +1
  C    -2.87541853 +1  -0.96937457 +1  -3.66554201 +1
  C    -4.02186022 +1  -1.79903081 +1  -3.83899633 +1
  C    -4.89926668 +1  -1.56621530 +1  -2.73516420 +1
  C    -4.28886015 +1  -0.59276566 +1  -1.89203924 +1
  C    -3.04394826 +1  -0.22658187 +1  -2.46760156 +1
  H    -2.00403695 +1  -0.99002946 +1  -4.28696170 +1
  H    -4.14336814 +1  -2.55128459 +1  -4.59460135 +1
  H    -5.79620216 +1  -2.11290767 +1  -2.51745694 +1
  H    -4.67109555 +1  -0.27523877 +1  -0.94462173 +1
  H    -2.33402280 +1   0.45626030 +1  -2.04261393 +1
  C    -7.36410585 +1   1.02359291 +1  -4.60903429 +1
  C    -7.16076315 +1  -0.37344588 +1  -4.74946537 +1
  C    -6.29853140 +1  -0.57871564 +1  -5.87443074 +1
  C    -5.98596561 +1   0.69578809 +1  -6.41754392 +1
  C    -6.64615458 +1   1.68838554 +1  -5.64202610 +1
  H    -7.98674083 +1   1.48372278 +1  -3.86982375 +1
  H    -7.64933643 +1  -1.13552056 +1  -4.17306176 +1
  H    -6.01960295 +1  -1.52343351 +1  -6.30017383 +1
  H    -5.38670741 +1   0.85953181 +1  -7.28962756 +1
  H    -6.52729536 +1   2.75938847 +1  -5.73850168 +1
 Ge     2.21534930 +1   4.75679424 +1   0.99324435 +1
  C    -0.13290850 +1   5.92846488 +1   1.48840397 +1
  C     0.96247006 +1   6.81866527 +1   1.56831834 +1
  C     1.79650755 +1   6.40374792 +1   2.65711281 +1
  C     1.14890583 +1   5.28751190 +1   3.27602564 +1
  C    -0.02333021 +1   4.99246411 +1   2.55135715 +1
  H    -0.93310863 +1   5.98852371 +1   0.78234356 +1
  H     1.09227657 +1   7.70907497 +1   0.98381821 +1
  H     2.63333750 +1   6.94524874 +1   3.05473390 +1
  H     1.47147585 +1   4.81872410 +1   4.18085576 +1
  H    -0.72184095 +1   4.20788426 +1   2.76358857 +1
  C     4.32147631 +1   4.67841688 +1  -0.48106987 +1
  C     3.96942476 +1   5.98712988 +1  -0.01896631 +1
  C     2.81725482 +1   6.39656631 +1  -0.76651255 +1
  C     2.43670923 +1   5.32918780 +1  -1.61051355 +1
  C     3.37177258 +1   4.27301343 +1  -1.44036564 +1
  H     5.20580405 +1   4.14985680 +1  -0.19676104 +1
  H     4.57490980 +1   6.61497130 +1   0.60637190 +1
  H     2.38629024 +1   7.37879151 +1  -0.76242492 +1
  H     1.62101226 +1   5.34158643 +1  -2.30006098 +1
  H     3.35824615 +1   3.34164923 +1  -1.96843021 +1
 Ge    -3.07965962 +1   5.20179168 +1  -3.52034221 +1
  C    -1.04611694 +1   3.78876390 +1  -3.05322171 +1
  C    -2.20844684 +1   2.98150209 +1  -3.23610702 +1
  C    -3.08441487 +1   3.22489283 +1  -2.13234173 +1
  C    -2.45743601 +1   4.18118551 +1  -1.28225899 +1
  C    -1.20358863 +1   4.52448979 +1  -1.85036307 +1
  H    -0.17125226 +1   3.75700689 +1  -3.66884429 +1
  H    -2.33928701 +1   2.23216338 +1  -3.99285841 +1
  H    -3.99098520 +1   2.69220697 +1  -1.91865660 +1
  H    -2.83188417 +1   4.50430148 +1  -0.33347537 +1
  H    -0.47970807 +1   5.18609674 +1  -1.41600632 +1
  C    -5.52722498 +1   5.76597398 +1  -3.99879644 +1
  C    -5.32431469 +1   4.37044157 +1  -4.14949687 +1
  C    -4.46689406 +1   4.17124929 +1  -5.27572304 +1
  C    -4.15329467 +1   5.44759603 +1  -5.81278285 +1
  C    -4.81289168 +1   6.43640232 +1  -5.03074935 +1
  H    -6.14998449 +1   6.22220556 +1  -3.25727721 +1
  H    -5.81127513 +1   3.60242242 +1  -3.57906109 +1
  H    -4.19227746 +1   3.22752302 +1  -5.70715602 +1
  H    -3.55940254 +1   5.61645172 +1  -6.68723001 +1
  H    -4.68880244 +1   7.50843198 +1  -5.11807164 +1
 Tv     3.63460257 +1   9.49022663 +1   1.22042559 +1
 Tv     8.21966091 +1  -2.35118764 +1  -0.90186477 +1
 Tv     0.52816134 +1  -0.60770663 +1   8.55506286 +1