 Etot  =      -14.115512
 Ekin  =       14.003160
 Ecoul =        5.782640
 Eenuc =      -31.585064
 Exc   =       -2.316248
 1sD        -4.280148
 1su        -4.261874
 2sD        -0.525482
 2su        -0.442550
