1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.137673906 Ry :2S 001: 2S -59.058007224 Ry :2PP001: 2P* -50.760857624 Ry :2P 001: 2P -49.843376580 Ry :3S 001: 3S -5.723141162 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 331.494 0.000 0.000 -331.494 :1S 002: 1S -152.103652822 Ry :2S 002: 2S -11.727605562 Ry :2PP002: 2P* -8.133431374 Ry :2P 002: 2P -8.066089516 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.524740095 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 844.640 0.000 0.000 -844.640 :1S 004: 1S -2844.649629408 Ry :2S 004: 2S -451.633933998 Ry :2PP004: 2P* -425.848220028 Ry :2P 004: 2P -395.482875542 Ry :3S 004: 3S -95.638874372 Ry :3PP004: 3P* -84.772909840 Ry :3P 004: 3P -78.854428587 Ry :3DD004: 3D* -59.832582639 Ry :3D 004: 3D -58.566425428 Ry :4S 004: 4S -18.344894607 Ry :4PP004: 4P* -14.348093067 Ry :4P 004: 4P -13.090340660 Ry :4DD004: 4D* -6.541964113 Ry :4D 004: 4D -6.323855718 Ry