SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.055M)
                                                       Thu Feb 25 02:55:58 2021
                                                       No. of days remaining = 364

           Empirical Formula: Tl8 Br16  =    24 atoms

 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Thallium(i) tetrabromothallate(iii) (Tl2Br4) (ICSD 14216)



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

          HEAT OF FORMATION       =       -246.03306 KCAL/MOL =   -1029.40231 KJ/MOL
          H.o.F. per unit cell    =        -30.75413 KCAL, for 8 unit cells, unit cell = Tl1 Br2
          TOTAL ENERGY            =      -4040.52902 EV
          ELECTRONIC ENERGY       =   -7774796.33906 EV
          CORE-CORE REPULSION     =    7770755.81004 EV

          VOLUME OF UNIT CELL     =        709.358 CUBIC ANGSTROMS

          DENSITY                 =          6.820 GRAMS/CC
                              A   =          9.314 ANGSTROMS
                              B   =          9.104 ANGSTROMS
                              C   =          8.534 ANGSTROMS
                            ALPHA =         89.355 DEGREES
                            BETA  =         88.685 DEGREES
                            GAMMA =         78.672 DEGREES


          GRADIENT NORM           =         24.51581 = 5.00427 PER ATOM
          NO. OF FILLED LEVELS    =         68
          IONIZATION POTENTIAL    =          9.636612 EV
          HOMO LUMO ENERGIES (EV) =         -9.637 -3.969
          MOLECULAR WEIGHT        =       2913.4240
           Pressure required to constrain translation vectors
           Tv(  25)  Pressure:  -0.04 GPa
           Tv(  26)  Pressure:  -0.11 GPa
           Tv(  27)  Pressure:   1.96 GPa
          SCF CALCULATIONS        =         25
          WALL-CLOCK TIME         = 12 MINUTES AND 44.923 SECONDS
          COMPUTATION TIME        = 12 MINUTES AND 31.031 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Thallium(i) tetrabromothallate(iii) (Tl2Br4) (ICSD 14216)

 Tl     0.24047933 +1  -0.17199969 +1  -0.59872955 +1
 Tl    -3.73539884 +1  -1.95263289 +1   1.19044019 +1
 Tl    -5.20724931 +1  -3.22265814 +1  -3.95603240 +1
 Tl    -1.25157623 +1  -1.45692174 +1  -5.76458697 +1
 Tl    -2.92974765 +1   1.77654600 +1  -2.78270345 +1
 Tl     1.57407946 +1   2.92242910 +1  -3.31383799 +1
 Tl    -2.04973512 +1  -5.19183028 +1  -1.80062919 +1
 Tl     2.28188450 +1  -4.57396018 +1  -2.65601205 +1
 Br    -0.78254488 +1   0.51776151 +1  -3.52030823 +1
 Br    -0.13428096 +1   2.89489574 +1  -1.37114368 +1
 Br     3.27653084 +1   4.79644696 +1  -2.85544202 +1
 Br    -4.85501583 +1   0.65738073 +1  -4.07661225 +1
 Br    -4.19643544 +1  -3.94268005 +1  -1.04785161 +1
 Br     3.98355022 +1  -4.54041086 +1  -4.60404853 +1
 Br     0.57865828 +1  -6.44596678 +1  -3.11762038 +1
 Br    -0.14204649 +1  -4.07311939 +1  -0.48662677 +1
 Br    -2.81776690 +1   4.15145581 +1  -3.76936700 +1
 Br     0.41849922 +1   3.63059917 +1  -5.50111463 +1
 Br     2.71631212 +1   0.68243091 +1  -2.73961282 +1
 Br    -2.92557581 +1   1.07446856 +1  -0.29935001 +1
 Br    -2.16216795 +1  -7.56213734 +1  -0.80400254 +1
 Br     3.42285880 +1  -5.29987846 +1  -0.46967411 +1
 Br     1.13220990 +1  -2.33398799 +1  -3.20409614 +1
 Br    -2.04762558 +1  -4.48295454 +1  -4.28043248 +1
 Tv     1.53509984 +1   6.70838530 +1   6.27698287 +1
 Tv     8.82194497 +1   1.76590645 +1  -1.39115249 +1
 Tv     2.18335557 +1  -5.75690257 +1   5.90926458 +1