26 
ethylhexane molec optimized by B3LYPp2p
  C        -0.00181928    -0.99934064     1.16781874
  H        -0.88624996    -1.64472757     1.14767125
  H         0.87573281    -1.65375985     1.14335193
  C         0.00000000     0.00000000     0.00000000
  H        -0.00127657    -0.57665409    -0.93964003
  C         1.26414324     0.88502583     0.00000000
  H         1.30860327     1.44553324     0.94684321
  H         1.15886100     1.64077238    -0.79240922
  C         2.59147188     0.14350994    -0.21220116
  H         2.52744141    -0.46071689    -1.12996430
  H         2.76572878    -0.56621759     0.60789268
  C         3.79845463     1.08616846    -0.31381161
  H         3.85842390     1.69653969     0.59865706
  H         3.63781463     1.79263651    -1.14068932
  C         5.12538565     0.34925958    -0.52251261
  H         5.10852839    -0.24391702    -1.44526579
  H         5.33221132    -0.33797590     0.30726826
  H         5.96613446     1.04904679    -0.59219738
  C        -1.26440054     0.88502583     0.00000000
  H        -1.16098243     1.63708704    -0.79467216
  H        -1.30631767     1.44752665     0.94481117
  C        -2.58538062     0.13433540    -0.20591188
  H        -2.80046356    -0.55774982     0.61548422
  H        -2.56800427    -0.44850786    -1.13556291
  H        -3.42592501     0.83489783    -0.27047827
  H         0.00328260    -0.47070902     2.13077488
