1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212649857 Ry :2S 001: 2S -59.140275706 Ry :2PP001: 2P* -50.842215276 Ry :2P 001: 2P -49.924814636 Ry :3S 001: 3S -5.805737781 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.396 0.000 0.000 -400.396 :1S 002: 1S -152.080219038 Ry :2S 002: 2S -11.709471910 Ry :2PP002: 2P* -8.114838348 Ry :2P 002: 2P -8.047523354 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507699752 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 795.460 0.000 0.000 -795.460 :1S 004: 1S -2844.631775364 Ry :2S 004: 2S -451.615971407 Ry :2PP004: 2P* -425.830272115 Ry :2P 004: 2P -395.464921943 Ry :3S 004: 3S -95.620891696 Ry :3PP004: 3P* -84.754928189 Ry :3P 004: 3P -78.836447860 Ry :3DD004: 3D* -59.814596709 Ry :3D 004: 3D -58.548439658 Ry :4S 004: 4S -18.327058472 Ry :4PP004: 4P* -14.330270841 Ry :4P 004: 4P -13.072535165 Ry :4DD004: 4D* -6.524197956 Ry :4D 004: 4D -6.306095751 Ry