       #  Energy/Hartree           dE/eV        Osc.Str.   DX/a.u.   DY/a.u.   DZ/a.u.
       1   -640.55737756      3.18674006      0.00000000  -0.00000  -0.00000   0.00000
       2   -640.55620709      3.21858858      0.01721990   0.32501  -0.26095  -0.51411
       3   -640.54666049      3.47835150      0.00000000   0.00000  -0.00000  -0.00000
       4   -640.41886656      6.95562456      0.56008287  -2.10612  -0.56506  -1.35559
