SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.055M)
                                                       Thu Feb 25 06:27:28 2021
                                                       No. of days remaining = 364

           Empirical Formula: O12 V12 Cl12  =    36 atoms

 MERS=(1,3,2)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Vanadium(iii) oxychloride (VOCl) (ICSD 1981)
 h=-145.0 HR=crc


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

          HEAT OF FORMATION       =      -1624.56384 KCAL/MOL =   -6797.17511 KJ/MOL
          H.o.F. per unit cell    =       -135.38032 KCAL, for 12 unit cells, unit cell = O1 V1 Cl1
          TOTAL ENERGY            =      -8291.56763 EV
          ELECTRONIC ENERGY       =  -31517936.20838 EV
          CORE-CORE REPULSION     =   31509644.64075 EV

          VOLUME OF UNIT CELL     =         81.091 CUBIC ANGSTROMS

          DENSITY                 =          4.194 GRAMS/CC
                              A   =          6.658 ANGSTROMS
                              B   =          3.065 ANGSTROMS
                              C   =          3.974 ANGSTROMS
                            ALPHA =         90.054 DEGREES
                            BETA  =         89.931 DEGREES
                            GAMMA =         89.920 DEGREES


          VOLUME OF CLUSTER       =        486.54840 ANGSTROMS**3 =  293.006 CM**3/MOLE

          GRADIENT NORM           =          4.74892 = 0.79149 PER ATOM
          NO. OF FILLED LEVELS    =        108
          IONIZATION POTENTIAL    =          8.347999 EV
          HOMO LUMO ENERGIES (EV) =         -8.348 -2.461
          MOLECULAR WEIGHT        =       1228.7268
           Pressure required to constrain translation vectors
           Tv(  37)  Pressure:  -0.05 GPa
           Tv(  38)  Pressure:   0.02 GPa
           Tv(  39)  Pressure:   0.18 GPa
          SCF CALCULATIONS        =          3
          WALL-CLOCK TIME         =  2 MINUTES AND 15.248 SECONDS
          COMPUTATION TIME        =  2 MINUTES AND 13.037 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,3,2)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Vanadium(iii) oxychloride (VOCl) (ICSD 1981)
 h=-145.0 HR=crc
  V    -0.22485980 +1  -0.11348641 +1  -0.07767450 +1
  V    -1.83813910 +1   2.26896421 +1  -0.61566339 +1
 Cl     1.67374523 +1   1.09117716 +1  -0.15045704 +1
 Cl    -3.73539570 +1   1.06338381 +1  -0.53946241 +1
  O    -1.06792900 +1   1.39355661 +1   1.00472800 +1
  O    -0.99205070 +1   0.76283389 +1  -1.69409347 +1
  V    -1.00210980 +1  -2.85690290 +1  -1.19924931 +1
  V    -2.61029897 +1  -0.47294652 +1  -1.73894140 +1
 Cl     0.89881462 +1  -1.65590645 +1  -1.27309064 +1
 Cl    -4.50941261 +1  -1.67911336 +1  -1.66514961 +1
  O    -1.84122444 +1  -1.35109813 +1  -0.12159997 +1
  O    -1.76776557 +1  -1.98123203 +1  -2.81821648 +1
  V    -1.77587186 +1  -5.60013715 +1  -2.32412290 +1
  V    -3.38532915 +1  -3.21626734 +1  -2.86391464 +1
 Cl     0.12296022 +1  -4.39677475 +1  -2.39967977 +1
 Cl    -5.28431050 +1  -4.41927765 +1  -2.79375859 +1
  O    -2.61813968 +1  -4.09607753 +1  -1.24529514 +1
  O    -2.54005385 +1  -4.72370515 +1  -3.94089817 +1
  V     1.00946040 +1  -1.83798946 +1   3.28961471 +1
  V    -0.60108671 +1   0.54684659 +1   2.75001728 +1
 Cl     2.90840991 +1  -0.63402539 +1   3.21832661 +1
 Cl    -2.50072703 +1  -0.65517828 +1   2.82516073 +1
  O     0.16520621 +1  -0.33059623 +1   4.36684000 +1
  O     0.24083607 +1  -0.95847287 +1   1.67123006 +1
  V     0.23256150 +1  -4.58047222 +1   2.16541620 +1
  V    -1.37529147 +1  -2.19567683 +1   1.62553486 +1
 Cl     2.13259973 +1  -3.37480034 +1   2.09042619 +1
 Cl    -3.27520329 +1  -3.39760764 +1   1.69870429 +1
  O    -0.60940530 +1  -3.07201398 +1   3.24354015 +1
  O    -0.53620543 +1  -3.70127438 +1   0.54695308 +1
  V    -0.53808283 +1  -7.32297903 +1   1.04116898 +1
  V    -2.15051042 +1  -4.93976249 +1   0.50094752 +1
 Cl     1.35814956 +1  -6.11676740 +1   0.96495171 +1
 Cl    -4.04902260 +1  -6.14332671 +1   0.57612278 +1
  O    -1.38339037 +1  -5.81724050 +1   2.11930339 +1
  O    -1.30722032 +1  -6.44555355 +1  -0.57922888 +1
 Tv     6.10480711 +1  -0.67894588 +1  -2.56860611 +1
 Tv    -2.32097117 +1  -8.23118624 +1  -3.37383425 +1
 Tv     2.45893715 +1  -3.44313925 +1   6.72927133 +1