34 
IF21b molec optimized by CAM-B3LYPp2p, SG=mm2y
  C         0.00000000    -0.77430035     0.00000000
  C         1.19034900    -0.05633735     0.00000000
  C         1.19045500     1.34942365     0.00000000
  C         2.61021700     1.86763965     0.00000000
  C         3.42992300     0.59803765     0.00000000
  C         4.80572100     0.43784765     0.00000000
  C         5.33639700    -0.85074035     0.00000000
  C         4.49622700    -1.96253835     0.00000000
  C         3.11403500    -1.80600335     0.00000000
  C         2.58445200    -0.52084635     0.00000000
  C         0.00000000     2.06274665     0.00000000
  C        -1.19034900    -0.05633735     0.00000000
  C        -1.19045500     1.34942365     0.00000000
  C        -2.61021700     1.86763965     0.00000000
  C        -3.42992300     0.59803765     0.00000000
  C        -4.80572100     0.43784765     0.00000000
  C        -5.33639700    -0.85074035     0.00000000
  C        -4.49622700    -1.96253835     0.00000000
  C        -3.11403500    -1.80600335     0.00000000
  C        -2.58445200    -0.52084635     0.00000000
  H         0.00000000    -1.86074735     0.00000000
  H         5.46528200     1.30138165     0.00000000
  H         6.41313000    -0.98973835     0.00000000
  H         4.92469600    -2.96015535     0.00000000
  H         2.46360400    -2.67587635     0.00000000
  H         0.00000000     3.15004165     0.00000000
  H        -5.46528200     1.30138165     0.00000000
  H        -6.41313000    -0.98973835     0.00000000
  H        -4.92469600    -2.96015535     0.00000000
  H        -2.46360400    -2.67587635     0.00000000
  H         2.81931100     2.48951765     0.87933300
  H         2.81931100     2.48951765    -0.87933300
  H        -2.81931100     2.48951765     0.87933300
  H        -2.81931100     2.48951765    -0.87933300
