SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.055M)
                                                       Thu Feb 25 03:32:18 2021
                                                       No. of days remaining = 364

           Empirical Formula: O32 Tl16 S8  =    56 atoms

 MERS=(1,2,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Thallium(i) sulfate (Tl2SO4) (ICSD 1005224)
 h=-222.7 hr=crc


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

          HEAT OF FORMATION       =      -1696.61307 KCAL/MOL =   -7098.62910 KJ/MOL
          H.o.F. per unit cell    =       -212.07663 KCAL, for 8 unit cells, unit cell = O4 Tl2 S1
          TOTAL ENERGY            =     -11823.62268 EV
          ELECTRONIC ENERGY       =  -27638136.74752 EV
          CORE-CORE REPULSION     =   27626313.12485 EV

          VOLUME OF UNIT CELL     =        424.401 CUBIC ANGSTROMS

          DENSITY                 =          7.900 GRAMS/CC
                              A   =         10.125 ANGSTROMS
                              B   =          5.854 ANGSTROMS
                              C   =          7.162 ANGSTROMS
                            ALPHA =         90.520 DEGREES
                            BETA  =         89.645 DEGREES
                            GAMMA =         90.401 DEGREES


          VOLUME OF CLUSTER       =        848.80280 ANGSTROMS**3 =  511.161 CM**3/MOLE

          GRADIENT NORM           =          4.62647 = 0.61824 PER ATOM
          NO. OF FILLED LEVELS    =        144
          IONIZATION POTENTIAL    =          6.225355 EV
          HOMO LUMO ENERGIES (EV) =         -6.225  2.637
          MOLECULAR WEIGHT        =       4038.3808
           Pressure required to constrain translation vectors
           Tv(  57)  Pressure:  -0.03 GPa
           Tv(  58)  Pressure:   0.00 GPa
           Tv(  59)  Pressure:   0.02 GPa
          SCF CALCULATIONS        =         67
          WALL-CLOCK TIME         = 50 MINUTES AND 28.392 SECONDS
          COMPUTATION TIME        = 49 MINUTES AND 29.556 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,2,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Thallium(i) sulfate (Tl2SO4) (ICSD 1005224)
 h=-222.7 hr=crc
  O    -0.29694470 +1   0.53699204 +1  -0.39941433 +1
  O    -5.74034822 +1  -5.86561309 +1  -5.19051134 +1
  O    -5.73476966 +1  -0.14406532 +1   0.65683003 +1
  O    -2.67355804 +1  -4.04104337 +1  -0.38328477 +1
  O    -5.96389605 +1  -0.43456208 +1  -1.78569235 +1
  O    -4.19233454 +1  -4.06800856 +1   1.57157025 +1
  O     1.35200914 +1  -0.83672155 +1  -1.58953833 +1
  O    -6.76153428 +1  -5.34849332 +1  -3.01409259 +1
  O    -0.60261830 +1   0.07437789 +1  -2.80112706 +1
  O    -6.81083695 +1  -3.63440382 +1  -4.80729287 +1
  O    -3.98281242 +1  -1.32881454 +1  -0.62046871 +1
  O    -3.00257941 +1  -6.14356903 +1   0.92694438 +1
 Tl     0.85381091 +1   2.90959454 +1  -1.17087672 +1
 Tl    -2.76043897 +1   1.18608494 +1  -3.27265819 +1
 Tl    -6.49395743 +1  -3.71395514 +1  -1.22102788 +1
 Tl    -2.15396850 +1  -2.00267411 +1   0.89355980 +1
  S    -0.10319987 +1  -0.48904165 +1  -1.49687201 +1
  S    -6.01410054 +1  -4.73802959 +1  -4.20043927 +1
  S    -4.99472612 +1  -0.20137859 +1  -0.66141880 +1
  S    -3.63689779 +1  -4.88663519 +1   0.42858269 +1
 Tl    -5.77570608 +1  -1.27294171 +1  -4.35298328 +1
 Tl    -2.86444048 +1  -2.46306970 +1  -2.52485929 +1
 Tl    -3.77092940 +1  -8.58253729 +1   0.66145387 +1
 Tl    -2.32395157 +1   1.79919920 +1   0.51416707 +1
  O    -4.68571624 +1  -4.25501990 +1  -3.65963402 +1
  O    -0.90968008 +1  -1.74626053 +1  -1.18717705 +1
  O    -4.75291488 +1  -5.29671651 +1  -0.53099324 +1
  O    -4.24600182 +1   1.10061741 +1  -0.88838406 +1
  O     3.38868419 +1  -0.76981122 +1  -5.42301879 +1
  O    -2.66188506 +1  -6.13816620 +1 -10.17824379 +1
  O    -3.15175626 +1  -0.82123904 +1  -4.62475082 +1
  O     0.06476890 +1  -4.80272504 +1  -5.65158856 +1
  O    -3.28679672 +1  -0.77599211 +1  -7.10921581 +1
  O    -0.81851482 +1  -4.21597534 +1  -3.44948171 +1
  O     3.42442467 +1  -0.92970730 +1  -7.89468586 +1
  O    -4.15720668 +1  -6.15358383 +1  -8.20947114 +1
  O     1.53370346 +1   0.16004333 +1  -6.72438117 +1
  O    -3.85137865 +1  -4.06192237 +1  -9.53592567 +1
  O    -1.52340027 +1  -2.06103337 +1  -5.98399559 +1
  O     0.24085398 +1  -6.48375109 +1  -3.79226102 +1
 Tl     4.03861019 +1   2.50874060 +1  -6.02748895 +1
 Tl    -0.35524008 +1   0.87031264 +1  -8.12817103 +1
 Tl    -3.08688284 +1  -4.10688238 +1  -5.96312718 +1
 Tl     0.41988133 +1  -2.39516659 +1  -4.46456812 +1
  S     2.55782323 +1  -0.94845321 +1  -6.65807681 +1
  S    -3.19500699 +1  -5.30673354 +1  -9.03715092 +1
  S    -2.36805428 +1  -0.78917854 +1  -5.91313139 +1
  S    -0.57963081 +1  -5.39444048 +1  -4.38864678 +1
 Tl    -3.01800049 +1  -1.61462008 +1  -9.46975486 +1
 Tl    -0.11001098 +1  -3.02988497 +1  -7.92333827 +1
 Tl    -0.93118300 +1  -8.70410226 +1  -4.17482152 +1
 Tl     0.56078067 +1   1.32058312 +1  -4.75464522 +1
  O    -2.06128301 +1  -4.90373198 +1  -8.09729092 +1
  O     1.82103529 +1  -2.29152958 +1  -6.59310552 +1
  O    -1.92678265 +1  -5.92056456 +1  -4.84148776 +1
  O    -1.46633825 +1   0.42150173 +1  -5.95467739 +1
 Tv     4.40170002 +1   9.01580039 +1   1.36151664 +1
 Tv     5.41428123 +1  -1.17805594 +1 -10.31279653 +1
 Tv     5.50963240 +1  -3.14219347 +1   3.32531399 +1