1.ATOM      Fe1                   5 CORE STATES
:1S 001: 1S                -513.261132356 Ry
:2S 001: 2S                 -59.164266214 Ry
:2PP001: 2P*                -50.868010258 Ry
:2P 001: 2P                 -49.950469147 Ry
:3S 001: 3S                  -5.880185348 Ry

        2.ATOM      O 1                   1 CORE STATES
:1S 002: 1S                 -36.682720921 Ry