SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.055M)
                                                       Thu Feb 25 10:56:31 2021
                                                       No. of days remaining = 364

           Empirical Formula: C16 H64 N8 Pd4 Br16  =   108 atoms

 MERS=(1,1,1) MS=4 UHF  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 bis(Dimethylammonium) tetrabromo-palladium(ii) (FETHOB)



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

          HEAT OF FORMATION       =       -493.43635 KCAL/MOL =   -2064.53769 KJ/MOL
          H.o.F. per unit cell    =       -123.35909 KCAL, for 4 unit cells, unit cell = C4 H16 N2 Pd1 Br4
          TOTAL ENERGY            =     -10004.24309 EV
          ELECTRONIC ENERGY       =  -32188350.52056 EV
          CORE-CORE REPULSION     =   32178346.27746 EV

          VOLUME OF UNIT CELL     =       1169.938 CUBIC ANGSTROMS

          DENSITY                 =          2.942 GRAMS/CC
                              A   =          9.375 ANGSTROMS
                              B   =          6.876 ANGSTROMS
                              C   =         18.185 ANGSTROMS
                            ALPHA =         88.269 DEGREES
                            BETA  =         92.227 DEGREES
                            GAMMA =         87.870 DEGREES


          GRADIENT NORM           =          9.48020 = 0.91223 PER ATOM
          (SZ)                    =          4.000000
          (S**2)                  =         20.007653
          NO. OF ALPHA ELECTRONS  =        164
          NO. OF BETA  ELECTRONS  =        156
          IONIZATION POTENTIAL    =          7.559233 EV
          ALPHA SOMO LUMO (EV)    =         -7.559  0.031
          BETA  SOMO LUMO (EV)    =         -8.199 -2.301
          MOLECULAR WEIGHT        =       2072.7992
           Pressure required to constrain translation vectors
           Tv( 109)  Pressure:   0.11 GPa
           Tv( 110)  Pressure:  -0.07 GPa
           Tv( 111)  Pressure:   0.15 GPa
          SCF CALCULATIONS        =         16
          WALL-CLOCK TIME         =  9 MINUTES AND 13.598 SECONDS
          COMPUTATION TIME        =  8 MINUTES AND 58.525 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1) MS=4 UHF  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 bis(Dimethylammonium) tetrabromo-palladium(ii) (FETHOB)

 Pd    -0.08516463 +1   0.05291533 +1  -0.00952609 +1
 Br     2.40517365 +1   0.00448454 +1   0.03469441 +1
 Br    -0.09020113 +1   2.51737584 +1  -0.58742001 +1
 Br    -2.57473051 +1  -0.04705777 +1  -0.02991515 +1
 Br    -0.06232344 +1  -2.39484582 +1   0.58769621 +1
 Pd    -9.21780310 +1  -2.48804278 +1  -2.40589776 +1
 Br    -6.72332331 +1  -2.53183706 +1  -2.36598811 +1
 Br    -9.23366125 +1  -0.02119563 +1  -2.97969639 +1
 Br   -11.70965862 +1  -2.59466823 +1  -2.43571117 +1
 Br    -9.20281973 +1  -4.93366852 +1  -1.80708758 +1
 Pd    -0.01900331 +1  -6.11780802 +1   1.25806519 +1
 Br     2.48812617 +1  -6.06009492 +1   1.18172889 +1
 Br    -0.05072177 +1  -5.50345932 +1  -1.17479369 +1
 Br    -2.52702098 +1  -6.08153198 +1   1.24685856 +1
 Br     0.01577624 +1  -6.66919763 +1   3.68654277 +1
 Pd    -9.11192263 +1  -3.60979103 +1   3.57066061 +1
 Br    -6.60273374 +1  -3.56484545 +1   3.48774385 +1
 Br    -9.15660560 +1  -3.01086806 +1   1.13772561 +1
 Br   -11.62240776 +1  -3.54098577 +1   3.57428816 +1
 Br    -9.06818704 +1  -4.16218787 +1   5.99335181 +1
  N     1.99982606 +1  -2.73791261 +1  -2.20396042 +1
  C     2.84751519 +1  -3.42777130 +1  -1.17635240 +1
  C     2.89624143 +1  -2.02798907 +1  -3.17554134 +1
  N    -7.11318787 +1  -0.23631441 +1   0.09795461 +1
  C    -6.25610403 +1  -0.94145070 +1   1.10841475 +1
  C    -6.22428175 +1   0.48047553 +1  -0.87520640 +1
  N    -2.14096955 +1  -2.80550356 +1  -2.20524800 +1
  C    -2.97212748 +1  -3.51859478 +1  -1.17839166 +1
  C    -3.05808969 +1  -2.08848964 +1  -3.15130311 +1
  N   -11.22986474 +1  -0.27999813 +1   0.08407468 +1
  C   -12.07593053 +1  -0.98646363 +1   1.10245826 +1
  C   -12.13361555 +1   0.42427608 +1  -0.88339340 +1
  N     2.04622023 +1  -3.35027185 +1   3.37429525 +1
  C     2.93097270 +1  -4.33677536 +1   4.07808588 +1
  C     2.90671558 +1  -2.38823085 +1   2.60947906 +1
  N    -7.09074951 +1  -5.87597859 +1   0.99462092 +1
  C    -6.18547671 +1  -6.84491549 +1   1.69702799 +1
  C    -6.25156323 +1  -4.90133543 +1   0.22162938 +1
  N    -2.07417688 +1  -3.31565960 +1   3.38099072 +1
  C    -2.95260722 +1  -4.30076722 +1   4.09538844 +1
  C    -2.94049045 +1  -2.34021811 +1   2.63973693 +1
  N   -11.23917860 +1  -5.83355824 +1   1.02443447 +1
  C   -12.12070828 +1  -6.81757180 +1   1.73536000 +1
  C   -12.10083927 +1  -4.85009956 +1   0.28877264 +1
  H     1.38015301 +1  -3.43570666 +1  -2.70108554 +1
  H     1.35421844 +1  -2.04822464 +1  -1.73791609 +1
  H     3.38570858 +1  -4.28080238 +1  -1.62057805 +1
  H     2.21404834 +1  -3.80930833 +1  -0.35455652 +1
  H     3.58512345 +1  -2.73052569 +1  -0.74159166 +1
  H     2.32915876 +1  -1.75356839 +1  -4.08240315 +1
  H     3.74085159 +1  -2.66584840 +1  -3.48682354 +1
  H     3.30664441 +1  -1.10688142 +1  -2.72810492 +1
  H    -7.73934237 +1  -0.92742279 +1  -0.39935958 +1
  H    -7.75180410 +1   0.45176445 +1   0.57888205 +1
  H    -5.76489538 +1  -1.81973914 +1   0.65861087 +1
  H    -6.87454819 +1  -1.28886722 +1   1.95712566 +1
  H    -5.47994743 +1  -0.26537359 +1   1.50611408 +1
  H    -6.79432260 +1   0.75009289 +1  -1.78107916 +1
  H    -5.37423244 +1  -0.14974663 +1  -1.18785546 +1
  H    -5.82142329 +1   1.40569096 +1  -0.42904960 +1
  H    -1.52357570 +1  -3.49488923 +1  -2.72604941 +1
  H    -1.49386476 +1  -2.11959374 +1  -1.73731531 +1
  H    -3.45877173 +1  -4.40374736 +1  -1.61972220 +1
  H    -2.33612087 +1  -3.85162483 +1  -0.33692161 +1
  H    -3.75179587 +1  -2.85339846 +1  -0.76872358 +1
  H    -2.50662422 +1  -1.78384843 +1  -4.05686735 +1
  H    -3.89717031 +1  -2.73217476 +1  -3.46460048 +1
  H    -3.47593042 +1  -1.18019832 +1  -2.68588593 +1
  H   -10.60728622 +1  -0.97622385 +1  -0.42181443 +1
  H   -10.58861236 +1   0.40928075 +1   0.55371131 +1
  H   -12.54695962 +1  -1.88022255 +1   0.66148131 +1
  H   -11.45599231 +1  -1.30824293 +1   1.96029331 +1
  H   -12.86646086 +1  -0.32077244 +1   1.48822759 +1
  H   -11.55928574 +1   0.76416696 +1  -1.76176827 +1
  H   -12.93531192 +1  -0.24224340 +1  -1.24512590 +1
  H   -12.59984911 +1   1.30867326 +1  -0.41798021 +1
  H     1.44413292 +1  -2.83290692 +1   4.07525086 +1
  H     1.38671801 +1  -3.84893788 +1   2.71871905 +1
  H     3.38215814 +1  -3.89026056 +1   4.97983827 +1
  H     3.74712093 +1  -4.68851158 +1   3.42500851 +1
  H     2.34377783 +1  -5.22169636 +1   4.38107106 +1
  H     2.30829568 +1  -1.51623551 +1   2.28528560 +1
  H     3.32579438 +1  -2.86907626 +1   1.71054201 +1
  H     3.73470880 +1  -2.01496093 +1   3.23741502 +1
  H    -7.69768597 +1  -5.36749511 +1   1.69668427 +1
  H    -7.74593277 +1  -6.38830545 +1   0.34511040 +1
  H    -5.75483001 +1  -6.39618990 +1   2.60701948 +1
  H    -5.35450989 +1  -7.16668797 +1   1.04589099 +1
  H    -6.75110725 +1  -7.74934400 +1   1.98328762 +1
  H    -6.86751006 +1  -4.04285494 +1  -0.10517125 +1
  H    -5.82502248 +1  -5.38113231 +1  -0.67426525 +1
  H    -5.42565516 +1  -4.51019065 +1   0.84050610 +1
  H    -1.45161812 +1  -2.81243857 +1   4.07262242 +1
  H    -1.43492530 +1  -3.81664059 +1   2.70932168 +1
  H    -3.36350856 +1  -3.86665375 +1   5.02077108 +1
  H    -3.79683709 +1  -4.62381405 +1   3.46137090 +1
  H    -2.37171263 +1  -5.20419909 +1   4.35412381 +1
  H    -2.33610547 +1  -1.48118334 +1   2.29302258 +1
  H    -3.39638233 +1  -2.81777518 +1   1.75658429 +1
  H    -3.74681762 +1  -1.95525463 +1   3.28693003 +1
  H   -10.61563171 +1  -5.33567645 +1   1.71983940 +1
  H   -10.60078728 +1  -6.33262836 +1   0.35178252 +1
  H   -12.53043330 +1  -6.38635770 +1   2.66281765 +1
  H   -12.96378271 +1  -7.13824304 +1   1.09827269 +1
  H   -11.54015681 +1  -7.72226595 +1   1.99111906 +1
  H   -11.48635883 +1  -4.01240974 +1  -0.08963583 +1
  H   -12.59347355 +1  -5.33333542 +1  -0.57188721 +1
  H   -12.87966818 +1  -4.43266801 +1   0.94945008 +1
 Tv    -0.11086849 +1   6.64238644 +1  -6.61480071 +1
 Tv     0.05194413 +1   5.03001898 +1   4.68790482 +1
 Tv    18.17277337 +1  -0.04457983 +1   0.65233271 +1