AM1 NOINTER T=600
methaan
als startstructuur
  C    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0
 XX    2.11227662  1    0.0000000  0    0.0000000  0    1    0    0
  H    1.11227662  1   90.0000000  0    0.0000000  0    1    2    0
  O    1.40000000  1  109.6377068  1   90.0000000  0    1    3    2
  C    1.51000000  1  109.9595527  1 -119.9386525  1    1    3    4
  C    1.51000000  1  109.4796467  1  119.7880285  1    1    3    4
  O    1.40000000  1  109.4710000  1   75.0000000  1    5    1    3
  H    1.11000000  1  109.4710000  1  120.0000000  1    5    1    7
  H    1.11000000  1  109.4710000  1  240.0000000  1    5    1    7
  H    0.94700000  1  109.4710000  1  120.0000000  1    7    5    1
  H    1.11000000  1  109.4710000  1   75.0000000  1    6    1    3
  O    1.40000000  1  109.4710000  1  120.0000000  1    6    1   11
  H    1.11000000  1  109.4710000  1  240.0000000  1    6    1   11
  H    0.94700000  1  109.4710000  1  120.0000000  1    4    1    3
  H    0.94700000  1  109.4710000  1  120.0000000  1   12    6    1