 Etot  =     -396.716081
 Ekin  =      395.878143
 Ecoul =      176.687950
 Eenuc =     -945.141155
 Exc   =      -24.141019
 1s        -87.789937
 2s         -7.699940
 2p         -5.751257
 3s         -0.630912
 3p         -0.261676
