SUMMARY OF  PM7 CALCULATION, Site No: 31033

                                                       MOPAC2016 (Version: 20.015M)
                                                       Fri Mar  6 12:53:16 2020
                                                       No. of days remaining = 315

           Empirical Formula: C40 H40 N8 Co4 Br16  =   108 atoms

 MERS=(1,1,1) GNORM=4 UHF MS=6
 2,2'-Bipyridinedi-ium tetrabromo-cobalt(ii) (BPYRBC11)



     HERBERTS TEST WAS SATISFIED IN BFGS
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =       -232.41790 KCAL/MOL =    -972.43650 KJ/MOL
          H.o.F. per unit cell    =        -58.10448 KCAL, for   4 unit cells
          TOTAL ENERGY            =     -12125.62325 EV
          ELECTRONIC ENERGY       =  -35084296.61715 EV
          CORE-CORE REPULSION     =   35072170.99390 EV

          VOLUME OF UNIT CELL     =       1334.350 CUBIC ANGSTROMS

          DENSITY                 =          2.672 GRAMS/CC
                              A   =          9.501 ANGSTROMS
                              B   =         10.304 ANGSTROMS
                              C   =         13.760 ANGSTROMS
                            ALPHA =         90.545 DEGREES
                            BETA  =         90.275 DEGREES
                            GAMMA =         97.809 DEGREES


          GRADIENT NORM           =          3.41239 = 0.32836 PER ATOM
          (SZ)                    =          6.000000
          (S**2)                  =         42.007105
          NO. OF ALPHA ELECTRONS  =        200
          NO. OF BETA  ELECTRONS  =        188
          IONIZATION POTENTIAL    =          6.959279 EV
          ALPHA SOMO LUMO (EV)    =         -6.959 -3.126
          BETA  SOMO LUMO (EV)    =         -8.355 -3.123
          MOLECULAR WEIGHT        =       2147.0064
           Pressure required to constrain translation vectors
           Tv( 109)  Pressure:   0.01 GPa
           Tv( 110)  Pressure:   0.02 GPa
           Tv( 111)  Pressure:   0.01 GPa
          SCF CALCULATIONS        =        132
          WALL-CLOCK TIME         = 46 MINUTES AND 35.258 SECONDS
          COMPUTATION TIME        =  1 HOUR 25 MINUTES AND  2.050 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1) GNORM=4 UHF MS=6
 2,2'-Bipyridinedi-ium tetrabromo-cobalt(ii) (BPYRBC11)

 Co    -0.60251678 +1   0.47444570 +1  -0.32392607 +1
 Br    -3.06053436 +1   1.15802666 +1  -1.23456927 +1
 Br    -4.67485130 +1   4.13642267 +1  -2.14384906 +1
 Br    -5.89738622 +1   0.84766981 +1  -3.82058521 +1
 Br    -6.29948540 +1   0.39809553 +1  -0.00348045 +1
 Co    -5.38633192 +1   1.86378891 +1  -1.70081398 +1
 Co    -6.47431945 +1  -5.03007971 +1  -6.32126272 +1
 Br    -8.79522925 +1  -4.24093833 +1  -6.70731895 +1
 Br    -7.25447236 +1  -6.99164396 +1  -5.13023600 +1
 Br    -5.68881630 +1  -5.81691924 +1  -8.45784151 +1
 Br    -5.64916837 +1  -2.76456810 +1  -6.09302112 +1
 Co    -1.67550870 +1  -6.40499403 +1  -4.95570375 +1
 Br    -4.01000045 +1  -5.72503413 +1  -5.41176393 +1
 Br    -2.38088408 +1  -8.68708869 +1  -4.54634988 +1
 Br    -1.15644038 +1  -5.40693624 +1  -2.83061210 +1
 Br    -0.79484539 +1  -4.90528377 +1  -6.64018014 +1
 Br     1.72614026 +1  -0.29294278 +1   0.03040796 +1
 Br     0.15607179 +1   2.42263825 +1  -1.55295389 +1
 Br    -1.38867377 +1   1.28026384 +1   1.80358717 +1
 Br    -1.40497030 +1  -1.79996290 +1  -0.53848551 +1
  N    -2.67705743 +1  -2.40531930 +1  -6.03473546 +1
  H    -2.67540039 +1  -3.36392582 +1  -6.44615894 +1
  C    -2.44223114 +1  -2.25655296 +1  -4.70940177 +1
  H    -2.23231265 +1  -3.17612047 +1  -4.12795853 +1
  C    -2.47360926 +1  -0.99294298 +1  -4.11926764 +1
  H    -2.26538832 +1  -0.88822660 +1  -3.04743148 +1
  C    -2.78127750 +1   0.11598765 +1  -4.89639427 +1
  H    -2.83992569 +1   1.11428120 +1  -4.44440759 +1
  C    -3.02358888 +1  -0.05311212 +1  -6.26462629 +1
  H    -3.26466277 +1   0.83163248 +1  -6.86409552 +1
  C    -2.95898601 +1  -1.32309460 +1  -6.83595684 +1
  C    -3.18072264 +1  -1.59675446 +1  -8.27614093 +1
  N    -3.07943464 +1  -0.55250742 +1  -9.16100252 +1
  H    -2.81516444 +1   0.39811074 +1  -8.81835261 +1
  C    -3.32025272 +1  -0.73138829 +1 -10.48538561 +1
  H    -3.26462111 +1   0.16657407 +1 -11.13256633 +1
  C    -3.62799205 +1  -1.99298105 +1 -10.99174168 +1
  H    -3.82162762 +1  -2.12967454 +1 -12.06682065 +1
  C    -3.67712650 +1  -3.08057232 +1 -10.12523283 +1
  H    -3.87760024 +1  -4.09289162 +1 -10.50105219 +1
  C    -3.47725537 +1  -2.87190355 +1  -8.75839656 +1
  H    -3.56731905 +1  -3.73331047 +1  -8.08258996 +1
  N     0.32632244 +1  -3.05872995 +1   1.82488921 +1
  H     0.39265367 +1  -2.70268985 +1   0.84678664 +1
  C    -0.06112785 +1  -2.21332960 +1   2.80977052 +1
  H    -0.31101400 +1  -1.17518298 +1   2.51260462 +1
  C    -0.13526587 +1  -2.64803530 +1   4.13263325 +1
  H    -0.47499930 +1  -1.95691972 +1   4.91314362 +1
  C     0.23037116 +1  -3.95119838 +1   4.44478724 +1
  H     0.20411089 +1  -4.30555962 +1   5.48393797 +1
  C     0.63747913 +1  -4.81120934 +1   3.41868358 +1
  H     0.92778284 +1  -5.83372746 +1   3.68174972 +1
  C     0.66767923 +1  -4.36302253 +1   2.09864614 +1
  C     1.04341484 +1  -5.21275893 +1   0.94356087 +1
  N     0.95975150 +1  -6.57571365 +1   1.08421695 +1
  H     0.60585991 +1  -6.98754638 +1   1.97629539 +1
  C     1.33066204 +1  -7.40638388 +1   0.07642222 +1
  H     1.27935728 +1  -8.49546249 +1   0.27719806 +1
  C     1.75960681 +1  -6.89748402 +1  -1.14894391 +1
  H     2.05460396 +1  -7.57790384 +1  -1.96098685 +1
  C     1.79819486 +1  -5.51975276 +1  -1.33784183 +1
  H     2.09360334 +1  -5.09136242 +1  -2.30542036 +1
  C     1.46045217 +1  -4.67736952 +1  -0.27514386 +1
  H     1.53874468 +1  -3.59228542 +1  -0.42631560 +1
  N    -4.41046608 +1  -2.09690417 +1  -0.62340851 +1
  H    -4.42420198 +1  -1.13738569 +1  -0.21448027 +1
  C    -4.66195587 +1  -2.25199458 +1  -1.94517581 +1
  H    -4.89414006 +1  -1.33728774 +1  -2.52559484 +1
  C    -4.62124183 +1  -3.51587703 +1  -2.53389761 +1
  H    -4.84681871 +1  -3.62835708 +1  -3.60090022 +1
  C    -4.28547474 +1  -4.61850262 +1  -1.76001988 +1
  H    -4.21481327 +1  -5.61609628 +1  -2.21063363 +1
  C    -4.03133845 +1  -4.44301488 +1  -0.39465395 +1
  H    -3.76970438 +1  -5.32300278 +1   0.20243110 +1
  C    -4.10962287 +1  -3.17375972 +1   0.17662202 +1
  C    -3.87713196 +1  -2.89913663 +1   1.61496470 +1
  N    -3.94250952 +1  -3.94790879 +1   2.49828751 +1
  H    -4.20214375 +1  -4.89999567 +1   2.15846642 +1
  C    -3.67698789 +1  -3.76850566 +1   3.81822650 +1
  H    -3.69900553 +1  -4.66937932 +1   4.46304217 +1
  C    -3.38713708 +1  -2.50208438 +1   4.32271517 +1
  H    -3.17840368 +1  -2.36420977 +1   5.39526950 +1
  C    -3.37693309 +1  -1.41089169 +1   3.45972752 +1
  H    -3.18961174 +1  -0.39571099 +1   3.83555735 +1
  C    -3.59842627 +1  -1.61953280 +1   2.09643834 +1
  H    -3.53707886 +1  -0.75539199 +1   1.42071162 +1
  N     2.25233032 +1  -4.71294924 +1  -6.64856205 +1
  H     2.19631352 +1  -5.07961294 +1  -5.67388646 +1
  C     2.66317629 +1  -5.53828193 +1  -7.64096005 +1
  H     2.94530943 +1  -6.57099921 +1  -7.35411823 +1
  C     2.72590960 +1  -5.09025631 +1  -8.95988864 +1
  H     3.09270777 +1  -5.75932805 +1  -9.74659977 +1
  C     2.31749306 +1  -3.79782442 +1  -9.26222459 +1
  H     2.33066940 +1  -3.43476298 +1 -10.29822993 +1
  C     1.88706656 +1  -2.95956580 +1  -8.22819312 +1
  H     1.55718580 +1  -1.94754411 +1  -8.48593283 +1
  C     1.88209132 +1  -3.41520109 +1  -6.91024648 +1
  C     1.50127029 +1  -2.57409708 +1  -5.75029124 +1
  N     1.53559268 +1  -1.20997955 +1  -5.90475872 +1
  H     1.87591687 +1  -0.79708921 +1  -6.80074266 +1
  C     1.12989551 +1  -0.38263557 +1  -4.90732091 +1
  H     1.13072035 +1   0.70442347 +1  -5.12357457 +1
  C     0.72668113 +1  -0.89425208 +1  -3.67469396 +1
  H     0.40070888 +1  -0.21659890 +1  -2.87120443 +1
  C     0.75178659 +1  -2.26949651 +1  -3.46694213 +1
  H     0.47843654 +1  -2.69738806 +1  -2.49275814 +1
  C     1.11893036 +1  -3.11087438 +1  -4.52110738 +1
  H     1.08564833 +1  -4.19701775 +1  -4.35686279 +1
 Tv     2.10616225 +1   8.57956751 +1  -3.49510437 +1
 Tv     9.63217368 +1  -3.17239081 +1   1.82240549 +1
 Tv    -0.79737672 +1   5.28735129 +1  12.67812463 +1