1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.211949089 Ry :2S 001: 2S -59.139114335 Ry :2PP001: 2P* -50.841134299 Ry :2P 001: 2P -49.923726136 Ry :3S 001: 3S -5.803153200 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.239 0.000 0.000 -399.239 :1S 002: 1S -152.083225477 Ry :2S 002: 2S -11.711833201 Ry :2PP002: 2P* -8.117254437 Ry :2P 002: 2P -8.049936293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.508636418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.696 0.000 0.000 -789.696 :1S 004: 1S -2844.632615893 Ry :2S 004: 2S -451.616820524 Ry :2PP004: 2P* -425.831119431 Ry :2P 004: 2P -395.465769891 Ry :3S 004: 3S -95.621753141 Ry :3PP004: 3P* -84.755789029 Ry :3P 004: 3P -78.837309191 Ry :3DD004: 3D* -59.815456632 Ry :3D 004: 3D -58.549299775 Ry :4S 004: 4S -18.327919659 Ry :4PP004: 4P* -14.331131173 Ry :4P 004: 4P -13.073394612 Ry :4DD004: 4D* -6.525054817 Ry :4D 004: 4D -6.306952251 Ry