SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.055M)
                                                       Thu Feb 25 08:49:41 2021
                                                       No. of days remaining = 364

           Empirical Formula: Zr8 F32  =    40 atoms

 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Zirconium(iv) tetrafluoride (ZrF4)
 h=-456.8 hr=crc


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

          HEAT OF FORMATION       =      -3737.20874 KCAL/MOL =  -15636.48138 KJ/MOL
          H.o.F. per unit cell    =       -467.15109 KCAL, for 8 unit cells, unit cell = Zr1 F4
          TOTAL ENERGY            =     -15476.27897 EV
          ELECTRONIC ENERGY       =  -45344483.06731 EV
          CORE-CORE REPULSION     =   45329006.78833 EV

          VOLUME OF UNIT CELL     =        477.323 CUBIC ANGSTROMS

          DENSITY                 =          4.654 GRAMS/CC
                              A   =          7.723 ANGSTROMS
                              B   =          7.860 ANGSTROMS
                              C   =          7.864 ANGSTROMS
                            ALPHA =         89.993 DEGREES
                            BETA  =         90.224 DEGREES
                            GAMMA =         89.796 DEGREES


          GRADIENT NORM           =          4.68141 = 0.74020 PER ATOM
          NO. OF FILLED LEVELS    =        128
          IONIZATION POTENTIAL    =          4.880822 EV
          HOMO LUMO ENERGIES (EV) =         -4.881  8.030
          MOLECULAR WEIGHT        =       1337.7088
           Pressure required to constrain translation vectors
           Tv(  41)  Pressure:  -0.09 GPa
           Tv(  42)  Pressure:   0.08 GPa
           Tv(  43)  Pressure:   0.08 GPa
          SCF CALCULATIONS        =         19
          WALL-CLOCK TIME         =  5 MINUTES AND 47.023 SECONDS
          COMPUTATION TIME        =  5 MINUTES AND 40.937 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Zirconium(iv) tetrafluoride (ZrF4)
 h=-456.8 hr=crc
 Zr    -0.01118195 +1  -0.01450365 +1   0.01955622 +1
 Zr     3.26325933 +1  -2.87218441 +1   3.80776495 +1
 Zr     1.53269009 +1   2.03439548 +1  -3.18944717 +1
 Zr     1.54701560 +1  -3.50190252 +1  -1.49195369 +1
 Zr    -0.48176393 +1  -3.39328933 +1   2.06406913 +1
 Zr    -2.20035075 +1  -4.04419431 +1  -3.21850418 +1
 Zr    -2.21271217 +1   1.48860192 +1  -4.91823396 +1
  F    -1.08798264 +1  -0.28250590 +1  -5.29969364 +1
  F     4.75650514 +1  -1.11399943 +1   0.89595187 +1
  F     2.38092672 +1  -2.25129812 +1  -2.97012075 +1
  F     1.25477509 +1   0.87950416 +1  -1.44532935 +1
  F     0.40465176 +1  -1.74390789 +1  -1.11567258 +1
  F     1.49386665 +1   0.10066256 +1  -4.08667498 +1
  F     3.85252282 +1   1.24432297 +1  -0.24578597 +1
  F    -1.98437103 +1  -2.90542094 +1  -4.98315035 +1
  F     3.57608293 +1   2.59435498 +1   2.02379588 +1
  F    -1.78712670 +1   3.55808595 +1  -5.23847067 +1
  F    -0.40791524 +1   0.51861663 +1   2.05024359 +1
  F     0.90957695 +1  -3.77839988 +1   0.48955485 +1
  F     0.97484167 +1   3.95263693 +1  -3.94327815 +1
  F    -0.61100283 +1   1.99662634 +1   0.09263079 +1
  F    -3.24913447 +1  -4.39273276 +1  -1.43284271 +1
  F     2.36038742 +1   0.91299955 +1   3.34386689 +1
  F    -0.26588134 +1   1.74183921 +1  -4.20942688 +1
  F    -0.39595750 +1  -3.74518700 +1  -2.21433342 +1
  F     1.40194282 +1  -3.29929666 +1   2.96037485 +1
  F     1.85300127 +1   0.41513712 +1   0.85847804 +1
  F    -1.21978227 +1   0.24583459 +1  -1.72931346 +1
  F    -2.47645426 +1  -4.13131876 +1   2.33962307 +1
  F     3.46954449 +1   1.19212952 +1  -2.84439399 +1
  F     2.80572936 +1  -2.20801021 +1  -0.34290995 +1
  F    -2.02170502 +1  -0.69208448 +1   0.30874627 +1
  F    -1.67520832 +1  -3.18627217 +1   0.29981767 +1
  F     2.81834673 +1   3.35871724 +1  -2.09894484 +1
  F     3.46561611 +1  -4.36844395 +1  -1.09481449 +1
  F     2.93944131 +1  -1.25295407 +1   2.52904602 +1
  F     0.11749006 +1   2.95540084 +1  -1.96185296 +1
  F     0.32021132 +1  -1.61801265 +1   1.31324913 +1
  F    -2.49858502 +1   2.59904354 +1  -3.17401422 +1
 Zr     3.73439094 +1   0.51693027 +1   1.75682356 +1
 Tv     6.95042406 +1   0.99917974 +1   3.21539831 +1
 Tv     1.70974077 +1  -7.56435757 +1  -1.27782422 +1
 Tv     2.95797095 +1   1.85776022 +1  -7.04523576 +1