SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.055M)
                                                       Wed Feb 24 17:45:11 2021
                                                       No. of days remaining = 365

           Empirical Formula: Mo4 Br24 Rb8  =    36 atoms

 MERS=(1,1,1) UHF MS=4 OPEN(8,12)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Rubidium hexabromomolybdate(iv) (Rb2MoBr6) (ICSD 545162)



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

          HEAT OF FORMATION       =      12693.58357 KCAL/MOL =   53109.95364 KJ/MOL


          Calculated Heat of Formation is very large, re-run using keyword 'CHECK'


          H.o.F. per unit cell    =       3173.39589 KCAL, for 4 unit cells, unit cell = Mo1 Br6 Rb2
          TOTAL ENERGY            =      -5637.84478 EV
          ELECTRONIC ENERGY       =    -356660.38559 EV
          CORE-CORE REPULSION     =     351022.54081 EV

          VOLUME OF UNIT CELL     =     264223.694 CUBIC ANGSTROMS

          DENSITY                 =          0.019 GRAMS/CC
                              A   =         65.796 ANGSTROMS
                              B   =         61.981 ANGSTROMS
                              C   =         65.517 ANGSTROMS
                            ALPHA =         93.382 DEGREES
                            BETA  =         85.613 DEGREES
                            GAMMA =         96.740 DEGREES


          GRADIENT NORM           =          4.66636 = 0.77773 PER ATOM
          (SZ)                    =          4.000000
           Average over configurations used, so (S**2) is not meaningful
          NO. OF ALPHA ELECTRONS  =        104
          NO. OF BETA  ELECTRONS  =         96
          CHARGE ON SYSTEM        =          8
          IONIZATION POTENTIAL    =        143.582473 EV
          ALPHA SOMO LUMO (EV)    =       -143.582*******
          BETA  SOMO LUMO (EV)    =       -143.582*******
          MOLECULAR WEIGHT        =       2985.1984
           Pressure required to constrain translation vectors
           Tv(  37)  Pressure:   0.00 GPa
           Tv(  38)  Pressure:   0.00 GPa
           Tv(  39)  Pressure:   0.00 GPa
          SCF CALCULATIONS        =         20
          WALL-CLOCK TIME         =  1 MINUTE AND  9.805 SECONDS
          COMPUTATION TIME        =  1 MINUTE AND  8.416 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1) UHF MS=4 OPEN(8,12)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Rubidium hexabromomolybdate(iv) (Rb2MoBr6) (ICSD 545162)

 Mo    -1.88491942 +1  -1.86533703 +1  -1.36046554 +1
 Br     0.39028047 +1  -1.84536415 +1  -1.89891906 +1
 Br    -1.42221687 +1  -1.17214127 +1   0.87174407 +1
 Br    -2.88689717 +1   0.19220803 +1  -1.84148132 +1
 Br    -2.46675343 +1  -2.73170397 +1  -3.47700656 +1
 Br    -3.02238329 +1  -3.76673375 +1  -0.37949592 +1
 Br     1.77885517 +1  -5.75808262 +1   3.24597527 +1
 Br    -1.85548344 +1  -7.84073352 +1   5.57841720 +1
 Br    -1.48173909 +1  -6.41497678 +1   2.57739601 +1
 Br     1.46046566 +1  -7.22665763 +1   6.37857350 +1
 Br     0.53953544 +1  -8.90476757 +1   3.50955470 +1
 Br    -0.68412110 +1  -4.66006408 +1   5.37477758 +1
 Br    -6.78640835 +1  -9.54507171 +1   2.12979019 +1
 Br    -6.38037372 +1  -4.86822865 +1   1.15781367 +1
 Br    -4.80343963 +1  -7.66036993 +1   0.21226683 +1
 Br    -8.50471031 +1  -6.72716235 +1   3.18075192 +1
 Br    -8.20195451 +1  -7.46388671 +1  -0.21239362 +1
 Br    -5.11599838 +1  -6.98936353 +1   3.46324746 +1
 Br    -8.25563042 +1   8.93142275 +1  10.99521320 +1
 Br   -10.87017603 +1   8.77089663 +1  12.97747596 +1
 Br   -10.12074456 +1  11.57769656 +1  14.34358110 +1
 Br    -7.10185547 +1 -21.17133551 +1   6.75754652 +1
 Br    -7.49349633 +1  11.89948895 +1  12.37868393 +1
 Br    -7.04313843 +1   8.89450831 +1  14.51064530 +1
 Rb    26.37129345 +1  18.43239877 +1 -16.07838681 +1
 Rb    -2.96377617 +1  -9.91596186 +1   2.56291662 +1
 Rb    23.48376161 +1 -11.93959691 +1   0.30294286 +1
 Rb   -21.17712216 +1  22.49901383 +1 -16.66738481 +1
 Rb    -6.41504731 +1 -27.58409774 +1 -27.94922725 +1
 Rb     4.59000135 +1  31.26488061 +1   7.43751488 +1
 Rb   -13.68944178 +1  10.74247548 +1  14.25725002 +1
 Rb    20.26414185 +1  -7.90154365 +1  -4.26604870 +1
 Mo     0.09054112 +1  -6.73550433 +1   4.58740341 +1
 Mo    -6.83348554 +1  -7.17145096 +1   1.63981221 +1
 Mo    -8.59766797 +1   9.91430517 +1  13.17359871 +1
 Br    21.84200979 +1  -9.81654419 +1  -1.86756238 +1
 Tv   -33.93913479 +1  46.72167595 +1  31.53263354 +1
 Tv     9.28315547 +1  31.83841417 +1 -52.36252933 +1
 Tv    52.70205347 +1  25.48790831 +1  29.41644245 +1