SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.055M)
                                                       Thu Feb 25 03:20:30 2021
                                                       No. of days remaining = 364

           Empirical Formula: Sn8 Br32  =    40 atoms

 MERS=(1,2,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Tin(iv) tetrabromide (SnBr4) (ICSD 51570)
  h=-90.1 hr=crc


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

          HEAT OF FORMATION       =       -796.87426 KCAL/MOL =   -3334.12190 KJ/MOL
          H.o.F. per unit cell    =        -99.60928 KCAL, for 8 unit cells, unit cell = Sn1 Br4
          TOTAL ENERGY            =      -7872.25975 EV
          ELECTRONIC ENERGY       =  -22373194.57160 EV
          CORE-CORE REPULSION     =   22365322.31185 EV

          VOLUME OF UNIT CELL     =        573.596 CUBIC ANGSTROMS

          DENSITY                 =          5.076 GRAMS/CC
                              A   =          9.593 ANGSTROMS
                              B   =          6.342 ANGSTROMS
                              C   =          9.584 ANGSTROMS
                            ALPHA =         90.015 DEGREES
                            BETA  =        100.340 DEGREES
                            GAMMA =         89.488 DEGREES


          VOLUME OF CLUSTER       =       1147.19197 ANGSTROMS**3 =  690.855 CM**3/MOLE

          GRADIENT NORM           =          4.44588 = 0.70295 PER ATOM
          NO. OF FILLED LEVELS    =        128
          IONIZATION POTENTIAL    =          9.289187 EV
          HOMO LUMO ENERGIES (EV) =         -9.289 -0.899
          MOLECULAR WEIGHT        =       3506.4480
           Pressure required to constrain translation vectors
           Tv(  41)  Pressure:   0.01 GPa
           Tv(  42)  Pressure:  -0.02 GPa
           Tv(  43)  Pressure:   0.04 GPa
          SCF CALCULATIONS        =          6
          WALL-CLOCK TIME         =  3 MINUTES AND 28.385 SECONDS
          COMPUTATION TIME        =  3 MINUTES AND 24.795 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,2,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Tin(iv) tetrabromide (SnBr4) (ICSD 51570)
  h=-90.1 hr=crc
 Sn    -0.27994815 +1  -0.06618482 +1  -0.09497439 +1
 Sn    -1.23618502 +1  -4.45677899 +1   3.54545190 +1
 Sn    -4.65632945 +1  -0.46216652 +1   3.56840250 +1
 Sn     4.21129817 +1  -4.32916258 +1   1.73682308 +1
 Br    -0.80344145 +1  -2.38680586 +1  -0.11576485 +1
 Br    -0.71847867 +1  -2.13502457 +1   3.52804365 +1
 Br    -4.12450082 +1   1.85673275 +1   3.60556805 +1
 Br     3.68116470 +1  -6.64950822 +1   1.75750018 +1
 Br    -1.18453622 +1   1.04208974 +1  -1.99812204 +1
 Br    -2.52647368 +1  -5.03630933 +1   1.63113149 +1
 Br    -3.75489230 +1  -1.59303165 +1   5.46087108 +1
 Br     5.49323993 +1  -3.73988794 +1   3.65541444 +1
 Br     2.08240110 +1   0.22954136 +1  -0.11218190 +1
 Br    -2.52047813 +1  -5.01720677 +1   5.47904947 +1
 Br    -7.02017740 +1  -0.75487632 +1   3.58262662 +1
 Br     5.48902293 +1  -3.78020704 +1  -0.19340679 +1
 Br    -1.19064311 +1   1.03372619 +1   1.81162373 +1
 Br     0.72186537 +1  -5.81233536 +1   3.50656244 +1
 Br    -3.74679077 +1  -1.56243285 +1   1.66149628 +1
 Br     2.26026880 +1  -2.96187675 +1   1.77675456 +1
 Sn    -3.40154520 +1   0.69624333 +1  -5.55067143 +1
 Sn    -4.36884188 +1  -3.68337702 +1  -1.90621936 +1
 Sn    -7.77178983 +1   0.29595733 +1  -1.90339654 +1
 Sn     1.07740573 +1  -3.55426040 +1  -3.71217009 +1
 Br    -3.92012329 +1  -1.62509555 +1  -5.57696416 +1
 Br    -3.84496245 +1  -1.36238324 +1  -1.92374996 +1
 Br    -7.24985660 +1   2.61597728 +1  -1.86379884 +1
 Br     0.55248601 +1  -5.87347330 +1  -3.69263543 +1
 Br    -4.30191432 +1   1.80220006 +1  -7.46042337 +1
 Br    -5.64655986 +1  -4.27268440 +1  -3.82537086 +1
 Br    -6.87776306 +1  -0.81376717 +1   0.00519427 +1
 Br     2.37810522 +1  -2.96861914 +1  -1.80703785 +1
 Br    -1.03922431 +1   0.99311541 +1  -5.57127561 +1
 Br    -5.64871441 +1  -4.24366331 +1   0.02257168 +1
 Br   -10.13366763 +1  -0.00181687 +1  -1.88207502 +1
 Br     2.35441857 +1  -3.01304726 +1  -5.64938722 +1
 Br    -4.31520370 +1   1.79724515 +1  -3.64518397 +1
 Br    -2.41345933 +1  -5.04313907 +1  -1.94757230 +1
 Br    -6.85563867 +1  -0.81232956 +1  -3.80230621 +1
 Br    -0.87920432 +1  -2.19549931 +1  -3.67806655 +1
 Tv    -4.75502120 +1   7.48501166 +1   3.65919295 +1
 Tv    -6.24713985 +1   1.52190658 +1 -10.93406718 +1
 Tv     7.61929976 +1   4.45915166 +1  -3.72975034 +1