SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 20.044M)
                                                       Sat Feb 22 06:36:57 2020
                                                       No. of days remaining = 356

           Empirical Formula: C24 H48 N8 O4 Mn2 Cl12  =    98 atoms

 MERS=(2,1,1) PL GNORM=4 UHF MS=5
 bis(2-(Ammoniomethyl)pyridinium) hexachloromanganate(ii) dihydrate (LIDQUL)



     HERBERTS TEST WAS SATISFIED IN BFGS
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =       -626.19985 KCAL/MOL =   -2620.02019 KJ/MOL
          H.o.F. per unit cell    =       -313.09993 KCAL, for   2 unit cells
          TOTAL ENERGY            =      -9944.42725 EV
          ELECTRONIC ENERGY       =  -40245123.51338 EV
          CORE-CORE REPULSION     =   40235179.08613 EV

          VOLUME OF UNIT CELL     =        485.344 CUBIC ANGSTROMS

          DENSITY                 =          1.793 GRAMS/CC
                              A   =          7.277 ANGSTROMS
                              B   =         10.400 ANGSTROMS
                              C   =          7.495 ANGSTROMS
                            ALPHA =         83.864 DEGREES
                            BETA  =        112.391 DEGREES
                            GAMMA =         72.807 DEGREES


          VOLUME OF CLUSTER       =        970.68843 ANGSTROMS**3 =  584.562 CM**3/MOLE

          GRADIENT NORM           =         54.18858 = 5.47387 PER ATOM
          (SZ)                    =          5.000000
          (S**2)                  =         30.006316
          NO. OF ALPHA ELECTRONS  =        158
          NO. OF BETA  ELECTRONS  =        148
          IONIZATION POTENTIAL    =          7.963911 EV
          ALPHA SOMO LUMO (EV)    =         -7.964 -2.292
          BETA  SOMO LUMO (EV)    =        -10.488 -2.290
          MOLECULAR WEIGHT        =       1048.0064
           Pressure required to constrain translation vectors
           Tv(  99)  Pressure:   0.37 GPa
           Tv( 100)  Pressure:   0.01 GPa
           Tv( 101)  Pressure:   0.13 GPa
          SCF CALCULATIONS        =         21
          WALL-CLOCK TIME         = 11 MINUTES AND 33.230 SECONDS
          COMPUTATION TIME        = 17 MINUTES AND 19.403 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(2,1,1) PL GNORM=4 UHF MS=5
 bis(2-(Ammoniomethyl)pyridinium) hexachloromanganate(ii) dihydrate (LIDQUL)

 Mn     0.43224319 +1  -0.08461174 +1  -0.07269939 +1
 Cl     1.07994473 +1  -2.25801623 +1   0.63532815 +1
 Cl    -1.69051236 +1  -0.41951995 +1   0.96256154 +1
 Cl    -0.38973093 +1  -1.07576606 +1  -2.13235163 +1
 Cl    -0.20884220 +1   2.08310510 +1  -0.79946572 +1
 Cl     2.55179064 +1   0.24230875 +1  -1.14149130 +1
 Cl     1.31800562 +1   0.85785827 +1   1.97941901 +1
  N    -4.52866856 +1  -4.76998618 +1  -0.21945519 +1
  N    -1.89757327 +1  -3.48833202 +1   1.04072515 +1
  C    -4.02656341 +1  -3.49287515 +1  -0.18936043 +1
  C    -4.87669205 +1  -2.41288776 +1  -0.04930834 +1
  C    -6.25999414 +1  -2.61602429 +1   0.02040330 +1
  C    -6.75785093 +1  -3.91776364 +1  -0.03589968 +1
  C    -5.87787266 +1  -4.98386491 +1  -0.15003700 +1
  C    -2.54244614 +1  -3.31283782 +1  -0.30948165 +1
  H    -3.88077239 +1  -5.57914857 +1  -0.30636517 +1
  H    -1.84831969 +1  -4.49578351 +1   1.29593107 +1
  H    -2.43507988 +1  -2.97492149 +1   1.77128709 +1
  H    -0.92609031 +1  -3.09880219 +1   1.04201397 +1
  H    -4.47290570 +1  -1.38769755 +1   0.01679571 +1
  H    -6.93807631 +1  -1.75933442 +1   0.11374210 +1
  H    -7.83689493 +1  -4.10026786 +1   0.03608097 +1
  H    -6.21785737 +1  -6.03450510 +1  -0.19144161 +1
  H    -2.30971984 +1  -2.28374438 +1  -0.71616615 +1
  H    -2.08423213 +1  -4.02637399 +1  -1.04244503 +1
  N     2.53042531 +1  -2.78249288 +1  -2.09995739 +1
  N    -0.16059305 +1  -4.07422119 +1  -3.36979627 +1
  C     2.02522706 +1  -4.04603931 +1  -2.20278282 +1
  C     2.88573795 +1  -5.12858279 +1  -2.38816077 +1
  C     4.26230999 +1  -4.92430661 +1  -2.40296414 +1
  C     4.76398452 +1  -3.63192204 +1  -2.23977447 +1
  C     3.87822569 +1  -2.56885055 +1  -2.10030727 +1
  C     0.54734881 +1  -4.26382088 +1  -2.05517803 +1
  H     1.88023769 +1  -1.97027172 +1  -1.99728613 +1
  H    -0.21108061 +1  -3.06422207 +1  -3.61888543 +1
  H     0.33128547 +1  -4.58661863 +1  -4.13116185 +1
  H    -1.13753428 +1  -4.45122508 +1  -3.32064283 +1
  H     2.47294421 +1  -6.14094706 +1  -2.51681943 +1
  H     4.94275705 +1  -5.77941792 +1  -2.52761238 +1
  H     5.84605280 +1  -3.45399396 +1  -2.22331457 +1
  H     4.22720485 +1  -1.52667413 +1  -1.96818559 +1
  H     0.34838562 +1  -5.30533600 +1  -1.66979720 +1
  H     0.10378352 +1  -3.57789271 +1  -1.28447492 +1
  O    -5.86696889 +1   0.36985113 +1   0.04347745 +1
  H    -6.65353141 +1   0.57279587 +1   0.55971859 +1
  H    -6.19591452 +1   0.34139099 +1  -0.86648788 +1
  O    -3.61209387 +1  -0.14214545 +1  -2.03454530 +1
  H    -2.66972681 +1  -0.31033437 +1  -2.15327599 +1
  H    -3.70993397 +1   0.02197677 +1  -1.08907068 +1
 Mn     3.52690369 +1   4.47122292 +1  -4.87469167 +1
 Cl     4.11506002 +1   2.28206902 +1  -4.16412175 +1
 Cl     1.39350136 +1   4.16067581 +1  -3.86646112 +1
 Cl     2.72348127 +1   3.49722956 +1  -6.94423761 +1
 Cl     2.96765498 +1   6.66722903 +1  -5.57594461 +1
 Cl     5.65918262 +1   4.78169151 +1  -5.93706115 +1
 Cl     4.43799496 +1   5.39878421 +1  -2.82548650 +1
  N    -1.48635294 +1  -0.27023537 +1  -4.96320703 +1
  N     1.15480172 +1   1.05770746 +1  -3.70034224 +1
  C    -0.97279325 +1   0.99491396 +1  -4.95865956 +1
  C    -1.82554982 +1   2.09637092 +1  -4.89915355 +1
  C    -3.20479523 +1   1.89767639 +1  -4.91299178 +1
  C    -3.71424873 +1   0.60607145 +1  -4.96993076 +1
  C    -2.82737783 +1  -0.47594074 +1  -4.97952001 +1
  C     0.51467778 +1   1.19338677 +1  -5.05605938 +1
  H    -0.83977682 +1  -1.08974594 +1  -4.97777225 +1
  H     1.23710182 +1   0.05536539 +1  -3.43064945 +1
  H     0.59595609 +1   1.55851781 +1  -2.97704234 +1
  H     2.11320808 +1   1.48024969 +1  -3.70007258 +1
  H    -1.41170848 +1   3.11465908 +1  -4.83792104 +1
  H    -3.88106024 +1   2.76728071 +1  -4.88186031 +1
  H    -4.79534874 +1   0.43107718 +1  -4.99449829 +1
  H    -3.18420699 +1  -1.52217223 +1  -5.01066572 +1
  H     0.74225991 +1   2.21393241 +1  -5.48070465 +1
  H     0.98390333 +1   0.46576090 +1  -5.76825023 +1
  N     5.58983428 +1   1.75242206 +1  -6.89852717 +1
  N     2.89636338 +1   0.48291342 +1  -8.18141649 +1
  C     5.07887450 +1   0.48448865 +1  -7.03294439 +1
  C     5.92356899 +1  -0.58296089 +1  -7.28253921 +1
  C     7.30736418 +1  -0.38107885 +1  -7.33395654 +1
  C     7.81317202 +1   0.90765123 +1  -7.14886828 +1
  C     6.94048677 +1   1.96226475 +1  -6.93939921 +1
  C     3.60170396 +1   0.29145204 +1  -6.86538876 +1
  H     4.94250552 +1   2.55751646 +1  -6.74991107 +1
  H     2.89413728 +1   1.48465036 +1  -8.45530801 +1
  H     3.36211076 +1  -0.07434302 +1  -8.92926432 +1
  H     1.90440107 +1   0.14862744 +1  -8.11829948 +1
  H     5.51066984 +1  -1.59435429 +1  -7.44117947 +1
  H     7.98306052 +1  -1.22942391 +1  -7.50293318 +1
  H     8.89660276 +1   1.08227848 +1  -7.16892377 +1
  H     7.29190520 +1   3.00047793 +1  -6.78356288 +1
  H     3.39282981 +1  -0.74423837 +1  -6.46131226 +1
  H     3.16649858 +1   0.98930195 +1  -6.09811708 +1
  O    -2.72943725 +1   4.88326612 +1  -4.94997995 +1
  H    -3.47564005 +1   5.14583261 +1  -4.40378717 +1
  H    -3.11703278 +1   4.79385897 +1  -5.83477311 +1
  O    -0.50643312 +1   4.21907224 +1  -7.04825610 +1
  H     0.43372348 +1   4.00384348 +1  -7.08831194 +1
  H    -0.66069476 +1   4.45183732 +1  -6.12387342 +1
 Tv     6.21514145 +1   9.07796613 +1  -9.52900658 +1
 Tv    10.26870757 +1  -0.43137708 +1   1.59113008 +1
 Tv    -0.14657044 +1   2.81332295 +1   6.94543244 +1