70 
rubrene molec-a optimized by CAM-B3LYPp2p, SG=222
  C         0.00000000     0.72250550     0.00000000
  C         0.00000000    -0.72250550     0.00000000
  C         1.23369350     1.40244050     0.22848450
  C         1.23369350    -1.40244050    -0.22848450
  C        -1.23369350     1.40244050    -0.22848450
  C        -1.23369350    -1.40244050     0.22848450
  C         2.43875800     0.69873200     0.17548300
  C         2.43875800    -0.69873200    -0.17548300
  C        -2.43875800     0.69873200    -0.17548300
  C        -2.43875800    -0.69873200     0.17548300
  C         3.70611300     1.33020900     0.43095350
  C         3.70611300    -1.33020900    -0.43095350
  C        -3.70611300     1.33020900    -0.43095350
  C        -3.70611300    -1.33020900     0.43095350
  C         4.87675200     0.67333200     0.23465250
  C         4.87675200    -0.67333200    -0.23465250
  C        -4.87675200     0.67333200    -0.23465250
  C        -4.87675200    -0.67333200     0.23465250
  C         1.26365900     2.82103300     0.69966650
  C         1.79040150     3.86086950    -0.06819350
  C         1.86063800     5.15195100     0.43919650
  C         1.41930800     5.42232850     1.73030850
  C         0.90660800     4.39231450     2.50994950
  C         0.83001200     3.10296100     1.99714400
  H         2.13384450     3.65451300    -1.07667350
  H         2.26197250     5.95044950    -0.17743100
  H         1.47836550     6.43126550     2.12713250
  H         0.56791200     4.59091800     3.52248900
  H         0.43294850     2.29778500     2.60805100
  C         1.26365900    -2.82103300    -0.69966650
  C         0.83001200    -3.10296100    -1.99714400
  C         0.90660800    -4.39231450    -2.50994950
  C         1.41930800    -5.42232850    -1.73030850
  C         1.86063800    -5.15195100    -0.43919650
  C         1.79040150    -3.86086950     0.06819350
  H         0.43294850    -2.29778500    -2.60805100
  H         0.56791200    -4.59091800    -3.52248900
  H         1.47836550    -6.43126550    -2.12713250
  H         2.26197250    -5.95044950     0.17743100
  H         2.13384450    -3.65451300     1.07667350
  C        -1.26365900     2.82103300    -0.69966650
  C        -1.79040150     3.86086950     0.06819350
  C        -1.86063800     5.15195100    -0.43919650
  C        -1.41930800     5.42232850    -1.73030850
  C        -0.90660800     4.39231450    -2.50994950
  C        -0.83001200     3.10296100    -1.99714400
  H        -2.13384450     3.65451300     1.07667350
  H        -2.26197250     5.95044950     0.17743100
  H        -1.47836550     6.43126550    -2.12713250
  H        -0.56791200     4.59091800    -3.52248900
  H        -0.43294850     2.29778500    -2.60805100
  C        -1.26365900    -2.82103300     0.69966650
  C        -0.83001200    -3.10296100     1.99714400
  C        -0.90660800    -4.39231450     2.50994950
  C        -1.41930800    -5.42232850     1.73030850
  C        -1.86063800    -5.15195100     0.43919650
  C        -1.79040150    -3.86086950    -0.06819350
  H        -0.43294850    -2.29778500     2.60805100
  H        -0.56791200    -4.59091800     3.52248900
  H        -1.47836550    -6.43126550     2.12713250
  H        -2.26197250    -5.95044950    -0.17743100
  H        -2.13384450    -3.65451300    -1.07667350
  H         3.71423400     2.35676800     0.77331750
  H         3.71423400    -2.35676800    -0.77331750
  H        -3.71423400     2.35676800    -0.77331750
  H        -3.71423400    -2.35676800     0.77331750
  H         5.82029000     1.17546950     0.42505800
  H         5.82029000    -1.17546950    -0.42505800
  H        -5.82029000     1.17546950    -0.42505800
  H        -5.82029000    -1.17546950     0.42505800
