42 
BTBT-iPr molec optimized by CAM-B3LYPp2p, SG=2/m
  S         0.73881862     1.97108604     0.00000000
  C         2.13280991     0.89630441     0.00000000
  C         3.47042427     1.28436798     0.00000000
  C         4.46824489     0.31929283     0.00000000
  C         4.09914042    -1.03869959     0.00000000
  C         2.77579384    -1.43237324     0.00000000
  C         1.76575325    -0.46347121     0.00000000
  C         0.33584483    -0.59485289     0.00000000
  H         3.73510775     2.33798991     0.00000000
  C         5.93001712     0.72766078     0.00000000
  H         4.87380661    -1.79949660     0.00000000
  H         2.51684898    -2.48695994     0.00000000
  H         5.95806441     1.82427636     0.00000000
  C         6.65343170     0.24687137    -1.26347700
  H         6.67537873    -0.84679212    -1.31598800
  H         7.68980001     0.60013152    -1.27212400
  H         6.15895980     0.61427292    -2.16743700
  C         6.65343170     0.24687137     1.26347700
  H         6.67537873    -0.84679212     1.31598800
  H         6.15895980     0.61427292     2.16743700
  H         7.68980001     0.60013152     1.27212400
  S        -0.73881862    -1.97108604     0.00000000
  C        -2.13280991    -0.89630441     0.00000000
  C        -3.47042427    -1.28436798     0.00000000
  C        -4.46824489    -0.31929283     0.00000000
  C        -4.09914042     1.03869959     0.00000000
  C        -2.77579384     1.43237324     0.00000000
  C        -1.76575325     0.46347121     0.00000000
  C        -0.33584483     0.59485289     0.00000000
  H        -3.73510775    -2.33798991     0.00000000
  C        -5.93001712    -0.72766078     0.00000000
  H        -4.87380661     1.79949660     0.00000000
  H        -2.51684898     2.48695994     0.00000000
  H        -5.95806441    -1.82427636     0.00000000
  C        -6.65343170    -0.24687137     1.26347700
  H        -6.67537873     0.84679212     1.31598800
  H        -7.68980001    -0.60013152     1.27212400
  H        -6.15895980    -0.61427292     2.16743700
  C        -6.65343170    -0.24687137    -1.26347700
  H        -6.67537873     0.84679212    -1.31598800
  H        -6.15895980    -0.61427292    -2.16743700
  H        -7.68980001    -0.60013152    -1.27212400
