SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.053M)
                                                       Tue Feb 23 00:45:08 2021
                                                       No. of days remaining = 364

           Empirical Formula: C40 H40 N8 Co4 Br16  =   108 atoms

 MERS=(1,1,1) UHF MS=6  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 2,2'-Bipyridinedi-ium tetrabromo-cobalt(ii) (BPYRBC11)



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

          HEAT OF FORMATION       =       -239.95695 KCAL/MOL =   -1003.97990 KJ/MOL
          H.o.F. per unit cell    =        -59.98924 KCAL, for 4 unit cells, unit cell = C10 H10 N2 Co1 Br4
          TOTAL ENERGY            =     -12125.64694 EV
          ELECTRONIC ENERGY       =  -32974754.62558 EV
          CORE-CORE REPULSION     =   32962628.97863 EV

          VOLUME OF UNIT CELL     =       1334.833 CUBIC ANGSTROMS

          DENSITY                 =          2.671 GRAMS/CC
                              A   =          9.502 ANGSTROMS
                              B   =         10.306 ANGSTROMS
                              C   =         13.760 ANGSTROMS
                            ALPHA =         90.532 DEGREES
                            BETA  =         90.278 DEGREES
                            GAMMA =         97.809 DEGREES


          GRADIENT NORM           =         14.84071 = 1.42805 PER ATOM
          (SZ)                    =          6.000000
          (S**2)                  =         42.006855
          NO. OF ALPHA ELECTRONS  =        200
          NO. OF BETA  ELECTRONS  =        188
          IONIZATION POTENTIAL    =          6.955666 EV
          ALPHA SOMO LUMO (EV)    =         -6.956 -3.124
          BETA  SOMO LUMO (EV)    =         -8.344 -3.122
          MOLECULAR WEIGHT        =       2147.0064
           Pressure required to constrain translation vectors
           Tv( 109)  Pressure:   0.35 GPa
           Tv( 110)  Pressure:   0.47 GPa
           Tv( 111)  Pressure:   0.02 GPa
          SCF CALCULATIONS        =         24
          WALL-CLOCK TIME         = 14 MINUTES AND  9.659 SECONDS
          COMPUTATION TIME        = 14 MINUTES AND  2.809 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1) UHF MS=6  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 2,2'-Bipyridinedi-ium tetrabromo-cobalt(ii) (BPYRBC11)

 Co    -0.60251672 +1   0.47440962 +1  -0.32392631 +1
 Br    -3.06054004 +1   1.15799315 +1  -1.23450329 +1
 Br    -4.67477954 +1   4.13643964 +1  -2.14376787 +1
 Br    -5.89739004 +1   0.84768473 +1  -3.82056444 +1
 Br    -6.29944633 +1   0.39810712 +1  -0.00348963 +1
 Co    -5.38635793 +1   1.86376401 +1  -1.70086202 +1
 Co    -6.47441030 +1  -5.03004993 +1  -6.32135731 +1
 Br    -8.79520875 +1  -4.24100581 +1  -6.70730860 +1
 Br    -7.25447201 +1  -6.99156884 +1  -5.13027805 +1
 Br    -5.68884591 +1  -5.81688070 +1  -8.45780690 +1
 Br    -5.64922165 +1  -2.76461876 +1  -6.09301224 +1
 Co    -1.67545870 +1  -6.40496848 +1  -4.95567691 +1
 Br    -4.01022717 +1  -5.72488011 +1  -5.41180271 +1
 Br    -2.38091993 +1  -8.68710606 +1  -4.54642093 +1
 Br    -1.15658383 +1  -5.40694351 +1  -2.83058736 +1
 Br    -0.79471205 +1  -4.90537482 +1  -6.64018501 +1
 Br     1.72624066 +1  -0.29295073 +1   0.03047541 +1
 Br     0.15612598 +1   2.42256660 +1  -1.55290269 +1
 Br    -1.38854578 +1   1.28021519 +1   1.80358771 +1
 Br    -1.40507340 +1  -1.79992045 +1  -0.53851485 +1
  N    -2.67706897 +1  -2.40529883 +1  -6.03474773 +1
  H    -2.67535112 +1  -3.36399404 +1  -6.44609841 +1
  C    -2.44218634 +1  -2.25664218 +1  -4.70939116 +1
  H    -2.23226454 +1  -3.17616169 +1  -4.12793028 +1
  C    -2.47367755 +1  -0.99299104 +1  -4.11925097 +1
  H    -2.26534327 +1  -0.88821401 +1  -3.04748835 +1
  C    -2.78131988 +1   0.11591388 +1  -4.89638306 +1
  H    -2.83992441 +1   1.11428228 +1  -4.44436587 +1
  C    -3.02366655 +1  -0.05314271 +1  -6.26463599 +1
  H    -3.26466024 +1   0.83157413 +1  -6.86406320 +1
  C    -2.95896267 +1  -1.32311188 +1  -6.83592992 +1
  C    -3.18070372 +1  -1.59675440 +1  -8.27605333 +1
  N    -3.07943526 +1  -0.55241746 +1  -9.16100271 +1
  H    -2.81521284 +1   0.39811201 +1  -8.81836420 +1
  C    -3.32019638 +1  -0.73131857 +1 -10.48535887 +1
  H    -3.26465888 +1   0.16656214 +1 -11.13252986 +1
  C    -3.62799904 +1  -1.99310922 +1 -10.99176528 +1
  H    -3.82161027 +1  -2.12971242 +1 -12.06677801 +1
  C    -3.67718397 +1  -3.08056412 +1 -10.12530139 +1
  H    -3.87761216 +1  -4.09287844 +1 -10.50104899 +1
  C    -3.47719159 +1  -2.87193984 +1  -8.75833869 +1
  H    -3.56731820 +1  -3.73330312 +1  -8.08256994 +1
  N     0.32627777 +1  -3.05874800 +1   1.82490565 +1
  H     0.39260634 +1  -2.70268924 +1   0.84677269 +1
  C    -0.06119940 +1  -2.21327940 +1   2.80962644 +1
  H    -0.31103775 +1  -1.17516613 +1   2.51260993 +1
  C    -0.13524814 +1  -2.64804019 +1   4.13269809 +1
  H    -0.47500455 +1  -1.95695789 +1   4.91316515 +1
  C     0.23033379 +1  -3.95112734 +1   4.44481927 +1
  H     0.20405400 +1  -4.30556203 +1   5.48394471 +1
  C     0.63752341 +1  -4.81123607 +1   3.41857352 +1
  H     0.92778896 +1  -5.83373782 +1   3.68172892 +1
  C     0.66758984 +1  -4.36301043 +1   2.09872904 +1
  C     1.04336015 +1  -5.21270318 +1   0.94356903 +1
  N     0.95971543 +1  -6.57575489 +1   1.08422595 +1
  H     0.60587801 +1  -6.98748822 +1   1.97630802 +1
  C     1.33061384 +1  -7.40639064 +1   0.07642419 +1
  H     1.27938092 +1  -8.49539575 +1   0.27723411 +1
  C     1.75959011 +1  -6.89744053 +1  -1.14899725 +1
  H     2.05463472 +1  -7.57783184 +1  -1.96099463 +1
  C     1.79820001 +1  -5.51979677 +1  -1.33789539 +1
  H     2.09361174 +1  -5.09134695 +1  -2.30541160 +1
  C     1.46037352 +1  -4.67732912 +1  -0.27518457 +1
  H     1.53870517 +1  -3.59223070 +1  -0.42632770 +1
  N    -4.41039693 +1  -2.09690168 +1  -0.62345222 +1
  H    -4.42417950 +1  -1.13735993 +1  -0.21449188 +1
  C    -4.66195432 +1  -2.25197792 +1  -1.94516108 +1
  H    -4.89414391 +1  -1.33723212 +1  -2.52562424 +1
  C    -4.62118236 +1  -3.51584227 +1  -2.53390040 +1
  H    -4.84683079 +1  -3.62834713 +1  -3.60087931 +1
  C    -4.28542754 +1  -4.61845127 +1  -1.75993800 +1
  H    -4.21482400 +1  -5.61612760 +1  -2.21068565 +1
  C    -4.03122809 +1  -4.44304229 +1  -0.39470351 +1
  H    -3.76976374 +1  -5.32298999 +1   0.20239004 +1
  C    -4.10955958 +1  -3.17384651 +1   0.17664904 +1
  C    -3.87714945 +1  -2.89913270 +1   1.61491001 +1
  N    -3.94267573 +1  -3.94794513 +1   2.49823300 +1
  H    -4.20216064 +1  -4.90000376 +1   2.15847258 +1
  C    -3.67709156 +1  -3.76858437 +1   3.81819384 +1
  H    -3.69900958 +1  -4.66940600 +1   4.46303472 +1
  C    -3.38713680 +1  -2.50198955 +1   4.32280179 +1
  H    -3.17838585 +1  -2.36419010 +1   5.39522391 +1
  C    -3.37691768 +1  -1.41083331 +1   3.45978361 +1
  H    -3.18961921 +1  -0.39573365 +1   3.83554619 +1
  C    -3.59847685 +1  -1.61949952 +1   2.09633575 +1
  H    -3.53706207 +1  -0.75541743 +1   1.42070544 +1
  N     2.25229060 +1  -4.71291599 +1  -6.64857230 +1
  H     2.19629321 +1  -5.07956957 +1  -5.67384342 +1
  C     2.66326063 +1  -5.53828530 +1  -7.64087830 +1
  H     2.94526196 +1  -6.57103157 +1  -7.35410024 +1
  C     2.72591517 +1  -5.09023154 +1  -8.95994182 +1
  H     3.09267819 +1  -5.75935754 +1  -9.74662590 +1
  C     2.31754166 +1  -3.79786763 +1  -9.26221752 +1
  H     2.33071833 +1  -3.43475451 +1 -10.29824871 +1
  C     1.88703337 +1  -2.95946204 +1  -8.22816323 +1
  H     1.55728304 +1  -1.94757335 +1  -8.48589128 +1
  C     1.88212298 +1  -3.41511664 +1  -6.91031720 +1
  C     1.50132654 +1  -2.57408734 +1  -5.75031382 +1
  N     1.53569124 +1  -1.20996433 +1  -5.90475067 +1
  H     1.87596752 +1  -0.79704926 +1  -6.80073694 +1
  C     1.12997137 +1  -0.38262932 +1  -4.90734223 +1
  H     1.13077697 +1   0.70442927 +1  -5.12357633 +1
  C     0.72669940 +1  -0.89422421 +1  -3.67461891 +1
  H     0.40072342 +1  -0.21667050 +1  -2.87121592 +1
  C     0.75179249 +1  -2.26952940 +1  -3.46690072 +1
  H     0.47846477 +1  -2.69742016 +1  -2.49273956 +1
  C     1.11899312 +1  -3.11096193 +1  -4.52109028 +1
  H     1.08568835 +1  -4.19699016 +1  -4.35690157 +1
 Tv     2.10638744 +1   8.58092519 +1  -3.49599025 +1
 Tv     9.63396643 +1  -3.17224076 +1   1.82410704 +1
 Tv    -0.79638407 +1   5.28700272 +1  12.67838949 +1