SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.055M)
                                                       Wed Feb 24 14:41:35 2021
                                                       No. of days remaining = 365

           Empirical Formula: Pd4 Cl24 K8  =    36 atoms

 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Potassium hexachloropalladate(iv) (K2PdCl6) (ICSD 65037)



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

          HEAT OF FORMATION       =      -1198.56071 KCAL/MOL =   -5014.77801 KJ/MOL
          H.o.F. per unit cell    =       -299.64018 KCAL, for 4 unit cells, unit cell = Pd1 Cl6 K2
          TOTAL ENERGY            =      -8605.12929 EV
          ELECTRONIC ENERGY       =  -19509839.15801 EV
          CORE-CORE REPULSION     =   19501234.02871 EV

          VOLUME OF UNIT CELL     =        865.468 CUBIC ANGSTROMS

          DENSITY                 =          3.049 GRAMS/CC
                              A   =          9.538 ANGSTROMS
                              B   =          9.532 ANGSTROMS
                              C   =          9.520 ANGSTROMS
                            ALPHA =         90.055 DEGREES
                            BETA  =         90.144 DEGREES
                            GAMMA =         90.243 DEGREES


          GRADIENT NORM           =          4.82179 = 0.80363 PER ATOM
          NO. OF FILLED LEVELS    =        108
          IONIZATION POTENTIAL    =          8.822936 EV
          HOMO LUMO ENERGIES (EV) =         -8.823 -1.436
          MOLECULAR WEIGHT        =       1589.2584
           Pressure required to constrain translation vectors
           Tv(  37)  Pressure:  -0.12 GPa
           Tv(  38)  Pressure:  -0.14 GPa
           Tv(  39)  Pressure:  -0.11 GPa
          SCF CALCULATIONS        =          3
          WALL-CLOCK TIME         =  1 MINUTE AND 31.148 SECONDS
          COMPUTATION TIME        =  1 MINUTE AND 30.053 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Potassium hexachloropalladate(iv) (K2PdCl6) (ICSD 65037)

 Pd    -0.03364995 +1  -0.01794566 +1  -0.02635444 +1
 Pd    -6.75729384 +1   0.01831371 +1  -0.01513592 +1
 Pd    -3.42495186 +1  -5.87332756 +1  -0.00160489 +1
 Pd    -3.40334958 +1  -1.92774600 +1  -5.52890928 +1
 Cl    -0.02204920 +1   1.70670684 +1   1.18502536 +1
 Cl    -0.04476180 +1  -1.74744684 +1  -1.23940380 +1
 Cl     1.46060210 +1   0.82949546 +1  -1.25124355 +1
 Cl    -1.52884552 +1  -0.86691223 +1   1.19815963 +1
 Cl     1.45510415 +1  -0.88538057 +1   1.19297016 +1
 Cl    -1.52520561 +1   0.84332759 +1  -1.24521383 +1
 Cl    -6.75387822 +1   1.73656810 +1   1.20652133 +1
 Cl    -6.76093666 +1  -1.70106938 +1  -1.23732690 +1
 Cl    -5.26434484 +1   0.88014436 +1  -1.23486560 +1
 Cl    -8.24907524 +1  -0.84503171 +1   1.20480504 +1
 Cl    -5.26283838 +1  -0.84735614 +1   1.19922963 +1
 Cl    -8.25119447 +1   0.88610113 +1  -1.22761287 +1
 Cl    -3.41230972 +1  -4.14520329 +1   1.21415701 +1
 Cl    -3.43637279 +1  -7.59549393 +1  -1.21443999 +1
 Cl    -1.92097538 +1  -5.02489212 +1  -1.22016577 +1
 Cl    -4.92838872 +1  -6.71520611 +1   1.21462450 +1
 Cl    -1.94247019 +1  -6.74171100 +1   1.22070220 +1
 Cl    -4.90336795 +1  -4.99778047 +1  -1.22655000 +1
 Cl    -3.40278646 +1  -0.20126027 +1  -4.31988675 +1
 Cl    -3.40367069 +1  -3.65787779 +1  -6.74052069 +1
 Cl    -1.91343119 +1  -1.07186312 +1  -6.75132126 +1
 Cl    -4.89781135 +1  -2.78487048 +1  -4.31148257 +1
 Cl    -1.91098101 +1  -2.78987948 +1  -4.30892378 +1
 Cl    -4.89396557 +1  -1.06829090 +1  -6.75334389 +1
  K     3.33663954 +1   1.88340305 +1   1.34872360 +1
  K    -3.40574523 +1  -1.96772620 +1  -1.39454796 +1
  K    -3.38369203 +1   1.94784473 +1   1.35751255 +1
  K     3.31220117 +1  -1.97947399 +1  -1.41055667 +1
  K    -0.05879590 +1  -3.91167415 +1   1.35984516 +1
  K    -0.02471174 +1   3.85909536 +1  -1.42440447 +1
  K    -0.02435051 +1  -0.01587911 +1  -4.15887219 +1
  K    -0.02265013 +1  -0.03020369 +1   4.09870432 +1
 Tv     6.74285595 +1   3.85335718 +1  -5.53731730 +1
 Tv     6.71254086 +1  -3.93639473 +1   5.50421950 +1
 Tv     0.03808423 +1   7.77264586 +1   5.49655048 +1