SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 20.044M)
                                                       Fri Feb 21 18:38:08 2020
                                                       No. of days remaining = 357

           Empirical Formula: C24 H60 O6 Cl6 Be3  =    99 atoms

 MERS=(1,1,1) PL gnorm=4
 Beryllium chloride diethyl ether solvate (ETBECL)



     HERBERTS TEST WAS SATISFIED IN BFGS
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =       -864.40719 KCAL/MOL =   -3616.67967 KJ/MOL
          H.o.F. per unit cell    =       -288.13573 KCAL, for   3 unit cells
          TOTAL ENERGY            =      -7236.03195 EV
          ELECTRONIC ENERGY       =  -21765731.33227 EV
          CORE-CORE REPULSION     =   21758495.30031 EV

          VOLUME OF UNIT CELL     =        864.597 CUBIC ANGSTROMS

          DENSITY                 =          1.315 GRAMS/CC
                              A   =         19.483 ANGSTROMS
                              B   =          7.212 ANGSTROMS
                              C   =          7.124 ANGSTROMS
                            ALPHA =        120.225 DEGREES
                            BETA  =         88.808 DEGREES
                            GAMMA =         89.669 DEGREES


          GRADIENT NORM           =          3.17173 = 0.31877 PER ATOM
          NO. OF FILLED LEVELS    =        120
          IONIZATION POTENTIAL    =         11.064706 EV
          HOMO LUMO ENERGIES (EV) =        -11.065 -0.225
          MOLECULAR WEIGHT        =        684.4889
           Pressure required to constrain translation vectors
           Tv( 100)  Pressure:   0.00 GPa
           Tv( 101)  Pressure:  -0.00 GPa
           Tv( 102)  Pressure:  -0.02 GPa
          SCF CALCULATIONS        =         64
          WALL-CLOCK TIME         = 12 MINUTES AND  9.266 SECONDS
          COMPUTATION TIME        = 15 MINUTES AND 17.661 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1) PL gnorm=4
 Beryllium chloride diethyl ether solvate (ETBECL)

 Cl     0.07186970 +1  -0.22030760 +1   0.02207178 +1
 Be     1.99543965 +1  -0.16393179 +1  -0.07204649 +1
 Cl     2.80748366 +1   1.57864687 +1  -0.20010257 +1
 Cl    -5.38400057 +1  -4.47541115 +1   1.48812440 +1
 Be    -4.92635684 +1  -2.64286046 +1   1.10732676 +1
 Cl    -4.78969261 +1  -2.19233469 +1  -0.75975910 +1
 Cl     5.77144100 +1  -0.18309399 +1  -4.51262825 +1
 Be     6.15533153 +1  -0.25501746 +1  -6.39827896 +1
 Cl     7.96108358 +1  -0.67349197 +1  -6.93294110 +1
  O     2.74605314 +1  -1.01795618 +1   1.18154735 +1
  C     2.06631997 +1  -2.29154259 +1   1.32784960 +1
  C     2.89873967 +1  -0.27601869 +1   2.41000577 +1
  C     3.10655494 +1  -3.27766073 +1   1.81468707 +1
  C     1.62954084 +1   0.40572698 +1   2.85588263 +1
  O    -5.94789390 +1  -1.52774016 +1   1.87304933 +1
  C    -6.14502398 +1  -1.96150314 +1   3.24277164 +1
  C    -7.16288642 +1  -1.23151972 +1   1.15496614 +1
  C    -6.40495815 +1  -0.71632988 +1   4.06345920 +1
  C    -7.90950193 +1  -2.46672642 +1   0.71678540 +1
  O     5.11413325 +1  -1.28801011 +1  -7.24629233 +1
  C     3.75287651 +1  -1.03775874 +1  -6.81238232 +1
  C     5.49984890 +1  -2.67765251 +1  -7.22020864 +1
  C     2.87506971 +1  -1.28156560 +1  -8.02182218 +1
  C     5.87236049 +1  -3.15512055 +1  -5.83866597 +1
  O     2.51397043 +1  -1.20432897 +1  -1.30658870 +1
  C     3.95391598 +1  -1.09308685 +1  -1.44143901 +1
  C     1.78214750 +1  -1.08584544 +1  -2.54365022 +1
  C     4.44454826 +1  -2.46450970 +1  -1.85477409 +1
  C     1.63942120 +1   0.34087006 +1  -3.01141838 +1
  O     5.57301932 +1   1.17558669 +1  -7.09601888 +1
  C     5.90803368 +1   1.16202583 +1  -8.50759125 +1
  C     5.95407701 +1   2.38558541 +1  -6.40852307 +1
  C     4.84740792 +1   1.98598005 +1  -9.21000583 +1
  C     7.42126371 +1   2.43140076 +1  -6.06542542 +1
  O    -3.56202729 +1  -2.21182546 +1   2.01310593 +1
  C    -3.15528964 +1  -0.87724305 +1   1.61331108 +1
  C    -2.50284991 +1  -3.19081985 +1   2.01308977 +1
  C    -2.56643886 +1  -0.22426681 +1   2.84493157 +1
  C    -2.15336638 +1  -3.67757952 +1   0.63011859 +1
  H     1.71243634 +1  -2.53159516 +1   0.30245656 +1
  H     1.20242464 +1  -2.17808224 +1   2.00718336 +1
  H     3.28093592 +1  -0.99524847 +1   3.16451382 +1
  H     3.70686539 +1   0.43472351 +1   2.13711032 +1
  H     4.04045093 +1  -3.19075194 +1   1.23701193 +1
  H     2.75777841 +1  -4.31377119 +1   1.68126185 +1
  H     3.34586697 +1  -3.14761402 +1   2.87786625 +1
  H     1.78561985 +1   0.92532620 +1   3.81361718 +1
  H     0.80327473 +1  -0.30631036 +1   3.00298945 +1
  H     1.28254094 +1   1.15983614 +1   2.13365612 +1
  H    -5.18094276 +1  -2.44258611 +1   3.51314323 +1
  H    -6.96411981 +1  -2.70141642 +1   3.28522135 +1
  H    -6.77662029 +1  -0.62557835 +1   0.30972449 +1
  H    -7.77158819 +1  -0.58625801 +1   1.82206721 +1
  H    -5.70519958 +1   0.09236478 +1   3.80059750 +1
  H    -6.25853457 +1  -0.92487971 +1   5.13401310 +1
  H    -7.42850116 +1  -0.33903244 +1   3.94327864 +1
  H    -7.30779516 +1  -3.11186424 +1   0.05822267 +1
  H    -8.81354155 +1  -2.18744564 +1   0.15423104 +1
  H    -8.23219787 +1  -3.07775127 +1   1.57352780 +1
  H     3.75154955 +1   0.02789387 +1  -6.50139218 +1
  H     3.51202176 +1  -1.68018565 +1  -5.94657583 +1
  H     6.34858583 +1  -2.68102049 +1  -7.93671980 +1
  H     4.65586634 +1  -3.25070721 +1  -7.65617587 +1
  H     3.24392737 +1  -0.73522979 +1  -8.90370641 +1
  H     2.80657007 +1  -2.34414689 +1  -8.28488475 +1
  H     1.84957684 +1  -0.92124038 +1  -7.84007572 +1
  H     6.75405060 +1  -2.63316461 +1  -5.43486426 +1
  H     6.11797099 +1  -4.22729862 +1  -5.85182791 +1
  H     5.05335609 +1  -3.01418442 +1  -5.11785891 +1
  H     4.30374711 +1  -0.81434456 +1  -0.42481695 +1
  H     4.20491356 +1  -0.29237573 +1  -2.15935898 +1
  H     2.30598544 +1  -1.72582719 +1  -3.28319518 +1
  H     0.81483306 +1  -1.55642171 +1  -2.26941334 +1
  H     5.53504057 +1  -2.54787152 +1  -1.72482247 +1
  H     3.99877647 +1  -3.25285660 +1  -1.22667994 +1
  H     4.22140112 +1  -2.69229560 +1  -2.90479283 +1
  H     2.61367558 +1   0.82560214 +1  -3.16983339 +1
  H     1.09172231 +1   0.38259290 +1  -3.96483792 +1
  H     1.07999571 +1   0.96158475 +1  -2.29376219 +1
  H     6.93682204 +1   1.53866158 +1  -8.64606433 +1
  H     5.86243996 +1   0.08872977 +1  -8.78588569 +1
  H     5.29336851 +1   2.34785050 +1  -5.51777983 +1
  H     5.64648551 +1   3.23124934 +1  -7.05914435 +1
  H     5.27299386 +1   2.85499237 +1  -9.73009092 +1
  H     4.29254054 +1   1.38573039 +1  -9.94696858 +1
  H     4.09778373 +1   2.36838440 +1  -8.49865326 +1
  H     7.72372764 +1   1.59324577 +1  -5.41747405 +1
  H     8.05791018 +1   2.39465426 +1  -6.96218818 +1
  H     7.66577777 +1   3.35793481 +1  -5.52475957 +1
  H    -2.45566696 +1  -0.94060932 +1   0.76088768 +1
  H    -4.10141287 +1  -0.38790528 +1   1.29719714 +1
  H    -1.64013093 +1  -2.72106622 +1   2.53037212 +1
  H    -2.93540831 +1  -3.98042279 +1   2.66228029 +1
  H    -1.57152680 +1  -0.61348634 +1   3.09421536 +1
  H    -3.21848901 +1  -0.36309279 +1   3.72276045 +1
  H    -2.46938222 +1   0.86406092 +1   2.70368135 +1
  H    -1.40175745 +1  -4.48022886 +1   0.67846161 +1
  H    -3.02503023 +1  -4.09015694 +1   0.09891662 +1
  H    -1.73917322 +1  -2.87668645 +1   0.00038832 +1
 Tv   -13.39574681 +1  -7.86013035 +1  11.76271690 +1
 Tv    -5.06619381 +1   0.99531079 +1  -5.03553664 +1
 Tv     1.18315159 +1   5.00050587 +1   4.93425706 +1