SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 20.056M)
                                                       Sat Mar  7 12:00:49 2020
                                                       No. of days remaining = 355

           Empirical Formula: V18 Cl36  =    54 atoms

 RELSCF=100 MERS=(3,3,2) GNORM=4
 Vanadium(ii) dichloride (VCl2)
 h=-109.3 hr=guess


     HERBERTS TEST WAS SATISFIED IN BFGS
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =      -1779.85024 KCAL/MOL =   -7446.89340 KJ/MOL
          H.o.F. per unit cell    =        -98.88057 KCAL, for  18 unit cells
          TOTAL ENERGY            =     -11922.12031 EV
          ELECTRONIC ENERGY       =  -46265953.43665 EV
          CORE-CORE REPULSION     =   46254031.31634 EV

          VOLUME OF UNIT CELL     =         54.907 CUBIC ANGSTROMS

          DENSITY                 =          3.685 GRAMS/CC
                              A   =          3.031 ANGSTROMS
                              B   =          3.052 ANGSTROMS
                              C   =          6.878 ANGSTROMS
                            ALPHA =         96.882 DEGREES
                            BETA  =         89.583 DEGREES
                            GAMMA =        119.440 DEGREES


          VOLUME OF CLUSTER       =        988.31739 ANGSTROMS**3 =  595.178 CM**3/MOLE

          GRADIENT NORM           =          3.66448 = 0.49867 PER ATOM
          NO. OF FILLED LEVELS    =        171
          IONIZATION POTENTIAL    =          7.251682 EV
          HOMO LUMO ENERGIES (EV) =         -7.252 -5.089
          MOLECULAR WEIGHT        =       2193.2550
           Pressure required to constrain translation vectors
           Tv(  55)  Pressure:  -0.06 GPa
           Tv(  56)  Pressure:   0.04 GPa
           Tv(  57)  Pressure:  -0.01 GPa
          SCF CALCULATIONS        =         20
          WALL-CLOCK TIME         = 19 MINUTES AND 19.570 SECONDS
          COMPUTATION TIME        = 26 MINUTES AND 30.710 SECONDS


          FINAL GEOMETRY OBTAINED
 RELSCF=100 MERS=(3,3,2) GNORM=4
 Vanadium(ii) dichloride (VCl2)
 h=-109.3 hr=guess
  V    -0.22754078 +1   0.26688118 +1  -0.45310094 +1
 Cl    -1.95148120 +1  -1.28627335 +1  -0.51238448 +1
 Cl     0.35760297 +1  -0.13363517 +1   1.73370627 +1
  V     0.91815898 +1  -0.81891461 +1  -3.04651772 +1
 Cl    -0.80510571 +1  -2.38065933 +1  -3.10610446 +1
 Cl     1.50250906 +1  -1.23101748 +1  -0.85479961 +1
  V     2.05031066 +1  -1.91066870 +1  -5.62514213 +1
 Cl     0.32311994 +1  -3.47432362 +1  -5.70364911 +1
 Cl     2.64608336 +1  -2.31342684 +1  -3.42423291 +1
  V    -0.25090342 +1   3.28419324 +1   0.03253439 +1
 Cl    -1.97586817 +1   1.73418785 +1  -0.05659984 +1
 Cl     0.38009624 +1   2.88320110 +1   2.24134314 +1
  V     0.88837706 +1   2.19441320 +1  -2.56309960 +1
 Cl    -0.83084187 +1   0.65817293 +1  -2.65235082 +1
 Cl     1.51117900 +1   1.79928630 +1  -0.35728117 +1
  V     2.02689885 +1   1.10259761 +1  -5.14334956 +1
 Cl     0.30072421 +1  -0.43315457 +1  -5.23236341 +1
 Cl     2.67419484 +1   0.71842883 +1  -2.93989139 +1
  V    -0.27862418 +1   6.26117606 +1   0.52600486 +1
 Cl    -2.02968012 +1   4.75371358 +1   0.41303307 +1
 Cl     0.35020582 +1   5.89198634 +1   2.73950075 +1
  V     0.86233113 +1   5.16953084 +1  -2.06658340 +1
 Cl    -0.90021004 +1   3.66118310 +1  -2.18728339 +1
 Cl     1.50317012 +1   4.81304593 +1   0.13428750 +1
  V     1.99415774 +1   4.07997276 +1  -4.64793086 +1
 Cl     0.21919989 +1   2.56845901 +1  -4.77567838 +1
 Cl     2.64309548 +1   3.70215483 +1  -2.45252279 +1
  V     5.85115453 +1  -0.24987177 +1   2.45061609 +1
 Cl     4.09991242 +1  -1.78440205 +1   2.33269910 +1
 Cl     6.51432830 +1  -0.61262532 +1   4.68020885 +1
  V     6.99983824 +1  -1.34176529 +1  -0.14420261 +1
 Cl     5.23572665 +1  -2.88052245 +1  -0.25511873 +1
 Cl     7.59842864 +1  -1.71331273 +1   2.08009498 +1
  V     8.15794284 +1  -2.42917068 +1  -2.72160799 +1
 Cl     6.43117944 +1  -3.95007283 +1  -2.84505411 +1
 Cl     8.79016715 +1  -2.79559617 +1  -0.51766797 +1
  V     5.82781222 +1   2.78968596 +1   2.92357261 +1
 Cl     4.10499672 +1   1.23042585 +1   2.82317710 +1
 Cl     6.45693767 +1   2.39791856 +1   5.13878604 +1
  V     6.97892452 +1   1.69653001 +1   0.33648564 +1
 Cl     5.24520106 +1   0.13844138 +1   0.23701305 +1
 Cl     7.55433996 +1   1.31756599 +1   2.55952768 +1
  V     8.13039053 +1   0.60670138 +1  -2.25637770 +1
 Cl     6.41615343 +1  -0.95421896 +1  -2.36432208 +1
 Cl     8.72698017 +1   0.21967862 +1  -0.05654090 +1
  V     5.79662614 +1   5.80450290 +1   3.39714157 +1
 Cl     4.06629607 +1   4.25523103 +1   3.28222910 +1
 Cl     6.44975187 +1   5.41661146 +1   5.61986397 +1
  V     6.95343130 +1   4.71426220 +1   0.81568562 +1
 Cl     5.21404652 +1   3.16502841 +1   0.72990636 +1
 Cl     7.55343245 +1   4.32760499 +1   3.04655287 +1
  V     8.10874535 +1   3.62275299 +1  -1.77466114 +1
 Cl     6.40217328 +1   2.06641516 +1  -1.88772783 +1
 Cl     8.72877820 +1   3.24737165 +1   0.44382386 +1
 Tv     3.42305049 +1  -3.26623138 +1  -7.76420317 +1
 Tv    -0.07624486 +1   9.04235876 +1   1.43208109 +1
 Tv    11.98849815 +1  -2.55670994 +1   6.24363647 +1