SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.053M)
                                                       Tue Feb 23 07:48:34 2021
                                                       No. of days remaining = 364

           Empirical Formula: B8 Cl24  =    32 atoms

 MERS=(2,2,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Boron trichloride (BCl3) (ICSD 27869)
 h=-97 hr=guess


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

          HEAT OF FORMATION       =       -914.31141 KCAL/MOL =   -3825.47893 KJ/MOL
          H.o.F. per unit cell    =       -114.28893 KCAL, for 8 unit cells, unit cell = B1 Cl3
          TOTAL ENERGY            =      -6886.28812 EV
          ELECTRONIC ENERGY       =  -31201311.22678 EV
          CORE-CORE REPULSION     =   31194424.93866 EV

          VOLUME OF UNIT CELL     =        159.945 CUBIC ANGSTROMS

          DENSITY                 =          2.433 GRAMS/CC
                              A   =          5.898 ANGSTROMS
                              B   =          5.603 ANGSTROMS
                              C   =          8.252 ANGSTROMS
                            ALPHA =        110.126 DEGREES
                            BETA  =         43.090 DEGREES
                            GAMMA =         89.523 DEGREES


          VOLUME OF CLUSTER       =        639.78035 ANGSTROMS**3 =  385.284 CM**3/MOLE

          GRADIENT NORM           =         26.61355 = 4.70465 PER ATOM
          NO. OF FILLED LEVELS    =         96
          IONIZATION POTENTIAL    =         11.047809 EV
          HOMO LUMO ENERGIES (EV) =        -11.048 -1.878
          MOLECULAR WEIGHT        =        937.3520
           Pressure required to constrain translation vectors
           Tv(  33)  Pressure:  -0.16 GPa
           Tv(  34)  Pressure:   0.60 GPa
           Tv(  35)  Pressure:   1.73 GPa
          SCF CALCULATIONS        =         24
          WALL-CLOCK TIME         = 16 MINUTES AND 19.635 SECONDS
          COMPUTATION TIME        = 16 MINUTES AND 11.267 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(2,2,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Boron trichloride (BCl3) (ICSD 27869)
 h=-97 hr=guess
  B     0.01148990 +1  -0.07575939 +1  -0.28751781 +1
  B    -3.37505089 +1   2.89505846 +1   0.74084394 +1
 Cl    -0.00888326 +1   1.63684496 +1  -0.24274009 +1
 Cl    -2.28294609 +1   3.73346285 +1   1.77215690 +1
 Cl     1.11696753 +1  -0.95292013 +1   0.69278402 +1
 Cl    -3.35025495 +1   1.18234813 +1   0.69057749 +1
 Cl    -1.07697811 +1  -0.91536297 +1  -1.32165388 +1
 Cl    -4.48340156 +1   3.77071191 +1  -0.23684625 +1
  B     4.02893615 +1  -0.13042897 +1  -4.62629776 +1
  B     0.63815683 +1   2.83971386 +1  -3.59873712 +1
 Cl     4.00484178 +1   1.58190639 +1  -4.57249421 +1
 Cl     1.72533235 +1   3.67973028 +1  -2.56369326 +1
 Cl     5.13617421 +1  -1.00914418 +1  -3.65142751 +1
 Cl     0.66310071 +1   1.12695471 +1  -3.64446866 +1
 Cl     2.93527262 +1  -0.96470474 +1  -5.65842499 +1
 Cl    -0.46588295 +1   3.71424759 +1  -4.58196306 +1
  B    -3.55748783 +1  -2.89132366 +1  -3.59587316 +1
  B    -6.94062707 +1   0.08756212 +1  -2.56995105 +1
 Cl    -3.57743749 +1  -1.17937795 +1  -3.55443801 +1
 Cl    -5.85239857 +1   0.92656204 +1  -1.53698345 +1
 Cl    -2.45147407 +1  -3.76561593 +1  -2.61305834 +1
 Cl    -6.91889834 +1  -1.62425623 +1  -2.61837899 +1
 Cl    -4.64272043 +1  -3.73226282 +1  -4.63110129 +1
 Cl    -8.04556095 +1   0.96532218 +1  -3.55029930 +1
  B     0.46918227 +1  -2.93796508 +1  -7.93569984 +1
  B    -2.91972809 +1   0.04032924 +1  -6.90479266 +1
 Cl     0.44225204 +1  -1.22631614 +1  -7.88295479 +1
 Cl    -1.83167271 +1   0.87661125 +1  -5.86986118 +1
 Cl     1.57966291 +1  -3.81543578 +1  -6.96277197 +1
 Cl    -2.90023172 +1  -1.67130207 +1  -6.95349959 +1
 Cl    -0.62651317 +1  -3.77330126 +1  -8.96393636 +1
 Cl    -4.02231258 +1   0.92113180 +1  -7.88459801 +1
 Tv     7.98386514 +1  -0.09609535 +1  -8.68188735 +1
 Tv    -7.12012037 +1  -5.58255541 +1  -6.61270107 +1
 Tv     7.68272864 +1  -2.80665148 +1  -1.09095024 +1