       #  Energy/Hartree           dE/eV        Osc.Str.   DX/a.u.   DY/a.u.   DZ/a.u.
       1   -640.55949266      3.00450292      0.00000000  -0.00000   0.00000   0.00000
       2   -640.53859761      3.57305708      0.00366675  -0.06037  -0.15212  -0.23924
       3   -640.53009939      3.80429379      0.00000000   0.00000   0.00000   0.00000
       4   -640.40817006      7.12199076      0.63381503   2.16965   0.64644   1.47003
