atoms charge basis ------------------------------------------------ F 9.0 [2s1p] ------------------------------------------------ Hartree-Fock orbital energies -0.12556654 5 :(pz) | -0.48989743 -0.48989743 3,4 :(px, py) | | -1.41270974 2 :(2s) | | | | | -25.95558387 1 :(1s) E(LUMO) : 0.00000000 au (symmetry 0) - E(HOMO) : -0.48989743 au (symmetry 1) ------------------------------------------ gap : 0.48989743 au Molecular orbitals ------------------- Orbital 1 2 3 4 5 1 X :1s 0.9958 -0.2618 0.0000 0.0000 0.0000 2 X :1s 0.0173 1.0294 0.0000 0.0000 0.0000 3 X :2px 0.0000 0.0000 1.0000 0.0000 0.0000 4 X :2py 0.0000 0.0000 0.0000 1.0000 0.0000 5 X :2pz 0.0000 0.0000 0.0000 0.0000 1.0000 ====================================================================== ====================================================================== ====================================================================== ====================================================================== atoms charge basis ------------------------------------- F 9.0 [15s9p6d2f] ------------------------------------- Hartree-Fock orbital energies -0.35963246 -0.70625536 -0.70625536 -1.57454988 -26.38606401 0.19311200 0.19366706 0.19679976 0.19679976 0.86101311 0.86416435 0.86416435 0.87334308 0.87334308 1.10611930 1.10752839 1.10752839 1.35073492 2.78500066 2.79057066 2.79057066 2.80687277 2.80687277 4.75219150 4.77178023 (.....) E(LUMO) : 0.19311200 au (symmetry 1) - E(HOMO) : -0.70625536 au (symmetry 1) ------------------------------------------ gap : 0.89936736 au Orbital 1 2 3 4 5 6 7 7 X :1s 0.0202 -0.0047 0.0000 0.0000 0.0000 0.0000 -0.0012 8 X :1s 0.0791 -0.0191 0.0000 0.0000 0.0000 0.0000 -0.0041 9 X :1s 0.2304 -0.0596 0.0000 0.0000 0.0000 0.0000 -0.0169 10 X :1s 0.4330 -0.1402 0.0000 0.0000 0.0000 0.0000 -0.0266 11 X :1s 0.3497 -0.1763 0.0000 0.0000 0.0000 0.0000 -0.0669 12 X :1s 0.0438 0.1698 0.0000 0.0000 0.0000 0.0000 0.1402 13 X :1s -0.0090 0.6104 0.0000 0.0000 0.0000 0.0000 -0.0985 14 X :1s 0.0036 0.3608 0.0000 0.0000 0.0000 0.0000 0.9973 15 X :1s -0.0008 0.0068 0.0000 0.0000 0.0000 0.0000 -1.5430 25 X :2px 0.0000 0.0000 0.0000 0.0156 0.0000 0.0000 0.0000 26 X :2py 0.0000 0.0000 0.0156 0.0000 0.0000 0.0000 0.0000 27 X :2pz 0.0000 0.0000 0.0000 0.0000 0.0160 0.0034 0.0000 28 X :2px 0.0000 0.0000 0.0000 0.1050 0.0000 0.0000 0.0000 29 X :2py 0.0000 0.0000 0.1050 0.0000 0.0000 0.0000 0.0000 30 X :2pz 0.0000 0.0000 0.0000 0.0000 0.1074 0.0173 0.0000 31 X :2px 0.0000 0.0000 0.0000 0.3135 0.0000 0.0000 0.0000 32 X :2py 0.0000 0.0000 0.3135 0.0000 0.0000 0.0000 0.0000 33 X :2pz 0.0000 0.0000 0.0000 0.0000 0.3249 0.0753 0.0000 34 X :2px 0.0000 0.0000 0.0000 0.4872 0.0000 0.0000 0.0000 35 X :2py 0.0000 0.0000 0.4872 0.0000 0.0000 0.0000 0.0000 36 X :2pz 0.0000 0.0000 0.0000 0.0000 0.5058 0.0391 0.0000 37 X :2px 0.0000 0.0000 0.0000 0.3282 0.0000 0.0000 0.0000 38 X :2py 0.0000 0.0000 0.3282 0.0000 0.0000 0.0000 0.0000 39 X :2pz 0.0000 0.0000 0.0000 0.0000 0.2966 0.3655 0.0000 40 X :2px 0.0000 0.0000 0.0000 0.0233 0.0000 0.0000 0.0000 41 X :2py 0.0000 0.0000 0.0233 0.0000 0.0000 0.0000 0.0000 42 X :2pz 0.0000 0.0000 0.0000 0.0000 0.0079 -1.1732 0.0000 70 X :3d0 -0.0000 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.0119