SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.053M)
                                                       Tue Feb 23 17:30:33 2021
                                                       No. of days remaining = 364

           Empirical Formula: C16 H48 In8 Br8  =    80 atoms

 MERS=(1,2,2)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Dimethylindium bromide (DMINBR)



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

          HEAT OF FORMATION       =       -134.83913 KCAL/MOL =    -564.16691 KJ/MOL
          H.o.F. per unit cell    =        -16.85489 KCAL, for 8 unit cells, unit cell = C2 H6 In1 Br1
          TOTAL ENERGY            =      -4835.81243 EV
          ELECTRONIC ENERGY       =   -9536484.20650 EV
          CORE-CORE REPULSION     =    9531648.39408 EV

          VOLUME OF UNIT CELL     =        288.918 CUBIC ANGSTROMS

          DENSITY                 =          2.584 GRAMS/CC
                              A   =         13.449 ANGSTROMS
                              B   =          3.975 ANGSTROMS
                              C   =          5.407 ANGSTROMS
                            ALPHA =         91.478 DEGREES
                            BETA  =         90.852 DEGREES
                            GAMMA =         90.488 DEGREES


          VOLUME OF CLUSTER       =       1155.67239 ANGSTROMS**3 =  695.962 CM**3/MOLE

          GRADIENT NORM           =          4.96812 = 0.55545 PER ATOM
          NO. OF FILLED LEVELS    =         96
          IONIZATION POTENTIAL    =         10.078848 EV
          HOMO LUMO ENERGIES (EV) =        -10.079  0.049
          MOLECULAR WEIGHT        =       1798.3472
           Pressure required to constrain translation vectors
           Tv(  81)  Pressure:   0.03 GPa
           Tv(  82)  Pressure:  -0.05 GPa
           Tv(  83)  Pressure:   0.05 GPa
          SCF CALCULATIONS        =          8
          WALL-CLOCK TIME         =  1 MINUTE AND 17.359 SECONDS
          COMPUTATION TIME        =  1 MINUTE AND 16.766 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,2,2)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Dimethylindium bromide (DMINBR)

 In    -0.00849306 +1  -0.63305312 +1   0.29270500 +1
 Br     7.03765368 +1   0.06089259 +1  -0.00180366 +1
 Br     0.00875297 +1   3.36646732 +1  -0.98492086 +1
  C     8.71768864 +1   3.38334830 +1  -0.48094124 +1
  C     4.91060325 +1   3.20621439 +1  -0.50884246 +1
 In     6.78606714 +1   4.00795294 +1  -1.21436106 +1
  C     1.90731867 +1   0.12809789 +1  -0.33811308 +1
  C    -1.86323912 +1   0.15166043 +1  -0.47852215 +1
  H     8.65044450 +1   2.80383768 +1   0.43452105 +1
  H     9.35322155 +1   4.24460235 +1  -0.27600988 +1
  H     9.22890046 +1   2.76596952 +1  -1.21783249 +1
  H     4.86382054 +1   2.12388912 +1  -0.59673456 +1
  H     4.74278315 +1   3.45791118 +1   0.53679340 +1
  H     4.07740761 +1   3.61509742 +1  -1.07987855 +1
  H     2.71991255 +1  -0.38876814 +1   0.16890622 +1
  H     2.01015012 +1   1.18982295 +1  -0.12114795 +1
  H     2.05430944 +1  -0.00109853 +1  -1.40957784 +1
  H    -2.69342042 +1  -0.51817016 +1  -0.25892101 +1
  H    -2.09679411 +1   1.11659869 +1  -0.03042979 +1
  H    -1.83184562 +1   0.29174826 +1  -1.55610697 +1
 In     0.02749540 +1  -3.38157600 +1  -2.58710426 +1
 Br     6.81877764 +1  -2.67730801 +1  -2.89141315 +1
 Br     0.17184785 +1   0.62992666 +1  -3.86917416 +1
  C     8.75302909 +1   0.56167143 +1  -3.44573259 +1
  C     4.94311803 +1   0.56131110 +1  -3.29890067 +1
 In     6.82003700 +1   1.28546485 +1  -4.07916169 +1
  C     1.94549715 +1  -2.67743680 +1  -3.27821754 +1
  C    -1.83308238 +1  -2.56458823 +1  -3.30934680 +1
  H     8.68305029 +1  -0.19898440 +1  -2.67354868 +1
  H     9.35939608 +1   1.37364956 +1  -3.04509825 +1
  H     9.30120410 +1   0.12568647 +1  -4.28061541 +1
  H     4.78748030 +1  -0.48790459 +1  -3.54359918 +1
  H     4.88537526 +1   0.65775427 +1  -2.21728265 +1
  H     4.10781005 +1   1.11818038 +1  -3.72352104 +1
  H     2.75412641 +1  -3.28536113 +1  -2.87437097 +1
  H     2.12569774 +1  -1.64994550 +1  -2.96942487 +1
  H     2.02039740 +1  -2.71058580 +1  -4.36337187 +1
  H    -2.64795718 +1  -3.27608647 +1  -3.18219747 +1
  H    -2.10197191 +1  -1.65739806 +1  -2.76977624 +1
  H    -1.78594745 +1  -2.31167661 +1  -4.36487019 +1
 In     0.05327950 +1  -4.40319999 +1   4.07831558 +1
 Br     6.90338583 +1  -3.74571764 +1   3.84469700 +1
 Br    -0.15422310 +1  -0.48411686 +1   2.88639553 +1
  C     8.71083535 +1  -0.49083549 +1   3.41040097 +1
  C     4.91721960 +1  -0.53157907 +1   3.21763897 +1
 In     6.84190629 +1   0.21537194 +1   2.59519248 +1
  C     1.93225164 +1  -3.59898703 +1   3.38470463 +1
  C    -1.87917316 +1  -3.71458220 +1   3.40720403 +1
  H     8.57573176 +1  -1.03706668 +1   4.33993436 +1
  H     9.38591329 +1   0.33737249 +1   3.61584006 +1
  H     9.21254261 +1  -1.16041340 +1   2.71441420 +1
  H     4.83058658 +1  -1.60768414 +1   3.08311012 +1
  H     4.73123435 +1  -0.31998254 +1   4.26932132 +1
  H     4.11721300 +1  -0.06610832 +1   2.64333050 +1
  H     2.76898601 +1  -4.09348654 +1   3.87785824 +1
  H     2.01967321 +1  -2.53463206 +1   3.59296052 +1
  H     2.05675421 +1  -3.73544680 +1   2.31331959 +1
  H    -2.65519869 +1  -4.43696617 +1   3.66086731 +1
  H    -2.14770008 +1  -2.77153298 +1   3.88247197 +1
  H    -1.91670847 +1  -3.55915562 +1   2.33245179 +1
 In     0.08403609 +1  -7.15283996 +1   1.19698493 +1
 Br     6.64993882 +1  -6.52337292 +1   0.98654494 +1
 Br     0.01312180 +1  -3.22696629 +1   0.01244059 +1
  C     8.75559875 +1  -3.32671662 +1   0.41231048 +1
  C     4.95694988 +1  -3.21039828 +1   0.41405492 +1
 In     6.87728374 +1  -2.52712970 +1  -0.29228648 +1
  C     1.96226201 +1  -6.40896216 +1   0.43614945 +1
  C    -1.85305211 +1  -6.43129885 +1   0.57619105 +1
  H     8.62556218 +1  -4.20875249 +1   1.03266675 +1
  H     9.29502662 +1  -2.59221873 +1   1.00624714 +1
  H     9.39623186 +1  -3.61030845 +1  -0.42084787 +1
  H     4.78563331 +1  -4.25507993 +1   0.15930156 +1
  H     4.85977789 +1  -3.11834629 +1   1.49502533 +1
  H     4.15078911 +1  -2.63045077 +1  -0.03772956 +1
  H     2.79268897 +1  -7.01276818 +1   0.80284141 +1
  H     2.14430404 +1  -5.38318692 +1   0.75312074 +1
  H     2.00051607 +1  -6.42853831 +1  -0.65021417 +1
  H    -2.61531377 +1  -7.19349398 +1   0.73895705 +1
  H    -2.14520767 +1  -5.54884937 +1   1.14479288 +1
  H    -1.88378874 +1  -6.16288893 +1  -0.47608352 +1
 Tv   -13.44715364 +1   0.14226118 +1  -0.13330971 +1
 Tv     0.06663633 +1  -5.48791541 +1  -5.75125599 +1
 Tv     0.00405079 +1  -7.62892569 +1   7.66533530 +1