SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.055M)
                                                       Thu Feb 25 05:00:13 2021
                                                       No. of days remaining = 364

           Empirical Formula: O4 W4 Cl16  =    24 atoms

 MERS=(2,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Tungsten oxide tetrachloride (WOCl4) (ICSD 25519)
 h=-160.4 hr=jannaf


     GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =       -737.51644 KCAL/MOL =   -3085.76880 KJ/MOL
          H.o.F. per unit cell    =       -184.37911 KCAL, for 4 unit cells, unit cell = O1 W1 Cl4
          TOTAL ENERGY            =      -6232.92996 EV
          ELECTRONIC ENERGY       =  -17831756.38589 EV
          CORE-CORE REPULSION     =   17825523.45593 EV

          VOLUME OF UNIT CELL     =        190.903 CUBIC ANGSTROMS

          DENSITY                 =          5.944 GRAMS/CC
                              A   =          3.959 ANGSTROMS
                              B   =          6.920 ANGSTROMS
                              C   =          6.968 ANGSTROMS
                            ALPHA =         89.706 DEGREES
                            BETA  =         89.812 DEGREES
                            GAMMA =         89.909 DEGREES


          VOLUME OF CLUSTER       =        381.80658 ANGSTROMS**3 =  229.929 CM**3/MOLE

          GRADIENT NORM           =          3.78681 = 0.77298 PER ATOM
          NO. OF FILLED LEVELS    =         80
          IONIZATION POTENTIAL    =         10.061367 EV
          HOMO LUMO ENERGIES (EV) =        -10.061 -1.964
          MOLECULAR WEIGHT        =       1366.6456
           Pressure required to constrain translation vectors
           Tv(  25)  Pressure:  -0.01 GPa
           Tv(  26)  Pressure:   0.10 GPa
           Tv(  27)  Pressure:  -0.02 GPa
          SCF CALCULATIONS        =          1
          WALL-CLOCK TIME         =         46.717 SECONDS
          COMPUTATION TIME        =         45.029 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(2,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Tungsten oxide tetrachloride (WOCl4) (ICSD 25519)
 h=-160.4 hr=jannaf
  W    -0.49514871 +1   0.22070695 +1  -0.04841806 +1
  W    -5.82194072 +1   0.09581173 +1   0.03083525 +1
  O    -1.20640476 +1  -1.63152683 +1  -0.06964543 +1
  O    -6.53483448 +1  -1.74876862 +1   0.00814540 +1
 Cl     1.42669911 +1  -0.51928914 +1  -1.09766555 +1
 Cl    -2.43683777 +1   0.92948493 +1   0.98565325 +1
 Cl    -1.48000196 +1   0.59959168 +1  -2.10839372 +1
 Cl     0.47771383 +1  -0.18816564 +1   2.01019693 +1
 Cl    -3.88500784 +1  -0.62244416 +1  -1.00629944 +1
 Cl    -7.74660659 +1   0.83124291 +1   1.07908381 +1
 Cl    -6.79347806 +1   0.49995708 +1  -2.03022801 +1
 Cl    -4.83897931 +1  -0.28803234 +1   2.08915426 +1
  W     0.92769486 +1   3.91520160 +1  -0.01028649 +1
  W    -4.39851657 +1   3.78938480 +1   0.06375114 +1
  O     0.21319146 +1   2.06438073 +1  -0.03045636 +1
  O    -5.11038576 +1   1.94567919 +1   0.04725935 +1
 Cl     2.85030523 +1   3.17840588 +1  -1.05825904 +1
 Cl    -1.01162534 +1   4.62169042 +1   1.02971747 +1
 Cl    -0.06047834 +1   4.28980184 +1  -2.06899604 +1
 Cl     1.89956454 +1   3.50477594 +1   2.04772027 +1
 Cl    -2.46200967 +1   3.07946370 +1  -0.97550483 +1
 Cl    -6.32802273 +1   4.51887657 +1   1.10734264 +1
 Cl    -5.37347478 +1   4.19353578 +1  -1.99558061 +1
 Cl    -3.41619732 +1   3.40676243 +1   2.12241288 +1
 Tv     2.84231962 +1   7.39027320 +1   0.08124098 +1
 Tv     4.48404176 +1  -1.65777071 +1  -5.00306178 +1
 Tv     4.71591064 +1  -1.84194951 +1   4.78759831 +1