SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.053M)
                                                       Wed Feb 24 04:40:33 2021
                                                       No. of days remaining = 363

           Empirical Formula: Cr8 Li16 F48  =    72 atoms

 MERS=(2,2,1) UHF  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Li2CrF6



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

          HEAT OF FORMATION       =      -4748.47297 KCAL/MOL =  -19867.61092 KJ/MOL
          H.o.F. per unit cell    =       -593.55912 KCAL, for 8 unit cells, unit cell = Cr1 Li2 F6
          TOTAL ENERGY            =     -24717.73817 EV
          ELECTRONIC ENERGY       =  -79316694.17786 EV
          CORE-CORE REPULSION     =   79291976.43969 EV

          VOLUME OF UNIT CELL     =        162.975 CUBIC ANGSTROMS

          DENSITY                 =          3.665 GRAMS/CC
                              A   =          4.162 ANGSTROMS
                              B   =          3.888 ANGSTROMS
                              C   =         10.999 ANGSTROMS
                            ALPHA =         93.888 DEGREES
                            BETA  =         67.011 DEGREES
                            GAMMA =         87.514 DEGREES


          VOLUME OF CLUSTER       =        651.90110 ANGSTROMS**3 =  392.584 CM**3/MOLE

          GRADIENT NORM           =          4.92663 = 0.58061 PER ATOM
          (SZ)                    =          0.000000
          (S**2)                  =          3.228937
          NO. OF ALPHA ELECTRONS  =        200
          NO. OF BETA  ELECTRONS  =        200
          IONIZATION POTENTIAL    =          8.167330 EV
          ALPHA SOMO LUMO (EV)    =         -8.191 -0.894
          BETA  SOMO LUMO (EV)    =         -8.167 -0.889
          MOLECULAR WEIGHT        =       1438.9312
           Pressure required to constrain translation vectors
           Tv(  73)  Pressure:  -0.03 GPa
           Tv(  74)  Pressure:   0.04 GPa
           Tv(  75)  Pressure:  -0.06 GPa
          SCF CALCULATIONS        =        127
          WALL-CLOCK TIME         =  1 HOUR  3 MINUTES AND 39.841 SECONDS
          COMPUTATION TIME        =  1 HOUR  3 MINUTES AND 10.989 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(2,2,1) UHF  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Li2CrF6

 Cr     1.32131513 +1  -0.46093507 +1  -0.02574392 +1
 Li    -2.08061340 +1   0.69013692 +1  -0.09116856 +1
 Li    -2.87231074 +1   2.50698633 +1   2.14608097 +1
 Li    -1.24873161 +1  -2.88756392 +1   0.61356250 +1
 Li    -3.81008462 +1   5.72513193 +1   1.79793092 +1
  F    -4.65648439 +1   3.73765243 +1  -0.22721046 +1
  F     1.27299148 +1  -0.08486497 +1  -1.81701971 +1
  F    -1.43234092 +1   3.89846491 +1  -0.30583436 +1
  F     1.15187654 +1  -0.94863684 +1   1.70787815 +1
  F    -2.08331805 +1   2.29328624 +1  -1.61258549 +1
  F    -0.26693191 +1   0.35062675 +1  -0.32759263 +1
  F    -3.23317841 +1   5.39799064 +1   0.06683940 +1
  F     2.54271630 +1  -1.64556103 +1   0.17089930 +1
  F    -2.82413237 +1   2.39425832 +1   0.36926993 +1
  F     1.62338329 +1   1.24611510 +1  -0.04800335 +1
  F    -4.01928177 +1   4.87648904 +1  -1.92512912 +1
  F     0.49766607 +1  -2.06708141 +1  -0.31722231 +1
 Cr    -3.04665967 +1   3.73042734 +1  -0.97892819 +1
 Cr     2.98559148 +1  -0.05296700 +1  -2.86052593 +1
 Li    -0.57904510 +1   0.94611540 +1  -2.34810801 +1
 Li    -0.08274526 +1   2.42036572 +1   0.79557604 +1
 Li     0.27215484 +1  -2.90334333 +1  -2.55924072 +1
 Li    -1.41929263 +1   6.43038674 +1   0.12649486 +1
  F    -1.84769785 +1   4.40414305 +1  -2.47879726 +1
  F     4.14566728 +1  -1.01424038 +1  -3.83474149 +1
  F     1.65814207 +1   3.73214530 +1  -2.31275360 +1
  F     3.31400203 +1   1.02282637 +1  -1.51366871 +1
  F    -0.13594138 +1   2.71343730 +1  -3.21398072 +1
  F     2.07158542 +1   1.45804630 +1  -3.22062049 +1
  F    -0.52924403 +1   5.71325515 +1  -1.42821992 +1
  F     3.73890217 +1  -1.40287542 +1  -1.81603096 +1
  F     0.14791858 +1   2.65684914 +1  -1.13986943 +1
  F     4.16479648 +1   1.31524960 +1  -3.49519338 +1
  F    -0.01615362 +1   5.37469394 +1  -3.47004621 +1
  F     2.18154841 +1  -1.65383804 +1  -3.25942069 +1
 Cr    -0.09641588 +1   4.12816723 +1  -2.08785077 +1
 Cr     2.34392658 +1   0.17613344 +1   2.94849678 +1
 Li    -0.80970043 +1   1.78667625 +1   3.52133861 +1
 Li     0.11464605 +1   3.47898313 +1   6.26295891 +1
 Li    -0.13736703 +1  -2.16202005 +1   3.03080765 +1
 Li    -1.11727408 +1   6.93917228 +1   5.77574974 +1
  F    -2.35314561 +1   5.24356285 +1   3.05463857 +1
  F     2.97835264 +1   0.26920946 +1   1.28611854 +1
  F     1.21149063 +1   4.62788524 +1   2.96472044 +1
  F     2.74902965 +1   0.26301109 +1   4.70082714 +1
  F    -0.56924809 +1   3.41098557 +1   2.30028740 +1
  F     1.25443894 +1   1.30341470 +1   2.08346565 +1
  F    -0.87149067 +1   6.60492577 +1   3.84356153 +1
  F     3.89869849 +1  -0.86587213 +1   3.27460609 +1
  F    -0.07802717 +1   3.67692553 +1   4.33985082 +1
  F     3.17892242 +1   1.88719371 +1   2.87233196 +1
  F    -0.66272758 +1   6.03007173 +1   1.81327674 +1
  F     1.95155695 +1  -1.43098679 +1   3.69092550 +1
 Cr    -0.55666348 +1   4.98349233 +1   3.23567242 +1
 Cr     6.87761444 +1   0.59685508 +1   0.04136603 +1
 Li     3.71538978 +1   1.96591223 +1   0.05519046 +1
 Li     2.38635951 +1   3.38696684 +1   1.97019418 +1
 Li     4.51116015 +1  -1.63310275 +1   0.06216267 +1
 Li     2.52295066 +1   7.29945612 +1   1.42399605 +1
  F     1.09907323 +1   4.63895895 +1  -0.39011159 +1
  F     6.81299374 +1   1.43174332 +1  -1.54340780 +1
  F     4.33067076 +1   5.45174206 +1  -0.55250804 +1
  F     5.73262155 +1  -0.30859036 +1   1.04736474 +1
  F     3.80192233 +1   3.69779107 +1  -1.72950145 +1
  F     5.62403482 +1   1.98589668 +1   0.13034113 +1
  F     2.19603776 +1   6.49609937 +1  -0.08450850 +1
  F     7.76890292 +1  -0.89058516 +1   0.28959314 +1
  F     3.18814064 +1   3.73189546 +1   0.34539968 +1
  F     7.74099098 +1   2.15269808 +1   0.36848770 +1
  F     1.59134838 +1   6.01722576 +1  -2.04705490 +1
  F     6.04151941 +1  -0.80420115 +1  -0.94279016 +1
 Cr     2.70216398 +1   4.96693095 +1  -1.01375938 +1
 Tv     6.00810749 +1   0.52438824 +1  -5.73634990 +1
 Tv     5.34225717 +1   1.99052866 +1   5.28787176 +1
 Tv     4.70108531 +1  -9.69786010 +1  -2.19556283 +1