SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.053M)
                                                       Tue Feb 23 02:07:33 2021
                                                       No. of days remaining = 364

           Empirical Formula: C2 H16 N8 Cu Br6  =    33 atoms

 MERS=(1,1,1) MS=0.5 UHF  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Aminoguanidinium hexa-bromo-copper(ii) (TIVJEN)



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

          HEAT OF FORMATION       =       -145.17579 KCAL/MOL =    -607.41548 KJ/MOL
          H.o.F. per unit cell    =       -145.17579 KCAL, for 1 unit cells, unit cell = C2 H16 N8 CuBr6
          TOTAL ENERGY            =      -3968.07103 EV
          ELECTRONIC ENERGY       =  -10938665.79109 EV
          CORE-CORE REPULSION     =   10934697.72006 EV

          VOLUME OF UNIT CELL     =        399.811 CUBIC ANGSTROMS

          DENSITY                 =          2.887 GRAMS/CC
                              A   =          8.064 ANGSTROMS
                              B   =          7.689 ANGSTROMS
                              C   =          7.841 ANGSTROMS
                            ALPHA =         84.669 DEGREES
                            BETA  =         88.581 DEGREES
                            GAMMA =        123.949 DEGREES


          GRADIENT NORM           =          4.38114 = 0.76266 PER ATOM
          (SZ)                    =          0.500000
          (S**2)                  =          0.752995
          NO. OF ALPHA ELECTRONS  =         59
          NO. OF BETA  ELECTRONS  =         58
          IONIZATION POTENTIAL    =         10.892169 EV
          ALPHA SOMO LUMO (EV)    =        -10.892 -2.090
          BETA  SOMO LUMO (EV)    =        -10.893 -2.537
          MOLECULAR WEIGHT        =        695.1720
           Pressure required to constrain translation vectors
           Tv(  34)  Pressure:   0.05 GPa
           Tv(  35)  Pressure:  -0.07 GPa
           Tv(  36)  Pressure:  -0.08 GPa
          SCF CALCULATIONS        =         13
          WALL-CLOCK TIME         =  2 MINUTES AND 29.268 SECONDS
          COMPUTATION TIME        =  2 MINUTES AND 28.230 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1) MS=0.5 UHF  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Aminoguanidinium hexa-bromo-copper(ii) (TIVJEN)

 Cu    -0.13177631 +1  -0.27158950 +1   0.10768576 +1
 Br     1.20814434 +1  -2.09308611 +1   1.40707998 +1
 Br    -1.23630207 +1   0.62142597 +1   2.29919814 +1
 Br     1.73156315 +1   1.50537413 +1   0.48325891 +1
 Br    -1.47988236 +1   1.55379516 +1  -1.18215989 +1
 Br     0.98136620 +1  -1.18859052 +1  -2.07592205 +1
 Br    -1.99364932 +1  -2.04809710 +1  -0.28522724 +1
  N    -3.60797598 +1   0.99703458 +1   5.15804903 +1
  N    -3.07467914 +1  -0.91795713 +1   6.41145936 +1
  C    -3.98263028 +1  -0.11391311 +1   5.81994969 +1
  N    -5.30735868 +1  -0.64876835 +1   5.80178363 +1
  N    -6.38257569 +1   0.16554999 +1   5.29077889 +1
  H    -4.22435865 +1   1.55434083 +1   4.58710189 +1
  H    -2.62704537 +1   1.27159983 +1   5.10842175 +1
  H    -3.32606508 +1  -1.62997470 +1   7.09156830 +1
  H    -2.07793950 +1  -0.77094517 +1   6.28075255 +1
  H    -5.58921233 +1  -1.08470051 +1   6.71600840 +1
  H    -7.25648531 +1  -0.42222444 +1   5.37597398 +1
  H    -6.20412572 +1   0.35509544 +1   4.27686498 +1
  H    -6.52814182 +1   1.05800559 +1   5.82711332 +1
  N    -2.92364680 +1  -3.91459700 +1   4.27351037 +1
  N    -3.46592273 +1  -1.99630134 +1   3.03394920 +1
  C    -2.55377410 +1  -2.80123908 +1   3.61628212 +1
  N    -1.22808565 +1  -2.26820239 +1   3.61967697 +1
  N    -0.15442375 +1  -3.06040117 +1   4.17001636 +1
  H    -2.29002985 +1  -4.49779692 +1   4.80190156 +1
  H    -3.90315245 +1  -4.18358284 +1   4.34666485 +1
  H    -3.21358941 +1  -1.27347760 +1   2.36495427 +1
  H    -4.46196237 +1  -2.14248611 +1   3.16809583 +1
  H    -0.94526529 +1  -1.87697980 +1   2.68390956 +1
  H     0.69990600 +1  -2.43939246 +1   4.11966766 +1
  H    -0.36442025 +1  -3.26294043 +1   5.17522228 +1
  H     0.04339448 +1  -3.93820364 +1   3.62995580 +1
 Tv    -1.31768439 +1   0.83607984 +1  -7.91137429 +1
 Tv     0.42586757 +1   5.88653305 +1   4.92758322 +1
 Tv     7.58660241 +1   1.49391731 +1  -1.30364355 +1