SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.053M)
                                                       Wed Feb 24 07:30:44 2021
                                                       No. of days remaining = 363

           Empirical Formula: Hg6 Br12  =    18 atoms

 MERS=(1,1,2) CHARGE=0   OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Mercury dibromide (HgBr2)
 H=-40.8 hr=crc


     GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =       -272.36004 KCAL/MOL =   -1139.55440 KJ/MOL
          H.o.F. per unit cell    =        -45.39334 KCAL, for 6 unit cells, unit cell = Hg1 Br2
          TOTAL ENERGY            =      -2856.71524 EV
          ELECTRONIC ENERGY       =   -5888733.65855 EV
          CORE-CORE REPULSION     =    5885876.94331 EV

          VOLUME OF UNIT CELL     =        239.669 CUBIC ANGSTROMS

          DENSITY                 =          7.491 GRAMS/CC
                              A   =          6.713 ANGSTROMS
                              B   =          6.705 ANGSTROMS
                              C   =          6.165 ANGSTROMS
                            ALPHA =         90.438 DEGREES
                            BETA  =         89.592 DEGREES
                            GAMMA =        120.258 DEGREES


          VOLUME OF CLUSTER       =        479.33879 ANGSTROMS**3 =  288.664 CM**3/MOLE

          GRADIENT NORM           =          3.05568 = 0.72023 PER ATOM
          NO. OF FILLED LEVELS    =         48
          IONIZATION POTENTIAL    =          9.984738 EV
          HOMO LUMO ENERGIES (EV) =         -9.985 -2.000
          MOLECULAR WEIGHT        =       2162.3880
           Pressure required to constrain translation vectors
           Tv(  19)  Pressure:  -0.13 GPa
           Tv(  20)  Pressure:  -0.13 GPa
           Tv(  21)  Pressure:  -0.24 GPa
          SCF CALCULATIONS        =          1
          WALL-CLOCK TIME         =         16.164 SECONDS
          COMPUTATION TIME        =         16.008 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,2) CHARGE=0   OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Mercury dibromide (HgBr2)
 H=-40.8 hr=crc
 Hg    -0.32265913 +1  -0.01070392 +1   0.17191973 +1
 Hg    -0.23429651 +1  -2.50674947 +1  -3.11394949 +1
 Hg    -3.69215496 +1   0.80038935 +1  -2.08860620 +1
 Br    -0.10611331 +1  -0.14653986 +1  -2.45501538 +1
 Br    -1.18987645 +1   3.30296743 +1  -3.24477980 +1
 Br     0.95995377 +1  -4.22312598 +1  -1.83769104 +1
 Br    -3.63244964 +1   4.86463493 +1  -0.80647809 +1
 Br    -2.54948669 +1   1.41522166 +1  -0.00914659 +1
 Br    -1.79451537 +1  -2.20670008 +1   0.24512653 +1
 Hg     4.80432730 +1   0.96106299 +1  -3.11552699 +1
 Hg     4.86911141 +1  -1.52692920 +1  -6.44431561 +1
 Hg     1.43173768 +1   1.76922978 +1  -5.39136334 +1
 Br     4.97710838 +1   0.82946241 +1  -5.76881729 +1
 Br     3.93268255 +1   4.29052235 +1  -6.58891285 +1
 Br     6.06230984 +1  -3.24188155 +1  -5.16162446 +1
 Br     1.46986367 +1   5.83288126 +1  -4.09898391 +1
 Br     2.57740052 +1   2.38987028 +1  -3.31557169 +1
 Br     3.34187660 +1  -1.23666602 +1  -3.06754259 +1
 Tv     0.18176976 +1   6.41963362 +1   1.95476605 +1
 Tv     3.10635549 +1  -4.71971989 +1   3.60905435 +1
 Tv    10.24457604 +1   1.81663297 +1  -6.61691924 +1