38 
PTCDA molec optimized by CAM-B3LYPa3p, SG=mmm
  O        -5.64644700     0.00000000     0.00000000
  C        -5.01795100    -1.22107100     0.00000000
  C        -5.01795100     1.22107100     0.00000000
  C        -3.54421000    -1.21633700     0.00000000
  C        -3.54421000     1.21633700     0.00000000
  C        -2.86243600    -2.40290000     0.00000000
  C        -2.83826700     0.00000000     0.00000000
  C        -2.86243600     2.40290000     0.00000000
  C        -1.46912300    -2.41090700     0.00000000
  C        -1.42404500     0.00000000     0.00000000
  C        -1.46912300     2.41090700     0.00000000
  C        -0.73472900    -1.24300800     0.00000000
  C        -0.73472900     1.24300800     0.00000000
  O         5.64644700     0.00000000     0.00000000
  C         5.01795100     1.22107100     0.00000000
  C         5.01795100    -1.22107100     0.00000000
  C         3.54421000     1.21633700     0.00000000
  C         3.54421000    -1.21633700     0.00000000
  C         2.86243600     2.40290000     0.00000000
  C         2.83826700     0.00000000     0.00000000
  C         2.86243600    -2.40290000     0.00000000
  C         1.46912300     2.41090700     0.00000000
  C         1.42404500     0.00000000     0.00000000
  C         1.46912300    -2.41090700     0.00000000
  C         0.73472900     1.24300800     0.00000000
  C         0.73472900    -1.24300800     0.00000000
  O        -5.69368700    -2.20139700     0.00000000
  O        -5.69368700     2.20139700     0.00000000
  O         5.69368700     2.20139700     0.00000000
  O         5.69368700    -2.20139700     0.00000000
  H        -3.42011700    -3.32901700     0.00000000
  H        -0.97199600    -3.36823700     0.00000000
  H        -3.42011700     3.32901700     0.00000000
  H        -0.97199600     3.36823700     0.00000000
  H         3.42011700     3.32901700     0.00000000
  H         0.97199600     3.36823700     0.00000000
  H         3.42011700    -3.32901700     0.00000000
  H         0.97199600    -3.36823700     0.00000000
