 Etot  =    -1042.030238
 Ekin  =     1040.642716
 Ecoul =      441.867987
 Eenuc =    -2478.305541
 Exc   =      -46.235400
 1s       -213.881191
 2s        -24.113457
 2p        -20.526273
 3s         -2.649085
 3p         -1.654230
 3d         -0.118123
 4s         -0.150445
