SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.055M)
                                                       Thu Feb 25 11:13:40 2021
                                                       No. of days remaining = 364

           Empirical Formula: C8 H24 N2 O4 Mo2 Br6  =    46 atoms

 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 bis(Morpholinium) diaqua-hexabromo-di-molybdenum(ii) (BELWEU)



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

          HEAT OF FORMATION       =       -728.64064 KCAL/MOL =   -3048.63245 KJ/MOL
          H.o.F. per unit cell    =       -364.32032 KCAL, for 2 unit cells, unit cell = C4 H12 N1 O2 Mo1 Br3
          TOTAL ENERGY            =      -4621.79282 EV
          ELECTRONIC ENERGY       =  -11144869.34521 EV
          CORE-CORE REPULSION     =   11140247.55239 EV

          VOLUME OF UNIT CELL     =        551.110 CUBIC ANGSTROMS

          DENSITY                 =          2.662 GRAMS/CC
                              A   =         12.470 ANGSTROMS
                              B   =         12.163 ANGSTROMS
                              C   =          4.433 ANGSTROMS
                            ALPHA =         87.292 DEGREES
                            BETA  =        111.145 DEGREES
                            GAMMA =        117.384 DEGREES


          GRADIENT NORM           =         37.11885 = 5.47288 PER ATOM
          NO. OF FILLED LEVELS    =         72
          IONIZATION POTENTIAL    =          8.799512 EV
          HOMO LUMO ENERGIES (EV) =         -8.800 -1.901
          MOLECULAR WEIGHT        =        883.5926
           Pressure required to constrain translation vectors
           Tv(  47)  Pressure:   0.90 GPa
           Tv(  48)  Pressure:   0.77 GPa
           Tv(  49)  Pressure:  -0.48 GPa
          SCF CALCULATIONS        =         21
          WALL-CLOCK TIME         =  4 MINUTES AND 10.316 SECONDS
          COMPUTATION TIME        =  4 MINUTES AND  2.692 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 bis(Morpholinium) diaqua-hexabromo-di-molybdenum(ii) (BELWEU)

 Mo    -0.55109681 +1  -1.28900885 +1  -0.42889256 +1
 Br     5.35297582 +1   0.15636741 +1  -0.34461505 +1
 Br     0.86751210 +1   0.75323892 +1   0.22164340 +1
 Br    -2.70477406 +1  -0.01304162 +1  -0.77255580 +1
  O     1.96267863 +1  -3.66375300 +1  -0.32728624 +1
 Mo    -1.07819999 +1  -1.60428422 +1   1.70840920 +1
 Br    -3.44757969 +1  -2.78030220 +1   1.00490088 +1
 Br    -0.72574513 +1  -4.29162244 +1   1.43889281 +1
 Br     1.44598671 +1  -1.92418144 +1   2.22415767 +1
  O    -1.97348170 +1   1.05216163 +1   2.03747852 +1
  N     3.28683077 +1   2.15781677 +1   3.18407082 +1
  C     4.21212127 +1   2.50244377 +1   2.02621770 +1
  C     4.78270272 +1   3.90388961 +1   2.24724483 +1
  C     3.03427374 +1   4.60718029 +1   3.56780809 +1
  C     2.28458228 +1   3.27828242 +1   3.39778147 +1
  O     3.69635122 +1   4.81747503 +1   2.29123278 +1
  N    -0.89856710 +1   6.81553495 +1  -4.08639743 +1
  C    -1.87413302 +1   6.49429896 +1  -2.97037797 +1
  C    -2.55741949 +1   5.15359545 +1  -3.24218463 +1
  C    -0.78696024 +1   4.35571873 +1  -4.50024160 +1
  C     0.02799147 +1   5.63700145 +1  -4.28389211 +1
  O    -1.53871299 +1   4.16458731 +1  -3.28072735 +1
  H     2.69505208 +1  -3.18443696 +1   0.07390184 +1
  H     1.95411870 +1  -4.49643124 +1   0.14608451 +1
  H    -1.49816538 +1   1.78165046 +1   1.62042398 +1
  H    -2.86520575 +1   1.14635838 +1   1.65468053 +1
  H     3.83162151 +1   1.97924470 +1   4.06888578 +1
  H     2.77730730 +1   1.25440681 +1   2.93382061 +1
  H     5.04206764 +1   1.74544144 +1   2.00133938 +1
  H     3.62420475 +1   2.39210142 +1   1.09275558 +1
  H     5.39516020 +1   3.96659043 +1   3.17693276 +1
  H     5.44629559 +1   4.25827088 +1   1.44615281 +1
  H     3.76737477 +1   4.63419962 +1   4.39633705 +1
  H     2.35250705 +1   5.47333126 +1   3.69218228 +1
  H     1.60815218 +1   3.03243615 +1   4.23699841 +1
  H     1.61701682 +1   3.33379681 +1   2.50360579 +1
  H    -0.33803355 +1   7.65544691 +1  -3.80659316 +1
  H    -1.38846864 +1   7.06299633 +1  -4.99920302 +1
  H    -1.30477676 +1   6.49074202 +1  -2.01598731 +1
  H    -2.62721427 +1   7.32168222 +1  -2.93134913 +1
  H    -3.27642620 +1   4.84401680 +1  -2.46691902 +1
  H    -3.15538010 +1   5.15022862 +1  -4.18327361 +1
  H    -0.15014373 +1   3.45092867 +1  -4.57676193 +1
  H    -1.45610345 +1   4.37933750 +1  -5.37944104 +1
  H     0.67123169 +1   5.53995636 +1  -3.37874890 +1
  H     0.73761102 +1   5.84208030 +1  -5.10507116 +1
 Tv    -1.86819811 +1 -12.09806575 +1   2.37873061 +1
 Tv    10.90691469 +1   4.62393577 +1   2.75514610 +1
 Tv     1.03408245 +1   0.65084432 +1  -4.26150465 +1