 Etot  =    -5304.298884
 Ekin  =     5495.980760
 Ecoul =     2157.628228
 Eenuc =   -12820.702324
 Exc   =     -137.205548
 1s       -925.674173
 2s       -136.476376
 2p       -122.628414
 3s        -25.010846
 3p        -20.441965
 3d        -13.184815
 4s         -3.482162
 4p         -2.152005
 4d         -0.282334
 5s         -0.172492
