 Etot  =     -161.250340
 Ekin  =      160.718955
 Ecoul =       76.774839
 Eenuc =     -385.344451
 Exc   =      -13.399684
 1sD       -38.005004
 1su       -38.005004
 2sD        -2.347376
 2su        -2.347376
 2pD        -1.343362
 2pu        -1.343362
