 Etot  =      -53.585407
 Ekin  =       53.331119
 Ecoul =       22.264481
 Eenuc =     -123.346206
 Exc   =       -5.834802
 1sD       -14.638586
 1su       -14.584171
 2sD        -1.231480
 2su        -1.100563
 2pD        -0.813149
 2pu        -0.681345
