1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.243308024 Ry :2S 001: 2S -59.166859234 Ry :2PP001: 2P* -50.869139017 Ry :2P 001: 2P -49.951710605 Ry :3S 001: 3S -5.836259762 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.920 0.000 0.000 -583.920 :1S 002: 1S -860.072788182 Ry :2S 002: 2S -108.205115522 Ry :2PP002: 2P* -96.561684656 Ry :2P 002: 2P -93.874398417 Ry :3S 002: 3S -12.961896014 Ry :3PP002: 3P* -9.050854367 Ry :3P 002: 3P -8.681802380 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545023936 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 761.877 0.000 0.000 -761.877 :1S 004: 1S -2844.675596525 Ry :2S 004: 2S -451.659740342 Ry :2PP004: 2P* -425.874053869 Ry :2P 004: 2P -395.508699123 Ry :3S 004: 3S -95.664490032 Ry :3PP004: 3P* -84.798535806 Ry :3P 004: 3P -78.880044479 Ry :3DD004: 3D* -59.858221803 Ry :3D 004: 3D -58.592061174 Ry :4S 004: 4S -18.370288719 Ry :4PP004: 4P* -14.373476806 Ry :4P 004: 4P -13.115710463 Ry :4DD004: 4D* -6.567285733 Ry :4D 004: 4D -6.349169447 Ry