SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.055M)
                                                       Thu Feb 25 11:37:24 2021
                                                       No. of days remaining = 364

           Empirical Formula: C10 H12 N2 Re Cl6  =    31 atoms

 MERS=(1,1,1) UHF MS=1.5  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 bis(Pyridinium) hexachloro-rhenium(iv) (GUVVIC01)



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

          HEAT OF FORMATION       =       -107.42222 KCAL/MOL =    -449.45457 KJ/MOL
          H.o.F. per unit cell    =       -107.42222 KCAL, for 1 unit cells, unit cell = C10 H12 N2 ReCl6
          TOTAL ENERGY            =      -3591.63154 EV
          ELECTRONIC ENERGY       =   -9873176.85435 EV
          CORE-CORE REPULSION     =    9869585.22280 EV

          VOLUME OF UNIT CELL     =        363.890 CUBIC ANGSTROMS

          DENSITY                 =          2.552 GRAMS/CC
                              A   =          7.570 ANGSTROMS
                              B   =          7.141 ANGSTROMS
                              C   =          7.399 ANGSTROMS
                            ALPHA =         94.307 DEGREES
                            BETA  =         92.156 DEGREES
                            GAMMA =         65.822 DEGREES


          GRADIENT NORM           =          7.10512 = 1.27612 PER ATOM
          (SZ)                    =          1.500000
          (S**2)                  =          3.765804
          NO. OF ALPHA ELECTRONS  =         57
          NO. OF BETA  ELECTRONS  =         54
          IONIZATION POTENTIAL    =          9.110189 EV
          ALPHA SOMO LUMO (EV)    =         -9.110 -2.585
          BETA  SOMO LUMO (EV)    =        -10.919 -1.521
          MOLECULAR WEIGHT        =        559.1432
           Pressure required to constrain translation vectors
           Tv(  32)  Pressure:  -0.24 GPa
           Tv(  33)  Pressure:  -0.17 GPa
           Tv(  34)  Pressure:   0.67 GPa
          SCF CALCULATIONS        =         27
          WALL-CLOCK TIME         =  5 MINUTES AND 58.309 SECONDS
          COMPUTATION TIME        =  5 MINUTES AND 49.009 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1) UHF MS=1.5  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 bis(Pyridinium) hexachloro-rhenium(iv) (GUVVIC01)

 Re    -0.12870614 +1   0.08641545 +1  -0.05850799 +1
 Cl     1.98024543 +1   0.04013258 +1   0.89528918 +1
 Cl    -0.31289571 +1   2.28908620 +1   0.61258681 +1
 Cl    -1.00624753 +1  -0.72394294 +1   2.03823711 +1
 Cl    -2.24301709 +1   0.16656434 +1  -1.00044390 +1
 Cl     0.04679401 +1  -2.10798836 +1  -0.74811653 +1
 Cl     0.75933196 +1   0.90087793 +1  -2.15021006 +1
  N    -5.56448486 +1   1.04938769 +1  -8.02967549 +1
  H    -6.43794120 +1   0.55856986 +1  -8.30194625 +1
  C    -5.61884634 +1   2.36352425 +1  -7.67268372 +1
  H    -6.60232351 +1   2.86262131 +1  -7.73289398 +1
  C    -4.46460382 +1   3.02780253 +1  -7.25941247 +1
  H    -4.52797023 +1   4.06915010 +1  -6.91572727 +1
  C    -3.23973203 +1   2.36699878 +1  -7.29721761 +1
  H    -2.31269000 +1   2.88054087 +1  -7.01476122 +1
  C    -3.20020604 +1   1.03671355 +1  -7.71869997 +1
  H    -2.24349924 +1   0.51415497 +1  -7.79519746 +1
  C    -4.37847937 +1   0.37799078 +1  -8.04970580 +1
  H    -4.38747067 +1  -0.69110329 +1  -8.33754111 +1
  N    -1.89044314 +1   1.55049671 +1  -3.75976877 +1
  H    -1.01768991 +1   2.04174815 +1  -3.48659986 +1
  C    -1.83269619 +1   0.24482084 +1  -4.14286143 +1
  H    -0.84586713 +1  -0.25085709 +1  -4.10823433 +1
  C    -2.98936288 +1  -0.41863197 +1  -4.55315208 +1
  H    -2.92224963 +1  -1.45203934 +1  -4.91858379 +1
  C    -4.21856249 +1   0.23188967 +1  -4.48238035 +1
  H    -5.14508588 +1  -0.27993304 +1  -4.76711849 +1
  C    -4.26121966 +1   1.55384366 +1  -4.03466966 +1
  H    -5.22012450 +1   2.07048655 +1  -3.93621347 +1
  C    -3.08142220 +1   2.21141232 +1  -3.70603685 +1
  H    -3.07582474 +1   3.27258890 +1  -3.39137388 +1
 Tv    -0.15511471 +1   2.36938058 +1   7.18832651 +1
 Tv    -0.00147440 +1  -5.27144449 +1   4.81785861 +1
 Tv     7.37758560 +1   0.48276214 +1  -0.29314079 +1