butanenitrile
    12
  -2.2440000   3.3040000  -1.0640000  -0.0180000   0.2010000  -1.0760000
  -1.0970000   2.4510000  -0.7270000  -1.1840000   1.1050000  -1.4420000
  -3.1500000   3.9790000  -1.3290000   0.0220000   0.0300000   0.0050000
  -0.1010000  -0.7690000  -1.5750000   0.9280000   0.6600000  -1.3820000
  -0.1680000   2.9620000  -1.0070000  -1.0630000   2.2950000   0.3570000
  -1.1960000   1.2560000  -2.5290000  -2.1240000   0.6020000  -1.1830000