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Text File  |  1991-10-06  |  844 b   |  31 lines
  1. $atoms 6
  2. $title
  3. Pyridin
  4. $topo
  5. ab...b
  6. bab...
  7. .bab..
  8. ..bab.
  9. ...bab
  10. b...ba
  11. $hetero
  12.   1 N   1
  13. $hmo
  14.   1       orbital energy = +2.1074464
  15.  +0.520706  +0.418504  +0.361268  +0.342849  +0.361268  +0.418504 
  16.   2       orbital energy = +1.1671937
  17.  +0.571374  +0.190609  -0.348897  -0.597839  -0.348897  +0.190609 
  18.   3       orbital energy = +1.0000000
  19.  -0.000000  -0.500000  -0.500000  +0.000000  +0.500000  +0.500000 
  20.   4       orbital energy = -0.8409618
  21.  +0.545913  -0.366024  -0.238101  +0.566258  -0.238101  -0.366024 
  22.   5       orbital energy = -1.0000000
  23.  +0.000000  +0.500000  -0.500000  +0.000000  +0.500000  -0.500000 
  24.   6       orbital energy = -1.9336783
  25.  +0.323073  -0.393128  +0.437110  -0.452102  +0.437110  -0.393128 
  26. $occupation
  27.   1    occ =   2.000000
  28.   2    occ =   2.000000
  29.   3    occ =   2.000000
  30. $end
  31.