 Etot  =     -161.601691
 Ekin  =      161.382981
 Ecoul =       79.804831
 Eenuc =     -389.308645
 Exc   =      -13.480857
 1sP       -37.736829
 2sP        -2.068484
 2pM        -1.063876
 2pP        -1.057299
 3sP        -0.103522
