23 
heptane molec optimized by B3LYPp2p, SG=mm2y
  H        -4.74260600     0.29582517     0.00000000
  C        -3.84455100    -0.33258583     0.00000000
  H        -3.89103500    -0.97981583     0.88460400
  H        -3.89103500    -0.97981583    -0.88460400
  C        -2.56759800     0.51405417     0.00000000
  H        -2.56705300     1.17571217     0.87800900
  H        -2.56705300     1.17571217    -0.87800900
  C        -1.28373600    -0.32576283     0.00000000
  H        -1.28489200    -0.98846783     0.87845600
  H        -1.28489200    -0.98846783    -0.87845600
  C         0.00000000     0.51402817     0.00000000
  H         0.00000000     1.17659817     0.87846700
  H         0.00000000     1.17659817    -0.87846700
  C         1.28373600    -0.32576283     0.00000000
  H         1.28489200    -0.98846783     0.87845600
  H         1.28489200    -0.98846783    -0.87845600
  C         2.56759800     0.51405417     0.00000000
  H         2.56705300     1.17571217     0.87800900
  H         2.56705300     1.17571217    -0.87800900
  C         3.84455100    -0.33258583     0.00000000
  H         3.89103500    -0.97981583     0.88460400
  H         3.89103500    -0.97981583    -0.88460400
  H         4.74260600     0.29582517     0.00000000
