1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536258837 Ry :2S 001: 2S -59.469999906 Ry :2PP001: 2P* -51.171245188 Ry :2P 001: 2P -50.253904241 Ry :3S 001: 3S -6.129460615 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.644581635 0.000000000 0.000000000 740.644581635 :1S 002: 1S -860.276434016 Ry :2S 002: 2S -108.409476361 Ry :2PP002: 2P* -96.765971511 Ry :2P 002: 2P -94.078696264 Ry :3S 002: 3S -13.166602734 Ry :3PP002: 3P* -9.255592417 Ry :3P 002: 3P -8.886553353 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.070964262 Ry :2S 003: 2S -25.192602885 Ry :2PP003: 2P* -19.947848321 Ry :2P 003: 2P -19.735277503 Ry