SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.055M)
                                                       Wed Feb 24 13:40:15 2021
                                                       No. of days remaining = 365

           Empirical Formula: Cl24 P8  =    32 atoms

 MERS=(2,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Phosphorus trichloride (PCl3)



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

          HEAT OF FORMATION       =       -778.91523 KCAL/MOL =   -3258.98133 KJ/MOL
          H.o.F. per unit cell    =        -97.36440 KCAL, for 8 unit cells, unit cell = Cl3 P1
          TOTAL ENERGY            =      -7833.57123 EV
          ELECTRONIC ENERGY       =  -14932426.89424 EV
          CORE-CORE REPULSION     =   14924593.32300 EV

          VOLUME OF UNIT CELL     =        386.748 CUBIC ANGSTROMS

          DENSITY                 =          2.359 GRAMS/CC
                              A   =          5.686 ANGSTROMS
                              B   =          8.093 ANGSTROMS
                              C   =          8.410 ANGSTROMS
                            ALPHA =         89.834 DEGREES
                            BETA  =         92.069 DEGREES
                            GAMMA =         90.829 DEGREES


          VOLUME OF CLUSTER       =        773.49606 ANGSTROMS**3 =  465.810 CM**3/MOLE

          GRADIENT NORM           =          4.94065 = 0.87339 PER ATOM
          NO. OF FILLED LEVELS    =        104
          IONIZATION POTENTIAL    =          9.526239 EV
          HOMO LUMO ENERGIES (EV) =         -9.526 -1.392
          MOLECULAR WEIGHT        =       1098.6621
           Pressure required to constrain translation vectors
           Tv(  33)  Pressure:  -0.01 GPa
           Tv(  34)  Pressure:   0.03 GPa
           Tv(  35)  Pressure:  -0.04 GPa
          SCF CALCULATIONS        =         10
          WALL-CLOCK TIME         =  8 MINUTES AND  7.621 SECONDS
          COMPUTATION TIME        =  8 MINUTES AND  1.698 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(2,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Phosphorus trichloride (PCl3)

 Cl    -0.13708628 +1   0.31946591 +1   0.28748346 +1
 Cl    -1.42914569 +1  -0.68998496 +1  -4.61718663 +1
 Cl    -4.42251305 +1  -3.08079735 +1   2.36120685 +1
 Cl     0.83896196 +1  -2.30655008 +1   2.58463249 +1
 Cl    -2.20196715 +1  -3.18597836 +1   0.24000520 +1
 Cl    -0.87711323 +1  -2.18069973 +1   5.13134206 +1
 Cl     2.06595882 +1   0.25794331 +1  -1.85230186 +1
 Cl    -3.15248074 +1  -0.49180117 +1  -2.07702042 +1
 Cl     1.22706270 +1  -2.36274635 +1  -0.43643016 +1
 Cl    -2.12085296 +1   2.07707753 +1  -3.44958815 +1
 Cl    -3.50950258 +1  -0.47812341 +1   0.96363640 +1
 Cl    -0.15690863 +1  -4.91684780 +1   3.90496247 +1
  P     0.49567172 +1  -0.73305017 +1  -1.23892346 +1
  P    -2.90867474 +1   0.32973462 +1  -3.83779250 +1
  P    -2.82266164 +1  -2.12702020 +1   1.76516267 +1
  P     0.60991774 +1  -3.16684815 +1   4.32648324 +1
 Cl    -0.09729378 +1   6.01556047 +1  -0.23921156 +1
 Cl    -1.41951663 +1   5.00920988 +1  -5.11561119 +1
 Cl    -4.35690410 +1   2.56212571 +1   1.87056038 +1
 Cl     0.86159223 +1   3.31958398 +1   2.09265385 +1
 Cl    -2.15469918 +1   2.51391393 +1  -0.27181693 +1
 Cl    -0.86282715 +1   3.52527275 +1   4.62814762 +1
 Cl     2.13418827 +1   5.90951035 +1  -2.34801552 +1
 Cl    -3.12872525 +1   5.13957049 +1  -2.56524870 +1
 Cl     1.22958828 +1   3.30971042 +1  -0.93907349 +1
 Cl    -2.12460570 +1   7.74572517 +1  -3.88647986 +1
 Cl    -3.53022122 +1   5.18809906 +1   0.45554224 +1
 Cl    -0.17941340 +1   0.75257719 +1   3.46457628 +1
  P     0.53671705 +1   4.94994321 +1  -1.75399348 +1
  P    -2.90113919 +1   6.00036271 +1  -4.30728993 +1
  P    -2.79111244 +1   3.56078844 +1   1.25654854 +1
  P     0.61299352 +1   2.49886803 +1   3.85266266 +1
 Tv     0.05382773 +1  11.33327205 +1  -0.94386219 +1
 Tv     5.21096227 +1  -0.65513696 +1  -6.15757878 +1
 Tv     6.44109377 +1   0.11494959 +1   5.40662066 +1