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Text File  |  1991-10-06  |  474 b   |  22 lines
  1. $title
  2. Butadien
  3. $atoms 4
  4. $topo
  5. ab..
  6. bab.
  7. .bab
  8. ..ba
  9. $hmo
  10.   1       orbital energy = +1.6180340
  11.  +0.371748  +0.601501  +0.601501  +0.371748 
  12.   2       orbital energy = +0.6180340
  13.  +0.601501  +0.371748  -0.371748  -0.601501 
  14.   3       orbital energy = -0.6180340
  15.  +0.601501  -0.371748  -0.371748  +0.601501 
  16.   4       orbital energy = -1.6180340
  17.  -0.371748  +0.601501  -0.601501  +0.371748 
  18. $occupation
  19.   1    occ =   2.000000
  20.   2    occ =   2.000000
  21. $end
  22.