SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 20.046M)
                                                       Tue Feb 25 08:51:00 2020
                                                       No. of days remaining = 355

           Empirical Formula: O48 Fe8 S12  =    68 atoms

 MERS=(1,1,1) PL GNORM=4 UHF MS=20
 Iron(iii) sulfate Fe2(SO4)3) (ICSD 31341)
  h=-617.4 hr=dean


     HERBERTS TEST WAS SATISFIED IN BFGS
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =      -2595.34050 KCAL/MOL =  -10858.90466 KJ/MOL
          H.o.F. per unit cell    =       -648.83513 KCAL, for   4 unit cells
          TOTAL ENERGY            =     -19514.62987 EV
          ELECTRONIC ENERGY       =  -65884246.97646 EV
          CORE-CORE REPULSION     =   65864732.34658 EV

          VOLUME OF UNIT CELL     =        828.599 CUBIC ANGSTROMS

          DENSITY                 =          3.205 GRAMS/CC
                              A   =         11.648 ANGSTROMS
                              B   =          8.644 ANGSTROMS
                              C   =          8.230 ANGSTROMS
                            ALPHA =         90.384 DEGREES
                            BETA  =         90.281 DEGREES
                            GAMMA =         89.959 DEGREES


          GRADIENT NORM           =          3.15556 = 0.38267 PER ATOM
          (SZ)                    =         20.000000
          (S**2)                  =        420.116539
          NO. OF ALPHA ELECTRONS  =        232
          NO. OF BETA  ELECTRONS  =        192
          IONIZATION POTENTIAL    =          4.692872 EV
          ALPHA SOMO LUMO (EV)    =         -4.693  0.935
          BETA  SOMO LUMO (EV)    =         -9.274  0.143
          MOLECULAR WEIGHT        =       1599.4672
           Pressure required to constrain translation vectors
           Tv(  69)  Pressure:   0.01 GPa
           Tv(  70)  Pressure:   0.01 GPa
           Tv(  71)  Pressure:   0.03 GPa
          SCF CALCULATIONS        =         87
          WALL-CLOCK TIME         = 49 MINUTES AND 47.883 SECONDS
          COMPUTATION TIME        = 59 MINUTES AND 55.683 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1) PL GNORM=4 UHF MS=20
 Iron(iii) sulfate Fe2(SO4)3) (ICSD 31341)
  h=-617.4 hr=dean
 Fe    -0.16219425 +1  -0.05757367 +1   0.16899044 +1
 Fe     5.18167246 +1   0.03824915 +1  -0.13115431 +1
 Fe    -0.98840514 +1  -2.23029692 +1  -4.45485985 +1
 Fe     0.64637653 +1   0.32466328 +1  -8.58673042 +1
 Fe     2.45896109 +1   2.52548600 +1  -4.53599113 +1
 Fe    -2.94965945 +1   2.70021233 +1  -4.26515837 +1
 Fe     3.33941264 +1  -2.13545967 +1  -4.09672602 +1
 Fe     1.82310282 +1   2.15725528 +1   4.28502675 +1
  S    -2.25683016 +1  -2.16053246 +1  -1.41179982 +1
  S     4.68416264 +1   1.08526549 +1   3.11569913 +1
  S     1.08181173 +1  -0.12644153 +1  -2.87964722 +1
  S     0.97399012 +1  -1.03126599 +1   4.93729213 +1
  S    -2.40977509 +1   2.13645028 +1  -1.19899240 +1
  S    -0.27583898 +1   2.38549889 +1  -6.23923003 +1
  S     1.30915717 +1   2.61710269 +1   1.23699059 +1
  S     6.15018654 +1  -1.99071886 +1  -2.54601086 +1
  S    -2.32371402 +1   0.03047874 +1   2.35877144 +1
  S     2.61209047 +1  -1.78594263 +1   0.76690997 +1
  S     1.18930185 +1   4.72034536 +1  -2.39199839 +1
  S    -3.72119589 +1  -0.42049345 +1  -5.06503305 +1
  O    -2.67994102 +1  -3.20833872 +1  -0.40480990 +1
  O     3.18356737 +1   1.57144984 +1   3.20672574 +1
  O     1.50904506 +1   0.90298433 +1  -3.90272273 +1
  O    -4.48794726 +1   3.36136754 +1  -3.20843435 +1
  O    -3.34941482 +1  -1.10014476 +1  -1.49890584 +1
  O    -2.13705503 +1   4.54974706 +1  -4.27095544 +1
  O     2.17021808 +1  -1.19620826 +1  -2.80401020 +1
  O     0.81160402 +1   0.42352842 +1   4.54674908 +1
  O    -1.98556709 +1  -2.75916086 +1  -2.76440774 +1
  O     5.56771849 +1   2.10409821 +1   3.75945280 +1
  O     0.83019800 +1   0.48471379 +1  -1.53111683 +1
  O     7.04465677 +1   0.76958327 +1  -0.26175753 +1
  O    -1.00205915 +1  -1.46750354 +1  -0.91855764 +1
  O     4.96530264 +1   0.92711541 +1   1.65152834 +1
  O    -0.18224315 +1  -0.81756883 +1  -3.35721963 +1
  O     0.53201703 +1  -1.13272600 +1   6.39465897 +1
  O    -2.18573248 +1   1.84485221 +1  -2.67886573 +1
  O     0.75517024 +1   3.10658242 +1  -5.40092656 +1
  O     0.98087017 +1   2.79266092 +1   2.76764021 +1
  O     5.15336712 +1  -2.70051777 +1  -3.41265997 +1
  O    -2.38405227 +1   3.62576853 +1  -0.96970447 +1
  O     0.35526512 +1   1.13860243 +1  -6.81359952 +1
  O     1.27923406 +1   1.15696967 +1   0.93176663 +1
  O     5.50744374 +1  -0.79171880 +1  -1.92500549 +1
  O    -1.35525064 +1   1.44700085 +1  -0.35817206 +1
  O     6.11568569 +1  -1.51632758 +1   0.70941547 +1
  O     0.31761277 +1   3.40625307 +1   0.43652393 +1
  O     6.82373934 +1  -2.89775257 +1  -1.56319280 +1
  O    -3.74385019 +1   1.54864218 +1  -0.80056005 +1
  O    -1.47839213 +1   2.03563420 +1  -5.39654429 +1
  O     2.66308810 +1   3.24202491 +1   1.01958022 +1
  O     0.40612264 +1   2.89046946 +1   5.19908221 +1
  O    -2.54654811 +1  -1.07772742 +1   3.35377136 +1
  O     1.15969169 +1  -1.47285239 +1   0.56219312 +1
  O     1.40000477 +1   5.81821840 +1  -3.39612048 +1
  O    -2.28073507 +1  -0.77924314 +1  -4.95266588 +1
  O    -2.85864283 +1  -0.39310638 +1   0.98106657 +1
  O     3.06859480 +1  -1.38007359 +1   2.16653915 +1
  O     1.71827256 +1  -1.91091088 +1  -5.26564132 +1
  O     2.73204754 +1   1.50062111 +1   5.76916952 +1
  O    -2.98749245 +1   1.29520117 +1   2.83819805 +1
  O     2.86833325 +1  -3.26650843 +1   0.55966796 +1
  O     1.80600792 +1   3.42728902 +1  -2.84854310 +1
  O    -3.98174018 +1   1.03015081 +1  -4.78685926 +1
  O    -0.85168839 +1   0.24072434 +1   2.04918161 +1
  O     3.50820425 +1  -1.01569062 +1  -0.18114165 +1
  O    -0.30234203 +1  -2.50761607 +1  -6.33014820 +1
  O    -4.61874410 +1  -1.28819941 +1  -4.22905915 +1
 Tv     6.91242224 +1  -4.80248186 +1   8.05202742 +1
 Tv     6.96051640 +1   2.68649173 +1  -4.36415648 +1
 Tv    -0.01331382 +1  -7.04758638 +1  -4.25041653 +1