       #  Energy/Hartree           dE/eV        Osc.Str.   DX/a.u.   DY/a.u.   DZ/a.u.
       1   -640.55624274      3.13408391      0.00000000   0.00000  -0.00000  -0.00000
       2   -640.55417039      3.19047262      0.00001640  -0.00253   0.01997  -0.00392
       3   -640.54478322      3.44589747      0.00000000  -0.00000   0.00000   0.00000
       4   -640.41310967      7.02873484      0.58276763  -2.12020  -0.59544  -1.39231
