40 
PDI molec optimized by CAM-B3LYPa3p, SG=mmm
  N        -5.63323200     0.00000000     0.00000000
  C        -5.02460700    -1.24089000     0.00000000
  C        -5.02460700     1.24089000     0.00000000
  C        -3.54622200    -1.22339100     0.00000000
  C        -3.54622200     1.22339100     0.00000000
  C        -2.85883800    -2.40564600     0.00000000
  C        -2.84465600     0.00000000     0.00000000
  C        -2.85883800     2.40564600     0.00000000
  C        -1.46589800    -2.41092600     0.00000000
  C        -1.42853000     0.00000000     0.00000000
  C        -1.46589800     2.41092600     0.00000000
  C        -0.73501800    -1.24128300     0.00000000
  C        -0.73501800     1.24128300     0.00000000
  N         5.63323200     0.00000000     0.00000000
  C         5.02460700     1.24089000     0.00000000
  C         5.02460700    -1.24089000     0.00000000
  C         3.54622200     1.22339100     0.00000000
  C         3.54622200    -1.22339100     0.00000000
  C         2.85883800     2.40564600     0.00000000
  C         2.84465600     0.00000000     0.00000000
  C         2.85883800    -2.40564600     0.00000000
  C         1.46589800     2.41092600     0.00000000
  C         1.42853000     0.00000000     0.00000000
  C         1.46589800    -2.41092600     0.00000000
  C         0.73501800     1.24128300     0.00000000
  C         0.73501800    -1.24128300     0.00000000
  O        -5.68572500    -2.25171700     0.00000000
  O        -5.68572500     2.25171700     0.00000000
  O         5.68572500     2.25171700     0.00000000
  O         5.68572500    -2.25171700     0.00000000
  H        -3.41627200    -3.33215000     0.00000000
  H        -0.96642100    -3.36697600     0.00000000
  H        -3.41627200     3.33215000     0.00000000
  H        -0.96642100     3.36697600     0.00000000
  H         3.41627200     3.33215000     0.00000000
  H         0.96642100     3.36697600     0.00000000
  H         3.41627200    -3.33215000     0.00000000
  H         0.96642100    -3.36697600     0.00000000
  H        -6.64457800     0.00000000     0.00000000
  H         6.64457800     0.00000000     0.00000000
