SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.053M)
                                                       Wed Feb 24 07:38:12 2021
                                                       No. of days remaining = 363

           Empirical Formula: Hg16 F16  =    32 atoms

 Z=2 MERS=(1,2,2)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Mercury fluoride (Hg2F2) (ICSD 72354)
 h=-105.1 hr=hwic2002


     GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =       -826.89951 KCAL/MOL =   -3459.74756 KJ/MOL
          H.o.F. per unit cell    =       -103.36244 KCAL, for 8 unit cells, unit cell = Hg2 F2
          TOTAL ENERGY            =      -7921.69052 EV
          ELECTRONIC ENERGY       =   -9968128.00847 EV
          CORE-CORE REPULSION     =    9960206.31795 EV

          VOLUME OF UNIT CELL     =        154.052 CUBIC ANGSTROMS

          DENSITY                 =          9.468 GRAMS/CC
                              A   =         11.377 ANGSTROMS
                              B   =          3.837 ANGSTROMS
                              C   =          3.808 ANGSTROMS
                            ALPHA =         67.993 DEGREES
                            BETA  =         88.281 DEGREES
                            GAMMA =         89.556 DEGREES


          VOLUME OF CLUSTER       =        616.20775 ANGSTROMS**3 =  371.089 CM**3/MOLE

          GRADIENT NORM           =          3.60519 = 0.63731 PER ATOM
          NO. OF FILLED LEVELS    =         72
          IONIZATION POTENTIAL    =          7.921582 EV
          HOMO LUMO ENERGIES (EV) =         -7.922 -1.499
          MOLECULAR WEIGHT        =       3513.4144
           Pressure required to constrain translation vectors
           Tv(  33)  Pressure:  -0.09 GPa
           Tv(  34)  Pressure:  -0.02 GPa
           Tv(  35)  Pressure:  -0.01 GPa
          SCF CALCULATIONS        =          1
          WALL-CLOCK TIME         =          3.777 SECONDS
          COMPUTATION TIME        =          3.744 SECONDS


          FINAL GEOMETRY OBTAINED
 Z=2 MERS=(1,2,2)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Mercury fluoride (Hg2F2) (ICSD 72354)
 h=-105.1 hr=hwic2002
 Hg     0.07263147 +1  -0.04216167 +1   0.68954583 +1
 Hg    -2.62382840 +1   0.01104346 +1   0.37006327 +1
 Hg    -4.84300796 +1  -4.11365472 +1   0.12512386 +1
 Hg     2.31228023 +1  -3.16312362 +1   0.17162493 +1
  F     2.00481440 +1  -1.12576257 +1   0.53185526 +1
  F    -4.51646541 +1  -0.19320696 +1  -0.69475073 +1
  F    -2.99151868 +1  -3.12600448 +1   0.19547496 +1
  F     0.61679034 +1  -4.28994229 +1   0.81192409 +1
 Hg     0.09480562 +1   3.32989809 +1   1.81793556 +1
 Hg    -2.44323416 +1   3.50379659 +1   2.64685548 +1
 Hg    -5.66909318 +1  -1.30836271 +1   2.58642209 +1
 Hg     3.05662137 +1  -0.29867880 +1   2.33860360 +1
  F     2.01545471 +1   3.72748456 +1   2.70995341 +1
  F    -4.67450357 +1   3.17535472 +1   2.88546171 +1
  F    -3.57552666 +1  -1.02979951 +1   2.09246458 +1
  F     0.95263597 +1  -0.70332725 +1   2.62353854 +1
 Hg     0.04382513 +1   3.52593040 +1  -1.55355347 +1
 Hg    -2.64454664 +1   3.39269289 +1  -1.71498895 +1
 Hg    -5.52359387 +1  -1.23059190 +1  -2.27009569 +1
 Hg     3.21402469 +1  -1.07691394 +1  -2.88487108 +1
  F     2.19945967 +1   3.12278794 +1  -1.76428805 +1
  F    -5.16120242 +1   3.09713250 +1  -2.07520097 +1
  F    -3.54530523 +1  -1.29573276 +1  -3.02750887 +1
  F     1.15303420 +1  -1.04148692 +1  -3.34212146 +1
 Hg    -0.10983268 +1   6.67296788 +1   0.21652165 +1
 Hg    -2.73681430 +1   6.22118321 +1  -0.03127106 +1
 Hg    -5.58166261 +1   1.67443043 +1  -0.41325391 +1
 Hg     3.13721513 +1   2.10490243 +1  -0.17999953 +1
  F     2.80811564 +1   7.86267540 +1  -0.43140927 +1
  F    -4.96146384 +1   6.66846339 +1  -0.12391797 +1
  F    -3.45871525 +1   1.89668501 +1  -0.40388508 +1
  F     1.23328941 +1   1.86680816 +1   0.68277612 +1
 Tv    11.36968163 +1   0.36216844 +1  -0.19865585 +1
 Tv    -0.06036372 +1   6.22432105 +1   4.48968003 +1
 Tv    -0.04758980 +1   6.44432083 +1  -4.05691248 +1