SUMMARY OF  PM7 CALCULATION, Site No: 31033

                                                       MOPAC2016 (Version: 20.015M)
                                                       Sat Mar  7 22:14:16 2020
                                                       No. of days remaining = 314

           Empirical Formula: O8 Br24 P8  =    40 atoms

 MERS=(2,1,1) GNORM=4
 Phosphoric tribromide (POBr3) (ICSD 1100034)
 h=-109.6 hr=crc


     HERBERTS TEST WAS SATISFIED IN BFGS
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =      -1045.65961 KCAL/MOL =   -4375.03982 KJ/MOL
          H.o.F. per unit cell    =       -130.70745 KCAL, for   8 unit cells
          TOTAL ENERGY            =      -9136.73328 EV
          ELECTRONIC ENERGY       =  -23972549.85114 EV
          CORE-CORE REPULSION     =   23963413.11787 EV

          VOLUME OF UNIT CELL     =        439.075 CUBIC ANGSTROMS

          DENSITY                 =          4.337 GRAMS/CC
                              A   =          5.841 ANGSTROMS
                              B   =         10.091 ANGSTROMS
                              C   =          7.450 ANGSTROMS
                            ALPHA =         90.851 DEGREES
                            BETA  =         89.848 DEGREES
                            GAMMA =         89.947 DEGREES


          VOLUME OF CLUSTER       =        878.15080 ANGSTROMS**3 =  528.834 CM**3/MOLE

          GRADIENT NORM           =          7.66033 = 1.21121 PER ATOM
          NO. OF FILLED LEVELS    =        128
          IONIZATION POTENTIAL    =          8.590249 EV
          HOMO LUMO ENERGIES (EV) =         -8.590 -0.289
          MOLECULAR WEIGHT        =       2293.4813
           Pressure required to constrain translation vectors
           Tv(  41)  Pressure:   0.12 GPa
           Tv(  42)  Pressure:  -0.06 GPa
           Tv(  43)  Pressure:   0.02 GPa
          SCF CALCULATIONS        =         48
          WALL-CLOCK TIME         = 21 MINUTES AND 53.297 SECONDS
          COMPUTATION TIME        = 27 MINUTES AND 42.066 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(2,1,1) GNORM=4
 Phosphoric tribromide (POBr3) (ICSD 1100034)
 h=-109.6 hr=crc
 Br    -0.26768928 +1   0.19858008 +1  -0.13442148 +1
 Br    -1.16021410 +1  -0.74182126 +1  -5.22494321 +1
 Br    -4.26989362 +1  -4.74688471 +1   2.38357732 +1
 Br     0.50203832 +1  -2.76555092 +1   1.69878726 +1
 Br    -2.33660067 +1  -4.18852649 +1  -0.50398120 +1
 Br    -1.42152891 +1  -3.22498544 +1   4.61763641 +1
 Br     1.68403175 +1   0.75095881 +1  -3.02257357 +1
 Br    -3.11822281 +1  -1.21815717 +1  -2.32824099 +1
  P     1.15488745 +1  -0.70939779 +1  -1.49750718 +1
  P    -2.10651565 +1   0.26744410 +1  -3.54965834 +1
  P    -3.75103705 +1  -3.27831847 +1   0.87212805 +1
  P    -0.50463022 +1  -4.24527567 +1   2.93330129 +1
  O     2.38564562 +1  -1.04399737 +1  -0.73520572 +1
  O    -1.04550650 +1   0.89845971 +1  -2.72356685 +1
  O    -4.98922771 +1  -2.93683393 +1   0.12406092 +1
  O    -1.58982111 +1  -4.86807466 +1   2.13168931 +1
 Br    -3.50544884 +1   1.72611467 +1  -4.27207123 +1
 Br     0.29746006 +1  -2.45129539 +1  -2.40981013 +1
 Br     0.89552549 +1  -5.71600973 +1   3.62367269 +1
 Br    -2.89436477 +1  -1.53183293 +1   1.77495213 +1
 Br    -1.22501579 +1   5.94087933 +1   0.21422162 +1
 Br    -2.16811981 +1   5.01602792 +1  -4.90883203 +1
 Br    -5.24238299 +1   1.03647715 +1   2.72466131 +1
 Br    -0.43543509 +1   2.97601095 +1   2.04215868 +1
 Br    -3.29084621 +1   1.60593781 +1  -0.15624631 +1
 Br    -2.39037430 +1   2.50059334 +1   4.93537461 +1
 Br     0.67860854 +1   6.50064320 +1  -2.69198993 +1
 Br    -4.07621198 +1   4.55831531 +1  -1.98361893 +1
  P     0.17812089 +1   5.03072712 +1  -1.17337159 +1
  P    -3.08389153 +1   6.04334096 +1  -3.22495113 +1
  P    -4.71475010 +1   2.50790743 +1   1.21163823 +1
  P    -1.44627448 +1   1.48567715 +1   3.26010316 +1
  O     1.42167674 +1   4.68676425 +1  -0.43902621 +1
  O    -2.00520137 +1   6.67655949 +1  -2.42745926 +1
  O    -5.94229417 +1   2.85091594 +1   0.45100605 +1
  O    -2.50416494 +1   0.85659756 +1   2.43202715 +1
 Br    -4.49228747 +1   7.49466138 +1  -3.93872349 +1
 Br    -0.69504377 +1   3.29672287 +1  -2.08659699 +1
 Br    -0.04371738 +1   0.03912810 +1   3.99728568 +1
 Br    -3.84826439 +1   4.23395670 +1   2.14498816 +1
 Tv    -1.95741650 +1  11.49564566 +1   0.71417129 +1
 Tv     5.49356359 +1   1.46276638 +1  -8.33671397 +1
 Tv     6.05806224 +1   0.78675794 +1   4.26401618 +1