 Etot  =    -1505.370040
 Ekin  =     1503.671083
 Ecoul =      643.570145
 Eenuc =    -3592.300741
 Exc   =      -60.310526
 1sD      -297.985314
 1su      -297.985081
 2sD       -35.406126
 2su       -35.385237
 2pD       -30.962703
 2pu       -30.946856
 3sD        -4.083852
 3su        -4.045854
 3pD        -2.731972
 3pu        -2.694825
 3dD        -0.507344
 3du        -0.474958
