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Text File  |  1991-10-06  |  668 b   |  28 lines
  1. $atoms 5
  2. $title
  3. Pyrrol
  4. $topo
  5. ab..b
  6. bab..
  7. .bab.
  8. ..bab
  9. b..ba
  10. $hetero
  11.   1 N   2
  12. $hmo
  13.   1       orbital energy = +2.5499762
  14.  -0.749391  -0.393421  -0.253824  -0.253824  -0.393421 
  15.   2       orbital energy = +1.1468422
  16.  +0.502874  -0.088797  -0.604710  -0.604710  -0.088797 
  17.   3       orbital energy = +0.6180340
  18.  -0.000000  -0.601501  -0.371748  +0.371748  +0.601501 
  19.   4       orbital energy = -1.1968184
  20.  -0.430734  +0.580805  -0.264385  -0.264385  +0.580805 
  21.   5       orbital energy = -1.6180340
  22.  -0.000000  +0.371748  -0.601501  +0.601501  -0.371748 
  23. $occupation
  24.   1    occ =   2.000000
  25.   2    occ =   2.000000
  26.   3    occ =   2.000000
  27. $end
  28.