SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.055M)
                                                       Wed Feb 24 18:32:21 2021
                                                       No. of days remaining = 365

           Empirical Formula: Sc8 F24  =    32 atoms

 MERS=(2,2,2)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Scandium(iii) trifluoride (ScF3)



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

          HEAT OF FORMATION       =      -2746.67411 KCAL/MOL =  -11492.08449 KJ/MOL
          H.o.F. per unit cell    =       -343.33426 KCAL, for 8 unit cells, unit cell = Sc1 F3
          TOTAL ENERGY            =     -11566.13186 EV
          ELECTRONIC ENERGY       =  -15517372.64506 EV
          CORE-CORE REPULSION     =   15505806.51320 EV

          VOLUME OF UNIT CELL     =         86.128 CUBIC ANGSTROMS

          DENSITY                 =          1.966 GRAMS/CC
                              A   =          4.417 ANGSTROMS
                              B   =          4.415 ANGSTROMS
                              C   =          4.417 ANGSTROMS
                            ALPHA =         90.104 DEGREES
                            BETA  =         89.965 DEGREES
                            GAMMA =         89.918 DEGREES


          VOLUME OF CLUSTER       =        689.02596 ANGSTROMS**3 =  414.941 CM**3/MOLE

          GRADIENT NORM           =          3.64964 = 0.64517 PER ATOM
          NO. OF FILLED LEVELS    =         96
          IONIZATION POTENTIAL    =         13.776424 EV
          HOMO LUMO ENERGIES (EV) =        -13.776 -1.094
          MOLECULAR WEIGHT        =        815.6088
           Pressure required to constrain translation vectors
           Tv(  33)  Pressure:  -0.08 GPa
           Tv(  34)  Pressure:   0.07 GPa
           Tv(  35)  Pressure:  -0.10 GPa
          SCF CALCULATIONS        =          5
          WALL-CLOCK TIME         =         44.906 SECONDS
          COMPUTATION TIME        =         44.179 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(2,2,2)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Scandium(iii) trifluoride (ScF3)

 Sc    -0.32099596 +1   0.11646792 +1  -0.28122276 +1
  F     0.64732221 +1  -1.86298290 +1  -0.25439743 +1
  F     1.64387499 +1   1.12343297 +1  -0.28580420 +1
  F    -0.31225810 +1   0.11249578 +1   1.92824730 +1
 Sc    -0.31821065 +1   0.10027386 +1   4.13674223 +1
  F     0.64941996 +1  -1.88378713 +1   4.16610030 +1
  F     1.64537658 +1   1.10915232 +1   4.13163493 +1
  F    -0.31125278 +1   0.11340927 +1   6.34556534 +1
 Sc     1.62559933 +1  -3.84667163 +1  -0.22279605 +1
  F     2.63710462 +1  -5.80845539 +1  -0.23967989 +1
  F     3.58976462 +1  -2.83550429 +1  -0.21895105 +1
  F     1.61964087 +1  -3.86724264 +1   1.98445695 +1
 Sc     1.61385391 +1  -3.87079621 +1   4.19418924 +1
  F     2.62213167 +1  -5.82914770 +1   4.18010641 +1
  F     3.58771092 +1  -2.87499828 +1   4.20176418 +1
  F     1.61591493 +1  -3.86745129 +1   6.40144149 +1
 Sc     3.61506758 +1   2.12436379 +1  -0.27436921 +1
  F     4.58247971 +1   0.13913461 +1  -0.25024974 +1
  F     5.58285301 +1   3.12594060 +1  -0.27826600 +1
  F     3.63265606 +1   2.12603576 +1   1.93464537 +1
 Sc     3.61613742 +1   2.10944286 +1   4.14326925 +1
  F     4.56585148 +1   0.11505193 +1   4.17259869 +1
  F     5.58860725 +1   3.09801285 +1   4.14206883 +1
  F     3.63067611 +1   2.12682831 +1   6.35218521 +1
 Sc     5.56135029 +1  -1.83989131 +1  -0.21924161 +1
  F     6.57598698 +1  -3.80240481 +1  -0.23393528 +1
  F     7.52827258 +1  -0.83562144 +1  -0.20808109 +1
  F     5.55671380 +1  -1.85278448 +1   1.98811455 +1
 Sc     5.54866117 +1  -1.86189329 +1   4.19815553 +1
  F     6.57432379 +1  -3.81666882 +1   4.18418511 +1
  F     7.51548080 +1  -0.85307420 +1   4.21087016 +1
  F     5.55957304 +1  -1.85552309 +1   6.40528183 +1
 Tv    -0.01013067 +1   0.00724716 +1   8.83348416 +1
 Tv     3.97895565 +1  -7.88198020 +1   0.02365689 +1
 Tv     7.87914518 +1   3.99552456 +1   0.01118749 +1