40 
PDI molec optimized by CAM-B3LYPp2p, SG=mmm
  N        -5.64807900     0.00000000     0.00000000
  C        -5.03842000    -1.24668200     0.00000000
  C        -5.03842000     1.24668200     0.00000000
  C        -3.55759400    -1.22662500     0.00000000
  C        -3.55759400     1.22662500     0.00000000
  C        -2.86963100    -2.41473800     0.00000000
  C        -2.85197000     0.00000000     0.00000000
  C        -2.86963100     2.41473800     0.00000000
  C        -1.47136400    -2.42075900     0.00000000
  C        -1.43193500     0.00000000     0.00000000
  C        -1.47136400     2.42075900     0.00000000
  C        -0.73678700    -1.24669100     0.00000000
  C        -0.73678700     1.24669100     0.00000000
  N         5.64807900     0.00000000     0.00000000
  C         5.03842000     1.24668200     0.00000000
  C         5.03842000    -1.24668200     0.00000000
  C         3.55759400     1.22662500     0.00000000
  C         3.55759400    -1.22662500     0.00000000
  C         2.86963100     2.41473800     0.00000000
  C         2.85197000     0.00000000     0.00000000
  C         2.86963100    -2.41473800     0.00000000
  C         1.47136400     2.42075900     0.00000000
  C         1.43193500     0.00000000     0.00000000
  C         1.47136400    -2.42075900     0.00000000
  C         0.73678700     1.24669100     0.00000000
  C         0.73678700    -1.24669100     0.00000000
  O        -5.70069700    -2.26489300     0.00000000
  O        -5.70069700     2.26489300     0.00000000
  O         5.70069700     2.26489300     0.00000000
  O         5.70069700    -2.26489300     0.00000000
  H        -3.43151800    -3.34212400     0.00000000
  H        -0.97109600    -3.38040500     0.00000000
  H        -3.43151800     3.34212400     0.00000000
  H        -0.97109600     3.38040500     0.00000000
  H         3.43151800     3.34212400     0.00000000
  H         0.97109600     3.38040500     0.00000000
  H         3.43151800    -3.34212400     0.00000000
  H         0.97109600    -3.38040500     0.00000000
  H        -6.66200400     0.00000000     0.00000000
  H         6.66200400     0.00000000     0.00000000
