       #  Energy/Hartree           dE/eV        Osc.Str.   DX/a.u.   DY/a.u.   DZ/a.u.
       1   -640.56405258      3.09020330      0.00000000  -0.00000   0.00000   0.00000
       2   -640.55984821      3.20460419      0.06874859  -0.72571   0.50677   0.98639
       3   -640.54856557      3.51160485      0.00000000   0.00000   0.00000   0.00000
       4   -640.42260367      6.93902816      0.55705781   2.08206   0.56496   1.38512
