SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.053M)
                                                       Tue Feb 23 17:31:09 2021
                                                       No. of days remaining = 364

           Empirical Formula: C8 H32 N4 Re2 Br12  =    58 atoms

 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Dimethylammonium hexabromo-rhenium (COJYAB)



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

          HEAT OF FORMATION       =        -76.39675 KCAL/MOL =    -319.64400 KJ/MOL
          H.o.F. per unit cell    =        -38.19837 KCAL, for 2 unit cells, unit cell = C4 H16 N2 Re1 Br6
          TOTAL ENERGY            =      -5279.07846 EV
          ELECTRONIC ENERGY       =  -12378419.91281 EV
          CORE-CORE REPULSION     =   12373140.83435 EV

          VOLUME OF UNIT CELL     =        796.144 CUBIC ANGSTROMS

          DENSITY                 =          3.161 GRAMS/CC
                              A   =         14.570 ANGSTROMS
                              B   =          7.132 ANGSTROMS
                              C   =          7.677 ANGSTROMS
                            ALPHA =         92.105 DEGREES
                            BETA  =         88.943 DEGREES
                            GAMMA =         87.139 DEGREES


          GRADIENT NORM           =          4.54917 = 0.59734 PER ATOM
          NO. OF FILLED LEVELS    =         91
          IONIZATION POTENTIAL    =          6.665069 EV
          HOMO LUMO ENERGIES (EV) =         -6.665 -4.720
          MOLECULAR WEIGHT        =       1515.6296
           Pressure required to constrain translation vectors
           Tv(  59)  Pressure:   0.21 GPa
           Tv(  60)  Pressure:   0.03 GPa
           Tv(  61)  Pressure:  -0.05 GPa
          SCF CALCULATIONS        =         16
          WALL-CLOCK TIME         =  4 MINUTES AND 41.430 SECONDS
          COMPUTATION TIME        =  4 MINUTES AND 39.475 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Dimethylammonium hexabromo-rhenium (COJYAB)

 Re    -0.47338220 +1  -0.15672687 +1  -0.55476703 +1
 Br     0.69268565 +1  -2.33717264 +1  -0.24697526 +1
 Br     0.07869637 +1   2.23284102 +1  -0.33406128 +1
 Br     1.20633995 +1   0.04501152 +1  -2.43189216 +1
 Br    -2.76698413 +1   0.67856847 +1  -0.11616461 +1
 Br    -0.28746951 +1  -0.17122240 +1   1.93623050 +1
 Br    -1.80604313 +1  -1.46555847 +1  -2.23325637 +1
 Re    -1.59634802 +1  -7.95235957 +1   3.51503124 +1
 Br    -3.52075506 +1  -9.57393508 +1   3.99268761 +1
 Br    -3.26872316 +1  -7.32988395 +1   1.67278774 +1
 Br    -3.23243757 +1  -6.23300214 +1   4.72891927 +1
 Br    -0.15080150 +1  -6.55674900 +1   1.85423218 +1
 Br    -0.93062774 +1  -9.76290726 +1   1.89811607 +1
 Br    -0.15899869 +1  -6.98037142 +1   5.17978937 +1
  N     3.42864657 +1  -3.43052977 +1   3.12110795 +1
  C     2.88826600 +1  -2.02970692 +1   3.11460546 +1
  C     2.31830418 +1  -4.40599338 +1   2.87185662 +1
  H     4.16498791 +1  -3.53297038 +1   2.38050006 +1
  H     3.88365549 +1  -3.64073979 +1   4.04102238 +1
  N    -1.85833683 +1   2.87313962 +1   2.58310167 +1
  C    -2.98137074 +1   3.62956221 +1   1.93619357 +1
  C    -2.00437792 +1   2.89625346 +1   4.07837783 +1
  H    -1.85859773 +1   1.88785571 +1   2.25702945 +1
  H    -0.94584306 +1   3.30193277 +1   2.31012461 +1
  N     2.48526385 +1  -8.77765993 +1   1.96295388 +1
  C     2.49065068 +1 -10.24217669 +1   2.29523985 +1
  C     3.03281303 +1  -7.99380384 +1   3.11835332 +1
  H     3.07242999 +1  -8.60230662 +1   1.11770103 +1
  H     1.51351767 +1  -8.45705360 +1   1.72639569 +1
  N    -2.24955469 +1  -2.84128472 +1   2.30772205 +1
  C    -1.48741884 +1  -3.42960505 +1   3.46155007 +1
  C    -3.40551755 +1  -3.72118276 +1   1.92481095 +1
  H    -2.58908263 +1  -1.89220069 +1   2.55988396 +1
  H    -1.61280807 +1  -2.74804543 +1   1.48952890 +1
  H     2.52973549 +1  -1.74655791 +1   2.11328558 +1
  H     3.67238910 +1  -1.31218641 +1   3.41460162 +1
  H     2.05552961 +1  -1.92565691 +1   3.83343921 +1
  H     1.71014560 +1  -4.11736163 +1   2.00005694 +1
  H     2.74184329 +1  -5.40923349 +1   2.66227191 +1
  H     1.65571394 +1  -4.49465291 +1   3.75512272 +1
  H    -3.00800598 +1   4.67730492 +1   2.29773291 +1
  H    -2.84321677 +1   3.66776457 +1   0.84025813 +1
  H    -3.96004646 +1   3.17031373 +1   2.15104084 +1
  H    -2.10971015 +1   3.93103164 +1   4.45353341 +1
  H    -1.12785769 +1   2.43375949 +1   4.56044722 +1
  H    -2.89784155 +1   2.33228563 +1   4.40184965 +1
  H     2.03465106 +1 -10.83400368 +1   1.48063408 +1
  H     3.51703831 +1 -10.60828730 +1   2.44860177 +1
  H     1.90089815 +1 -10.43763698 +1   3.20610477 +1
  H     2.99438180 +1  -6.90521964 +1   2.89119750 +1
  H     4.08550790 +1  -8.25304630 +1   3.31408173 +1
  H     2.44609081 +1  -8.16316042 +1   4.03656313 +1
  H    -0.53233074 +1  -2.89742398 +1   3.59910816 +1
  H    -1.25627261 +1  -4.50342489 +1   3.29082939 +1
  H    -2.07497896 +1  -3.38518109 +1   4.39486505 +1
  H    -4.12536780 +1  -3.17421261 +1   1.29973040 +1
  H    -3.04337505 +1  -4.61369426 +1   1.37421907 +1
  H    -3.94129986 +1  -4.10011732 +1   2.81802268 +1
 Tv    -4.63530687 +1  12.49119359 +1  -5.89720806 +1
 Tv     3.78450066 +1   3.97147910 +1   4.55792909 +1
 Tv     5.73525889 +1  -0.11547882 +1  -5.10264599 +1