21 
benzotrithiophene molec optimized by CAM-B3LYPa3p, SG=-6
  C         0.72055222    -1.21929412     0.00000000   `1    [2,6,7]
  C         1.39014971     0.00067979     0.00000000   `2    [1,3,13]
  C         0.69566357     1.23366359     0.00000000   `1    [2,4,9]
  C        -0.69566357     1.20356507     0.00000000   `2    [3,5,14]
  C        -1.41621580    -0.01436947     0.00000000   `1    [4,6,11]
  C        -0.69448614    -1.20424486     0.00000000   `2    [1,5,15]
  C         1.62293103    -2.32836142     0.00000000   `3    [1,8,16]
  C         2.91529458    -1.94148791     0.00000000   `4    [7,13,17]
  C         1.20495462     2.56968021     0.00000000   `3    [3,10,18]
  C         0.22373056     3.49546312     0.00000000   `4    [9,14,19]
  C        -2.82788566    -0.24131880     0.00000000   `3    [5,12,20]
  C        -3.13902514    -1.55397521     0.00000000   `4    [11,15,21]
  S         3.09954831    -0.23055941     0.00000000   `5    [2,8]
  S        -1.35010385     2.79956728     0.00000000   `5    [4,10]
  S        -1.74944446    -2.56900788     0.00000000   `5    [6,12]
  H         1.31002876    -3.36219771     0.00000000   `6    [7]
  H         3.78856553    -2.57278418     0.00000000   `6    [8]
  H         2.25673424     2.81561704     0.00000000   `6    [9]
  H         0.33381369     4.56738608     0.00000000   `6    [10]
  H        -3.56676301     0.54658066     0.00000000   `6    [11]
  H        -4.12237922    -1.99460190     0.00000000   `6    [12]
