Comparison of Structures of Crystalline Solids Predicted using PM6 with X-Ray (Home)

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205 PbO

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density
                                     X-Ray:     7.95   5.02   7.95  90.00  90.00  90.00    317.5   9.340
                                       PM6:     7.65   4.74   7.65  89.88  90.03  89.91    277.6  10.682

X-Ray Structure


Structure calculated using PM6


  X-Ray data set:
 1SCF GRADIENTS MERS=(1,2,1)
 PbO
 h=-52.3 hr=CRC05
 Pb              0.00000000 +1    0.0000000 +1    0.0000000 +1                  0.0000
  O              0.00000000 +1   -1.9880000 +1   -1.1980000 +1                  0.0000
  O              1.98800000 +1    0.0000000 +1   -1.1980000 +1                  0.0000
 Pb              1.98800000 +1   -1.9880000 +1   -2.3960000 +1                  0.0000
 Pb              0.00000000 +1    3.9740000 +1    0.0000000 +1                  0.0000
 Pb             -3.97500000 +1    0.0000000 +1    0.0000000 +1                  0.0000
 Pb             -1.98800000 +1   -1.9880000 +1   -2.3960000 +1                  0.0000
 Pb              1.98800000 +1    1.9870000 +1   -2.3960000 +1                  0.0000
  O              0.00000000 +1    1.9870000 +1   -1.1980000 +1                  0.0000
  O             -3.97500000 +1   -1.9880000 +1   -1.1980000 +1                  0.0000
  O             -1.98800000 +1    3.9740000 +1   -1.1980000 +1                  0.0000
  O             -1.98700000 +1    0.0000000 +1   -1.1980000 +1                  0.0000
  O              1.98700000 +1    3.9740000 +1   -1.1980000 +1                  0.0000
 Pb             -3.97500000 +1    3.9750000 +1    0.0000000 +1                  0.0000
 Pb             -1.98700000 +1    1.9870000 +1   -2.3960000 +1                  0.0000
  O             -3.97500000 +1    1.9870000 +1   -1.1980000 +1                  0.0000
 Pb              0.00000000 +1    0.0000000 +1   -5.0230000 +1                  0.0000
  O              0.00000000 +1   -1.9880000 +1   -6.2210000 +1                  0.0000
  O              1.98800000 +1    0.0000000 +1   -6.2210000 +1                  0.0000
 Pb              1.98800000 +1   -1.9880000 +1   -7.4190000 +1                  0.0000
 Pb              0.00000000 +1    3.9740000 +1   -5.0230000 +1                  0.0000
 Pb             -3.97500000 +1    0.0000000 +1   -5.0230000 +1                  0.0000
 Pb             -1.98800000 +1   -1.9880000 +1   -7.4190000 +1                  0.0000
 Pb              1.98800000 +1    1.9870000 +1   -7.4190000 +1                  0.0000
  O              0.00000000 +1    1.9870000 +1   -6.2210000 +1                  0.0000
  O             -3.97500000 +1   -1.9880000 +1   -6.2210000 +1                  0.0000
  O             -1.98800000 +1    3.9740000 +1   -6.2210000 +1                  0.0000
  O             -1.98700000 +1    0.0000000 +1   -6.2210000 +1                  0.0000
  O              1.98700000 +1    3.9740000 +1   -6.2210000 +1                  0.0000
 Pb             -3.97500000 +1    3.9750000 +1   -5.0230000 +1                  0.0000
 Pb             -1.98700000 +1    1.9870000 +1   -7.4190000 +1                  0.0000
  O             -3.97500000 +1    1.9870000 +1   -6.2210000 +1                  0.0000
 Tv              0.00000000 +1   -7.9500000 +1    0.0000000 +1 
 Tv              0.00000000 +1    0.0000000 +1  -10.0460000 +1 
 Tv              7.95000000 +1    0.0000000 +1    0.0000000 +1 
 
  Optimized PM6 data set:
 GNORM=5 GRADIENTS MERS=(1,2,1)
 PbO
 h=-52.3 hr=CRC05
 Pb        -0.06701636 +1    0.0860687 +1    0.0937108 +1                      0.0000
  O        -0.07089198 +1   -1.8322980 +1   -1.2834532 +1                      0.0000
  O         1.83659826 +1    0.0659524 +1   -1.2937757 +1                      0.0000
 Pb         1.84317329 +1   -1.8549425 +1   -2.6610544 +1                      0.0000
 Pb        -0.10926265 +1    3.9312010 +1    0.0030247 +1                      0.0000
 Pb        -3.94557187 +1    0.0696858 +1    0.0286567 +1                      0.0000
 Pb        -1.95065971 +1   -1.8219561 +1   -2.6976952 +1                      0.0000
 Pb         1.84748439 +1    1.9595693 +1   -2.6955963 +1                      0.0000
  O        -0.06927908 +1    1.9799656 +1   -1.3137740 +1                      0.0000
  O        -3.89844457 +1   -1.8377871 +1   -1.3634430 +1                      0.0000
  O        -1.98038496 +1    3.8949371 +1   -1.4363488 +1                      0.0000
  O        -1.98505203 +1    0.0655348 +1   -1.2832191 +1                      0.0000
  O         1.83697589 +1    3.8999038 +1   -1.3517861 +1                      0.0000
 Pb        -3.90003241 +1    3.9389555 +1   -0.0568867 +1                      0.0000
 Pb        -1.95458051 +1    1.9199045 +1   -2.7344276 +1                      0.0000
  O        -3.89826158 +1    1.9756473 +1   -1.3890332 +1                      0.0000
 Pb        -0.00797204 +1    0.0413692 +1   -4.6954282 +1                      0.0000
  O        -0.00887758 +1   -1.9168353 +1   -6.0058267 +1                      0.0000
  O         1.90957767 +1    0.0068842 +1   -6.0662996 +1                      0.0000
 Pb         1.92268249 +1   -1.9741259 +1   -7.3697349 +1                      0.0000
 Pb        -0.05099041 +1    3.8256229 +1   -4.7140826 +1                      0.0000
 Pb        -3.86197380 +1    0.0280568 +1   -4.7343355 +1                      0.0000
 Pb        -1.89143369 +1   -1.9435924 +1   -7.4244644 +1                      0.0000
 Pb         1.94785895 +1    1.9380187 +1   -7.4428374 +1                      0.0000
  O        -0.00257533 +1    1.9218822 +1   -6.1174687 +1                      0.0000
  O        -3.82647294 +1   -1.9186386 +1   -6.0674060 +1                      0.0000
  O        -1.91614665 +1    3.8201117 +1   -6.1433696 +1                      0.0000
  O        -1.91945103 +1    0.0004063 +1   -6.0951491 +1                      0.0000
  O         1.91065182 +1    3.8274988 +1   -6.0216903 +1                      0.0000
 Pb        -3.81713302 +1    3.8372204 +1   -4.7487463 +1                      0.0000
 Pb        -1.91093162 +1    1.8930700 +1   -7.5065366 +1                      0.0000
  O        -3.82507878 +1    1.9219226 +1   -6.1257567 +1                      0.0000
 Tv        -0.00193180 +1   -7.6525354 +1    0.1053691 +1 
 Tv         0.14058432 +1   -0.1458745 +1   -9.4800633 +1 
 Tv         7.64914096 +1    0.0031781 +1    0.0967584 +1