diff --git a/REPLACE b/REPLACE index d0b6adce..04e50a6b 100755 --- a/REPLACE +++ b/REPLACE @@ -1,153 +1,182 @@ # This file contains all the renamings that occured between qp1 and qp2. - -qp_name mo_mono_elec_integral --rename=mo_mono_elec_integrals -qp_name mo_nucl_elec_integral --rename=mo_nucl_elec_integrals -qp_name mo_kinetic_integral --rename=mo_kinetic_integrals -qp_name disk_access_mo_one_integrals --replace="io_mo_one_e_integrals" -qp_name disk_access_mo_one_integrals --rename="io_mo_one_e_integrals" -qp_name disk_access_ao_one_integrals --rename="io_ao_one_e_integrals" +# +qp_name aa_operator_bielec -r aa_operator_two_e +qp_name ac_operator_bielec -r ac_operator_two_e +qp_name ao_bi_elec_integral_alpha -r ao_two_e_integral_alpha +qp_name ao_bi_elec_integral_alpha_tmp -r ao_two_e_integral_alpha_tmp +qp_name ao_bi_elec_integral_beta -r ao_two_e_integral_beta +qp_name ao_bi_elec_integral_beta_tmp -r ao_two_e_integral_beta_tmp +qp_name ao_bielec_integral_erf -r ao_two_e_integral_erf +qp_name ao_bielec_integral_erf_schwartz -r ao_two_e_integral_erf_schwartz +qp_name ao_bielec_integral -r ao_two_e_integral +qp_name ao_bielec_integral_schwartz_accel_erf -r ao_two_e_integral_schwartz_accel_erf +qp_name ao_bielec_integral_schwartz_accel -r ao_two_e_integral_schwartz_accel +qp_name ao_bielec_integral_schwartz -r ao_two_e_integral_schwartz +qp_name ao_bielec_integrals_erf_in_map_collector -r ao_two_e_integrals_erf_in_map_collector +qp_name ao_bielec_integrals_erf_in_map -r ao_two_e_integrals_erf_in_map +qp_name ao_bielec_integrals_erf_in_map_slave_inproc -r ao_two_e_integrals_erf_in_map_slave_inproc +qp_name ao_bielec_integrals_erf_in_map_slave -r ao_two_e_integrals_erf_in_map_slave +qp_name ao_bielec_integrals_erf_in_map_slave_tcp -r ao_two_e_integrals_erf_in_map_slave_tcp +qp_name ao_bielec_integrals_in_map_collector -r ao_two_e_integrals_in_map_collector +qp_name ao_bielec_integrals_in_map -r ao_two_e_integrals_in_map +qp_name ao_bielec_integrals_in_map_slave_inproc -r ao_two_e_integrals_in_map_slave_inproc +qp_name ao_bielec_integrals_in_map_slave -r ao_two_e_integrals_in_map_slave +qp_name ao_bielec_integrals_in_map_slave_tcp -r ao_two_e_integrals_in_map_slave_tcp +qp_name ao_integrals_n_e qp_name ao_mono_elec_integral --rename="ao_one_e_integrals" -qp_name disk_access_ao_integrals --rename="io_ao_two_e_integrals" -qp_name disk_access_mo_integrals --rename="io_mo_two_e_integrals" -qp_name io_mo_integrals --rename="io_mo_two_e_integrals" -qp_name io_ao_integrals --rename="io_ao_two_e_integrals" -qp_name read_ao_integrals --rename="read_ao_two_e_integrals" -qp_name read_mo_integrals --rename="read_mo_two_e_integrals" -qp_name write_mo_integrals --rename="write_mo_two_e_integrals" -qp_name write_ao_integrals --rename="write_ao_two_e_integrals" -qp_name ao_two_e_integrals --rename="ao_two_e_ints" -qp_name mo_two_e_integrals --rename="mo_two_e_ints" -qp_name mo_two_e_erf_integrals --rename="mo_two_e_erf_ints" +qp_name ao_mono_elec_integral --rename=ao_one_e_integrals +qp_name ao_nucl_elec_integrals_per_atom -r ao_integrals_n_e_per_atom +qp_name ao_nucl_elec_integrals_per_atom -r ao_integrals_n_e_per_atom +qp_name ao_nucl_elec_integrals -r ao_integrals_n_e +qp_name ao_nucl_elec_integrals -r ao_integrals_n_e +qp_name ao_nucl_elec_interals -r ao_integrals_n_e +qp_name ao_nucl_elec_interals -r ao_integrals_n_e +qp_name a_operator_bielec -r a_operator_two_e qp_name ao_two_e_erf_integrals --rename="ao_two_e_erf_ints" -qp_name ezfio_set_mo_two_e_ints_io_mo_integrals -r ezfio_set_mo_two_e_ints_io_mo_two_e_integrals -qp_name ezfio_set_ao_two_e_ints_io_ao_integrals -r ezfio_set_ao_two_e_ints_io_ao_two_e_integrals -qp_name mo_tot_num -r mo_num -qp_name ezfio_set_mo_basis_mo_tot_num -r ezfio_set_mo_basis_mo_num -qp_name ezfio_get_mo_basis_mo_tot_num -r ezfio_get_mo_basis_mo_num -qp_name ezfio_set_ao_two_e_integrals_disk_access_ao_integrals -r ezfio_set_ao_two_e_integrals_io_ao_two_e_integrals -qp_name ezfio_set_mo_two_e_integrals_disk_access_mo_integrals -r ezfio_set_mo_two_e_integrals_io_mo_two_e_integrals -qp_name ezfio_set_mo_two_e_integrals_io_mo_two_e_integrals -r ezfio_set_mo_two_e_ints_io_mo_two_e_integrals -qp_name ezfio_get_mo_two_e_integrals_io_mo_two_e_integrals -r ezfio_get_mo_two_e_ints_io_mo_two_e_integrals -qp_name ezfio_set_ao_two_e_integrals_io_ao_two_e_integrals -r ezfio_set_ao_two_e_ints_io_ao_two_e_integrals -qp_name ezfio_get_ao_two_e_integrals_io_ao_two_e_integrals -r ezfio_get_ao_two_e_ints_io_ao_two_e_integrals -qp_name ezfio_set_ao_two_e_erf_integrals_disk_access_ao_integrals_erf -r ezfio_set_ao_two_e_erf_ints_io_ao_two_e_integrals_erf -qp_name ezfio_set_mo_two_e_erf_integrals_disk_access_mo_integrals_erf -r ezfio_set_mo_two_e_erf_ints_io_mo_two_e_integrals_erf +qp_name ao_two_e_erf_integrals --rename=ao_two_e_erf_ints +qp_name ao_two_e_integrals --rename="ao_two_e_ints" +qp_name ao_two_e_integrals --rename=ao_two_e_ints +qp_name bielec +qp_name bielec_integrals_index_reverse -r two_e_integrals_index_reverse +qp_name bielec_integrals_index -r two_e_integrals_index +qp_name bi_elec_ref_bitmask_energy -r ref_bitmask_two_e_energy +qp_name bielec -r two-electron +qp_name bielec_tmp_0_idx -r two_e_tmp_0_idx +qp_name bielec_tmp_0 -r two_e_tmp_0 +qp_name bielec_tmp_1 -r two_e_tmp_1 +qp_name bielec_tmp_2 -r two_e_tmp_2 +qp_name bielec_tmp_3 -r two_e_tmp_3 +qp_name bielectronic -r two-electron +qp_name compute_ao_bielec_integrals_erf -r compute_ao_two_e_integrals_erf +qp_name compute_ao_bielec_integrals -r compute_ao_two_e_integrals +qp_name connected_to_ref_by_mono -r connected_to_ref_by_single +qp_name data_one_body_alpha_dm_mo -r data_one_body_dm_alpha_mo +qp_name data_one_body_beta_dm_mo -r data_one_body_dm_beta_mo +qp_name data_one_body_dm_alpha_mo -r data_one_e_dm_alpha_mo +qp_name data_one_body_dm_beta_mo -r data_one_e_dm_beta_mo +qp_name diag_H_mat_elem_monoelec -r diag_H_mat_elem_one_e +qp_name disk_access_ao_integrals_erf qp_name disk_access_ao_integrals_erf io_ao_integrals_erf qp_name disk_access_ao_integrals_erf -r io_ao_integrals_erf +qp_name disk_access_ao_integrals --rename="io_ao_two_e_integrals" +qp_name disk_access_ao_integrals --rename=io_ao_two_e_integrals +qp_name disk_access_ao_one_integrals --rename="io_ao_one_e_integrals" +qp_name disk_access_ao_one_integrals --rename=io_ao_one_e_integrals qp_name disk_access_mo_integrals_erf -r io_mo_integrals_erf -qp_name write_mo_integrals_erf -r write_mo_two_e_integrals_erf -qp_name read_mo_integrals_erf -r read_mo_two_e_integrals_erf -qp_name ao_integrals_n_e -qp_name ao_nucl_elec_interals -r ao_integrals_n_e -qp_name ao_nucl_elec_integrals -r ao_integrals_n_e -qp_name ao_nucl_elec_integrals_per_atom -r ao_integrals_n_e_per_atom -qp_name bi_elec_ref_bitmask_energy -r ref_bitmask_two_e_energy -qp_name mono_elec_ref_bitmask_energy -r ref_bitmask_one_e_energy -qp_name kinetic_ref_bitmask_energy -r ref_bitmask_kinetic_energy -qp_name nucl_elec_ref_bitmask_energy -r ref_bitmask_e_n_energy -qp_name disk_access_ao_integrals_erf -qp_name mo_bielec_integral_jj -qp_name mo_bielec_integral_jj -r mo_two_e_integrals_jj -qp_name mo_bielec_integral_jj_anti -r mo_two_e_integrals_jj_anti -qp_name mo_bielec_integral_jj_anti_from_ao -r mo_two_e_integrals_jj_anti_from_ao -qp_name mo_bielec_integral_jj_anti_exchange -r mo_two_e_integrals_jj_exchange -qp_name mo_bielec_integral_jj_exchange -r mo_two_e_integrals_jj_exchange -qp_name mo_bielec_integral_jj_exchange_from_ao -r mo_two_e_integrals_jj_exchange_from_ao -qp_name mo_bielec_integral_vv_anti_from_ao -r mo_two_e_integrals_vv_anti_from_ao -qp_name mo_bielec_integral_vv_exchange_from_ao -r mo_two_e_integrals_vv_exchange_from_ao -qp_name mo_bielec_integral_vv_from_ao -r mo_two_e_integrals_vv_from_ao -qp_name mo_bielec_integrals_erf_in_map -r mo_two_e_integrals_erf_in_map -qp_name mo_bielec_integrals_in_map -r mo_two_e_integrals_in_map -qp_name ao_bielec_integrals_in_map -r ao_two_e_integrals_in_map -qp_name ao_bielec_integrals_erf_in_map -r ao_two_e_integrals_erf_in_map -qp_name mo_mono_elec_integrals -r mo_one_e_integrals -qp_name mo_nucl_elec_integrals -r mo_integrals_n_e -qp_name mo_nucl_elec_integrals_per_atom -r mo_integrals_n_e_per_atom -qp_name I_x1_pol_mult_mono_elec -r I_x1_pol_mult_one_e -qp_name I_x2_pol_mult_mono_elec -r I_x2_pol_mult_one_e +qp_name disk_access_mo_integrals --rename="io_mo_two_e_integrals" +qp_name disk_access_mo_integrals --rename=io_mo_two_e_integrals +qp_name disk_access_mo_one_integrals --rename="io_mo_one_e_integrals" +qp_name disk_access_mo_one_integrals --rename=io_mo_one_e_integrals +qp_name disk_access_mo_one_integrals --replace="io_mo_one_e_integrals" +qp_name disk_access_nuclear_repulsion --rename=io_nuclear_repulsion +qp_name do_mono_excitation -r do_single_excitation +qp_name ezfio_get_ao_two_e_integrals_io_ao_two_e_integrals -r ezfio_get_ao_two_e_ints_io_ao_two_e_integrals +qp_name ezfio_get_mo_basis_mo_tot_num -r ezfio_get_mo_basis_mo_num +qp_name ezfio_get_mo_two_e_integrals_io_mo_two_e_integrals -r ezfio_get_mo_two_e_ints_io_mo_two_e_integrals +qp_name ezfio_set_ao_two_e_erf_integrals_disk_access_ao_integrals_erf -r ezfio_set_ao_two_e_erf_ints_io_ao_two_e_integrals_erf +qp_name ezfio_set_ao_two_e_integrals_disk_access_ao_integrals -r ezfio_set_ao_two_e_integrals_io_ao_two_e_integrals +qp_name ezfio_set_ao_two_e_integrals_io_ao_two_e_integrals -r ezfio_set_ao_two_e_ints_io_ao_two_e_integrals +qp_name ezfio_set_ao_two_e_ints_io_ao_integrals -r ezfio_set_ao_two_e_ints_io_ao_two_e_integrals +qp_name ezfio_set_aux_quantities_data_one_body_alpha_dm_mo -r ezfio_set_aux_quantities_data_one_e_alpha_dm_mo +qp_name ezfio_set_aux_quantities_data_one_body_beta_dm_mo -r ezfio_set_aux_quantities_data_one_e_beta_dm_mo +qp_name ezfio_set_aux_quantities_data_one_e_alpha_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_alpha_mo +qp_name ezfio_set_aux_quantities_data_one_e_beta_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_beta_mo +qp_name ezfio_set_mo_basis_mo_tot_num -r ezfio_set_mo_basis_mo_num +qp_name ezfio_set_mo_two_e_erf_integrals_disk_access_mo_integrals_erf -r ezfio_set_mo_two_e_erf_ints_io_mo_two_e_integrals_erf +qp_name ezfio_set_mo_two_e_integrals_disk_access_mo_integrals -r ezfio_set_mo_two_e_integrals_io_mo_two_e_integrals +qp_name ezfio_set_mo_two_e_integrals_io_mo_two_e_integrals -r ezfio_set_mo_two_e_ints_io_mo_two_e_integrals +qp_name ezfio_set_mo_two_e_integrals_io_mo_two_e_integrals -r ezfio_set_mo_two_e_ints_io_mo_two_e_integrals +qp_name ezfio_set_mo_two_e_ints_io_mo_integrals -r ezfio_set_mo_two_e_ints_io_mo_two_e_integrals +qp_name get_ao_bielec_integral_erf -r get_ao_two_e_integral_erf +qp_name get_ao_bielec_integral -r get_ao_two_e_integral +qp_name get_ao_bielec_integrals_erf_non_zero -r get_ao_two_e_integrals_erf_non_zero +qp_name get_ao_bielec_integrals_erf -r get_ao_two_e_integrals_erf +qp_name get_ao_bielec_integrals_non_zero -r get_ao_two_e_integrals_non_zero +qp_name get_ao_bielec_integrals -r get_ao_two_e_integrals +qp_name get_excitation_degree_vector_mono_or_exchange -r get_excitation_degree_vector_single_or_exchange_or_exchange +qp_name get_excitation_degree_vector_mono_or_exchange_verbose -r get_excitation_degree_vector_single_or_exchange_verbose +qp_name get_excitation_degree_vector_mono -r get_excitation_degree_vector_single +qp_name get_excitation_degree_vector_single_or_exchange_or_exchange -r get_excitation_degree_vector_single_or_exchange +qp_name get_mo_bielec_integral_erf -r get_mo_two_e_integral_erf +qp_name get_mo_bielec_integral -r get_two_e_integral +qp_name get_mo_bielec_integral_schwartz -r get_mo_two_e_integral_schwartz +qp_name get_mo_bielec_integrals_coulomb_ii -r get_mo_two_e_integrals_coulomb_ii +qp_name get_mo_bielec_integrals_coulomb -r get_mo_two_e_integrals_coulomb +qp_name get_mo_bielec_integrals_erf_coulomb_ii -r get_mo_two_e_integrals_erf_coulomb_ii +qp_name get_mo_bielec_integrals_erf_exch_ii -r get_mo_two_e_integrals_erf_exch_ii +qp_name get_mo_bielec_integrals_erf_i1j1 -r get_mo_two_e_integrals_erf_i1j1 +qp_name get_mo_bielec_integrals_erf_ij -r get_mo_two_e_integrals_erf_ij +qp_name get_mo_bielec_integrals_erf -r get_mo_two_e_integrals_erf +qp_name get_mo_bielec_integrals_exch_ii -r get_mo_two_e_integrals_exch_ii +qp_name get_mo_bielec_integrals_i1j1 -r get_mo_two_e_integrals_i1j1 +qp_name get_mo_bielec_integrals_ij -r get_mo_two_e_integrals_ij +qp_name get_mo_bielec_integrals -r get_mo_two_e_integrals +qp_name get_mono_excitation_from_fock -r get_single_excitation_from_fock +qp_name get_mono_excitation -r get_single_excitation +qp_name get_mono_excitation_spin +qp_name get_mono_excitation_spin -r get_single_excitation_spin +qp_name give_polynom_mult_center_mono_elec_erf_opt -r give_polynomial_mult_center_one_e_erf_opt +qp_name give_polynom_mult_center_mono_elec_erf -r give_polynomial_mult_center_one_e_erf qp_name give_polynom_mult_center_mono_elec give_polynomial_mult_center_one_e qp_name give_polynom_mult_center_mono_elec -r give_polynomial_mult_center_one_e -qp_name give_polynom_mult_center_mono_elec_erf -r give_polynomial_mult_center_one_e_erf -qp_name give_polynom_mult_center_mono_elec_erf_opt -r give_polynomial_mult_center_one_e_erf_opt -qp_name i_H_j_mono_spin_monoelec -r i_H_j_mono_spin_one_e -qp_name diag_H_mat_elem_monoelec -r diag_H_mat_elem_one_e -qp_name i_H_j_monoelec -r i_H_j_one_e -qp_name get_mo_bielec_integral -r get_two_e_integral -qp_name ao_bielec_integrals_in_map_slave_tcp -r ao_two_e_integrals_in_map_slave_tcp -qp_name get_ao_bielec_integrals_non_zero -r get_ao_two_e_integrals_non_zero -qp_name bielec -qp_name bielec -r two-electron -qp_name ao_bielec_integral -r ao_two_e_integral -qp_name compute_ao_bielec_integrals -r compute_ao_two_e_integrals -qp_name mo_bielec_integral_jj_from_ao -r mo_two_e_integral_jj_from_ao -qp_name bielec_tmp_1 -r two_e_tmp_1 -qp_name bielec_tmp_2 -r two_e_tmp_2 -qp_name bielec_tmp_3 -r two_e_tmp_3 -qp_name mo_bielec_integrals_index -r mo_two_e_integrals_index -qp_name bielec_tmp_0_idx -r two_e_tmp_0_idx -qp_name bielec_tmp_0 -r two_e_tmp_0 -qp_name get_ao_bielec_integrals -r get_ao_two_e_integrals -qp_name bielectronic -r two-electron -qp_name bielec_integrals_index -r two_e_integrals_index -qp_name mo_bielec_integral -r mo_two_e_integral -qp_name mo_bielec_integrals_ij -r mo_two_e_integrals_ij -qp_name get_mo_bielec_integrals_ij -r get_mo_two_e_integrals_ij -qp_name get_mo_bielec_integrals_i1j1 -r get_mo_two_e_integrals_i1j1 -qp_name get_mo_bielec_integrals_coulomb -r get_mo_two_e_integrals_coulomb -qp_name get_mo_bielec_integrals_coulomb_ii -r get_mo_two_e_integrals_coulomb_ii -qp_name get_mo_bielec_integrals_exch_ii -r get_mo_two_e_integrals_exch_ii -qp_name get_mo_bielec_integrals -r get_mo_two_e_integrals -qp_name get_ao_bielec_integrals_erf -r get_ao_two_e_integrals_erf -qp_name save_erf_bielec_ints_mo_into_ints_mo -r save_erf_two_e_ints_mo_into_ints_mo -qp_name get_mo_bielec_integral_erf -r get_mo_two_e_integral_erf -qp_name get_ao_bielec_integral_erf -r get_ao_two_e_integral_erf -qp_name bielec_integrals_index_reverse -r two_e_integrals_index_reverse -qp_name get_mo_bielec_integrals_erf -r get_mo_two_e_integrals_erf -qp_name ao_bielec_integral_schwartz -r ao_two_e_integral_schwartz -qp_name get_mo_bielec_integrals_erf_ij -r get_mo_two_e_integrals_erf_ij -qp_name get_mo_bielec_integrals_erf_i1j1 -r get_mo_two_e_integrals_erf_i1j1 -qp_name get_mo_bielec_integral_schwartz -r get_mo_two_e_integral_schwartz -qp_name get_ao_bielec_integrals_erf_non_zero -r get_ao_two_e_integrals_erf_non_zero -qp_name compute_ao_bielec_integrals_erf -r compute_ao_two_e_integrals_erf -qp_name mo_bielec_integrals_erf_index -r mo_two_e_integrals_erf_index -qp_name get_mo_bielec_integrals_erf_exch_ii -r get_mo_two_e_integrals_erf_exch_ii -qp_name get_mo_bielec_integrals_erf_coulomb_ii -r get_mo_two_e_integrals_erf_coulomb_ii -qp_name mo_bielec_integral_erf -r mo_two_e_integral_erf -qp_name i_H_j_bielec -r i_H_j_two_e -qp_name H_S2_u_0_bielec_nstates_openmp_work -r H_S2_u_0_two_e_nstates_openmp_work +qp_name H_S2_u_0_bielec_nstates_openmp -r H_S2_u_0_two_e_nstates_openmp +qp_name H_S2_u_0_bielec_nstates_openmp_work_ qp_name H_S2_u_0_bielec_nstates_openmp_work_1 -r H_S2_u_0_two_e_nstates_openmp_work_1 qp_name H_S2_u_0_bielec_nstates_openmp_work_2 -r H_S2_u_0_two_e_nstates_openmp_work_2 qp_name H_S2_u_0_bielec_nstates_openmp_work_3 -r H_S2_u_0_two_e_nstates_openmp_work_3 qp_name H_S2_u_0_bielec_nstates_openmp_work_4 -r H_S2_u_0_two_e_nstates_openmp_work_4 -qp_name H_S2_u_0_bielec_nstates_openmp -r H_S2_u_0_two_e_nstates_openmp -qp_name ac_operator_bielec -r ac_operator_two_e -qp_name aa_operator_bielec -r aa_operator_two_e -qp_name a_operator_bielec -r a_operator_two_e -qp_name u_0_H_u_0_bielec -r u_0_H_u_0_two_e qp_name H_S2_u_0_bielec_nstates_openmp_work_$N_int -qp_name H_S2_u_0_bielec_nstates_openmp_work_$N_int #-r "H_S2_u_0_two_e_nstates_openmp_work_$N_int" qp_name H_S2_u_0_bielec_nstates_openmp_work_$N_int -r "H_S2_u_0_two_e_nstates_openmp_work_$N_int" -qp_name ao_bielec_integral_erf -r ao_two_e_integral_erf -qp_name psi_energy_bielec -r psi_energy_two_e -qp_name ao_bielec_integrals_in_map_slave_inproc -r ao_two_e_integrals_in_map_slave_inproc -qp_name ao_bielec_integrals_in_map_collector -r ao_two_e_integrals_in_map_collector -qp_name ao_bielec_integral_schwartz_accel -r ao_two_e_integral_schwartz_accel -qp_name get_ao_bielec_integral -r get_ao_two_e_integral -qp_name ao_bielec_integrals_in_map_slave -r ao_two_e_integrals_in_map_slave -qp_name ao_bielec_integral_erf_schwartz -r ao_two_e_integral_erf_schwartz -qp_name ao_bielec_integral_schwartz_accel_erf -r ao_two_e_integral_schwartz_accel_erf -qp_name ao_bielec_integrals_erf_in_map_slave_tcp -r ao_two_e_integrals_erf_in_map_slave_tcp -qp_name ao_bielec_integrals_erf_in_map_slave -r ao_two_e_integrals_erf_in_map_slave -qp_name ao_bielec_integrals_erf_in_map_slave_inproc -r ao_two_e_integrals_erf_in_map_slave_inproc -qp_name ao_bielec_integrals_erf_in_map_collector -r ao_two_e_integrals_erf_in_map_collector -qp_name save_erf_bielec_ints_ao_into_ints_ao -r save_erf_two_e_ints_ao_into_ints_ao -qp_name save_erf_bi_elec_integrals_mo -r save_erf_two_e_integrals_mo -qp_name ao_bi_elec_integral_beta -r ao_two_e_integral_beta -qp_name ao_bi_elec_integral_alpha -r ao_two_e_integral_alpha -qp_name ao_bi_elec_integral_alpha_tmp -r ao_two_e_integral_alpha_tmp -qp_name ao_bi_elec_integral_beta_tmp -r ao_two_e_integral_beta_tmp -qp_name data_one_body_alpha_dm_mo -r data_one_body_dm_alpha_mo -qp_name data_one_body_beta_dm_mo -r data_one_body_dm_beta_mo +qp_name H_S2_u_0_bielec_nstates_openmp_work_$N_int #-r "H_S2_u_0_two_e_nstates_openmp_work_$N_int" +qp_name H_S2_u_0_bielec_nstates_openmp_work -r H_S2_u_0_two_e_nstates_openmp_work +qp_name H_S2_u_0_bielec_nstates_openmp_work_ -r H_S2_u_0_two_e_nstates_openmp_work_ +qp_name i_H_j_bielec -r i_H_j_two_e +qp_name i_H_j_monoelec -r i_H_j_one_e +qp_name i_H_j_monoelec -r i_H_j_one_e +qp_name i_H_j_mono_spin_monoelec -r i_H_j_mono_spin_one_e +qp_name i_h_j_mono_spin -r i_h_j_single_spin +qp_name io_ao_integrals --rename="io_ao_two_e_integrals" +qp_name io_ao_integrals --rename=io_ao_two_e_integrals +qp_name io_mo_integrals --rename="io_mo_two_e_integrals" +qp_name io_mo_integrals --rename=io_mo_two_e_integrals +qp_name is_connected_to_by_mono -r is_connected_to_by_single +qp_name i_Wee_j_mono -r i_Wee_j_single +qp_name I_x1_pol_mult_mono_elec -r I_x1_pol_mult_one_e +qp_name I_x2_pol_mult_mono_elec -r I_x2_pol_mult_one_e +qp_name kinetic_ref_bitmask_energy -r ref_bitmask_kinetic_energy +qp_name mo_bielec_integral_erf -r mo_two_e_integral_erf +qp_name mo_bielec_integral_jj +qp_name mo_bielec_integral_jj_anti_exchange -r mo_two_e_integrals_jj_exchange +qp_name mo_bielec_integral_jj_anti_from_ao -r mo_two_e_integrals_jj_anti_from_ao +qp_name mo_bielec_integral_jj_anti -r mo_two_e_integrals_jj_anti +qp_name mo_bielec_integral_jj_exchange_from_ao -r mo_two_e_integrals_jj_exchange_from_ao +qp_name mo_bielec_integral_jj_exchange -r mo_two_e_integrals_jj_exchange +qp_name mo_bielec_integral_jj_from_ao -r mo_two_e_integral_jj_from_ao +qp_name mo_bielec_integral_jj -r mo_two_e_integrals_jj +qp_name mo_bielec_integral -r mo_two_e_integral +qp_name mo_bielec_integrals_erf_index -r mo_two_e_integrals_erf_index +qp_name mo_bielec_integrals_erf_in_map -r mo_two_e_integrals_erf_in_map +qp_name mo_bielec_integrals_ij -r mo_two_e_integrals_ij +qp_name mo_bielec_integrals_index -r mo_two_e_integrals_index +qp_name mo_bielec_integrals_in_map -r mo_two_e_integrals_in_map +qp_name mo_bielec_integral_vv_anti_from_ao -r mo_two_e_integrals_vv_anti_from_ao +qp_name mo_bielec_integral_vv_exchange_from_ao -r mo_two_e_integrals_vv_exchange_from_ao +qp_name mo_bielec_integral_vv_from_ao -r mo_two_e_integrals_vv_from_ao +qp_name mo_kinetic_integral --rename=mo_kinetic_integrals +qp_name mo_mono_elec_integral --rename=mo_mono_elec_integrals +qp_name mo_mono_elec_integrals -r mo_one_e_integrals +qp_name mono_elec_ref_bitmask_energy -r ref_bitmask_one_e_energy +qp_name mono_excitation_wee -r single_excitation_wee +qp_name mo_nucl_elec_integral --rename=mo_nucl_elec_integrals +qp_name mo_nucl_elec_integrals_per_atom -r mo_integrals_n_e_per_atom +qp_name mo_nucl_elec_integrals -r mo_integrals_n_e +qp_name mo_nucl_elec_integrals -r mo_integrals_n_e +qp_name mo_tot_num -r mo_num +qp_name mo_two_e_erf_integrals --rename="mo_two_e_erf_ints" +qp_name mo_two_e_erf_integrals --rename=mo_two_e_erf_ints +qp_name mo_two_e_integrals --rename="mo_two_e_ints" +qp_name mo_two_e_integrals --rename=mo_two_e_ints +qp_name nucl_elec_ref_bitmask_energy -r ref_bitmask_n_e_energy qp_name one_body_dm_alpha_ao_for_dft -r one_e_dm_alpha_ao_for_dft qp_name one_body_dm_alpha_at_r -r one_e_dm_alpha_at_r qp_name one_body_dm_ao_alpha -r one_e_dm_ao_alpha @@ -156,682 +185,58 @@ qp_name one_body_dm_average_mo_for_dft -r one_e_dm_average_mo_for_dft qp_name one_body_dm_beta_ao_for_dft -r one_e_dm_beta_ao_for_dft qp_name one_body_dm_beta_at_r -r one_e_dm_beta_at_r qp_name one_body_dm_dagger_mo_spin_index -r one_e_dm_dagger_mo_spin_index -qp_name one_body_dm_mo -r one_e_dm_mo -qp_name one_body_dm_mo_alpha -r one_e_dm_mo_alpha qp_name one_body_dm_mo_alpha_average -r one_e_dm_mo_alpha_average qp_name one_body_dm_mo_alpha_for_dft -r one_e_dm_mo_alpha_for_dft -qp_name one_body_dm_mo_beta -r one_e_dm_mo_beta +qp_name one_body_dm_mo_alpha -r one_e_dm_mo_alpha qp_name one_body_dm_mo_beta_average -r one_e_dm_mo_beta_average qp_name one_body_dm_mo_beta_for_dft -r one_e_dm_mo_beta_for_dft +qp_name one_body_dm_mo_beta -r one_e_dm_mo_beta qp_name one_body_dm_mo_diff -r one_e_dm_mo_diff qp_name one_body_dm_mo_for_dft -r one_e_dm_mo_for_dft +qp_name one_body_dm_mo -r one_e_dm_mo qp_name one_body_dm_mo_spin_index -r one_e_dm_mo_spin_index qp_name one_body_grad_2_dm_alpha_at_r -r one_e_grad_2_dm_alpha_at_r qp_name one_body_grad_2_dm_beta_at_r -r one_e_grad_2_dm_beta_at_r qp_name one_body_spin_density_ao -r one_e_spin_density_ao qp_name one_body_spin_density_mo -r one_e_spin_density_mo -qp_name one_electron_energy -r one_e_energy qp_name one_dm_alpha_in_r -r one_e_dm_alpha_in_r qp_name one_dm_and_grad_alpha_in_r -r one_e_dm_and_grad_alpha_in_r qp_name one_dm_and_grad_beta_in_r -r one_e_dm_and_grad_beta_in_r qp_name one_dm_beta_in_r -r one_e_dm_beta_in_r -qp_name ezfio_set_aux_quantities_data_one_body_alpha_dm_mo -r ezfio_set_aux_quantities_data_one_e_alpha_dm_mo -qp_name ezfio_set_aux_quantities_data_one_body_beta_dm_mo -r ezfio_set_aux_quantities_data_one_e_beta_dm_mo -qp_name data_one_body_dm_alpha_mo -r data_one_e_dm_alpha_mo -qp_name data_one_body_dm_beta_mo -r data_one_e_dm_beta_mo -qp_name save_one_body_dm -r save_one_e_dm -qp_name ezfio_set_aux_quantities_data_one_e_alpha_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_alpha_mo -qp_name ezfio_set_aux_quantities_data_one_e_beta_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_beta_mo -qp_name two_electron_energy -r two_e_energy -qp_name do_mono_excitation -r do_single_excitation -qp_name get_mono_excitation -r get_single_excitation -qp_name get_mono_excitation_from_fock -r get_single_excitation_from_fock -qp_name is_connected_to_by_mono -r is_connected_to_by_single -qp_name connected_to_ref_by_mono -r connected_to_ref_by_single -qp_name mono_excitation_wee -r single_excitation_wee -qp_name get_mono_excitation_spin -qp_name get_mono_excitation_spin -r get_single_excitation_spin -qp_name get_excitation_degree_vector_mono -r get_excitation_degree_vector_single -qp_name get_excitation_degree_vector_mono_or_exchange -r get_excitation_degree_vector_single_or_exchange_or_exchange -qp_name get_excitation_degree_vector_single_or_exchange_or_exchange -r get_excitation_degree_vector_single_or_exchange -qp_name get_excitation_degree_vector_mono_or_exchange_verbose -r get_excitation_degree_vector_single_or_exchange_verbose -qp_name i_h_j_mono_spin -r i_h_j_single_spin -qp_name i_Wee_j_mono -r i_Wee_j_single - -qp_name potential_sr_x_alpha_ao_lda --rename=potential_x_alpha_ao_sr_lda -qp_name potential_sr_x_beta_ao_lda --rename=potential_x_beta_ao_sr_lda +qp_name one_electron_energy -r one_e_energy qp_name potential_sr_c_alpha_ao_lda --rename=potential_c_alpha_ao_sr_lda +qp_name potential_sr_c_alpha_ao_pbe --rename=potential_c_alpha_ao_sr_pbe qp_name potential_sr_c_beta_ao_lda --rename=potential_c_beta_ao_sr_lda -qp_name potential_sr_xc_alpha_ao_lda --rename=potential_xc_alpha_ao_sr_lda -qp_name potential_sr_xc_beta_ao_lda --rename=potential_xc_beta_ao_sr_lda - -qp_name potential_sr_x_alpha_ao_pbe --rename=potential_x_alpha_ao_sr_pbe -qp_name potential_sr_x_beta_ao_pbe --rename=potential_x_beta_ao_sr_pbe -qp_name potential_sr_c_alpha_ao_pbe --rename=potential_c_alpha_ao_sr_pbe +qp_name potential_sr_c_beta_ao_lda --rename=potential_c_beta_ao_sr_lda qp_name potential_sr_c_beta_ao_pbe --rename=potential_c_beta_ao_sr_pbe +qp_name potential_sr_c_beta_ao_pbe --rename=potential_c_beta_ao_sr_pbe +qp_name potential_sr_x_alpha_ao_lda --rename=potential_x_alpha_ao_sr_lda +qp_name potential_sr_x_alpha_ao_pbe --rename=potential_x_alpha_ao_sr_pbe +qp_name potential_sr_x_beta_ao_lda --rename=potential_x_beta_ao_sr_lda +qp_name potential_sr_x_beta_ao_lda --rename=potential_x_beta_ao_sr_lda +qp_name potential_sr_x_beta_ao_pbe --rename=potential_x_beta_ao_sr_pbe +qp_name potential_sr_x_beta_ao_pbe --rename=potential_x_beta_ao_sr_pbe +qp_name potential_sr_xc_alpha_ao_lda --rename=potential_xc_alpha_ao_sr_lda qp_name potential_sr_xc_alpha_ao_pbe --rename=potential_xc_alpha_ao_sr_pbe +qp_name potential_sr_xc_beta_ao_lda --rename=potential_xc_beta_ao_sr_lda +qp_name potential_sr_xc_beta_ao_lda --rename=potential_xc_beta_ao_sr_lda qp_name potential_sr_xc_beta_ao_pbe --rename=potential_xc_beta_ao_sr_pbe - - -qp_name mo_mono_elec_integral --rename=mo_mono_elec_integrals -qp_name mo_mono_elec_integral --rename=mo_mono_elec_integrals -qp_name mo_nucl_elec_integral --rename=mo_nucl_elec_integrals -qp_name mo_kinetic_integral --rename=mo_kinetic_integrals -qp_name disk_access_mo_one_integrals --rename=io_mo_one_e_integrals -qp_name disk_access_ao_one_integrals --rename=io_ao_one_e_integrals -qp_name ao_mono_elec_integral --rename=ao_one_e_integrals -qp_name disk_access_ao_integrals --rename=io_ao_two_e_integrals -qp_name disk_access_mo_integrals --rename=io_mo_two_e_integrals -qp_name io_mo_integrals --rename=io_mo_two_e_integrals -qp_name io_ao_integrals --rename=io_ao_two_e_integrals -qp_name read_ao_integrals --rename=read_ao_two_e_integrals -qp_name read_mo_integrals --rename=read_mo_two_e_integrals -qp_name write_mo_integrals --rename=write_mo_two_e_integrals -qp_name write_ao_integrals --rename=write_ao_two_e_integrals -qp_name ao_two_e_integrals --rename=ao_two_e_ints -qp_name mo_two_e_integrals --rename=mo_two_e_ints -qp_name mo_two_e_erf_integrals --rename=mo_two_e_erf_ints -qp_name ao_two_e_erf_integrals --rename=ao_two_e_erf_ints -qp_name ezfio_set_mo_two_e_ints_io_mo_integrals -r ezfio_set_mo_two_e_ints_io_mo_two_e_integrals -qp_name ezfio_set_ao_two_e_ints_io_ao_integrals -r ezfio_set_ao_two_e_ints_io_ao_two_e_integrals -qp_name mo_tot_num -r mo_num -qp_name ezfio_set_mo_basis_mo_tot_num -r ezfio_set_mo_basis_mo_num -qp_name ezfio_get_mo_basis_mo_tot_num -r ezfio_get_mo_basis_mo_num -qp_name ezfio_set_ao_two_e_integrals_disk_access_ao_integrals -r ezfio_set_ao_two_e_integrals_io_ao_two_e_integrals -qp_name ezfio_set_mo_two_e_integrals_disk_access_mo_integrals -r ezfio_set_mo_two_e_integrals_io_mo_two_e_integrals -qp_name ezfio_set_mo_two_e_integrals_io_mo_two_e_integrals -r ezfio_set_mo_two_e_ints_io_mo_two_e_integrals -qp_name ezfio_get_mo_two_e_integrals_io_mo_two_e_integrals -r ezfio_get_mo_two_e_ints_io_mo_two_e_integrals -qp_name ezfio_set_ao_two_e_integrals_io_ao_two_e_integrals -r ezfio_set_ao_two_e_ints_io_ao_two_e_integrals -qp_name ezfio_get_ao_two_e_integrals_io_ao_two_e_integrals -r ezfio_get_ao_two_e_ints_io_ao_two_e_integrals -qp_name ezfio_set_ao_two_e_erf_integrals_disk_access_ao_integrals_erf -r ezfio_set_ao_two_e_erf_ints_io_ao_two_e_integrals_erf -qp_name ezfio_set_mo_two_e_erf_integrals_disk_access_mo_integrals_erf -r ezfio_set_mo_two_e_erf_ints_io_mo_two_e_integrals_erf -qp_name disk_access_ao_integrals_erf -r io_ao_integrals_erf -qp_name disk_access_mo_integrals_erf -r io_mo_integrals_erf -qp_name write_mo_integrals_erf -r write_mo_two_e_integrals_erf -qp_name read_mo_integrals_erf -r read_mo_two_e_integrals_erf -qp_name ao_integrals_n_e -qp_name ao_nucl_elec_interals -r ao_integrals_n_e -qp_name ao_nucl_elec_integrals -r ao_integrals_n_e -qp_name ao_nucl_elec_integrals_per_atom -r ao_integrals_n_e_per_atom -qp_name bi_elec_ref_bitmask_energy -r ref_bitmask_two_e_energy -qp_name mono_elec_ref_bitmask_energy -r ref_bitmask_one_e_energy -qp_name kinetic_ref_bitmask_energy -r ref_bitmask_kinetic_energy -qp_name nucl_elec_ref_bitmask_energy -r ref_bitmask_e_n_energy -qp_name disk_access_ao_integrals_erf -qp_name mo_bielec_integral_jj -qp_name mo_bielec_integral_jj -r mo_two_e_integrals_jj -qp_name mo_bielec_integral_jj_anti -r mo_two_e_integrals_jj_anti -qp_name mo_bielec_integral_jj_anti_from_ao -r mo_two_e_integrals_jj_anti_from_ao -qp_name mo_bielec_integral_jj_anti_exchange -r mo_two_e_integrals_jj_exchange -qp_name mo_bielec_integral_jj_exchange -r mo_two_e_integrals_jj_exchange -qp_name mo_bielec_integral_jj_exchange_from_ao -r mo_two_e_integrals_jj_exchange_from_ao -qp_name mo_bielec_integral_vv_anti_from_ao -r mo_two_e_integrals_vv_anti_from_ao -qp_name mo_bielec_integral_vv_exchange_from_ao -r mo_two_e_integrals_vv_exchange_from_ao -qp_name mo_bielec_integral_vv_from_ao -r mo_two_e_integrals_vv_from_ao -qp_name mo_bielec_integrals_erf_in_map -r mo_two_e_integrals_erf_in_map -qp_name mo_bielec_integrals_in_map -r mo_two_e_integrals_in_map -qp_name ao_bielec_integrals_in_map -r ao_two_e_integrals_in_map -qp_name ao_bielec_integrals_erf_in_map -r ao_two_e_integrals_erf_in_map -qp_name mo_mono_elec_integrals -r mo_one_e_integrals -qp_name mo_nucl_elec_integrals -r mo_integrals_n_e -qp_name mo_nucl_elec_integrals_per_atom -r mo_integrals_n_e_per_atom -qp_name I_x1_pol_mult_mono_elec -r I_x1_pol_mult_one_e -qp_name I_x2_pol_mult_mono_elec -r I_x2_pol_mult_one_e -qp_name give_polynom_mult_center_mono_elec -r give_polynomial_mult_center_one_e -qp_name give_polynom_mult_center_mono_elec_erf -r give_polynomial_mult_center_one_e_erf -qp_name give_polynom_mult_center_mono_elec_erf_opt -r give_polynomial_mult_center_one_e_erf_opt -qp_name i_H_j_mono_spin_monoelec -r i_H_j_mono_spin_one_e -qp_name diag_H_mat_elem_monoelec -r diag_H_mat_elem_one_e -qp_name i_H_j_monoelec -r i_H_j_one_e -qp_name get_mo_bielec_integral -r get_two_e_integral -qp_name ao_bielec_integrals_in_map_slave_tcp -r ao_two_e_integrals_in_map_slave_tcp -qp_name get_ao_bielec_integrals_non_zero -r get_ao_two_e_integrals_non_zero -qp_name bielec -qp_name bielec -r two-electron -qp_name ao_bielec_integral -r ao_two_e_integral -qp_name compute_ao_bielec_integrals -r compute_ao_two_e_integrals -qp_name mo_bielec_integral_jj_from_ao -r mo_two_e_integral_jj_from_ao -qp_name bielec_tmp_1 -r two_e_tmp_1 -qp_name bielec_tmp_2 -r two_e_tmp_2 -qp_name bielec_tmp_3 -r two_e_tmp_3 -qp_name mo_bielec_integrals_index -r mo_two_e_integrals_index -qp_name bielec_tmp_0_idx -r two_e_tmp_0_idx -qp_name bielec_tmp_0 -r two_e_tmp_0 -qp_name get_ao_bielec_integrals -r get_ao_two_e_integrals -qp_name bielectronic -r two-electron -qp_name bielec_integrals_index -r two_e_integrals_index -qp_name mo_bielec_integral -r mo_two_e_integral -qp_name mo_bielec_integrals_ij -r mo_two_e_integrals_ij -qp_name get_mo_bielec_integrals_ij -r get_mo_two_e_integrals_ij -qp_name get_mo_bielec_integrals_i1j1 -r get_mo_two_e_integrals_i1j1 -qp_name get_mo_bielec_integrals_coulomb -r get_mo_two_e_integrals_coulomb -qp_name get_mo_bielec_integrals_coulomb_ii -r get_mo_two_e_integrals_coulomb_ii -qp_name get_mo_bielec_integrals_exch_ii -r get_mo_two_e_integrals_exch_ii -qp_name get_mo_bielec_integrals -r get_mo_two_e_integrals -qp_name get_ao_bielec_integrals_erf -r get_ao_two_e_integrals_erf -qp_name save_erf_bielec_ints_mo_into_ints_mo -r save_erf_two_e_ints_mo_into_ints_mo -qp_name get_mo_bielec_integral_erf -r get_mo_two_e_integral_erf -qp_name get_ao_bielec_integral_erf -r get_ao_two_e_integral_erf -qp_name bielec_integrals_index_reverse -r two_e_integrals_index_reverse -qp_name get_mo_bielec_integrals_erf -r get_mo_two_e_integrals_erf -qp_name ao_bielec_integral_schwartz -r ao_two_e_integral_schwartz -qp_name get_mo_bielec_integrals_erf_ij -r get_mo_two_e_integrals_erf_ij -qp_name get_mo_bielec_integrals_erf_i1j1 -r get_mo_two_e_integrals_erf_i1j1 -qp_name get_mo_bielec_integral_schwartz -r get_mo_two_e_integral_schwartz -qp_name get_ao_bielec_integrals_erf_non_zero -r get_ao_two_e_integrals_erf_non_zero -qp_name compute_ao_bielec_integrals_erf -r compute_ao_two_e_integrals_erf -qp_name mo_bielec_integrals_erf_index -r mo_two_e_integrals_erf_index -qp_name get_mo_bielec_integrals_erf_exch_ii -r get_mo_two_e_integrals_erf_exch_ii -qp_name get_mo_bielec_integrals_erf_coulomb_ii -r get_mo_two_e_integrals_erf_coulomb_ii -qp_name mo_bielec_integral_erf -r mo_two_e_integral_erf -qp_name i_H_j_bielec -r i_H_j_two_e -qp_name H_S2_u_0_bielec_nstates_openmp_work -r H_S2_u_0_two_e_nstates_openmp_work -qp_name H_S2_u_0_bielec_nstates_openmp_work_1 -r H_S2_u_0_two_e_nstates_openmp_work_1 -qp_name H_S2_u_0_bielec_nstates_openmp_work_2 -r H_S2_u_0_two_e_nstates_openmp_work_2 -qp_name H_S2_u_0_bielec_nstates_openmp_work_3 -r H_S2_u_0_two_e_nstates_openmp_work_3 -qp_name H_S2_u_0_bielec_nstates_openmp_work_4 -r H_S2_u_0_two_e_nstates_openmp_work_4 -qp_name H_S2_u_0_bielec_nstates_openmp -r H_S2_u_0_two_e_nstates_openmp -qp_name ac_operator_bielec -r ac_operator_two_e -qp_name aa_operator_bielec -r aa_operator_two_e -qp_name a_operator_bielec -r a_operator_two_e -qp_name u_0_H_u_0_bielec -r u_0_H_u_0_two_e -qp_name H_S2_u_0_bielec_nstates_openmp_work_ -qp_name H_S2_u_0_bielec_nstates_openmp_work_ -qp_name H_S2_u_0_bielec_nstates_openmp_work_ -r H_S2_u_0_two_e_nstates_openmp_work_ -qp_name ao_bielec_integral_erf -r ao_two_e_integral_erf -qp_name psi_energy_bielec -r psi_energy_two_e -qp_name ao_bielec_integrals_in_map_slave_inproc -r ao_two_e_integrals_in_map_slave_inproc -qp_name ao_bielec_integrals_in_map_collector -r ao_two_e_integrals_in_map_collector -qp_name ao_bielec_integral_schwartz_accel -r ao_two_e_integral_schwartz_accel -qp_name get_ao_bielec_integral -r get_ao_two_e_integral -qp_name ao_bielec_integrals_in_map_slave -r ao_two_e_integrals_in_map_slave -qp_name ao_bielec_integral_erf_schwartz -r ao_two_e_integral_erf_schwartz -qp_name ao_bielec_integral_schwartz_accel_erf -r ao_two_e_integral_schwartz_accel_erf -qp_name ao_bielec_integrals_erf_in_map_slave_tcp -r ao_two_e_integrals_erf_in_map_slave_tcp -qp_name ao_bielec_integrals_erf_in_map_slave -r ao_two_e_integrals_erf_in_map_slave -qp_name ao_bielec_integrals_erf_in_map_slave_inproc -r ao_two_e_integrals_erf_in_map_slave_inproc -qp_name ao_bielec_integrals_erf_in_map_collector -r ao_two_e_integrals_erf_in_map_collector -qp_name save_erf_bielec_ints_ao_into_ints_ao -r save_erf_two_e_ints_ao_into_ints_ao -qp_name save_erf_bi_elec_integrals_mo -r save_erf_two_e_integrals_mo -qp_name ao_bi_elec_integral_beta -r ao_two_e_integral_beta -qp_name ao_bi_elec_integral_alpha -r ao_two_e_integral_alpha -qp_name ao_bi_elec_integral_alpha_tmp -r ao_two_e_integral_alpha_tmp -qp_name ao_bi_elec_integral_beta_tmp -r ao_two_e_integral_beta_tmp -qp_name data_one_body_alpha_dm_mo -r data_one_body_dm_alpha_mo -qp_name data_one_body_beta_dm_mo -r data_one_body_dm_beta_mo -qp_name one_body_dm_alpha_ao_for_dft -r one_e_dm_alpha_ao_for_dft -qp_name one_body_dm_alpha_at_r -r one_e_dm_alpha_at_r -qp_name one_body_dm_ao_alpha -r one_e_dm_ao_alpha -qp_name one_body_dm_ao_beta -r one_e_dm_ao_beta -qp_name one_body_dm_average_mo_for_dft -r one_e_dm_average_mo_for_dft -qp_name one_body_dm_beta_ao_for_dft -r one_e_dm_beta_ao_for_dft -qp_name one_body_dm_beta_at_r -r one_e_dm_beta_at_r -qp_name one_body_dm_dagger_mo_spin_index -r one_e_dm_dagger_mo_spin_index -qp_name one_body_dm_mo -r one_e_dm_mo -qp_name one_body_dm_mo_alpha -r one_e_dm_mo_alpha -qp_name one_body_dm_mo_alpha_average -r one_e_dm_mo_alpha_average -qp_name one_body_dm_mo_alpha_for_dft -r one_e_dm_mo_alpha_for_dft -qp_name one_body_dm_mo_beta -r one_e_dm_mo_beta -qp_name one_body_dm_mo_beta_average -r one_e_dm_mo_beta_average -qp_name one_body_dm_mo_beta_for_dft -r one_e_dm_mo_beta_for_dft -qp_name one_body_dm_mo_diff -r one_e_dm_mo_diff -qp_name one_body_dm_mo_for_dft -r one_e_dm_mo_for_dft -qp_name one_body_dm_mo_spin_index -r one_e_dm_mo_spin_index -qp_name one_body_grad_2_dm_alpha_at_r -r one_e_grad_2_dm_alpha_at_r -qp_name one_body_grad_2_dm_beta_at_r -r one_e_grad_2_dm_beta_at_r -qp_name one_body_spin_density_ao -r one_e_spin_density_ao -qp_name one_body_spin_density_mo -r one_e_spin_density_mo -qp_name one_electron_energy -r one_e_energy -qp_name one_dm_alpha_in_r -r one_e_dm_alpha_in_r -qp_name one_dm_and_grad_alpha_in_r -r one_e_dm_and_grad_alpha_in_r -qp_name one_dm_and_grad_beta_in_r -r one_e_dm_and_grad_beta_in_r -qp_name one_dm_beta_in_r -r one_e_dm_beta_in_r -qp_name ezfio_set_aux_quantities_data_one_body_alpha_dm_mo -r ezfio_set_aux_quantities_data_one_e_alpha_dm_mo -qp_name ezfio_set_aux_quantities_data_one_body_beta_dm_mo -r ezfio_set_aux_quantities_data_one_e_beta_dm_mo -qp_name data_one_body_dm_alpha_mo -r data_one_e_dm_alpha_mo -qp_name data_one_body_dm_beta_mo -r data_one_e_dm_beta_mo -qp_name save_one_body_dm -r save_one_e_dm -qp_name ezfio_set_aux_quantities_data_one_e_alpha_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_alpha_mo -qp_name ezfio_set_aux_quantities_data_one_e_beta_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_beta_mo -qp_name two_electron_energy -r two_e_energy -qp_name do_mono_excitation -r do_single_excitation -qp_name get_mono_excitation -r get_single_excitation -qp_name get_mono_excitation_from_fock -r get_single_excitation_from_fock -qp_name is_connected_to_by_mono -r is_connected_to_by_single -qp_name connected_to_ref_by_mono -r connected_to_ref_by_single -qp_name mono_excitation_wee -r single_excitation_wee -qp_name get_mono_excitation_spin -qp_name get_mono_excitation_spin -r get_single_excitation_spin -qp_name get_excitation_degree_vector_mono -r get_excitation_degree_vector_single -qp_name get_excitation_degree_vector_mono_or_exchange -r get_excitation_degree_vector_single_or_exchange_or_exchange -qp_name get_excitation_degree_vector_single_or_exchange_or_exchange -r get_excitation_degree_vector_single_or_exchange -qp_name get_excitation_degree_vector_mono_or_exchange_verbose -r get_excitation_degree_vector_single_or_exchange_verbose -qp_name i_h_j_mono_spin -r i_h_j_single_spin -qp_name i_Wee_j_mono -r i_Wee_j_single -qp_name potential_sr_x_alpha_ao_lda --rename=potential_x_alpha_ao_sr_lda -qp_name potential_sr_x_beta_ao_lda --rename=potential_x_beta_ao_sr_lda -qp_name potential_sr_c_alpha_ao_lda --rename=potential_c_alpha_ao_sr_lda -qp_name potential_sr_c_beta_ao_lda --rename=potential_c_beta_ao_sr_lda -qp_name potential_sr_xc_alpha_ao_lda --rename=potential_xc_alpha_ao_sr_lda -qp_name potential_sr_xc_beta_ao_lda --rename=potential_xc_beta_ao_sr_lda -qp_name potential_sr_x_alpha_ao_pbe --rename=potential_x_alpha_ao_sr_pbe -qp_name potential_sr_x_beta_ao_pbe --rename=potential_x_beta_ao_sr_pbe -qp_name potential_sr_c_alpha_ao_pbe --rename=potential_c_alpha_ao_sr_pbe -qp_name potential_sr_c_beta_ao_pbe --rename=potential_c_beta_ao_sr_pbe -qp_name potential_sr_xc_alpha_ao_pbe --rename=potential_xc_alpha_ao_sr_pbe qp_name potential_sr_xc_beta_ao_pbe --rename=potential_xc_beta_ao_sr_pbe -qp_name mo_mono_elec_integral --rename=mo_mono_elec_integrals -qp_name mo_mono_elec_integral --rename=mo_mono_elec_integrals -qp_name mo_nucl_elec_integral --rename=mo_nucl_elec_integrals -qp_name mo_kinetic_integral --rename=mo_kinetic_integrals -qp_name disk_access_mo_one_integrals --rename=io_mo_one_e_integrals -qp_name disk_access_ao_one_integrals --rename=io_ao_one_e_integrals -qp_name ao_mono_elec_integral --rename=ao_one_e_integrals -qp_name disk_access_ao_integrals --rename=io_ao_two_e_integrals -qp_name disk_access_mo_integrals --rename=io_mo_two_e_integrals -qp_name io_mo_integrals --rename=io_mo_two_e_integrals -qp_name io_ao_integrals --rename=io_ao_two_e_integrals -qp_name read_ao_integrals --rename=read_ao_two_e_integrals -qp_name read_mo_integrals --rename=read_mo_two_e_integrals -qp_name write_mo_integrals --rename=write_mo_two_e_integrals -qp_name write_ao_integrals --rename=write_ao_two_e_integrals -qp_name ao_two_e_integrals --rename=ao_two_e_ints -qp_name mo_two_e_integrals --rename=mo_two_e_ints -qp_name mo_two_e_erf_integrals --rename=mo_two_e_erf_ints -qp_name ao_two_e_erf_integrals --rename=ao_two_e_erf_ints -qp_name ezfio_set_mo_two_e_ints_io_mo_integrals -r ezfio_set_mo_two_e_ints_io_mo_two_e_integrals -qp_name ezfio_set_ao_two_e_ints_io_ao_integrals -r ezfio_set_ao_two_e_ints_io_ao_two_e_integrals -qp_name mo_tot_num -r mo_num -qp_name ezfio_set_mo_basis_mo_tot_num -r ezfio_set_mo_basis_mo_num -qp_name ezfio_get_mo_basis_mo_tot_num -r ezfio_get_mo_basis_mo_num -qp_name ezfio_set_ao_two_e_integrals_disk_access_ao_integrals -r ezfio_set_ao_two_e_integrals_io_ao_two_e_integrals -qp_name ezfio_set_mo_two_e_integrals_disk_access_mo_integrals -r ezfio_set_mo_two_e_integrals_io_mo_two_e_integrals -qp_name ezfio_set_mo_two_e_integrals_io_mo_two_e_integrals -r ezfio_set_mo_two_e_ints_io_mo_two_e_integrals -qp_name ezfio_get_mo_two_e_integrals_io_mo_two_e_integrals -r ezfio_get_mo_two_e_ints_io_mo_two_e_integrals -qp_name ezfio_set_ao_two_e_integrals_io_ao_two_e_integrals -r ezfio_set_ao_two_e_ints_io_ao_two_e_integrals -qp_name ezfio_get_ao_two_e_integrals_io_ao_two_e_integrals -r ezfio_get_ao_two_e_ints_io_ao_two_e_integrals -qp_name ezfio_set_ao_two_e_erf_integrals_disk_access_ao_integrals_erf -r ezfio_set_ao_two_e_erf_ints_io_ao_two_e_integrals_erf -qp_name ezfio_set_mo_two_e_erf_integrals_disk_access_mo_integrals_erf -r ezfio_set_mo_two_e_erf_ints_io_mo_two_e_integrals_erf -qp_name disk_access_ao_integrals_erf -r io_ao_integrals_erf -qp_name disk_access_mo_integrals_erf -r io_mo_integrals_erf -qp_name write_mo_integrals_erf -r write_mo_two_e_integrals_erf -qp_name read_mo_integrals_erf -r read_mo_two_e_integrals_erf -qp_name ao_integrals_n_e -qp_name ao_nucl_elec_interals -r ao_integrals_n_e -qp_name ao_nucl_elec_integrals -r ao_integrals_n_e -qp_name ao_nucl_elec_integrals_per_atom -r ao_integrals_n_e_per_atom -qp_name bi_elec_ref_bitmask_energy -r ref_bitmask_two_e_energy -qp_name mono_elec_ref_bitmask_energy -r ref_bitmask_one_e_energy -qp_name kinetic_ref_bitmask_energy -r ref_bitmask_kinetic_energy -qp_name nucl_elec_ref_bitmask_energy -r ref_bitmask_e_n_energy -qp_name disk_access_ao_integrals_erf -qp_name mo_bielec_integral_jj -qp_name mo_bielec_integral_jj -r mo_two_e_integrals_jj -qp_name mo_bielec_integral_jj_anti -r mo_two_e_integrals_jj_anti -qp_name mo_bielec_integral_jj_anti_from_ao -r mo_two_e_integrals_jj_anti_from_ao -qp_name mo_bielec_integral_jj_anti_exchange -r mo_two_e_integrals_jj_exchange -qp_name mo_bielec_integral_jj_exchange -r mo_two_e_integrals_jj_exchange -qp_name mo_bielec_integral_jj_exchange_from_ao -r mo_two_e_integrals_jj_exchange_from_ao -qp_name mo_bielec_integral_vv_anti_from_ao -r mo_two_e_integrals_vv_anti_from_ao -qp_name mo_bielec_integral_vv_exchange_from_ao -r mo_two_e_integrals_vv_exchange_from_ao -qp_name mo_bielec_integral_vv_from_ao -r mo_two_e_integrals_vv_from_ao -qp_name mo_bielec_integrals_erf_in_map -r mo_two_e_integrals_erf_in_map -qp_name mo_bielec_integrals_in_map -r mo_two_e_integrals_in_map -qp_name ao_bielec_integrals_in_map -r ao_two_e_integrals_in_map -qp_name ao_bielec_integrals_erf_in_map -r ao_two_e_integrals_erf_in_map -qp_name mo_mono_elec_integrals -r mo_one_e_integrals -qp_name mo_nucl_elec_integrals -r mo_integrals_n_e -qp_name mo_nucl_elec_integrals_per_atom -r mo_integrals_n_e_per_atom -qp_name I_x1_pol_mult_mono_elec -r I_x1_pol_mult_one_e -qp_name I_x2_pol_mult_mono_elec -r I_x2_pol_mult_one_e -qp_name give_polynom_mult_center_mono_elec -r give_polynomial_mult_center_one_e -qp_name give_polynom_mult_center_mono_elec_erf -r give_polynomial_mult_center_one_e_erf -qp_name give_polynom_mult_center_mono_elec_erf_opt -r give_polynomial_mult_center_one_e_erf_opt -qp_name i_H_j_mono_spin_monoelec -r i_H_j_mono_spin_one_e -qp_name diag_H_mat_elem_monoelec -r diag_H_mat_elem_one_e -qp_name i_H_j_monoelec -r i_H_j_one_e -qp_name get_mo_bielec_integral -r get_two_e_integral -qp_name ao_bielec_integrals_in_map_slave_tcp -r ao_two_e_integrals_in_map_slave_tcp -qp_name get_ao_bielec_integrals_non_zero -r get_ao_two_e_integrals_non_zero -qp_name bielec -qp_name bielec -r two-electron -qp_name ao_bielec_integral -r ao_two_e_integral -qp_name compute_ao_bielec_integrals -r compute_ao_two_e_integrals -qp_name mo_bielec_integral_jj_from_ao -r mo_two_e_integral_jj_from_ao -qp_name bielec_tmp_1 -r two_e_tmp_1 -qp_name bielec_tmp_2 -r two_e_tmp_2 -qp_name bielec_tmp_3 -r two_e_tmp_3 -qp_name mo_bielec_integrals_index -r mo_two_e_integrals_index -qp_name bielec_tmp_0_idx -r two_e_tmp_0_idx -qp_name bielec_tmp_0 -r two_e_tmp_0 -qp_name get_ao_bielec_integrals -r get_ao_two_e_integrals -qp_name bielectronic -r two-electron -qp_name bielec_integrals_index -r two_e_integrals_index -qp_name mo_bielec_integral -r mo_two_e_integral -qp_name mo_bielec_integrals_ij -r mo_two_e_integrals_ij -qp_name get_mo_bielec_integrals_ij -r get_mo_two_e_integrals_ij -qp_name get_mo_bielec_integrals_i1j1 -r get_mo_two_e_integrals_i1j1 -qp_name get_mo_bielec_integrals_coulomb -r get_mo_two_e_integrals_coulomb -qp_name get_mo_bielec_integrals_coulomb_ii -r get_mo_two_e_integrals_coulomb_ii -qp_name get_mo_bielec_integrals_exch_ii -r get_mo_two_e_integrals_exch_ii -qp_name get_mo_bielec_integrals -r get_mo_two_e_integrals -qp_name get_ao_bielec_integrals_erf -r get_ao_two_e_integrals_erf -qp_name save_erf_bielec_ints_mo_into_ints_mo -r save_erf_two_e_ints_mo_into_ints_mo -qp_name get_mo_bielec_integral_erf -r get_mo_two_e_integral_erf -qp_name get_ao_bielec_integral_erf -r get_ao_two_e_integral_erf -qp_name bielec_integrals_index_reverse -r two_e_integrals_index_reverse -qp_name get_mo_bielec_integrals_erf -r get_mo_two_e_integrals_erf -qp_name ao_bielec_integral_schwartz -r ao_two_e_integral_schwartz -qp_name get_mo_bielec_integrals_erf_ij -r get_mo_two_e_integrals_erf_ij -qp_name get_mo_bielec_integrals_erf_i1j1 -r get_mo_two_e_integrals_erf_i1j1 -qp_name get_mo_bielec_integral_schwartz -r get_mo_two_e_integral_schwartz -qp_name get_ao_bielec_integrals_erf_non_zero -r get_ao_two_e_integrals_erf_non_zero -qp_name compute_ao_bielec_integrals_erf -r compute_ao_two_e_integrals_erf -qp_name mo_bielec_integrals_erf_index -r mo_two_e_integrals_erf_index -qp_name get_mo_bielec_integrals_erf_exch_ii -r get_mo_two_e_integrals_erf_exch_ii -qp_name get_mo_bielec_integrals_erf_coulomb_ii -r get_mo_two_e_integrals_erf_coulomb_ii -qp_name mo_bielec_integral_erf -r mo_two_e_integral_erf -qp_name i_H_j_bielec -r i_H_j_two_e -qp_name H_S2_u_0_bielec_nstates_openmp_work -r H_S2_u_0_two_e_nstates_openmp_work -qp_name H_S2_u_0_bielec_nstates_openmp_work_1 -r H_S2_u_0_two_e_nstates_openmp_work_1 -qp_name H_S2_u_0_bielec_nstates_openmp_work_2 -r H_S2_u_0_two_e_nstates_openmp_work_2 -qp_name H_S2_u_0_bielec_nstates_openmp_work_3 -r H_S2_u_0_two_e_nstates_openmp_work_3 -qp_name H_S2_u_0_bielec_nstates_openmp_work_4 -r H_S2_u_0_two_e_nstates_openmp_work_4 -qp_name H_S2_u_0_bielec_nstates_openmp -r H_S2_u_0_two_e_nstates_openmp -qp_name ac_operator_bielec -r ac_operator_two_e -qp_name aa_operator_bielec -r aa_operator_two_e -qp_name a_operator_bielec -r a_operator_two_e -qp_name u_0_H_u_0_bielec -r u_0_H_u_0_two_e -qp_name H_S2_u_0_bielec_nstates_openmp_work_ -qp_name H_S2_u_0_bielec_nstates_openmp_work_ -qp_name H_S2_u_0_bielec_nstates_openmp_work_ -r H_S2_u_0_two_e_nstates_openmp_work_ -qp_name ao_bielec_integral_erf -r ao_two_e_integral_erf qp_name psi_energy_bielec -r psi_energy_two_e -qp_name ao_bielec_integrals_in_map_slave_inproc -r ao_two_e_integrals_in_map_slave_inproc -qp_name ao_bielec_integrals_in_map_collector -r ao_two_e_integrals_in_map_collector -qp_name ao_bielec_integral_schwartz_accel -r ao_two_e_integral_schwartz_accel -qp_name get_ao_bielec_integral -r get_ao_two_e_integral -qp_name ao_bielec_integrals_in_map_slave -r ao_two_e_integrals_in_map_slave -qp_name ao_bielec_integral_erf_schwartz -r ao_two_e_integral_erf_schwartz -qp_name ao_bielec_integral_schwartz_accel_erf -r ao_two_e_integral_schwartz_accel_erf -qp_name ao_bielec_integrals_erf_in_map_slave_tcp -r ao_two_e_integrals_erf_in_map_slave_tcp -qp_name ao_bielec_integrals_erf_in_map_slave -r ao_two_e_integrals_erf_in_map_slave -qp_name ao_bielec_integrals_erf_in_map_slave_inproc -r ao_two_e_integrals_erf_in_map_slave_inproc -qp_name ao_bielec_integrals_erf_in_map_collector -r ao_two_e_integrals_erf_in_map_collector -qp_name save_erf_bielec_ints_ao_into_ints_ao -r save_erf_two_e_ints_ao_into_ints_ao -qp_name save_erf_bi_elec_integrals_mo -r save_erf_two_e_integrals_mo -qp_name ao_bi_elec_integral_beta -r ao_two_e_integral_beta -qp_name ao_bi_elec_integral_alpha -r ao_two_e_integral_alpha -qp_name ao_bi_elec_integral_alpha_tmp -r ao_two_e_integral_alpha_tmp -qp_name ao_bi_elec_integral_beta_tmp -r ao_two_e_integral_beta_tmp -qp_name data_one_body_alpha_dm_mo -r data_one_body_dm_alpha_mo -qp_name data_one_body_beta_dm_mo -r data_one_body_dm_beta_mo -qp_name one_body_dm_alpha_ao_for_dft -r one_e_dm_alpha_ao_for_dft -qp_name one_body_dm_alpha_at_r -r one_e_dm_alpha_at_r -qp_name one_body_dm_ao_alpha -r one_e_dm_ao_alpha -qp_name one_body_dm_ao_beta -r one_e_dm_ao_beta -qp_name one_body_dm_average_mo_for_dft -r one_e_dm_average_mo_for_dft -qp_name one_body_dm_beta_ao_for_dft -r one_e_dm_beta_ao_for_dft -qp_name one_body_dm_beta_at_r -r one_e_dm_beta_at_r -qp_name one_body_dm_dagger_mo_spin_index -r one_e_dm_dagger_mo_spin_index -qp_name one_body_dm_mo -r one_e_dm_mo -qp_name one_body_dm_mo_alpha -r one_e_dm_mo_alpha -qp_name one_body_dm_mo_alpha_average -r one_e_dm_mo_alpha_average -qp_name one_body_dm_mo_alpha_for_dft -r one_e_dm_mo_alpha_for_dft -qp_name one_body_dm_mo_beta -r one_e_dm_mo_beta -qp_name one_body_dm_mo_beta_average -r one_e_dm_mo_beta_average -qp_name one_body_dm_mo_beta_for_dft -r one_e_dm_mo_beta_for_dft -qp_name one_body_dm_mo_diff -r one_e_dm_mo_diff -qp_name one_body_dm_mo_for_dft -r one_e_dm_mo_for_dft -qp_name one_body_dm_mo_spin_index -r one_e_dm_mo_spin_index -qp_name one_body_grad_2_dm_alpha_at_r -r one_e_grad_2_dm_alpha_at_r -qp_name one_body_grad_2_dm_beta_at_r -r one_e_grad_2_dm_beta_at_r -qp_name one_body_spin_density_ao -r one_e_spin_density_ao -qp_name one_body_spin_density_mo -r one_e_spin_density_mo -qp_name one_electron_energy -r one_e_energy -qp_name one_dm_alpha_in_r -r one_e_dm_alpha_in_r -qp_name one_dm_and_grad_alpha_in_r -r one_e_dm_and_grad_alpha_in_r -qp_name one_dm_and_grad_beta_in_r -r one_e_dm_and_grad_beta_in_r -qp_name one_dm_beta_in_r -r one_e_dm_beta_in_r -qp_name ezfio_set_aux_quantities_data_one_body_alpha_dm_mo -r ezfio_set_aux_quantities_data_one_e_alpha_dm_mo -qp_name ezfio_set_aux_quantities_data_one_body_beta_dm_mo -r ezfio_set_aux_quantities_data_one_e_beta_dm_mo -qp_name data_one_body_dm_alpha_mo -r data_one_e_dm_alpha_mo -qp_name data_one_body_dm_beta_mo -r data_one_e_dm_beta_mo -qp_name save_one_body_dm -r save_one_e_dm -qp_name ezfio_set_aux_quantities_data_one_e_alpha_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_alpha_mo -qp_name ezfio_set_aux_quantities_data_one_e_beta_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_beta_mo -qp_name two_electron_energy -r two_e_energy -qp_name do_mono_excitation -r do_single_excitation -qp_name get_mono_excitation -r get_single_excitation -qp_name get_mono_excitation_from_fock -r get_single_excitation_from_fock -qp_name is_connected_to_by_mono -r is_connected_to_by_single -qp_name connected_to_ref_by_mono -r connected_to_ref_by_single -qp_name mono_excitation_wee -r single_excitation_wee -qp_name get_mono_excitation_spin -qp_name get_mono_excitation_spin -r get_single_excitation_spin -qp_name get_excitation_degree_vector_mono -r get_excitation_degree_vector_single -qp_name get_excitation_degree_vector_mono_or_exchange -r get_excitation_degree_vector_single_or_exchange_or_exchange -qp_name get_excitation_degree_vector_single_or_exchange_or_exchange -r get_excitation_degree_vector_single_or_exchange -qp_name get_excitation_degree_vector_mono_or_exchange_verbose -r get_excitation_degree_vector_single_or_exchange_verbose -qp_name i_h_j_mono_spin -r i_h_j_single_spin -qp_name i_Wee_j_mono -r i_Wee_j_single -qp_name potential_sr_x_alpha_ao_lda --rename=potential_x_alpha_ao_sr_lda -qp_name potential_sr_x_beta_ao_lda --rename=potential_x_beta_ao_sr_lda -qp_name potential_sr_c_alpha_ao_lda --rename=potential_c_alpha_ao_sr_lda -qp_name potential_sr_c_beta_ao_lda --rename=potential_c_beta_ao_sr_lda -qp_name potential_sr_xc_alpha_ao_lda --rename=potential_xc_alpha_ao_sr_lda -qp_name potential_sr_xc_beta_ao_lda --rename=potential_xc_beta_ao_sr_lda -qp_name potential_sr_x_alpha_ao_pbe --rename=potential_x_alpha_ao_sr_pbe -qp_name potential_sr_x_beta_ao_pbe --rename=potential_x_beta_ao_sr_pbe -qp_name potential_sr_c_alpha_ao_pbe --rename=potential_c_alpha_ao_sr_pbe -qp_name potential_sr_c_beta_ao_pbe --rename=potential_c_beta_ao_sr_pbe -qp_name potential_sr_xc_alpha_ao_pbe --rename=potential_xc_alpha_ao_sr_pbe -qp_name potential_sr_xc_beta_ao_pbe --rename=potential_xc_beta_ao_sr_pbe -qp_name mo_mono_elec_integral --rename=mo_mono_elec_integrals -qp_name mo_mono_elec_integral --rename=mo_mono_elec_integrals -qp_name mo_nucl_elec_integral --rename=mo_nucl_elec_integrals -qp_name mo_kinetic_integral --rename=mo_kinetic_integrals -qp_name disk_access_mo_one_integrals --rename=io_mo_one_e_integrals -qp_name disk_access_ao_one_integrals --rename=io_ao_one_e_integrals -qp_name ao_mono_elec_integral --rename=ao_one_e_integrals -qp_name disk_access_ao_integrals --rename=io_ao_two_e_integrals -qp_name disk_access_mo_integrals --rename=io_mo_two_e_integrals -qp_name io_mo_integrals --rename=io_mo_two_e_integrals -qp_name io_ao_integrals --rename=io_ao_two_e_integrals +qp_name read_ao_integrals --rename="read_ao_two_e_integrals" qp_name read_ao_integrals --rename=read_ao_two_e_integrals -qp_name read_mo_integrals --rename=read_mo_two_e_integrals -qp_name write_mo_integrals --rename=write_mo_two_e_integrals -qp_name write_ao_integrals --rename=write_ao_two_e_integrals -qp_name ao_two_e_integrals --rename=ao_two_e_ints -qp_name mo_two_e_integrals --rename=mo_two_e_ints -qp_name mo_two_e_erf_integrals --rename=mo_two_e_erf_ints -qp_name ao_two_e_erf_integrals --rename=ao_two_e_erf_ints -qp_name ezfio_set_mo_two_e_ints_io_mo_integrals -r ezfio_set_mo_two_e_ints_io_mo_two_e_integrals -qp_name ezfio_set_ao_two_e_ints_io_ao_integrals -r ezfio_set_ao_two_e_ints_io_ao_two_e_integrals -qp_name mo_tot_num -r mo_num -qp_name ezfio_set_mo_basis_mo_tot_num -r ezfio_set_mo_basis_mo_num -qp_name ezfio_get_mo_basis_mo_tot_num -r ezfio_get_mo_basis_mo_num -qp_name ezfio_set_ao_two_e_integrals_disk_access_ao_integrals -r ezfio_set_ao_two_e_integrals_io_ao_two_e_integrals -qp_name ezfio_set_mo_two_e_integrals_disk_access_mo_integrals -r ezfio_set_mo_two_e_integrals_io_mo_two_e_integrals -qp_name ezfio_set_mo_two_e_integrals_io_mo_two_e_integrals -r ezfio_set_mo_two_e_ints_io_mo_two_e_integrals -qp_name ezfio_get_mo_two_e_integrals_io_mo_two_e_integrals -r ezfio_get_mo_two_e_ints_io_mo_two_e_integrals -qp_name ezfio_set_ao_two_e_integrals_io_ao_two_e_integrals -r ezfio_set_ao_two_e_ints_io_ao_two_e_integrals -qp_name ezfio_get_ao_two_e_integrals_io_ao_two_e_integrals -r ezfio_get_ao_two_e_ints_io_ao_two_e_integrals -qp_name ezfio_set_ao_two_e_erf_integrals_disk_access_ao_integrals_erf -r ezfio_set_ao_two_e_erf_ints_io_ao_two_e_integrals_erf -qp_name ezfio_set_mo_two_e_erf_integrals_disk_access_mo_integrals_erf -r ezfio_set_mo_two_e_erf_ints_io_mo_two_e_integrals_erf -qp_name disk_access_ao_integrals_erf -r io_ao_integrals_erf -qp_name disk_access_mo_integrals_erf -r io_mo_integrals_erf -qp_name write_mo_integrals_erf -r write_mo_two_e_integrals_erf qp_name read_mo_integrals_erf -r read_mo_two_e_integrals_erf -qp_name ao_integrals_n_e -qp_name ao_nucl_elec_interals -r ao_integrals_n_e -qp_name ao_nucl_elec_integrals -r ao_integrals_n_e -qp_name ao_nucl_elec_integrals_per_atom -r ao_integrals_n_e_per_atom -qp_name bi_elec_ref_bitmask_energy -r ref_bitmask_two_e_energy -qp_name mono_elec_ref_bitmask_energy -r ref_bitmask_one_e_energy -qp_name kinetic_ref_bitmask_energy -r ref_bitmask_kinetic_energy -qp_name nucl_elec_ref_bitmask_energy -r ref_bitmask_e_n_energy -qp_name disk_access_ao_integrals_erf -qp_name mo_bielec_integral_jj -qp_name mo_bielec_integral_jj -r mo_two_e_integrals_jj -qp_name mo_bielec_integral_jj_anti -r mo_two_e_integrals_jj_anti -qp_name mo_bielec_integral_jj_anti_from_ao -r mo_two_e_integrals_jj_anti_from_ao -qp_name mo_bielec_integral_jj_anti_exchange -r mo_two_e_integrals_jj_exchange -qp_name mo_bielec_integral_jj_exchange -r mo_two_e_integrals_jj_exchange -qp_name mo_bielec_integral_jj_exchange_from_ao -r mo_two_e_integrals_jj_exchange_from_ao -qp_name mo_bielec_integral_vv_anti_from_ao -r mo_two_e_integrals_vv_anti_from_ao -qp_name mo_bielec_integral_vv_exchange_from_ao -r mo_two_e_integrals_vv_exchange_from_ao -qp_name mo_bielec_integral_vv_from_ao -r mo_two_e_integrals_vv_from_ao -qp_name mo_bielec_integrals_erf_in_map -r mo_two_e_integrals_erf_in_map -qp_name mo_bielec_integrals_in_map -r mo_two_e_integrals_in_map -qp_name ao_bielec_integrals_in_map -r ao_two_e_integrals_in_map -qp_name ao_bielec_integrals_erf_in_map -r ao_two_e_integrals_erf_in_map -qp_name mo_mono_elec_integrals -r mo_one_e_integrals -qp_name mo_nucl_elec_integrals -r mo_integrals_n_e -qp_name mo_nucl_elec_integrals_per_atom -r mo_integrals_n_e_per_atom -qp_name I_x1_pol_mult_mono_elec -r I_x1_pol_mult_one_e -qp_name I_x2_pol_mult_mono_elec -r I_x2_pol_mult_one_e -qp_name give_polynom_mult_center_mono_elec -r give_polynomial_mult_center_one_e -qp_name give_polynom_mult_center_mono_elec_erf -r give_polynomial_mult_center_one_e_erf -qp_name give_polynom_mult_center_mono_elec_erf_opt -r give_polynomial_mult_center_one_e_erf_opt -qp_name i_H_j_mono_spin_monoelec -r i_H_j_mono_spin_one_e -qp_name diag_H_mat_elem_monoelec -r diag_H_mat_elem_one_e -qp_name i_H_j_monoelec -r i_H_j_one_e -qp_name get_mo_bielec_integral -r get_two_e_integral -qp_name ao_bielec_integrals_in_map_slave_tcp -r ao_two_e_integrals_in_map_slave_tcp -qp_name get_ao_bielec_integrals_non_zero -r get_ao_two_e_integrals_non_zero -qp_name bielec -qp_name bielec -r two-electron -qp_name ao_bielec_integral -r ao_two_e_integral -qp_name compute_ao_bielec_integrals -r compute_ao_two_e_integrals -qp_name mo_bielec_integral_jj_from_ao -r mo_two_e_integral_jj_from_ao -qp_name bielec_tmp_1 -r two_e_tmp_1 -qp_name bielec_tmp_2 -r two_e_tmp_2 -qp_name bielec_tmp_3 -r two_e_tmp_3 -qp_name mo_bielec_integrals_index -r mo_two_e_integrals_index -qp_name bielec_tmp_0_idx -r two_e_tmp_0_idx -qp_name bielec_tmp_0 -r two_e_tmp_0 -qp_name get_ao_bielec_integrals -r get_ao_two_e_integrals -qp_name bielectronic -r two-electron -qp_name bielec_integrals_index -r two_e_integrals_index -qp_name mo_bielec_integral -r mo_two_e_integral -qp_name mo_bielec_integrals_ij -r mo_two_e_integrals_ij -qp_name get_mo_bielec_integrals_ij -r get_mo_two_e_integrals_ij -qp_name get_mo_bielec_integrals_i1j1 -r get_mo_two_e_integrals_i1j1 -qp_name get_mo_bielec_integrals_coulomb -r get_mo_two_e_integrals_coulomb -qp_name get_mo_bielec_integrals_coulomb_ii -r get_mo_two_e_integrals_coulomb_ii -qp_name get_mo_bielec_integrals_exch_ii -r get_mo_two_e_integrals_exch_ii -qp_name get_mo_bielec_integrals -r get_mo_two_e_integrals -qp_name get_ao_bielec_integrals_erf -r get_ao_two_e_integrals_erf -qp_name save_erf_bielec_ints_mo_into_ints_mo -r save_erf_two_e_ints_mo_into_ints_mo -qp_name get_mo_bielec_integral_erf -r get_mo_two_e_integral_erf -qp_name get_ao_bielec_integral_erf -r get_ao_two_e_integral_erf -qp_name bielec_integrals_index_reverse -r two_e_integrals_index_reverse -qp_name get_mo_bielec_integrals_erf -r get_mo_two_e_integrals_erf -qp_name ao_bielec_integral_schwartz -r ao_two_e_integral_schwartz -qp_name get_mo_bielec_integrals_erf_ij -r get_mo_two_e_integrals_erf_ij -qp_name get_mo_bielec_integrals_erf_i1j1 -r get_mo_two_e_integrals_erf_i1j1 -qp_name get_mo_bielec_integral_schwartz -r get_mo_two_e_integral_schwartz -qp_name get_ao_bielec_integrals_erf_non_zero -r get_ao_two_e_integrals_erf_non_zero -qp_name compute_ao_bielec_integrals_erf -r compute_ao_two_e_integrals_erf -qp_name mo_bielec_integrals_erf_index -r mo_two_e_integrals_erf_index -qp_name get_mo_bielec_integrals_erf_exch_ii -r get_mo_two_e_integrals_erf_exch_ii -qp_name get_mo_bielec_integrals_erf_coulomb_ii -r get_mo_two_e_integrals_erf_coulomb_ii -qp_name mo_bielec_integral_erf -r mo_two_e_integral_erf -qp_name i_H_j_bielec -r i_H_j_two_e -qp_name H_S2_u_0_bielec_nstates_openmp_work -r H_S2_u_0_two_e_nstates_openmp_work -qp_name H_S2_u_0_bielec_nstates_openmp_work_1 -r H_S2_u_0_two_e_nstates_openmp_work_1 -qp_name H_S2_u_0_bielec_nstates_openmp_work_2 -r H_S2_u_0_two_e_nstates_openmp_work_2 -qp_name H_S2_u_0_bielec_nstates_openmp_work_3 -r H_S2_u_0_two_e_nstates_openmp_work_3 -qp_name H_S2_u_0_bielec_nstates_openmp_work_4 -r H_S2_u_0_two_e_nstates_openmp_work_4 -qp_name H_S2_u_0_bielec_nstates_openmp -r H_S2_u_0_two_e_nstates_openmp -qp_name ac_operator_bielec -r ac_operator_two_e -qp_name aa_operator_bielec -r aa_operator_two_e -qp_name a_operator_bielec -r a_operator_two_e -qp_name u_0_H_u_0_bielec -r u_0_H_u_0_two_e -qp_name H_S2_u_0_bielec_nstates_openmp_work_ -qp_name H_S2_u_0_bielec_nstates_openmp_work_ -qp_name H_S2_u_0_bielec_nstates_openmp_work_ -r H_S2_u_0_two_e_nstates_openmp_work_ -qp_name ao_bielec_integral_erf -r ao_two_e_integral_erf -qp_name psi_energy_bielec -r psi_energy_two_e -qp_name ao_bielec_integrals_in_map_slave_inproc -r ao_two_e_integrals_in_map_slave_inproc -qp_name ao_bielec_integrals_in_map_collector -r ao_two_e_integrals_in_map_collector -qp_name ao_bielec_integral_schwartz_accel -r ao_two_e_integral_schwartz_accel -qp_name get_ao_bielec_integral -r get_ao_two_e_integral -qp_name ao_bielec_integrals_in_map_slave -r ao_two_e_integrals_in_map_slave -qp_name ao_bielec_integral_erf_schwartz -r ao_two_e_integral_erf_schwartz -qp_name ao_bielec_integral_schwartz_accel_erf -r ao_two_e_integral_schwartz_accel_erf -qp_name ao_bielec_integrals_erf_in_map_slave_tcp -r ao_two_e_integrals_erf_in_map_slave_tcp -qp_name ao_bielec_integrals_erf_in_map_slave -r ao_two_e_integrals_erf_in_map_slave -qp_name ao_bielec_integrals_erf_in_map_slave_inproc -r ao_two_e_integrals_erf_in_map_slave_inproc -qp_name ao_bielec_integrals_erf_in_map_collector -r ao_two_e_integrals_erf_in_map_collector -qp_name save_erf_bielec_ints_ao_into_ints_ao -r save_erf_two_e_ints_ao_into_ints_ao +qp_name read_mo_integrals --rename="read_mo_two_e_integrals" +qp_name read_mo_integrals --rename=read_mo_two_e_integrals +qp_name ref_bitmask_e_n_energy -r ref_bitmask_n_e_energy qp_name save_erf_bi_elec_integrals_mo -r save_erf_two_e_integrals_mo -qp_name ao_bi_elec_integral_beta -r ao_two_e_integral_beta -qp_name ao_bi_elec_integral_alpha -r ao_two_e_integral_alpha -qp_name ao_bi_elec_integral_alpha_tmp -r ao_two_e_integral_alpha_tmp -qp_name ao_bi_elec_integral_beta_tmp -r ao_two_e_integral_beta_tmp -qp_name data_one_body_alpha_dm_mo -r data_one_body_dm_alpha_mo -qp_name data_one_body_beta_dm_mo -r data_one_body_dm_beta_mo -qp_name one_body_dm_alpha_ao_for_dft -r one_e_dm_alpha_ao_for_dft -qp_name one_body_dm_alpha_at_r -r one_e_dm_alpha_at_r -qp_name one_body_dm_ao_alpha -r one_e_dm_ao_alpha -qp_name one_body_dm_ao_beta -r one_e_dm_ao_beta -qp_name one_body_dm_average_mo_for_dft -r one_e_dm_average_mo_for_dft -qp_name one_body_dm_beta_ao_for_dft -r one_e_dm_beta_ao_for_dft -qp_name one_body_dm_beta_at_r -r one_e_dm_beta_at_r -qp_name one_body_dm_dagger_mo_spin_index -r one_e_dm_dagger_mo_spin_index -qp_name one_body_dm_mo -r one_e_dm_mo -qp_name one_body_dm_mo_alpha -r one_e_dm_mo_alpha -qp_name one_body_dm_mo_alpha_average -r one_e_dm_mo_alpha_average -qp_name one_body_dm_mo_alpha_for_dft -r one_e_dm_mo_alpha_for_dft -qp_name one_body_dm_mo_beta -r one_e_dm_mo_beta -qp_name one_body_dm_mo_beta_average -r one_e_dm_mo_beta_average -qp_name one_body_dm_mo_beta_for_dft -r one_e_dm_mo_beta_for_dft -qp_name one_body_dm_mo_diff -r one_e_dm_mo_diff -qp_name one_body_dm_mo_for_dft -r one_e_dm_mo_for_dft -qp_name one_body_dm_mo_spin_index -r one_e_dm_mo_spin_index -qp_name one_body_grad_2_dm_alpha_at_r -r one_e_grad_2_dm_alpha_at_r -qp_name one_body_grad_2_dm_beta_at_r -r one_e_grad_2_dm_beta_at_r -qp_name one_body_spin_density_ao -r one_e_spin_density_ao -qp_name one_body_spin_density_mo -r one_e_spin_density_mo -qp_name one_electron_energy -r one_e_energy -qp_name one_dm_alpha_in_r -r one_e_dm_alpha_in_r -qp_name one_dm_and_grad_alpha_in_r -r one_e_dm_and_grad_alpha_in_r -qp_name one_dm_and_grad_beta_in_r -r one_e_dm_and_grad_beta_in_r -qp_name one_dm_beta_in_r -r one_e_dm_beta_in_r -qp_name ezfio_set_aux_quantities_data_one_body_alpha_dm_mo -r ezfio_set_aux_quantities_data_one_e_alpha_dm_mo -qp_name ezfio_set_aux_quantities_data_one_body_beta_dm_mo -r ezfio_set_aux_quantities_data_one_e_beta_dm_mo -qp_name data_one_body_dm_alpha_mo -r data_one_e_dm_alpha_mo -qp_name data_one_body_dm_beta_mo -r data_one_e_dm_beta_mo +qp_name save_erf_bielec_ints_ao_into_ints_ao -r save_erf_two_e_ints_ao_into_ints_ao +qp_name save_erf_bielec_ints_mo_into_ints_mo -r save_erf_two_e_ints_mo_into_ints_mo qp_name save_one_body_dm -r save_one_e_dm -qp_name ezfio_set_aux_quantities_data_one_e_alpha_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_alpha_mo -qp_name ezfio_set_aux_quantities_data_one_e_beta_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_beta_mo qp_name two_electron_energy -r two_e_energy -qp_name do_mono_excitation -r do_single_excitation -qp_name get_mono_excitation -r get_single_excitation -qp_name get_mono_excitation_from_fock -r get_single_excitation_from_fock -qp_name is_connected_to_by_mono -r is_connected_to_by_single -qp_name connected_to_ref_by_mono -r connected_to_ref_by_single -qp_name mono_excitation_wee -r single_excitation_wee -qp_name get_mono_excitation_spin -qp_name get_mono_excitation_spin -r get_single_excitation_spin -qp_name get_excitation_degree_vector_mono -r get_excitation_degree_vector_single -qp_name get_excitation_degree_vector_mono_or_exchange -r get_excitation_degree_vector_single_or_exchange_or_exchange -qp_name get_excitation_degree_vector_single_or_exchange_or_exchange -r get_excitation_degree_vector_single_or_exchange -qp_name get_excitation_degree_vector_mono_or_exchange_verbose -r get_excitation_degree_vector_single_or_exchange_verbose -qp_name i_h_j_mono_spin -r i_h_j_single_spin -qp_name i_Wee_j_mono -r i_Wee_j_single -qp_name potential_sr_x_alpha_ao_lda --rename=potential_x_alpha_ao_sr_lda -qp_name potential_sr_x_beta_ao_lda --rename=potential_x_beta_ao_sr_lda -qp_name potential_sr_c_alpha_ao_lda --rename=potential_c_alpha_ao_sr_lda -qp_name potential_sr_c_beta_ao_lda --rename=potential_c_beta_ao_sr_lda -qp_name potential_sr_xc_alpha_ao_lda --rename=potential_xc_alpha_ao_sr_lda -qp_name potential_sr_xc_beta_ao_lda --rename=potential_xc_beta_ao_sr_lda -qp_name potential_sr_x_alpha_ao_pbe --rename=potential_x_alpha_ao_sr_pbe -qp_name potential_sr_x_beta_ao_pbe --rename=potential_x_beta_ao_sr_pbe -qp_name potential_sr_c_alpha_ao_pbe --rename=potential_c_alpha_ao_sr_pbe -qp_name potential_sr_c_beta_ao_pbe --rename=potential_c_beta_ao_sr_pbe -qp_name potential_sr_xc_alpha_ao_pbe --rename=potential_xc_alpha_ao_sr_pbe -qp_name potential_sr_xc_beta_ao_pbe --rename=potential_xc_beta_ao_sr_pbe -qp_name disk_access_nuclear_repulsion --rename=io_nuclear_repulsion +qp_name u_0_H_u_0_bielec -r u_0_H_u_0_two_e +qp_name write_ao_integrals --rename="write_ao_two_e_integrals" +qp_name write_ao_integrals --rename=write_ao_two_e_integrals +qp_name write_mo_integrals_erf -r write_mo_two_e_integrals_erf +qp_name write_mo_integrals --rename="write_mo_two_e_integrals" +qp_name write_mo_integrals --rename=write_mo_two_e_integrals diff --git a/bin/qp_basis b/bin/qp_basis new file mode 100755 index 00000000..87a04ccc --- /dev/null +++ b/bin/qp_basis @@ -0,0 +1,54 @@ +#!/usr/bin/env python2 +# -*- coding: utf-8 -*- + +""" +Installs basis sets in the data directory from Basis Set Exchange. + +Usage: + qp_basis list + qp_basis get BSE_BASIS + qp_basis install BSE_BASIS QP_BASIS + + +""" + +from __future__ import print_function +import sys +import os +import subprocess + +try: + from docopt import docopt + from qp_path import QP_ROOT +except ImportError: + print("Please check if you have sourced the ${QP_ROOT}/quantum_package.rc") + print("(`source ${QP_ROOT}/quantum_package.rc`)") + sys.exit(1) + + +def main(arguments): + """Main function""" + + if arguments["list"]: + os.system("bse list-basis-sets") + + elif arguments["install"]: + bse_basis = arguments["BSE_BASIS"] + qp_basis = arguments["QP_BASIS"] + for character in """"[]{}()*&%$#!;:,<>?'|\\""": + if character in qp_basis: + print("Invalid character %s in QP_BASIS"%character) + sys.exit(1) + path = QP_ROOT+"/data/basis/"+qp_basis + os.system("bse get-basis --unc-spdf '%s' gamess_us > %s"%(bse_basis, path)) + + elif arguments["get"]: + bse_basis = arguments["BSE_BASIS"] + os.system("bse get-basis --unc-spdf '%s' gamess_us"%(bse_basis)) + + +if __name__ == '__main__': + ARGS = docopt(__doc__) + main(ARGS) + + diff --git a/bin/qp_reset b/bin/qp_reset index b8c07adf..59646835 100755 --- a/bin/qp_reset +++ b/bin/qp_reset @@ -95,6 +95,7 @@ qp set_file $ezfio if [[ $dets -eq 1 ]] ; then rm --force -- ${ezfio}/determinants/n_det rm --force -- ${ezfio}/determinants/psi_{det,coef}.gz + rm --force -- ${ezfio}/determinants/psi_{det,coef}_qp_edit.gz fi if [[ $mos -eq 1 ]] ; then diff --git a/config/ifort_avx.cfg b/config/ifort_avx.cfg index d3fcd1f0..25bf35eb 100644 --- a/config/ifort_avx.cfg +++ b/config/ifort_avx.cfg @@ -9,14 +9,14 @@ FC : ifort -fpic LAPACK_LIB : -mkl=parallel IRPF90 : irpf90 -IRPF90_FLAGS : --ninja --align=32 +IRPF90_FLAGS : --ninja --align=32 # Global options ################ # # 1 : Activate # 0 : Deactivate -# +# [OPTION] MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below CACHE : 0 ; Enable cache_compile.py @@ -32,14 +32,14 @@ OPENMP : 1 ; Append OpenMP flags # [OPT] FC : -traceback -FCFLAGS : -xAVX -O2 -ip -ftz -g +FCFLAGS : -mavx -axAVX -O2 -ip -ftz -g # Profiling flags ################# # [PROFILE] FC : -p -g -FCFLAGS : -xSSE4.2 -O2 -ip -ftz +FCFLAGS : -xSSE4.2 -O2 -ip -ftz # Debugging flags ################# diff --git a/config/ifort_avx_mpi.cfg b/config/ifort_avx_mpi.cfg index 550dbf91..9a839e66 100644 --- a/config/ifort_avx_mpi.cfg +++ b/config/ifort_avx_mpi.cfg @@ -9,14 +9,14 @@ FC : mpiifort -fpic LAPACK_LIB : -mkl=parallel IRPF90 : irpf90 -IRPF90_FLAGS : --ninja --align=32 -DMPI +IRPF90_FLAGS : --ninja --align=32 -DMPI # Global options ################ # # 1 : Activate # 0 : Deactivate -# +# [OPTION] MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below CACHE : 0 ; Enable cache_compile.py @@ -31,14 +31,14 @@ OPENMP : 1 ; Append OpenMP flags # -ftz : Flushes denormal results to zero # [OPT] -FCFLAGS : -march=corei7-avx -O2 -ip -ftz -g -traceback +FCFLAGS : -mavx -axAVX -O2 -ip -ftz -g -traceback # Profiling flags ################# # [PROFILE] FC : -p -g -FCFLAGS : -march=corei7 -O2 -ip -ftz +FCFLAGS : -march=corei7 -O2 -ip -ftz # Debugging flags diff --git a/config/ifort_debug.cfg b/config/ifort_debug.cfg index 32e4d895..f0f90f34 100644 --- a/config/ifort_debug.cfg +++ b/config/ifort_debug.cfg @@ -32,7 +32,7 @@ OPENMP : 1 ; Append OpenMP flags # [OPT] FC : -traceback -FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g +FCFLAGS : -msse4.2 -O2 -ip -ftz -g # Profiling flags @@ -40,7 +40,7 @@ FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g # [PROFILE] FC : -p -g -FCFLAGS : -xSSE4.2 -O2 -ip -ftz +FCFLAGS : -msse4.2 -O2 -ip -ftz # Debugging flags @@ -50,11 +50,11 @@ FCFLAGS : -xSSE4.2 -O2 -ip -ftz # -fpe0 : All floating point exaceptions # -C : Checks uninitialized variables, array subscripts, etc... # -g : Extra debugging information -# -xSSE2 : Valgrind needs a very simple x86 executable +# -msse4.2 : Valgrind needs a very simple x86 executable # [DEBUG] FC : -g -traceback -FCFLAGS : -xSSE4.2 -C -fpe0 -implicitnone +FCFLAGS : -msse4.2 -C -fpe0 -implicitnone # OpenMP flags diff --git a/config/ifort_epyc.cfg b/config/ifort_epyc.cfg deleted file mode 100644 index 1b2427de..00000000 --- a/config/ifort_epyc.cfg +++ /dev/null @@ -1,63 +0,0 @@ -# Common flags -############## -# -# -mkl=[parallel|sequential] : Use the MKL library -# --ninja : Allow the utilisation of ninja. It is mandatory ! -# --align=32 : Align all provided arrays on a 32-byte boundary -# -[COMMON] -FC : ifort -fpic -LAPACK_LIB : -mkl=parallel -IRPF90 : irpf90 -IRPF90_FLAGS : --ninja --align=32 - -# Global options -################ -# -# 1 : Activate -# 0 : Deactivate -# -[OPTION] -MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below -CACHE : 0 ; Enable cache_compile.py -OPENMP : 1 ; Append OpenMP flags - -# Optimization flags -#################### -# -# -xHost : Compile a binary optimized for the current architecture -# -O2 : O3 not better than O2. -# -ip : Inter-procedural optimizations -# -ftz : Flushes denormal results to zero -# -[OPT] -FC : -traceback -FCFLAGS : -march=core-avx2 -O2 -ip -ftz -g - -# Profiling flags -################# -# -[PROFILE] -FC : -p -g -FCFLAGS : -march=core-avx2 -O2 -ip -ftz - -# Debugging flags -################# -# -# -traceback : Activate backtrace on runtime -# -fpe0 : All floating point exaceptions -# -C : Checks uninitialized variables, array subscripts, etc... -# -g : Extra debugging information -# -xSSE2 : Valgrind needs a very simple x86 executable -# -[DEBUG] -FC : -g -traceback -FCFLAGS : -xSSE2 -C -fpe0 -implicitnone - -# OpenMP flags -################# -# -[OPENMP] -FC : -qopenmp -IRPF90_FLAGS : --openmp - diff --git a/config/ifort_mpi.cfg b/config/ifort_mpi.cfg index 5c3b1782..57087847 100644 --- a/config/ifort_mpi.cfg +++ b/config/ifort_mpi.cfg @@ -9,14 +9,14 @@ FC : mpiifort -fpic LAPACK_LIB : -mkl=parallel IRPF90 : irpf90 -IRPF90_FLAGS : --ninja --align=32 -DMPI +IRPF90_FLAGS : --ninja --align=32 -DMPI # Global options ################ # # 1 : Activate # 0 : Deactivate -# +# [OPTION] MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below CACHE : 0 ; Enable cache_compile.py @@ -31,14 +31,14 @@ OPENMP : 1 ; Append OpenMP flags # -ftz : Flushes denormal results to zero # [OPT] -FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g -traceback +FCFLAGS : -msse4.2 -O2 -ip -ftz -g -traceback # Profiling flags ################# # [PROFILE] FC : -p -g -FCFLAGS : -xSSE4.2 -O2 -ip -ftz +FCFLAGS : -msse4.2 -O2 -ip -ftz # Debugging flags diff --git a/configure b/configure index 2a6cc50f..b786cc52 100755 --- a/configure +++ b/configure @@ -1,4 +1,4 @@ -#!/bin/bash +#!/bin/bash # # Quantum Package configuration script # @@ -15,12 +15,13 @@ unset CCXX export CC=gcc -# When updating version, update also etc files +# /!\ When updating version, update also etc files +EZFIO_TGZ="EZFIO.1.6.2.tar.gz" BATS_URL="https://github.com/bats-core/bats-core/archive/v1.1.0.tar.gz" BUBBLE_URL="https://github.com/projectatomic/bubblewrap/releases/download/v0.3.3/bubblewrap-0.3.3.tar.xz" DOCOPT_URL="https://github.com/docopt/docopt/archive/0.6.2.tar.gz" -EZFIO_URL="https://gitlab.com/scemama/EZFIO/-/archive/v2.0.1/EZFIO-v2.0.1.tar.gz" +BSE_URL="https://github.com/MolSSI-BSE/basis_set_exchange/archive/v0.8.11.tar.gz" F77ZMQ_URL="https://github.com/scemama/f77_zmq/archive/v4.2.5.tar.gz" GMP_URL="ftp://ftp.gnu.org/gnu/gmp/gmp-6.1.2.tar.bz2" IRPF90_URL="https://gitlab.com/scemama/irpf90/-/archive/v1.7.6/irpf90-v1.7.6.tar.gz" @@ -44,7 +45,7 @@ Usage: Options: -c, --config= Define a COMPILATION configuration file, - in "${QP_ROOT}/config/". + in "${QP_ROOT}/config/". -h, --help Print the HELP message -i, --install= INSTALL . Use at your OWN RISK: no support will be provided for the installation of @@ -72,7 +73,7 @@ function execute () { while read -r line; do echo " " $line _command+="${line} ;" - done + done sleep 1 echo "" printf "\e[0;94m" @@ -86,7 +87,7 @@ OCAML_PACKAGES="ocamlbuild cryptokit zmq sexplib ppx_sexp_conv ppx_deriving geto while true ; do case "$1" in - -c|--config) + -c|--config) case "$2" in "") help ; break;; *) if [[ -f $2 ]] ; then @@ -95,15 +96,15 @@ while true ; do error "error: configuration file $2 not found." exit 1 fi - esac + esac shift 2;; -i|--install) case "$2" in "") help ; break;; *) PACKAGES="${PACKAGE} $2" - esac + esac shift 2;; - -h|-help|--help) + -h|-help|--help) help exit 0;; --) shift ; break ;; @@ -177,6 +178,19 @@ function find_dir() { } +# Extract EZFIO if needed +EZFIO=$(find_dir "${QP_ROOT}"/external/ezfio) +if [[ ${EZFIO} = $(not_found) ]] ; then + execute << EOF + cd "\${QP_ROOT}"/external + tar --gunzip --extract --file ${EZFIO_TGZ} + rm -rf ezfio + mv EZFIO ezfio +EOF +fi + + + if [[ "${PACKAGES}.x" != ".x" ]] ; then printf "\e[0;31m" echo "" @@ -223,7 +237,7 @@ EOF ./configure --prefix=$QP_ROOT && make -j 8 make install EOF - + elif [[ ${PACKAGE} = libcap ]] ; then download ${LIBCAP_URL} "${QP_ROOT}"/external/libcap.tar.gz @@ -258,12 +272,14 @@ EOF cd irpf90-* make EOF - + elif [[ ${PACKAGE} = zeromq ]] ; then download ${ZEROMQ_URL} "${QP_ROOT}"/external/zeromq.tar.gz execute << EOF + export CC=gcc + export CXX=g++ cd "\${QP_ROOT}"/external tar --gunzip --extract --file zeromq.tar.gz rm zeromq.tar.gz @@ -289,7 +305,7 @@ EOF cp f77_zmq_free.h "\${QP_ROOT}"/include EOF - + elif [[ ${PACKAGE} = ocaml ]] ; then download ${OCAML_URL} "${QP_ROOT}"/external/opam_installer.sh @@ -302,7 +318,7 @@ EOF rm -rf ${HOME}/.opam fi export OPAMROOT=${HOME}/.opam - cat << EOF | bash ${QP_ROOT}/external/opam_installer.sh --no-backup + cat << EOF | bash ${QP_ROOT}/external/opam_installer.sh --no-backup ${QP_ROOT}/bin @@ -312,8 +328,8 @@ EOF rm ${QP_ROOT}/external/opam_installer.sh # source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true # -# opam switch create ocaml-base-compiler.4.07.1 - opam init --verbose --yes --compiler=4.07.1 --disable-sandboxing +# opam switch create ocaml-base-compiler.4.10.0 + opam init --verbose --yes --compiler=4.10.0 --disable-sandboxing eval $(opam env) opam install -y ${OCAML_PACKAGES} || exit 1 @@ -322,37 +338,34 @@ EOF # Conventional commands execute << EOF chmod +x "${QP_ROOT}"/external/opam_installer.sh - "${QP_ROOT}"/external/opam_installer.sh --no-backup + "${QP_ROOT}"/external/opam_installer.sh --no-backup EOF execute << EOF rm --force ${QP_ROOT}/bin/opam export OPAMROOT=${OPAMROOT:-${QP_ROOT}/external/opam} echo ${QP_ROOT}/bin \ - | sh ${QP_ROOT}/external/opam_installer.sh + | sh ${QP_ROOT}/external/opam_installer.sh EOF rm ${QP_ROOT}/external/opam_installer.sh # source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true -# opam switch create ocaml-base-compiler.4.07.1 || exit 1 +# opam switch create ocaml-base-compiler.4.10.0 || exit 1 - opam init --verbose --yes --compiler=4.07.1 --disable-sandboxing + opam init --verbose --yes --compiler=4.10.0 --disable-sandboxing eval $(opam env) execute << EOF opam install -y \${OCAML_PACKAGES} || exit 1 EOF fi - - elif [[ ${PACKAGE} = ezfio ]] ; then - download ${EZFIO_URL} "${QP_ROOT}"/external/ezfio.tar.gz + elif [[ ${PACKAGE} = bse ]] ; then + + download ${BSE_URL} "${QP_ROOT}"/external/bse.tar.gz execute << EOF cd "\${QP_ROOT}"/external - tar --gunzip --extract --file ezfio.tar.gz - rm -rf ezfio - mv EZFIO-* ezfio + tar --gunzip --extract --file bse.tar.gz + pip install -e basis_set_exchange-* EOF - - elif [[ ${PACKAGE} = zlib ]] ; then download ${ZLIB_URL} "${QP_ROOT}"/external/zlib.tar.gz @@ -365,13 +378,13 @@ EOF make && make install EOF - + elif [[ ${PACKAGE} = docopt ]] ; then download ${DOCOPT_URL} "${QP_ROOT}"/external/docopt.tar.gz execute << EOF cd "\${QP_ROOT}"/external - tar --gunzip --extract --file docopt.tar.gz + tar --gunzip --extract --file docopt.tar.gz mv docopt-*/docopt.py "\${QP_ROOT}/external/Python" rm --recursive --force -- docopt-*/ docopt.tar.gz EOF @@ -382,9 +395,9 @@ EOF download ${RESULTS_URL} "${QP_ROOT}"/external/resultsFile.tar.gz execute << EOF cd "\${QP_ROOT}"/external - tar --gunzip --extract --file resultsFile.tar.gz - mv resultsFile-master/resultsFile "\${QP_ROOT}/external/Python/" - rm --recursive --force resultsFile-master resultsFile.tar.gz + tar --gunzip --extract --file resultsFile.tar.gz + mv resultsFile-*/resultsFile "\${QP_ROOT}/external/Python/" + rm --recursive --force resultsFile-* resultsFile.tar.gz EOF elif [[ ${PACKAGE} = bats ]] ; then @@ -392,7 +405,7 @@ EOF download ${BATS_URL} "${QP_ROOT}"/external/bats.tar.gz execute << EOF cd "\${QP_ROOT}"/external - tar -zxf bats.tar.gz + tar -zxf bats.tar.gz ( cd bats-core-1.1.0/ ; ./install.sh \${QP_ROOT}) rm --recursive --force -- bats-core-1.1.0 \ "\${QP_ROOT}"/external/bats.tar.gz EOF @@ -458,12 +471,6 @@ if [[ ${OCAML} = $(not_found) ]] ; then fail fi -EZFIO=$(find_dir "${QP_ROOT}"/external/ezfio) -if [[ ${EZFIO} = $(not_found) ]] ; then - error "EZFIO (ezfio) is not installed." - fail -fi - ZLIB=$(find_lib -lz) if [[ ${ZLIB} = $(not_found) ]] ; then error "Zlib (zlib) is not installed." @@ -492,6 +499,14 @@ echo " (__)\ )\/\. " echo " ||----w | " echo " || || " echo "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~" +echo "" +echo "If you have PIP, you can install the Basis Sex Exchange command-line tool:" +echo "" +echo " ./configure -i bse" +echo "" +echo "This will enable the usage of qp_basis to install extra basis sets." +echo "" +echo "" printf "\e[m\n" @@ -502,15 +517,15 @@ fi if [[ -f ${QP_ROOT}/build.ninja ]] ; then [[ -z ${TRAVIS} ]] && echo "You can now run ./bin/qpsh to enter in the QP shell mode :)" -else +else echo "" echo "${QP_ROOT}/build.ninja does not exist," echo "you need to specify the COMPILATION configuration file." - echo "See ./configure --help for more details." + echo "See ./configure --help for more details." echo "" fi exit 0 - + diff --git a/data/basis/00_README.rst b/data/basis/00_README.rst index 9d3510c3..f9e907c8 100644 --- a/data/basis/00_README.rst +++ b/data/basis/00_README.rst @@ -1,278 +1,8 @@ -# Basis sets obtained from EMSL Basis Set Exchange : https://bse.pnl.gov/bse/portal +${QP_ROOT}/data/basis contains basis set files. Install here the basis set +files you use regularly. GAMESS US format is required. -# File Name on EMSL BSE Description +Basis sets can be easily downloaded from the Basis Set Exchange Website +https://www.basissetexchange.org , or using the command-line tool they +provide. -3-21++g '3-21++G' VDZD Valence Double Zeta + Diffuse Functions on All Atoms -3-21g '3-21G' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO -3-21gsp '3-21GSP' VDZD Valence Double Zeta -3-21++g_star '3-21++G*' VDZD Valence Double Zeta + Diffuse Functions + Polarization -3-21g_star '3-21G*' VDZP Valence Double Zeta + Polarization on Second Row Atoms -4-22gsp '4-22GSP' VDZD Valence Double Zeta -4-31g '4-31G' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO -5zp '5ZP' All-electron 5 zeta plus polarization functions. -6-311++g_2d_2p '6-311++G(2d,2p)' VTZ2PD Valence Triple Zeta + Double Polar. + Diffuse on All Atoms -6-311g_2df_2pd '6-311G(2df,2pd)' VTZ2P Valence Triple Zeta + Double Polarization -6-311++g_3df_3pd '6-311++G(3df,3pd)' VTZ3PD Valence Triple Zeta + Triple Polar. + Diffuse on All Atoms -6-311g '6-311G' VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO -6-311+g_star '6-311+G*' VTZPD Valence Triple Zeta + Polarization + Diffuse on Heavy Atoms -6-311G_star '6-311G*' VTZP Valence Triple Zeta + Polarization on Nonhydrogen -6-311++g_star_star '6-311++G**' VTZPD Valence Triple Zeta + Polarization + Diffuse on All Atoms -6-311G_star_star '6-311G**' VTZP Valence Triple Zeta + Polarization on All Atoms -6-31g_3df_3pd '6-31G(3df,3pd)' VDZ3P Valence Double Zeta + Triple Polarization on All Atoms -6-31++g '6-31++G' VDZD Valence Double Zeta + Diffuse Functions on All Atoms -6-31g '6-31G' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO -6-31+g '6-31+G' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO + Diffuse Functions on Heavy Atoms -6-31g-Blaudeau '6-31G-Blaudeau' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO -6-31++g_star '6-31++G*' VDZD Valence Double Zeta + Diffuse Functions on All Atoms -6-31+g_star '6-31+G*' VDZPD Valence Double Zeta + Polarization (Li-Ar) -6-31g_star '6-31G*' VDZP Valence Double Zeta + Polarization (Li-Ar) -6-31g_star-Blaudeau '6-31G*-Blaudeau' VDZP Valence Double Zeta + Polarization on All Atoms -6-31++g_star_star '6-31++G**' VDZPD Valence Double Zeta + Diffuse and Polarization Functions -6-31g_star_star '6-31G**' VDZP Valence Double Zeta + Polarization on All Atoms -6zp '6ZP' All-electron 6 zeta plus polarization functions -ano2_ames 'NASA Ames ANO2' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms -ano_ames 'NASA Ames ANO' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms -ano_bauschlicher 'Bauschlicher ANO' VQZ3P Valence Quadruple zeta + Polarization on All Atoms -ano-pvdz_ecp_bfd 'N/A' ANO Double Zeta basis set to be used with BFD pseudo-potentials -ano-pvqz_ecp_bfd 'N/A' ANO Quadruple Zeta basis set to be used with BFD pseudo-potentials -ano-pvtz_ecp_bfd 'N/A' ANO Triple Zeta basis set to be used with BFD pseudo-potentials -ano-rcc 'ANO-RCC' full ANO-RCC basis, reduce to get MB, VDZP, VTZP and VQZP quality -apr-cc-pv_q+d_z 'apr-cc-pV(Q+d)Z' apr-cc-pV(Q+d)Z basis set is a partially augmented cc-pV(Q+d)Z basis set of Dunning and coworkers. -aug-5zp 'A5ZP' All-electron augmented 5ZP. -aug-ano-pvdz_roos 'Roos Augmented Double Zeta ANO' VDZPD Valence Double Zeta + Polarization + Diffuse -aug-ano-pvtz_roos 'Roos Augmented Triple Zeta ANO' VTZ2PD Valence Triple Zeta + Polarization + Diffuse -aug-cc-pcv5z 'aug-cc-pCV5Z' 5Z4PD Quintuple Zeta + Polarization + Diffuse -aug-cc-pcvdz 'aug-cc-pCVDZ' DZ2PD Double Zeta + Polarization + Diffuse on All Atoms -aug-cc-pcvqz 'aug-cc-pCVQZ' QZ3PD Quadruple Zeta + Polarization +Diffuse on All Atoms -aug-cc-pcv_t+d_z 'aug-cc-pCV(T+d)Z' Core-valence basis sets for second-row atoms (Al-Ar) -aug-cc-pcvtz 'aug-cc-pCVTZ' TZ2PD Triple Zeta + Polarization + Diffuse on All Atoms -aug-cc-pv_5+d_z 'aug-cc-pV(5+d)Z' V5Z4P Valence Quintuple Zeta + Polarization on All Atoms -aug-cc-pv5z 'aug-cc-pV5Z' V5Z4PD Valence Quintuple Zeta + Polarization + Diffuse -aug-cc-pv5z_ecp_bfd 'N/A' Augmented Quintuple Zeta basis set to be used with BFD pseudo-potentials -aug-cc-pv5z-pp 'aug-cc-pV5Z-PP' V5ZPD Valence Quintuple Zeta + Polarization on All Atoms -aug-cc-pv_6+d_z 'aug-cc-pV(6+d)Z' V6Z5P Valence Sextuple Zeta + Polarization + Diffuse -aug-cc-pv6z 'aug-cc-pV6Z' V6Z5P Valence Sextuple Zeta + Polarization + Diffuse -aug-cc-pv_d+d_z 'aug-cc-pV(D+d)Z' VDZ2PD Valence Double Zeta + Polarization + Diffuse -aug-cc-pvdz 'aug-cc-pVDZ' VDZ2PD Valence Double Zeta + Polarization + Diffuse -aug-cc-pvdz_ecp_bfd 'N/A' Augmented Double Zeta basis set to be used with BFD pseudo-potentials -aug-cc-pvdz-pp 'aug-cc-pVDZ-PP' VDZPD Valence Double Zeta + Polarization on All Atoms -aug-cc-pv_q+d_z 'aug-cc-pV(Q+d)Z' VQZ3PD Valence Quadruple Zeta + Polarization + Diffuse -aug-cc-pvqz 'aug-cc-pVQZ' VQZ3PD Valence Quadruple Zeta + Polarization + Diffuse -aug-cc-pvqz_ecp_bfd 'N/A' Augmented Quadruple Zeta basis set to be used with BFD pseudo-potentials -aug-cc-pvqz-nr 'aug-cc-pVQZ-NR' VQZPD All-electron non-relativistic Valence Quadruple Zeta + Polarization -aug-cc-pvqz-pp 'aug-cc-pVQZ-PP' VQZPD Valence Quadruple Zeta + Polarization on All Atoms -aug-cc-pvqz_sbd 'SDB-aug-cc-pVQZ' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms -aug-cc-pv_t+d_z 'aug-cc-pV(T+d)Z' VTZ2PD Valence Triple Zeta + Polarization + Diffuse -aug-cc-pvtz 'aug-cc-pVTZ' VTZ2PD Valence Triple Zeta + Polarization + Diffuse -aug-cc-pvtz_ecp_bfd 'N/A' Augmented Triple Zeta basis set to be used with BFD pseudo-potentials -aug-cc-pvtz-nr 'aug-cc-pVTZ-NR' VTZ2P All-electron non-relativistic Valence Triple Zeta + Polarization -aug-cc-pvtz-pp 'aug-cc-pVTZ-PP' VTZPD Valence Triple Zeta + Polarization on All Atoms -aug-cc-pvtz_sbd 'SDB-aug-cc-pVTZ' VTZ2P Valence Triple Zeta + Polarization on All Atoms -aug-cc-pwcv5z 'aug-cc-pwCV5Z' 5Z4P Quintuple Zeta + Polarization on All Atoms -aug-cc-pwcv5z-nr 'aug-cc-pwCV5Z-NR' V5ZPD All-electron non-relativistic Core-Valence Quintuple Zeta + Polarization -aug-cc-pwcvdz 'aug-cc-pwCVDZ' DZP Double Zeta + Polarization + Tight Core -aug-cc-pwcvqz 'aug-cc-pwCVQZ' QZ3PD Quadruple Zeta + Polarization +Diffuse on All Atoms -aug-cc-pwcvqz-nr 'aug-cc-pwCVQZ-NR' VQZPD All-electron non-relativistic Core-Valence Quadruple Zeta + Polarization -aug-cc-pwcvtz 'aug-cc-pwCVTZ' TZ2PD Triple Zeta + Polarization + Diffuse on All Atoms -aug-cc-pwcvtz-nr 'aug-cc-pwCVTZ-NR' VTZ2P All-electron non-relativistic Core-Valence Triple Zeta + Polarization -aug-dzp 'ADZP' All-electron augmented DZP. -aug-pc-0 'aug-pc-0' N/A -aug-pc-1 'aug-pc-1' N/A -aug-pc-2 'aug-pc-2' N/A -aug-pc-3 'aug-pc-3' N/A -aug-pc-4 'aug-pc-4' N/A -aug-pcj-0_2006 'aug-pcJ-0_2006' N/A -aug-pcj-0 'aug-pcJ-0' N/A -aug-pcj-1_2006 'aug-pcJ-1_2006' N/A -aug-pcj-1 'aug-pcJ-1' N/A -aug-pcj-2_2006 'aug-pcJ-2_2006' N/A -aug-pcj-2 'aug-pcJ-2' N/A -aug-pcj-3_2006 'aug-pcJ-3_2006' N/A -aug-pcj-3 'aug-pcJ-3' N/A -aug-pcj-4_2006 'aug-pcJ-4_2006' N/A -aug-pcj-4 'aug-pcJ-4' N/A -aug-pcS-0 'aug-pcS-0' N/A -aug-pcS-1 'aug-pcS-1' N/A -aug-pcs-2 'aug-pcS-2' N/A -aug-pcs-3 'aug-pcS-3' N/A -aug-pcs-4 'aug-pcS-4' N/A -aug-pcseg-0 'aug-pcseg-0' Valence Double Zeta, Diffuse Augmented, DFT Optimized -aug-pcseg-1 'aug-pcseg-1' Polarized Valence Double Zeta, Diffuse Augmented, DFT Optimized -aug-pcseg-2 'aug-pcseg-2' Polarized Valence Triple Zeta, Diffuse Augmented, DFT Optimized -aug-pcseg-3 'aug-pcseg-3' Polarized Valence Quadruple Zeta, Diffuse Augmented, DFT Optimized -aug-pcseg-4 'aug-pcseg-4' Polarized Valence Pentuble Zeta, Diffuse Augmented, DFT Optimized -aug-pcsseg-0 'aug-pcSseg-0' N/A -aug-pcsseg-1 'aug-pcSseg-1' N/A -aug-pcsseg-2 'aug-pcSseg-2' N/A -aug-pcsseg-3 'aug-pcSseg-3' N/A -aug-pcsseg-4 'aug-pcSseg-4' N/A -aug-pv7z 'aug-pV7Z' V7Z6P Valence Septuple Zeta + Polarization on All Atoms -aug-qzp 'AQZP' All-electron augmented QZP. -aug-tzp 'ATZP' All-electron augmented TZP. -cc-pcv5z0 'cc-pCV5Z0' V5Z4P Valence Quintuple Zeta + Tight s and p functions -cc-pcv5z_ames 'NASA Ames cc-pCV5Z' V5Z4P Valence Quintuple Zeta + Polarization on All Atoms -cc-pcv5z 'cc-pCV5Z' N/A -cc-pcv6z 'cc-pCV6Z' correlation consistent core-valence sextuple-zeta basis sets for Al-Ar -cc-pcvdz 'cc-pCVDZ' DZP Double Zeta + Polarization + Tight Core -cc-pcvqz_ames 'NASA Ames cc-pCVQZ' VTZ2P Valence Triple Zeta + Polarization on All Atoms -cc-pcvqz 'cc-pCVQZ' QZ3P Quadruple Zeta + Polarization + Tight Core -cc-pcvtz_ames 'NASA Ames cc-pCVTZ' VTZ2P Valence Triple Zeta + Polarization on All Atoms -cc-pcvtz 'cc-pCVTZ' TZ2P Triple Zeta + Polarization + Tight Core -cc-pv_5+d_z 'cc-pV(5+d)Z' V5Z4P Valence Quintuple Zeta + Polarization on All Atoms -cc-pv5z_ames 'NASA Ames cc-pV5Z' V5Z4P Valence Quintuple Zeta + Polarization on All Atoms -cc-pv5z 'cc-pV5Z' V5Z4P Valence Quintuple Zeta + Polarization on All Atoms -cc-pv5z_ecp_bfd 'N/A' Quintuple Zeta basis set to be used with BFD pseudo-potentials -cc-pv5z-nr 'cc-pV5Z-NR' 5Z4P All-electron non-relativistic Valence Quintuple Zeta + Polarization -cc-pv5z-pp 'cc-pV5Z-PP' cc-pV5Z-PP for Hf - Pt -cc-pv_6+d_z 'cc-pV(6+d)Z' V6Z5P Valence Sextuple Zeta + Polarization on All Atoms -cc-pv6z 'cc-pV6Z' V6Z5P Valence Sextuple Zeta + Polarization on All Atoms -cc-pv8z 'cc-pV8Z' V7Z6P Valence Octuple Zeta + Polarization on All Atoms -cc-pv9z 'cc-pV9Z' V7Z6P Valence Octuple Zeta + Polarization on All Atoms -cc-pv_d+d_z 'cc-pV(D+d)Z' VDZP Valence Double Zeta + Polarization on All Atoms -cc-pvdz 'cc-pVDZ' VDZP Valence Double Zeta + Polarization on All Atoms -cc-pvdz_ecp_bfd 'N/A' Double Zeta basis set to be used with BFD pseudo-potentials -cc-pvdz-pp 'cc-pVDZ-PP' cc-pVDZ-PP for Hf - Pt -cc-pv_q+d_z 'cc-pV(Q+d)Z' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms -cc-pvqz_ames 'NASA Ames cc-pVQZ' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms -cc-pvqz 'cc-pVQZ' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms -cc-pvqz_ecp_bfd 'N/A' Quadruple Zeta basis set to be used with BFD pseudo-potentials -cc-pvqz-nr 'cc-pVQZ-NR' QZ3P All-electron non-relativistic Valence Quadruple Zeta + Polarization -cc-pvqz-pp 'cc-pVQZ-PP' N/A -cc-pvqz_sdb 'SDB-cc-pVQZ' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms -cc-pv_t+d_z+ 'cc-pV(T+d)Z+' cc-pV(T+d)Z+ basis set is the cc-pV(T+d)Z+ basis set of Dunning and coworkers augmented with only s and p diffuse functions of Pople and coworkers on the heavy atoms. -cc-pv_t+d_z 'cc-pV(T+d)Z' VTZ2P Valence Triple Zeta + Polarization on All Atoms -cc-pvtz_ames 'NASA Ames cc-pVTZ' VTZ2P Valence Triple Zeta + Polarization on All Atoms -cc-pvtz+ 'cc-pVTZ+' cc-pVTZ basis set augmented with diffuse functions from 6-31+G basis set. -cc-pvtz 'cc-pVTZ' VTZ2P Valence Triple Zeta + Polarization on All Atoms -cc-pvtz_ecp_bfd 'N/A' Triple Zeta basis set to be used with BFD pseudo-potentials -cc-pvtz-nr 'cc-pVTZ-NR' TZ2P All-electron non-relativistic Valence Triple Zeta + Polarization -cc-pvtz-pp 'cc-pVTZ-PP' cc-pVTZ-PP for Hf - Pt -cc-pvtz_sdb 'SDB-cc-pVTZ' VTZ2P Valence Triple Zeta + Polarization on All Atoms -cc-pwcv5z 'cc-pwCV5Z' 5Z4P Quintuple Zeta + Polarization + Tight Core -cc-pwcv5z-nr 'cc-pwCV5Z-NR' 5Z4P All-electron non-relativistic Core-Valence Quintuple Zeta + Polarization -cc-pwcv5z-pp 'cc-pwCV5Z-PP' cc-pwCV5Z-PP for Hf - Pt -cc-pwcvdz 'cc-pwCVDZ' DZP Double Zeta + Polarization + Tight Core -cc-pwcvdz-pp 'cc-pwCVDZ-PP' N/A -cc-pwcvqz 'cc-pwCVQZ' QZ3P Quadruple Zeta + Polarization + Tight Core -cc-pwcvqz-nr 'cc-pwCVQZ-NR' QZ3P All-electron non-relativistic Core-Valence Quadruple Zeta + Polarization -cc-pwcvqz-pp 'cc-pwCVQZ-PP' N/A -cc-pwcvtz 'cc-pwCVTZ' TZ2P Triple Zeta + Polarization + Tight Core -cc-pwcvtz-nr 'cc-pwCVTZ-NR' TZ2P All-electron non-relativistic Core-Valence Triple Zeta + Polarization -chipman-dzp 'Chipman DZP' DZP Double Zeta + Polarization -chipman-dzp+diffuse 'Chipman DZP + Diffuse' DZPD Double Zeta + Polarization + Diffuse -d-aug-cc-pv5z 'd-aug-cc-pV5Z' V5Z4PD Valence Quintuple Zeta + Polarization + Diffuse -d-aug-cc-pv6z 'd-aug-cc-pV6Z' V6Z5P Valence Sextuple Zeta + Polarization + Diffuse -d-aug-cc-pvdz 'd-aug-cc-pVDZ' VDZ2PD Valence Double Zeta + Polarization + Diffuse -d-aug-cc-pvqz 'd-aug-cc-pVQZ' VQZ3PD Valence Quadruple Zeta + Polarization + Diffuse -d-aug-cc-pvtz 'd-aug-cc-pVTZ' VTZ2PD Valence Triple Zeta + Polarization + Diffuse -def2-qzvpd 'Def2-QZVPD' def2-QZVPD Quadruple-Zeta-Valence basis set + Polarization + Diffuse basis functions -def2-qzvp 'Def2-QZVP' N/A -def2-qzvppd 'Def2-QZVPPD' def2-QZVPPD Quadruple-Zeta-Valence basis set + Two Sets of Polarization + Diffuse basis functions -def2-qzvpp 'Def2-QZVPP' N/A -def2-svpd 'Def2-SVPD' def2-SVPD Split-Valence basis set + Polarization + Diffuse basis functions -def2-sv_p 'Def2-SV(P)' N/A -def2-svp 'Def2-SVP' N/A -def2-tzvpd 'Def2-TZVPD' def2-TZVPD Triple-Zeta-Valence basis set + Polarization + Diffuse basis functions -def2-tzvp 'Def2-TZVP' N/A -def2-tzvppd 'Def2-TZVPPD' def2-TZVPPD Triple-Zeta-Valence basis set + Two Sets of Polarization + Diffuse basis functions -def2-tzvpp 'Def2-TZVPP' N/A -dunning_tz 'TZ (Dunning)' VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO -dz_dunning 'DZ (Dunning)' DZ Double Zeta: 2 Functions/AO -dz_dunning-hay 'DZ + Double Rydberg (Dunning-Hay)' DZ2R Double Zeta + Double Rydberg Functions -dzpd_dunning 'DZP + Diffuse (Dunning)' DZPD Double Zeta + Polarization + Diffuse -dzp_dunning 'DZP (Dunning)' DZP Double Zeta + Polarization on All Atoms -dzp 'DZP' All-electron double zeta plus polarization functions. -dzpr_dunning 'DZP + Rydberg (Dunning)' DZP1R Double Zeta + Polarization on All Atoms -dzq 'DZQ' N/A -dzr_dunning 'DZ + Rydberg (Dunning)' DZ1R Double Zeta: 2 Functions/AO -dzvp2 'DZVP2 (DFT Orbital)' VDZP Valence Double Zeta + Polarization designed for DFT -dzvp 'DZVP (DFT Orbital)' VDZP Valence Double Zeta + Polarization designed for DFT -ecp10mdf 'ECP10MDF' N/A -ecp60mdf 'ECP60MDF' N/A -iglo-ii 'IGLO-II' VDZP Valence Double Zeta + Polarization on All Atoms -iglo-iii 'IGLO-III' VTZP Valence Triple Zeta + Polarization on All Atoms -jul-cc-pv_d+d_z 'jul-cc-pV(D+d)Z' jul-cc-pV(D+d)Z basis set is a partially augmented cc-pV(D+d)Z basis set of Dunning and coworkers -jul-cc-pv_q+d_z 'jul-cc-pV(Q+d)Z' jul-cc-pV(Q+d)Z basis set is a partially augmented cc-pV(Q+d)Z basis set of Dunning and coworkers -jul-cc-pv_t+d_z 'jul-cc-pV(T+d)Z' jul-cc-pV(T+d)Z basis set is a partially augmented cc-pV(T+d)Z basis set of Dunning and coworkers -jun-cc-pv_d+d_z 'jun-cc-pV(D+d)Z' jun-cc-pV(D+d)Z basis set is a partially augmented cc-pV(D+d)Z basis set of Dunning and coworkers -jun-cc-pv_q+d_z 'jun-cc-pV(Q+d)Z' jun-cc-pV(Q+d)Z basis set is a partially augmented cc-pV(Q+d)Z basis set of Dunning and coworkers. -jun-cc-pv_t+d_z 'jun-cc-pV(T+d)Z' jun-cc-pV(T+d)Z basis set is a partially augmented cc-pV(T+d)Z basis set of Dunning and coworkers -lanl08d 'LANL08d' Uncontracted basis + Polarization + Diffuse ECP -lanl08f 'LANL08(f)' uncontracted basis set + f polarization -lanl08 'LANL08' Uncontracted basis set -lanl08+ 'LANL08+' uncontracted basis set + diffuse d function -lanl2dzdp_ecp 'LANL2DZdp ECP' DZP Double Zeta + Polarization + Diffuse ECP -lanl2dz_ecp 'LANL2DZ ECP' DZ Double Zeta Basis Set designed for an ECP -lanl2dz_mod 'modified LANL2DZ' transition-metal LANL2DZ basis sets including optimized outer p functions -lanl2tzf 'LANL2TZ(f)' TZ triple zeta basis set designed for an ECP + f polarization -lanl2tz 'LANL2TZ' N/A -lanl2tz+ 'LANL2TZ+' TZ triple zeta basis set designed for an ECP + diffuse d function -m6-31g 'm6-31G' Improved 6-31G basis set for first-row transition metals -maug-cc-pv_d+d_z 'maug-cc-pV(D+d)Z' maug-cc-pV(D+d)Z basis set is the cc-pV(D+d)Z basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pV(D+d)Z, which we abbreviate maug-cc-pV(D+d)Z. -maug-cc-pvdz 'maug-cc-pVDZ' maug-cc-pVDZ basis set is the cc-pVDZ basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pVDZ, which we abbreviate maug-cc-pVDZ. -maug-cc-pv_q+d_z 'maug-cc-pV(Q+d)Z' maug-cc-pV(Q+d)Z basis set is the cc-pV(Q+d)Z basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pV(Q+d)Z, which we abbreviate maug-cc-pV(Q+d)Z. -maug-cc-pvqz 'maug-cc-pVQZ' maug-cc-pVQZ basis set is the cc-pVQZ basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pVQZ, which we abbreviate maug-cc-pVQZ -maug-cc-pv_t+d_z 'maug-cc-pV(T+d)Z' Minimally augmented cc-pV(T+d)Z -maug-cc-pvtz 'maug-cc-pVTZ' maug-cc-pVTZ basis set is the cc-pVTZ basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pVTZ, which we abbreviate maug-cc-pVTZ. -may-cc-pv_q+d_z 'may-cc-pV(Q+d)Z' may-cc-pV(Q+d)Z basis set is a partially augmented cc-pV(Q+d)Z basis set of Dunning and coworkers -may-cc-pv_t+d_z 'may-cc-pV(T+d)Z' may-cc-pV(T+d)Z basis set is a partially augmented cc-pV(T+d)Z basis set of Dunning and coworkers -mb_ecp_hay-wadt 'Hay-Wadt MB (n+1) ECP' MB Minimal Basis Set designed for an ECP -mg3s 'MG3S' MG3S is a triple-zeta polarized basis set with diffuse functions on all heavy atoms. It is a modification of Pople's 6-311++G** basis set. -midi_bang 'MIDI!' VDZP Valence Double Zeta + Polarization on some atoms -midi_huzinaga 'MIDI (Huzinaga)' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO -mini_huzinaga 'MINI (Huzinaga)' MB Minimal Basis: 1 Function/AO -mini 'MINI (Scaled)' MB Minimal Basis: 1 Function/AO -pv6z 'pV6Z' V6Z5P Valence Sextuple Zeta + Polarization on All Atoms -pv7z 'pV7Z' V7Z6P Valence Septuple Zeta + Polarization on All Atoms -pvdz_ahlrichs 'Ahlrichs pVDZ' VDZP Valence Double Zeta + Polarization on All Atoms -pvtz_gamess 'GAMESS PVTZ' VTZP Valence Triple Zeta + Polarization on All Atoms -pvtz_sadlej 'Sadlej pVTZ' VTZ2P Valence Triple zeta + Polarization on All Atoms -qzp 'QZP' All-electron quadruple zeta plus polarization functions. -rlc_ecp_stuttgart 'Stuttgart RLC ECP' DZ Double Zeta Basis Set designed for an ECP -rsc_ano_ecp_stuttgart 'Stuttgart RSC ANO/ECP' QZ Quadruple Zeta Basis Set designed for an ECP -rsc_ecp_stuttgart 'Stuttgart RSC 1997 ECP' DZ Double Zeta Basis Set designed for an ECP -sbkjc_p_2d 'SBKJC Polarized (p,2d) - LFK' N/A -sto-2g 'STO-2G' MB Minimal Basis: 1 Function/AO -sto-3g_star 'STO-3G*' MBP Minimal Basis + Polarization on second row -sto-3g 'STO-3G' MB Minimal Basis: 1 Function/AO -sto-6g_star 'STO-6G' MB Minimal Basis: 1 Function/AO -sv_binning-curtiss 'Binning/Curtiss SV' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO -sv_dunning-hay 'SV (Dunning-Hay)' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO -svp_binning-curtiss 'Binning/Curtiss SVP' VDZP Valence Double Zeta + Polarization -svpd_dunning-hay 'SVP + Diffuse (Dunning-Hay)' VDZPD Valence Double Zeta + Polarization + Diffuse -svpdr 'SVP + Diffuse + Rydberg' VDZPD1R Valence Double Zeta + Polar. + Diffuse + Rydberg -svp_dunning-hay 'SVP (Dunning-Hay)' VDZP Valence Double Zeta + Polarization on All Atoms -svpr_dunning-hay 'SVP + Rydberg (Dunning-Hay)' VDZP1R Valence Double Zeta + Polarization + Rydberg -svr_dunning-hay 'SV + Rydberg (Dunning-Hay)' VDZ1R Valence Double Zeta + Diffuse Rydberg Functions -svrr_dunning-hay 'SV + Double Rydberg (Dunning-Hay)' Valence Double Zeta + Double Rydberg Functions -tzp 'TZP' All-electron triple zeta plus polarization functions. -tzv_ahlrichs 'Ahlrichs TZV' VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO -tzvp 'TZVP (DFT Orbital)' VTZP Valence Triple Zeta + Polarization designed for DFT -ugbs 'UGBS' UGBS basis by de Castro and Jorge -uncontracted_1_partridge 'Partridge Uncontracted 1' 1D UNCONTR Uncontracted (s,p) Sets (Smallest) -uncontracted_2_partridge 'Partridge Uncontracted 2' 1D UNCONTR Uncontracted (s,p) Sets (Intermediate) -uncontracted_3_partridge 'Partridge Uncontracted 3' 1D UNCONTR Uncontracted (s,p) Sets (Large) -uncontracted_4_partridge 'Partridge Uncontracted 4' 1D UNCONTR Uncontracted (s,p) Sets (Large) -vdz_ahlrichs 'Ahlrichs VDZ' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO -vdz_ecp_hay-wadt 'Hay-Wadt VDZ (n+1) ECP' VDZ Valence Double Zeta designed for an ECP -vdz_sbkjc_ecp 'SBKJC VDZ ECP' VDZ Valence Double Zeta designed for an ECP -vtz_ahlrichs 'Ahlrichs VTZ' VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO -vtz_binning-curtiss 'Binning/Curtiss VTZ' VTZ Valence Triple Zeta: 3 Functions/valence AO -vtz_gamess 'GAMESS VTZ' VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO -vtz_mclean-chandler 'McLean/Chandler VTZ' VTZ Valence Triple Zeta: 3 Functions/Valence AO -vtzp_binning-curtiss 'Binning/Curtiss VTZP' VTZP Valence Triple Zeta + Polarization -wachters+f 'Wachters+f' VDZP Valence Double Zeta + Polarization on All Atoms - -aug-cc-pvdz_ecp_ncsu 'aug-cc-pvdz ecp ncsu' augmented cc-pvDz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/ -aug-cc-pvtz_ecp_ncsu 'aug-cc-pvtz ecp ncsu' augmented cc-pvTz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/ -aug-cc-pvqz_ecp_ncsu 'aug-cc-pvqz ecp ncsu' augmented cc-pvQz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/ -aug-cc-pv5z_ecp_ncsu 'aug-cc-pv5z ecp ncsu' augmented cc-pv5z basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/ -cc-pvdz_ecp_ncsu 'cc-pvdz ecp ncsu' cc-pvDz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/ -cc-pvtz_ecp_ncsu 'cc-pvtz ecp ncsu' cc-pvTz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/ -cc-pvqz_ecp_ncsu 'cc-pvqz ecp ncsu' cc-pvQz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/ -cc-pv5z_ecp_ncsu 'cc-pv5z ecp ncsu' cc-pv5z basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/ - - - - -# ; vim::nowrap +In addition, you can use the qp_basis tool to install new basis sets. \ No newline at end of file diff --git a/data/basis/3-21++g b/data/basis/3-21++g deleted file mode 100644 index e70eb11d..00000000 --- a/data/basis/3-21++g +++ /dev/null @@ -1,466 +0,0 @@ -HYDROGEN -S 2 - 1 5.4471780 0.1562850 - 2 0.8245470 0.9046910 -S 1 - 1 0.1831920 1.0000000 -S 1 - 1 0.0360000 1.0000000 - -LITHIUM -S 3 - 1 36.8382000 0.0696686 - 2 5.4817200 0.3813460 - 3 1.1132700 0.6817020 -S 2 - 1 0.5402050 -0.2631270 - 2 0.1022550 1.1433900 -P 2 - 1 0.5402050 0.1615460 - 2 0.1022550 0.9156630 -S 1 - 1 0.0285650 1.0000000 -P 1 - 1 0.0285650 1.0000000 -S 1 - 1 0.0074000 1.0000000 -P 1 - 1 0.0074000 1.0000000 - -BERYLLIUM -S 3 - 1 71.8876000 0.0644263 - 2 10.7289000 0.3660960 - 3 2.2220500 0.6959340 -S 2 - 1 1.2954800 -0.4210640 - 2 0.2688810 1.2240700 -P 2 - 1 1.2954800 0.2051320 - 2 0.2688810 0.8825280 -S 1 - 1 0.0773500 1.0000000 -P 1 - 1 0.0773500 1.0000000 -S 1 - 1 0.0207000 1.0000000 -P 1 - 1 0.0207000 1.0000000 - -BORON -S 3 - 1 116.4340000 0.0629605 - 2 17.4314000 0.3633040 - 3 3.6801600 0.6972550 -S 2 - 1 2.2818700 -0.3686620 - 2 0.4652480 1.1994400 -P 2 - 1 2.2818700 0.2311520 - 2 0.4652480 0.8667640 -S 1 - 1 0.1243280 1.0000000 -P 1 - 1 0.1243280 1.0000000 -S 1 - 1 0.0315000 1.0000000 -P 1 - 1 0.0315000 1.0000000 - -CARBON -S 3 - 1 172.2560000 0.0617669 - 2 25.9109000 0.3587940 - 3 5.5333500 0.7007130 -S 2 - 1 3.6649800 -0.3958970 - 2 0.7705450 1.2158400 -P 2 - 1 3.6649800 0.2364600 - 2 0.7705450 0.8606190 -S 1 - 1 0.1958570 1.0000000 -P 1 - 1 0.1958570 1.0000000 -S 1 - 1 0.0438000 1.0000000 -P 1 - 1 0.0438000 1.0000000 - -NITROGEN -S 3 - 1 242.7660000 0.0598657 - 2 36.4851000 0.3529550 - 3 7.8144900 0.7065130 -S 2 - 1 5.4252200 -0.4133010 - 2 1.1491500 1.2244200 -P 2 - 1 5.4252200 0.2379720 - 2 1.1491500 0.8589530 -S 1 - 1 0.2832050 1.0000000 -P 1 - 1 0.2832050 1.0000000 -S 1 - 1 0.0639000 1.0000000 -P 1 - 1 0.0639000 1.0000000 - -OXYGEN -S 3 - 1 322.0370000 0.0592394 - 2 48.4308000 0.3515000 - 3 10.4206000 0.7076580 -S 2 - 1 7.4029400 -0.4044530 - 2 1.5762000 1.2215600 -P 2 - 1 7.4029400 0.2445860 - 2 1.5762000 0.8539550 -S 1 - 1 0.3736840 1.0000000 -P 1 - 1 0.3736840 1.0000000 -S 1 - 1 0.0845000 1.0000000 -P 1 - 1 0.0845000 1.0000000 - -FLUORINE -S 3 - 1 413.8010000 0.0585483 - 2 62.2446000 0.3493080 - 3 13.4340000 0.7096320 -S 2 - 1 9.7775900 -0.4073270 - 2 2.0861700 1.2231400 -P 2 - 1 9.7775900 0.2466800 - 2 2.0861700 0.8523210 -S 1 - 1 0.4823830 1.0000000 -P 1 - 1 0.4823830 1.0000000 -S 1 - 1 0.1076000 1.0000000 -P 1 - 1 0.1076000 1.0000000 - -NEON -S 3 - 1 515.7240000 0.0581430 - 2 77.6538000 0.3479510 - 3 16.8136000 0.7107140 -S 2 - 1 12.4830000 -0.4099220 - 2 2.6645100 1.2243100 -P 2 - 1 12.4830000 0.2474600 - 2 2.6645100 0.8517430 -S 1 - 1 0.6062500 1.0000000 -P 1 - 1 0.6062500 1.0000000 -S 1 - 1 0.1300000 1.0000000 -P 1 - 1 0.1300000 1.0000000 - -SODIUM -S 3 - 1 547.6130000 0.0674911 - 2 82.0678000 0.3935050 - 3 17.6917000 0.6656050 -S 3 - 1 17.5407000 -0.1119370 - 2 3.7939800 0.2546540 - 3 0.9064410 0.8444170 -P 3 - 1 17.5407000 0.1282330 - 2 3.7939800 0.4715330 - 3 0.9064410 0.6042730 -S 2 - 1 0.5018240 -0.2196600 - 2 0.0609458 1.0891200 -P 2 - 1 0.5018240 0.0090665 - 2 0.0609458 0.9972020 -S 1 - 1 0.0244349 1.0000000 -P 1 - 1 0.0244349 1.0000000 -S 1 - 1 0.0076000 1.0000000 -P 1 - 1 0.0076000 1.0000000 - -MAGNESIUM -S 3 - 1 652.8410000 0.0675982 - 2 98.3805000 0.3917780 - 3 21.2996000 0.6666610 -S 3 - 1 23.3727000 -0.1102460 - 2 5.1995300 0.1841190 - 3 1.3150800 0.8963990 -P 3 - 1 23.3727000 0.1210140 - 2 5.1995300 0.4628100 - 3 1.3150800 0.6069070 -S 2 - 1 0.6113490 -0.3611010 - 2 0.1418410 1.2150500 -P 2 - 1 0.6113490 0.0242633 - 2 0.1418410 0.9866730 -S 1 - 1 0.0464011 1.0000000 -P 1 - 1 0.0464011 1.0000000 -S 1 - 1 0.0146000 1.0000000 -P 1 - 1 0.0146000 1.0000000 - -ALUMINUM -S 3 - 1 775.7370000 0.0668347 - 2 116.9520000 0.3890610 - 3 25.3326000 0.6694680 -S 3 - 1 29.4796000 -0.1079020 - 2 6.6331400 0.1462450 - 3 1.7267500 0.9237300 -P 3 - 1 29.4796000 0.1175740 - 2 6.6331400 0.4611740 - 3 1.7267500 0.6055350 -S 2 - 1 0.9461600 -0.3203270 - 2 0.2025060 1.1841200 -P 2 - 1 0.9461600 0.0519383 - 2 0.2025060 0.9726600 -S 1 - 1 0.0639088 1.0000000 -P 1 - 1 0.0639088 1.0000000 -S 1 - 1 0.0318000 1.0000000 -P 1 - 1 0.0318000 1.0000000 - -SILICON -S 3 - 1 910.6550000 0.0660823 - 2 137.3360000 0.3862290 - 3 29.7601000 0.6723800 -S 3 - 1 36.6716000 -0.1045110 - 2 8.3172900 0.1074100 - 3 2.2164500 0.9514460 -P 3 - 1 36.6716000 0.1133550 - 2 8.3172900 0.4575780 - 3 2.2164500 0.6074270 -S 2 - 1 1.0791300 -0.3761080 - 2 0.3024220 1.2516500 -P 2 - 1 1.0791300 0.0671030 - 2 0.3024220 0.9568830 -S 1 - 1 0.0933392 1.0000000 -P 1 - 1 0.0933392 1.0000000 -S 1 - 1 0.0331000 1.0000000 -P 1 - 1 0.0331000 1.0000000 - -PHOSPHORUS -S 3 - 1 1054.9000000 0.0655410 - 2 159.1950000 0.3840360 - 3 34.5304000 0.6745410 -S 3 - 1 44.2866000 -0.1021300 - 2 10.1019000 0.0815920 - 3 2.7399700 0.9697880 -P 3 - 1 44.2866000 0.1108510 - 2 10.1019000 0.4564950 - 3 2.7399700 0.6069360 -S 2 - 1 1.2186500 -0.3714950 - 2 0.3955460 1.2709900 -P 2 - 1 1.2186500 0.0915820 - 2 0.3955460 0.9349240 -S 1 - 1 0.1228110 1.0000000 -P 1 - 1 0.1228110 1.0000000 -S 1 - 1 0.0348000 1.0000000 -P 1 - 1 0.0348000 1.0000000 - -SULFUR -S 3 - 1 1210.6200000 0.0650070 - 2 182.7470000 0.3820400 - 3 39.6673000 0.6765450 -S 3 - 1 52.2236000 -0.1003100 - 2 11.9629000 0.0650880 - 3 3.2891100 0.9814550 -P 3 - 1 52.2236000 0.1096460 - 2 11.9629000 0.4576490 - 3 3.2891100 0.6042610 -S 2 - 1 1.2238400 -0.2860890 - 2 0.4573030 1.2280600 -P 2 - 1 1.2238400 0.1647770 - 2 0.4573030 0.8708550 -S 1 - 1 0.1422690 1.0000000 -P 1 - 1 0.1422690 1.0000000 -S 1 - 1 0.0405000 1.0000000 -P 1 - 1 0.0405000 1.0000000 - -CHLORINE -S 3 - 1 1376.4000000 0.0645827 - 2 207.8570000 0.3803630 - 3 45.1554000 0.6781900 -S 3 - 1 60.8014000 -0.0987639 - 2 13.9765000 0.0511338 - 3 3.8871000 0.9913370 -P 3 - 1 60.8014000 0.1085980 - 2 13.9765000 0.4586820 - 3 3.8871000 0.6019620 -S 2 - 1 1.3529900 -0.2224010 - 2 0.5269550 1.1825200 -P 2 - 1 1.3529900 0.2192160 - 2 0.5269550 0.8223210 -S 1 - 1 0.1667140 1.0000000 -P 1 - 1 0.1667140 1.0000000 -S 1 - 1 0.0483000 1.0000000 -P 1 - 1 0.0483000 1.0000000 - -ARGON -S 3 - 1 1553.7100000 0.0641707 - 2 234.6780000 0.3787970 - 3 51.0121000 0.6797520 -S 3 - 1 70.0453000 -0.0974661 - 2 16.1473000 0.0390569 - 3 4.5349200 0.9999160 -P 3 - 1 70.0453000 0.1076190 - 2 16.1473000 0.4595760 - 3 4.5349200 0.6000410 -S 2 - 1 1.5420900 -0.1768660 - 2 0.6072670 1.1469000 -P 2 - 1 1.5420900 0.2556870 - 2 0.6072670 0.7898420 -S 1 - 1 0.1953730 1.0000000 -P 1 - 1 0.1953730 1.0000000 -S 1 - 1 0.0600000 1.0000000 -P 1 - 1 0.0600000 1.0000000 - -POTASSIUM -S 3 - 1 1721.1755000 0.0648747 - 2 260.0163300 0.3808593 - 3 56.6245540 0.6773681 -S 3 - 1 71.5572000 -0.1093429 - 2 15.4389400 0.1130640 - 3 4.4745510 0.9462575 -P 3 - 1 71.5572000 0.1339654 - 2 15.4389400 0.5302673 - 3 4.4745510 0.5117992 -S 3 - 1 4.1212750 -0.2699730 - 2 1.1886210 0.3646323 - 3 0.3756740 0.8107533 -P 3 - 1 4.1212750 0.0199492 - 2 1.1886210 0.4340213 - 3 0.3756740 0.6453226 -S 2 - 1 0.2445770 -0.2688250 - 2 0.0389720 1.1289830 -P 2 - 1 0.2445770 0.0003081 - 2 0.0389720 0.9998787 -S 1 - 1 0.0160630 1.0000000 -P 1 - 1 0.0160630 1.0000000 -S 1 - 1 0.0047000 1.0000000 -P 1 - 1 0.0047000 1.0000000 - -CALCIUM -S 3 - 1 1915.4348000 0.0646240 - 2 289.5332400 0.3798380 - 3 63.1063520 0.6783290 -S 3 - 1 80.3974400 -0.1093030 - 2 17.3307500 0.1089000 - 3 5.0836240 0.9492770 -P 3 - 1 80.3974400 0.1354330 - 2 17.3307500 0.5372220 - 3 5.0836240 0.5018040 -S 3 - 1 4.7822290 -0.2816070 - 2 1.4625580 0.3410510 - 3 0.4792230 0.8381040 -P 3 - 1 4.7822290 0.0190090 - 2 1.4625580 0.4360380 - 3 0.4792230 0.6386710 -S 2 - 1 0.4396820 -0.2697050 - 2 0.0591300 1.1132930 -P 2 - 1 0.4396820 0.0003080 - 2 0.0591300 0.9998960 -S 1 - 1 0.0238970 1.0000000 -P 1 - 1 0.0238970 1.0000000 -S 1 - 1 0.0071000 1.0000000 -P 1 - 1 0.0071000 1.0000000 - - diff --git a/data/basis/3-21++g_star b/data/basis/3-21++g_star deleted file mode 100644 index a24a9cb9..00000000 --- a/data/basis/3-21++g_star +++ /dev/null @@ -1,241 +0,0 @@ -SODIUM -S 3 - 1 547.6130000 0.0674911 - 2 82.0678000 0.3935050 - 3 17.6917000 0.6656050 -S 3 - 1 17.5407000 -0.1119370 - 2 3.7939800 0.2546540 - 3 0.9064410 0.8444170 -P 3 - 1 17.5407000 0.1282330 - 2 3.7939800 0.4715330 - 3 0.9064410 0.6042730 -S 2 - 1 0.5018240 -0.2196600 - 2 0.0609458 1.0891200 -P 2 - 1 0.5018240 0.0090665 - 2 0.0609458 0.9972020 -S 1 - 1 0.0244349 1.0000000 -P 1 - 1 0.0244349 1.0000000 -S 1 - 1 0.0076000 1.0000000 -P 1 - 1 0.0076000 1.0000000 -D 1 - 1 0.1750000 1.0000000 - -MAGNESIUM -S 3 - 1 652.8410000 0.0675982 - 2 98.3805000 0.3917780 - 3 21.2996000 0.6666610 -S 3 - 1 23.3727000 -0.1102460 - 2 5.1995300 0.1841190 - 3 1.3150800 0.8963990 -P 3 - 1 23.3727000 0.1210140 - 2 5.1995300 0.4628100 - 3 1.3150800 0.6069070 -S 2 - 1 0.6113490 -0.3611010 - 2 0.1418410 1.2150500 -P 2 - 1 0.6113490 0.0242633 - 2 0.1418410 0.9866730 -S 1 - 1 0.0464011 1.0000000 -P 1 - 1 0.0464011 1.0000000 -S 1 - 1 0.0146000 1.0000000 -P 1 - 1 0.0146000 1.0000000 -D 1 - 1 0.1750000 1.0000000 - -ALUMINUM -S 3 - 1 775.7370000 0.0668347 - 2 116.9520000 0.3890610 - 3 25.3326000 0.6694680 -S 3 - 1 29.4796000 -0.1079020 - 2 6.6331400 0.1462450 - 3 1.7267500 0.9237300 -P 3 - 1 29.4796000 0.1175740 - 2 6.6331400 0.4611740 - 3 1.7267500 0.6055350 -S 2 - 1 0.9461600 -0.3203270 - 2 0.2025060 1.1841200 -P 2 - 1 0.9461600 0.0519383 - 2 0.2025060 0.9726600 -S 1 - 1 0.0639088 1.0000000 -P 1 - 1 0.0639088 1.0000000 -S 1 - 1 0.0318000 1.0000000 -P 1 - 1 0.0318000 1.0000000 -D 1 - 1 0.3250000 1.0000000 - -SILICON -S 3 - 1 910.6550000 0.0660823 - 2 137.3360000 0.3862290 - 3 29.7601000 0.6723800 -S 3 - 1 36.6716000 -0.1045110 - 2 8.3172900 0.1074100 - 3 2.2164500 0.9514460 -P 3 - 1 36.6716000 0.1133550 - 2 8.3172900 0.4575780 - 3 2.2164500 0.6074270 -S 2 - 1 1.0791300 -0.3761080 - 2 0.3024220 1.2516500 -P 2 - 1 1.0791300 0.0671030 - 2 0.3024220 0.9568830 -S 1 - 1 0.0933392 1.0000000 -P 1 - 1 0.0933392 1.0000000 -S 1 - 1 0.0331000 1.0000000 -P 1 - 1 0.0331000 1.0000000 -D 1 - 1 0.4500000 1.0000000 - -PHOSPHORUS -S 3 - 1 1054.9000000 0.0655410 - 2 159.1950000 0.3840360 - 3 34.5304000 0.6745410 -S 3 - 1 44.2866000 -0.1021300 - 2 10.1019000 0.0815920 - 3 2.7399700 0.9697880 -P 3 - 1 44.2866000 0.1108510 - 2 10.1019000 0.4564950 - 3 2.7399700 0.6069360 -S 2 - 1 1.2186500 -0.3714950 - 2 0.3955460 1.2709900 -P 2 - 1 1.2186500 0.0915820 - 2 0.3955460 0.9349240 -S 1 - 1 0.1228110 1.0000000 -P 1 - 1 0.1228110 1.0000000 -S 1 - 1 0.0348000 1.0000000 -P 1 - 1 0.0348000 1.0000000 -D 1 - 1 0.5500000 1.0000000 - -SULFUR -S 3 - 1 1210.6200000 0.0650070 - 2 182.7470000 0.3820400 - 3 39.6673000 0.6765450 -S 3 - 1 52.2236000 -0.1003100 - 2 11.9629000 0.0650880 - 3 3.2891100 0.9814550 -P 3 - 1 52.2236000 0.1096460 - 2 11.9629000 0.4576490 - 3 3.2891100 0.6042610 -S 2 - 1 1.2238400 -0.2860890 - 2 0.4573030 1.2280600 -P 2 - 1 1.2238400 0.1647770 - 2 0.4573030 0.8708550 -S 1 - 1 0.1422690 1.0000000 -P 1 - 1 0.1422690 1.0000000 -S 1 - 1 0.0405000 1.0000000 -P 1 - 1 0.0405000 1.0000000 -D 1 - 1 0.6500000 1.0000000 - -CHLORINE -S 3 - 1 1376.4000000 0.0645827 - 2 207.8570000 0.3803630 - 3 45.1554000 0.6781900 -S 3 - 1 60.8014000 -0.0987639 - 2 13.9765000 0.0511338 - 3 3.8871000 0.9913370 -P 3 - 1 60.8014000 0.1085980 - 2 13.9765000 0.4586820 - 3 3.8871000 0.6019620 -S 2 - 1 1.3529900 -0.2224010 - 2 0.5269550 1.1825200 -P 2 - 1 1.3529900 0.2192160 - 2 0.5269550 0.8223210 -S 1 - 1 0.1667140 1.0000000 -P 1 - 1 0.1667140 1.0000000 -S 1 - 1 0.0483000 1.0000000 -P 1 - 1 0.0483000 1.0000000 -D 1 - 1 0.7500000 1.0000000 - -ARGON -S 3 - 1 1553.7100000 0.0641707 - 2 234.6780000 0.3787970 - 3 51.0121000 0.6797520 -S 3 - 1 70.0453000 -0.0974661 - 2 16.1473000 0.0390569 - 3 4.5349200 0.9999160 -P 3 - 1 70.0453000 0.1076190 - 2 16.1473000 0.4595760 - 3 4.5349200 0.6000410 -S 2 - 1 1.5420900 -0.1768660 - 2 0.6072670 1.1469000 -P 2 - 1 1.5420900 0.2556870 - 2 0.6072670 0.7898420 -S 1 - 1 0.1953730 1.0000000 -P 1 - 1 0.1953730 1.0000000 -S 1 - 1 0.0600000 1.0000000 -P 1 - 1 0.0600000 1.0000000 -D 1 - 1 0.8500000 1.0000000 - - diff --git a/data/basis/3-21g b/data/basis/3-21g index ce1440f7..838c7f50 100644 --- a/data/basis/3-21g +++ b/data/basis/3-21g @@ -1,1904 +1,1917 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 3-21G +! Description: 3-21G Split-valence basis set +! Role: orbital +! Version: 1 (Data from Gaussian 09) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN S 2 - 1 5.4471780 0.1562850 - 2 0.8245470 0.9046910 +1 0.5447178000E+01 0.1562849787E+00 +2 0.8245472400E+00 0.9046908767E+00 S 1 - 1 0.1831920 1.0000000 +1 0.1831915800E+00 1.0000000 HELIUM S 2 - 1 13.6267000 0.1752300 - 2 1.9993500 0.8934830 +1 0.1362670000E+02 0.1752298718E+00 +2 0.1999350000E+01 0.8934823465E+00 S 1 - 1 0.3829930 1.0000000 +1 0.3829930000E+00 1.0000000 LITHIUM S 3 - 1 36.8382000 0.0696686 - 2 5.4817200 0.3813460 - 3 1.1132700 0.6817020 +1 0.3683820000E+02 0.6966866381E-01 +2 0.5481720000E+01 0.3813463493E+00 +3 0.1113270000E+01 0.6817026244E+00 S 2 - 1 0.5402050 -0.2631270 - 2 0.1022550 1.1433900 -P 2 - 1 0.5402050 0.1615460 - 2 0.1022550 0.9156630 +1 0.5402050000E+00 -0.2631264058E+00 +2 0.1022550000E+00 0.1143387418E+01 S 1 - 1 0.0285650 1.0000000 +1 0.2856450000E-01 0.1000000000E+01 +P 2 +1 0.5402050000E+00 0.1615459708E+00 +2 0.1022550000E+00 0.9156628347E+00 P 1 - 1 0.0285650 1.0000000 +1 0.2856450000E-01 0.1000000000E+01 BERYLLIUM S 3 - 1 71.8876000 0.0644263 - 2 10.7289000 0.3660960 - 3 2.2220500 0.6959340 +1 0.7188760000E+02 0.6442630975E-01 +2 0.1072890000E+02 0.3660960554E+00 +3 0.2222050000E+01 0.6959341053E+00 S 2 - 1 1.2954800 -0.4210640 - 2 0.2688810 1.2240700 -P 2 - 1 1.2954800 0.2051320 - 2 0.2688810 0.8825280 +1 0.1295480000E+01 -0.4210640659E+00 +2 0.2688810000E+00 0.1224070192E+01 S 1 - 1 0.0773500 1.0000000 +1 0.7735010000E-01 0.1000000000E+01 +P 2 +1 0.1295480000E+01 0.2051319237E+00 +2 0.2688810000E+00 0.8825276719E+00 P 1 - 1 0.0773500 1.0000000 +1 0.7735010000E-01 0.1000000000E+01 BORON S 3 - 1 116.4340000 0.0629605 - 2 17.4314000 0.3633040 - 3 3.6801600 0.6972550 +1 0.1164340000E+03 0.6296046589E-01 +2 0.1743140000E+02 0.3633038032E+00 +3 0.3680160000E+01 0.6972546223E+00 S 2 - 1 2.2818700 -0.3686620 - 2 0.4652480 1.1994400 -P 2 - 1 2.2818700 0.2311520 - 2 0.4652480 0.8667640 +1 0.2281870000E+01 -0.3686634773E+00 +2 0.4652480000E+00 0.1199444806E+01 S 1 - 1 0.1243280 1.0000000 +1 0.1243280000E+00 0.1000000000E+01 +P 2 +1 0.2281870000E+01 0.2311519023E+00 +2 0.4652480000E+00 0.8667636337E+00 P 1 - 1 0.1243280 1.0000000 +1 0.1243280000E+00 0.1000000000E+01 CARBON S 3 - 1 172.2560000 0.0617669 - 2 25.9109000 0.3587940 - 3 5.5333500 0.7007130 +1 0.1722560000E+03 0.6176690738E-01 +2 0.2591090000E+02 0.3587940429E+00 +3 0.5533350000E+01 0.7007130837E+00 S 2 - 1 3.6649800 -0.3958970 - 2 0.7705450 1.2158400 -P 2 - 1 3.6649800 0.2364600 - 2 0.7705450 0.8606190 +1 0.3664980000E+01 -0.3958951621E+00 +2 0.7705450000E+00 0.1215834356E+01 S 1 - 1 0.1958570 1.0000000 +1 0.1958570000E+00 0.1000000000E+01 +P 2 +1 0.3664980000E+01 0.2364599466E+00 +2 0.7705450000E+00 0.8606188057E+00 P 1 - 1 0.1958570 1.0000000 +1 0.1958570000E+00 0.1000000000E+01 NITROGEN S 3 - 1 242.7660000 0.0598657 - 2 36.4851000 0.3529550 - 3 7.8144900 0.7065130 +1 0.2427660000E+03 0.5986570051E-01 +2 0.3648510000E+02 0.3529550030E+00 +3 0.7814490000E+01 0.7065130060E+00 S 2 - 1 5.4252200 -0.4133010 - 2 1.1491500 1.2244200 -P 2 - 1 5.4252200 0.2379720 - 2 1.1491500 0.8589530 +1 0.5425220000E+01 -0.4133000774E+00 +2 0.1149150000E+01 0.1224417267E+01 S 1 - 1 0.2832050 1.0000000 +1 0.2832050000E+00 0.1000000000E+01 +P 2 +1 0.5425220000E+01 0.2379720162E+00 +2 0.1149150000E+01 0.8589530586E+00 P 1 - 1 0.2832050 1.0000000 +1 0.2832050000E+00 0.1000000000E+01 OXYGEN S 3 - 1 322.0370000 0.0592394 - 2 48.4308000 0.3515000 - 3 10.4206000 0.7076580 +1 0.3220370000E+03 0.5923939339E-01 +2 0.4843080000E+02 0.3514999608E+00 +3 0.1042060000E+02 0.7076579210E+00 S 2 - 1 7.4029400 -0.4044530 - 2 1.5762000 1.2215600 -P 2 - 1 7.4029400 0.2445860 - 2 1.5762000 0.8539550 +1 0.7402940000E+01 -0.4044535832E+00 +2 0.1576200000E+01 0.1221561761E+01 S 1 - 1 0.3736840 1.0000000 +1 0.3736840000E+00 0.1000000000E+01 +P 2 +1 0.7402940000E+01 0.2445861070E+00 +2 0.1576200000E+01 0.8539553735E+00 P 1 - 1 0.3736840 1.0000000 +1 0.3736840000E+00 0.1000000000E+01 FLUORINE S 3 - 1 413.8010000 0.0585483 - 2 62.2446000 0.3493080 - 3 13.4340000 0.7096320 +1 0.4138010000E+03 0.5854830293E-01 +2 0.6224460000E+02 0.3493080175E+00 +3 0.1343400000E+02 0.7096320355E+00 S 2 - 1 9.7775900 -0.4073270 - 2 2.0861700 1.2231400 -P 2 - 1 9.7775900 0.2466800 - 2 2.0861700 0.8523210 +1 0.9777590000E+01 -0.4073262777E+00 +2 0.2086170000E+01 0.1223137831E+01 S 1 - 1 0.4823830 1.0000000 +1 0.4823830000E+00 0.1000000000E+01 +P 2 +1 0.9777590000E+01 0.2466800032E+00 +2 0.2086170000E+01 0.8523210110E+00 P 1 - 1 0.4823830 1.0000000 +1 0.4823830000E+00 0.1000000000E+01 NEON S 3 - 1 515.7240000 0.0581430 - 2 77.6538000 0.3479510 - 3 16.8136000 0.7107140 +1 0.5157240000E+03 0.5814303044E-01 +2 0.7765380000E+02 0.3479511822E+00 +3 0.1681360000E+02 0.7107143721E+00 S 2 - 1 12.4830000 -0.4099220 - 2 2.6645100 1.2243100 -P 2 - 1 12.4830000 0.2474600 - 2 2.6645100 0.8517430 +1 0.1248300000E+02 -0.4099223208E+00 +2 0.2664510000E+01 0.1224310958E+01 S 1 - 1 0.6062500 1.0000000 +1 0.6062500000E+00 0.1000000000E+01 +P 2 +1 0.1248300000E+02 0.2474599836E+00 +2 0.2664510000E+01 0.8517429435E+00 P 1 - 1 0.6062500 1.0000000 +1 0.6062500000E+00 0.1000000000E+01 SODIUM S 3 - 1 547.6130000 0.0674911 - 2 82.0678000 0.3935050 - 3 17.6917000 0.6656050 +1 0.5476130000E+03 0.6749111801E-01 +2 0.8206780000E+02 0.3935051050E+00 +3 0.1769170000E+02 0.6656051776E+00 S 3 - 1 17.5407000 -0.1119370 - 2 3.7939800 0.2546540 - 3 0.9064410 0.8444170 -P 3 - 1 17.5407000 0.1282330 - 2 3.7939800 0.4715330 - 3 0.9064410 0.6042730 +1 0.1754070000E+02 -0.1119370290E+00 +2 0.3793980000E+01 0.2546540659E+00 +3 0.9064410000E+00 0.8444172187E+00 S 2 - 1 0.5018240 -0.2196600 - 2 0.0609458 1.0891200 -P 2 - 1 0.5018240 0.0090665 - 2 0.0609458 0.9972020 +1 0.5018240000E+00 -0.2196604975E+00 +2 0.6094580000E-01 0.1089122467E+01 S 1 - 1 0.0244349 1.0000000 +1 0.2443490000E-01 0.1000000000E+01 +P 3 +1 0.1754070000E+02 0.1282330093E+00 +2 0.3793980000E+01 0.4715330341E+00 +3 0.9064410000E+00 0.6042730437E+00 +P 2 +1 0.5018240000E+00 0.9066487958E-02 +2 0.6094580000E-01 0.9972017754E+00 P 1 - 1 0.0244349 1.0000000 +1 0.2443490000E-01 0.1000000000E+01 MAGNESIUM S 3 - 1 652.8410000 0.0675982 - 2 98.3805000 0.3917780 - 3 21.2996000 0.6666610 +1 0.6528410000E+03 0.6759814295E-01 +2 0.9838050000E+02 0.3917776694E+00 +3 0.2129960000E+02 0.6666604374E+00 S 3 - 1 23.3727000 -0.1102460 - 2 5.1995300 0.1841190 - 3 1.3150800 0.8963990 -P 3 - 1 23.3727000 0.1210140 - 2 5.1995300 0.4628100 - 3 1.3150800 0.6069070 +1 0.2337270000E+02 -0.1102459524E+00 +2 0.5199530000E+01 0.1841189206E+00 +3 0.1315080000E+01 0.8963986133E+00 S 2 - 1 0.6113490 -0.3611010 - 2 0.1418410 1.2150500 -P 2 - 1 0.6113490 0.0242633 - 2 0.1418410 0.9866730 +1 0.6113490000E+00 -0.3611025933E+00 +2 0.1418410000E+00 0.1215055361E+01 S 1 - 1 0.0464011 1.0000000 +1 0.4640110000E-01 0.1000000000E+01 +P 3 +1 0.2337270000E+02 0.1210138991E+00 +2 0.5199530000E+01 0.4628096140E+00 +3 0.1315080000E+01 0.6069064938E+00 +P 2 +1 0.6113490000E+00 0.2426330920E-01 +2 0.1418410000E+00 0.9866733739E+00 P 1 - 1 0.0464011 1.0000000 +1 0.4640110000E-01 0.1000000000E+01 ALUMINUM S 3 - 1 775.7370000 0.0668347 - 2 116.9520000 0.3890610 - 3 25.3326000 0.6694680 +1 0.7757370000E+03 0.6683469647E-01 +2 0.1169520000E+03 0.3890609795E+00 +3 0.2533260000E+02 0.6694679647E+00 S 3 - 1 29.4796000 -0.1079020 - 2 6.6331400 0.1462450 - 3 1.7267500 0.9237300 -P 3 - 1 29.4796000 0.1175740 - 2 6.6331400 0.4611740 - 3 1.7267500 0.6055350 +1 0.2947960000E+02 -0.1079020233E+00 +2 0.6633140000E+01 0.1462450316E+00 +3 0.1726750000E+01 0.9237301994E+00 S 2 - 1 0.9461600 -0.3203270 - 2 0.2025060 1.1841200 -P 2 - 1 0.9461600 0.0519383 - 2 0.2025060 0.9726600 +1 0.9461600000E+00 -0.3203269091E+00 +2 0.2025060000E+00 0.1184119664E+01 S 1 - 1 0.0639088 1.0000000 +1 0.6390880000E-01 0.1000000000E+01 +P 3 +1 0.2947960000E+02 0.1175739856E+00 +2 0.6633140000E+01 0.4611739433E+00 +3 0.1726750000E+01 0.6055349256E+00 +P 2 +1 0.9461600000E+00 0.5193828087E-01 +2 0.2025060000E+00 0.9726596417E+00 P 1 - 1 0.0639088 1.0000000 +1 0.6390880000E-01 0.1000000000E+01 SILICON S 3 - 1 910.6550000 0.0660823 - 2 137.3360000 0.3862290 - 3 29.7601000 0.6723800 +1 0.9106550000E+03 0.6608223959E-01 +2 0.1373360000E+03 0.3862286469E+00 +3 0.2976010000E+02 0.6723793854E+00 S 3 - 1 36.6716000 -0.1045110 - 2 8.3172900 0.1074100 - 3 2.2164500 0.9514460 -P 3 - 1 36.6716000 0.1133550 - 2 8.3172900 0.4575780 - 3 2.2164500 0.6074270 +1 0.3667160000E+02 -0.1045110359E+00 +2 0.8317290000E+01 0.1074100369E+00 +3 0.2216450000E+01 0.9514463269E+00 S 2 - 1 1.0791300 -0.3761080 - 2 0.3024220 1.2516500 -P 2 - 1 1.0791300 0.0671030 - 2 0.3024220 0.9568830 +1 0.1079130000E+01 -0.3761078795E+00 +2 0.3024220000E+00 0.1251649599E+01 S 1 - 1 0.0933392 1.0000000 +1 0.9333920000E-01 0.1000000000E+01 +P 3 +1 0.3667160000E+02 0.1133550147E+00 +2 0.8317290000E+01 0.4575780593E+00 +3 0.2216450000E+01 0.6074270787E+00 +P 2 +1 0.1079130000E+01 0.6710299112E-01 +2 0.3024220000E+00 0.9568828734E+00 P 1 - 1 0.0933392 1.0000000 +1 0.9333920000E-01 0.1000000000E+01 PHOSPHORUS S 3 - 1 1054.9000000 0.0655410 - 2 159.1950000 0.3840360 - 3 34.5304000 0.6745410 +1 0.1054900000E+04 0.6554071355E-01 +2 0.1591950000E+03 0.3840360794E+00 +3 0.3453040000E+02 0.6745411394E+00 S 3 - 1 44.2866000 -0.1021300 - 2 10.1019000 0.0815920 - 3 2.7399700 0.9697880 -P 3 - 1 44.2866000 0.1108510 - 2 10.1019000 0.4564950 - 3 2.7399700 0.6069360 +1 0.4428660000E+02 -0.1021300535E+00 +2 0.1010190000E+02 0.8159224271E-01 +3 0.2739970000E+01 0.9697885076E+00 S 2 - 1 1.2186500 -0.3714950 - 2 0.3955460 1.2709900 -P 2 - 1 1.2186500 0.0915820 - 2 0.3955460 0.9349240 +1 0.1218650000E+01 -0.3714960219E+00 +2 0.3955460000E+00 0.1270993496E+01 S 1 - 1 0.1228110 1.0000000 +1 0.1228110000E+00 0.1000000000E+01 +P 3 +1 0.4428660000E+02 0.1108510025E+00 +2 0.1010190000E+02 0.4564950104E+00 +3 0.2739970000E+01 0.6069360139E+00 +P 2 +1 0.1218650000E+01 0.9158231022E-01 +2 0.3955460000E+00 0.9349241043E+00 P 1 - 1 0.1228110 1.0000000 +1 0.1228110000E+00 0.1000000000E+01 SULFUR S 3 - 1 1210.6200000 0.0650070 - 2 182.7470000 0.3820400 - 3 39.6673000 0.6765450 +1 0.1210620000E+04 0.6500708187E-01 +2 0.1827470000E+03 0.3820398935E+00 +3 0.3966730000E+02 0.6765448113E+00 S 3 - 1 52.2236000 -0.1003100 - 2 11.9629000 0.0650880 - 3 3.2891100 0.9814550 -P 3 - 1 52.2236000 0.1096460 - 2 11.9629000 0.4576490 - 3 3.2891100 0.6042610 +1 0.5222360000E+02 -0.1003099399E+00 +2 0.1196290000E+02 0.6508766099E-01 +3 0.3289110000E+01 0.9814544117E+00 S 2 - 1 1.2238400 -0.2860890 - 2 0.4573030 1.2280600 -P 2 - 1 1.2238400 0.1647770 - 2 0.4573030 0.8708550 +1 0.1223840000E+01 -0.2860888537E+00 +2 0.4573030000E+00 0.1228059372E+01 S 1 - 1 0.1422690 1.0000000 +1 0.1422690000E+00 0.1000000000E+01 +P 3 +1 0.5222360000E+02 0.1096459702E+00 +2 0.1196290000E+02 0.4576488757E+00 +3 0.3289110000E+01 0.6042608359E+00 +P 2 +1 0.1223840000E+01 0.1647769947E+00 +2 0.4573030000E+00 0.8708549722E+00 P 1 - 1 0.1422690 1.0000000 +1 0.1422690000E+00 0.1000000000E+01 CHLORINE S 3 - 1 1376.4000000 0.0645827 - 2 207.8570000 0.3803630 - 3 45.1554000 0.6781900 +1 0.1376400000E+04 0.6458270228E-01 +2 0.2078570000E+03 0.3803630134E+00 +3 0.4515540000E+02 0.6781900239E+00 S 3 - 1 60.8014000 -0.0987639 - 2 13.9765000 0.0511338 - 3 3.8871000 0.9913370 -P 3 - 1 60.8014000 0.1085980 - 2 13.9765000 0.4586820 - 3 3.8871000 0.6019620 +1 0.6080140000E+02 -0.9876395275E-01 +2 0.1397650000E+02 0.5113382731E-01 +3 0.3887100000E+01 0.9913375295E+00 S 2 - 1 1.3529900 -0.2224010 - 2 0.5269550 1.1825200 -P 2 - 1 1.3529900 0.2192160 - 2 0.5269550 0.8223210 +1 0.1352990000E+01 -0.2224014841E+00 +2 0.5269550000E+00 0.1182522574E+01 S 1 - 1 0.1667140 1.0000000 +1 0.1667140000E+00 0.1000000000E+01 +P 3 +1 0.6080140000E+02 0.1085980585E+00 +2 0.1397650000E+02 0.4586822471E+00 +3 0.3887100000E+01 0.6019623243E+00 +P 2 +1 0.1352990000E+01 0.2192157972E+00 +2 0.5269550000E+00 0.8223202393E+00 P 1 - 1 0.1667140 1.0000000 +1 0.1667140000E+00 0.1000000000E+01 ARGON S 3 - 1 1553.7100000 0.0641707 - 2 234.6780000 0.3787970 - 3 51.0121000 0.6797520 +1 0.1553710000E+04 0.6417071258E-01 +2 0.2346780000E+03 0.3787970742E+00 +3 0.5101210000E+02 0.6797521332E+00 S 3 - 1 70.0453000 -0.0974661 - 2 16.1473000 0.0390569 - 3 4.5349200 0.9999160 -P 3 - 1 70.0453000 0.1076190 - 2 16.1473000 0.4595760 - 3 4.5349200 0.6000410 +1 0.7004530000E+02 -0.9746613989E-01 +2 0.1614730000E+02 0.3905691599E-01 +3 0.4534920000E+01 0.9999164093E+00 S 2 - 1 1.5420900 -0.1768660 - 2 0.6072670 1.1469000 -P 2 - 1 1.5420900 0.2556870 - 2 0.6072670 0.7898420 +1 0.1542090000E+01 -0.1768655685E+00 +2 0.6072670000E+00 0.1146897202E+01 S 1 - 1 0.1953730 1.0000000 +1 0.1953730000E+00 0.1000000000E+01 +P 3 +1 0.7004530000E+02 0.1076190408E+00 +2 0.1614730000E+02 0.4595761744E+00 +3 0.4534920000E+01 0.6000412277E+00 +P 2 +1 0.1542090000E+01 0.2556870130E+00 +2 0.6072670000E+00 0.7898420401E+00 P 1 - 1 0.1953730 1.0000000 +1 0.1953730000E+00 0.1000000000E+01 POTASSIUM S 3 - 1 1721.1755000 0.0648747 - 2 260.0163300 0.3808593 - 3 56.6245540 0.6773681 +1 0.1721175500E+04 0.6487469617E-01 +2 0.2600163300E+03 0.3808592775E+00 +3 0.5662455400E+02 0.6773680600E+00 S 3 - 1 71.5572000 -0.1093429 - 2 15.4389400 0.1130640 - 3 4.4745510 0.9462575 -P 3 - 1 71.5572000 0.1339654 - 2 15.4389400 0.5302673 - 3 4.4745510 0.5117992 +1 0.7155720000E+02 -0.1093428919E+00 +2 0.1543894240E+02 0.1130640319E+00 +3 0.4474551050E+01 0.9462575025E+00 S 3 - 1 4.1212750 -0.2699730 - 2 1.1886210 0.3646323 - 3 0.3756740 0.8107533 -P 3 - 1 4.1212750 0.0199492 - 2 1.1886210 0.4340213 - 3 0.3756740 0.6453226 +1 0.4121275290E+01 -0.2699729532E+00 +2 0.1188620640E+01 0.3646322562E+00 +3 0.3756738350E+00 0.8107532645E+00 S 2 - 1 0.2445770 -0.2688250 - 2 0.0389720 1.1289830 -P 2 - 1 0.2445770 0.0003081 - 2 0.0389720 0.9998787 +1 0.2445765580E+00 -0.2688250168E+00 +2 0.3897174940E-01 0.1128982555E+01 S 1 - 1 0.0160630 1.0000000 +1 0.1606254630E-01 0.1000000000E+01 +P 3 +1 0.7155720000E+02 0.1339654251E+00 +2 0.1543894240E+02 0.5302672723E+00 +3 0.4474551050E+01 0.5117991842E+00 +P 3 +1 0.4121275290E+01 0.1994922290E-01 +2 0.1188620640E+01 0.4340213019E+00 +3 0.3756738350E+00 0.6453225709E+00 +P 2 +1 0.2445765580E+00 0.3081035470E-03 +2 0.3897174940E-01 0.9998787160E+00 P 1 - 1 0.0160630 1.0000000 +1 0.1606254630E-01 0.1000000000E+01 CALCIUM S 3 - 1 1915.4348000 0.0646240 - 2 289.5332400 0.3798380 - 3 63.1063520 0.6783290 +1 0.1915434800E+04 0.6462369791E-01 +2 0.2895332400E+03 0.3798375877E+00 +3 0.6310635200E+02 0.6783293781E+00 S 3 - 1 80.3974400 -0.1093030 - 2 17.3307500 0.1089000 - 3 5.0836240 0.9492770 -P 3 - 1 80.3974400 0.1354330 - 2 17.3307500 0.5372220 - 3 5.0836240 0.5018040 +1 0.8039744200E+02 -0.1093027800E+00 +2 0.1733075030E+02 0.1088995760E+00 +3 0.5083623800E+01 0.9492767537E+00 S 3 - 1 4.7822290 -0.2816070 - 2 1.4625580 0.3410510 - 3 0.4792230 0.8381040 -P 3 - 1 4.7822290 0.0190090 - 2 1.4625580 0.4360380 - 3 0.4792230 0.6386710 +1 0.4782229420E+01 -0.2816073771E+00 +2 0.1462557920E+01 0.3410510241E+00 +3 0.4792229560E+00 0.8381044043E+00 S 2 - 1 0.4396820 -0.2697050 - 2 0.0591300 1.1132930 -P 2 - 1 0.4396820 0.0003080 - 2 0.0591300 0.9998960 +1 0.4396824240E+00 -0.2697048570E+00 +2 0.5913040160E-01 0.1113292710E+01 S 1 - 1 0.0238970 1.0000000 +1 0.2389701170E-01 0.1000000000E+01 +P 3 +1 0.8039744200E+02 0.1354331590E+00 +2 0.1733075030E+02 0.5372214579E+00 +3 0.5083623800E+01 0.5018043829E+00 +P 3 +1 0.4782229420E+01 0.1900927729E-01 +2 0.1462557920E+01 0.4360377329E+00 +3 0.4792229560E+00 0.6386709258E+00 +P 2 +1 0.4396824240E+00 0.3081105070E-03 +2 0.5913040160E-01 0.9998964139E+00 P 1 - 1 0.0238970 1.0000000 +1 0.2389701170E-01 0.1000000000E+01 SCANDIUM S 3 - 1 2119.8870000 0.0644210 - 2 320.4299000 0.3791600 - 3 69.8989300 0.6789630 +1 0.2119887400E+04 0.6442079848E-01 +2 0.3204298600E+03 0.3791602911E+00 +3 0.6989892800E+02 0.6789628840E+00 S 3 - 1 89.7645000 -0.1093840 - 2 19.3851000 0.1050700 - 3 5.7314230 0.9522050 -P 3 - 1 89.7645000 0.1363280 - 2 19.3851000 0.5418600 - 3 5.7314230 0.4950550 +1 0.8976450310E+02 -0.1093837050E+00 +2 0.1938509550E+02 0.1050698720E+00 +3 0.5731423090E+01 0.9522045460E+00 S 3 - 1 5.4919380 -0.2852110 - 2 1.7437420 0.3241550 - 3 0.5662270 0.8565920 -P 3 - 1 5.4919380 0.0176140 - 2 1.7437420 0.4336450 - 3 0.5662270 0.6425510 +1 0.5491937640E+01 -0.2852107400E+00 +2 0.1743741510E+01 0.3241555420E+00 +3 0.5662273420E+00 0.8565920529E+00 S 2 - 1 0.5168020 -0.2626780 - 2 0.0672140 1.1080790 -P 2 - 1 0.5168020 0.0003270 - 2 0.0672140 0.9998930 +1 0.5168015080E+00 -0.2626779794E+00 +2 0.6721403840E-01 0.1108078977E+01 S 1 - 1 0.0259850 1.0000000 +1 0.2598451790E-01 0.1000000000E+01 +P 3 +1 0.8976450310E+02 0.1363278069E+00 +2 0.1938509550E+02 0.5418597835E+00 +3 0.5731423090E+01 0.4950550715E+00 +P 3 +1 0.5491937640E+01 0.1761355971E-01 +2 0.1743741510E+01 0.4336448242E+00 +3 0.5662273420E+00 0.6425506952E+00 +P 2 +1 0.5168015080E+00 0.3270566751E-03 +2 0.6721403840E-01 0.9998935093E+00 P 1 - 1 0.0259850 1.0000000 +1 0.2598451790E-01 0.1000000000E+01 D 2 - 1 5.7222150 0.2652360 - 2 1.3608490 0.8558610 +1 0.5722214800E+01 0.2652364479E+00 +2 0.1360849500E+01 0.8558605398E+00 D 1 - 1 0.3226520 1.0000000 +1 0.3226516200E+00 1.0000000 TITANIUM S 3 - 1 2335.0200000 0.0642170 - 2 353.0441000 0.3784120 - 3 77.0584500 0.6796810 +1 0.2335019800E+04 0.6421660118E-01 +2 0.3530441500E+03 0.3784120069E+00 +3 0.7705845200E+02 0.6796813125E+00 S 3 - 1 99.5738700 -0.1094720 - 2 21.5467100 0.1019430 - 3 6.4139650 0.9546220 -P 3 - 1 99.5738700 0.1372970 - 2 21.5467100 0.5458750 - 3 6.4139650 0.4890680 +1 0.9957387050E+02 -0.1094719070E+00 +2 0.2154670630E+02 0.1019426710E+00 +3 0.6413965470E+01 0.9546223767E+00 S 3 - 1 6.2382790 -0.2861370 - 2 1.9961080 0.3218280 - 3 0.6464900 0.8595510 -P 3 - 1 6.2382790 0.0192370 - 2 1.9961080 0.4404420 - 3 0.6464900 0.6356200 +1 0.6238279440E+01 -0.2861371630E+00 +2 0.1996107510E+01 0.3218277600E+00 +3 0.6464898720E+00 0.8595510999E+00 S 2 - 1 0.5732850 -0.2424500 - 2 0.0731190 1.1000750 -P 2 - 1 0.5732850 0.0002920 - 2 0.0731190 0.9999070 +1 0.5732848810E+00 -0.2424499988E+00 +2 0.7311942300E-01 0.1100074629E+01 S 1 - 1 0.0265380 1.0000000 +1 0.2653793780E-01 0.1000000000E+01 +P 3 +1 0.9957387050E+02 0.1372966030E+00 +2 0.2154670630E+02 0.5458753479E+00 +3 0.6413965470E+01 0.4890680879E+00 +P 3 +1 0.6238279440E+01 0.1923665080E-01 +2 0.1996107510E+01 0.4404421590E+00 +3 0.6464898720E+00 0.6356195070E+00 +P 2 +1 0.5732848810E+00 0.2920157911E-03 +2 0.7311942300E-01 0.9999066954E+00 P 1 - 1 0.0265380 1.0000000 +1 0.2653793780E-01 0.1000000000E+01 D 2 - 1 7.0836660 0.2629210 - 2 1.7096340 0.8557720 +1 0.7083666100E+01 0.2629209951E+00 +2 0.1709634100E+01 0.8557720832E+00 D 1 - 1 0.4141230 1.0000000 +1 0.4141224800E+00 1.0000000 VANADIUM S 3 - 1 2563.8770000 0.0639480 - 2 387.5340000 0.3775940 - 3 84.5982300 0.6805420 +1 0.2563877200E+04 0.6394750087E-01 +2 0.3875340400E+03 0.3775940051E+00 +3 0.8459822900E+02 0.6805421093E+00 S 3 - 1 109.7938000 -0.1098360 - 2 23.7692100 0.1007070 - 3 7.1229610 0.9556330 -P 3 - 1 109.7938000 0.1384210 - 2 23.7692100 0.5504890 - 3 7.1229610 0.4824170 +1 0.1097938210E+03 -0.1098355310E+00 +2 0.2376921260E+02 0.1007070390E+00 +3 0.7122961440E+01 0.9556327203E+00 S 3 - 1 6.9812040 -0.2884590 - 2 2.2198390 0.3364360 - 3 0.7198030 0.8481900 -P 3 - 1 6.9812040 0.0218210 - 2 2.2198390 0.4567620 - 3 0.7198030 0.6186750 +1 0.6981204030E+01 -0.2884588118E+00 +2 0.2219839200E+01 0.3364356998E+00 +3 0.7198030150E+00 0.8481903234E+00 S 2 - 1 0.6312620 -0.2364900 - 2 0.0800620 1.0977210 -P 2 - 1 0.6312620 0.0001900 - 2 0.0800620 0.9999400 +1 0.6312619520E+00 -0.2364898790E+00 +2 0.8006166240E-01 0.1097720655E+01 S 1 - 1 0.0288650 1.0000000 +1 0.2886489170E-01 0.1000000000E+01 +P 3 +1 0.1097938210E+03 0.1384209690E+00 +2 0.2376921260E+02 0.5504894170E+00 +3 0.7122961440E+01 0.4824165320E+00 +P 3 +1 0.6981204030E+01 0.2182075430E-01 +2 0.2219839200E+01 0.4567615759E+00 +3 0.7198030150E+00 0.6186749609E+00 +P 2 +1 0.6312619520E+00 0.1899535820E-03 +2 0.8006166240E-01 0.9999396449E+00 P 1 - 1 0.0288650 1.0000000 +1 0.2886489170E-01 0.1000000000E+01 D 2 - 1 8.3429170 0.2640620 - 2 2.0329440 0.8539660 +1 0.8342916900E+01 0.2640620000E+00 +2 0.2032944100E+01 0.8539664831E+00 D 1 - 1 0.4957120 1.0000000 +1 0.4957115400E+00 1.0000000 CHROMIUM S 3 - 1 2798.2940000 0.0638240 - 2 423.1370000 0.3770840 - 3 92.4388600 0.6809890 +1 0.2798294400E+04 0.6382379506E-01 +2 0.4231369600E+03 0.3770839708E+00 +3 0.9243886100E+02 0.6809888473E+00 S 3 - 1 120.2806000 -0.1177790 - 2 26.0372700 0.1014310 - 3 7.8441720 0.9571980 -P 3 - 1 120.2806000 0.1398780 - 2 26.0372700 0.5559830 - 3 7.8441720 0.4748180 +1 0.1202805620E+03 -0.1177790010E+00 +2 0.2603727080E+02 0.1014311230E+00 +3 0.7844172480E+01 0.9571981377E+00 S 3 - 1 7.7932760 -0.2888570 - 2 2.4971960 0.3351150 - 3 0.8051420 0.8502480 -P 3 - 1 7.7932760 0.0221850 - 2 2.4971960 0.4616250 - 3 0.8051420 0.6145390 +1 0.7793275650E+01 -0.2888567131E+00 +2 0.2497196130E+01 0.3351146841E+00 +3 0.8051418920E+00 0.8502480973E+00 S 2 - 1 0.7039210 -0.2322510 - 2 0.0861620 1.0936710 -P 2 - 1 0.7039210 0.0001800 - 2 0.0861620 0.9999450 +1 0.7039205640E+00 -0.2322507691E+00 +2 0.8616195330E-01 0.1093671325E+01 S 1 - 1 0.0321990 1.0000000 +1 0.3219881930E-01 0.1000000000E+01 +P 3 +1 0.1202805620E+03 0.1398781830E+00 +2 0.2603727080E+02 0.5559834482E+00 +3 0.7844172480E+01 0.4748183482E+00 +P 3 +1 0.7793275650E+01 0.2218470920E-01 +2 0.2497196130E+01 0.4616249951E+00 +3 0.8051418920E+00 0.6145386131E+00 +P 2 +1 0.7039205640E+00 0.1799644840E-03 +2 0.8616195330E-01 0.9999447611E+00 P 1 - 1 0.0321990 1.0000000 +1 0.3219881930E-01 0.1000000000E+01 D 2 - 1 9.6253390 0.2655960 - 2 2.3622640 0.8521560 +1 0.9625338600E+01 0.2655959100E+00 +2 0.2362264300E+01 0.8521556801E+00 D 1 - 1 0.5770940 1.0000000 +1 0.5770944000E+00 1.0000000 MANGANESE S 3 - 1 3041.6860000 0.0637450 - 2 460.0901000 0.3767490 - 3 100.5958000 0.6812470 +1 0.3041685900E+04 0.6374489896E-01 +2 0.4600900600E+03 0.3767489939E+00 +3 0.1005957700E+03 0.6812473889E+00 S 3 - 1 131.7673000 -0.1102960 - 2 28.5691500 0.0981900 - 3 8.6605010 0.9576590 -P 3 - 1 131.7673000 0.1404540 - 2 28.5691500 0.5578020 - 3 8.6605010 0.4715010 +1 0.1317673140E+03 -0.1102963670E+00 +2 0.2856915210E+02 0.9818963362E-01 +3 0.8660501060E+01 0.9576594692E+00 S 3 - 1 8.5690810 -0.2917140 - 2 2.7681780 0.3439630 - 3 0.8872880 0.8451980 -P 3 - 1 8.5690810 0.0242240 - 2 2.7681780 0.4686600 - 3 0.8872880 0.6074210 +1 0.8569080670E+01 -0.2917135460E+00 +2 0.2768178450E+01 0.3439630141E+00 +3 0.8872882100E+00 0.8451974601E+00 S 2 - 1 0.7674430 -0.2300040 - 2 0.0920250 1.0914500 -P 2 - 1 0.7674430 0.0003080 - 2 0.0920250 0.9999070 +1 0.7674426160E+00 -0.2300038851E+00 +2 0.9202526740E-01 0.1091450305E+01 S 1 - 1 0.0332650 1.0000000 +1 0.3326489750E-01 0.1000000000E+01 +P 3 +1 0.1317673140E+03 0.1404540159E+00 +2 0.2856915210E+02 0.5578022288E+00 +3 0.8660501060E+01 0.4715006178E+00 +P 3 +1 0.8569080670E+01 0.2422378882E-01 +2 0.2768178450E+01 0.4686597613E+00 +3 0.8872882100E+00 0.6074211264E+00 +P 2 +1 0.7674426160E+00 0.3078885511E-03 +2 0.9202526740E-01 0.9999073623E+00 P 1 - 1 0.0332650 1.0000000 +1 0.3326489750E-01 0.1000000000E+01 D 2 - 1 11.0688400 0.2652720 - 2 2.7307070 0.8517950 +1 0.1106883900E+02 0.2652718099E+00 +2 0.2730706800E+01 0.8517944796E+00 D 1 - 1 0.6685090 1.0000000 +1 0.6685094800E+00 1.0000000 IRON S 3 - 1 3299.1840000 0.0635860 - 2 499.0886000 0.3762020 - 3 109.1614000 0.6817850 +1 0.3299183700E+04 0.6358589971E-01 +2 0.4990885600E+03 0.3762015983E+00 +3 0.1091613700E+03 0.6817844969E+00 S 3 - 1 143.4652000 -0.1105520 - 2 31.1685800 0.0968470 - 3 9.4836120 0.9587970 -P 3 - 1 143.4652000 0.1411010 - 2 31.1685800 0.5603870 - 3 9.4836120 0.4676440 +1 0.1434651730E+03 -0.1105517190E+00 +2 0.3116857540E+02 0.9684680919E-01 +3 0.9483612400E+01 0.9587974389E+00 S 3 - 1 9.4645650 -0.2920560 - 2 3.1003730 0.3375240 - 3 0.9864930 0.8519420 -P 3 - 1 9.4645650 0.0237620 - 2 3.1003730 0.4689110 - 3 0.9864930 0.6083110 +1 0.9464564900E+01 -0.2920555188E+00 +2 0.3100373440E+01 0.3375235918E+00 +3 0.9864930090E+00 0.8519416294E+00 S 2 - 1 0.8534120 -0.2279440 - 2 0.0988120 1.0882870 -P 2 - 1 0.8534120 -0.0004260 - 2 0.0988120 1.0001240 +1 0.8534123410E+00 -0.2279441130E+00 +2 0.9881221800E-01 0.1088287380E+01 S 1 - 1 0.0364420 1.0000000 +1 0.3644213760E-01 0.1000000000E+01 +P 3 +1 0.1434651730E+03 0.1411006120E+00 +2 0.3116857540E+02 0.5603873671E+00 +3 0.9483612400E+01 0.4676443540E+00 +P 3 +1 0.9464564900E+01 0.2376201300E-01 +2 0.3100373440E+01 0.4689112821E+00 +3 0.9864930090E+00 0.6083112671E+00 +P 2 +1 0.8534123410E+00 -0.4262652045E-03 +2 0.9881221800E-01 0.1000123759E+01 P 1 - 1 0.0364420 1.0000000 +1 0.3644213760E-01 0.1000000000E+01 D 2 - 1 12.3544900 0.2686110 - 2 3.0556050 0.8492720 +1 0.1235448930E+02 0.2686109881E+00 +2 0.3055605300E+01 0.8492716654E+00 D 1 - 1 0.7385910 1.0000000 +1 0.7385908900E+00 1.0000000 COBALT S 3 - 1 3564.7620000 0.0634870 - 2 539.3908000 0.3758180 - 3 118.0449000 0.6821220 +1 0.3564762200E+04 0.6348660328E-01 +2 0.5393908500E+03 0.3758181194E+00 +3 0.1180448900E+03 0.6821217353E+00 S 3 - 1 155.4382000 -0.1109870 - 2 33.8156100 0.0967670 - 3 10.3332300 0.9589920 -P 3 - 1 155.4382000 0.1420640 - 2 33.8156100 0.5634440 - 3 10.3332300 0.4630240 +1 0.1554382480E+03 -0.1109867210E+00 +2 0.3381561360E+02 0.9676741612E-01 +3 0.1033323420E+02 0.9589921222E+00 S 3 - 1 10.3815200 -0.2922620 - 2 3.3827140 0.3432510 - 3 1.0769540 0.8469630 -P 3 - 1 10.3815200 0.0263130 - 2 3.3827140 0.4769170 - 3 1.0769540 0.5991540 +1 0.1038152410E+02 -0.2922621778E+00 +2 0.3382714340E+01 0.3432507278E+00 +3 0.1076953850E+01 0.8469634444E+00 S 2 - 1 0.9090150 -0.2174600 - 2 0.1050410 1.0849980 -P 2 - 1 0.9090150 0.0002280 - 2 0.1050410 0.9999340 +1 0.9090155490E+00 -0.2174599202E+00 +2 0.1050405600E+00 0.1084998461E+01 S 1 - 1 0.0372570 1.0000000 +1 0.3725657630E-01 0.1000000000E+01 +P 3 +1 0.1554382480E+03 0.1420641590E+00 +2 0.3381561360E+02 0.5634438691E+00 +3 0.1033323420E+02 0.4630244281E+00 +P 3 +1 0.1038152410E+02 0.2631326050E-01 +2 0.3382714340E+01 0.4769170349E+00 +3 0.1076953850E+01 0.5991542759E+00 +P 2 +1 0.9090155490E+00 0.2284428400E-03 +2 0.1050405600E+00 0.9999337380E+00 P 1 - 1 0.0372570 1.0000000 +1 0.3725657630E-01 0.1000000000E+01 D 2 - 1 13.7407000 0.2709550 - 2 3.4089830 0.8473420 +1 0.1374069800E+02 0.2709549812E+00 +2 0.3408982900E+01 0.8473420555E+00 D 1 - 1 0.8186410 1.0000000 +1 0.8186409500E+00 1.0000000 NICKEL S 3 - 1 3848.0050000 0.0632660 - 2 582.0307000 0.3751710 - 3 127.3674000 0.6828240 +1 0.3848005100E+04 0.6326609847E-01 +2 0.5820306900E+03 0.3751709909E+00 +3 0.1273674400E+03 0.6828237835E+00 S 3 - 1 168.2896000 -0.1111150 - 2 36.6563300 0.0953240 - 3 11.2321200 0.9601610 -P 3 - 1 168.2896000 0.1424900 - 2 36.6563300 0.5655470 - 3 11.2321200 0.4599930 +1 0.1682895830E+03 -0.1111150760E+00 +2 0.3665633040E+02 0.9532380108E-01 +3 0.1123212360E+02 0.9601612858E+00 S 3 - 1 11.3587700 -0.2920600 - 2 3.7388460 0.3375410 - 3 1.1824630 0.8525330 -P 3 - 1 11.3587700 0.0261380 - 2 3.7388460 0.4765980 - 3 1.1824630 0.6003800 +1 0.1135877310E+02 -0.2920603921E+00 +2 0.3738846220E+01 0.3375407231E+00 +3 0.1182462700E+01 0.8525329813E+00 S 2 - 1 0.9889040 -0.2136870 - 2 0.1110250 1.0819330 -P 2 - 1 0.9889040 0.0002940 - 2 0.1110250 0.9999170 +1 0.9889038410E+00 -0.2136872217E+00 +2 0.1110249640E+00 0.1081932884E+01 S 1 - 1 0.0392580 1.0000000 +1 0.3925822490E-01 0.1000000000E+01 +P 3 +1 0.1682895830E+03 0.1424904900E+00 +2 0.3665633040E+02 0.5655469960E+00 +3 0.1123212360E+02 0.4599925870E+00 +P 3 +1 0.1135877310E+02 0.2613762460E-01 +2 0.3738846220E+01 0.4765979969E+00 +3 0.1182462700E+01 0.6003798419E+00 +P 2 +1 0.9889038410E+00 0.2943514090E-03 +2 0.1110249640E+00 0.9999170232E+00 P 1 - 1 0.0392580 1.0000000 +1 0.3925822490E-01 0.1000000000E+01 D 2 - 1 15.2206900 0.2726060 - 2 3.7860200 0.8459280 +1 0.1522069400E+02 0.2726059660E+00 +2 0.3786020100E+01 0.8459279070E+00 D 1 - 1 0.9045570 1.0000000 +1 0.9045573900E+00 1.0000000 COPPER S 3 - 1 4134.3020000 0.0631880 - 2 625.4912000 0.3748450 - 3 136.9556000 0.6831000 +1 0.4134302200E+04 0.6318780134E-01 +2 0.6254912200E+03 0.3748448080E+00 +3 0.1369555600E+03 0.6831002145E+00 S 3 - 1 181.4960000 -0.1113200 - 2 39.5743100 0.0944870 - 3 12.1624600 0.9608790 -P 3 - 1 181.4960000 0.1430840 - 2 39.5743100 0.5677560 - 3 12.1624600 0.4567140 +1 0.1814960330E+03 -0.1113198390E+00 +2 0.3957431190E+02 0.9448678911E-01 +3 0.1216246380E+02 0.9608790191E+00 S 3 - 1 12.3511100 -0.2922230 - 2 4.0496510 0.3429910 - 3 1.2792250 0.8479460 -P 3 - 1 12.3511100 0.0277270 - 2 4.0496510 0.4835240 - 3 1.2792250 0.5929780 +1 0.1235111490E+02 -0.2922230629E+00 +2 0.4049651020E+01 0.3429908579E+00 +3 0.1279225380E+01 0.8479462667E+00 S 2 - 1 1.0498040 -0.2065080 - 2 0.1169330 1.0792730 -P 2 - 1 1.0498040 0.0001390 - 2 0.1169330 0.9999610 +1 0.1048299940E+01 -0.2054980895E+00 +2 0.1171180220E+00 0.1079158637E+01 S 1 - 1 0.0007510 1.0000000 +1 0.4054498690E-01 0.1000000000E+01 +P 3 +1 0.1814960330E+03 0.1430844431E+00 +2 0.3957431190E+02 0.5677561013E+00 +3 0.1216246380E+02 0.4567141082E+00 +P 3 +1 0.1235111490E+02 0.2772713539E-01 +2 0.4049651020E+01 0.4835244178E+00 +3 0.1279225380E+01 0.5929778748E+00 +P 2 +1 0.1048299940E+01 0.1984900050E-03 +2 0.1171180220E+00 0.9999443279E+00 P 1 - 1 0.0007510 1.0000000 +1 0.4054498690E-01 0.1000000000E+01 D 2 - 1 16.7593800 0.2741120 - 2 4.1789770 0.8446250 +1 0.1675937600E+02 0.2741125481E+00 +2 0.4178976900E+01 0.8446244862E+00 D 1 - 1 0.9943270 1.0000000 +1 0.9943270400E+00 1.0000000 ZINC S 3 - 1 4432.2880000 0.0630930 - 2 670.6601000 0.3745040 - 3 146.9024000 0.6834160 +1 0.4432288500E+04 0.6309280449E-01 +2 0.6706601200E+03 0.3745038267E+00 +3 0.1469024500E+03 0.6834160486E+00 S 3 - 1 195.0042000 -0.1116280 - 2 42.5688900 0.0943360 - 3 13.1214300 0.9611000 -P 3 - 1 195.0042000 0.1438060 - 2 42.5688900 0.5700020 - 3 13.1214300 0.4533120 +1 0.1950041870E+03 -0.1116283369E+00 +2 0.4256889150E+02 0.9433552835E-01 +3 0.1312143450E+02 0.9611002465E+00 S 3 - 1 13.4023100 -0.2917810 - 2 4.3999060 0.3426140 - 3 1.3851480 0.8482840 -P 3 - 1 13.4023100 0.0287050 - 2 4.3999060 0.4862520 - 3 1.3851480 0.5902350 +1 0.1340230550E+02 -0.2917811139E+00 +2 0.4399906380E+01 0.3426145478E+00 +3 0.1385147570E+01 0.8482839836E+00 S 2 - 1 1.1215580 -0.2023710 - 2 0.1229440 1.0770350 -P 2 - 1 1.1215580 0.0003440 - 2 0.1229440 0.9999050 +1 0.1121558010E+01 -0.2023706257E+00 +2 0.1229436400E+00 0.1077034778E+01 S 1 - 1 0.0421930 1.0000000 +1 0.4219327240E-01 0.1000000000E+01 +P 3 +1 0.1950041870E+03 0.1438054630E+00 +2 0.4256889150E+02 0.5700018768E+00 +3 0.1312143450E+02 0.4533118549E+00 +P 3 +1 0.1340230550E+02 0.2870528232E-01 +2 0.4399906380E+01 0.4862514674E+00 +3 0.1385147570E+01 0.5902352525E+00 +P 2 +1 0.1121558010E+01 0.3440940799E-03 +2 0.1229436400E+00 0.9999052838E+00 P 1 - 1 0.0421930 1.0000000 +1 0.4219327240E-01 0.1000000000E+01 D 2 - 1 18.3682000 0.2753860 - 2 4.5913040 0.8434770 +1 0.1836820200E+02 0.2753856309E+00 +2 0.4591304100E+01 0.8434772897E+00 D 1 - 1 1.0902030 1.0000000 +1 0.1090202600E+01 1.0000000 GALLIUM S 3 - 1 4751.8979000 0.0628400 - 2 718.9205400 0.3736110 - 3 157.4459200 0.6843630 +1 0.4751897900E+04 0.6283960439E-01 +2 0.7189205400E+03 0.3736112261E+00 +3 0.1574459200E+03 0.6843626478E+00 S 3 - 1 209.5834000 -0.1115160 - 2 45.6917100 0.0926960 - 3 14.1329700 0.9622870 -P 3 - 1 209.5834000 0.1442660 - 2 45.6917100 0.5731780 - 3 14.1329700 0.4490860 +1 0.2095834380E+03 -0.1115161570E+00 +2 0.4569171330E+02 0.9269636382E-01 +3 0.1413296880E+02 0.9622870572E+00 S 3 - 1 14.5995400 0.2910290 - 2 4.8608420 -0.3231880 - 3 1.5491110 -0.8643910 -P 3 - 1 14.5995400 0.0265620 - 2 4.8608420 0.4833140 - 3 1.5491110 0.5924300 +1 0.1459953900E+02 0.2910292410E+00 +2 0.4860842130E+01 -0.3231875870E+00 +3 0.1549110700E+01 -0.8643910510E+00 S 2 - 1 1.2679430 -0.2851310 - 2 0.1883990 1.1280220 -P 2 - 1 1.2679430 0.0301830 - 2 0.1883990 0.9884660 +1 0.1267942770E+01 -0.2851306292E+00 +2 0.1883995380E+00 0.1128022057E+01 S 1 - 1 0.0572370 1.0000000 +1 0.5723675570E-01 0.1000000000E+01 +P 3 +1 0.2095834380E+03 0.1442658399E+00 +2 0.4569171330E+02 0.5731775198E+00 +3 0.1413296880E+02 0.4490857768E+00 +P 3 +1 0.1459953900E+02 0.2656185960E-01 +2 0.4860842130E+01 0.4833136630E+00 +3 0.1549110700E+01 0.5924303820E+00 +P 2 +1 0.1267942770E+01 0.3018346401E-01 +2 0.1883995380E+00 0.9884658284E+00 P 1 - 1 0.0572370 1.0000000 +1 0.5723675570E-01 0.1000000000E+01 D 3 - 1 21.2925300 0.1619900 - 2 5.3931660 0.5116740 - 3 1.3338830 0.5898730 +1 0.2129253000E+02 0.1619895026E+00 +2 0.5393166200E+01 0.5116739083E+00 +3 0.1333882800E+01 0.5898732096E+00 GERMANIUM S 3 - 1 5073.7499000 0.0627250 - 2 767.7241700 0.3731670 - 3 168.1888100 0.6847870 +1 0.5073749900E+04 0.6272490086E-01 +2 0.7677241700E+03 0.3731671051E+00 +3 0.1681888100E+03 0.6847867093E+00 S 3 - 1 224.4360000 -0.1115150 - 2 48.9554300 0.0912000 - 3 15.1837000 0.9634490 -P 3 - 1 224.4360000 0.1446400 - 2 48.9554300 0.5753800 - 3 15.1837000 0.4459950 +1 0.2244360270E+03 -0.1115149850E+00 +2 0.4895542850E+02 0.9120021360E-01 +3 0.1518370510E+02 0.9634490850E+00 S 3 - 1 15.9125700 -0.2895650 - 2 5.4414370 0.2938830 - 3 1.7426030 0.8891990 -P 3 - 1 15.9125700 0.0229730 - 2 5.4414370 0.4732450 - 3 1.7426030 0.6032780 +1 0.1591257150E+02 -0.2895652279E+00 +2 0.5441436790E+01 0.2938828279E+00 +3 0.1742603230E+01 0.8891993228E+00 S 2 - 1 1.4665380 -0.3967340 - 2 0.2630930 1.1906700 -P 2 - 1 1.4665380 0.0278930 - 2 0.2630930 0.9874900 +1 0.1466538460E+01 -0.3967339034E+00 +2 0.2630933590E+00 0.1190669835E+01 S 1 - 1 0.0848210 1.0000000 +1 0.8482071760E-01 0.1000000000E+01 +P 3 +1 0.2244360270E+03 0.1446395310E+00 +2 0.4895542850E+02 0.5753795618E+00 +3 0.1518370510E+02 0.4459948609E+00 +P 3 +1 0.1591257150E+02 0.2297302161E-01 +2 0.5441436790E+01 0.4732446592E+00 +3 0.1742603230E+01 0.6032778983E+00 +P 2 +1 0.1466538460E+01 0.2789293999E-01 +2 0.2630933590E+00 0.9874900937E+00 P 1 - 1 0.0848210 1.0000000 +1 0.8482071760E-01 0.1000000000E+01 D 3 - 1 24.3214210 0.1577990 - 2 6.2238140 0.5114920 - 3 1.5887370 0.5857700 +1 0.2432142100E+02 0.1577984994E+00 +2 0.6223813500E+01 0.5114921980E+00 +3 0.1588737500E+01 0.5857702977E+00 ARSENIC S 3 - 1 5407.6138000 0.0626010 - 2 818.1743600 0.3727790 - 3 179.2656900 0.6851840 +1 0.5407613800E+04 0.6260110038E-01 +2 0.8181743600E+03 0.3727790022E+00 +3 0.1792656900E+03 0.6851842041E+00 S 3 - 1 237.7783000 -0.1128380 - 2 54.2566200 0.0872270 - 3 16.3280300 0.9681880 -P 3 - 1 237.7783000 0.1496800 - 2 54.2566200 0.5623220 - 3 16.3280300 0.4593230 +1 0.2377782880E+03 -0.1128384290E+00 +2 0.5425662270E+02 0.8722743790E-01 +3 0.1632802910E+02 0.9681882750E+00 S 3 - 1 17.1018500 -0.2914540 - 2 5.8051440 0.2969620 - 3 1.9020840 0.8865790 -P 3 - 1 17.1018500 0.0256860 - 2 5.8051440 0.4833970 - 3 1.9020840 0.5887850 +1 0.1710185320E+02 -0.2914536779E+00 +2 0.5805144110E+01 0.2969618919E+00 +3 0.1902084190E+01 0.8865791037E+00 S 2 - 1 1.6754040 -0.5057610 - 2 0.3416560 1.2517640 -P 2 - 1 1.6754040 0.0252820 - 2 0.3416560 0.9874330 +1 0.1675403610E+01 -0.5057609655E+00 +2 0.3416557060E+00 0.1251764524E+01 S 1 - 1 0.1136300 1.0000000 +1 0.1136303120E+00 0.1000000000E+01 +P 3 +1 0.2377782880E+03 0.1496797750E+00 +2 0.5425662270E+02 0.5623222652E+00 +3 0.1632802910E+02 0.4593234971E+00 +P 3 +1 0.1710185320E+02 0.2568559179E-01 +2 0.5805144110E+01 0.4833968069E+00 +3 0.1902084190E+01 0.5887853959E+00 +P 2 +1 0.1675403610E+01 0.2528246599E-01 +2 0.3416557060E+00 0.9874328358E+00 P 1 - 1 0.1136300 1.0000000 +1 0.1136303120E+00 0.1000000000E+01 D 3 - 1 27.4372090 0.1544950 - 2 7.0840440 0.5114320 - 3 1.8558230 0.5821940 +1 0.2743720900E+02 0.1544952053E+00 +2 0.7084044000E+01 0.5114318176E+00 +3 0.1855822600E+01 0.5821935201E+00 SELENIUM S 3 - 1 5751.3215000 0.0624930 - 2 870.2572100 0.3723680 - 3 190.7294900 0.6855800 +1 0.5751321500E+04 0.6249340240E-01 +2 0.8702572100E+03 0.3723683143E+00 +3 0.1907294900E+03 0.6855799263E+00 S 3 - 1 255.0164000 -0.1119080 - 2 55.5765400 0.0909990 - 3 17.3566100 0.9636680 -P 3 - 1 255.0164000 0.1461490 - 2 55.5765400 0.5813710 - 3 17.3566100 0.4374600 +1 0.2550163960E+03 -0.1119076329E+00 +2 0.5557653980E+02 0.9099935806E-01 +3 0.1735661220E+02 0.9636681735E+00 S 3 - 1 18.4456800 -0.2917930 - 2 6.3287590 0.2846210 - 3 2.0967580 0.8973050 -P 3 - 1 18.4456800 0.0244210 - 2 6.3287590 0.4833650 - 3 2.0967580 0.5879040 +1 0.1844567560E+02 -0.2917925089E+00 +2 0.6328758670E+01 0.2846211839E+00 +3 0.2096757630E+01 0.8973051926E+00 S 2 - 1 1.8726330 -0.5677640 - 2 0.4174740 1.2941270 -P 2 - 1 1.8726330 0.0282550 - 2 0.4174740 0.9849060 +1 0.1872633330E+01 -0.5677638749E+00 +2 0.4174736440E+00 0.1294126620E+01 S 1 - 1 0.1370910 1.0000000 +1 0.1370906930E+00 0.1000000000E+01 +P 3 +1 0.2550163960E+03 0.1461488110E+00 +2 0.5557653980E+02 0.5813713921E+00 +3 0.1735661220E+02 0.4374597450E+00 +P 3 +1 0.1844567560E+02 0.2442140969E-01 +2 0.6328758670E+01 0.4833648278E+00 +3 0.2096757630E+01 0.5879038048E+00 +P 2 +1 0.1872633330E+01 0.2825548500E-01 +2 0.4174736440E+00 0.9849059642E+00 P 1 - 1 0.1370910 1.0000000 +1 0.1370906930E+00 0.1000000000E+01 D 3 - 1 30.6274640 0.1519860 - 2 7.9712760 0.5116400 - 3 2.1348100 0.5786940 +1 0.3062746400E+02 0.1519857962E+00 +2 0.7971276400E+01 0.5116402873E+00 +3 0.2134809700E+01 0.5786935856E+00 BROMINE S 3 - 1 6103.2899000 0.0624180 - 2 923.6974300 0.3720410 - 3 202.5203100 0.6858730 +1 0.6103289900E+04 0.6241750453E-01 +2 0.9236974300E+03 0.3720414270E+00 +3 0.2025203100E+03 0.6858728498E+00 S 3 - 1 270.6015000 -0.1121490 - 2 58.2535700 0.0931450 - 3 18.4693300 0.9616790 -P 3 - 1 270.6015000 0.1477510 - 2 58.2535700 0.6010560 - 3 18.4693300 0.4128700 +1 0.2706015060E+03 -0.1121486999E+00 +2 0.5825357430E+02 0.9314450925E-01 +3 0.1846932670E+02 0.9616793735E+00 S 3 - 1 19.7614200 -0.2938700 - 2 6.8217520 0.2802660 - 3 2.2916290 0.9020360 -P 3 - 1 19.7614200 0.0250070 - 2 6.8217520 0.4866100 - 3 2.2916290 0.5824230 +1 0.1976142580E+02 -0.2938703890E+00 +2 0.6821751780E+01 0.2802663020E+00 +3 0.2291628830E+01 0.9020357111E+00 S 2 - 1 2.1312060 -0.6518030 - 2 0.4993540 1.3360120 -P 2 - 1 2.1312060 0.0287080 - 2 0.4993540 0.9840700 +1 0.2131205580E+01 -0.6518030629E+00 +2 0.4993537140E+00 0.1336012176E+01 S 1 - 1 0.1647640 1.0000000 +1 0.1647636630E+00 0.1000000000E+01 +P 3 +1 0.2706015060E+03 0.1477513840E+00 +2 0.5825357430E+02 0.6010556940E+00 +3 0.1846932670E+02 0.4128703850E+00 +P 3 +1 0.1976142580E+02 0.2500708519E-01 +2 0.6821751780E+01 0.4866098019E+00 +3 0.2291628830E+01 0.5824233508E+00 +P 2 +1 0.2131205580E+01 0.2870833401E-01 +2 0.4993537140E+00 0.9840695395E+00 P 1 - 1 0.1647640 1.0000000 +1 0.1647636630E+00 0.1000000000E+01 D 3 - 1 33.9650970 0.1496670 - 2 8.9008310 0.5117480 - 3 2.4284360 0.5759150 +1 0.3396509700E+02 0.1496665998E+00 +2 0.8900831200E+01 0.5117474993E+00 +3 0.2428436000E+01 0.5759147992E+00 KRYPTON S 3 - 1 6446.6307000 0.0625400 - 2 976.8757000 0.3721070 - 3 214.4795500 0.6856110 +1 0.6446630700E+04 0.6253980013E-01 +2 0.9768757000E+03 0.3721075008E+00 +3 0.2144795500E+03 0.6856107014E+00 S 3 - 1 287.6446000 -0.1120610 - 2 62.6200900 0.0901390 - 3 19.6917400 0.9643300 -P 3 - 1 287.6446000 0.1475280 - 2 62.6200900 0.5868920 - 3 19.6917400 0.4295070 +1 0.2876446250E+03 -0.1120607140E+00 +2 0.6262008730E+02 0.9013913269E-01 +3 0.1969174380E+02 0.9643301108E+00 S 3 - 1 21.1232100 -0.2958170 - 2 7.3032860 0.2792170 - 3 2.4888500 0.9037300 -P 3 - 1 21.1232100 0.0260700 - 2 7.3032860 0.4922500 - 3 2.4888500 0.5742740 +1 0.2112321280E+02 -0.2958173240E+00 +2 0.7303285520E+01 0.2792166830E+00 +3 0.2488849890E+01 0.9037303051E+00 S 2 - 1 2.3613740 -0.7202450 - 2 0.5860160 1.3768460 -P 2 - 1 2.3613740 0.0287750 - 2 0.5860160 0.9833390 +1 0.2361373760E+01 -0.7202454254E+00 +2 0.5860160490E+00 0.1376846015E+01 S 1 - 1 0.1944470 1.0000000 +1 0.1944473480E+00 0.1000000000E+01 +P 3 +1 0.2876446250E+03 0.1475279021E+00 +2 0.6262008730E+02 0.5868918503E+00 +3 0.1969174380E+02 0.4295067732E+00 +P 3 +1 0.2112321280E+02 0.2606954870E-01 +2 0.7303285520E+01 0.4922497550E+00 +3 0.2488849890E+01 0.5742737490E+00 +P 2 +1 0.2361373760E+01 0.2877517760E-01 +2 0.5860160490E+00 0.9833390701E+00 P 1 - 1 0.1944470 1.0000000 +1 0.1944473480E+00 0.1000000000E+01 D 3 - 1 37.3681030 0.1479470 - 2 9.8543130 0.5121720 - 3 2.7327950 0.5729500 +1 0.3736810300E+02 0.1479466054E+00 +2 0.9854313100E+01 0.5121719185E+00 +3 0.2732795500E+01 0.5729498207E+00 RUBIDIUM S 3 - 1 6816.7225000 0.0624960 - 2 1033.0007000 0.3719500 - 3 226.9086100 0.6857290 +1 0.6816722500E+04 0.6249620050E-01 +2 0.1033000700E+04 0.3719500029E+00 +3 0.2269086100E+03 0.6857293054E+00 S 3 - 1 304.1283000 -0.1123300 - 2 66.2605800 0.0907510 - 3 20.9194500 0.9639410 -P 3 - 1 304.1283000 0.1484410 - 2 66.2605800 0.5891250 - 3 20.9194500 0.4258250 +1 0.3041283190E+03 -0.1123296170E+00 +2 0.6626058030E+02 0.9075080238E-01 +3 0.2091944730E+02 0.9639409908E+00 S 3 - 1 22.4653300 -0.3004850 - 2 7.8774680 0.2783570 - 3 2.7052710 0.9076100 -P 3 - 1 22.4653300 0.0244540 - 2 7.8774680 0.4944540 - 3 2.7052710 0.5718570 +1 0.2246532550E+02 -0.3004849970E+00 +2 0.7877468360E+01 0.2783565750E+00 +3 0.2705271250E+01 0.9076098970E+00 S 3 - 1 2.6921160 -0.3311620 - 2 0.7230560 0.5096990 - 3 0.2598380 0.6982460 -P 3 - 1 2.6921160 0.0119010 - 2 0.7230560 0.4951730 - 3 0.2598380 0.5737240 +1 0.2692115730E+01 -0.3311623420E+00 +2 0.7230562880E+00 0.5096991340E+00 +3 0.2598382590E+00 0.6982461430E+00 S 2 - 1 0.1897140 -0.2711930 - 2 0.0339970 1.1415500 -P 2 - 1 0.1897140 0.0003080 - 2 0.0339970 0.9998650 +1 0.1897140210E+00 -0.2711927264E+00 +2 0.3399725700E-01 0.1141549502E+01 S 1 - 1 0.0147120 1.0000000 +1 0.1471231270E-01 0.1000000000E+01 +P 3 +1 0.3041283190E+03 0.1484408888E+00 +2 0.6626058030E+02 0.5891247423E+00 +3 0.2091944730E+02 0.4258251255E+00 +P 3 +1 0.2246532550E+02 0.2445409561E-01 +2 0.7877468360E+01 0.4944538491E+00 +3 0.2705271250E+01 0.5718567161E+00 +P 3 +1 0.2692115730E+01 0.1190050559E-01 +2 0.7230562880E+00 0.4951731447E+00 +3 0.2598382590E+00 0.5737244147E+00 +P 2 +1 0.1897140210E+00 0.3081009049E-03 +2 0.3399725700E-01 0.9998653826E+00 P 1 - 1 0.0147120 1.0000000 +1 0.1471231270E-01 0.1000000000E+01 D 3 - 1 40.8660310 0.1466040 - 2 10.8408850 0.5127250 - 3 3.0508340 0.5699800 +1 0.4086603100E+02 0.1466037007E+00 +2 0.1084088500E+02 0.5127252025E+00 +3 0.3050834100E+01 0.5699804027E+00 STRONTIUM S 3 - 1 7215.4735000 0.0622820 - 2 1092.8519000 0.3713100 - 3 239.9818200 0.6864440 +1 0.7215473500E+04 0.6228180400E-01 +2 0.1092851900E+04 0.3713101238E+00 +3 0.2399818200E+03 0.6864439441E+00 S 3 - 1 322.1246000 -0.1122350 - 2 70.0904600 0.0895440 - 3 22.1764100 0.9648130 -P 3 - 1 322.1246000 0.1488370 - 2 70.0904600 0.5919470 - 3 22.1764100 0.4221710 +1 0.3221245830E+03 -0.1122353181E+00 +2 0.7009045940E+02 0.8954359874E-01 +3 0.2217640630E+02 0.9648134634E+00 S 3 - 1 23.9276300 -0.3024720 - 2 8.4751140 0.2700840 - 3 2.9429340 0.9159200 -P 3 - 1 23.9276300 0.0248370 - 2 8.4751140 0.4934780 - 3 2.9429340 0.5709830 +1 0.2392763060E+02 -0.3024718119E+00 +2 0.8475113790E+01 0.2700840889E+00 +3 0.2942934140E+01 0.9159199867E+00 S 3 - 1 2.9409660 -0.3519850 - 2 0.8523560 0.4972550 - 3 0.3215370 0.7238600 -P 3 - 1 2.9409660 0.0097230 - 2 0.8523560 0.4983220 - 3 0.3215370 0.5650560 +1 0.2940966360E+01 -0.3519845979E+00 +2 0.8523558630E+00 0.4972545548E+00 +3 0.3215374960E+00 0.7238597817E+00 S 2 - 1 0.3480420 -0.2851470 - 2 0.0481770 1.1209390 -P 2 - 1 0.3480420 0.0003080 - 2 0.0481770 0.9998930 +1 0.3480419380E+00 -0.2851468337E+00 +2 0.4817714650E-01 0.1120939249E+01 S 1 - 1 0.0218030 1.0000000 +1 0.2180335040E-01 0.1000000000E+01 +P 3 +1 0.3221245830E+03 0.1488368389E+00 +2 0.7009045940E+02 0.5919465646E+00 +3 0.2217640630E+02 0.4221715147E+00 +P 3 +1 0.2392763060E+02 0.2483697501E-01 +2 0.8475113790E+01 0.4934775082E+00 +3 0.2942934140E+01 0.5709829252E+00 +P 3 +1 0.2940966360E+01 0.9723335540E-02 +2 0.8523558630E+00 0.4983219640E+00 +3 0.3215374960E+00 0.5650561210E+00 +P 2 +1 0.3480419380E+00 0.3081096440E-03 +2 0.4817714650E-01 0.9998935359E+00 P 1 - 1 0.0218030 1.0000000 +1 0.2180335040E-01 0.1000000000E+01 D 3 - 1 44.5661150 0.1451270 - 2 11.8814890 0.5130680 - 3 3.3875580 0.5676640 +1 0.4456611500E+02 0.1451270982E+00 +2 0.1188148900E+02 0.5130676936E+00 +3 0.3387557900E+01 0.5676639929E+00 YTTRIUM S 3 - 1 7646.4210000 0.0618910 - 2 1156.8630000 0.3702070 - 3 253.7152000 0.6877560 +1 0.7646421000E+04 0.6189049853E-01 +2 0.1156862600E+04 0.3702067912E+00 +3 0.2537151800E+03 0.6877559836E+00 S 3 - 1 341.8540000 -0.1119000 - 2 74.2098600 0.0868050 - 3 23.5135200 0.9667850 -P 3 - 1 341.8540000 0.1485720 - 2 74.2098600 0.5943070 - 3 23.5135200 0.4196040 +1 0.3418539800E+03 -0.1119000560E+00 +2 0.7420986040E+02 0.8680523582E-01 +3 0.2351352040E+02 0.9667846673E+00 S 3 - 1 18.8626000 -1.4778730 - 2 16.4540500 1.3472590 - 3 3.4845000 1.0062310 -P 3 - 1 18.8626000 -0.7041410 - 2 16.4540500 1.0578620 - 3 3.4845000 0.7393820 +1 0.1886260390E+02 -0.1477873303E+01 +2 0.1645405200E+02 0.1347258752E+01 +3 0.3484499530E+01 0.1006230782E+01 S 3 - 1 3.2217330 -0.3699580 - 2 1.0507050 0.4308640 - 3 0.3925920 0.8020870 -P 3 - 1 3.2217330 0.0024940 - 2 1.0507050 0.4537620 - 3 0.3925920 0.6130680 +1 0.3221732720E+01 -0.3699579711E+00 +2 0.1050704660E+01 0.4308638621E+00 +3 0.3925922690E+00 0.8020873682E+00 S 2 - 1 0.4327640 -0.3464580 - 2 0.0570120 1.1327770 -P 2 - 1 0.4327640 -0.0013370 - 2 0.0570120 1.0004400 +1 0.4327637070E+00 -0.3464582050E+00 +2 0.5701219000E-01 0.1132776617E+01 S 1 - 1 0.0237540 1.0000000 +1 0.2375370010E-01 0.1000000000E+01 +P 3 +1 0.3418539800E+03 0.1485716599E+00 +2 0.7420986040E+02 0.5943066506E+00 +3 0.2351352040E+02 0.4196039557E+00 +P 3 +1 0.1886260390E+02 -0.7041406643E+00 +2 0.1645405200E+02 0.1057861620E+01 +3 0.3484499530E+01 0.7393821373E+00 +P 3 +1 0.3221732720E+01 0.2494434829E-02 +2 0.1050704660E+01 0.4537622898E+00 +3 0.3925922690E+00 0.6130678517E+00 +P 2 +1 0.4327637070E+00 -0.1336559069E-02 +2 0.5701219000E-01 0.1000439599E+01 P 1 - 1 0.0237540 1.0000000 +1 0.2375370010E-01 0.1000000000E+01 D 3 - 1 50.3537500 0.1367960 - 2 13.5307800 0.5019060 - 3 3.9449960 0.5788600 +1 0.5035375300E+02 0.1367955945E+00 +2 0.1353078000E+02 0.5019061798E+00 +3 0.3944996000E+01 0.5788597767E+00 D 2 - 1 1.5301370 0.3384030 - 2 0.6300670 0.7293290 +1 0.1530137400E+01 0.3384032639E+00 +2 0.6300673400E+00 0.7293289459E+00 D 1 - 1 0.2165880 1.0000000 +1 0.2165884300E+00 1.0000000 ZIRCONIUM S 3 - 1 8084.5920000 0.0615780 - 2 1221.6680000 0.3693990 - 3 267.6917000 0.6887280 +1 0.8084591900E+04 0.6157760047E-01 +2 0.1221667800E+04 0.3693989028E+00 +3 0.2676917300E+03 0.6887280052E+00 S 3 - 1 361.0212000 -0.1119070 - 2 78.3049500 0.0858400 - 3 24.8452300 0.9675130 -P 3 - 1 361.0212000 0.1487620 - 2 78.3049500 0.5965690 - 3 24.8452300 0.4167850 +1 0.3610211930E+03 -0.1119067180E+00 +2 0.7830494800E+02 0.8583992663E-01 +3 0.2484522920E+02 0.9675130223E+00 S 3 - 1 20.0062800 -1.5443490 - 2 17.5741500 1.4095960 - 3 3.7429850 1.0093490 -P 3 - 1 20.0062800 -0.7568480 - 2 17.5741500 1.1120900 - 3 3.7429850 0.7368020 +1 0.2000627700E+02 -0.1544348624E+01 +2 0.1757414640E+02 0.1409596044E+01 +3 0.3742985070E+01 0.1009349253E+01 S 3 - 1 3.5547880 -0.3793870 - 2 1.1789920 0.4232850 - 3 0.4446970 0.8140680 -P 3 - 1 3.5547880 0.0025990 - 2 1.1789920 0.4599760 - 3 0.4446970 0.6058490 +1 0.3554788440E+01 -0.3793873088E+00 +2 0.1178992360E+01 0.4232847258E+00 +3 0.4446965590E+00 0.8140675616E+00 S 2 - 1 0.5050490 -0.3295120 - 2 0.0621160 1.1207090 -P 2 - 1 0.5050490 -0.0012490 - 2 0.0621160 1.0003840 +1 0.5050488190E+00 -0.3295117829E+00 +2 0.6211612260E-01 0.1120709453E+01 S 1 - 1 0.0255800 1.0000000 +1 0.2557955310E-01 0.1000000000E+01 +P 3 +1 0.3610211930E+03 0.1487616111E+00 +2 0.7830494800E+02 0.5965690004E+00 +3 0.2484522920E+02 0.4167848772E+00 +P 3 +1 0.2000627700E+02 -0.7568479798E+00 +2 0.1757414640E+02 0.1112090061E+01 +3 0.3742985070E+01 0.7368023798E+00 +P 3 +1 0.3554788440E+01 0.2599454819E-02 +2 0.1178992360E+01 0.4599758038E+00 +3 0.4446965590E+00 0.6058485068E+00 +P 2 +1 0.5050488190E+00 -0.1248930019E-02 +2 0.6211612260E-01 0.1000384339E+01 P 1 - 1 0.0255800 1.0000000 +1 0.2557955310E-01 0.1000000000E+01 D 3 - 1 54.7232300 0.1348240 - 2 14.7741600 0.5005540 - 3 4.3589610 0.5787820 +1 0.5472323200E+02 0.1348239976E+00 +2 0.1477416400E+02 0.5005543911E+00 +3 0.4358961200E+01 0.5787822897E+00 D 2 - 1 1.8628420 0.2850320 - 2 0.6433130 0.7972070 +1 0.1862842400E+01 0.2850320290E+00 +2 0.6433135400E+00 0.7972073721E+00 D 1 - 1 0.1993950 1.0000000 +1 0.1993953800E+00 1.0000000 NIOBIUM S 3 - 1 8466.5170000 0.0618040 - 2 1281.2610000 0.3698050 - 3 281.2311000 0.6880790 +1 0.8466517300E+04 0.6180380361E-01 +2 0.1281261100E+04 0.3698049216E+00 +3 0.2812310800E+03 0.6880795402E+00 S 3 - 1 379.4729000 -0.1121060 - 2 82.3358900 0.0865030 - 3 26.2224800 0.9670570 -P 3 - 1 379.4729000 0.1496670 - 2 82.3358900 0.5987180 - 3 26.2224800 0.4132380 +1 0.3794728780E+03 -0.1121062840E+00 +2 0.8233588790E+02 0.8650278521E-01 +3 0.2622247550E+02 0.9670573781E+00 S 3 - 1 21.1629400 -1.5551310 - 2 18.5897800 1.4179390 - 3 4.0099810 1.0106200 -P 3 - 1 21.1629400 -0.7554620 - 2 18.5897800 1.1139660 - 3 4.0099810 0.7327670 +1 0.2116294500E+02 -0.1555130539E+01 +2 0.1858978260E+02 0.1417938759E+01 +3 0.4009981040E+01 0.1010619909E+01 S 3 - 1 3.8363750 -0.3891040 - 2 1.3033250 0.4349700 - 3 0.4934310 0.8115900 -P 3 - 1 3.8363750 0.0032900 - 2 1.3033250 0.4716450 - 3 0.4934310 0.5936990 +1 0.3836375100E+01 -0.3891037463E+00 +2 0.1303325200E+01 0.4349695854E+00 +3 0.4934306400E+00 0.8115898937E+00 S 2 - 1 0.5723730 -0.3156090 - 2 0.0682030 1.1140470 -P 2 - 1 0.5723730 -0.0011330 - 2 0.0682030 1.0003380 +1 0.5723734170E+00 -0.3156093568E+00 +2 0.6820320050E-01 0.1114047019E+01 S 1 - 1 0.0271570 1.0000000 +1 0.2715715000E-01 0.1000000000E+01 +P 3 +1 0.3794728780E+03 0.1496673749E+00 +2 0.8233588790E+02 0.5987182126E+00 +3 0.2622247550E+02 0.4132381987E+00 +P 3 +1 0.2116294500E+02 -0.7554622431E+00 +2 0.1858978260E+02 0.1113966263E+01 +3 0.4009981040E+01 0.7327671540E+00 +P 3 +1 0.3836375100E+01 0.3290346942E-02 +2 0.1303325200E+01 0.4716450753E+00 +3 0.4934306400E+00 0.5936990064E+00 +P 2 +1 0.5723734170E+00 -0.1133017876E-02 +2 0.6820320050E-01 0.1000338056E+01 P 1 - 1 0.0271570 1.0000000 +1 0.2715715000E-01 0.1000000000E+01 D 3 - 1 59.0121900 0.1337100 - 2 16.0127900 0.5000390 - 3 4.7771850 0.5775380 +1 0.5901218700E+02 0.1337104078E+00 +2 0.1601279000E+02 0.5000390291E+00 +3 0.4777184600E+01 0.5775384336E+00 D 2 - 1 1.9704430 0.3106810 - 2 0.6619350 0.7800690 +1 0.1970443400E+01 0.3106808999E+00 +2 0.6619346900E+00 0.7800691408E+00 D 1 - 1 0.2059970 1.0000000 +1 0.2059971900E+00 1.0000000 MOLYBDENUM S 3 - 1 8899.4910000 0.0617060 - 2 1346.7640000 0.3694540 - 3 295.6352000 0.6884340 +1 0.8899491100E+04 0.6170640004E-01 +2 0.1346763700E+04 0.3694536002E+00 +3 0.2956351900E+03 0.6884343004E+00 S 3 - 1 399.3139000 -0.1121440 - 2 86.5935600 0.0860110 - 3 27.6390400 0.9674330 -P 3 - 1 399.3139000 0.1500660 - 2 86.5935600 0.6007690 - 3 27.6390400 0.4103860 +1 0.3993138770E+03 -0.1121440250E+00 +2 0.8659355800E+02 0.8601148352E-01 +3 0.2763903930E+02 0.9674334852E+00 S 3 - 1 22.5029200 -1.4223060 - 2 19.4917100 1.2841850 - 3 4.2781800 1.0108660 -P 3 - 1 22.5029200 -0.6680660 - 2 19.4917100 1.0303460 - 3 4.2781800 0.7283480 +1 0.2250291540E+02 -0.1422306435E+01 +2 0.1949170890E+02 0.1284184615E+01 +3 0.4278180270E+01 0.1010866226E+01 S 3 - 1 4.1630210 -0.3964230 - 2 1.4353050 0.4370790 - 3 0.5437820 0.8148460 -P 3 - 1 4.1630210 0.0029630 - 2 1.4353050 0.4791470 - 3 0.5437820 0.5864870 +1 0.4163020710E+01 -0.3964232509E+00 +2 0.1435305440E+01 0.4370791899E+00 +3 0.5437821140E+00 0.8148461598E+00 S 2 - 1 0.6318010 -0.3033620 - 2 0.0732580 1.1084130 -P 2 - 1 0.6318010 -0.0010790 - 2 0.0732580 1.0003130 +1 0.6318014250E+00 -0.3033617372E+00 +2 0.7325791380E-01 0.1108413491E+01 S 1 - 1 0.0280250 1.0000000 +1 0.2802514570E-01 0.1000000000E+01 +P 3 +1 0.3993138770E+03 0.1500665160E+00 +2 0.8659355800E+02 0.6007695369E+00 +3 0.2763903930E+02 0.4103864710E+00 +P 3 +1 0.2250291540E+02 -0.6680660696E+00 +2 0.1949170890E+02 0.1030345622E+01 +3 0.4278180270E+01 0.7283479918E+00 +P 3 +1 0.4163020710E+01 0.2962629458E-02 +2 0.1435305440E+01 0.4791471367E+00 +3 0.5437821140E+00 0.5864869047E+00 +P 2 +1 0.6318014250E+00 -0.1079133201E-02 +2 0.7325791380E-01 0.1000313431E+01 P 1 - 1 0.0280250 1.0000000 +1 0.2802514570E-01 0.1000000000E+01 D 3 - 1 63.7804500 0.1317390 - 2 17.3735800 0.4985320 - 3 5.2307840 0.5781780 +1 0.6378044700E+02 0.1317387929E+00 +2 0.1737357600E+02 0.4985315731E+00 +3 0.5230783900E+01 0.5781774688E+00 D 2 - 1 2.2709370 0.3112640 - 2 0.7546530 0.7810340 +1 0.2270936700E+01 0.3112644110E+00 +2 0.7546529900E+00 0.7810341741E+00 D 1 - 1 0.2351420 1.0000000 +1 0.2351422000E+00 1.0000000 TECHNETIUM S 3 - 1 9329.4820000 0.0617120 - 2 1412.5060000 0.3693370 - 3 310.2643000 0.6884720 +1 0.9329481900E+04 0.6171189806E-01 +2 0.1412505700E+04 0.3693369884E+00 +3 0.3102643400E+03 0.6884723783E+00 S 3 - 1 418.8175000 -0.1124030 - 2 91.2507800 0.0853180 - 3 29.1121200 0.9681770 -P 3 - 1 418.8175000 0.1500720 - 2 91.2507800 0.6000570 - 3 29.1121200 0.4109860 +1 0.4188175390E+03 -0.1124024540E+00 +2 0.9125078120E+02 0.8531816312E-01 +3 0.2911211720E+02 0.9681773902E+00 S 3 - 1 25.9106400 -1.3804460 - 2 23.2677000 1.1979000 - 3 4.7070830 1.0526490 -P 3 - 1 25.9106400 -1.6552710 - 2 23.2677000 1.9860200 - 3 4.7070830 0.7290340 +1 0.2591064190E+02 -0.1380446280E+01 +2 0.2326769750E+02 0.1197899670E+01 +3 0.4707083150E+01 0.1052649060E+01 S 3 - 1 4.4411380 -0.4041140 - 2 1.5956390 0.4398380 - 3 0.5955600 0.8219360 -P 3 - 1 4.4411380 0.0122910 - 2 1.5956390 0.4632070 - 3 0.5955600 0.5983830 +1 0.4441137880E+01 -0.4041144308E+00 +2 0.1595639370E+01 0.4398378538E+00 +3 0.5955597810E+00 0.8219360036E+00 S 2 - 1 0.6738810 -0.2700030 - 2 0.0772410 1.0991500 -P 2 - 1 0.6738810 -0.0009200 - 2 0.0772410 1.0002640 +1 0.6738811570E+00 -0.2700027944E+00 +2 0.7724070220E-01 0.1099150208E+01 S 1 - 1 0.0286960 1.0000000 +1 0.2869556450E-01 0.1000000000E+01 +P 3 +1 0.4188175390E+03 0.1500718580E+00 +2 0.9125078120E+02 0.6000567119E+00 +3 0.2911211720E+02 0.4109855669E+00 +P 3 +1 0.2591064190E+02 -0.1655271309E+01 +2 0.2326769750E+02 0.1986020459E+01 +3 0.4707083150E+01 0.7290338916E+00 +P 3 +1 0.4441137880E+01 0.1229062020E-01 +2 0.1595639370E+01 0.4632067049E+00 +3 0.5955597810E+00 0.5983825809E+00 +P 2 +1 0.6738811570E+00 -0.9197675761E-03 +2 0.7724070220E-01 0.1000264166E+01 P 1 - 1 0.0286960 1.0000000 +1 0.2869556450E-01 0.1000000000E+01 D 3 - 1 68.7837500 0.1296930 - 2 18.8038900 0.4966190 - 3 5.7052280 0.5795470 +1 0.6878374900E+02 0.1296930121E+00 +2 0.1880389500E+02 0.4966191463E+00 +3 0.5705228000E+01 0.5795466541E+00 D 2 - 1 2.5991640 0.3092190 - 2 0.8622760 0.7829060 +1 0.2599163900E+01 0.3092194710E+00 +2 0.8622757400E+00 0.7829056330E+00 D 1 - 1 0.2706070 1.0000000 +1 0.2706072700E+00 1.0000000 RUTHENIUM S 3 - 1 9786.1610000 0.0616050 - 2 1481.4770000 0.3689820 - 3 325.4122000 0.6888450 +1 0.9786161500E+04 0.6160520028E-01 +2 0.1481476800E+04 0.3689816016E+00 +3 0.3254122300E+03 0.6888451031E+00 S 3 - 1 439.8665000 -0.1123910 - 2 95.7627300 0.0846940 - 3 30.6056600 0.9686380 -P 3 - 1 439.8665000 0.1503790 - 2 95.7627300 0.6019290 - 3 30.6056600 0.4084640 +1 0.4398665150E+03 -0.1123912090E+00 +2 0.9576273480E+02 0.8469449409E-01 +3 0.3060565860E+02 0.9686379149E+00 S 3 - 1 27.2773700 -1.3955530 - 2 24.5108200 1.2108520 - 3 5.0089460 1.0540450 -P 3 - 1 27.2773700 -1.6686180 - 2 24.5108200 2.0027900 - 3 5.0089460 0.7251440 +1 0.2727737250E+02 -0.1395552988E+01 +2 0.2451081690E+02 0.1210851848E+01 +3 0.5008945520E+01 0.1054045099E+01 S 3 - 1 4.7658120 -0.4103630 - 2 1.7345310 0.4480030 - 3 0.6466360 0.8198080 -P 3 - 1 4.7658120 0.0112740 - 2 1.7345310 0.4727030 - 3 0.6466360 0.5898430 +1 0.4765811660E+01 -0.4103626531E+00 +2 0.1734531270E+01 0.4480025071E+00 +3 0.6466354760E+00 0.8198082862E+00 S 2 - 1 0.7406620 -0.2639660 - 2 0.0821710 1.0948570 -P 2 - 1 0.7406620 -0.0007620 - 2 0.0821710 1.0002120 +1 0.7406620240E+00 -0.2639655063E+00 +2 0.8217095980E-01 0.1094857035E+01 S 1 - 1 0.0300970 1.0000000 +1 0.3009659400E-01 0.1000000000E+01 +P 3 +1 0.4398665150E+03 0.1503790650E+00 +2 0.9576273480E+02 0.6019294290E+00 +3 0.3060565860E+02 0.4084639320E+00 +P 3 +1 0.2727737250E+02 -0.1668617781E+01 +2 0.2451081690E+02 0.2002798882E+01 +3 0.5008945520E+01 0.7251435116E+00 +P 3 +1 0.4765811660E+01 0.1127417340E-01 +2 0.1734531270E+01 0.4727032429E+00 +3 0.6466354760E+00 0.5898430219E+00 +P 2 +1 0.7406620240E+00 -0.7620441046E-03 +2 0.8217095980E-01 0.1000211909E+01 P 1 - 1 0.0300970 1.0000000 +1 0.3009659400E-01 0.1000000000E+01 D 3 - 1 73.9833000 0.1277600 - 2 20.2814900 0.4951470 - 3 6.1942980 0.5806550 +1 0.7398329900E+02 0.1277597962E+00 +2 0.2028148900E+02 0.4951473852E+00 +3 0.6194298100E+01 0.5806551827E+00 D 2 - 1 2.8891080 0.3159940 - 2 0.9539610 0.7780660 +1 0.2889107600E+01 0.3159938031E+00 +2 0.9539609900E+00 0.7780655611E+00 D 1 - 1 0.2958810 1.0000000 +1 0.2958807000E+00 1.0000000 RHODIUM S 3 - 1 10217.7100000 0.0617320 - 2 1548.4120000 0.3691530 - 3 340.4990000 0.6885140 +1 0.1021771400E+05 0.6173240004E-01 +2 0.1548411600E+04 0.3691533002E+00 +3 0.3404990300E+03 0.6885138004E+00 S 3 - 1 460.7593000 -0.1124460 - 2 100.3289000 0.0843810 - 3 32.1397100 0.9689020 -P 3 - 1 460.7593000 0.1508580 - 2 100.3289000 0.6035140 - 3 32.1397100 0.4060250 +1 0.4607592610E+03 -0.1124461021E+00 +2 0.1003289400E+03 0.8438112985E-01 +3 0.3213971350E+02 0.9689016196E+00 S 3 - 1 28.7932900 -1.4040910 - 2 25.9176800 1.2161690 - 3 5.3206400 1.0565550 -P 3 - 1 28.7932900 -1.7122180 - 2 25.9176800 2.0476030 - 3 5.3206400 0.7229830 +1 0.2879328560E+02 -0.1404090896E+01 +2 0.2591768470E+02 0.1216168826E+01 +3 0.5320640440E+01 0.1056555307E+01 S 3 - 1 5.1097480 -0.4126470 - 2 1.8754140 0.4518850 - 3 0.6995580 0.8188990 -P 3 - 1 5.1097480 0.0093740 - 2 1.8754140 0.4815540 - 3 0.6995580 0.5822310 +1 0.5109748290E+01 -0.4126468676E+00 +2 0.1875414330E+01 0.4518853325E+00 +3 0.6995577880E+00 0.8188988952E+00 S 2 - 1 0.8005710 -0.2553480 - 2 0.0873210 1.0913080 -P 2 - 1 0.8005710 -0.0007760 - 2 0.0873210 1.0002120 +1 0.8005710940E+00 -0.2553480035E+00 +2 0.8732134050E-01 0.1091308112E+01 S 1 - 1 0.0314070 1.0000000 +1 0.3140693350E-01 0.1000000000E+01 +P 3 +1 0.4607592610E+03 0.1508582420E+00 +2 0.1003289400E+03 0.6035138860E+00 +3 0.3213971350E+02 0.4060249090E+00 +P 3 +1 0.2879328560E+02 -0.1712218278E+01 +2 0.2591768470E+02 0.2047603377E+01 +3 0.5320640440E+01 0.7229831249E+00 +P 3 +1 0.5109748290E+01 0.9374063923E-02 +2 0.1875414330E+01 0.4815543736E+00 +3 0.6995577880E+00 0.5822312356E+00 +P 2 +1 0.8005710940E+00 -0.7759711433E-03 +2 0.8732134050E-01 0.1000212129E+01 P 1 - 1 0.0314070 1.0000000 +1 0.3140693350E-01 0.1000000000E+01 D 3 - 1 79.2559700 0.1261900 - 2 21.7894500 0.4939540 - 3 6.6975180 0.5813300 +1 0.7925597300E+02 0.1261896071E+00 +2 0.2178945400E+02 0.4939541278E+00 +3 0.6697518100E+01 0.5813296328E+00 D 2 - 1 3.1909080 0.3210400 - 2 1.0545750 0.7738520 +1 0.3190908300E+01 0.3210399278E+00 +2 0.1054575200E+01 0.7738518424E+00 D 1 - 1 0.3260790 1.0000000 +1 0.3260790600E+00 1.0000000 PALLADIUM S 3 - 1 10728.7400000 0.0614290 - 2 1624.0740000 0.3683280 - 3 356.7937000 0.6895030 +1 0.1072874000E+05 0.6142950043E-01 +2 0.1624073900E+04 0.3683282026E+00 +3 0.3567937500E+03 0.6895025048E+00 S 3 - 1 482.4783000 -0.1126790 - 2 105.0590000 0.0846120 - 3 33.6814500 0.9687870 -P 3 - 1 482.4783000 0.1510790 - 2 105.0590000 0.6050920 - 3 33.6814500 0.4039800 +1 0.4824782940E+03 -0.1126789240E+00 +2 0.1050589550E+03 0.8461196572E-01 +3 0.3368145340E+02 0.9687867882E+00 S 3 - 1 30.1865400 -1.4185470 - 2 27.1664200 1.2294440 - 3 5.6359340 1.0570830 -P 3 - 1 30.1865400 -1.7098170 - 2 27.1664200 2.0493080 - 3 5.6359340 0.7186300 +1 0.3018654250E+02 -0.1418546866E+01 +2 0.2716641580E+02 0.1229443675E+01 +3 0.5635933900E+01 0.1057082555E+01 S 3 - 1 5.4753740 -0.4172610 - 2 1.9976040 0.4705880 - 3 0.7439300 0.8046360 -P 3 - 1 5.4753740 0.0115840 - 2 1.9976040 0.4974550 - 3 0.7439300 0.5655270 +1 0.5475373890E+01 -0.4172610321E+00 +2 0.1997604330E+01 0.4705878121E+00 +3 0.7439301560E+00 0.8046363112E+00 S 2 - 1 0.8901630 -0.2784320 - 2 0.0928210 1.0930280 -P 2 - 1 0.8901630 -0.0012720 - 2 0.0928210 1.0003320 +1 0.8901632350E+00 -0.2784323865E+00 +2 0.9282090020E-01 0.1093027738E+01 S 1 - 1 0.0337740 1.0000000 +1 0.3377393710E-01 0.1000000000E+01 +P 3 +1 0.4824782940E+03 0.1510792641E+00 +2 0.1050589550E+03 0.6050916464E+00 +3 0.3368145340E+02 0.4039803793E+00 +P 3 +1 0.3018654250E+02 -0.1709817152E+01 +2 0.2716641580E+02 0.2049307540E+01 +3 0.5635933900E+01 0.7186295705E+00 +P 3 +1 0.5475373890E+01 0.1158391250E-01 +2 0.1997604330E+01 0.4974547529E+00 +3 0.7439301560E+00 0.5655272389E+00 +P 2 +1 0.8901632350E+00 -0.1271580435E-02 +2 0.9282090020E-01 0.1000331866E+01 P 1 - 1 0.0337740 1.0000000 +1 0.3377393710E-01 0.1000000000E+01 D 3 - 1 84.2369100 0.1256430 - 2 23.2491900 0.4937200 - 3 7.1967600 0.5803430 +1 0.8423690600E+02 0.1256429007E+00 +2 0.2324918600E+02 0.4937201026E+00 +3 0.7196760400E+01 0.5803431030E+00 D 2 - 1 3.4730770 0.3281540 - 2 1.1480500 0.7680270 +1 0.3473076700E+01 0.3281542780E+00 +2 0.1148049700E+01 0.7680266919E+00 D 1 - 1 0.3548110 1.0000000 +1 0.3548105800E+00 1.0000000 SILVER S 3 - 1 11190.7800000 0.0614950 - 2 1695.0770000 0.3684050 - 3 372.6752000 0.6893250 +1 0.1119078400E+05 0.6149480212E-01 +2 0.1695077000E+04 0.3684053127E+00 +3 0.3726751700E+03 0.6893247237E+00 S 3 - 1 504.6162000 -0.1126580 - 2 109.8718000 0.0840280 - 3 35.2951300 0.9692340 -P 3 - 1 504.6162000 0.1514800 - 2 109.8718000 0.6065140 - 3 35.2951300 0.4018300 +1 0.5046162050E+03 -0.1126576630E+00 +2 0.1098718020E+03 0.8402784354E-01 +3 0.3529513400E+02 0.9692344314E+00 S 3 - 1 31.5687700 -1.4220280 - 2 28.3439700 1.2340980 - 3 5.9451270 1.0556830 -P 3 - 1 31.5687700 -1.6733660 - 2 28.3439700 2.0189760 - 3 5.9451270 0.7126890 +1 0.3156877340E+02 -0.1422027546E+01 +2 0.2834397060E+02 0.1234098205E+01 +3 0.5945127400E+01 0.1055683174E+01 S 3 - 1 5.8002560 -0.4196170 - 2 2.1272560 0.4843500 - 3 0.7935510 0.7952030 -P 3 - 1 5.8002560 0.0143040 - 2 2.1272560 0.5071940 - 3 0.7935510 0.5539740 +1 0.5800255840E+01 -0.4196170528E+00 +2 0.2127256400E+01 0.4843500928E+00 +3 0.7935511690E+00 0.7952035146E+00 S 2 - 1 0.9285440 -0.2523000 - 2 0.0972550 1.0873920 -P 2 - 1 0.9285440 -0.0014810 - 2 0.0972550 1.0003880 +1 0.9285444710E+00 -0.2523005089E+00 +2 0.9725466540E-01 0.1087391930E+01 S 1 - 1 0.0349330 1.0000000 +1 0.3493292380E-01 0.1000000000E+01 +P 3 +1 0.5046162050E+03 0.1514798020E+00 +2 0.1098718020E+03 0.6065141580E+00 +3 0.3529513400E+02 0.4018302360E+00 +P 3 +1 0.3156877340E+02 -0.1673365657E+01 +2 0.2834397060E+02 0.2018975646E+01 +3 0.5945127400E+01 0.7126888926E+00 +P 3 +1 0.5800255840E+01 0.1430410320E-01 +2 0.2127256400E+01 0.5071942950E+00 +3 0.7935511690E+00 0.5539736311E+00 +P 2 +1 0.9285444710E+00 -0.1480711434E-02 +2 0.9725466540E-01 0.1000388052E+01 P 1 - 1 0.0349330 1.0000000 +1 0.3493292380E-01 0.1000000000E+01 D 3 - 1 89.9333500 0.1240160 - 2 24.8749600 0.4923830 - 3 7.7381910 0.5814970 +1 0.8993334900E+02 0.1240158966E+00 +2 0.2487495800E+02 0.4923830864E+00 +3 0.7738191400E+01 0.5814967839E+00 D 2 - 1 3.7965570 0.3314260 - 2 1.2566440 0.7651630 +1 0.3796556700E+01 0.3314258950E+00 +2 0.1256644300E+01 0.7651634119E+00 D 1 - 1 0.3881330 1.0000000 +1 0.3881333100E+00 1.0000000 CADMIUM S 3 - 1 11686.0900000 0.0614270 - 2 1770.1110000 0.3681570 - 3 389.2090000 0.6895720 +1 0.1168608600E+05 0.6142649617E-01 +2 0.1770111400E+04 0.3681566770E+00 +3 0.3892089900E+03 0.6895721570E+00 S 3 - 1 527.6004000 -0.1125920 - 2 114.8329000 0.0832700 - 3 36.9582900 0.9697980 -P 3 - 1 527.6004000 0.1518050 - 2 114.8329000 0.6077600 - 3 36.9582900 0.3999630 +1 0.5276003770E+03 -0.1125924770E+00 +2 0.1148328770E+03 0.8326963198E-01 +3 0.3695829310E+02 0.9697978087E+00 S 3 - 1 33.0154800 -1.4064710 - 2 29.5454300 1.2181560 - 3 6.2785080 1.0555200 -P 3 - 1 33.0154800 -1.6090240 - 2 29.5454300 1.9595680 - 3 6.2785080 0.7080270 +1 0.3301548210E+02 -0.1406471028E+01 +2 0.2954543010E+02 0.1218156268E+01 +3 0.6278507560E+01 0.1055520308E+01 S 3 - 1 6.1505960 -0.4229210 - 2 2.2597460 0.4987710 - 3 0.8414260 0.7850760 -P 3 - 1 6.1505960 0.0144820 - 2 2.2597460 0.5186610 - 3 0.8414260 0.5426660 +1 0.6150596330E+01 -0.4229209279E+00 +2 0.2259746070E+01 0.4987714469E+00 +3 0.8414261390E+00 0.7850754939E+00 S 2 - 1 0.9490690 -0.2215550 - 2 0.1014880 1.0809440 -P 2 - 1 0.9490690 -0.0015400 - 2 0.1014880 1.0004120 +1 0.9490686450E+00 -0.2215546835E+00 +2 0.1014878430E+00 0.1080944447E+01 S 1 - 1 0.0359870 1.0000000 +1 0.3598726440E-01 0.1000000000E+01 +P 3 +1 0.5276003770E+03 0.1518050990E+00 +2 0.1148328770E+03 0.6077597690E+00 +3 0.3695829310E+02 0.3999631560E+00 +P 3 +1 0.3301548210E+02 -0.1609023667E+01 +2 0.2954543010E+02 0.1959567526E+01 +3 0.6278507560E+01 0.7080270607E+00 +P 3 +1 0.6150596330E+01 0.1448229450E-01 +2 0.2259746070E+01 0.5186611159E+00 +3 0.8414261390E+00 0.5426657759E+00 +P 2 +1 0.9490686450E+00 -0.1540265823E-02 +2 0.1014878430E+00 0.1000412196E+01 P 1 - 1 0.0359870 1.0000000 +1 0.3598726440E-01 0.1000000000E+01 D 3 - 1 95.4727400 0.1230830 - 2 26.4819600 0.4916770 - 3 8.2828860 0.5815410 +1 0.9547274300E+02 0.1230827990E+00 +2 0.2648195900E+02 0.4916767962E+00 +3 0.8282885800E+01 0.5815407955E+00 D 2 - 1 4.0821410 0.3379410 - 2 1.3572790 0.7591680 +1 0.4082141300E+01 0.3379409540E+00 +2 0.1357279200E+01 0.7591678870E+00 D 1 - 1 0.4208310 1.0000000 +1 0.4208307600E+00 1.0000000 INDIUM S 3 - 1 12214.5470000 0.0612480 - 2 1848.9136000 0.3676750 - 3 406.3683300 0.6901360 +1 0.1221454700E+05 0.6124759985E-01 +2 0.1848913600E+04 0.3676753991E+00 +3 0.4063683300E+03 0.6901358983E+00 S 3 - 1 550.4423000 -0.1127090 - 2 119.7744000 0.0834440 - 3 38.6692700 0.9696880 -P 3 - 1 550.4423000 0.1523700 - 2 119.7744000 0.6096510 - 3 38.6692700 0.3970250 +1 0.5504422550E+03 -0.1127094329E+00 +2 0.1197743540E+03 0.8344349526E-01 +3 0.3866926950E+02 0.9696880355E+00 S 3 - 1 47.0293100 -0.2758950 - 2 22.4964200 0.0597730 - 3 6.6971170 1.0821480 -P 3 - 1 47.0293100 -0.1408480 - 2 22.4964200 0.5290870 - 3 6.6971170 0.6620680 +1 0.4702931320E+02 -0.2758954238E+00 +2 0.2249642350E+02 0.5977348125E-01 +3 0.6697116970E+01 0.1082147535E+01 S 3 - 1 6.5723600 -0.4284830 - 2 2.5021580 0.4633640 - 3 0.9420250 0.8219680 -P 3 - 1 6.5723600 0.0109130 - 2 2.5021580 0.5036760 - 3 0.9420250 0.5581810 +1 0.6572360380E+01 0.4284830560E+00 +2 0.2502157560E+01 -0.4633643610E+00 +3 0.9420245940E+00 -0.8219679320E+00 S 2 - 1 1.0012210 -0.4364170 - 2 0.1659700 1.1898930 -P 2 - 1 1.0012210 0.0231630 - 2 0.1659700 0.9903310 +1 0.1001221380E+01 -0.4364171931E+00 +2 0.1659704190E+00 0.1189893475E+01 S 1 - 1 0.0543400 1.0000000 +1 0.5433974090E-01 0.1000000000E+01 +P 3 +1 0.5504422550E+03 0.1523702989E+00 +2 0.1197743540E+03 0.6096507527E+00 +3 0.3866926950E+02 0.3970249498E+00 +P 3 +1 0.4702931320E+02 -0.1408484750E+00 +2 0.2249642350E+02 0.5290866941E+00 +3 0.6697116970E+01 0.6620681111E+00 +P 3 +1 0.6572360380E+01 0.1091304620E-01 +2 0.2502157560E+01 0.5036758868E+00 +3 0.9420245940E+00 0.5581808648E+00 +P 2 +1 0.1001221380E+01 -0.2316333509E-01 +2 0.1659704190E+00 -0.9903308877E+00 P 1 - 1 0.0543400 1.0000000 +1 0.5433974090E-01 0.1000000000E+01 D 3 - 1 102.1735600 0.1205560 - 2 28.3946320 0.4884980 - 3 8.9248050 0.5850190 +1 0.1021735600E+03 0.1205558956E+00 +2 0.2839463200E+02 0.4884975820E+00 +3 0.8924804500E+01 0.5850189785E+00 D 3 - 1 4.5353640 0.2508570 - 2 1.5371480 0.5693110 - 3 0.4994920 0.3840640 +1 0.4535363700E+01 0.2508574068E+00 +2 0.1537148100E+01 0.5693113154E+00 +3 0.4994922600E+00 0.3840635104E+00 TIN S 3 - 1 12741.6740000 0.0611350 - 2 1928.4692000 0.3672930 - 3 423.8079700 0.6905450 +1 0.1274167400E+05 0.6113529959E-01 +2 0.1928469200E+04 0.3672928976E+00 +3 0.4238079700E+03 0.6905446954E+00 S 3 - 1 574.2875000 -0.1127460 - 2 124.9537000 0.0828630 - 3 40.3957600 0.9701510 -P 3 - 1 574.2875000 0.1525800 - 2 124.9537000 0.6110110 - 3 40.3957600 0.3951550 +1 0.5742875030E+03 -0.1127462410E+00 +2 0.1249536520E+03 0.8286347307E-01 +3 0.4039575890E+02 0.9701504517E+00 S 3 - 1 48.8066200 -0.2824530 - 2 23.8358800 0.0660560 - 3 7.0482960 1.0819870 -P 3 - 1 48.8066200 -0.1509630 - 2 23.8358800 0.5399680 - 3 7.0482960 0.6604820 +1 0.4880661910E+02 -0.2824533571E+00 +2 0.2383588110E+02 0.6605594709E-01 +3 0.7048295500E+01 0.1081987257E+01 S 3 - 1 6.9733780 -0.4340360 - 2 2.6930400 0.4610290 - 3 1.0259580 0.8285580 -P 3 - 1 6.9733780 0.0119510 - 2 2.6930400 0.5067190 - 3 1.0259580 0.5529110 +1 0.6973377530E+01 0.4340355839E+00 +2 0.2693039570E+01 -0.4610285879E+00 +3 0.1025957600E+01 -0.8285579378E+00 S 2 - 1 1.1314630 -0.5252080 - 2 0.2034090 1.2292260 -P 2 - 1 1.1314630 0.0210710 - 2 0.2034090 0.9905910 +1 0.1131462610E+01 0.5252084707E+00 +2 0.2034091770E+00 -0.1229226474E+01 S 1 - 1 0.0705640 1.0000000 +1 0.7056383040E-01 0.1000000000E+01 +P 3 +1 0.5742875030E+03 0.1525797960E+00 +2 0.1249536520E+03 0.6110105889E+00 +3 0.4039575890E+02 0.3951548539E+00 +P 3 +1 0.4880661910E+02 -0.1509627539E+00 +2 0.2383588110E+02 0.5399677287E+00 +3 0.7048295500E+01 0.6604823107E+00 +P 3 +1 0.6973377530E+01 0.1195129860E-01 +2 0.2693039570E+01 0.5067194520E+00 +3 0.1025957600E+01 0.5529105830E+00 +P 2 +1 0.1131462610E+01 -0.2107052591E-01 +2 0.2034091770E+00 -0.9905913714E+00 P 1 - 1 0.0705640 1.0000000 +1 0.7056383040E-01 0.1000000000E+01 D 3 - 1 108.0563000 0.1198240 - 2 30.1315760 0.4875910 - 3 9.5300360 0.5849870 +1 0.1080563000E+03 0.1198237020E+00 +2 0.3013157600E+02 0.4875910081E+00 +3 0.9530035900E+01 0.5849874098E+00 D 3 - 1 4.9626100 0.2529490 - 2 1.7120830 0.5727610 - 3 0.5771950 0.3690390 +1 0.4962609800E+01 0.2529487035E+00 +2 0.1712082900E+01 0.5727612080E+00 +3 0.5771945100E+00 0.3690387051E+00 ANTIMONY S 3 - 1 13289.3830000 0.0609840 - 2 2010.5218000 0.3668490 - 3 441.6981500 0.6910500 +1 0.1328938300E+05 0.6098430000E-01 +2 0.2010521800E+04 0.3668487000E+00 +3 0.4416981500E+03 0.6910501000E+00 S 3 - 1 598.8890000 -0.1127200 - 2 130.0385000 0.0826440 - 3 42.1328600 0.9702580 -P 3 - 1 598.8890000 0.1530670 - 2 130.0385000 0.6135970 - 3 42.1328600 0.3916990 +1 0.5988890500E+03 -0.1127201340E+00 +2 0.1300386010E+03 0.8264432608E-01 +3 0.4213286020E+02 0.9702578608E+00 S 3 - 1 51.5133300 -0.2770430 - 2 24.4359500 0.0575030 - 3 7.4209310 1.0847030 -P 3 - 1 51.5133300 -0.1378700 - 2 24.4359500 0.5363550 - 3 7.4209310 0.6508680 +1 0.5151332880E+02 -0.2770433377E+00 +2 0.2443594590E+02 0.5750323393E-01 +3 0.7420930800E+01 0.1084702829E+01 S 3 - 1 7.3142350 -0.4403810 - 2 2.8440530 0.4737340 - 3 1.1058550 0.8221350 -P 3 - 1 7.3142350 0.0153050 - 2 2.8440530 0.5160830 - 3 1.1058550 0.5387570 +1 0.7314235410E+01 0.4403811641E+00 +2 0.2844052860E+01 -0.4737340951E+00 +3 0.1105854670E+01 -0.8221349682E+00 S 2 - 1 1.2786370 -0.6016950 - 2 0.2412320 1.2586920 -P 2 - 1 1.2786370 0.0222530 - 2 0.2412320 0.9896430 +1 0.1278637290E+01 0.6016951047E+00 +2 0.2412320970E+00 -0.1258692017E+01 S 1 - 1 0.0866300 1.0000000 +1 0.8662967320E-01 0.1000000000E+01 +P 3 +1 0.5988890500E+03 0.1530671170E+00 +2 0.1300386010E+03 0.6135972481E+00 +3 0.4213286020E+02 0.3916990150E+00 +P 3 +1 0.5151332880E+02 -0.1378698580E+00 +2 0.2443594590E+02 0.5363549769E+00 +3 0.7420930800E+01 0.6508676379E+00 +P 3 +1 0.7314235410E+01 0.1530518090E-01 +2 0.2844052860E+01 0.5160832191E+00 +3 0.1105854670E+01 0.5387570471E+00 +P 2 +1 0.1278637290E+01 -0.2225275660E-01 +2 0.2412320970E+00 -0.9896433641E+00 P 1 - 1 0.0866300 1.0000000 +1 0.8662967320E-01 0.1000000000E+01 D 3 - 1 115.8095500 0.1166280 - 2 32.3058350 0.4834360 - 3 10.2503280 0.5901400 +1 0.1158095500E+03 0.1166279038E+00 +2 0.3230583500E+02 0.4834363158E+00 +3 0.1025032800E+02 0.5901395192E+00 D 3 - 1 5.4862100 0.2483660 - 2 1.9216200 0.5743150 - 3 0.6660630 0.3643040 +1 0.5486210200E+01 0.2483655969E+00 +2 0.1921619600E+01 0.5743153928E+00 +3 0.6660626500E+00 0.3643043954E+00 TELLURIUM S 3 - 1 13796.5600000 0.0610860 - 2 2088.8798000 0.3669630 - 3 459.3931900 0.6907940 +1 0.1379656000E+05 0.6108620183E-01 +2 0.2088879800E+04 0.3669629110E+00 +3 0.4593931900E+03 0.6907944207E+00 S 3 - 1 623.2631000 -0.1128200 - 2 135.3600000 0.0822520 - 3 44.0004800 0.9706010 -P 3 - 1 623.2631000 0.1534190 - 2 135.3600000 0.6149000 - 3 44.0004800 0.3895160 +1 0.6232631250E+03 -0.1128200240E+00 +2 0.1353600050E+03 0.8225243100E-01 +3 0.4400048430E+02 0.9706007190E+00 S 3 - 1 54.1907800 -0.2744120 - 2 25.8203900 0.0518300 - 3 7.8095830 1.0876220 -P 3 - 1 54.1907800 -0.1433310 - 2 25.8203900 0.5391880 - 3 7.8095830 0.6522850 +1 0.5419078330E+02 -0.2744120347E+00 +2 0.2582039000E+02 0.5182968462E-01 +3 0.7809583200E+01 0.1087621523E+01 S 3 - 1 7.7642170 -0.4467310 - 2 3.0439320 0.4694700 - 3 1.1992530 0.8298110 -P 3 - 1 7.7642170 0.0127460 - 2 3.0439320 0.5221230 - 3 1.1992530 0.5326610 +1 0.7764216830E+01 0.4467305520E+00 +2 0.3043931600E+01 -0.4694704190E+00 +3 0.1199252880E+01 -0.8298104900E+00 S 2 - 1 1.3403640 -0.5904700 - 2 0.2780880 1.2819680 -P 2 - 1 1.3403640 0.0255880 - 2 0.2780880 0.9871020 +1 0.1340363800E+01 0.5904699297E+00 +2 0.2780883850E+00 -0.1281968387E+01 S 1 - 1 0.0967260 1.0000000 +1 0.9672607420E-01 0.1000000000E+01 +P 3 +1 0.6232631250E+03 0.1534194779E+00 +2 0.1353600050E+03 0.6148996146E+00 +3 0.4400048430E+02 0.3895162447E+00 +P 3 +1 0.5419078330E+02 -0.1433312141E+00 +2 0.2582039000E+02 0.5391881202E+00 +3 0.7809583200E+01 0.6522850782E+00 +P 3 +1 0.7764216830E+01 0.1274619601E-01 +2 0.3043931600E+01 0.5221231254E+00 +3 0.1199252880E+01 0.5326613984E+00 +P 2 +1 0.1340363800E+01 -0.2558833989E-01 +2 0.2780883850E+00 -0.9871016265E+00 P 1 - 1 0.0967260 1.0000000 +1 0.9672607420E-01 0.1000000000E+01 D 3 - 1 121.4083000 0.1169140 - 2 34.0152170 0.4835560 - 3 10.8691380 0.5883860 +1 0.1214083000E+03 0.1169135914E+00 +2 0.3401521700E+02 0.4835554645E+00 +3 0.1086913800E+02 0.5883863568E+00 D 3 - 1 5.8031110 0.2601940 - 2 2.0580660 0.5797760 - 3 0.7328300 0.3405580 +1 0.5803111300E+01 0.2601938950E+00 +2 0.2058065800E+01 0.5797757888E+00 +3 0.7328302100E+00 0.3405579934E+00 IODINE S 3 - 1 14351.1860000 0.0610030 - 2 2173.0741000 0.3666400 - 3 477.8720500 0.6911310 +1 0.1435118600E+05 0.6100280121E-01 +2 0.2173074100E+04 0.3666398073E+00 +3 0.4778720500E+03 0.6911306137E+00 S 3 - 1 648.1887000 -0.1128510 - 2 140.3064000 0.0832280 - 3 45.6988000 0.9697520 -P 3 - 1 648.1887000 0.1541140 - 2 140.3064000 0.6194620 - 3 45.6988000 0.3837580 +1 0.6481886590E+03 -0.1128506660E+00 +2 0.1403064480E+03 0.8322833753E-01 +3 0.4569880120E+02 0.9697515913E+00 S 3 - 1 56.6946900 -0.2736970 - 2 27.4887500 0.0465000 - 3 8.2090960 1.0915760 -P 3 - 1 56.6946900 -0.1523220 - 2 27.4887500 0.5437690 - 3 8.2090960 0.6561680 +1 0.5669468950E+02 -0.2736964882E+00 +2 0.2748875260E+02 0.4649967921E-01 +3 0.8209095830E+01 0.1091576055E+01 S 3 - 1 8.1916790 -0.4508280 - 2 3.2445960 0.4632090 - 3 1.3004890 0.8386360 -P 3 - 1 8.1916790 0.0118700 - 2 3.2445960 0.5265250 - 3 1.3004890 0.5266080 +1 0.8191678650E+01 0.4508277048E+00 +2 0.3244595590E+01 -0.4632093728E+00 +3 0.1300489090E+01 -0.8386360157E+00 S 2 - 1 1.4513800 -0.6658520 - 2 0.3281030 1.3285840 -P 2 - 1 1.4513800 0.0275410 - 2 0.3281030 0.9851370 +1 0.1451380120E+01 0.6658514628E+00 +2 0.3281033130E+00 -0.1328583874E+01 S 1 - 1 0.1150760 1.0000000 +1 0.1150758940E+00 0.1000000000E+01 +P 3 +1 0.6481886590E+03 0.1541144881E+00 +2 0.1403064480E+03 0.6194617634E+00 +3 0.4569880120E+02 0.3837583163E+00 +P 3 +1 0.5669468950E+02 -0.1523216720E+00 +2 0.2748875260E+02 0.5437685671E+00 +3 0.8209095830E+01 0.6561678541E+00 +P 3 +1 0.8191678650E+01 0.1186987900E-01 +2 0.3244595590E+01 0.5265245819E+00 +3 0.1300489090E+01 0.5266076079E+00 +P 2 +1 0.1451380120E+01 -0.2754130961E-01 +2 0.3281033130E+00 -0.9851368322E+00 P 1 - 1 0.1150760 1.0000000 +1 0.1150758940E+00 0.1000000000E+01 D 3 - 1 128.0902600 0.1158640 - 2 35.9823780 0.4820490 - 3 11.5511160 0.5894450 +1 0.1280902600E+03 0.1158636044E+00 +2 0.3598237800E+02 0.4820494181E+00 +3 0.1155111600E+02 0.5894448221E+00 D 3 - 1 6.1461520 0.2681820 - 2 2.2209370 0.5800610 - 3 0.8099120 0.3262260 +1 0.6146152300E+01 0.2681817060E+00 +2 0.2220937000E+01 0.5800614130E+00 +3 0.8099120200E+00 0.3262263073E+00 XENON S 3 - 1 14902.2360000 0.0609970 - 2 2256.5383000 0.3666290 - 3 496.3731700 0.6911150 +1 0.1490223600E+05 0.6099689663E-01 +2 0.2256538300E+04 0.3666289798E+00 +3 0.4963731700E+03 0.6911154619E+00 S 3 - 1 673.6611000 -0.1129130 - 2 145.8491000 0.0829050 - 3 47.5770800 0.9700290 -P 3 - 1 673.6611000 0.1544270 - 2 145.8491000 0.6206170 - 3 47.5770800 0.3820040 +1 0.6736610920E+03 -0.1129127500E+00 +2 0.1458490890E+03 0.8290529191E-01 +3 0.4757707550E+02 0.9700289051E+00 S 3 - 1 59.1675200 -0.2739770 - 2 28.6115900 0.0455300 - 3 8.5965960 1.0925280 -P 3 - 1 59.1675200 -0.1518570 - 2 28.6115900 0.5471510 - 3 8.5965960 0.6519540 +1 0.5916752090E+02 -0.2739774065E+00 +2 0.2861159240E+02 0.4553005619E-01 +3 0.8596596290E+01 0.1092527552E+01 S 3 - 1 8.6386760 -0.4558410 - 2 3.4628180 0.4617360 - 3 1.4010400 0.8442880 -P 3 - 1 8.6386760 0.0095850 - 2 3.4628180 0.5298190 - 3 1.4010400 0.5235980 +1 0.8638676160E+01 0.4558408016E+00 +2 0.3462817980E+01 -0.4617354976E+00 +3 0.1401039790E+01 -0.8442883033E+00 S 2 - 1 1.5784740 -0.7277720 - 2 0.3750810 1.3627970 -P 2 - 1 1.5784740 0.0280720 - 2 0.3750810 0.9842640 +1 0.1578474100E+01 0.7277717934E+00 +2 0.3750814120E+00 -0.1362797075E+01 S 1 - 1 0.1331790 1.0000000 +1 0.1331789700E+00 0.1000000000E+01 +P 3 +1 0.6736610920E+03 0.1544274850E+00 +2 0.1458490890E+03 0.6206173538E+00 +3 0.4757707550E+02 0.3820041019E+00 +P 3 +1 0.5916752090E+02 -0.1518571811E+00 +2 0.2861159240E+02 0.5471506593E+00 +3 0.8596596290E+01 0.6519540313E+00 +P 3 +1 0.8638676160E+01 0.9585055706E-02 +2 0.3462817980E+01 0.5298192868E+00 +3 0.1401039790E+01 0.5235984968E+00 +P 2 +1 0.1578474100E+01 -0.2807244179E-01 +2 0.3750814120E+00 -0.9842642086E+00 P 1 - 1 0.1331790 1.0000000 +1 0.1331789700E+00 0.1000000000E+01 D 3 - 1 134.9133100 0.1150110 - 2 37.9563870 0.4815950 - 3 12.2274750 0.5896130 +1 0.1349133100E+03 0.1150104908E+00 +2 0.3795638700E+02 0.4815951616E+00 +3 0.1222747500E+02 0.5896132529E+00 D 3 - 1 6.6004930 0.2718840 - 2 2.3980510 0.5855570 - 3 0.8864820 0.3127460 +1 0.6600492800E+01 0.2718844011E+00 +2 0.2398051300E+01 0.5855569025E+00 +3 0.8864823900E+00 0.3127456013E+00 CESIUM S 3 - 1 15525.8660000 0.0607240 - 2 2349.0055000 0.3658420 - 3 516.2355500 0.6920470 +1 15525.8660000 0.0607240 +2 2349.0055000 0.3658420 +3 516.2355500 0.6920470 S 3 - 1 687.5050500 -0.1102130 - 2 67.1911570 0.7272030 - 3 27.9920030 0.3401430 +1 687.5050500 -0.1102130 +2 67.1911570 0.7272030 +3 27.9920030 0.3401430 S 3 - 1 60.1681880 -0.2753150 - 2 10.8686940 0.8901280 - 3 4.7407050 0.2648630 +1 60.1681880 -0.2753150 +2 10.8686940 0.8901280 +3 4.7407050 0.2648630 S 3 - 1 9.8871630 -0.3688270 - 2 2.3693430 0.8325820 - 3 1.1416760 0.3887890 +1 9.8871630 -0.3688270 +2 2.3693430 0.8325820 +3 1.1416760 0.3887890 S 3 - 1 1.7690780 -0.3409420 - 2 0.3836200 0.7000970 - 3 0.1713060 0.4934520 +1 1.7690780 -0.3409420 +2 0.3836200 0.7000970 +3 0.1713060 0.4934520 S 2 - 1 0.2118490 -0.2750220 - 2 0.0403240 0.1936040 +1 0.2118490 -0.2750220 +2 0.0403240 0.1936040 S 1 - 1 0.0170580 1.0000000 +1 0.0170580 1.0000000 P 3 - 1 1024.2833000 0.0791850 - 2 239.6488900 0.4199330 - 3 71.2555480 0.6432510 +1 1024.2833000 0.0791850 +2 239.6488900 0.4199330 +3 71.2555480 0.6432510 P 3 - 1 139.4586400 -0.0331230 - 2 25.8108100 0.3891080 - 3 10.1394520 0.6790330 +1 139.4586400 -0.0331230 +2 25.8108100 0.3891080 +3 10.1394520 0.6790330 P 3 - 1 4.3242440 0.3816690 - 2 1.9364150 0.5769760 - 3 0.8145050 0.1154050 +1 4.3242440 0.3816690 +2 1.9364150 0.5769760 +3 0.8145050 0.1154050 P 1 - 1 0.5945840 1.0000000 +1 0.5945840 1.0000000 P 1 - 1 0.2749920 1.0000000 +1 0.2749920 1.0000000 P 1 - 1 0.1115530 1.0000000 +1 0.1115530 1.0000000 D 3 - 1 144.0513900 0.1118300 - 2 40.5051460 0.4768350 - 3 13.0862440 0.5954170 +1 144.0513900 0.1118300 +2 40.5051460 0.4768350 +3 13.0862440 0.5954170 D 3 - 1 7.3715780 0.2537250 - 2 2.7248240 0.5788860 - 3 1.0266780 0.3325980 - - +1 7.3715780 0.2537250 +2 2.7248240 0.5788860 +3 1.0266780 0.3325980 +$END \ No newline at end of file diff --git a/data/basis/3-21g_star b/data/basis/3-21g_star deleted file mode 100644 index f2203936..00000000 --- a/data/basis/3-21g_star +++ /dev/null @@ -1,209 +0,0 @@ -SODIUM -S 3 - 1 547.6130000 0.0674911 - 2 82.0678000 0.3935050 - 3 17.6917000 0.6656050 -S 3 - 1 17.5407000 -0.1119370 - 2 3.7939800 0.2546540 - 3 0.9064410 0.8444170 -P 3 - 1 17.5407000 0.1282330 - 2 3.7939800 0.4715330 - 3 0.9064410 0.6042730 -S 2 - 1 0.5018240 -0.2196600 - 2 0.0609458 1.0891200 -P 2 - 1 0.5018240 0.0090665 - 2 0.0609458 0.9972020 -S 1 - 1 0.0244349 1.0000000 -P 1 - 1 0.0244349 1.0000000 -D 1 - 1 0.1750000 1.0000000 - -MAGNESIUM -S 3 - 1 652.8410000 0.0675982 - 2 98.3805000 0.3917780 - 3 21.2996000 0.6666610 -S 3 - 1 23.3727000 -0.1102460 - 2 5.1995300 0.1841190 - 3 1.3150800 0.8963990 -P 3 - 1 23.3727000 0.1210140 - 2 5.1995300 0.4628100 - 3 1.3150800 0.6069070 -S 2 - 1 0.6113490 -0.3611010 - 2 0.1418410 1.2150500 -P 2 - 1 0.6113490 0.0242633 - 2 0.1418410 0.9866730 -S 1 - 1 0.0464011 1.0000000 -P 1 - 1 0.0464011 1.0000000 -D 1 - 1 0.1750000 1.0000000 - -ALUMINUM -S 3 - 1 775.7370000 0.0668347 - 2 116.9520000 0.3890610 - 3 25.3326000 0.6694680 -S 3 - 1 29.4796000 -0.1079020 - 2 6.6331400 0.1462450 - 3 1.7267500 0.9237300 -P 3 - 1 29.4796000 0.1175740 - 2 6.6331400 0.4611740 - 3 1.7267500 0.6055350 -S 2 - 1 0.9461600 -0.3203270 - 2 0.2025060 1.1841200 -P 2 - 1 0.9461600 0.0519383 - 2 0.2025060 0.9726600 -S 1 - 1 0.0639088 1.0000000 -P 1 - 1 0.0639088 1.0000000 -D 1 - 1 0.3250000 1.0000000 - -SILICON -S 3 - 1 910.6550000 0.0660823 - 2 137.3360000 0.3862290 - 3 29.7601000 0.6723800 -S 3 - 1 36.6716000 -0.1045110 - 2 8.3172900 0.1074100 - 3 2.2164500 0.9514460 -P 3 - 1 36.6716000 0.1133550 - 2 8.3172900 0.4575780 - 3 2.2164500 0.6074270 -S 2 - 1 1.0791300 -0.3761080 - 2 0.3024220 1.2516500 -P 2 - 1 1.0791300 0.0671030 - 2 0.3024220 0.9568830 -S 1 - 1 0.0933392 1.0000000 -P 1 - 1 0.0933392 1.0000000 -D 1 - 1 0.4500000 1.0000000 - -PHOSPHORUS -S 3 - 1 1054.9000000 0.0655410 - 2 159.1950000 0.3840360 - 3 34.5304000 0.6745410 -S 3 - 1 44.2866000 -0.1021300 - 2 10.1019000 0.0815920 - 3 2.7399700 0.9697880 -P 3 - 1 44.2866000 0.1108510 - 2 10.1019000 0.4564950 - 3 2.7399700 0.6069360 -S 2 - 1 1.2186500 -0.3714950 - 2 0.3955460 1.2709900 -P 2 - 1 1.2186500 0.0915820 - 2 0.3955460 0.9349240 -S 1 - 1 0.1228110 1.0000000 -P 1 - 1 0.1228110 1.0000000 -D 1 - 1 0.5500000 1.0000000 - -SULFUR -S 3 - 1 1210.6200000 0.0650070 - 2 182.7470000 0.3820400 - 3 39.6673000 0.6765450 -S 3 - 1 52.2236000 -0.1003100 - 2 11.9629000 0.0650880 - 3 3.2891100 0.9814550 -P 3 - 1 52.2236000 0.1096460 - 2 11.9629000 0.4576490 - 3 3.2891100 0.6042610 -S 2 - 1 1.2238400 -0.2860890 - 2 0.4573030 1.2280600 -P 2 - 1 1.2238400 0.1647770 - 2 0.4573030 0.8708550 -S 1 - 1 0.1422690 1.0000000 -P 1 - 1 0.1422690 1.0000000 -D 1 - 1 0.6500000 1.0000000 - -CHLORINE -S 3 - 1 1376.4000000 0.0645827 - 2 207.8570000 0.3803630 - 3 45.1554000 0.6781900 -S 3 - 1 60.8014000 -0.0987639 - 2 13.9765000 0.0511338 - 3 3.8871000 0.9913370 -P 3 - 1 60.8014000 0.1085980 - 2 13.9765000 0.4586820 - 3 3.8871000 0.6019620 -S 2 - 1 1.3529900 -0.2224010 - 2 0.5269550 1.1825200 -P 2 - 1 1.3529900 0.2192160 - 2 0.5269550 0.8223210 -S 1 - 1 0.1667140 1.0000000 -P 1 - 1 0.1667140 1.0000000 -D 1 - 1 0.7500000 1.0000000 - -ARGON -S 3 - 1 1553.7100000 0.0641707 - 2 234.6780000 0.3787970 - 3 51.0121000 0.6797520 -S 3 - 1 70.0453000 -0.0974661 - 2 16.1473000 0.0390569 - 3 4.5349200 0.9999160 -P 3 - 1 70.0453000 0.1076190 - 2 16.1473000 0.4595760 - 3 4.5349200 0.6000410 -S 2 - 1 1.5420900 -0.1768660 - 2 0.6072670 1.1469000 -P 2 - 1 1.5420900 0.2556870 - 2 0.6072670 0.7898420 -S 1 - 1 0.1953730 1.0000000 -P 1 - 1 0.1953730 1.0000000 -D 1 - 1 0.8500000 1.0000000 - - diff --git a/data/basis/3-21gsp b/data/basis/3-21gsp deleted file mode 100644 index 285d9833..00000000 --- a/data/basis/3-21gsp +++ /dev/null @@ -1,335 +0,0 @@ -HYDROGEN -S 2 - 1 4.50036231 0.15631167 - 2 0.68128924 0.90466909 -S 1 - 1 0.15137639 1.0000000 - -HELIUM -S 2 - 1 13.62310172 0.17525420 - 2 1.99894370 0.89346310 -S 1 - 1 0.38294258 1.0000000 - -LITHIUM -S 3 - 1 261.70980712 0.02718392 - 2 39.38599444 0.19946919 - 3 8.90009112 0.84471834 -S 2 - 1 2.4055052 0.5668080 - 2 0.7056404 0.4969321 -P 2 - 1 2.4055052 -0.0003168 - 2 0.7056404 1.0002034 -S 1 - 1 0.0477987 1.0000000 -P 1 - 1 0.0477987 1.0000000 - -BERYLLIUM -S 3 - 1 503.79744442 0.02656239 - 2 75.82361701 0.19608914 - 3 17.18781371 0.84744314 -S 2 - 1 4.7133022 0.5525236 - 2 1.4188020 0.5089785 -P 2 - 1 4.7133022 -0.0093932 - 2 1.4188020 1.0061113 -S 1 - 1 0.1045489 1.0000000 -P 1 - 1 0.1045489 1.0000000 - -BORON -S 3 - 1 338.23459961 0.03374414 - 2 50.98058060 0.23775108 - 3 11.39060370 0.81212145 -S 2 - 1 0.5671686 0.2264994 - 2 0.1423699 0.8250854 -P 2 - 1 0.5671686 0.4391700 - 2 0.1423699 0.6809589 -S 1 - 1 3.0318278 1.0000000 -P 1 - 1 3.0318278 1.0000000 - -CARBON -S 3 - 1 499.24042249 0.03330322 - 2 75.25419194 0.23617745 - 3 16.86538669 0.81336259 -S 2 - 1 0.8973948 0.2400857 - 2 0.2174677 0.8160376 -P 2 - 1 0.8973948 0.4621468 - 2 0.2174677 0.6652910 -S 1 - 1 4.5266045 1.0000000 -P 1 - 1 4.5266045 1.0000000 - -NITROGEN -S 3 - 1 693.92431602 0.03294106 - 2 104.60302038 0.23480293 - 3 23.49023698 0.81448223 -S 2 - 1 1.2906896 0.2487678 - 2 0.3074229 0.8099703 -P 2 - 1 1.2906896 0.4766938 - 2 0.3074229 0.6545521 -S 1 - 1 6.3345667 1.0000000 -P 1 - 1 6.3345667 1.0000000 - -OXYGEN -S 3 - 1 910.10034975 0.03280967 - 2 137.19711335 0.23422391 - 3 30.85279077 0.81490980 -S 2 - 1 1.7288589 0.2738966 - 2 0.3995477 0.7911244 -P 2 - 1 1.7288589 0.4815575 - 2 0.3995477 0.6544786 -S 1 - 1 8.3506598 1.0000000 -P 1 - 1 8.3506598 1.0000000 - -FLUORINE -S 3 - 1 1162.26781448 0.03263225 - 2 175.21411023 0.23347259 - 3 39.44340117 0.81551836 -S 2 - 1 0.5074697 0.7810006 - 2 2.2356275 0.2875295 -P 2 - 1 0.5074697 0.6514899 - 2 2.2356275 0.4876855 -S 1 - 1 10.6990817 1.0000000 -P 1 - 1 10.6990817 1.0000000 - -NEON -S 3 - 1 1451.46006052 0.03243674 - 2 218.80907282 0.23265762 - 3 49.29660639 0.81620225 -S 2 - 1 0.6313923 0.7759737 - 2 2.8144747 0.2945506 -P 2 - 1 0.6313923 0.6484726 - 2 2.8144747 0.4928525 -S 1 - 1 13.3889540 1.0000000 -P 1 - 1 13.3889540 1.0000000 - -SODIUM -S 3 - 1 7320.01017255 0.02330366 - 2 1099.21475690 0.17562017 - 3 248.47102766 0.86488331 -S 3 - 1 68.1051728 0.3540283 - 2 20.8661276 0.5735751 - 3 6.4946014 0.1673502 -P 3 - 1 68.1051728 0.0462077 - 2 20.8661276 0.2134710 - 3 6.4946014 0.8276304 -S 2 - 1 2.0250827 0.5518979 - 2 0.6063515 0.5101106 -P 2 - 1 2.0250827 0.6104457 - 2 0.6063515 0.4887760 -S 1 - 1 0.0420443 1.0000000 -P 1 - 1 0.0420443 1.0000000 - -MAGNESIUM -S 3 - 1 9468.12001271 0.02306231 - 2 1421.53310401 0.17358024 - 3 321.28960847 0.86656933 -S 3 - 1 88.0806445 0.3278306 - 2 27.0170116 0.5707361 - 3 8.5871857 0.1985993 -P 3 - 1 88.0806445 0.0456736 - 2 27.0170116 0.2108545 - 3 8.5871857 0.8281090 -S 2 - 1 2.7439323 0.4841054 - 2 0.8579011 0.5735537 -P 2 - 1 2.7439323 0.6090629 - 2 0.8579011 0.4838957 -S 1 - 1 0.0720620 1.0000000 -P 1 - 1 0.0720620 1.0000000 - -ALUMINUM -S 3 - 1 11793.72923854 0.02289401 - 2 1770.45604036 0.17213922 - 3 400.06339907 0.86776492 -S 3 - 1 109.6400702 0.3105346 - 2 33.6478488 0.5666240 - 3 10.8373747 0.2211995 -P 3 - 1 109.6400702 0.0451815 - 2 33.6478488 0.2092805 - 3 10.8373747 0.8284277 -S 2 - 1 3.5254310 0.4406920 - 2 1.1426148 0.6125828 -P 2 - 1 3.5254310 0.6117759 - 2 1.1426148 0.4758892 -S 1 - 1 0.1132940 1.0000000 -P 1 - 1 0.1132940 1.0000000 - -SILICON -S 3 - 1 13955.62828382 0.02280973 - 2 2094.81304780 0.17143469 - 3 473.12990622 0.86836878 -S 3 - 1 129.4740398 0.3061627 - 2 39.6916235 0.5663350 - 3 12.8265855 0.2259984 -P 3 - 1 129.4740398 0.0228097 - 2 39.6916235 0.2097172 - 3 12.8265855 0.8279136 -S 2 - 1 4.2220107 0.4376679 - 2 1.4174756 0.6125188 -P 2 - 1 4.2220107 0.6281427 - 2 1.4174756 0.4536954 -S 1 - 1 0.1638884 1.0000000 -P 1 - 1 0.1638884 1.0000000 - -PHOSPHORUS -S 3 - 1 15151.94544206 0.02286522 - 2 2274.34114677 0.17211413 - 3 513.08292993 0.86787870 -S 3 - 1 139.8203604 0.3270060 - 2 42.6622982 0.5743894 - 3 13.5916282 0.1952971 -P 3 - 1 139.8203604 0.0228652 - 2 42.6622982 0.2145737 - 3 13.5916282 0.8251566 -S 2 - 1 4.4731734 0.5288481 - 2 1.5583886 0.5196746 -P 2 - 1 4.4731734 0.6843779 - 2 1.5583886 0.3881232 -S 1 - 1 0.2203438 1.0000000 -P 1 - 1 0.2203438 1.0000000 - -SULFUR -S 3 - 1 12715.98885260 0.02351515 - 2 1909.10567091 0.17838697 - 3 429.10047704 0.86294128 -S 3 - 1 115.2856604 0.4539866 - 2 34.5442995 0.5613456 - 3 10.4321074 0.0647941 -P 3 - 1 115.2856604 0.0508694 - 2 34.5442995 0.2501660 - 3 10.4321074 0.7988686 -S 2 - 1 0.7834588 0.1604044 - 2 0.2143250 0.8748423 -P 2 - 1 0.7834588 0.3429796 - 2 0.2143250 0.7527595 -S 1 - 1 3.2298061 1.0000000 -P 1 - 1 3.2298061 1.0000000 - -CHLORINE -S 3 - 1 14500.35608106 0.02344138 - 2 2176.80649430 0.17792925 - 3 488.98549689 0.86335580 -S 3 - 1 131.1386603 0.4530395 - 2 39.2194217 0.5631736 - 3 11.8894499 0.0636309 -P 3 - 1 131.1386603 0.0509077 - 2 39.2194217 0.2500132 - 3 11.8894499 0.7986268 -S 2 - 1 0.8699623 0.2313082 - 2 0.2462718 0.8137426 -P 2 - 1 0.8699623 0.3970012 - 2 0.2462718 0.7022388 -S 1 - 1 3.7221385 1.0000000 -P 1 - 1 3.7221385 1.0000000 - -ARGON -S 3 - 1 16573.92190582 0.02334667 - 2 2487.85495144 0.17728956 - 3 558.59858877 0.86391334 -S 3 - 1 149.6098098 0.4474468 - 2 44.6949256 0.5662798 - 3 13.6070650 0.0667210 -P 3 - 1 149.6098098 0.0505754 - 2 44.6949256 0.2494461 - 3 13.6070650 0.7988248 -S 2 - 1 1.0080542 0.2633373 - 2 0.2877699 0.7855456 -P 2 - 1 1.0080542 0.4261746 - 2 0.2877699 0.6751394 -S 1 - 1 4.3095468 1.0000000 -P 1 - 1 4.3095468 1.0000000 - - diff --git a/data/basis/4-22gsp b/data/basis/4-22gsp deleted file mode 100644 index 61a9f8be..00000000 --- a/data/basis/4-22gsp +++ /dev/null @@ -1,401 +0,0 @@ -HYDROGEN -S 2 - 1 13.01072961 0.13140985 - 2 1.96226117 0.92113973 -S 2 - 1 0.44453873 0.52276833 - 2 0.12194975 0.54767537 - -HELIUM -S 2 - 1 38.35494849 0.14069699 - 2 5.76890973 0.91521787 -S 2 - 1 1.23994099 0.51813571 - 2 0.29757820 0.56557984 - -LITHIUM -S 4 - 1 6.22125269 0.78078507 - 2 22.26326619 0.24241842 - 3 97.91236393 0.05071977 - 4 651.92839884 0.00665110 -S 2 - 1 0.6332111 0.4493916 - 2 1.9317406 0.6032110 -P 2 - 1 0.6332111 0.9782011 - 2 1.9317406 0.0311949 -S 2 - 1 0.0724516 0.5053142 - 2 0.0281069 0.5343244 -P 2 - 1 0.0724516 0.5607442 - 2 0.0281069 0.5041073 - -BERYLLIUM -S 4 - 1 1281.42397277 0.00638749 - 2 192.45605825 0.04892235 - 3 43.77835437 0.23614153 - 4 12.28075755 0.78695107 -S 2 - 1 3.8605221 0.5829254 - 2 1.2886152 0.4686491 -P 2 - 1 3.8605221 0.0490595 - 2 1.2886152 0.9651129 -S 2 - 1 0.1803211 0.4747599 - 2 0.0590865 0.5785516 -P 2 - 1 0.1803211 0.6556898 - 2 0.0590865 0.4276269 - -BORON -S 4 - 1 14.79897262 0.77662984 - 2 53.13843475 0.24686659 - 3 233.85790611 0.05163985 - 4 1556.51868555 0.00681146 -S 2 - 1 4.5729469 0.7318617 - 2 1.4651351 0.3145084 -P 2 - 1 4.5729469 0.2130000 - 2 1.4651351 0.8427725 -S 2 - 1 0.3951872 0.4119663 - 2 0.1115842 0.6519406 -P 2 - 1 0.3951872 0.5213535 - 2 0.1115842 0.5875077 - -CARBON -S 4 - 1 2324.66403640 0.00663675 - 2 349.22183834 0.05032142 - 3 79.30064261 0.24296909 - 4 22.00625885 0.78100128 -S 2 - 1 2.0355583 0.2977252 - 2 6.7042043 0.7508876 -P 2 - 1 2.0355583 0.8331265 - 2 6.7042043 0.2307614 -S 2 - 1 0.1660944 0.6202031 - 2 0.5944799 0.4464955 -P 2 - 1 0.1660944 0.5650697 - 2 0.5944799 0.5457846 - -NITROGEN -S 4 - 1 3386.19941553 0.00641147 - 2 508.59363913 0.04868181 - 3 115.40912068 0.23762421 - 4 31.91269701 0.78678387 -S 2 - 1 2.8366964 0.3040602 - 2 9.6071525 0.7472116 -P 2 - 1 2.8366964 0.8351146 - 2 9.6071525 0.2312800 -S 2 - 1 0.2325638 0.6084392 - 2 0.8408824 0.4597622 -P 2 - 1 0.2325638 0.5526279 - 2 0.8408824 0.5597836 - -OXYGEN -S 4 - 1 4530.85789482 0.00629477 - 2 680.44844407 0.04781525 - 3 154.30182625 0.23478343 - 4 42.51652760 0.78995730 -S 2 - 1 12.6632599 0.7578720 - 2 3.6103608 0.2949348 -P 2 - 1 12.6632599 0.2311675 - 2 3.6103608 0.8382198 -S 2 - 1 1.0750598 0.5134954 - 2 0.2913296 0.5580519 -P 2 - 1 1.0750598 0.5643707 - 2 0.2913296 0.5510987 - -FLUORINE -S 4 - 1 5968.40531277 0.00615808 - 2 896.22492628 0.04681854 - 3 203.09522485 0.23139253 - 4 55.77547708 0.79364873 -S 2 - 1 4.6027811 0.2970974 - 2 16.4624365 0.7573727 -P 2 - 1 4.6027811 0.8412919 - 2 16.4624365 0.2293523 -S 2 - 1 0.3637554 0.5353187 - 2 1.3640929 0.5379498 -P 2 - 1 0.3637554 0.5474636 - 2 1.3640929 0.5704022 - -NEON -S 4 - 1 7685.45939082 0.79717471 - 2 1153.90851265 0.22813533 - 3 261.31379877 0.04587396 - 4 71.53455115 0.00602839 -S 2 - 1 20.9439475 0.7532955 - 2 5.7822049 0.3027628 -P 2 - 1 20.9439475 0.2271806 - 2 5.7822049 0.8440254 -S 2 - 1 1.7042004 0.5484446 - 2 0.4490377 0.5259749 -P 2 - 1 1.7042004 0.5753751 - 2 0.4490377 0.5442607 - -SODIUM -S 4 - 1 59005.87155763 0.00473939 - 2 8843.17387951 0.03779888 - 3 2008.73059640 0.19013983 - 4 561.94736148 0.83239318 -S 4 - 1 176.5722672 0.1226989 - 2 60.1103246 0.3167733 - 3 21.9587185 0.4707106 - 4 8.2902129 0.2096890 -P 4 - 1 176.5722672 0.0136228 - 2 60.1103246 0.0559976 - 3 21.9587185 0.2458706 - 4 8.2902129 0.7716632 -S 3 - 1 3.1369111 0.1587859 - 2 1.1623525 0.7083180 - 3 0.4171313 0.1868763 -P 3 - 1 3.1369111 0.4099224 - 2 1.1623525 0.4832793 - 3 0.4171313 0.2477755 -S 1 - 1 0.0416068 1.0000000 -P 1 - 1 0.0416068 1.0000000 - -MAGNESIUM -S 4 - 1 72842.35243521 0.00470575 - 2 10916.45507428 0.03764326 - 3 2479.23513566 0.18879433 - 4 692.83977420 0.83367701 -S 4 - 1 217.0903788 0.1188871 - 2 73.6784602 0.3113488 - 3 26.8830790 0.4717284 - 4 10.1758059 0.2178335 -P 4 - 1 217.0903788 0.0133111 - 2 73.6784602 0.0555474 - 3 26.8830790 0.2461046 - 4 10.1758059 0.7715388 -S 3 - 1 3.8880574 0.1453501 - 2 1.4842146 0.7266953 - 3 0.5645307 0.1744478 -P 3 - 1 3.8880574 0.4284675 - 2 1.4842146 0.4810072 - 3 0.5645307 0.2179877 -S 1 - 1 0.0708322 1.0000000 -P 1 - 1 0.0708322 1.0000000 - -ALUMINUM -S 4 - 1 62847.68542369 0.00475706 - 2 9420.16948493 0.03784895 - 3 2138.10104481 0.19058192 - 4 595.28581279 0.83227640 -S 4 - 1 184.4777021 0.1703426 - 2 61.5733733 0.4072904 - 3 22.1491792 0.4473109 - 4 7.8443532 0.0886034 -P 4 - 1 184.4777021 0.0148341 - 2 61.5733733 0.0588009 - 3 22.1491792 0.2651506 - 4 7.8443532 0.7596923 -S 2 - 1 2.8455438 0.5718592 - 2 1.0270284 0.4732452 -P 2 - 1 2.8455438 0.6363301 - 2 1.0270284 0.4352139 -S 2 - 1 0.1999730 0.4559291 - 2 0.0642240 0.5986403 -P 2 - 1 0.1999730 0.4834448 - 2 0.0642240 0.6057942 - -SILICON -S 4 - 1 77268.41073923 0.00471727 - 2 11581.04064378 0.03765241 - 3 2628.14424648 0.18908175 - 4 731.10993167 0.83369708 -S 4 - 1 226.1265206 0.1610288 - 2 75.3450220 0.3941669 - 3 27.0908642 0.4578323 - 4 9.6842061 0.1016937 -P 4 - 1 226.1265206 0.0143163 - 2 75.3450220 0.0581309 - 3 27.0908642 0.2628431 - 4 9.6842061 0.7612441 -S 2 - 1 3.5630530 0.5334106 - 2 1.3210938 0.5098776 -P 2 - 1 3.5630530 0.6397580 - 2 1.3210938 0.4280609 -S 2 - 1 0.2954805 0.4421500 - 2 0.0929931 0.6137126 -P 2 - 1 0.2954805 0.5146211 - 2 0.0929931 0.5784446 - -PHOSPHORUS -S 4 - 1 92357.70879877 0.00468580 - 2 13842.04110935 0.03749475 - 3 3140.72424901 0.18789116 - 4 872.93283981 0.83483671 -S 4 - 1 269.4195861 0.1551819 - 2 89.5849593 0.3860613 - 3 32.1873117 0.4639498 - 4 11.5763431 0.1101390 -P 4 - 1 269.4195861 0.0139519 - 2 89.5849593 0.0577296 - 3 32.1873117 0.2615857 - 4 11.5763431 0.7620385 -S 2 - 1 4.3027893 0.5134948 - 2 1.6297293 0.5280782 -P 2 - 1 4.3027893 0.6477859 - 2 1.6297293 0.4168122 -S 2 - 1 0.4006409 0.4350584 - 2 0.1255322 0.6209085 -P 2 - 1 0.4006409 0.5381355 - 2 0.1255322 0.5559010 - -SULFUR -S 4 - 1 105207.77721164 0.00466626 - 2 15767.60700913 0.03738270 - 3 3576.84913332 0.18716417 - 4 992.96958124 0.83557729 -S 4 - 1 305.5446294 0.1563136 - 2 101.2488590 0.3900735 - 3 36.3191855 0.4627498 - 4 13.0656717 0.1057229 -P 4 - 1 305.5446294 0.0138950 - 2 101.2488590 0.0581229 - 3 36.3191855 0.2632335 - 4 13.0656717 0.7604021 -S 2 - 1 4.8771489 0.5422624 - 2 1.8794445 0.4978607 -P 2 - 1 4.8771489 0.6744959 - 2 1.8794445 0.3860830 -S 2 - 1 0.4998451 0.4784587 - 2 0.1519600 0.5816080 -P 2 - 1 0.4998451 0.5649462 - 2 0.1519600 0.5333847 - -CHLORINE -S 4 - 1 117980.86046310 0.00465032 - 2 17681.61590091 0.03728028 - 3 4010.11959383 0.18659505 - 4 1111.87202959 0.83618135 -S 4 - 1 341.0574740 0.1588526 - 2 112.6038045 0.3965106 - 3 40.3147357 0.4599213 - 4 14.4871015 0.0989003 -P 4 - 1 341.0574740 0.0138855 - 2 112.6038045 0.0586718 - 3 40.3147357 0.2651769 - 4 14.4871015 0.7585583 -S 2 - 1 5.4173765 0.5836808 - 2 2.1070388 0.4551476 -P 2 - 1 5.4173765 0.7052671 - 2 2.1070388 0.3515798 -S 2 - 1 0.6031114 0.5091668 - 2 0.1819077 0.5521544 -P 2 - 1 0.6031114 0.5920643 - 2 0.1819077 0.5068226 - -ARGON -S 4 - 1 131046.47324332 0.00463624 - 2 19639.52538669 0.03718266 - 3 4453.13641931 0.18611062 - 4 1233.16552904 0.83671117 -S 4 - 1 377.0737869 0.1619051 - 2 124.0361793 0.4037553 - 3 44.3153241 0.4562757 - 4 15.9007400 0.0914914 -P 4 - 1 377.0737869 0.0138856 - 2 124.0361793 0.0592987 - 3 44.3153241 0.2670314 - 4 15.9007400 0.7567962 -S 2 - 1 5.9481629 0.6304498 - 2 2.3138920 0.4070714 -P 2 - 1 5.9481629 0.7371651 - 2 2.3138920 0.3163721 -S 2 - 1 0.7074051 0.4777357 - 2 0.2141649 0.5248880 -P 2 - 1 0.7074051 0.6193969 - 2 0.2141649 0.5361868 - - diff --git a/data/basis/4-31g b/data/basis/4-31g index 6ba317c5..0e130ef3 100644 --- a/data/basis/4-31g +++ b/data/basis/4-31g @@ -1,254 +1,231 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 4-31G +! Description: 4-31G valence double-zeta basis set +! Role: orbital +! Version: 1 (Data from Gaussian 09) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN S 3 - 1 18.7311370 0.0334946 - 2 2.8253944 0.2347269 - 3 0.6401217 0.8137573 +1 0.1873113696E+02 0.3349460434E-01 +2 0.2825394365E+01 0.2347269535E+00 +3 0.6401216923E+00 0.8137573261E+00 S 1 - 1 0.1612778 1.0000000 +1 0.1612777588E+00 1.0000000 HELIUM S 3 - 1 38.4216340 0.0237660 - 2 5.7780300 0.1546790 - 3 1.2417740 0.4696300 +1 0.3842163400E+02 0.4013973935E-01 +2 0.5778030000E+01 0.2612460970E+00 +3 0.1241774000E+01 0.7931846246E+00 S 1 - 1 0.2979640 1.0000000 - -LITHIUM -S 5 - 1 275.3944400 0.00612185 - 2 41.4351750 0.04511296 - 3 9.3669938 0.19269415 - 4 2.5377253 0.46854421 - 5 0.7466365 0.44060752 -S 2 - 1 0.7345643 -0.2525368 - 2 0.0871980 1.0973408 -P 2 - 1 0.7345643 0.1435917 - 2 0.0871980 0.9478030 -S 1 - 1 0.0404387 1.0000000 -P 1 - 1 0.0404387 1.0000000 - -BERYLLIUM -S 5 - 1 554.0100000 0.00540997 - 2 83.2631000 0.04025150 - 3 18.8635000 0.17685800 - 4 5.1778200 0.45255900 - 5 1.5560200 0.47029300 -S 2 - 1 1.4417525 -0.4774290 - 2 0.3018611 1.2474500 -P 2 - 1 1.4417525 0.2011420 - 2 0.3018611 0.8844830 -S 1 - 1 0.1009614 1.0000000 -P 1 - 1 0.1009614 1.0000000 +1 0.2979640000E+00 1.0000000 BORON S 4 - 1 330.7528500 0.0179942 - 2 49.8438650 0.1246937 - 3 11.1170540 0.4343354 - 4 2.9227243 0.5609794 +1 0.3307528520E+03 0.1799417960E-01 +2 0.4984386500E+02 0.1246937000E+00 +3 0.1111705350E+02 0.4343353750E+00 +4 0.2922724310E+01 0.5609793740E+00 S 3 - 1 5.6812646 -0.1303871 - 2 1.4544046 -0.2514344 - 3 0.4283786 1.2051292 -P 3 - 1 5.6812646 0.0637429 - 2 1.4544046 0.2761331 - 3 0.4283786 0.7773866 +1 0.5681264621E+01 -0.1303870779E+00 +2 0.1454404593E+01 -0.2514343898E+00 +3 0.4283785757E+00 0.1205129199E+01 S 1 - 1 0.1442192 1.0000000 +1 0.1442191733E+00 0.1000000000E+01 +P 3 +1 0.5681264621E+01 0.6374292252E-01 +2 0.1454404593E+01 0.2761330531E+00 +3 0.4283785757E+00 0.7773865962E+00 P 1 - 1 0.1442192 1.0000000 +1 0.1442191733E+00 0.1000000000E+01 CARBON S 4 - 1 486.9669300 0.0177258 - 2 73.3710940 0.1234787 - 3 16.4134580 0.4338754 - 4 4.3449836 0.5615042 +1 0.4869669280E+03 0.1772582290E-01 +2 0.7337109420E+02 0.1234778670E+00 +3 0.1641345790E+02 0.4338754000E+00 +4 0.4344983560E+01 0.5615041970E+00 S 3 - 1 8.6735253 -0.1213837 - 2 2.0966193 -0.2273385 - 3 0.6046513 1.1851739 -P 3 - 1 8.6735253 0.0635454 - 2 2.0966193 0.2982678 - 3 0.6046513 0.7621032 +1 0.8673525310E+01 -0.1213837487E+00 +2 0.2096619260E+01 -0.2273384975E+00 +3 0.6046513290E+00 0.1185173917E+01 S 1 - 1 0.1835578 1.0000000 +1 0.1835578298E+00 0.1000000000E+01 +P 3 +1 0.8673525310E+01 0.6354538411E-01 +2 0.2096619260E+01 0.2982677571E+00 +3 0.6046513290E+00 0.7621032281E+00 P 1 - 1 0.1835578 1.0000000 +1 0.1835578298E+00 0.1000000000E+01 NITROGEN S 4 - 1 671.2795000 0.0175982511 - 2 101.2017000 0.1228462410 - 3 22.6999700 0.4337821410 - 4 6.0406090 0.5614182170 +1 0.6712795030E+03 0.1759825111E-01 +2 0.1012016620E+03 0.1228462411E+00 +3 0.2269996590E+02 0.4337821414E+00 +4 0.6040609000E+01 0.5614182175E+00 S 3 - 1 12.3935997 -0.1174893 - 2 2.9223828 -0.2139940 - 3 0.8325281 1.1745021 -P 3 - 1 12.3935997 0.0640203 - 2 2.9223828 0.3112026 - 3 0.8325281 0.7527482 +1 0.1239359972E+02 -0.1174892991E+00 +2 0.2922382831E+01 -0.2139940162E+00 +3 0.8325280768E+00 0.1174502111E+01 S 1 - 1 0.2259640 1.0000000 +1 0.2259641730E+00 0.1000000000E+01 +P 3 +1 0.1239359972E+02 0.6402034433E-01 +2 0.2922382831E+01 0.3112025551E+00 +3 0.8325280768E+00 0.7527482393E+00 P 1 - 1 0.2259640 1.0000000 +1 0.2259641730E+00 0.1000000000E+01 OXYGEN S 4 - 1 883.2728600 0.0175506 - 2 133.1292800 0.1228292 - 3 29.9064080 0.4348836 - 4 7.9786772 0.5600108 +1 0.8832728600E+03 0.1755062799E-01 +2 0.1331292800E+03 0.1228292230E+00 +3 0.2990640790E+02 0.4348835838E+00 +4 0.7978677160E+01 0.5600108038E+00 S 3 - 1 16.1944470 -0.1134010 - 2 3.7800860 -0.1772865 - 3 1.0709836 1.1504079 -P 3 - 1 16.1944470 0.0685453 - 2 3.7800860 0.3312254 - 3 1.0709836 0.7346079 +1 0.1619444664E+02 -0.1134010029E+00 +2 0.3780086022E+01 -0.1772864659E+00 +3 0.1070983575E+01 0.1150407929E+01 S 1 - 1 0.2838798 1.0000000 +1 0.2838798407E+00 0.1000000000E+01 +P 3 +1 0.1619444664E+02 0.6854527471E-01 +2 0.3780086022E+01 0.3312254350E+00 +3 0.1070983575E+01 0.7346078781E+00 P 1 - 1 0.2838798 1.0000000 +1 0.2838798407E+00 0.1000000000E+01 FLUORINE S 4 - 1 1126.1630000 0.0174758 - 2 169.7432000 0.1225230 - 3 38.1815100 0.4349990 - 4 10.2120400 0.5598120 +1 0.1126162690E+04 0.1747576090E-01 +2 0.1697431570E+03 0.1225230890E+00 +3 0.3818151120E+02 0.4349985020E+00 +4 0.1021203590E+02 0.5598121670E+00 S 3 - 1 21.4953700 -0.1110570 - 2 4.9897780 -0.1683220 - 3 1.4035740 1.1436260 -P 3 - 1 21.4953700 0.0698880 - 2 4.9897780 0.3393880 - 3 1.4035740 0.7279590 +1 0.2149536670E+02 -0.1110570795E+00 +2 0.4989777570E+01 -0.1683221018E+00 +3 0.1403573860E+01 0.1143625555E+01 S 1 - 1 0.3730318 1.0000000 +1 0.3730318350E+00 0.1000000000E+01 +P 3 +1 0.2149536670E+02 0.6988875080E-01 +2 0.4989777570E+01 0.3393875100E+00 +3 0.1403573860E+01 0.7279589810E+00 P 1 - 1 0.3730318 1.0000000 +1 0.3730318350E+00 0.1000000000E+01 NEON S 4 - 1 1397.9321000 0.017423805 - 2 210.7697800 0.122272745 - 3 47.4672570 0.435014232 - 4 12.7226260 0.559714642 +1 0.1397932080E+04 0.1742380540E-01 +2 0.2107697810E+03 0.1222727450E+00 +3 0.4746725690E+02 0.4350142320E+00 +4 0.1272262630E+02 0.5597146420E+00 S 3 - 1 27.2130330 -0.1096094 - 2 6.2941344 -0.1641249 - 3 1.7600513 1.1401516 -P 3 - 1 27.2130330 0.0704403 - 2 6.2941344 0.3439930 - 3 1.7600513 0.7245150 +1 0.2721303320E+02 -0.1096094387E+00 +2 0.6294134350E+01 -0.1641248895E+00 +3 0.1760051250E+01 0.1140151586E+01 S 1 - 1 0.4618670 1.0000000 +1 0.4618669920E+00 0.1000000000E+01 +P 3 +1 0.2721303320E+02 0.7044030668E-01 +2 0.6294134350E+01 0.3439930469E+00 +3 0.1760051250E+01 0.7245149598E+00 P 1 - 1 0.4618670 1.0000000 +1 0.4618669920E+00 0.1000000000E+01 PHOSPHORUS S 4 - 1 3018.6718000 0.0185213137 - 2 455.1271210 0.129904864 - 3 102.3147300 0.455100288 - 4 27.61784730 0.533131861 +1 0.3018671780E+04 0.1852131372E-01 +2 0.4551271210E+03 0.1299048642E+00 +3 0.1023147300E+03 0.4551002886E+00 +4 0.2761784730E+02 0.5331318617E+00 S 4 - 1 114.4294010 -0.0247503 - 2 26.5822959 -0.1350925 - 3 7.8718889 0.2277361 - 4 2.4878572 0.8755931 -P 4 - 1 114.4294010 0.0274140 - 2 26.5822959 0.1690791 - 3 7.8718889 0.4691021 - 4 2.4878572 0.5181531 +1 0.1144294010E+03 -0.2475029613E-01 +2 0.2658229590E+02 -0.1350924601E+00 +3 0.7871888900E+01 0.2277360802E+00 +4 0.2487857250E+01 0.8755931169E+00 S 3 - 1 50.7506190 -0.0451192 - 2 1.6728624 -0.8504730 - 3 0.6210974 1.5962858 -P 3 - 1 50.7506190 0.0037791 - 2 1.6728624 -0.0463438 - 3 0.6210974 1.0339443 +1 0.5075061900E+02 -0.4511922338E-01 +2 0.1672862420E+01 -0.8504729971E+00 +3 0.6210974120E+00 0.1596285863E+01 S 1 - 1 0.1670160 1.0000000 +1 0.1670160070E+00 0.1000000000E+01 +P 4 +1 0.1144294010E+03 0.2741400255E-01 +2 0.2658229590E+02 0.1690791423E+00 +3 0.7871888900E+01 0.4691020899E+00 +4 0.2487857250E+01 0.5181530600E+00 +P 3 +1 0.5075061900E+02 0.3779071215E-02 +2 0.1672862420E+01 -0.4634384093E-01 +3 0.6210974120E+00 0.1033944300E+01 P 1 - 1 0.1670160 1.0000000 +1 0.1670160070E+00 0.1000000000E+01 SULFUR S 4 - 1 3442.1244000 0.0184921 - 2 518.9131000 0.1298220 - 3 116.6909000 0.4550418 - 4 31.5716470 0.5330084 +1 0.3442124410E+04 0.1849212362E-01 +2 0.5189131000E+03 0.1298220221E+00 +3 0.1166909030E+03 0.4550417874E+00 +4 0.3157164720E+02 0.5330083565E+00 S 4 - 1 127.4405800 -0.0272646 - 2 29.7476670 -0.1424834 - 3 8.8346642 0.2597043 - 4 2.8173898 0.8525473 -P 4 - 1 127.4405800 0.0291520 - 2 29.7476670 0.1779597 - 3 8.8346642 0.4836237 - 4 2.8173898 0.4942553 +1 0.1274405760E+03 -0.2726461062E-01 +2 0.2974766730E+02 -0.1424834151E+00 +3 0.8834664280E+01 0.2597043522E+00 +4 0.2817389820E+01 0.8525472955E+00 S 3 - 1 3.7291854 -0.2775315 - 2 1.4067702 -0.4576435 - 3 0.5481100 1.4316843 -P 3 - 1 3.7291854 -0.0337509 - 2 1.4067702 0.1457110 - 3 0.5481100 0.8982887 +1 0.3729185370E+01 -0.2775315250E+00 +2 0.1406770170E+01 -0.4576434583E+00 +3 0.5481099690E+00 0.1431684280E+01 S 1 - 1 0.1703809 1.0000000 +1 0.1703809050E+00 0.1000000000E+01 +P 4 +1 0.1274405760E+03 0.2915199954E-01 +2 0.2974766730E+02 0.1779596763E+00 +3 0.8834664280E+01 0.4836237127E+00 +4 0.2817389820E+01 0.4942553027E+00 +P 3 +1 0.3729185370E+01 -0.3375092634E-01 +2 0.1406770170E+01 0.1457110452E+00 +3 0.5481099690E+00 0.8982887442E+00 P 1 - 1 0.1703809 1.0000000 +1 0.1703809050E+00 0.1000000000E+01 CHLORINE S 4 - 1 3910.3026000 0.0183794 - 2 589.5518000 0.1291401 - 3 132.5939200 0.4540448 - 4 35.9035420 0.5344394 +1 0.3910302690E+04 0.1837943112E-01 +2 0.5895518070E+03 0.1291401232E+00 +3 0.1325939240E+03 0.4540448906E+00 +4 0.3590354250E+02 0.5344394367E+00 S 4 - 1 147.7653500 -0.0267433 - 2 34.5060750 -0.1446911 - 3 10.2864710 0.2517035 - 4 3.3111473 0.8598203 -P 4 - 1 147.7653500 0.0288645 - 2 34.5060750 0.1779647 - 3 10.2864710 0.4869998 - 4 3.3111473 0.4890184 +1 0.1477653530E+03 -0.2674332303E-01 +2 0.3450607530E+02 -0.1446911822E+00 +3 0.1028647150E+02 0.2517035693E+00 +4 0.3311147380E+01 0.8598203819E+00 S 3 - 1 4.2802849 -0.2703963 - 2 1.6410167 -0.3416297 - 3 0.6144785 1.3500245 -P 3 - 1 4.2802849 -0.0367028 - 2 1.6410167 0.1918492 - 3 0.6144785 0.8643376 +1 0.4280284910E+01 -0.2703962754E+00 +2 0.1641016670E+01 -0.3416297195E+00 +3 0.6144785030E+00 0.1350024482E+01 S 1 - 1 0.1956594 1.0000000 +1 0.1956594110E+00 0.1000000000E+01 +P 4 +1 0.1477653530E+03 0.2886446881E-01 +2 0.3450607530E+02 0.1779646701E+00 +3 0.1028647150E+02 0.4869998072E+00 +4 0.3311147380E+01 0.4890184502E+00 +P 3 +1 0.4280284910E+01 -0.3670288514E-01 +2 0.1641016670E+01 0.1918492422E+00 +3 0.6144785030E+00 0.8643376818E+00 P 1 - 1 0.1956594 1.0000000 - - +1 0.1956594110E+00 0.1000000000E+01 +$END \ No newline at end of file diff --git a/data/basis/5zp b/data/basis/5zp deleted file mode 100644 index c3375078..00000000 --- a/data/basis/5zp +++ /dev/null @@ -1,1063 +0,0 @@ -HYDROGEN -S 3 - 1 161.83169173 0.0253937 - 2 25.18637393 0.1834528 - 3 6.07863626 0.8542918 -S 1 - 1 1.80702847 1.0000000 -S 1 - 1 0.61073561 1.0000000 -S 1 - 1 0.22624588 1.0000000 -S 1 - 1 0.08936742 1.0000000 -P 1 - 1 4.0475100 1.0000000 -P 1 - 1 1.3959670 1.0000000 -P 1 - 1 0.5815530 1.0000000 -P 1 - 1 0.2306500 1.0000000 -D 1 - 1 3.1458880 1.0000000 -D 1 - 1 1.2529740 1.0000000 -D 1 - 1 0.4964500 1.0000000 -F 1 - 1 2.35689099 1.0000000 -F 1 - 1 0.846080495 1.0000000 -G 1 - 1 1.95092199 1.0000000 - -HELIUM -S 3 - 1 502.89795760 0.0241033 - 2 76.98966010 0.1788896 - 3 17.98108986 0.8602233 -S 1 - 1 5.1666475 1.0000000 -S 1 - 1 1.65375887 1.0000000 -S 1 - 1 0.55222753 1.0000000 -S 1 - 1 0.18687559 1.0000000 -P 1 - 1 9.4309800 1.0000000 -P 1 - 1 3.0842310 1.0000000 -P 1 - 1 1.1928690 1.0000000 -P 1 - 1 0.4333830 1.0000000 -D 1 - 1 7.2485900 1.0000000 -D 1 - 1 2.4514720 1.0000000 -D 1 - 1 0.8386060 1.0000000 -F 1 - 1 4.95548999 1.0000000 -F 1 - 1 1.522464995 1.0000000 -G 1 - 1 3.01831999 1.0000000 - -LITHIUM -S 7 - 1 17127.93537420 0.0001547 - 2 2497.40661844 0.0012481 - 3 562.27259889 0.0065066 - 4 163.08393246 0.0257400 - 5 54.89648725 0.0886074 - 6 19.82251340 0.2744049 - 7 7.55500940 0.6861592 -S 2 - 1 3.09034298 0.5677981 - 2 1.51172322 0.4550967 -S 1 - 1 0.96210085 1.0000000 -S 1 - 1 0.46783812 1.0000000 -S 1 - 1 0.14148455 1.0000000 -S 1 - 1 0.06290531 1.0000000 -S 1 - 1 0.02556651 1.0000000 -P 4 - 1 14.08316342 0.0149026 - 2 3.48253334 0.0857440 - 3 1.16875608 0.2770039 - 4 0.44171959 0.7304660 -P 1 - 1 0.19153207 1.0000000 -P 1 - 1 0.08304937 1.0000000 -P 1 - 1 0.03601067 1.0000000 -P 1 - 1 0.01561443 1.0000000 -D 1 - 1 0.54046144 1.0000000 -D 1 - 1 0.03176130 1.0000000 -D 1 - 1 0.01740388 1.0000000 -F 1 - 1 0.40395157 1.0000000 -F 1 - 1 0.13405969 1.0000000 -F 1 - 1 0.06358208 1.0000000 -G 1 - 1 0.27708273 1.0000000 -G 1 - 1 0.10173004 1.0000000 -H 1 - 1 0.19866925 1.0000000 - -BERYLLIUM -S 7 - 1 35113.73237001 0.0002905 - 2 5622.06794074 0.0019874 - 3 1451.89229862 0.0084377 - 4 478.31538433 0.0288678 - 5 179.58762170 0.0867081 - 6 73.14995537 0.2443172 - 7 29.80270843 0.7047960 -S 2 - 1 11.84393382 0.3632788 - 2 4.75518354 0.6702883 -S 1 - 1 1.99296272 1.0000000 -S 1 - 1 0.86139429 1.0000000 -S 1 - 1 0.27338461 1.0000000 -S 1 - 1 0.1213869 1.0000000 -S 1 - 1 0.05068552 1.0000000 -P 4 - 1 41.27811587 0.0082913 - 2 9.85632270 0.0605445 - 3 3.15257312 0.2447378 - 4 1.13484407 0.7796139 -P 1 - 1 0.44384162 1.0000000 -P 1 - 1 0.1853494 1.0000000 -P 1 - 1 0.07987667 1.0000000 -P 1 - 1 0.03426598 1.0000000 -D 1 - 1 0.7440400 1.0000000 -D 1 - 1 0.2439520 1.0000000 -D 1 - 1 0.1035500 1.0000000 -D 1 - 1 0.0479410 1.0000000 -F 1 - 1 0.6925400 1.0000000 -F 1 - 1 0.2629800 1.0000000 -F 1 - 1 0.1082600 1.0000000 -G 1 - 1 0.6025300 1.0000000 -G 1 - 1 0.2182350 1.0000000 -H 1 - 1 0.4356300 1.0000000 - -BORON -S 7 - 1 44619.05176262 0.0002914 - 2 7125.36513863 0.0020149 - 3 1803.68084943 0.0089058 - 4 580.54067302 0.0309781 - 5 218.63404386 0.0897983 - 6 90.26440232 0.2481101 - 7 37.00096560 0.6967123 -S 2 - 1 14.87611660 0.3884779 - 2 6.08536865 0.6447955 -S 1 - 1 2.62250304 1.0000000 -S 1 - 1 1.16409076 1.0000000 -S 1 - 1 0.41377316 1.0000000 -S 1 - 1 0.17432441 1.0000000 -S 1 - 1 0.07100882 1.0000000 -P 4 - 1 62.90112139 0.0075673 - 2 15.00757832 0.0561691 - 3 4.77180021 0.2399848 - 4 1.72167995 0.7858024 -P 1 - 1 0.68744868 1.0000000 -P 1 - 1 0.30135719 1.0000000 -P 1 - 1 0.1306912 1.0000000 -P 1 - 1 0.05297458 1.0000000 -D 1 - 1 1.26362333 1.0000000 -D 1 - 1 0.66793666 1.0000000 -D 1 - 1 0.32735833 1.0000000 -D 1 - 1 0.129913165 1.0000000 -F 1 - 1 1.2034800 1.0000000 -F 1 - 1 0.6460610 1.0000000 -F 1 - 1 0.2711605 1.0000000 -G 1 - 1 1.0506710 1.0000000 -G 1 - 1 0.4471355 1.0000000 -H 1 - 1 0.7852510 1.0000000 - -CARBON -S 7 - 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-31++G +! Description: 6-31G + diffuse on all atoms +! Role: orbital +! Version: 1 (Data from Gaussian 09/GAMESS) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN S 3 - 1 18.7311370 0.03349460 - 2 2.8253937 0.23472695 - 3 0.6401217 0.81375733 +1 0.1873113696E+02 0.3349460434E-01 +2 0.2825394365E+01 0.2347269535E+00 +3 0.6401216923E+00 0.8137573261E+00 S 1 - 1 0.1612778 1.0000000 +1 0.1612777588E+00 1.0000000 S 1 - 1 0.0360000 1.0000000 +1 0.3600000000E-01 0.1000000000E+01 HELIUM S 3 @@ -20,620 +34,513 @@ S 1 LITHIUM S 6 - 1 642.4189200 0.0021426 - 2 96.7985150 0.0162089 - 3 22.0911210 0.0773156 - 4 6.2010703 0.2457860 - 5 1.9351177 0.4701890 - 6 0.6367358 0.3454708 +1 0.6424189150E+03 0.2142607810E-02 +2 0.9679851530E+02 0.1620887150E-01 +3 0.2209112120E+02 0.7731557250E-01 +4 0.6201070250E+01 0.2457860520E+00 +5 0.1935117680E+01 0.4701890040E+00 +6 0.6367357890E+00 0.3454708450E+00 S 3 - 1 2.3249184 -0.0350917 - 2 0.6324306 -0.1912328 - 3 0.0790534 1.0839878 +1 0.2324918408E+01 -0.3509174574E-01 +2 0.6324303556E+00 -0.1912328431E+00 +3 0.7905343475E-01 0.1083987795E+01 +S 1 +1 0.3596197175E-01 0.1000000000E+01 +S 1 +1 0.7400000000E-02 0.1000000000E+01 P 3 - 1 2.3249184 0.0089415 - 2 0.6324306 0.1410095 - 3 0.0790534 0.9453637 -S 1 - 1 0.0359620 1.0000000 +1 0.2324918408E+01 0.8941508043E-02 +2 0.6324303556E+00 0.1410094640E+00 +3 0.7905343475E-01 0.9453636953E+00 P 1 - 1 0.0359620 1.0000000 -S 1 - 1 0.0074000 1.0000000 +1 0.3596197175E-01 0.1000000000E+01 P 1 - 1 0.0074000 1.0000000 +1 0.7400000000E-02 0.1000000000E+01 BERYLLIUM S 6 - 1 1264.5857000 0.0019448 - 2 189.9368100 0.0148351 - 3 43.1590890 0.0720906 - 4 12.0986630 0.2371542 - 5 3.8063232 0.4691987 - 6 1.2728903 0.3565202 +1 0.1264585690E+04 0.1944757590E-02 +2 0.1899368060E+03 0.1483505200E-01 +3 0.4315908900E+02 0.7209054629E-01 +4 0.1209866270E+02 0.2371541500E+00 +5 0.3806323220E+01 0.4691986519E+00 +6 0.1272890300E+01 0.3565202279E+00 S 3 - 1 3.1964631 -0.1126487 - 2 0.7478133 -0.2295064 - 3 0.2199663 1.1869167 +1 0.3196463098E+01 -0.1126487285E+00 +2 0.7478133038E+00 -0.2295064079E+00 +3 0.2199663302E+00 0.1186916764E+01 +S 1 +1 0.8230990070E-01 0.1000000000E+01 +S 1 +1 0.2070000000E-01 0.1000000000E+01 P 3 - 1 3.1964631 0.0559802 - 2 0.7478133 0.2615506 - 3 0.2199663 0.7939723 -S 1 - 1 0.0823099 1.0000000 +1 0.3196463098E+01 0.5598019980E-01 +2 0.7478133038E+00 0.2615506110E+00 +3 0.2199663302E+00 0.7939723389E+00 P 1 - 1 0.0823099 1.0000000 -S 1 - 1 0.0207000 1.0000000 +1 0.8230990070E-01 0.1000000000E+01 P 1 - 1 0.0207000 1.0000000 +1 0.2070000000E-01 0.1000000000E+01 BORON S 6 - 1 2068.8823000 0.0018663 - 2 310.6495700 0.0142515 - 3 70.6830330 0.0695516 - 4 19.8610800 0.2325729 - 5 6.2993048 0.4670787 - 6 2.1270270 0.3634314 +1 0.2068882250E+04 0.1866274590E-02 +2 0.3106495700E+03 0.1425148170E-01 +3 0.7068303300E+02 0.6955161850E-01 +4 0.1986108030E+02 0.2325729330E+00 +5 0.6299304840E+01 0.4670787120E+00 +6 0.2127026970E+01 0.3634314400E+00 S 3 - 1 4.7279710 -0.1303938 - 2 1.1903377 -0.1307889 - 3 0.3594117 1.1309444 +1 0.4727971071E+01 -0.1303937974E+00 +2 0.1190337736E+01 -0.1307889514E+00 +3 0.3594116829E+00 0.1130944484E+01 +S 1 +1 0.1267512469E+00 0.1000000000E+01 +S 1 +1 0.3150000000E-01 0.1000000000E+01 P 3 - 1 4.7279710 0.0745976 - 2 1.1903377 0.3078467 - 3 0.3594117 0.7434568 -S 1 - 1 0.1267512 1.0000000 +1 0.4727971071E+01 0.7459757992E-01 +2 0.1190337736E+01 0.3078466771E+00 +3 0.3594116829E+00 0.7434568342E+00 P 1 - 1 0.1267512 1.0000000 -S 1 - 1 0.0315000 1.0000000 +1 0.1267512469E+00 0.1000000000E+01 P 1 - 1 0.0315000 1.0000000 +1 0.3150000000E-01 0.1000000000E+01 CARBON S 6 - 1 3047.5249000 0.0018347 - 2 457.3695100 0.0140373 - 3 103.9486900 0.0688426 - 4 29.2101550 0.2321844 - 5 9.2866630 0.4679413 - 6 3.1639270 0.3623120 +1 0.3047524880E+04 0.1834737132E-02 +2 0.4573695180E+03 0.1403732281E-01 +3 0.1039486850E+03 0.6884262226E-01 +4 0.2921015530E+02 0.2321844432E+00 +5 0.9286662960E+01 0.4679413484E+00 +6 0.3163926960E+01 0.3623119853E+00 S 3 - 1 7.8682724 -0.1193324 - 2 1.8812885 -0.1608542 - 3 0.5442493 1.1434564 +1 0.7868272350E+01 -0.1193324198E+00 +2 0.1881288540E+01 -0.1608541517E+00 +3 0.5442492580E+00 0.1143456438E+01 +S 1 +1 0.1687144782E+00 0.1000000000E+01 +S 1 +1 0.4380000000E-01 0.1000000000E+01 P 3 - 1 7.8682724 0.0689991 - 2 1.8812885 0.3164240 - 3 0.5442493 0.7443083 -S 1 - 1 0.1687144 1.0000000 +1 0.7868272350E+01 0.6899906659E-01 +2 0.1881288540E+01 0.3164239610E+00 +3 0.5442492580E+00 0.7443082909E+00 P 1 - 1 0.1687144 1.0000000 -S 1 - 1 0.0438000 1.0000000 +1 0.1687144782E+00 0.1000000000E+01 P 1 - 1 0.0438000 1.0000000 +1 0.4380000000E-01 0.1000000000E+01 NITROGEN S 6 - 1 4173.5110000 0.0018348 - 2 627.4579000 0.0139950 - 3 142.9021000 0.0685870 - 4 40.2343300 0.2322410 - 5 12.8202100 0.4690700 - 6 4.3904370 0.3604550 +1 0.4173511460E+04 0.1834772160E-02 +2 0.6274579110E+03 0.1399462700E-01 +3 0.1429020930E+03 0.6858655181E-01 +4 0.4023432930E+02 0.2322408730E+00 +5 0.1282021290E+02 0.4690699481E+00 +6 0.4390437010E+01 0.3604551991E+00 S 3 - 1 11.6263580 -0.1149610 - 2 2.7162800 -0.1691180 - 3 0.7722180 1.1458520 +1 0.1162636186E+02 -0.1149611817E+00 +2 0.2716279807E+01 -0.1691174786E+00 +3 0.7722183966E+00 0.1145851947E+01 +S 1 +1 0.2120314975E+00 0.1000000000E+01 +S 1 +1 0.6390000000E-01 0.1000000000E+01 P 3 - 1 11.6263580 0.0675800 - 2 2.7162800 0.3239070 - 3 0.7722180 0.7408950 -S 1 - 1 0.2120313 1.0000000 +1 0.1162636186E+02 0.6757974388E-01 +2 0.2716279807E+01 0.3239072959E+00 +3 0.7722183966E+00 0.7408951398E+00 P 1 - 1 0.2120313 1.0000000 -S 1 - 1 0.0639000 1.0000000 +1 0.2120314975E+00 0.1000000000E+01 P 1 - 1 0.0639000 1.0000000 +1 0.6390000000E-01 0.1000000000E+01 OXYGEN S 6 - 1 5484.6717000 0.0018311 - 2 825.2349500 0.0139501 - 3 188.0469600 0.0684451 - 4 52.9645000 0.2327143 - 5 16.8975700 0.4701930 - 6 5.7996353 0.3585209 +1 0.5484671660E+04 0.1831074430E-02 +2 0.8252349460E+03 0.1395017220E-01 +3 0.1880469580E+03 0.6844507810E-01 +4 0.5296450000E+02 0.2327143360E+00 +5 0.1689757040E+02 0.4701928980E+00 +6 0.5799635340E+01 0.3585208530E+00 S 3 - 1 15.5396160 -0.1107775 - 2 3.5999336 -0.1480263 - 3 1.0137618 1.1307670 +1 0.1553961625E+02 -0.1107775495E+00 +2 0.3599933586E+01 -0.1480262627E+00 +3 0.1013761750E+01 0.1130767015E+01 +S 1 +1 0.2700058226E+00 0.1000000000E+01 +S 1 +1 0.8450000000E-01 0.1000000000E+01 P 3 - 1 15.5396160 0.0708743 - 2 3.5999336 0.3397528 - 3 1.0137618 0.7271586 -S 1 - 1 0.2700058 1.0000000 +1 0.1553961625E+02 0.7087426823E-01 +2 0.3599933586E+01 0.3397528391E+00 +3 0.1013761750E+01 0.7271585773E+00 P 1 - 1 0.2700058 1.0000000 -S 1 - 1 0.0845000 1.0000000 +1 0.2700058226E+00 0.1000000000E+01 P 1 - 1 0.0845000 1.0000000 +1 0.8450000000E-01 0.1000000000E+01 FLUORINE S 6 - 1 7001.7130900 0.0018196169 - 2 1051.3660900 0.0139160796 - 3 239.2856900 0.0684053245 - 4 67.3974453 0.233185760 - 5 21.5199573 0.471267439 - 6 7.40310130 0.356618546 +1 0.7001713090E+04 0.1819616901E-02 +2 0.1051366090E+04 0.1391607961E-01 +3 0.2392856900E+03 0.6840532453E-01 +4 0.6739744530E+02 0.2331857601E+00 +5 0.2151995730E+02 0.4712674392E+00 +6 0.7403101300E+01 0.3566185462E+00 S 3 - 1 20.8479528 -0.1085070 - 2 4.8083083 -0.1464517 - 3 1.3440699 1.1286886 +1 0.2084795280E+02 -0.1085069751E+00 +2 0.4808308340E+01 -0.1464516581E+00 +3 0.1344069860E+01 0.1128688581E+01 +S 1 +1 0.3581513930E+00 0.1000000000E+01 +S 1 +1 0.1076000000E+00 0.1000000000E+01 P 3 - 1 20.8479528 0.0716287 - 2 4.8083083 0.3459121 - 3 1.3440699 0.7224700 -S 1 - 1 0.3581514 1.0000000 +1 0.2084795280E+02 0.7162872424E-01 +2 0.4808308340E+01 0.3459121027E+00 +3 0.1344069860E+01 0.7224699564E+00 P 1 - 1 0.3581514 1.0000000 -S 1 - 1 0.1076000 1.0000000 +1 0.3581513930E+00 0.1000000000E+01 P 1 - 1 0.1076000 1.0000000 +1 0.1076000000E+00 0.1000000000E+01 NEON S 6 - 1 8425.8515300 0.0018843481 - 2 1268.5194000 0.0143368994 - 3 289.6214140 0.0701096233 - 4 81.8590040 0.2373732660 - 5 26.2515079 0.4730071260 - 6 9.09472051 0.3484012410 +1 0.8425851530E+04 0.1884348050E-02 +2 0.1268519400E+04 0.1433689940E-01 +3 0.2896214140E+03 0.7010962331E-01 +4 0.8185900400E+02 0.2373732660E+00 +5 0.2625150790E+02 0.4730071261E+00 +6 0.9094720510E+01 0.3484012410E+00 S 3 - 1 26.5321310 -0.1071183 - 2 6.1017550 -0.1461638 - 3 1.6962715 1.1277735 +1 0.2653213100E+02 -0.1071182872E+00 +2 0.6101755010E+01 -0.1461638213E+00 +3 0.1696271530E+01 0.1127773503E+01 +S 1 +1 0.4458187000E+00 0.1000000000E+01 +S 1 +1 0.1300000000E+00 0.1000000000E+01 P 3 - 1 26.5321310 0.0719096 - 2 6.1017550 0.3495134 - 3 1.6962715 0.7199405 -S 1 - 1 0.4458187 1.0000000 +1 0.2653213100E+02 0.7190958851E-01 +2 0.6101755010E+01 0.3495133720E+00 +3 0.1696271530E+01 0.7199405121E+00 P 1 - 1 0.4458187 1.0000000 -S 1 - 1 0.1300000 1.0000000 +1 0.4458187000E+00 0.1000000000E+01 P 1 - 1 0.1300000 1.0000000 +1 0.1300000000E+00 0.1000000000E+01 SODIUM S 6 - 1 9993.2000000 0.0019377 - 2 1499.8900000 0.0148070 - 3 341.9510000 0.0727060 - 4 94.6797000 0.2526290 - 5 29.7345000 0.4932420 - 6 10.0063000 0.3131690 +1 0.9993200000E+04 0.1937659277E-02 +2 0.1499890000E+04 0.1480699448E-01 +3 0.3419510000E+03 0.7270547288E-01 +4 0.9467960000E+02 0.2526289058E+00 +5 0.2973450000E+02 0.4932418160E+00 +6 0.1000630000E+02 0.3131688832E+00 S 6 - 1 150.9630000 -0.0035421 - 2 35.5878000 -0.0439590 - 3 11.1683000 -0.1097521 - 4 3.9020100 0.1873980 - 5 1.3817700 0.6466990 - 6 0.4663820 0.3060580 -P 6 - 1 150.9630000 0.0050017 - 2 35.5878000 0.0355110 - 3 11.1683000 0.1428250 - 4 3.9020100 0.3386200 - 5 1.3817700 0.4515790 - 6 0.4663820 0.2732710 +1 0.1509630000E+03 -0.3542083504E-02 +2 0.3558780000E+02 -0.4395884348E-01 +3 0.1116830000E+02 -0.1097521086E+00 +4 0.3902010000E+01 0.1873981854E+00 +5 0.1381770000E+01 0.6466996397E+00 +6 0.4663820000E+00 0.3060583027E+00 S 3 - 1 0.4979660 -0.2485030 - 2 0.0843530 -0.1317040 - 3 0.0666350 1.2335200 +1 0.4979660000E+00 -0.2485031593E+00 +2 0.8435290000E-01 -0.1317040844E+00 +3 0.6663500000E-01 0.1233520791E+01 +S 1 +1 0.2595440000E-01 0.1000000000E+01 +S 1 +1 0.7600000000E-02 0.1000000000E+01 +P 6 +1 0.1509630000E+03 0.5001659710E-02 +2 0.3558780000E+02 0.3551089794E-01 +3 0.1116830000E+02 0.1428249917E+00 +4 0.3902010000E+01 0.3386199803E+00 +5 0.1381770000E+01 0.4515789738E+00 +6 0.4663820000E+00 0.2732709841E+00 P 3 - 1 0.4979660 -0.0230230 - 2 0.0843530 0.9503590 - 3 0.0666350 0.0598580 -S 1 - 1 0.0259544 1.0000000 +1 0.4979660000E+00 -0.2302250043E-01 +2 0.8435290000E-01 0.9503590176E+00 +3 0.6663500000E-01 0.5985790111E-01 P 1 - 1 0.0259544 1.0000000 -S 1 - 1 0.0076000 1.0000000 +1 0.2595440000E-01 0.1000000000E+01 P 1 - 1 0.0076000 1.0000000 +1 0.7600000000E-02 0.1000000000E+01 MAGNESIUM S 6 - 1 11722.8000000 0.0019778 - 2 1759.9300000 0.0151140 - 3 400.8460000 0.0739110 - 4 112.8070000 0.2491910 - 5 35.9997000 0.4879280 - 6 12.1828000 0.3196620 +1 0.1172280000E+05 0.1977829317E-02 +2 0.1759930000E+04 0.1511399478E-01 +3 0.4008460000E+03 0.7391077448E-01 +4 0.1128070000E+03 0.2491909140E+00 +5 0.3599970000E+02 0.4879278316E+00 +6 0.1218280000E+02 0.3196618896E+00 S 6 - 1 189.1800000 -0.0032372 - 2 45.2119000 -0.0410080 - 3 14.3563000 -0.1126000 - 4 5.1388600 0.1486330 - 5 1.9065200 0.6164970 - 6 0.7058870 0.3648290 -P 6 - 1 189.1800000 0.0049281 - 2 45.2119000 0.0349890 - 3 14.3563000 0.1407250 - 4 5.1388600 0.3336420 - 5 1.9065200 0.4449400 - 6 0.7058870 0.2692540 +1 0.1891800000E+03 -0.3237170471E-02 +2 0.4521190000E+02 -0.4100790597E-01 +3 0.1435630000E+02 -0.1126000164E+00 +4 0.5138860000E+01 0.1486330216E+00 +5 0.1906520000E+01 0.6164970898E+00 +6 0.7058870000E+00 0.3648290531E+00 S 3 - 1 0.9293400 -0.2122900 - 2 0.2690350 -0.1079850 - 3 0.1173790 1.1758400 +1 0.9293400000E+00 -0.2122908985E+00 +2 0.2690350000E+00 -0.1079854570E+00 +3 0.1173790000E+00 0.1175844977E+01 +S 1 +1 0.4210610000E-01 0.1000000000E+01 +S 1 +1 0.1460000000E-01 0.1000000000E+01 +P 6 +1 0.1891800000E+03 0.4928129921E-02 +2 0.4521190000E+02 0.3498879944E-01 +3 0.1435630000E+02 0.1407249977E+00 +4 0.5138860000E+01 0.3336419947E+00 +5 0.1906520000E+01 0.4449399929E+00 +6 0.7058870000E+00 0.2692539957E+00 P 3 - 1 0.9293400 -0.0224190 - 2 0.2690350 0.1922700 - 3 0.1173790 0.8461810 -S 1 - 1 0.0421061 1.0000000 +1 0.9293400000E+00 -0.2241918123E-01 +2 0.2690350000E+00 0.1922708390E+00 +3 0.1173790000E+00 0.8461802916E+00 P 1 - 1 0.0421061 1.0000000 -S 1 - 1 0.0146000 1.0000000 +1 0.4210610000E-01 0.1000000000E+01 P 1 - 1 0.0146000 1.0000000 +1 0.1460000000E-01 0.1000000000E+01 ALUMINUM S 6 - 1 13983.1000000 0.00194267 - 2 2098.7500000 0.0148599 - 3 477.7050000 0.0728494 - 4 134.3600000 0.2468300 - 5 42.8709000 0.4872580 - 6 14.5189000 0.3234960 +1 0.1398310000E+05 0.1942669947E-02 +2 0.2098750000E+04 0.1485989959E-01 +3 0.4777050000E+03 0.7284939800E-01 +4 0.1343600000E+03 0.2468299932E+00 +5 0.4287090000E+02 0.4872579866E+00 +6 0.1451890000E+02 0.3234959911E+00 S 6 - 1 239.6680000 -0.0029262 - 2 57.4419000 -0.0374080 - 3 18.2859000 -0.1144870 - 4 6.5991400 0.1156350 - 5 2.4904900 0.6125950 - 6 0.9445400 0.3937990 -P 6 - 1 239.6680000 0.0046029 - 2 57.4419000 0.0331990 - 3 18.2859000 0.1362820 - 4 6.5991400 0.3304760 - 5 2.4904900 0.4491460 - 6 0.9445400 0.2657040 +1 0.2396680000E+03 -0.2926190028E-02 +2 0.5744190000E+02 -0.3740830036E-01 +3 0.1828590000E+02 -0.1144870011E+00 +4 0.6599140000E+01 0.1156350011E+00 +5 0.2490490000E+01 0.6125950058E+00 +6 0.9445450000E+00 0.3937990037E+00 S 3 - 1 1.2779000 -0.2276060 - 2 0.3975900 0.0014458 - 3 0.1600950 1.0927900 +1 0.1277900000E+01 -0.2276069245E+00 +2 0.3975900000E+00 0.1445835873E-02 +3 0.1600950000E+00 0.1092794439E+01 +S 1 +1 0.5565770000E-01 0.1000000000E+01 +S 1 +1 0.3180000000E-01 0.1000000000E+01 +P 6 +1 0.2396680000E+03 0.4602845582E-02 +2 0.5744190000E+02 0.3319896813E-01 +3 0.1828590000E+02 0.1362818692E+00 +4 0.6599140000E+01 0.3304756828E+00 +5 0.2490490000E+01 0.4491455689E+00 +6 0.9445450000E+00 0.2657037450E+00 P 3 - 1 1.2779000 -0.0175130 - 2 0.3975900 0.2445330 - 3 0.1600950 0.8049340 -S 1 - 1 0.0556577 1.0000000 +1 0.1277900000E+01 -0.1751260189E-01 +2 0.3975900000E+00 0.2445330264E+00 +3 0.1600950000E+00 0.8049340867E+00 P 1 - 1 0.0556577 1.0000000 -S 1 - 1 0.0318000 1.0000000 +1 0.5565770000E-01 0.1000000000E+01 P 1 - 1 0.0318000 1.0000000 +1 0.3180000000E-01 0.1000000000E+01 SILICON S 6 - 1 16115.9000000 0.00195948 - 2 2425.5800000 0.01492880 - 3 553.8670000 0.07284780 - 4 156.3400000 0.24613000 - 5 50.0683000 0.48591400 - 6 17.0178000 0.32500200 +1 0.1611590000E+05 0.1959480216E-02 +2 0.2425580000E+04 0.1492880164E-01 +3 0.5538670000E+03 0.7284780801E-01 +4 0.1563400000E+03 0.2461300271E+00 +5 0.5006830000E+02 0.4859140535E+00 +6 0.1701780000E+02 0.3250020358E+00 S 6 - 1 292.7180000 -0.0027809 - 2 69.8731000 -0.0357146 - 3 22.3363000 -0.1149850 - 4 8.1503900 0.0935634 - 5 3.1345800 0.6030170 - 6 1.2254300 0.4189590 -P 6 - 1 292.7180000 0.0044383 - 2 69.8731000 0.0326679 - 3 22.3363000 0.1347210 - 4 8.1503900 0.3286780 - 5 3.1345800 0.4496400 - 6 1.2254300 0.2613720 +1 0.2927180000E+03 -0.2780941415E-02 +2 0.6987310000E+02 -0.3571461817E-01 +3 0.2233630000E+02 -0.1149850585E+00 +4 0.8150390000E+01 0.9356344760E-01 +5 0.3134580000E+01 0.6030173068E+00 +6 0.1225430000E+01 0.4189592131E+00 S 3 - 1 1.7273800 -0.2446300 - 2 0.5729220 0.0043157 - 3 0.2221920 1.0981800 +1 0.1727380000E+01 -0.2446310042E+00 +2 0.5729220000E+00 0.4315737717E-02 +3 0.2221920000E+00 0.1098184508E+01 +S 1 +1 0.7783690000E-01 0.1000000000E+01 +S 1 +1 0.3310000000E-01 0.1000000000E+01 +P 6 +1 0.2927180000E+03 0.4438264521E-02 +2 0.6987310000E+02 0.3266793328E-01 +3 0.2233630000E+02 0.1347211372E+00 +4 0.8150390000E+01 0.3286783348E+00 +5 0.3134580000E+01 0.4496404580E+00 +6 0.1225430000E+01 0.2613722662E+00 P 3 - 1 1.7273800 -0.0177951 - 2 0.5729220 0.2535390 - 3 0.2221920 0.8006690 -S 1 - 1 0.0778369 1.0000000 +1 0.1727380000E+01 -0.1779510605E-01 +2 0.5729220000E+00 0.2535390863E+00 +3 0.2221920000E+00 0.8006692724E+00 P 1 - 1 0.0778369 1.0000000 -S 1 - 1 0.0331000 1.0000000 +1 0.7783690000E-01 0.1000000000E+01 P 1 - 1 0.0331000 1.0000000 +1 0.3310000000E-01 0.1000000000E+01 PHOSPHORUS S 6 - 1 19413.3000000 0.0018516 - 2 2909.4200000 0.0142062 - 3 661.3640000 0.0699995 - 4 185.7590000 0.2400790 - 5 59.1943000 0.4847620 - 6 20.0310000 0.3352000 +1 0.1941330000E+05 0.1851598923E-02 +2 0.2909420000E+04 0.1420619174E-01 +3 0.6613640000E+03 0.6999945928E-01 +4 0.1857590000E+03 0.2400788603E+00 +5 0.5919430000E+02 0.4847617180E+00 +6 0.2003100000E+02 0.3351998050E+00 S 6 - 1 339.4780000 -0.0027822 - 2 81.0101000 -0.0360499 - 3 25.8780000 -0.1166310 - 4 9.4522100 0.0968328 - 5 3.6656600 0.6144180 - 6 1.4674600 0.4037980 -P 6 - 1 339.4780000 0.0045646 - 2 81.0101000 0.0336936 - 3 25.8780000 0.1397550 - 4 9.4522100 0.3393620 - 5 3.6656600 0.4509210 - 6 1.4674600 0.2385860 +1 0.3394780000E+03 -0.2782170105E-02 +2 0.8101010000E+02 -0.3604990135E-01 +3 0.2587800000E+02 -0.1166310044E+00 +4 0.9452210000E+01 0.9683280364E-01 +5 0.3665660000E+01 0.6144180231E+00 +6 0.1467460000E+01 0.4037980152E+00 S 3 - 1 2.1562300 -0.2529230 - 2 0.7489970 0.0328517 - 3 0.2831450 1.0812500 +1 0.2156230000E+01 -0.2529241139E+00 +2 0.7489970000E+00 0.3285184468E-01 +3 0.2831450000E+00 0.1081254762E+01 +S 1 +1 0.9983170000E-01 0.1000000000E+01 +S 1 +1 0.3480000000E-01 0.1000000000E+01 +P 6 +1 0.3394780000E+03 0.4564616191E-02 +2 0.8101010000E+02 0.3369357188E-01 +3 0.2587800000E+02 0.1397548834E+00 +4 0.9452210000E+01 0.3393617168E+00 +5 0.3665660000E+01 0.4509206237E+00 +6 0.1467460000E+01 0.2385858009E+00 P 3 - 1 2.1562300 -0.0177653 - 2 0.7489970 0.2740580 - 3 0.2831450 0.7854210 -S 1 - 1 0.0998317 1.0000000 +1 0.2156230000E+01 -0.1776531273E-01 +2 0.7489970000E+00 0.2740581964E+00 +3 0.2831450000E+00 0.7854215630E+00 P 1 - 1 0.0998317 1.0000000 -S 1 - 1 0.0348000 1.0000000 +1 0.9983170000E-01 0.1000000000E+01 P 1 - 1 0.0348000 1.0000000 +1 0.3480000000E-01 0.1000000000E+01 SULFUR S 6 - 1 21917.1000000 0.0018690 - 2 3301.4900000 0.0142300 - 3 754.1460000 0.0696960 - 4 212.7110000 0.2384870 - 5 67.9896000 0.4833070 - 6 23.0515000 0.3380740 +1 0.2191710000E+05 0.1869240849E-02 +2 0.3301490000E+04 0.1423030646E-01 +3 0.7541460000E+03 0.6969623166E-01 +4 0.2127110000E+03 0.2384871083E+00 +5 0.6798960000E+02 0.4833072195E+00 +6 0.2305150000E+02 0.3380741536E+00 S 6 - 1 423.7350000 -0.0023767 - 2 100.7100000 -0.0316930 - 3 32.1599000 -0.1133170 - 4 11.8079000 0.0560900 - 5 4.6311000 0.5922550 - 6 1.8702500 0.4550060 -P 6 - 1 423.7350000 0.0040610 - 2 100.7100000 0.0306810 - 3 32.1599000 0.1304520 - 4 11.8079000 0.3272050 - 5 4.6311000 0.4528510 - 6 1.8702500 0.2560420 +1 0.4237350000E+03 -0.2376770499E-02 +2 0.1007100000E+03 -0.3169300665E-01 +3 0.3215990000E+02 -0.1133170238E+00 +4 0.1180790000E+02 0.5609001177E-01 +5 0.4631100000E+01 0.5922551243E+00 +6 0.1870250000E+01 0.4550060955E+00 S 3 - 1 2.6158400 -0.2503740 - 2 0.9221670 0.0669570 - 3 0.3412870 1.0545100 +1 0.2615840000E+01 -0.2503731142E+00 +2 0.9221670000E+00 0.6695676310E-01 +3 0.3412870000E+00 0.1054506269E+01 +S 1 +1 0.1171670000E+00 0.1000000000E+01 +S 1 +1 0.4050000000E-01 0.1000000000E+01 +P 6 +1 0.4237350000E+03 0.4061009982E-02 +2 0.1007100000E+03 0.3068129986E-01 +3 0.3215990000E+02 0.1304519994E+00 +4 0.1180790000E+02 0.3272049985E+00 +5 0.4631100000E+01 0.4528509980E+00 +6 0.1870250000E+01 0.2560419989E+00 P 3 - 1 2.6158400 -0.0145110 - 2 0.9221670 0.3102630 - 3 0.3412870 0.7544830 -S 1 - 1 0.1171670 1.0000000 +1 0.2615840000E+01 -0.1451048955E-01 +2 0.9221670000E+00 0.3102627765E+00 +3 0.3412870000E+00 0.7544824565E+00 P 1 - 1 0.1171670 1.0000000 -S 1 - 1 0.0405000 1.0000000 +1 0.1171670000E+00 0.1000000000E+01 P 1 - 1 0.0405000 1.0000000 +1 0.4050000000E-01 0.1000000000E+01 CHLORINE S 6 - 1 25180.1000000 0.0018330 - 2 3780.3500000 0.0140340 - 3 860.4740000 0.0690970 - 4 242.1450000 0.2374520 - 5 77.3349000 0.4830340 - 6 26.2470000 0.3398560 +1 0.2518010000E+05 0.1832959848E-02 +2 0.3780350000E+04 0.1403419883E-01 +3 0.8604740000E+03 0.6909739426E-01 +4 0.2421450000E+03 0.2374519803E+00 +5 0.7733490000E+02 0.4830339599E+00 +6 0.2624700000E+02 0.3398559718E+00 S 6 - 1 491.7650000 -0.0022974 - 2 116.9840000 -0.0307140 - 3 37.4153000 -0.1125280 - 4 13.7834000 0.0450160 - 5 5.4521500 0.5893530 - 6 2.2258800 0.4652060 -P 6 - 1 491.7650000 0.0039894 - 2 116.9840000 0.0303180 - 3 37.4153000 0.1298800 - 4 13.7834000 0.3279510 - 5 5.4521500 0.4535270 - 6 2.2258800 0.2521540 +1 0.4917650000E+03 -0.2297391417E-02 +2 0.1169840000E+03 -0.3071371894E-01 +3 0.3741530000E+02 -0.1125280694E+00 +4 0.1378340000E+02 0.4501632776E-01 +5 0.5452150000E+01 0.5893533634E+00 +6 0.2225880000E+01 0.4652062868E+00 S 3 - 1 3.1864900 -0.2518300 - 2 1.1442700 0.0615890 - 3 0.4203770 1.0601800 +1 0.3186490000E+01 -0.2518280280E+00 +2 0.1144270000E+01 0.6158925141E-01 +3 0.4203770000E+00 0.1060184328E+01 +S 1 +1 0.1426570000E+00 0.1000000000E+01 +S 1 +1 0.4830000000E-01 0.1000000000E+01 +P 6 +1 0.4917650000E+03 0.3989400879E-02 +2 0.1169840000E+03 0.3031770668E-01 +3 0.3741530000E+02 0.1298800286E+00 +4 0.1378340000E+02 0.3279510723E+00 +5 0.5452150000E+01 0.4535271000E+00 +6 0.2225880000E+01 0.2521540556E+00 P 3 - 1 3.1864900 -0.0142990 - 2 1.1442700 0.3235720 - 3 0.4203770 0.7435070 -S 1 - 1 0.1426570 1.0000000 +1 0.3186490000E+01 -0.1429931472E-01 +2 0.1144270000E+01 0.3235723331E+00 +3 0.4203770000E+00 0.7435077653E+00 P 1 - 1 0.1426570 1.0000000 -S 1 - 1 0.0483000 1.0000000 +1 0.1426570000E+00 0.1000000000E+01 P 1 - 1 0.0483000 1.0000000 +1 0.4830000000E-01 0.1000000000E+01 ARGON S 6 - 1 28348.3000000 0.00182526 - 2 4257.6200000 0.01396860 - 3 969.8570000 0.06870730 - 4 273.2630000 0.23620400 - 5 87.3695000 0.48221400 - 6 29.6867000 0.34204300 +1 0.2834830000E+05 0.1825260192E-02 +2 0.4257620000E+04 0.1396860147E-01 +3 0.9698570000E+03 0.6870730723E-01 +4 0.2732630000E+03 0.2362040249E+00 +5 0.8736950000E+02 0.4822140508E+00 +6 0.2968670000E+02 0.3420430360E+00 S 6 - 1 575.8910000 -0.0021597 - 2 136.8160000 -0.0290775 - 3 43.8098000 -0.1108270 - 4 16.2094000 0.0276999 - 5 6.4608400 0.5776130 - 6 2.6511400 0.4886880 -P 6 - 1 575.8910000 0.0038066 - 2 136.8160000 0.0292305 - 3 43.8098000 0.1264670 - 4 16.2094000 0.3235100 - 5 6.4608400 0.4548960 - 6 2.6511400 0.2566300 +1 0.5758910000E+03 -0.2159720895E-02 +2 0.1368160000E+03 -0.2907751206E-01 +3 0.4380980000E+02 -0.1108270460E+00 +4 0.1620940000E+02 0.2769991148E-01 +5 0.6460840000E+01 0.5776132395E+00 +6 0.2651140000E+01 0.4886882026E+00 S 3 - 1 3.8602800 -0.2555920 - 2 1.4137300 0.0378066 - 3 0.5166460 1.0805600 +1 0.3860280000E+01 -0.2555929604E+00 +2 0.1413730000E+01 0.3780674206E-01 +3 0.5166460000E+00 0.1080564060E+01 +S 1 +1 0.1738880000E+00 0.1000000000E+01 +S 1 +1 0.6000000000E-01 0.1000000000E+01 +P 6 +1 0.5758910000E+03 0.3806649842E-02 +2 0.1368160000E+03 0.2923049879E-01 +3 0.4380980000E+02 0.1264669948E+00 +4 0.1620940000E+02 0.3235099866E+00 +5 0.6460840000E+01 0.4548959811E+00 +6 0.2651140000E+01 0.2566299894E+00 P 3 - 1 3.8602800 -0.0159197 - 2 1.4137300 0.3246460 - 3 0.5166460 0.7439900 -S 1 - 1 0.1738880 1.0000000 +1 0.3860280000E+01 -0.1591969040E-01 +2 0.1413730000E+01 0.3246458042E+00 +3 0.5166460000E+00 0.7439895512E+00 P 1 - 1 0.1738880 1.0000000 -S 1 - 1 0.0600000 1.0000000 +1 0.1738880000E+00 0.1000000000E+01 P 1 - 1 0.0600000 1.0000000 - -POTASSIUM -S 6 - 1 31594.4200000 1.828010E-03 - 2 4744.3300000 1.399403E-02 - 3 1080.4190000 6.887129E-02 - 4 304.2338000 2.369760E-01 - 5 97.2458600 4.829040E-01 - 6 33.0249500 3.404795E-01 -S 6 - 1 622.7625000 -0.0025030 - 2 147.8839000 -0.0331555 - 3 47.3273500 -0.1226387 - 4 17.5149500 0.0535364 - 5 6.9227220 0.6193860 - 6 2.7682770 0.4345878 -P 6 - 1 622.7625000 0.0040946 - 2 147.8839000 0.0314520 - 3 47.3273500 0.1351558 - 4 17.5149500 0.3390500 - 5 6.9227220 0.4629455 - 6 2.7682770 0.2242638 -S 6 - 1 11.8480200 0.0127769 - 2 4.0792110 0.2098767 - 3 1.7634810 -0.0030953 - 4 0.7889270 -0.5593884 - 5 0.3503870 -0.5134760 - 6 0.1463440 -0.0659803 -P 6 - 1 11.8480200 -0.0122138 - 2 4.0792110 -0.0069005 - 3 1.7634810 0.2007466 - 4 0.7889270 0.4281332 - 5 0.3503870 0.3970156 - 6 0.1463440 0.1104718 -S 3 - 1 0.7168010 -0.0523777 - 2 0.2337410 -0.2798503 - 3 0.0386750 1.1415470 -P 3 - 1 0.7168010 0.0316430 - 2 0.2337410 -0.0404616 - 3 0.0386750 1.0120290 -S 1 - 1 0.0165210 1.0000000 -P 1 - 1 0.0165210 1.0000000 -S 1 - 1 0.0047000 1.0000000 -P 1 - 1 0.0047000 1.0000000 - -CALCIUM -S 6 - 1 35264.8600000 1.813501E-03 - 2 5295.5030000 1.388493E-02 - 3 1206.0200000 6.836162E-02 - 4 339.6839000 2.356188E-01 - 5 108.6264000 4.820639E-01 - 6 36.9210300 3.429819E-01 -S 6 - 1 706.3096000 0.0024482 - 2 167.8187000 0.0324150 - 3 53.8255800 0.1226219 - 4 20.0163800 -0.0431696 - 5 7.9702790 -0.6126995 - 6 3.2120590 -0.4487540 -P 6 - 1 706.3096000 0.0040204 - 2 167.8187000 0.0310060 - 3 53.8255800 0.1337279 - 4 20.0163800 0.3367983 - 5 7.9702790 0.4631281 - 6 3.2120590 0.2257532 -S 6 - 1 14.1951800 0.0108450 - 2 4.8808280 0.2088333 - 3 2.1603900 0.0315034 - 4 0.9878990 -0.5526518 - 5 0.4495170 -0.5437997 - 6 0.1873870 -0.0666934 -P 6 - 1 14.1951800 -0.0128962 - 2 4.8808280 -0.0102520 - 3 2.1603900 0.1959781 - 4 0.9878990 0.4357933 - 5 0.4495170 0.3996452 - 6 0.1873870 0.0971364 -S 3 - 1 1.0322710 -0.0443972 - 2 0.3811710 -0.3284563 - 3 0.0651310 1.1630100 -P 3 - 1 1.0322710 -0.4298621 - 2 0.3811710 0.0069358 - 3 0.0651310 0.9705933 -S 1 - 1 0.0260100 1.0000000 -P 1 - 1 0.0260100 1.0000000 -S 1 - 1 0.0071000 1.0000000 -P 1 - 1 0.0071000 1.0000000 - - +1 0.6000000000E-01 0.1000000000E+01 +$END \ No newline at end of file diff --git a/data/basis/6-31++g_star b/data/basis/6-31++g_star index 663f7af8..b5fc5e74 100644 --- a/data/basis/6-31++g_star +++ b/data/basis/6-31++g_star @@ -1,655 +1,579 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-31++G* +! Description: 6-31G + diffuse functions on all atoms, polarization on +! heavy atoms +! Role: orbital +! Version: 1 (Data from Gaussian 09/GAMESS) +!---------------------------------------------------------------------- + + +$DATA + +HYDROGEN +S 3 +1 0.1873113696E+02 0.3349460434E-01 +2 0.2825394365E+01 0.2347269535E+00 +3 0.6401216923E+00 0.8137573261E+00 +S 1 +1 0.1612777588E+00 1.0000000 +S 1 +1 0.3600000000E-01 0.1000000000E+01 + +HELIUM +S 3 +1 0.3842163400E+02 0.4013973935E-01 +2 0.5778030000E+01 0.2612460970E+00 +3 0.1241774000E+01 0.7931846246E+00 +S 1 +1 0.2979640000E+00 1.0000000 +S 1 +1 0.8600000000E-01 0.1000000000E+01 + LITHIUM S 6 - 1 642.4189200 0.0021426 - 2 96.7985150 0.0162089 - 3 22.0911210 0.0773156 - 4 6.2010703 0.2457860 - 5 1.9351177 0.4701890 - 6 0.6367358 0.3454708 +1 0.6424189150E+03 0.2142607810E-02 +2 0.9679851530E+02 0.1620887150E-01 +3 0.2209112120E+02 0.7731557250E-01 +4 0.6201070250E+01 0.2457860520E+00 +5 0.1935117680E+01 0.4701890040E+00 +6 0.6367357890E+00 0.3454708450E+00 S 3 - 1 2.3249184 -0.0350917 - 2 0.6324306 -0.1912328 - 3 0.0790534 1.0839878 +1 0.2324918408E+01 -0.3509174574E-01 +2 0.6324303556E+00 -0.1912328431E+00 +3 0.7905343475E-01 0.1083987795E+01 +S 1 +1 0.3596197175E-01 0.1000000000E+01 +S 1 +1 0.7400000000E-02 0.1000000000E+01 P 3 - 1 2.3249184 0.0089415 - 2 0.6324306 0.1410095 - 3 0.0790534 0.9453637 -S 1 - 1 0.0359620 1.0000000 +1 0.2324918408E+01 0.8941508043E-02 +2 0.6324303556E+00 0.1410094640E+00 +3 0.7905343475E-01 0.9453636953E+00 P 1 - 1 0.0359620 1.0000000 -S 1 - 1 0.0074000 1.0000000 +1 0.3596197175E-01 0.1000000000E+01 P 1 - 1 0.0074000 1.0000000 +1 0.7400000000E-02 0.1000000000E+01 D 1 - 1 0.2000000 1.0000000 +1 0.2000000000E+00 1.0000000 BERYLLIUM S 6 - 1 1264.5857000 0.0019448 - 2 189.9368100 0.0148351 - 3 43.1590890 0.0720906 - 4 12.0986630 0.2371542 - 5 3.8063232 0.4691987 - 6 1.2728903 0.3565202 +1 0.1264585690E+04 0.1944757590E-02 +2 0.1899368060E+03 0.1483505200E-01 +3 0.4315908900E+02 0.7209054629E-01 +4 0.1209866270E+02 0.2371541500E+00 +5 0.3806323220E+01 0.4691986519E+00 +6 0.1272890300E+01 0.3565202279E+00 S 3 - 1 3.1964631 -0.1126487 - 2 0.7478133 -0.2295064 - 3 0.2199663 1.1869167 +1 0.3196463098E+01 -0.1126487285E+00 +2 0.7478133038E+00 -0.2295064079E+00 +3 0.2199663302E+00 0.1186916764E+01 +S 1 +1 0.8230990070E-01 0.1000000000E+01 +S 1 +1 0.2070000000E-01 0.1000000000E+01 P 3 - 1 3.1964631 0.0559802 - 2 0.7478133 0.2615506 - 3 0.2199663 0.7939723 -S 1 - 1 0.0823099 1.0000000 +1 0.3196463098E+01 0.5598019980E-01 +2 0.7478133038E+00 0.2615506110E+00 +3 0.2199663302E+00 0.7939723389E+00 P 1 - 1 0.0823099 1.0000000 -S 1 - 1 0.0207000 1.0000000 +1 0.8230990070E-01 0.1000000000E+01 P 1 - 1 0.0207000 1.0000000 +1 0.2070000000E-01 0.1000000000E+01 D 1 - 1 0.4000000 1.0000000 +1 0.4000000000E+00 1.0000000 BORON S 6 - 1 2068.8823000 0.0018663 - 2 310.6495700 0.0142515 - 3 70.6830330 0.0695516 - 4 19.8610800 0.2325729 - 5 6.2993048 0.4670787 - 6 2.1270270 0.3634314 +1 0.2068882250E+04 0.1866274590E-02 +2 0.3106495700E+03 0.1425148170E-01 +3 0.7068303300E+02 0.6955161850E-01 +4 0.1986108030E+02 0.2325729330E+00 +5 0.6299304840E+01 0.4670787120E+00 +6 0.2127026970E+01 0.3634314400E+00 S 3 - 1 4.7279710 -0.1303938 - 2 1.1903377 -0.1307889 - 3 0.3594117 1.1309444 +1 0.4727971071E+01 -0.1303937974E+00 +2 0.1190337736E+01 -0.1307889514E+00 +3 0.3594116829E+00 0.1130944484E+01 +S 1 +1 0.1267512469E+00 0.1000000000E+01 +S 1 +1 0.3150000000E-01 0.1000000000E+01 P 3 - 1 4.7279710 0.0745976 - 2 1.1903377 0.3078467 - 3 0.3594117 0.7434568 -S 1 - 1 0.1267512 1.0000000 +1 0.4727971071E+01 0.7459757992E-01 +2 0.1190337736E+01 0.3078466771E+00 +3 0.3594116829E+00 0.7434568342E+00 P 1 - 1 0.1267512 1.0000000 -S 1 - 1 0.0315000 1.0000000 +1 0.1267512469E+00 0.1000000000E+01 P 1 - 1 0.0315000 1.0000000 +1 0.3150000000E-01 0.1000000000E+01 D 1 - 1 0.6000000 1.0000000 +1 0.6000000000E+00 1.0000000 CARBON S 6 - 1 3047.5249000 0.0018347 - 2 457.3695100 0.0140373 - 3 103.9486900 0.0688426 - 4 29.2101550 0.2321844 - 5 9.2866630 0.4679413 - 6 3.1639270 0.3623120 +1 0.3047524880E+04 0.1834737132E-02 +2 0.4573695180E+03 0.1403732281E-01 +3 0.1039486850E+03 0.6884262226E-01 +4 0.2921015530E+02 0.2321844432E+00 +5 0.9286662960E+01 0.4679413484E+00 +6 0.3163926960E+01 0.3623119853E+00 S 3 - 1 7.8682724 -0.1193324 - 2 1.8812885 -0.1608542 - 3 0.5442493 1.1434564 +1 0.7868272350E+01 -0.1193324198E+00 +2 0.1881288540E+01 -0.1608541517E+00 +3 0.5442492580E+00 0.1143456438E+01 +S 1 +1 0.1687144782E+00 0.1000000000E+01 +S 1 +1 0.4380000000E-01 0.1000000000E+01 P 3 - 1 7.8682724 0.0689991 - 2 1.8812885 0.3164240 - 3 0.5442493 0.7443083 -S 1 - 1 0.1687144 1.0000000 +1 0.7868272350E+01 0.6899906659E-01 +2 0.1881288540E+01 0.3164239610E+00 +3 0.5442492580E+00 0.7443082909E+00 P 1 - 1 0.1687144 1.0000000 -S 1 - 1 0.0438000 1.0000000 +1 0.1687144782E+00 0.1000000000E+01 P 1 - 1 0.0438000 1.0000000 +1 0.4380000000E-01 0.1000000000E+01 D 1 - 1 0.8000000 1.0000000 +1 0.8000000000E+00 1.0000000 NITROGEN S 6 - 1 4173.5110000 0.0018348 - 2 627.4579000 0.0139950 - 3 142.9021000 0.0685870 - 4 40.2343300 0.2322410 - 5 12.8202100 0.4690700 - 6 4.3904370 0.3604550 +1 0.4173511460E+04 0.1834772160E-02 +2 0.6274579110E+03 0.1399462700E-01 +3 0.1429020930E+03 0.6858655181E-01 +4 0.4023432930E+02 0.2322408730E+00 +5 0.1282021290E+02 0.4690699481E+00 +6 0.4390437010E+01 0.3604551991E+00 S 3 - 1 11.6263580 -0.1149610 - 2 2.7162800 -0.1691180 - 3 0.7722180 1.1458520 +1 0.1162636186E+02 -0.1149611817E+00 +2 0.2716279807E+01 -0.1691174786E+00 +3 0.7722183966E+00 0.1145851947E+01 +S 1 +1 0.2120314975E+00 0.1000000000E+01 +S 1 +1 0.6390000000E-01 0.1000000000E+01 P 3 - 1 11.6263580 0.0675800 - 2 2.7162800 0.3239070 - 3 0.7722180 0.7408950 -S 1 - 1 0.2120313 1.0000000 +1 0.1162636186E+02 0.6757974388E-01 +2 0.2716279807E+01 0.3239072959E+00 +3 0.7722183966E+00 0.7408951398E+00 P 1 - 1 0.2120313 1.0000000 -S 1 - 1 0.0639000 1.0000000 +1 0.2120314975E+00 0.1000000000E+01 P 1 - 1 0.0639000 1.0000000 +1 0.6390000000E-01 0.1000000000E+01 D 1 - 1 0.8000000 1.0000000 +1 0.8000000000E+00 1.0000000 OXYGEN S 6 - 1 5484.6717000 0.0018311 - 2 825.2349500 0.0139501 - 3 188.0469600 0.0684451 - 4 52.9645000 0.2327143 - 5 16.8975700 0.4701930 - 6 5.7996353 0.3585209 +1 0.5484671660E+04 0.1831074430E-02 +2 0.8252349460E+03 0.1395017220E-01 +3 0.1880469580E+03 0.6844507810E-01 +4 0.5296450000E+02 0.2327143360E+00 +5 0.1689757040E+02 0.4701928980E+00 +6 0.5799635340E+01 0.3585208530E+00 S 3 - 1 15.5396160 -0.1107775 - 2 3.5999336 -0.1480263 - 3 1.0137618 1.1307670 +1 0.1553961625E+02 -0.1107775495E+00 +2 0.3599933586E+01 -0.1480262627E+00 +3 0.1013761750E+01 0.1130767015E+01 +S 1 +1 0.2700058226E+00 0.1000000000E+01 +S 1 +1 0.8450000000E-01 0.1000000000E+01 P 3 - 1 15.5396160 0.0708743 - 2 3.5999336 0.3397528 - 3 1.0137618 0.7271586 -S 1 - 1 0.2700058 1.0000000 +1 0.1553961625E+02 0.7087426823E-01 +2 0.3599933586E+01 0.3397528391E+00 +3 0.1013761750E+01 0.7271585773E+00 P 1 - 1 0.2700058 1.0000000 -S 1 - 1 0.0845000 1.0000000 +1 0.2700058226E+00 0.1000000000E+01 P 1 - 1 0.0845000 1.0000000 +1 0.8450000000E-01 0.1000000000E+01 D 1 - 1 0.8000000 1.0000000 +1 0.8000000000E+00 1.0000000 FLUORINE S 6 - 1 7001.7130900 0.0018196169 - 2 1051.3660900 0.0139160796 - 3 239.2856900 0.0684053245 - 4 67.3974453 0.233185760 - 5 21.5199573 0.471267439 - 6 7.40310130 0.356618546 +1 0.7001713090E+04 0.1819616901E-02 +2 0.1051366090E+04 0.1391607961E-01 +3 0.2392856900E+03 0.6840532453E-01 +4 0.6739744530E+02 0.2331857601E+00 +5 0.2151995730E+02 0.4712674392E+00 +6 0.7403101300E+01 0.3566185462E+00 S 3 - 1 20.8479528 -0.1085070 - 2 4.8083083 -0.1464517 - 3 1.3440699 1.1286886 +1 0.2084795280E+02 -0.1085069751E+00 +2 0.4808308340E+01 -0.1464516581E+00 +3 0.1344069860E+01 0.1128688581E+01 +S 1 +1 0.3581513930E+00 0.1000000000E+01 +S 1 +1 0.1076000000E+00 0.1000000000E+01 P 3 - 1 20.8479528 0.0716287 - 2 4.8083083 0.3459121 - 3 1.3440699 0.7224700 -S 1 - 1 0.3581514 1.0000000 +1 0.2084795280E+02 0.7162872424E-01 +2 0.4808308340E+01 0.3459121027E+00 +3 0.1344069860E+01 0.7224699564E+00 P 1 - 1 0.3581514 1.0000000 -S 1 - 1 0.1076000 1.0000000 +1 0.3581513930E+00 0.1000000000E+01 P 1 - 1 0.1076000 1.0000000 +1 0.1076000000E+00 0.1000000000E+01 D 1 - 1 0.8000000 1.0000000 +1 0.8000000000E+00 1.0000000 NEON S 6 - 1 8425.8515300 0.0018843481 - 2 1268.5194000 0.0143368994 - 3 289.6214140 0.0701096233 - 4 81.8590040 0.2373732660 - 5 26.2515079 0.4730071260 - 6 9.09472051 0.3484012410 +1 0.8425851530E+04 0.1884348050E-02 +2 0.1268519400E+04 0.1433689940E-01 +3 0.2896214140E+03 0.7010962331E-01 +4 0.8185900400E+02 0.2373732660E+00 +5 0.2625150790E+02 0.4730071261E+00 +6 0.9094720510E+01 0.3484012410E+00 S 3 - 1 26.5321310 -0.1071183 - 2 6.1017550 -0.1461638 - 3 1.6962715 1.1277735 +1 0.2653213100E+02 -0.1071182872E+00 +2 0.6101755010E+01 -0.1461638213E+00 +3 0.1696271530E+01 0.1127773503E+01 +S 1 +1 0.4458187000E+00 0.1000000000E+01 +S 1 +1 0.1300000000E+00 0.1000000000E+01 P 3 - 1 26.5321310 0.0719096 - 2 6.1017550 0.3495134 - 3 1.6962715 0.7199405 -S 1 - 1 0.4458187 1.0000000 +1 0.2653213100E+02 0.7190958851E-01 +2 0.6101755010E+01 0.3495133720E+00 +3 0.1696271530E+01 0.7199405121E+00 P 1 - 1 0.4458187 1.0000000 -S 1 - 1 0.1300000 1.0000000 +1 0.4458187000E+00 0.1000000000E+01 P 1 - 1 0.1300000 1.0000000 +1 0.1300000000E+00 0.1000000000E+01 D 1 - 1 0.8000000 1.0000000 +1 0.8000000000E+00 1.0000000 SODIUM S 6 - 1 9993.2000000 0.0019377 - 2 1499.8900000 0.0148070 - 3 341.9510000 0.0727060 - 4 94.6797000 0.2526290 - 5 29.7345000 0.4932420 - 6 10.0063000 0.3131690 +1 0.9993200000E+04 0.1937659277E-02 +2 0.1499890000E+04 0.1480699448E-01 +3 0.3419510000E+03 0.7270547288E-01 +4 0.9467960000E+02 0.2526289058E+00 +5 0.2973450000E+02 0.4932418160E+00 +6 0.1000630000E+02 0.3131688832E+00 S 6 - 1 150.9630000 -0.0035421 - 2 35.5878000 -0.0439590 - 3 11.1683000 -0.1097521 - 4 3.9020100 0.1873980 - 5 1.3817700 0.6466990 - 6 0.4663820 0.3060580 -P 6 - 1 150.9630000 0.0050017 - 2 35.5878000 0.0355110 - 3 11.1683000 0.1428250 - 4 3.9020100 0.3386200 - 5 1.3817700 0.4515790 - 6 0.4663820 0.2732710 +1 0.1509630000E+03 -0.3542083504E-02 +2 0.3558780000E+02 -0.4395884348E-01 +3 0.1116830000E+02 -0.1097521086E+00 +4 0.3902010000E+01 0.1873981854E+00 +5 0.1381770000E+01 0.6466996397E+00 +6 0.4663820000E+00 0.3060583027E+00 S 3 - 1 0.4979660 -0.2485030 - 2 0.0843530 -0.1317040 - 3 0.0666350 1.2335200 +1 0.4979660000E+00 -0.2485031593E+00 +2 0.8435290000E-01 -0.1317040844E+00 +3 0.6663500000E-01 0.1233520791E+01 +S 1 +1 0.2595440000E-01 0.1000000000E+01 +S 1 +1 0.7600000000E-02 0.1000000000E+01 +P 6 +1 0.1509630000E+03 0.5001659710E-02 +2 0.3558780000E+02 0.3551089794E-01 +3 0.1116830000E+02 0.1428249917E+00 +4 0.3902010000E+01 0.3386199803E+00 +5 0.1381770000E+01 0.4515789738E+00 +6 0.4663820000E+00 0.2732709841E+00 P 3 - 1 0.4979660 -0.0230230 - 2 0.0843530 0.9503590 - 3 0.0666350 0.0598580 -S 1 - 1 0.0259544 1.0000000 +1 0.4979660000E+00 -0.2302250043E-01 +2 0.8435290000E-01 0.9503590176E+00 +3 0.6663500000E-01 0.5985790111E-01 P 1 - 1 0.0259544 1.0000000 -S 1 - 1 0.0076000 1.0000000 +1 0.2595440000E-01 0.1000000000E+01 P 1 - 1 0.0076000 1.0000000 +1 0.7600000000E-02 0.1000000000E+01 D 1 - 1 0.1750000 1.0000000 +1 0.1750000000E+00 1.0000000 MAGNESIUM S 6 - 1 11722.8000000 0.0019778 - 2 1759.9300000 0.0151140 - 3 400.8460000 0.0739110 - 4 112.8070000 0.2491910 - 5 35.9997000 0.4879280 - 6 12.1828000 0.3196620 +1 0.1172280000E+05 0.1977829317E-02 +2 0.1759930000E+04 0.1511399478E-01 +3 0.4008460000E+03 0.7391077448E-01 +4 0.1128070000E+03 0.2491909140E+00 +5 0.3599970000E+02 0.4879278316E+00 +6 0.1218280000E+02 0.3196618896E+00 S 6 - 1 189.1800000 -0.0032372 - 2 45.2119000 -0.0410080 - 3 14.3563000 -0.1126000 - 4 5.1388600 0.1486330 - 5 1.9065200 0.6164970 - 6 0.7058870 0.3648290 -P 6 - 1 189.1800000 0.0049281 - 2 45.2119000 0.0349890 - 3 14.3563000 0.1407250 - 4 5.1388600 0.3336420 - 5 1.9065200 0.4449400 - 6 0.7058870 0.2692540 +1 0.1891800000E+03 -0.3237170471E-02 +2 0.4521190000E+02 -0.4100790597E-01 +3 0.1435630000E+02 -0.1126000164E+00 +4 0.5138860000E+01 0.1486330216E+00 +5 0.1906520000E+01 0.6164970898E+00 +6 0.7058870000E+00 0.3648290531E+00 S 3 - 1 0.9293400 -0.2122900 - 2 0.2690350 -0.1079850 - 3 0.1173790 1.1758400 +1 0.9293400000E+00 -0.2122908985E+00 +2 0.2690350000E+00 -0.1079854570E+00 +3 0.1173790000E+00 0.1175844977E+01 +S 1 +1 0.4210610000E-01 0.1000000000E+01 +S 1 +1 0.1460000000E-01 0.1000000000E+01 +P 6 +1 0.1891800000E+03 0.4928129921E-02 +2 0.4521190000E+02 0.3498879944E-01 +3 0.1435630000E+02 0.1407249977E+00 +4 0.5138860000E+01 0.3336419947E+00 +5 0.1906520000E+01 0.4449399929E+00 +6 0.7058870000E+00 0.2692539957E+00 P 3 - 1 0.9293400 -0.0224190 - 2 0.2690350 0.1922700 - 3 0.1173790 0.8461810 -S 1 - 1 0.0421061 1.0000000 +1 0.9293400000E+00 -0.2241918123E-01 +2 0.2690350000E+00 0.1922708390E+00 +3 0.1173790000E+00 0.8461802916E+00 P 1 - 1 0.0421061 1.0000000 -S 1 - 1 0.0146000 1.0000000 +1 0.4210610000E-01 0.1000000000E+01 P 1 - 1 0.0146000 1.0000000 +1 0.1460000000E-01 0.1000000000E+01 D 1 - 1 0.1750000 1.0000000 +1 0.1750000000E+00 1.0000000 ALUMINUM S 6 - 1 13983.1000000 0.00194267 - 2 2098.7500000 0.0148599 - 3 477.7050000 0.0728494 - 4 134.3600000 0.2468300 - 5 42.8709000 0.4872580 - 6 14.5189000 0.3234960 +1 0.1398310000E+05 0.1942669947E-02 +2 0.2098750000E+04 0.1485989959E-01 +3 0.4777050000E+03 0.7284939800E-01 +4 0.1343600000E+03 0.2468299932E+00 +5 0.4287090000E+02 0.4872579866E+00 +6 0.1451890000E+02 0.3234959911E+00 S 6 - 1 239.6680000 -0.0029262 - 2 57.4419000 -0.0374080 - 3 18.2859000 -0.1144870 - 4 6.5991400 0.1156350 - 5 2.4904900 0.6125950 - 6 0.9445400 0.3937990 -P 6 - 1 239.6680000 0.0046029 - 2 57.4419000 0.0331990 - 3 18.2859000 0.1362820 - 4 6.5991400 0.3304760 - 5 2.4904900 0.4491460 - 6 0.9445400 0.2657040 +1 0.2396680000E+03 -0.2926190028E-02 +2 0.5744190000E+02 -0.3740830036E-01 +3 0.1828590000E+02 -0.1144870011E+00 +4 0.6599140000E+01 0.1156350011E+00 +5 0.2490490000E+01 0.6125950058E+00 +6 0.9445450000E+00 0.3937990037E+00 S 3 - 1 1.2779000 -0.2276060 - 2 0.3975900 0.0014458 - 3 0.1600950 1.0927900 +1 0.1277900000E+01 -0.2276069245E+00 +2 0.3975900000E+00 0.1445835873E-02 +3 0.1600950000E+00 0.1092794439E+01 +S 1 +1 0.5565770000E-01 0.1000000000E+01 +S 1 +1 0.3180000000E-01 0.1000000000E+01 +P 6 +1 0.2396680000E+03 0.4602845582E-02 +2 0.5744190000E+02 0.3319896813E-01 +3 0.1828590000E+02 0.1362818692E+00 +4 0.6599140000E+01 0.3304756828E+00 +5 0.2490490000E+01 0.4491455689E+00 +6 0.9445450000E+00 0.2657037450E+00 P 3 - 1 1.2779000 -0.0175130 - 2 0.3975900 0.2445330 - 3 0.1600950 0.8049340 -S 1 - 1 0.0556577 1.0000000 +1 0.1277900000E+01 -0.1751260189E-01 +2 0.3975900000E+00 0.2445330264E+00 +3 0.1600950000E+00 0.8049340867E+00 P 1 - 1 0.0556577 1.0000000 -S 1 - 1 0.0318000 1.0000000 +1 0.5565770000E-01 0.1000000000E+01 P 1 - 1 0.0318000 1.0000000 +1 0.3180000000E-01 0.1000000000E+01 D 1 - 1 0.3250000 1.0000000 +1 0.3250000000E+00 1.0000000 SILICON S 6 - 1 16115.9000000 0.00195948 - 2 2425.5800000 0.01492880 - 3 553.8670000 0.07284780 - 4 156.3400000 0.24613000 - 5 50.0683000 0.48591400 - 6 17.0178000 0.32500200 +1 0.1611590000E+05 0.1959480216E-02 +2 0.2425580000E+04 0.1492880164E-01 +3 0.5538670000E+03 0.7284780801E-01 +4 0.1563400000E+03 0.2461300271E+00 +5 0.5006830000E+02 0.4859140535E+00 +6 0.1701780000E+02 0.3250020358E+00 S 6 - 1 292.7180000 -0.0027809 - 2 69.8731000 -0.0357146 - 3 22.3363000 -0.1149850 - 4 8.1503900 0.0935634 - 5 3.1345800 0.6030170 - 6 1.2254300 0.4189590 -P 6 - 1 292.7180000 0.0044383 - 2 69.8731000 0.0326679 - 3 22.3363000 0.1347210 - 4 8.1503900 0.3286780 - 5 3.1345800 0.4496400 - 6 1.2254300 0.2613720 +1 0.2927180000E+03 -0.2780941415E-02 +2 0.6987310000E+02 -0.3571461817E-01 +3 0.2233630000E+02 -0.1149850585E+00 +4 0.8150390000E+01 0.9356344760E-01 +5 0.3134580000E+01 0.6030173068E+00 +6 0.1225430000E+01 0.4189592131E+00 S 3 - 1 1.7273800 -0.2446300 - 2 0.5729220 0.0043157 - 3 0.2221920 1.0981800 +1 0.1727380000E+01 -0.2446310042E+00 +2 0.5729220000E+00 0.4315737717E-02 +3 0.2221920000E+00 0.1098184508E+01 +S 1 +1 0.7783690000E-01 0.1000000000E+01 +S 1 +1 0.3310000000E-01 0.1000000000E+01 +P 6 +1 0.2927180000E+03 0.4438264521E-02 +2 0.6987310000E+02 0.3266793328E-01 +3 0.2233630000E+02 0.1347211372E+00 +4 0.8150390000E+01 0.3286783348E+00 +5 0.3134580000E+01 0.4496404580E+00 +6 0.1225430000E+01 0.2613722662E+00 P 3 - 1 1.7273800 -0.0177951 - 2 0.5729220 0.2535390 - 3 0.2221920 0.8006690 -S 1 - 1 0.0778369 1.0000000 +1 0.1727380000E+01 -0.1779510605E-01 +2 0.5729220000E+00 0.2535390863E+00 +3 0.2221920000E+00 0.8006692724E+00 P 1 - 1 0.0778369 1.0000000 -S 1 - 1 0.0331000 1.0000000 +1 0.7783690000E-01 0.1000000000E+01 P 1 - 1 0.0331000 1.0000000 +1 0.3310000000E-01 0.1000000000E+01 D 1 - 1 0.4500000 1.0000000 +1 0.4500000000E+00 1.0000000 PHOSPHORUS S 6 - 1 19413.3000000 0.0018516 - 2 2909.4200000 0.0142062 - 3 661.3640000 0.0699995 - 4 185.7590000 0.2400790 - 5 59.1943000 0.4847620 - 6 20.0310000 0.3352000 +1 0.1941330000E+05 0.1851598923E-02 +2 0.2909420000E+04 0.1420619174E-01 +3 0.6613640000E+03 0.6999945928E-01 +4 0.1857590000E+03 0.2400788603E+00 +5 0.5919430000E+02 0.4847617180E+00 +6 0.2003100000E+02 0.3351998050E+00 S 6 - 1 339.4780000 -0.0027822 - 2 81.0101000 -0.0360499 - 3 25.8780000 -0.1166310 - 4 9.4522100 0.0968328 - 5 3.6656600 0.6144180 - 6 1.4674600 0.4037980 -P 6 - 1 339.4780000 0.0045646 - 2 81.0101000 0.0336936 - 3 25.8780000 0.1397550 - 4 9.4522100 0.3393620 - 5 3.6656600 0.4509210 - 6 1.4674600 0.2385860 +1 0.3394780000E+03 -0.2782170105E-02 +2 0.8101010000E+02 -0.3604990135E-01 +3 0.2587800000E+02 -0.1166310044E+00 +4 0.9452210000E+01 0.9683280364E-01 +5 0.3665660000E+01 0.6144180231E+00 +6 0.1467460000E+01 0.4037980152E+00 S 3 - 1 2.1562300 -0.2529230 - 2 0.7489970 0.0328517 - 3 0.2831450 1.0812500 +1 0.2156230000E+01 -0.2529241139E+00 +2 0.7489970000E+00 0.3285184468E-01 +3 0.2831450000E+00 0.1081254762E+01 +S 1 +1 0.9983170000E-01 0.1000000000E+01 +S 1 +1 0.3480000000E-01 0.1000000000E+01 +P 6 +1 0.3394780000E+03 0.4564616191E-02 +2 0.8101010000E+02 0.3369357188E-01 +3 0.2587800000E+02 0.1397548834E+00 +4 0.9452210000E+01 0.3393617168E+00 +5 0.3665660000E+01 0.4509206237E+00 +6 0.1467460000E+01 0.2385858009E+00 P 3 - 1 2.1562300 -0.0177653 - 2 0.7489970 0.2740580 - 3 0.2831450 0.7854210 -S 1 - 1 0.0998317 1.0000000 +1 0.2156230000E+01 -0.1776531273E-01 +2 0.7489970000E+00 0.2740581964E+00 +3 0.2831450000E+00 0.7854215630E+00 P 1 - 1 0.0998317 1.0000000 -S 1 - 1 0.0348000 1.0000000 +1 0.9983170000E-01 0.1000000000E+01 P 1 - 1 0.0348000 1.0000000 +1 0.3480000000E-01 0.1000000000E+01 D 1 - 1 0.5500000 1.0000000 +1 0.5500000000E+00 1.0000000 SULFUR S 6 - 1 21917.1000000 0.0018690 - 2 3301.4900000 0.0142300 - 3 754.1460000 0.0696960 - 4 212.7110000 0.2384870 - 5 67.9896000 0.4833070 - 6 23.0515000 0.3380740 +1 0.2191710000E+05 0.1869240849E-02 +2 0.3301490000E+04 0.1423030646E-01 +3 0.7541460000E+03 0.6969623166E-01 +4 0.2127110000E+03 0.2384871083E+00 +5 0.6798960000E+02 0.4833072195E+00 +6 0.2305150000E+02 0.3380741536E+00 S 6 - 1 423.7350000 -0.0023767 - 2 100.7100000 -0.0316930 - 3 32.1599000 -0.1133170 - 4 11.8079000 0.0560900 - 5 4.6311000 0.5922550 - 6 1.8702500 0.4550060 -P 6 - 1 423.7350000 0.0040610 - 2 100.7100000 0.0306810 - 3 32.1599000 0.1304520 - 4 11.8079000 0.3272050 - 5 4.6311000 0.4528510 - 6 1.8702500 0.2560420 +1 0.4237350000E+03 -0.2376770499E-02 +2 0.1007100000E+03 -0.3169300665E-01 +3 0.3215990000E+02 -0.1133170238E+00 +4 0.1180790000E+02 0.5609001177E-01 +5 0.4631100000E+01 0.5922551243E+00 +6 0.1870250000E+01 0.4550060955E+00 S 3 - 1 2.6158400 -0.2503740 - 2 0.9221670 0.0669570 - 3 0.3412870 1.0545100 +1 0.2615840000E+01 -0.2503731142E+00 +2 0.9221670000E+00 0.6695676310E-01 +3 0.3412870000E+00 0.1054506269E+01 +S 1 +1 0.1171670000E+00 0.1000000000E+01 +S 1 +1 0.4050000000E-01 0.1000000000E+01 +P 6 +1 0.4237350000E+03 0.4061009982E-02 +2 0.1007100000E+03 0.3068129986E-01 +3 0.3215990000E+02 0.1304519994E+00 +4 0.1180790000E+02 0.3272049985E+00 +5 0.4631100000E+01 0.4528509980E+00 +6 0.1870250000E+01 0.2560419989E+00 P 3 - 1 2.6158400 -0.0145110 - 2 0.9221670 0.3102630 - 3 0.3412870 0.7544830 -S 1 - 1 0.1171670 1.0000000 +1 0.2615840000E+01 -0.1451048955E-01 +2 0.9221670000E+00 0.3102627765E+00 +3 0.3412870000E+00 0.7544824565E+00 P 1 - 1 0.1171670 1.0000000 -S 1 - 1 0.0405000 1.0000000 +1 0.1171670000E+00 0.1000000000E+01 P 1 - 1 0.0405000 1.0000000 +1 0.4050000000E-01 0.1000000000E+01 D 1 - 1 0.6500000 1.0000000 +1 0.6500000000E+00 1.0000000 CHLORINE S 6 - 1 25180.1000000 0.0018330 - 2 3780.3500000 0.0140340 - 3 860.4740000 0.0690970 - 4 242.1450000 0.2374520 - 5 77.3349000 0.4830340 - 6 26.2470000 0.3398560 +1 0.2518010000E+05 0.1832959848E-02 +2 0.3780350000E+04 0.1403419883E-01 +3 0.8604740000E+03 0.6909739426E-01 +4 0.2421450000E+03 0.2374519803E+00 +5 0.7733490000E+02 0.4830339599E+00 +6 0.2624700000E+02 0.3398559718E+00 S 6 - 1 491.7650000 -0.0022974 - 2 116.9840000 -0.0307140 - 3 37.4153000 -0.1125280 - 4 13.7834000 0.0450160 - 5 5.4521500 0.5893530 - 6 2.2258800 0.4652060 -P 6 - 1 491.7650000 0.0039894 - 2 116.9840000 0.0303180 - 3 37.4153000 0.1298800 - 4 13.7834000 0.3279510 - 5 5.4521500 0.4535270 - 6 2.2258800 0.2521540 +1 0.4917650000E+03 -0.2297391417E-02 +2 0.1169840000E+03 -0.3071371894E-01 +3 0.3741530000E+02 -0.1125280694E+00 +4 0.1378340000E+02 0.4501632776E-01 +5 0.5452150000E+01 0.5893533634E+00 +6 0.2225880000E+01 0.4652062868E+00 S 3 - 1 3.1864900 -0.2518300 - 2 1.1442700 0.0615890 - 3 0.4203770 1.0601800 +1 0.3186490000E+01 -0.2518280280E+00 +2 0.1144270000E+01 0.6158925141E-01 +3 0.4203770000E+00 0.1060184328E+01 +S 1 +1 0.1426570000E+00 0.1000000000E+01 +S 1 +1 0.4830000000E-01 0.1000000000E+01 +P 6 +1 0.4917650000E+03 0.3989400879E-02 +2 0.1169840000E+03 0.3031770668E-01 +3 0.3741530000E+02 0.1298800286E+00 +4 0.1378340000E+02 0.3279510723E+00 +5 0.5452150000E+01 0.4535271000E+00 +6 0.2225880000E+01 0.2521540556E+00 P 3 - 1 3.1864900 -0.0142990 - 2 1.1442700 0.3235720 - 3 0.4203770 0.7435070 -S 1 - 1 0.1426570 1.0000000 +1 0.3186490000E+01 -0.1429931472E-01 +2 0.1144270000E+01 0.3235723331E+00 +3 0.4203770000E+00 0.7435077653E+00 P 1 - 1 0.1426570 1.0000000 -S 1 - 1 0.0483000 1.0000000 +1 0.1426570000E+00 0.1000000000E+01 P 1 - 1 0.0483000 1.0000000 +1 0.4830000000E-01 0.1000000000E+01 D 1 - 1 0.7500000 1.0000000 +1 0.7500000000E+00 1.0000000 ARGON S 6 - 1 28348.3000000 0.00182526 - 2 4257.6200000 0.01396860 - 3 969.8570000 0.06870730 - 4 273.2630000 0.23620400 - 5 87.3695000 0.48221400 - 6 29.6867000 0.34204300 +1 0.2834830000E+05 0.1825260192E-02 +2 0.4257620000E+04 0.1396860147E-01 +3 0.9698570000E+03 0.6870730723E-01 +4 0.2732630000E+03 0.2362040249E+00 +5 0.8736950000E+02 0.4822140508E+00 +6 0.2968670000E+02 0.3420430360E+00 S 6 - 1 575.8910000 -0.0021597 - 2 136.8160000 -0.0290775 - 3 43.8098000 -0.1108270 - 4 16.2094000 0.0276999 - 5 6.4608400 0.5776130 - 6 2.6511400 0.4886880 -P 6 - 1 575.8910000 0.0038066 - 2 136.8160000 0.0292305 - 3 43.8098000 0.1264670 - 4 16.2094000 0.3235100 - 5 6.4608400 0.4548960 - 6 2.6511400 0.2566300 +1 0.5758910000E+03 -0.2159720895E-02 +2 0.1368160000E+03 -0.2907751206E-01 +3 0.4380980000E+02 -0.1108270460E+00 +4 0.1620940000E+02 0.2769991148E-01 +5 0.6460840000E+01 0.5776132395E+00 +6 0.2651140000E+01 0.4886882026E+00 S 3 - 1 3.8602800 -0.2555920 - 2 1.4137300 0.0378066 - 3 0.5166460 1.0805600 +1 0.3860280000E+01 -0.2555929604E+00 +2 0.1413730000E+01 0.3780674206E-01 +3 0.5166460000E+00 0.1080564060E+01 +S 1 +1 0.1738880000E+00 0.1000000000E+01 +S 1 +1 0.6000000000E-01 0.1000000000E+01 +P 6 +1 0.5758910000E+03 0.3806649842E-02 +2 0.1368160000E+03 0.2923049879E-01 +3 0.4380980000E+02 0.1264669948E+00 +4 0.1620940000E+02 0.3235099866E+00 +5 0.6460840000E+01 0.4548959811E+00 +6 0.2651140000E+01 0.2566299894E+00 P 3 - 1 3.8602800 -0.0159197 - 2 1.4137300 0.3246460 - 3 0.5166460 0.7439900 -S 1 - 1 0.1738880 1.0000000 +1 0.3860280000E+01 -0.1591969040E-01 +2 0.1413730000E+01 0.3246458042E+00 +3 0.5166460000E+00 0.7439895512E+00 P 1 - 1 0.1738880 1.0000000 -S 1 - 1 0.0600000 1.0000000 +1 0.1738880000E+00 0.1000000000E+01 P 1 - 1 0.0600000 1.0000000 +1 0.6000000000E-01 0.1000000000E+01 D 1 - 1 0.8500000 1.0000000 - -POTASSIUM -S 6 - 1 31594.4200000 1.828010E-03 - 2 4744.3300000 1.399403E-02 - 3 1080.4190000 6.887129E-02 - 4 304.2338000 2.369760E-01 - 5 97.2458600 4.829040E-01 - 6 33.0249500 3.404795E-01 -S 6 - 1 622.7625000 -0.0025030 - 2 147.8839000 -0.0331555 - 3 47.3273500 -0.1226387 - 4 17.5149500 0.0535364 - 5 6.9227220 0.6193860 - 6 2.7682770 0.4345878 -P 6 - 1 622.7625000 0.0040946 - 2 147.8839000 0.0314520 - 3 47.3273500 0.1351558 - 4 17.5149500 0.3390500 - 5 6.9227220 0.4629455 - 6 2.7682770 0.2242638 -S 6 - 1 11.8480200 0.0127769 - 2 4.0792110 0.2098767 - 3 1.7634810 -0.0030953 - 4 0.7889270 -0.5593884 - 5 0.3503870 -0.5134760 - 6 0.1463440 -0.0659803 -P 6 - 1 11.8480200 -0.0122138 - 2 4.0792110 -0.0069005 - 3 1.7634810 0.2007466 - 4 0.7889270 0.4281332 - 5 0.3503870 0.3970156 - 6 0.1463440 0.1104718 -S 3 - 1 0.7168010 -0.0523777 - 2 0.2337410 -0.2798503 - 3 0.0386750 1.1415470 -P 3 - 1 0.7168010 0.0316430 - 2 0.2337410 -0.0404616 - 3 0.0386750 1.0120290 -S 1 - 1 0.0165210 1.0000000 -P 1 - 1 0.0165210 1.0000000 -S 1 - 1 0.0047000 1.0000000 -P 1 - 1 0.0047000 1.0000000 -D 1 - 1 0.2000000 1.0000000 - -CALCIUM -S 6 - 1 35264.8600000 1.813501E-03 - 2 5295.5030000 1.388493E-02 - 3 1206.0200000 6.836162E-02 - 4 339.6839000 2.356188E-01 - 5 108.6264000 4.820639E-01 - 6 36.9210300 3.429819E-01 -S 6 - 1 706.3096000 0.0024482 - 2 167.8187000 0.0324150 - 3 53.8255800 0.1226219 - 4 20.0163800 -0.0431696 - 5 7.9702790 -0.6126995 - 6 3.2120590 -0.4487540 -P 6 - 1 706.3096000 0.0040204 - 2 167.8187000 0.0310060 - 3 53.8255800 0.1337279 - 4 20.0163800 0.3367983 - 5 7.9702790 0.4631281 - 6 3.2120590 0.2257532 -S 6 - 1 14.1951800 0.0108450 - 2 4.8808280 0.2088333 - 3 2.1603900 0.0315034 - 4 0.9878990 -0.5526518 - 5 0.4495170 -0.5437997 - 6 0.1873870 -0.0666934 -P 6 - 1 14.1951800 -0.0128962 - 2 4.8808280 -0.0102520 - 3 2.1603900 0.1959781 - 4 0.9878990 0.4357933 - 5 0.4495170 0.3996452 - 6 0.1873870 0.0971364 -S 3 - 1 1.0322710 -0.0443972 - 2 0.3811710 -0.3284563 - 3 0.0651310 1.1630100 -P 3 - 1 1.0322710 -0.4298621 - 2 0.3811710 0.0069358 - 3 0.0651310 0.9705933 -S 1 - 1 0.0260100 1.0000000 -P 1 - 1 0.0260100 1.0000000 -S 1 - 1 0.0071000 1.0000000 -P 1 - 1 0.0071000 1.0000000 -D 1 - 1 0.2000000 1.0000000 - - +1 0.8500000000E+00 1.0000000 +$END \ No newline at end of file diff --git a/data/basis/6-31++g_star_star b/data/basis/6-31++g_star_star index 4f4ead25..e2eda90e 100644 --- a/data/basis/6-31++g_star_star +++ b/data/basis/6-31++g_star_star @@ -1,3 +1,16 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-31++G** +! Description: 6-31G + diffuse and polarization functions on all atoms +! Role: orbital +! Version: 1 (Data from Gaussian 09/GAMESS) +!---------------------------------------------------------------------- + + +$DATA HYDROGEN S 3 @@ -25,656 +38,545 @@ P 1 LITHIUM S 6 - 1 642.4189200 0.0021426 - 2 96.7985150 0.0162089 - 3 22.0911210 0.0773156 - 4 6.2010703 0.2457860 - 5 1.9351177 0.4701890 - 6 0.6367358 0.3454708 +1 0.6424189150E+03 0.2142607810E-02 +2 0.9679851530E+02 0.1620887150E-01 +3 0.2209112120E+02 0.7731557250E-01 +4 0.6201070250E+01 0.2457860520E+00 +5 0.1935117680E+01 0.4701890040E+00 +6 0.6367357890E+00 0.3454708450E+00 S 3 - 1 2.3249184 -0.0350917 - 2 0.6324306 -0.1912328 - 3 0.0790534 1.0839878 +1 0.2324918408E+01 -0.3509174574E-01 +2 0.6324303556E+00 -0.1912328431E+00 +3 0.7905343475E-01 0.1083987795E+01 +S 1 +1 0.3596197175E-01 0.1000000000E+01 +S 1 +1 0.7400000000E-02 0.1000000000E+01 P 3 - 1 2.3249184 0.0089415 - 2 0.6324306 0.1410095 - 3 0.0790534 0.9453637 -S 1 - 1 0.0359620 1.0000000 +1 0.2324918408E+01 0.8941508043E-02 +2 0.6324303556E+00 0.1410094640E+00 +3 0.7905343475E-01 0.9453636953E+00 P 1 - 1 0.0359620 1.0000000 -S 1 - 1 0.0074000 1.0000000 +1 0.3596197175E-01 0.1000000000E+01 P 1 - 1 0.0074000 1.0000000 +1 0.7400000000E-02 0.1000000000E+01 D 1 - 1 0.2000000 1.0000000 +1 0.2000000000E+00 1.0000000 BERYLLIUM S 6 - 1 1264.5857000 0.0019448 - 2 189.9368100 0.0148351 - 3 43.1590890 0.0720906 - 4 12.0986630 0.2371542 - 5 3.8063232 0.4691987 - 6 1.2728903 0.3565202 +1 0.1264585690E+04 0.1944757590E-02 +2 0.1899368060E+03 0.1483505200E-01 +3 0.4315908900E+02 0.7209054629E-01 +4 0.1209866270E+02 0.2371541500E+00 +5 0.3806323220E+01 0.4691986519E+00 +6 0.1272890300E+01 0.3565202279E+00 S 3 - 1 3.1964631 -0.1126487 - 2 0.7478133 -0.2295064 - 3 0.2199663 1.1869167 +1 0.3196463098E+01 -0.1126487285E+00 +2 0.7478133038E+00 -0.2295064079E+00 +3 0.2199663302E+00 0.1186916764E+01 +S 1 +1 0.8230990070E-01 0.1000000000E+01 +S 1 +1 0.2070000000E-01 0.1000000000E+01 P 3 - 1 3.1964631 0.0559802 - 2 0.7478133 0.2615506 - 3 0.2199663 0.7939723 -S 1 - 1 0.0823099 1.0000000 +1 0.3196463098E+01 0.5598019980E-01 +2 0.7478133038E+00 0.2615506110E+00 +3 0.2199663302E+00 0.7939723389E+00 P 1 - 1 0.0823099 1.0000000 -S 1 - 1 0.0207000 1.0000000 +1 0.8230990070E-01 0.1000000000E+01 P 1 - 1 0.0207000 1.0000000 +1 0.2070000000E-01 0.1000000000E+01 D 1 - 1 0.4000000 1.0000000 +1 0.4000000000E+00 1.0000000 BORON S 6 - 1 2068.8823000 0.0018663 - 2 310.6495700 0.0142515 - 3 70.6830330 0.0695516 - 4 19.8610800 0.2325729 - 5 6.2993048 0.4670787 - 6 2.1270270 0.3634314 +1 0.2068882250E+04 0.1866274590E-02 +2 0.3106495700E+03 0.1425148170E-01 +3 0.7068303300E+02 0.6955161850E-01 +4 0.1986108030E+02 0.2325729330E+00 +5 0.6299304840E+01 0.4670787120E+00 +6 0.2127026970E+01 0.3634314400E+00 S 3 - 1 4.7279710 -0.1303938 - 2 1.1903377 -0.1307889 - 3 0.3594117 1.1309444 +1 0.4727971071E+01 -0.1303937974E+00 +2 0.1190337736E+01 -0.1307889514E+00 +3 0.3594116829E+00 0.1130944484E+01 +S 1 +1 0.1267512469E+00 0.1000000000E+01 +S 1 +1 0.3150000000E-01 0.1000000000E+01 P 3 - 1 4.7279710 0.0745976 - 2 1.1903377 0.3078467 - 3 0.3594117 0.7434568 -S 1 - 1 0.1267512 1.0000000 +1 0.4727971071E+01 0.7459757992E-01 +2 0.1190337736E+01 0.3078466771E+00 +3 0.3594116829E+00 0.7434568342E+00 P 1 - 1 0.1267512 1.0000000 -S 1 - 1 0.0315000 1.0000000 +1 0.1267512469E+00 0.1000000000E+01 P 1 - 1 0.0315000 1.0000000 +1 0.3150000000E-01 0.1000000000E+01 D 1 - 1 0.6000000 1.0000000 +1 0.6000000000E+00 1.0000000 CARBON S 6 - 1 3047.5249000 0.0018347 - 2 457.3695100 0.0140373 - 3 103.9486900 0.0688426 - 4 29.2101550 0.2321844 - 5 9.2866630 0.4679413 - 6 3.1639270 0.3623120 +1 0.3047524880E+04 0.1834737132E-02 +2 0.4573695180E+03 0.1403732281E-01 +3 0.1039486850E+03 0.6884262226E-01 +4 0.2921015530E+02 0.2321844432E+00 +5 0.9286662960E+01 0.4679413484E+00 +6 0.3163926960E+01 0.3623119853E+00 S 3 - 1 7.8682724 -0.1193324 - 2 1.8812885 -0.1608542 - 3 0.5442493 1.1434564 +1 0.7868272350E+01 -0.1193324198E+00 +2 0.1881288540E+01 -0.1608541517E+00 +3 0.5442492580E+00 0.1143456438E+01 +S 1 +1 0.1687144782E+00 0.1000000000E+01 +S 1 +1 0.4380000000E-01 0.1000000000E+01 P 3 - 1 7.8682724 0.0689991 - 2 1.8812885 0.3164240 - 3 0.5442493 0.7443083 -S 1 - 1 0.1687144 1.0000000 +1 0.7868272350E+01 0.6899906659E-01 +2 0.1881288540E+01 0.3164239610E+00 +3 0.5442492580E+00 0.7443082909E+00 P 1 - 1 0.1687144 1.0000000 -S 1 - 1 0.0438000 1.0000000 +1 0.1687144782E+00 0.1000000000E+01 P 1 - 1 0.0438000 1.0000000 +1 0.4380000000E-01 0.1000000000E+01 D 1 - 1 0.8000000 1.0000000 +1 0.8000000000E+00 1.0000000 NITROGEN S 6 - 1 4173.5110000 0.0018348 - 2 627.4579000 0.0139950 - 3 142.9021000 0.0685870 - 4 40.2343300 0.2322410 - 5 12.8202100 0.4690700 - 6 4.3904370 0.3604550 +1 0.4173511460E+04 0.1834772160E-02 +2 0.6274579110E+03 0.1399462700E-01 +3 0.1429020930E+03 0.6858655181E-01 +4 0.4023432930E+02 0.2322408730E+00 +5 0.1282021290E+02 0.4690699481E+00 +6 0.4390437010E+01 0.3604551991E+00 S 3 - 1 11.6263580 -0.1149610 - 2 2.7162800 -0.1691180 - 3 0.7722180 1.1458520 +1 0.1162636186E+02 -0.1149611817E+00 +2 0.2716279807E+01 -0.1691174786E+00 +3 0.7722183966E+00 0.1145851947E+01 +S 1 +1 0.2120314975E+00 0.1000000000E+01 +S 1 +1 0.6390000000E-01 0.1000000000E+01 P 3 - 1 11.6263580 0.0675800 - 2 2.7162800 0.3239070 - 3 0.7722180 0.7408950 -S 1 - 1 0.2120313 1.0000000 +1 0.1162636186E+02 0.6757974388E-01 +2 0.2716279807E+01 0.3239072959E+00 +3 0.7722183966E+00 0.7408951398E+00 P 1 - 1 0.2120313 1.0000000 -S 1 - 1 0.0639000 1.0000000 +1 0.2120314975E+00 0.1000000000E+01 P 1 - 1 0.0639000 1.0000000 +1 0.6390000000E-01 0.1000000000E+01 D 1 - 1 0.8000000 1.0000000 +1 0.8000000000E+00 1.0000000 OXYGEN S 6 - 1 5484.6717000 0.0018311 - 2 825.2349500 0.0139501 - 3 188.0469600 0.0684451 - 4 52.9645000 0.2327143 - 5 16.8975700 0.4701930 - 6 5.7996353 0.3585209 +1 0.5484671660E+04 0.1831074430E-02 +2 0.8252349460E+03 0.1395017220E-01 +3 0.1880469580E+03 0.6844507810E-01 +4 0.5296450000E+02 0.2327143360E+00 +5 0.1689757040E+02 0.4701928980E+00 +6 0.5799635340E+01 0.3585208530E+00 S 3 - 1 15.5396160 -0.1107775 - 2 3.5999336 -0.1480263 - 3 1.0137618 1.1307670 +1 0.1553961625E+02 -0.1107775495E+00 +2 0.3599933586E+01 -0.1480262627E+00 +3 0.1013761750E+01 0.1130767015E+01 +S 1 +1 0.2700058226E+00 0.1000000000E+01 +S 1 +1 0.8450000000E-01 0.1000000000E+01 P 3 - 1 15.5396160 0.0708743 - 2 3.5999336 0.3397528 - 3 1.0137618 0.7271586 -S 1 - 1 0.2700058 1.0000000 +1 0.1553961625E+02 0.7087426823E-01 +2 0.3599933586E+01 0.3397528391E+00 +3 0.1013761750E+01 0.7271585773E+00 P 1 - 1 0.2700058 1.0000000 -S 1 - 1 0.0845000 1.0000000 +1 0.2700058226E+00 0.1000000000E+01 P 1 - 1 0.0845000 1.0000000 +1 0.8450000000E-01 0.1000000000E+01 D 1 - 1 0.8000000 1.0000000 +1 0.8000000000E+00 1.0000000 FLUORINE S 6 - 1 7001.7130900 0.0018196169 - 2 1051.3660900 0.0139160796 - 3 239.2856900 0.0684053245 - 4 67.3974453 0.233185760 - 5 21.5199573 0.471267439 - 6 7.40310130 0.356618546 +1 0.7001713090E+04 0.1819616901E-02 +2 0.1051366090E+04 0.1391607961E-01 +3 0.2392856900E+03 0.6840532453E-01 +4 0.6739744530E+02 0.2331857601E+00 +5 0.2151995730E+02 0.4712674392E+00 +6 0.7403101300E+01 0.3566185462E+00 S 3 - 1 20.8479528 -0.1085070 - 2 4.8083083 -0.1464517 - 3 1.3440699 1.1286886 +1 0.2084795280E+02 -0.1085069751E+00 +2 0.4808308340E+01 -0.1464516581E+00 +3 0.1344069860E+01 0.1128688581E+01 +S 1 +1 0.3581513930E+00 0.1000000000E+01 +S 1 +1 0.1076000000E+00 0.1000000000E+01 P 3 - 1 20.8479528 0.0716287 - 2 4.8083083 0.3459121 - 3 1.3440699 0.7224700 -S 1 - 1 0.3581514 1.0000000 +1 0.2084795280E+02 0.7162872424E-01 +2 0.4808308340E+01 0.3459121027E+00 +3 0.1344069860E+01 0.7224699564E+00 P 1 - 1 0.3581514 1.0000000 -S 1 - 1 0.1076000 1.0000000 +1 0.3581513930E+00 0.1000000000E+01 P 1 - 1 0.1076000 1.0000000 +1 0.1076000000E+00 0.1000000000E+01 D 1 - 1 0.8000000 1.0000000 +1 0.8000000000E+00 1.0000000 NEON S 6 - 1 8425.8515300 0.0018843481 - 2 1268.5194000 0.0143368994 - 3 289.6214140 0.0701096233 - 4 81.8590040 0.2373732660 - 5 26.2515079 0.4730071260 - 6 9.09472051 0.3484012410 +1 0.8425851530E+04 0.1884348050E-02 +2 0.1268519400E+04 0.1433689940E-01 +3 0.2896214140E+03 0.7010962331E-01 +4 0.8185900400E+02 0.2373732660E+00 +5 0.2625150790E+02 0.4730071261E+00 +6 0.9094720510E+01 0.3484012410E+00 S 3 - 1 26.5321310 -0.1071183 - 2 6.1017550 -0.1461638 - 3 1.6962715 1.1277735 +1 0.2653213100E+02 -0.1071182872E+00 +2 0.6101755010E+01 -0.1461638213E+00 +3 0.1696271530E+01 0.1127773503E+01 +S 1 +1 0.4458187000E+00 0.1000000000E+01 +S 1 +1 0.1300000000E+00 0.1000000000E+01 P 3 - 1 26.5321310 0.0719096 - 2 6.1017550 0.3495134 - 3 1.6962715 0.7199405 -S 1 - 1 0.4458187 1.0000000 +1 0.2653213100E+02 0.7190958851E-01 +2 0.6101755010E+01 0.3495133720E+00 +3 0.1696271530E+01 0.7199405121E+00 P 1 - 1 0.4458187 1.0000000 -S 1 - 1 0.1300000 1.0000000 +1 0.4458187000E+00 0.1000000000E+01 P 1 - 1 0.1300000 1.0000000 +1 0.1300000000E+00 0.1000000000E+01 D 1 - 1 0.8000000 1.0000000 +1 0.8000000000E+00 1.0000000 SODIUM S 6 - 1 9993.2000000 0.0019377 - 2 1499.8900000 0.0148070 - 3 341.9510000 0.0727060 - 4 94.6797000 0.2526290 - 5 29.7345000 0.4932420 - 6 10.0063000 0.3131690 +1 0.9993200000E+04 0.1937659277E-02 +2 0.1499890000E+04 0.1480699448E-01 +3 0.3419510000E+03 0.7270547288E-01 +4 0.9467960000E+02 0.2526289058E+00 +5 0.2973450000E+02 0.4932418160E+00 +6 0.1000630000E+02 0.3131688832E+00 S 6 - 1 150.9630000 -0.0035421 - 2 35.5878000 -0.0439590 - 3 11.1683000 -0.1097521 - 4 3.9020100 0.1873980 - 5 1.3817700 0.6466990 - 6 0.4663820 0.3060580 -P 6 - 1 150.9630000 0.0050017 - 2 35.5878000 0.0355110 - 3 11.1683000 0.1428250 - 4 3.9020100 0.3386200 - 5 1.3817700 0.4515790 - 6 0.4663820 0.2732710 +1 0.1509630000E+03 -0.3542083504E-02 +2 0.3558780000E+02 -0.4395884348E-01 +3 0.1116830000E+02 -0.1097521086E+00 +4 0.3902010000E+01 0.1873981854E+00 +5 0.1381770000E+01 0.6466996397E+00 +6 0.4663820000E+00 0.3060583027E+00 S 3 - 1 0.4979660 -0.2485030 - 2 0.0843530 -0.1317040 - 3 0.0666350 1.2335200 +1 0.4979660000E+00 -0.2485031593E+00 +2 0.8435290000E-01 -0.1317040844E+00 +3 0.6663500000E-01 0.1233520791E+01 +S 1 +1 0.2595440000E-01 0.1000000000E+01 +S 1 +1 0.7600000000E-02 0.1000000000E+01 +P 6 +1 0.1509630000E+03 0.5001659710E-02 +2 0.3558780000E+02 0.3551089794E-01 +3 0.1116830000E+02 0.1428249917E+00 +4 0.3902010000E+01 0.3386199803E+00 +5 0.1381770000E+01 0.4515789738E+00 +6 0.4663820000E+00 0.2732709841E+00 P 3 - 1 0.4979660 -0.0230230 - 2 0.0843530 0.9503590 - 3 0.0666350 0.0598580 -S 1 - 1 0.0259544 1.0000000 +1 0.4979660000E+00 -0.2302250043E-01 +2 0.8435290000E-01 0.9503590176E+00 +3 0.6663500000E-01 0.5985790111E-01 P 1 - 1 0.0259544 1.0000000 -S 1 - 1 0.0076000 1.0000000 +1 0.2595440000E-01 0.1000000000E+01 P 1 - 1 0.0076000 1.0000000 +1 0.7600000000E-02 0.1000000000E+01 D 1 - 1 0.1750000 1.0000000 +1 0.1750000000E+00 1.0000000 MAGNESIUM S 6 - 1 11722.8000000 0.0019778 - 2 1759.9300000 0.0151140 - 3 400.8460000 0.0739110 - 4 112.8070000 0.2491910 - 5 35.9997000 0.4879280 - 6 12.1828000 0.3196620 +1 0.1172280000E+05 0.1977829317E-02 +2 0.1759930000E+04 0.1511399478E-01 +3 0.4008460000E+03 0.7391077448E-01 +4 0.1128070000E+03 0.2491909140E+00 +5 0.3599970000E+02 0.4879278316E+00 +6 0.1218280000E+02 0.3196618896E+00 S 6 - 1 189.1800000 -0.0032372 - 2 45.2119000 -0.0410080 - 3 14.3563000 -0.1126000 - 4 5.1388600 0.1486330 - 5 1.9065200 0.6164970 - 6 0.7058870 0.3648290 -P 6 - 1 189.1800000 0.0049281 - 2 45.2119000 0.0349890 - 3 14.3563000 0.1407250 - 4 5.1388600 0.3336420 - 5 1.9065200 0.4449400 - 6 0.7058870 0.2692540 +1 0.1891800000E+03 -0.3237170471E-02 +2 0.4521190000E+02 -0.4100790597E-01 +3 0.1435630000E+02 -0.1126000164E+00 +4 0.5138860000E+01 0.1486330216E+00 +5 0.1906520000E+01 0.6164970898E+00 +6 0.7058870000E+00 0.3648290531E+00 S 3 - 1 0.9293400 -0.2122900 - 2 0.2690350 -0.1079850 - 3 0.1173790 1.1758400 +1 0.9293400000E+00 -0.2122908985E+00 +2 0.2690350000E+00 -0.1079854570E+00 +3 0.1173790000E+00 0.1175844977E+01 +S 1 +1 0.4210610000E-01 0.1000000000E+01 +S 1 +1 0.1460000000E-01 0.1000000000E+01 +P 6 +1 0.1891800000E+03 0.4928129921E-02 +2 0.4521190000E+02 0.3498879944E-01 +3 0.1435630000E+02 0.1407249977E+00 +4 0.5138860000E+01 0.3336419947E+00 +5 0.1906520000E+01 0.4449399929E+00 +6 0.7058870000E+00 0.2692539957E+00 P 3 - 1 0.9293400 -0.0224190 - 2 0.2690350 0.1922700 - 3 0.1173790 0.8461810 -S 1 - 1 0.0421061 1.0000000 +1 0.9293400000E+00 -0.2241918123E-01 +2 0.2690350000E+00 0.1922708390E+00 +3 0.1173790000E+00 0.8461802916E+00 P 1 - 1 0.0421061 1.0000000 -S 1 - 1 0.0146000 1.0000000 +1 0.4210610000E-01 0.1000000000E+01 P 1 - 1 0.0146000 1.0000000 +1 0.1460000000E-01 0.1000000000E+01 D 1 - 1 0.1750000 1.0000000 +1 0.1750000000E+00 1.0000000 ALUMINUM S 6 - 1 13983.1000000 0.00194267 - 2 2098.7500000 0.0148599 - 3 477.7050000 0.0728494 - 4 134.3600000 0.2468300 - 5 42.8709000 0.4872580 - 6 14.5189000 0.3234960 +1 0.1398310000E+05 0.1942669947E-02 +2 0.2098750000E+04 0.1485989959E-01 +3 0.4777050000E+03 0.7284939800E-01 +4 0.1343600000E+03 0.2468299932E+00 +5 0.4287090000E+02 0.4872579866E+00 +6 0.1451890000E+02 0.3234959911E+00 S 6 - 1 239.6680000 -0.0029262 - 2 57.4419000 -0.0374080 - 3 18.2859000 -0.1144870 - 4 6.5991400 0.1156350 - 5 2.4904900 0.6125950 - 6 0.9445400 0.3937990 -P 6 - 1 239.6680000 0.0046029 - 2 57.4419000 0.0331990 - 3 18.2859000 0.1362820 - 4 6.5991400 0.3304760 - 5 2.4904900 0.4491460 - 6 0.9445400 0.2657040 +1 0.2396680000E+03 -0.2926190028E-02 +2 0.5744190000E+02 -0.3740830036E-01 +3 0.1828590000E+02 -0.1144870011E+00 +4 0.6599140000E+01 0.1156350011E+00 +5 0.2490490000E+01 0.6125950058E+00 +6 0.9445450000E+00 0.3937990037E+00 S 3 - 1 1.2779000 -0.2276060 - 2 0.3975900 0.0014458 - 3 0.1600950 1.0927900 +1 0.1277900000E+01 -0.2276069245E+00 +2 0.3975900000E+00 0.1445835873E-02 +3 0.1600950000E+00 0.1092794439E+01 +S 1 +1 0.5565770000E-01 0.1000000000E+01 +S 1 +1 0.3180000000E-01 0.1000000000E+01 +P 6 +1 0.2396680000E+03 0.4602845582E-02 +2 0.5744190000E+02 0.3319896813E-01 +3 0.1828590000E+02 0.1362818692E+00 +4 0.6599140000E+01 0.3304756828E+00 +5 0.2490490000E+01 0.4491455689E+00 +6 0.9445450000E+00 0.2657037450E+00 P 3 - 1 1.2779000 -0.0175130 - 2 0.3975900 0.2445330 - 3 0.1600950 0.8049340 -S 1 - 1 0.0556577 1.0000000 +1 0.1277900000E+01 -0.1751260189E-01 +2 0.3975900000E+00 0.2445330264E+00 +3 0.1600950000E+00 0.8049340867E+00 P 1 - 1 0.0556577 1.0000000 -S 1 - 1 0.0318000 1.0000000 +1 0.5565770000E-01 0.1000000000E+01 P 1 - 1 0.0318000 1.0000000 +1 0.3180000000E-01 0.1000000000E+01 D 1 - 1 0.3250000 1.0000000 +1 0.3250000000E+00 1.0000000 SILICON S 6 - 1 16115.9000000 0.00195948 - 2 2425.5800000 0.01492880 - 3 553.8670000 0.07284780 - 4 156.3400000 0.24613000 - 5 50.0683000 0.48591400 - 6 17.0178000 0.32500200 +1 0.1611590000E+05 0.1959480216E-02 +2 0.2425580000E+04 0.1492880164E-01 +3 0.5538670000E+03 0.7284780801E-01 +4 0.1563400000E+03 0.2461300271E+00 +5 0.5006830000E+02 0.4859140535E+00 +6 0.1701780000E+02 0.3250020358E+00 S 6 - 1 292.7180000 -0.0027809 - 2 69.8731000 -0.0357146 - 3 22.3363000 -0.1149850 - 4 8.1503900 0.0935634 - 5 3.1345800 0.6030170 - 6 1.2254300 0.4189590 -P 6 - 1 292.7180000 0.0044383 - 2 69.8731000 0.0326679 - 3 22.3363000 0.1347210 - 4 8.1503900 0.3286780 - 5 3.1345800 0.4496400 - 6 1.2254300 0.2613720 +1 0.2927180000E+03 -0.2780941415E-02 +2 0.6987310000E+02 -0.3571461817E-01 +3 0.2233630000E+02 -0.1149850585E+00 +4 0.8150390000E+01 0.9356344760E-01 +5 0.3134580000E+01 0.6030173068E+00 +6 0.1225430000E+01 0.4189592131E+00 S 3 - 1 1.7273800 -0.2446300 - 2 0.5729220 0.0043157 - 3 0.2221920 1.0981800 +1 0.1727380000E+01 -0.2446310042E+00 +2 0.5729220000E+00 0.4315737717E-02 +3 0.2221920000E+00 0.1098184508E+01 +S 1 +1 0.7783690000E-01 0.1000000000E+01 +S 1 +1 0.3310000000E-01 0.1000000000E+01 +P 6 +1 0.2927180000E+03 0.4438264521E-02 +2 0.6987310000E+02 0.3266793328E-01 +3 0.2233630000E+02 0.1347211372E+00 +4 0.8150390000E+01 0.3286783348E+00 +5 0.3134580000E+01 0.4496404580E+00 +6 0.1225430000E+01 0.2613722662E+00 P 3 - 1 1.7273800 -0.0177951 - 2 0.5729220 0.2535390 - 3 0.2221920 0.8006690 -S 1 - 1 0.0778369 1.0000000 +1 0.1727380000E+01 -0.1779510605E-01 +2 0.5729220000E+00 0.2535390863E+00 +3 0.2221920000E+00 0.8006692724E+00 P 1 - 1 0.0778369 1.0000000 -S 1 - 1 0.0331000 1.0000000 +1 0.7783690000E-01 0.1000000000E+01 P 1 - 1 0.0331000 1.0000000 +1 0.3310000000E-01 0.1000000000E+01 D 1 - 1 0.4500000 1.0000000 +1 0.4500000000E+00 1.0000000 PHOSPHORUS S 6 - 1 19413.3000000 0.0018516 - 2 2909.4200000 0.0142062 - 3 661.3640000 0.0699995 - 4 185.7590000 0.2400790 - 5 59.1943000 0.4847620 - 6 20.0310000 0.3352000 +1 0.1941330000E+05 0.1851598923E-02 +2 0.2909420000E+04 0.1420619174E-01 +3 0.6613640000E+03 0.6999945928E-01 +4 0.1857590000E+03 0.2400788603E+00 +5 0.5919430000E+02 0.4847617180E+00 +6 0.2003100000E+02 0.3351998050E+00 S 6 - 1 339.4780000 -0.0027822 - 2 81.0101000 -0.0360499 - 3 25.8780000 -0.1166310 - 4 9.4522100 0.0968328 - 5 3.6656600 0.6144180 - 6 1.4674600 0.4037980 -P 6 - 1 339.4780000 0.0045646 - 2 81.0101000 0.0336936 - 3 25.8780000 0.1397550 - 4 9.4522100 0.3393620 - 5 3.6656600 0.4509210 - 6 1.4674600 0.2385860 +1 0.3394780000E+03 -0.2782170105E-02 +2 0.8101010000E+02 -0.3604990135E-01 +3 0.2587800000E+02 -0.1166310044E+00 +4 0.9452210000E+01 0.9683280364E-01 +5 0.3665660000E+01 0.6144180231E+00 +6 0.1467460000E+01 0.4037980152E+00 S 3 - 1 2.1562300 -0.2529230 - 2 0.7489970 0.0328517 - 3 0.2831450 1.0812500 +1 0.2156230000E+01 -0.2529241139E+00 +2 0.7489970000E+00 0.3285184468E-01 +3 0.2831450000E+00 0.1081254762E+01 +S 1 +1 0.9983170000E-01 0.1000000000E+01 +S 1 +1 0.3480000000E-01 0.1000000000E+01 +P 6 +1 0.3394780000E+03 0.4564616191E-02 +2 0.8101010000E+02 0.3369357188E-01 +3 0.2587800000E+02 0.1397548834E+00 +4 0.9452210000E+01 0.3393617168E+00 +5 0.3665660000E+01 0.4509206237E+00 +6 0.1467460000E+01 0.2385858009E+00 P 3 - 1 2.1562300 -0.0177653 - 2 0.7489970 0.2740580 - 3 0.2831450 0.7854210 -S 1 - 1 0.0998317 1.0000000 +1 0.2156230000E+01 -0.1776531273E-01 +2 0.7489970000E+00 0.2740581964E+00 +3 0.2831450000E+00 0.7854215630E+00 P 1 - 1 0.0998317 1.0000000 -S 1 - 1 0.0348000 1.0000000 +1 0.9983170000E-01 0.1000000000E+01 P 1 - 1 0.0348000 1.0000000 +1 0.3480000000E-01 0.1000000000E+01 D 1 - 1 0.5500000 1.0000000 +1 0.5500000000E+00 1.0000000 SULFUR S 6 - 1 21917.1000000 0.0018690 - 2 3301.4900000 0.0142300 - 3 754.1460000 0.0696960 - 4 212.7110000 0.2384870 - 5 67.9896000 0.4833070 - 6 23.0515000 0.3380740 +1 0.2191710000E+05 0.1869240849E-02 +2 0.3301490000E+04 0.1423030646E-01 +3 0.7541460000E+03 0.6969623166E-01 +4 0.2127110000E+03 0.2384871083E+00 +5 0.6798960000E+02 0.4833072195E+00 +6 0.2305150000E+02 0.3380741536E+00 S 6 - 1 423.7350000 -0.0023767 - 2 100.7100000 -0.0316930 - 3 32.1599000 -0.1133170 - 4 11.8079000 0.0560900 - 5 4.6311000 0.5922550 - 6 1.8702500 0.4550060 -P 6 - 1 423.7350000 0.0040610 - 2 100.7100000 0.0306810 - 3 32.1599000 0.1304520 - 4 11.8079000 0.3272050 - 5 4.6311000 0.4528510 - 6 1.8702500 0.2560420 +1 0.4237350000E+03 -0.2376770499E-02 +2 0.1007100000E+03 -0.3169300665E-01 +3 0.3215990000E+02 -0.1133170238E+00 +4 0.1180790000E+02 0.5609001177E-01 +5 0.4631100000E+01 0.5922551243E+00 +6 0.1870250000E+01 0.4550060955E+00 S 3 - 1 2.6158400 -0.2503740 - 2 0.9221670 0.0669570 - 3 0.3412870 1.0545100 +1 0.2615840000E+01 -0.2503731142E+00 +2 0.9221670000E+00 0.6695676310E-01 +3 0.3412870000E+00 0.1054506269E+01 +S 1 +1 0.1171670000E+00 0.1000000000E+01 +S 1 +1 0.4050000000E-01 0.1000000000E+01 +P 6 +1 0.4237350000E+03 0.4061009982E-02 +2 0.1007100000E+03 0.3068129986E-01 +3 0.3215990000E+02 0.1304519994E+00 +4 0.1180790000E+02 0.3272049985E+00 +5 0.4631100000E+01 0.4528509980E+00 +6 0.1870250000E+01 0.2560419989E+00 P 3 - 1 2.6158400 -0.0145110 - 2 0.9221670 0.3102630 - 3 0.3412870 0.7544830 -S 1 - 1 0.1171670 1.0000000 +1 0.2615840000E+01 -0.1451048955E-01 +2 0.9221670000E+00 0.3102627765E+00 +3 0.3412870000E+00 0.7544824565E+00 P 1 - 1 0.1171670 1.0000000 -S 1 - 1 0.0405000 1.0000000 +1 0.1171670000E+00 0.1000000000E+01 P 1 - 1 0.0405000 1.0000000 +1 0.4050000000E-01 0.1000000000E+01 D 1 - 1 0.6500000 1.0000000 +1 0.6500000000E+00 1.0000000 CHLORINE S 6 - 1 25180.1000000 0.0018330 - 2 3780.3500000 0.0140340 - 3 860.4740000 0.0690970 - 4 242.1450000 0.2374520 - 5 77.3349000 0.4830340 - 6 26.2470000 0.3398560 +1 0.2518010000E+05 0.1832959848E-02 +2 0.3780350000E+04 0.1403419883E-01 +3 0.8604740000E+03 0.6909739426E-01 +4 0.2421450000E+03 0.2374519803E+00 +5 0.7733490000E+02 0.4830339599E+00 +6 0.2624700000E+02 0.3398559718E+00 S 6 - 1 491.7650000 -0.0022974 - 2 116.9840000 -0.0307140 - 3 37.4153000 -0.1125280 - 4 13.7834000 0.0450160 - 5 5.4521500 0.5893530 - 6 2.2258800 0.4652060 -P 6 - 1 491.7650000 0.0039894 - 2 116.9840000 0.0303180 - 3 37.4153000 0.1298800 - 4 13.7834000 0.3279510 - 5 5.4521500 0.4535270 - 6 2.2258800 0.2521540 +1 0.4917650000E+03 -0.2297391417E-02 +2 0.1169840000E+03 -0.3071371894E-01 +3 0.3741530000E+02 -0.1125280694E+00 +4 0.1378340000E+02 0.4501632776E-01 +5 0.5452150000E+01 0.5893533634E+00 +6 0.2225880000E+01 0.4652062868E+00 S 3 - 1 3.1864900 -0.2518300 - 2 1.1442700 0.0615890 - 3 0.4203770 1.0601800 +1 0.3186490000E+01 -0.2518280280E+00 +2 0.1144270000E+01 0.6158925141E-01 +3 0.4203770000E+00 0.1060184328E+01 +S 1 +1 0.1426570000E+00 0.1000000000E+01 +S 1 +1 0.4830000000E-01 0.1000000000E+01 +P 6 +1 0.4917650000E+03 0.3989400879E-02 +2 0.1169840000E+03 0.3031770668E-01 +3 0.3741530000E+02 0.1298800286E+00 +4 0.1378340000E+02 0.3279510723E+00 +5 0.5452150000E+01 0.4535271000E+00 +6 0.2225880000E+01 0.2521540556E+00 P 3 - 1 3.1864900 -0.0142990 - 2 1.1442700 0.3235720 - 3 0.4203770 0.7435070 -S 1 - 1 0.1426570 1.0000000 +1 0.3186490000E+01 -0.1429931472E-01 +2 0.1144270000E+01 0.3235723331E+00 +3 0.4203770000E+00 0.7435077653E+00 P 1 - 1 0.1426570 1.0000000 -S 1 - 1 0.0483000 1.0000000 +1 0.1426570000E+00 0.1000000000E+01 P 1 - 1 0.0483000 1.0000000 +1 0.4830000000E-01 0.1000000000E+01 D 1 - 1 0.7500000 1.0000000 +1 0.7500000000E+00 1.0000000 ARGON S 6 - 1 28348.3000000 0.00182526 - 2 4257.6200000 0.01396860 - 3 969.8570000 0.06870730 - 4 273.2630000 0.23620400 - 5 87.3695000 0.48221400 - 6 29.6867000 0.34204300 +1 0.2834830000E+05 0.1825260192E-02 +2 0.4257620000E+04 0.1396860147E-01 +3 0.9698570000E+03 0.6870730723E-01 +4 0.2732630000E+03 0.2362040249E+00 +5 0.8736950000E+02 0.4822140508E+00 +6 0.2968670000E+02 0.3420430360E+00 S 6 - 1 575.8910000 -0.0021597 - 2 136.8160000 -0.0290775 - 3 43.8098000 -0.1108270 - 4 16.2094000 0.0276999 - 5 6.4608400 0.5776130 - 6 2.6511400 0.4886880 -P 6 - 1 575.8910000 0.0038066 - 2 136.8160000 0.0292305 - 3 43.8098000 0.1264670 - 4 16.2094000 0.3235100 - 5 6.4608400 0.4548960 - 6 2.6511400 0.2566300 +1 0.5758910000E+03 -0.2159720895E-02 +2 0.1368160000E+03 -0.2907751206E-01 +3 0.4380980000E+02 -0.1108270460E+00 +4 0.1620940000E+02 0.2769991148E-01 +5 0.6460840000E+01 0.5776132395E+00 +6 0.2651140000E+01 0.4886882026E+00 S 3 - 1 3.8602800 -0.2555920 - 2 1.4137300 0.0378066 - 3 0.5166460 1.0805600 +1 0.3860280000E+01 -0.2555929604E+00 +2 0.1413730000E+01 0.3780674206E-01 +3 0.5166460000E+00 0.1080564060E+01 +S 1 +1 0.1738880000E+00 0.1000000000E+01 +S 1 +1 0.6000000000E-01 0.1000000000E+01 +P 6 +1 0.5758910000E+03 0.3806649842E-02 +2 0.1368160000E+03 0.2923049879E-01 +3 0.4380980000E+02 0.1264669948E+00 +4 0.1620940000E+02 0.3235099866E+00 +5 0.6460840000E+01 0.4548959811E+00 +6 0.2651140000E+01 0.2566299894E+00 P 3 - 1 3.8602800 -0.0159197 - 2 1.4137300 0.3246460 - 3 0.5166460 0.7439900 -S 1 - 1 0.1738880 1.0000000 +1 0.3860280000E+01 -0.1591969040E-01 +2 0.1413730000E+01 0.3246458042E+00 +3 0.5166460000E+00 0.7439895512E+00 P 1 - 1 0.1738880 1.0000000 -S 1 - 1 0.0600000 1.0000000 +1 0.1738880000E+00 0.1000000000E+01 P 1 - 1 0.0600000 1.0000000 +1 0.6000000000E-01 0.1000000000E+01 D 1 - 1 0.8500000 1.0000000 - -POTASSIUM -S 6 - 1 31594.4200000 1.828010E-03 - 2 4744.3300000 1.399403E-02 - 3 1080.4190000 6.887129E-02 - 4 304.2338000 2.369760E-01 - 5 97.2458600 4.829040E-01 - 6 33.0249500 3.404795E-01 -S 6 - 1 622.7625000 -0.0025030 - 2 147.8839000 -0.0331555 - 3 47.3273500 -0.1226387 - 4 17.5149500 0.0535364 - 5 6.9227220 0.6193860 - 6 2.7682770 0.4345878 -P 6 - 1 622.7625000 0.0040946 - 2 147.8839000 0.0314520 - 3 47.3273500 0.1351558 - 4 17.5149500 0.3390500 - 5 6.9227220 0.4629455 - 6 2.7682770 0.2242638 -S 6 - 1 11.8480200 0.0127769 - 2 4.0792110 0.2098767 - 3 1.7634810 -0.0030953 - 4 0.7889270 -0.5593884 - 5 0.3503870 -0.5134760 - 6 0.1463440 -0.0659803 -P 6 - 1 11.8480200 -0.0122138 - 2 4.0792110 -0.0069005 - 3 1.7634810 0.2007466 - 4 0.7889270 0.4281332 - 5 0.3503870 0.3970156 - 6 0.1463440 0.1104718 -S 3 - 1 0.7168010 -0.0523777 - 2 0.2337410 -0.2798503 - 3 0.0386750 1.1415470 -P 3 - 1 0.7168010 0.0316430 - 2 0.2337410 -0.0404616 - 3 0.0386750 1.0120290 -S 1 - 1 0.0165210 1.0000000 -P 1 - 1 0.0165210 1.0000000 -S 1 - 1 0.0047000 1.0000000 -P 1 - 1 0.0047000 1.0000000 -D 1 - 1 0.2000000 1.0000000 - -CALCIUM -S 6 - 1 35264.8600000 1.813501E-03 - 2 5295.5030000 1.388493E-02 - 3 1206.0200000 6.836162E-02 - 4 339.6839000 2.356188E-01 - 5 108.6264000 4.820639E-01 - 6 36.9210300 3.429819E-01 -S 6 - 1 706.3096000 0.0024482 - 2 167.8187000 0.0324150 - 3 53.8255800 0.1226219 - 4 20.0163800 -0.0431696 - 5 7.9702790 -0.6126995 - 6 3.2120590 -0.4487540 -P 6 - 1 706.3096000 0.0040204 - 2 167.8187000 0.0310060 - 3 53.8255800 0.1337279 - 4 20.0163800 0.3367983 - 5 7.9702790 0.4631281 - 6 3.2120590 0.2257532 -S 6 - 1 14.1951800 0.0108450 - 2 4.8808280 0.2088333 - 3 2.1603900 0.0315034 - 4 0.9878990 -0.5526518 - 5 0.4495170 -0.5437997 - 6 0.1873870 -0.0666934 -P 6 - 1 14.1951800 -0.0128962 - 2 4.8808280 -0.0102520 - 3 2.1603900 0.1959781 - 4 0.9878990 0.4357933 - 5 0.4495170 0.3996452 - 6 0.1873870 0.0971364 -S 3 - 1 1.0322710 -0.0443972 - 2 0.3811710 -0.3284563 - 3 0.0651310 1.1630100 -P 3 - 1 1.0322710 -0.4298621 - 2 0.3811710 0.0069358 - 3 0.0651310 0.9705933 -S 1 - 1 0.0260100 1.0000000 -P 1 - 1 0.0260100 1.0000000 -S 1 - 1 0.0071000 1.0000000 -P 1 - 1 0.0071000 1.0000000 -D 1 - 1 0.2000000 1.0000000 - - +1 0.8500000000E+00 1.0000000 +$END \ No newline at end of file diff --git a/data/basis/6-31+g b/data/basis/6-31+g index 83a112a2..915441f8 100644 --- a/data/basis/6-31+g +++ b/data/basis/6-31+g @@ -1,633 +1,542 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-31+G +! Description: 6-31G + diffuse on heavy atoms +! Role: orbital +! Version: 1 (Data from Gaussian 09/GAMESS) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN S 3 - 1 18.7311370 0.03349460 - 2 2.8253937 0.23472695 - 3 0.6401217 0.81375733 +1 0.1873113696E+02 0.3349460434E-01 +2 0.2825394365E+01 0.2347269535E+00 +3 0.6401216923E+00 0.8137573261E+00 S 1 - 1 0.1612778 1.0000000 +1 0.1612777588E+00 1.0000000 HELIUM S 3 - 1 38.4216340 0.0237660 - 2 5.7780300 0.1546790 - 3 1.2417740 0.4696300 +1 0.3842163400E+02 0.4013973935E-01 +2 0.5778030000E+01 0.2612460970E+00 +3 0.1241774000E+01 0.7931846246E+00 S 1 - 1 0.2979640 1.0000000 +1 0.2979640000E+00 1.0000000 LITHIUM S 6 - 1 642.4189200 0.0021426 - 2 96.7985150 0.0162089 - 3 22.0911210 0.0773156 - 4 6.2010703 0.2457860 - 5 1.9351177 0.4701890 - 6 0.6367358 0.3454708 +1 0.6424189150E+03 0.2142607810E-02 +2 0.9679851530E+02 0.1620887150E-01 +3 0.2209112120E+02 0.7731557250E-01 +4 0.6201070250E+01 0.2457860520E+00 +5 0.1935117680E+01 0.4701890040E+00 +6 0.6367357890E+00 0.3454708450E+00 S 3 - 1 2.3249184 -0.0350917 - 2 0.6324306 -0.1912328 - 3 0.0790534 1.0839878 +1 0.2324918408E+01 -0.3509174574E-01 +2 0.6324303556E+00 -0.1912328431E+00 +3 0.7905343475E-01 0.1083987795E+01 +S 1 +1 0.3596197175E-01 0.1000000000E+01 +S 1 +1 0.7400000000E-02 0.1000000000E+01 P 3 - 1 2.3249184 0.0089415 - 2 0.6324306 0.1410095 - 3 0.0790534 0.9453637 -S 1 - 1 0.0359620 1.0000000 +1 0.2324918408E+01 0.8941508043E-02 +2 0.6324303556E+00 0.1410094640E+00 +3 0.7905343475E-01 0.9453636953E+00 P 1 - 1 0.0359620 1.0000000 -S 1 - 1 0.0074000 1.0000000 +1 0.3596197175E-01 0.1000000000E+01 P 1 - 1 0.0074000 1.0000000 +1 0.7400000000E-02 0.1000000000E+01 BERYLLIUM S 6 - 1 1264.5857000 0.0019448 - 2 189.9368100 0.0148351 - 3 43.1590890 0.0720906 - 4 12.0986630 0.2371542 - 5 3.8063232 0.4691987 - 6 1.2728903 0.3565202 +1 0.1264585690E+04 0.1944757590E-02 +2 0.1899368060E+03 0.1483505200E-01 +3 0.4315908900E+02 0.7209054629E-01 +4 0.1209866270E+02 0.2371541500E+00 +5 0.3806323220E+01 0.4691986519E+00 +6 0.1272890300E+01 0.3565202279E+00 S 3 - 1 3.1964631 -0.1126487 - 2 0.7478133 -0.2295064 - 3 0.2199663 1.1869167 +1 0.3196463098E+01 -0.1126487285E+00 +2 0.7478133038E+00 -0.2295064079E+00 +3 0.2199663302E+00 0.1186916764E+01 +S 1 +1 0.8230990070E-01 0.1000000000E+01 +S 1 +1 0.2070000000E-01 0.1000000000E+01 P 3 - 1 3.1964631 0.0559802 - 2 0.7478133 0.2615506 - 3 0.2199663 0.7939723 -S 1 - 1 0.0823099 1.0000000 +1 0.3196463098E+01 0.5598019980E-01 +2 0.7478133038E+00 0.2615506110E+00 +3 0.2199663302E+00 0.7939723389E+00 P 1 - 1 0.0823099 1.0000000 -S 1 - 1 0.0207000 1.0000000 +1 0.8230990070E-01 0.1000000000E+01 P 1 - 1 0.0207000 1.0000000 +1 0.2070000000E-01 0.1000000000E+01 BORON S 6 - 1 2068.8823000 0.0018663 - 2 310.6495700 0.0142515 - 3 70.6830330 0.0695516 - 4 19.8610800 0.2325729 - 5 6.2993048 0.4670787 - 6 2.1270270 0.3634314 +1 0.2068882250E+04 0.1866274590E-02 +2 0.3106495700E+03 0.1425148170E-01 +3 0.7068303300E+02 0.6955161850E-01 +4 0.1986108030E+02 0.2325729330E+00 +5 0.6299304840E+01 0.4670787120E+00 +6 0.2127026970E+01 0.3634314400E+00 S 3 - 1 4.7279710 -0.1303938 - 2 1.1903377 -0.1307889 - 3 0.3594117 1.1309444 +1 0.4727971071E+01 -0.1303937974E+00 +2 0.1190337736E+01 -0.1307889514E+00 +3 0.3594116829E+00 0.1130944484E+01 +S 1 +1 0.1267512469E+00 0.1000000000E+01 +S 1 +1 0.3150000000E-01 0.1000000000E+01 P 3 - 1 4.7279710 0.0745976 - 2 1.1903377 0.3078467 - 3 0.3594117 0.7434568 -S 1 - 1 0.1267512 1.0000000 +1 0.4727971071E+01 0.7459757992E-01 +2 0.1190337736E+01 0.3078466771E+00 +3 0.3594116829E+00 0.7434568342E+00 P 1 - 1 0.1267512 1.0000000 -S 1 - 1 0.0315000 1.0000000 +1 0.1267512469E+00 0.1000000000E+01 P 1 - 1 0.0315000 1.0000000 +1 0.3150000000E-01 0.1000000000E+01 CARBON S 6 - 1 3047.5249000 0.0018347 - 2 457.3695100 0.0140373 - 3 103.9486900 0.0688426 - 4 29.2101550 0.2321844 - 5 9.2866630 0.4679413 - 6 3.1639270 0.3623120 +1 0.3047524880E+04 0.1834737132E-02 +2 0.4573695180E+03 0.1403732281E-01 +3 0.1039486850E+03 0.6884262226E-01 +4 0.2921015530E+02 0.2321844432E+00 +5 0.9286662960E+01 0.4679413484E+00 +6 0.3163926960E+01 0.3623119853E+00 S 3 - 1 7.8682724 -0.1193324 - 2 1.8812885 -0.1608542 - 3 0.5442493 1.1434564 +1 0.7868272350E+01 -0.1193324198E+00 +2 0.1881288540E+01 -0.1608541517E+00 +3 0.5442492580E+00 0.1143456438E+01 +S 1 +1 0.1687144782E+00 0.1000000000E+01 +S 1 +1 0.4380000000E-01 0.1000000000E+01 P 3 - 1 7.8682724 0.0689991 - 2 1.8812885 0.3164240 - 3 0.5442493 0.7443083 -S 1 - 1 0.1687144 1.0000000 +1 0.7868272350E+01 0.6899906659E-01 +2 0.1881288540E+01 0.3164239610E+00 +3 0.5442492580E+00 0.7443082909E+00 P 1 - 1 0.1687144 1.0000000 -S 1 - 1 0.0438000 1.0000000 +1 0.1687144782E+00 0.1000000000E+01 P 1 - 1 0.0438000 1.0000000 +1 0.4380000000E-01 0.1000000000E+01 NITROGEN S 6 - 1 4173.5110000 0.0018348 - 2 627.4579000 0.0139950 - 3 142.9021000 0.0685870 - 4 40.2343300 0.2322410 - 5 12.8202100 0.4690700 - 6 4.3904370 0.3604550 +1 0.4173511460E+04 0.1834772160E-02 +2 0.6274579110E+03 0.1399462700E-01 +3 0.1429020930E+03 0.6858655181E-01 +4 0.4023432930E+02 0.2322408730E+00 +5 0.1282021290E+02 0.4690699481E+00 +6 0.4390437010E+01 0.3604551991E+00 S 3 - 1 11.6263580 -0.1149610 - 2 2.7162800 -0.1691180 - 3 0.7722180 1.1458520 +1 0.1162636186E+02 -0.1149611817E+00 +2 0.2716279807E+01 -0.1691174786E+00 +3 0.7722183966E+00 0.1145851947E+01 +S 1 +1 0.2120314975E+00 0.1000000000E+01 +S 1 +1 0.6390000000E-01 0.1000000000E+01 P 3 - 1 11.6263580 0.0675800 - 2 2.7162800 0.3239070 - 3 0.7722180 0.7408950 -S 1 - 1 0.2120313 1.0000000 +1 0.1162636186E+02 0.6757974388E-01 +2 0.2716279807E+01 0.3239072959E+00 +3 0.7722183966E+00 0.7408951398E+00 P 1 - 1 0.2120313 1.0000000 -S 1 - 1 0.0639000 1.0000000 +1 0.2120314975E+00 0.1000000000E+01 P 1 - 1 0.0639000 1.0000000 +1 0.6390000000E-01 0.1000000000E+01 OXYGEN S 6 - 1 5484.6717000 0.0018311 - 2 825.2349500 0.0139501 - 3 188.0469600 0.0684451 - 4 52.9645000 0.2327143 - 5 16.8975700 0.4701930 - 6 5.7996353 0.3585209 +1 0.5484671660E+04 0.1831074430E-02 +2 0.8252349460E+03 0.1395017220E-01 +3 0.1880469580E+03 0.6844507810E-01 +4 0.5296450000E+02 0.2327143360E+00 +5 0.1689757040E+02 0.4701928980E+00 +6 0.5799635340E+01 0.3585208530E+00 S 3 - 1 15.5396160 -0.1107775 - 2 3.5999336 -0.1480263 - 3 1.0137618 1.1307670 +1 0.1553961625E+02 -0.1107775495E+00 +2 0.3599933586E+01 -0.1480262627E+00 +3 0.1013761750E+01 0.1130767015E+01 +S 1 +1 0.2700058226E+00 0.1000000000E+01 +S 1 +1 0.8450000000E-01 0.1000000000E+01 P 3 - 1 15.5396160 0.0708743 - 2 3.5999336 0.3397528 - 3 1.0137618 0.7271586 -S 1 - 1 0.2700058 1.0000000 +1 0.1553961625E+02 0.7087426823E-01 +2 0.3599933586E+01 0.3397528391E+00 +3 0.1013761750E+01 0.7271585773E+00 P 1 - 1 0.2700058 1.0000000 -S 1 - 1 0.0845000 1.0000000 +1 0.2700058226E+00 0.1000000000E+01 P 1 - 1 0.0845000 1.0000000 +1 0.8450000000E-01 0.1000000000E+01 FLUORINE S 6 - 1 7001.7130900 0.0018196169 - 2 1051.3660900 0.0139160796 - 3 239.2856900 0.0684053245 - 4 67.3974453 0.233185760 - 5 21.5199573 0.471267439 - 6 7.40310130 0.356618546 +1 0.7001713090E+04 0.1819616901E-02 +2 0.1051366090E+04 0.1391607961E-01 +3 0.2392856900E+03 0.6840532453E-01 +4 0.6739744530E+02 0.2331857601E+00 +5 0.2151995730E+02 0.4712674392E+00 +6 0.7403101300E+01 0.3566185462E+00 S 3 - 1 20.8479528 -0.108506975 - 2 4.80830834 -0.146451658 - 3 1.34406986 1.128688580 +1 0.2084795280E+02 -0.1085069751E+00 +2 0.4808308340E+01 -0.1464516581E+00 +3 0.1344069860E+01 0.1128688581E+01 +S 1 +1 0.3581513930E+00 0.1000000000E+01 +S 1 +1 0.1076000000E+00 0.1000000000E+01 P 3 - 1 20.8479528 0.0716287243 - 2 4.80830834 0.3459121030 - 3 1.34406986 0.7224699570 -S 1 - 1 0.358151393 1.0000000 +1 0.2084795280E+02 0.7162872424E-01 +2 0.4808308340E+01 0.3459121027E+00 +3 0.1344069860E+01 0.7224699564E+00 P 1 - 1 0.358151393 1.0000000 -S 1 - 1 0.1076000 1.0000000 +1 0.3581513930E+00 0.1000000000E+01 P 1 - 1 0.1076000 1.0000000 +1 0.1076000000E+00 0.1000000000E+01 NEON S 6 - 1 8425.8515300 0.0018843481 - 2 1268.5194000 0.0143368994 - 3 289.6214140 0.0701096233 - 4 81.8590040 0.2373732660 - 5 26.2515079 0.4730071260 - 6 9.09472051 0.3484012410 +1 0.8425851530E+04 0.1884348050E-02 +2 0.1268519400E+04 0.1433689940E-01 +3 0.2896214140E+03 0.7010962331E-01 +4 0.8185900400E+02 0.2373732660E+00 +5 0.2625150790E+02 0.4730071261E+00 +6 0.9094720510E+01 0.3484012410E+00 S 3 - 1 26.5321310 -0.107118287 - 2 6.10175501 -0.146163821 - 3 1.69627153 1.127773500 +1 0.2653213100E+02 -0.1071182872E+00 +2 0.6101755010E+01 -0.1461638213E+00 +3 0.1696271530E+01 0.1127773503E+01 +S 1 +1 0.4458187000E+00 0.1000000000E+01 +S 1 +1 0.1300000000E+00 0.1000000000E+01 P 3 - 1 26.5321310 0.0719095885 - 2 6.10175501 0.3495133720 - 3 1.69627153 0.7199405120 -S 1 - 1 0.44581870 1.0000000 +1 0.2653213100E+02 0.7190958851E-01 +2 0.6101755010E+01 0.3495133720E+00 +3 0.1696271530E+01 0.7199405121E+00 P 1 - 1 0.44581870 1.0000000 -S 1 - 1 0.1300000 1.0000000 +1 0.4458187000E+00 0.1000000000E+01 P 1 - 1 0.1300000 1.0000000 +1 0.1300000000E+00 0.1000000000E+01 SODIUM S 6 - 1 9993.2000000 0.0019377 - 2 1499.8900000 0.0148070 - 3 341.9510000 0.0727060 - 4 94.6797000 0.2526290 - 5 29.7345000 0.4932420 - 6 10.0063000 0.3131690 +1 0.9993200000E+04 0.1937659277E-02 +2 0.1499890000E+04 0.1480699448E-01 +3 0.3419510000E+03 0.7270547288E-01 +4 0.9467960000E+02 0.2526289058E+00 +5 0.2973450000E+02 0.4932418160E+00 +6 0.1000630000E+02 0.3131688832E+00 S 6 - 1 150.9630000 -0.0035421 - 2 35.5878000 -0.0439590 - 3 11.1683000 -0.1097521 - 4 3.9020100 0.1873980 - 5 1.3817700 0.6466990 - 6 0.4663820 0.3060580 -P 6 - 1 150.9630000 0.0050017 - 2 35.5878000 0.0355110 - 3 11.1683000 0.1428250 - 4 3.9020100 0.3386200 - 5 1.3817700 0.4515790 - 6 0.4663820 0.2732710 +1 0.1509630000E+03 -0.3542083504E-02 +2 0.3558780000E+02 -0.4395884348E-01 +3 0.1116830000E+02 -0.1097521086E+00 +4 0.3902010000E+01 0.1873981854E+00 +5 0.1381770000E+01 0.6466996397E+00 +6 0.4663820000E+00 0.3060583027E+00 S 3 - 1 0.4979660 -0.2485030 - 2 0.0843530 -0.1317040 - 3 0.0666350 1.2335200 +1 0.4979660000E+00 -0.2485031593E+00 +2 0.8435290000E-01 -0.1317040844E+00 +3 0.6663500000E-01 0.1233520791E+01 +S 1 +1 0.2595440000E-01 0.1000000000E+01 +S 1 +1 0.7600000000E-02 0.1000000000E+01 +P 6 +1 0.1509630000E+03 0.5001659710E-02 +2 0.3558780000E+02 0.3551089794E-01 +3 0.1116830000E+02 0.1428249917E+00 +4 0.3902010000E+01 0.3386199803E+00 +5 0.1381770000E+01 0.4515789738E+00 +6 0.4663820000E+00 0.2732709841E+00 P 3 - 1 0.4979660 -0.0230230 - 2 0.0843530 0.9503590 - 3 0.0666350 0.0598580 -S 1 - 1 0.0259544 1.0000000 +1 0.4979660000E+00 -0.2302250043E-01 +2 0.8435290000E-01 0.9503590176E+00 +3 0.6663500000E-01 0.5985790111E-01 P 1 - 1 0.0259544 1.0000000 -S 1 - 1 0.0076000 1.0000000 +1 0.2595440000E-01 0.1000000000E+01 P 1 - 1 0.0076000 1.0000000 +1 0.7600000000E-02 0.1000000000E+01 MAGNESIUM S 6 - 1 11722.8000000 0.0019778 - 2 1759.9300000 0.0151140 - 3 400.8460000 0.0739110 - 4 112.8070000 0.2491910 - 5 35.9997000 0.4879280 - 6 12.1828000 0.3196620 +1 0.1172280000E+05 0.1977829317E-02 +2 0.1759930000E+04 0.1511399478E-01 +3 0.4008460000E+03 0.7391077448E-01 +4 0.1128070000E+03 0.2491909140E+00 +5 0.3599970000E+02 0.4879278316E+00 +6 0.1218280000E+02 0.3196618896E+00 S 6 - 1 189.1800000 -0.0032372 - 2 45.2119000 -0.0410080 - 3 14.3563000 -0.1126000 -P 6 - 1 189.1800000 0.0049281 - 2 45.2119000 0.0349890 - 3 14.3563000 0.1407250 - 4 5.1388600 0.1486330 0.3336420 - 5 1.9065200 0.6164970 0.4449400 - 6 0.7058870 0.3648290 0.2692540 +1 0.1891800000E+03 -0.3237170471E-02 +2 0.4521190000E+02 -0.4100790597E-01 +3 0.1435630000E+02 -0.1126000164E+00 +4 0.5138860000E+01 0.1486330216E+00 +5 0.1906520000E+01 0.6164970898E+00 +6 0.7058870000E+00 0.3648290531E+00 S 3 - 1 0.9293400 -0.2122900 - 2 0.2690350 -0.1079850 - 3 0.1173790 1.1758400 +1 0.9293400000E+00 -0.2122908985E+00 +2 0.2690350000E+00 -0.1079854570E+00 +3 0.1173790000E+00 0.1175844977E+01 +S 1 +1 0.4210610000E-01 0.1000000000E+01 +S 1 +1 0.1460000000E-01 0.1000000000E+01 +P 6 +1 0.1891800000E+03 0.4928129921E-02 +2 0.4521190000E+02 0.3498879944E-01 +3 0.1435630000E+02 0.1407249977E+00 +4 0.5138860000E+01 0.3336419947E+00 +5 0.1906520000E+01 0.4449399929E+00 +6 0.7058870000E+00 0.2692539957E+00 P 3 - 1 0.9293400 -0.0224190 - 2 0.2690350 0.1922700 - 3 0.1173790 0.8461810 -S 1 - 1 0.0421061 1.0000000 +1 0.9293400000E+00 -0.2241918123E-01 +2 0.2690350000E+00 0.1922708390E+00 +3 0.1173790000E+00 0.8461802916E+00 P 1 - 1 0.0421061 1.0000000 -S 1 - 1 0.0146000 1.0000000 +1 0.4210610000E-01 0.1000000000E+01 P 1 - 1 0.0146000 1.0000000 +1 0.1460000000E-01 0.1000000000E+01 ALUMINUM S 6 - 1 13983.1000000 0.00194267 - 2 2098.7500000 0.0148599 - 3 477.7050000 0.0728494 - 4 134.3600000 0.2468300 - 5 42.8709000 0.4872580 - 6 14.5189000 0.3234960 +1 0.1398310000E+05 0.1942669947E-02 +2 0.2098750000E+04 0.1485989959E-01 +3 0.4777050000E+03 0.7284939800E-01 +4 0.1343600000E+03 0.2468299932E+00 +5 0.4287090000E+02 0.4872579866E+00 +6 0.1451890000E+02 0.3234959911E+00 S 6 - 1 239.6680000 -0.00292619 - 2 57.4419000 -0.0374080 - 3 18.2859000 -0.1144870 - 4 6.5991400 0.1156350 - 5 2.4904900 0.6125950 - 6 0.9445400 0.3937990 -P 6 - 1 239.6680000 0.00460285 - 2 57.4419000 0.0331990 - 3 18.2859000 0.1362820 - 4 6.5991400 0.3304760 - 5 2.4904900 0.4491460 - 6 0.9445400 0.2657040 +1 0.2396680000E+03 -0.2926190028E-02 +2 0.5744190000E+02 -0.3740830036E-01 +3 0.1828590000E+02 -0.1144870011E+00 +4 0.6599140000E+01 0.1156350011E+00 +5 0.2490490000E+01 0.6125950058E+00 +6 0.9445450000E+00 0.3937990037E+00 S 3 - 1 1.2779000 -0.2276060 - 2 0.3975900 0.00144583 - 3 0.1600950 1.0927900 +1 0.1277900000E+01 -0.2276069245E+00 +2 0.3975900000E+00 0.1445835873E-02 +3 0.1600950000E+00 0.1092794439E+01 +S 1 +1 0.5565770000E-01 0.1000000000E+01 +S 1 +1 0.3180000000E-01 0.1000000000E+01 +P 6 +1 0.2396680000E+03 0.4602845582E-02 +2 0.5744190000E+02 0.3319896813E-01 +3 0.1828590000E+02 0.1362818692E+00 +4 0.6599140000E+01 0.3304756828E+00 +5 0.2490490000E+01 0.4491455689E+00 +6 0.9445450000E+00 0.2657037450E+00 P 3 - 1 1.2779000 -0.0175130 - 2 0.3975900 0.2445330 - 3 0.1600950 0.8049340 -S 1 - 1 0.0556577 1.0000000 +1 0.1277900000E+01 -0.1751260189E-01 +2 0.3975900000E+00 0.2445330264E+00 +3 0.1600950000E+00 0.8049340867E+00 P 1 - 1 0.0556577 1.0000000 -S 1 - 1 0.0318000 1.0000000 +1 0.5565770000E-01 0.1000000000E+01 P 1 - 1 0.0318000 1.0000000 +1 0.3180000000E-01 0.1000000000E+01 SILICON S 6 - 1 16115.9000000 0.00195948 - 2 2425.5800000 0.01492880 - 3 553.8670000 0.07284780 - 4 156.3400000 0.24613000 - 5 50.0683000 0.48591400 - 6 17.0178000 0.32500200 +1 0.1611590000E+05 0.1959480216E-02 +2 0.2425580000E+04 0.1492880164E-01 +3 0.5538670000E+03 0.7284780801E-01 +4 0.1563400000E+03 0.2461300271E+00 +5 0.5006830000E+02 0.4859140535E+00 +6 0.1701780000E+02 0.3250020358E+00 S 6 - 1 292.7180000 -0.00278094 - 2 69.8731000 -0.03571460 - 3 22.3363000 -0.11498500 - 4 8.1503900 0.09356340 - 5 3.1345800 0.60301700 - 6 1.2254300 0.41895900 -P 6 - 1 292.7180000 0.00443826 - 2 69.8731000 0.03266790 - 3 22.3363000 0.13472100 - 4 8.1503900 0.32867800 - 5 3.1345800 0.44964000 - 6 1.2254300 0.26137200 +1 0.2927180000E+03 -0.2780941415E-02 +2 0.6987310000E+02 -0.3571461817E-01 +3 0.2233630000E+02 -0.1149850585E+00 +4 0.8150390000E+01 0.9356344760E-01 +5 0.3134580000E+01 0.6030173068E+00 +6 0.1225430000E+01 0.4189592131E+00 S 3 - 1 1.7273800 -0.24463000 - 2 0.5729220 0.00431572 - 3 0.2221920 1.09818000 +1 0.1727380000E+01 -0.2446310042E+00 +2 0.5729220000E+00 0.4315737717E-02 +3 0.2221920000E+00 0.1098184508E+01 +S 1 +1 0.7783690000E-01 0.1000000000E+01 +S 1 +1 0.3310000000E-01 0.1000000000E+01 +P 6 +1 0.2927180000E+03 0.4438264521E-02 +2 0.6987310000E+02 0.3266793328E-01 +3 0.2233630000E+02 0.1347211372E+00 +4 0.8150390000E+01 0.3286783348E+00 +5 0.3134580000E+01 0.4496404580E+00 +6 0.1225430000E+01 0.2613722662E+00 P 3 - 1 1.7273800 -0.01779510 - 2 0.5729220 0.25353900 - 3 0.2221920 0.80066900 -S 1 - 1 0.0778369 1.00000000 +1 0.1727380000E+01 -0.1779510605E-01 +2 0.5729220000E+00 0.2535390863E+00 +3 0.2221920000E+00 0.8006692724E+00 P 1 - 1 0.0778369 1.00000000 -S 1 - 1 0.0331000 1.0000000 +1 0.7783690000E-01 0.1000000000E+01 P 1 - 1 0.0331000 1.0000000 +1 0.3310000000E-01 0.1000000000E+01 -PHOSPHOROUS +PHOSPHORUS S 6 - 1 19413.3000000 0.0018516 - 2 2909.4200000 0.0142062 - 3 661.3640000 0.0699995 - 4 185.7590000 0.2400790 - 5 59.1943000 0.4847620 - 6 20.0310000 0.3352000 +1 0.1941330000E+05 0.1851598923E-02 +2 0.2909420000E+04 0.1420619174E-01 +3 0.6613640000E+03 0.6999945928E-01 +4 0.1857590000E+03 0.2400788603E+00 +5 0.5919430000E+02 0.4847617180E+00 +6 0.2003100000E+02 0.3351998050E+00 S 6 - 1 339.4780000 -0.00278217 - 2 81.0101000 -0.0360499 - 3 25.8780000 -0.1166310 - 4 9.4522100 0.0968328 - 5 3.6656600 0.6144180 - 6 1.4674600 0.4037980 -P 6 - 1 339.4780000 0.00456462 - 2 81.0101000 0.03369360 - 3 25.8780000 0.13975500 - 4 9.4522100 0.33936200 - 5 3.6656600 0.45092100 - 6 1.4674600 0.23858600 +1 0.3394780000E+03 -0.2782170105E-02 +2 0.8101010000E+02 -0.3604990135E-01 +3 0.2587800000E+02 -0.1166310044E+00 +4 0.9452210000E+01 0.9683280364E-01 +5 0.3665660000E+01 0.6144180231E+00 +6 0.1467460000E+01 0.4037980152E+00 S 3 - 1 2.1562300 -0.2529230 - 2 0.7489970 0.0328517 - 3 0.2831450 1.0812500 +1 0.2156230000E+01 -0.2529241139E+00 +2 0.7489970000E+00 0.3285184468E-01 +3 0.2831450000E+00 0.1081254762E+01 +S 1 +1 0.9983170000E-01 0.1000000000E+01 +S 1 +1 0.3480000000E-01 0.1000000000E+01 +P 6 +1 0.3394780000E+03 0.4564616191E-02 +2 0.8101010000E+02 0.3369357188E-01 +3 0.2587800000E+02 0.1397548834E+00 +4 0.9452210000E+01 0.3393617168E+00 +5 0.3665660000E+01 0.4509206237E+00 +6 0.1467460000E+01 0.2385858009E+00 P 3 - 1 2.1562300 -0.01776530 - 2 0.7489970 0.27405800 - 3 0.2831450 0.78542100 -S 1 - 1 0.0998317 1.0000000 +1 0.2156230000E+01 -0.1776531273E-01 +2 0.7489970000E+00 0.2740581964E+00 +3 0.2831450000E+00 0.7854215630E+00 P 1 - 1 0.0998317 1.0000000 -S 1 - 1 0.0348000 1.0000000 +1 0.9983170000E-01 0.1000000000E+01 P 1 - 1 0.0348000 1.0000000 +1 0.3480000000E-01 0.1000000000E+01 SULFUR S 6 - 1 21917.1000000 0.0018690 - 2 3301.4900000 0.0142300 - 3 754.1460000 0.0696960 - 4 212.7110000 0.2384870 - 5 67.9896000 0.4833070 - 6 23.0515000 0.3380740 +1 0.2191710000E+05 0.1869240849E-02 +2 0.3301490000E+04 0.1423030646E-01 +3 0.7541460000E+03 0.6969623166E-01 +4 0.2127110000E+03 0.2384871083E+00 +5 0.6798960000E+02 0.4833072195E+00 +6 0.2305150000E+02 0.3380741536E+00 S 6 - 1 423.7350000 -0.0023767 - 2 100.7100000 -0.0316930 - 3 32.1599000 -0.1133170 - 4 11.8079000 0.0560900 - 5 4.6311000 0.5922550 - 6 1.8702500 0.4550060 -P 6 - 1 423.7350000 0.0040610 - 2 100.7100000 0.0306810 - 3 32.1599000 0.1304520 - 4 11.8079000 0.3272050 - 5 4.6311000 0.4528510 - 6 1.8702500 0.2560420 +1 0.4237350000E+03 -0.2376770499E-02 +2 0.1007100000E+03 -0.3169300665E-01 +3 0.3215990000E+02 -0.1133170238E+00 +4 0.1180790000E+02 0.5609001177E-01 +5 0.4631100000E+01 0.5922551243E+00 +6 0.1870250000E+01 0.4550060955E+00 S 3 - 1 2.6158400 -0.2503740 - 2 0.9221670 0.0669570 - 3 0.3412870 1.0545100 +1 0.2615840000E+01 -0.2503731142E+00 +2 0.9221670000E+00 0.6695676310E-01 +3 0.3412870000E+00 0.1054506269E+01 +S 1 +1 0.1171670000E+00 0.1000000000E+01 +S 1 +1 0.4050000000E-01 0.1000000000E+01 +P 6 +1 0.4237350000E+03 0.4061009982E-02 +2 0.1007100000E+03 0.3068129986E-01 +3 0.3215990000E+02 0.1304519994E+00 +4 0.1180790000E+02 0.3272049985E+00 +5 0.4631100000E+01 0.4528509980E+00 +6 0.1870250000E+01 0.2560419989E+00 P 3 - 1 2.6158400 -0.0145110 - 2 0.9221670 0.3102630 - 3 0.3412870 0.7544830 -S 1 - 1 0.1171670 1.0000000 +1 0.2615840000E+01 -0.1451048955E-01 +2 0.9221670000E+00 0.3102627765E+00 +3 0.3412870000E+00 0.7544824565E+00 P 1 - 1 0.1171670 1.0000000 -S 1 - 1 0.0405000 1.0000000 +1 0.1171670000E+00 0.1000000000E+01 P 1 - 1 0.0405000 1.0000000 +1 0.4050000000E-01 0.1000000000E+01 CHLORINE S 6 - 1 25180.1000000 0.0018330 - 2 3780.3500000 0.0140340 - 3 860.4740000 0.0690970 - 4 242.1450000 0.2374520 - 5 77.3349000 0.4830340 - 6 26.2470000 0.3398560 +1 0.2518010000E+05 0.1832959848E-02 +2 0.3780350000E+04 0.1403419883E-01 +3 0.8604740000E+03 0.6909739426E-01 +4 0.2421450000E+03 0.2374519803E+00 +5 0.7733490000E+02 0.4830339599E+00 +6 0.2624700000E+02 0.3398559718E+00 S 6 - 1 491.7650000 -0.0022974 - 2 116.9840000 -0.0307140 - 3 37.4153000 -0.1125280 - 4 13.7834000 0.0450160 - 5 5.4521500 0.5893530 - 6 2.2258800 0.4652060 -P 6 - 1 491.7650000 0.0039894 - 2 116.9840000 0.0303180 - 3 37.4153000 0.1298800 - 4 13.7834000 0.3279510 - 5 5.4521500 0.4535270 - 6 2.2258800 0.2521540 +1 0.4917650000E+03 -0.2297391417E-02 +2 0.1169840000E+03 -0.3071371894E-01 +3 0.3741530000E+02 -0.1125280694E+00 +4 0.1378340000E+02 0.4501632776E-01 +5 0.5452150000E+01 0.5893533634E+00 +6 0.2225880000E+01 0.4652062868E+00 S 3 - 1 3.1864900 -0.2518300 - 2 1.1442700 0.0615890 - 3 0.4203770 1.0601800 +1 0.3186490000E+01 -0.2518280280E+00 +2 0.1144270000E+01 0.6158925141E-01 +3 0.4203770000E+00 0.1060184328E+01 +S 1 +1 0.1426570000E+00 0.1000000000E+01 +S 1 +1 0.4830000000E-01 0.1000000000E+01 +P 6 +1 0.4917650000E+03 0.3989400879E-02 +2 0.1169840000E+03 0.3031770668E-01 +3 0.3741530000E+02 0.1298800286E+00 +4 0.1378340000E+02 0.3279510723E+00 +5 0.5452150000E+01 0.4535271000E+00 +6 0.2225880000E+01 0.2521540556E+00 P 3 - 1 3.1864900 -0.0142990 - 2 1.1442700 0.3235720 - 3 0.4203770 0.7435070 -S 1 - 1 0.1426570 1.0000000 +1 0.3186490000E+01 -0.1429931472E-01 +2 0.1144270000E+01 0.3235723331E+00 +3 0.4203770000E+00 0.7435077653E+00 P 1 - 1 0.1426570 1.0000000 -S 1 - 1 0.0483000 1.0000000 +1 0.1426570000E+00 0.1000000000E+01 P 1 - 1 0.0483000 1.0000000 +1 0.4830000000E-01 0.1000000000E+01 ARGON S 6 - 1 28348.3000000 0.00182526 - 2 4257.6200000 0.01396860 - 3 969.8570000 0.06870730 - 4 273.2630000 0.23620400 - 5 87.3695000 0.48221400 - 6 29.6867000 0.34204300 +1 0.2834830000E+05 0.1825260192E-02 +2 0.4257620000E+04 0.1396860147E-01 +3 0.9698570000E+03 0.6870730723E-01 +4 0.2732630000E+03 0.2362040249E+00 +5 0.8736950000E+02 0.4822140508E+00 +6 0.2968670000E+02 0.3420430360E+00 S 6 - 1 575.8910000 -0.00215972 - 2 136.8160000 -0.02907750 - 3 43.8098000 -0.11082700 - 4 16.2094000 0.02769990 - 5 6.4608400 0.57761300 - 6 2.6511400 0.48868800 -P 6 - 1 575.8910000 0.00380665 - 2 136.8160000 0.02923050 - 3 43.8098000 0.12646700 - 4 16.2094000 0.32351000 - 5 6.4608400 0.45489600 - 6 2.6511400 0.25663000 +1 0.5758910000E+03 -0.2159720895E-02 +2 0.1368160000E+03 -0.2907751206E-01 +3 0.4380980000E+02 -0.1108270460E+00 +4 0.1620940000E+02 0.2769991148E-01 +5 0.6460840000E+01 0.5776132395E+00 +6 0.2651140000E+01 0.4886882026E+00 S 3 - 1 3.8602800 -0.2555920 - 2 1.4137300 0.0378066 - 3 0.5166460 1.0805600 +1 0.3860280000E+01 -0.2555929604E+00 +2 0.1413730000E+01 0.3780674206E-01 +3 0.5166460000E+00 0.1080564060E+01 +S 1 +1 0.1738880000E+00 0.1000000000E+01 +S 1 +1 0.6000000000E-01 0.1000000000E+01 +P 6 +1 0.5758910000E+03 0.3806649842E-02 +2 0.1368160000E+03 0.2923049879E-01 +3 0.4380980000E+02 0.1264669948E+00 +4 0.1620940000E+02 0.3235099866E+00 +5 0.6460840000E+01 0.4548959811E+00 +6 0.2651140000E+01 0.2566299894E+00 P 3 - 1 3.8602800 -0.01591970 - 2 1.4137300 0.32464600 - 3 0.5166460 0.74399000 -S 1 - 1 0.1738880 1.0000000 +1 0.3860280000E+01 -0.1591969040E-01 +2 0.1413730000E+01 0.3246458042E+00 +3 0.5166460000E+00 0.7439895512E+00 P 1 - 1 0.1738880 1.0000000 -S 1 - 1 0.0600000 1.0000000 +1 0.1738880000E+00 0.1000000000E+01 P 1 - 1 0.0600000 1.0000000 - -POTASSIUM -S 6 - 1 31594.4200000 1.828010E-03 - 2 4744.3300000 1.399403E-02 - 3 1080.4190000 6.887129E-02 - 4 304.2338000 2.369760E-01 - 5 97.2458600 4.829040E-01 - 6 33.0249500 3.404795E-01 -S 6 - 1 622.7625000 -2.502976E-03 - 2 147.8839000 -3.315550E-02 - 3 47.3273500 -1.226387E-01 - 4 17.5149500 5.353643E-02 - 5 6.9227220 6.193860E-01 - 6 2.7682770 4.345878E-01 -P 6 - 1 622.7625000 4.094637E-03 - 2 147.8839000 3.145199E-02 - 3 47.3273500 1.351558E-01 - 4 17.5149500 3.390500E-01 - 5 6.9227220 4.629455E-01 - 6 2.7682770 2.242638E-01 -S 6 - 1 11.8480200 1.277689E-02 - 2 4.0792110 2.098767E-01 - 3 1.7634810 -3.095274E-03 - 4 0.7889270 -5.593884E-01 - 5 0.3503870 -5.134760E-01 - 6 0.1463440 -6.598035E-02 -P 6 - 1 11.8480200 -1.221377E-02 - 2 4.0792110 -6.900537E-03 - 3 1.7634810 2.007466E-01 - 4 0.7889270 4.281332E-01 - 5 0.3503870 3.970156E-01 - 6 0.1463440 1.104718E-01 -S 3 - 1 0.7168010 -5.237772E-02 - 2 0.2337410 -2.798503E-01 - 3 0.0386750 1.141547E+00 -P 3 - 1 0.7168010 0.0316430 - 2 0.2337410 -0.0404616 - 3 0.0386750 1.0120290 -S 1 - 1 0.0165210 1.000000E+00 -P 1 - 1 0.0165210 1.000000E+00 -S 1 - 1 0.0047000 1.0000000 -P 1 - 1 0.0047000 1.0000000 - -CALCIUM -S 6 - 1 35264.8600000 1.813501E-03 - 2 5295.5030000 1.388493E-02 - 3 1206.0200000 6.836162E-02 - 4 339.6839000 2.356188E-01 - 5 108.6264000 4.820639E-01 - 6 36.9210300 3.429819E-01 -S 6 - 1 706.3096000 2.448225E-03 - 2 167.8187000 3.241504E-02 - 3 53.8255800 1.226219E-01 - 4 20.0163800 -4.316965E-02 - 5 7.9702790 -6.126995E-01 - 6 3.2120590 -4.487540E-01 -P 6 - 1 706.3096000 4.020371E-03 - 2 167.8187000 3.100601E-02 - 3 53.8255800 1.337279E-01 - 4 20.0163800 3.367983E-01 - 5 7.9702790 4.631281E-01 - 6 3.2120590 2.257532E-01 -S 6 - 1 14.1951800 1.084500E-02 - 2 4.8808280 2.088333E-01 - 3 2.1603900 3.150338E-02 - 4 0.9878990 -5.526518E-01 - 5 0.4495170 -5.437997E-01 - 6 0.1873870 -6.669342E-02 -P 6 - 1 14.1951800 -1.289621E-02 - 2 4.8808280 -1.025198E-02 - 3 2.1603900 1.959781E-01 - 4 0.9878990 4.357933E-01 - 5 0.4495170 3.996452E-01 - 6 0.1873870 9.713636E-02 -S 3 - 1 1.0322710 -4.439720E-02 - 2 0.3811710 -3.284563E-01 - 3 0.0651310 1.163010E+00 -P 3 - 1 1.0322710 -0.4298621 - 2 0.3811710 0.006935829 - 3 0.0651310 0.9705933 -S 1 - 1 0.0260100 1.000000E+00 -P 1 - 1 0.0260100 1.000000E+00 -S 1 - 1 0.0071000 1.0000000 -P 1 - 1 0.0071000 1.0000000 - - - +1 0.6000000000E-01 0.1000000000E+01 +$END \ No newline at end of file diff --git a/data/basis/6-31+g_star b/data/basis/6-31+g_star index bc112c64..5f1920e7 100644 --- a/data/basis/6-31+g_star +++ b/data/basis/6-31+g_star @@ -1,3 +1,18 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-31+G* +! Description: 6-31G + diffuse and polarization functions on heavy +! atoms +! Role: orbital +! Version: 1 (Data from Gaussian 09/GAMESS) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN S 3 1 0.1873113696E+02 0.3349460434E-01 @@ -16,656 +31,545 @@ S 1 LITHIUM S 6 - 1 642.4189200 0.0021426 - 2 96.7985150 0.0162089 - 3 22.0911210 0.0773156 - 4 6.2010703 0.2457860 - 5 1.9351177 0.4701890 - 6 0.6367358 0.3454708 +1 0.6424189150E+03 0.2142607810E-02 +2 0.9679851530E+02 0.1620887150E-01 +3 0.2209112120E+02 0.7731557250E-01 +4 0.6201070250E+01 0.2457860520E+00 +5 0.1935117680E+01 0.4701890040E+00 +6 0.6367357890E+00 0.3454708450E+00 S 3 - 1 2.3249184 -0.0350917 - 2 0.6324306 -0.1912328 - 3 0.0790534 1.0839878 +1 0.2324918408E+01 -0.3509174574E-01 +2 0.6324303556E+00 -0.1912328431E+00 +3 0.7905343475E-01 0.1083987795E+01 +S 1 +1 0.3596197175E-01 0.1000000000E+01 +S 1 +1 0.7400000000E-02 0.1000000000E+01 P 3 - 1 2.3249184 0.0089415 - 2 0.6324306 0.1410095 - 3 0.0790534 0.9453637 -S 1 - 1 0.0359620 1.0000000 +1 0.2324918408E+01 0.8941508043E-02 +2 0.6324303556E+00 0.1410094640E+00 +3 0.7905343475E-01 0.9453636953E+00 P 1 - 1 0.0359620 1.0000000 -S 1 - 1 0.0074000 1.0000000 +1 0.3596197175E-01 0.1000000000E+01 P 1 - 1 0.0074000 1.0000000 +1 0.7400000000E-02 0.1000000000E+01 D 1 - 1 0.2000000 1.0000000 +1 0.2000000000E+00 1.0000000 BERYLLIUM S 6 - 1 1264.5857000 0.0019448 - 2 189.9368100 0.0148351 - 3 43.1590890 0.0720906 - 4 12.0986630 0.2371542 - 5 3.8063232 0.4691987 - 6 1.2728903 0.3565202 +1 0.1264585690E+04 0.1944757590E-02 +2 0.1899368060E+03 0.1483505200E-01 +3 0.4315908900E+02 0.7209054629E-01 +4 0.1209866270E+02 0.2371541500E+00 +5 0.3806323220E+01 0.4691986519E+00 +6 0.1272890300E+01 0.3565202279E+00 S 3 - 1 3.1964631 -0.1126487 - 2 0.7478133 -0.2295064 - 3 0.2199663 1.1869167 +1 0.3196463098E+01 -0.1126487285E+00 +2 0.7478133038E+00 -0.2295064079E+00 +3 0.2199663302E+00 0.1186916764E+01 +S 1 +1 0.8230990070E-01 0.1000000000E+01 +S 1 +1 0.2070000000E-01 0.1000000000E+01 P 3 - 1 3.1964631 0.0559802 - 2 0.7478133 0.2615506 - 3 0.2199663 0.7939723 -S 1 - 1 0.0823099 1.0000000 +1 0.3196463098E+01 0.5598019980E-01 +2 0.7478133038E+00 0.2615506110E+00 +3 0.2199663302E+00 0.7939723389E+00 P 1 - 1 0.0823099 1.0000000 -S 1 - 1 0.0207000 1.0000000 +1 0.8230990070E-01 0.1000000000E+01 P 1 - 1 0.0207000 1.0000000 +1 0.2070000000E-01 0.1000000000E+01 D 1 - 1 0.4000000 1.0000000 +1 0.4000000000E+00 1.0000000 BORON S 6 - 1 2068.8823000 0.0018663 - 2 310.6495700 0.0142515 - 3 70.6830330 0.0695516 - 4 19.8610800 0.2325729 - 5 6.2993048 0.4670787 - 6 2.1270270 0.3634314 +1 0.2068882250E+04 0.1866274590E-02 +2 0.3106495700E+03 0.1425148170E-01 +3 0.7068303300E+02 0.6955161850E-01 +4 0.1986108030E+02 0.2325729330E+00 +5 0.6299304840E+01 0.4670787120E+00 +6 0.2127026970E+01 0.3634314400E+00 S 3 - 1 4.7279710 -0.1303938 - 2 1.1903377 -0.1307889 - 3 0.3594117 1.1309444 +1 0.4727971071E+01 -0.1303937974E+00 +2 0.1190337736E+01 -0.1307889514E+00 +3 0.3594116829E+00 0.1130944484E+01 +S 1 +1 0.1267512469E+00 0.1000000000E+01 +S 1 +1 0.3150000000E-01 0.1000000000E+01 P 3 - 1 4.7279710 0.0745976 - 2 1.1903377 0.3078467 - 3 0.3594117 0.7434568 -S 1 - 1 0.1267512 1.0000000 +1 0.4727971071E+01 0.7459757992E-01 +2 0.1190337736E+01 0.3078466771E+00 +3 0.3594116829E+00 0.7434568342E+00 P 1 - 1 0.1267512 1.0000000 -S 1 - 1 0.0315000 1.0000000 +1 0.1267512469E+00 0.1000000000E+01 P 1 - 1 0.0315000 1.0000000 +1 0.3150000000E-01 0.1000000000E+01 D 1 - 1 0.6000000 1.0000000 +1 0.6000000000E+00 1.0000000 CARBON S 6 - 1 3047.5249000 0.0018347 - 2 457.3695100 0.0140373 - 3 103.9486900 0.0688426 - 4 29.2101550 0.2321844 - 5 9.2866630 0.4679413 - 6 3.1639270 0.3623120 +1 0.3047524880E+04 0.1834737132E-02 +2 0.4573695180E+03 0.1403732281E-01 +3 0.1039486850E+03 0.6884262226E-01 +4 0.2921015530E+02 0.2321844432E+00 +5 0.9286662960E+01 0.4679413484E+00 +6 0.3163926960E+01 0.3623119853E+00 S 3 - 1 7.8682724 -0.1193324 - 2 1.8812885 -0.1608542 - 3 0.5442493 1.1434564 +1 0.7868272350E+01 -0.1193324198E+00 +2 0.1881288540E+01 -0.1608541517E+00 +3 0.5442492580E+00 0.1143456438E+01 +S 1 +1 0.1687144782E+00 0.1000000000E+01 +S 1 +1 0.4380000000E-01 0.1000000000E+01 P 3 - 1 7.8682724 0.0689991 - 2 1.8812885 0.3164240 - 3 0.5442493 0.7443083 -S 1 - 1 0.1687144 1.0000000 +1 0.7868272350E+01 0.6899906659E-01 +2 0.1881288540E+01 0.3164239610E+00 +3 0.5442492580E+00 0.7443082909E+00 P 1 - 1 0.1687144 1.0000000 -S 1 - 1 0.0438000 1.0000000 +1 0.1687144782E+00 0.1000000000E+01 P 1 - 1 0.0438000 1.0000000 +1 0.4380000000E-01 0.1000000000E+01 D 1 - 1 0.8000000 1.0000000 +1 0.8000000000E+00 1.0000000 NITROGEN S 6 - 1 4173.5110000 0.0018348 - 2 627.4579000 0.0139950 - 3 142.9021000 0.0685870 - 4 40.2343300 0.2322410 - 5 12.8202100 0.4690700 - 6 4.3904370 0.3604550 +1 0.4173511460E+04 0.1834772160E-02 +2 0.6274579110E+03 0.1399462700E-01 +3 0.1429020930E+03 0.6858655181E-01 +4 0.4023432930E+02 0.2322408730E+00 +5 0.1282021290E+02 0.4690699481E+00 +6 0.4390437010E+01 0.3604551991E+00 S 3 - 1 11.6263580 -0.1149610 - 2 2.7162800 -0.1691180 - 3 0.7722180 1.1458520 +1 0.1162636186E+02 -0.1149611817E+00 +2 0.2716279807E+01 -0.1691174786E+00 +3 0.7722183966E+00 0.1145851947E+01 +S 1 +1 0.2120314975E+00 0.1000000000E+01 +S 1 +1 0.6390000000E-01 0.1000000000E+01 P 3 - 1 11.6263580 0.0675800 - 2 2.7162800 0.3239070 - 3 0.7722180 0.7408950 -S 1 - 1 0.2120313 1.0000000 +1 0.1162636186E+02 0.6757974388E-01 +2 0.2716279807E+01 0.3239072959E+00 +3 0.7722183966E+00 0.7408951398E+00 P 1 - 1 0.2120313 1.0000000 -S 1 - 1 0.0639000 1.0000000 +1 0.2120314975E+00 0.1000000000E+01 P 1 - 1 0.0639000 1.0000000 +1 0.6390000000E-01 0.1000000000E+01 D 1 - 1 0.8000000 1.0000000 +1 0.8000000000E+00 1.0000000 OXYGEN S 6 - 1 5484.6717000 0.0018311 - 2 825.2349500 0.0139501 - 3 188.0469600 0.0684451 - 4 52.9645000 0.2327143 - 5 16.8975700 0.4701930 - 6 5.7996353 0.3585209 +1 0.5484671660E+04 0.1831074430E-02 +2 0.8252349460E+03 0.1395017220E-01 +3 0.1880469580E+03 0.6844507810E-01 +4 0.5296450000E+02 0.2327143360E+00 +5 0.1689757040E+02 0.4701928980E+00 +6 0.5799635340E+01 0.3585208530E+00 S 3 - 1 15.5396160 -0.1107775 - 2 3.5999336 -0.1480263 - 3 1.0137618 1.1307670 +1 0.1553961625E+02 -0.1107775495E+00 +2 0.3599933586E+01 -0.1480262627E+00 +3 0.1013761750E+01 0.1130767015E+01 +S 1 +1 0.2700058226E+00 0.1000000000E+01 +S 1 +1 0.8450000000E-01 0.1000000000E+01 P 3 - 1 15.5396160 0.0708743 - 2 3.5999336 0.3397528 - 3 1.0137618 0.7271586 -S 1 - 1 0.2700058 1.0000000 +1 0.1553961625E+02 0.7087426823E-01 +2 0.3599933586E+01 0.3397528391E+00 +3 0.1013761750E+01 0.7271585773E+00 P 1 - 1 0.2700058 1.0000000 -S 1 - 1 0.0845000 1.0000000 +1 0.2700058226E+00 0.1000000000E+01 P 1 - 1 0.0845000 1.0000000 +1 0.8450000000E-01 0.1000000000E+01 D 1 - 1 0.8000000 1.0000000 +1 0.8000000000E+00 1.0000000 FLUORINE S 6 - 1 7001.7130900 0.0018196169 - 2 1051.3660900 0.0139160796 - 3 239.2856900 0.0684053245 - 4 67.3974453 0.233185760 - 5 21.5199573 0.471267439 - 6 7.40310130 0.356618546 +1 0.7001713090E+04 0.1819616901E-02 +2 0.1051366090E+04 0.1391607961E-01 +3 0.2392856900E+03 0.6840532453E-01 +4 0.6739744530E+02 0.2331857601E+00 +5 0.2151995730E+02 0.4712674392E+00 +6 0.7403101300E+01 0.3566185462E+00 S 3 - 1 20.8479528 -0.1085070 - 2 4.8083083 -0.1464517 - 3 1.3440699 1.1286886 +1 0.2084795280E+02 -0.1085069751E+00 +2 0.4808308340E+01 -0.1464516581E+00 +3 0.1344069860E+01 0.1128688581E+01 +S 1 +1 0.3581513930E+00 0.1000000000E+01 +S 1 +1 0.1076000000E+00 0.1000000000E+01 P 3 - 1 20.8479528 0.0716287 - 2 4.8083083 0.3459121 - 3 1.3440699 0.7224700 -S 1 - 1 0.3581514 1.0000000 +1 0.2084795280E+02 0.7162872424E-01 +2 0.4808308340E+01 0.3459121027E+00 +3 0.1344069860E+01 0.7224699564E+00 P 1 - 1 0.3581514 1.0000000 -S 1 - 1 0.1076000 1.0000000 +1 0.3581513930E+00 0.1000000000E+01 P 1 - 1 0.1076000 1.0000000 +1 0.1076000000E+00 0.1000000000E+01 D 1 - 1 0.8000000 1.0000000 +1 0.8000000000E+00 1.0000000 NEON S 6 - 1 8425.8515300 0.0018843481 - 2 1268.5194000 0.0143368994 - 3 289.6214140 0.0701096233 - 4 81.8590040 0.2373732660 - 5 26.2515079 0.4730071260 - 6 9.09472051 0.3484012410 +1 0.8425851530E+04 0.1884348050E-02 +2 0.1268519400E+04 0.1433689940E-01 +3 0.2896214140E+03 0.7010962331E-01 +4 0.8185900400E+02 0.2373732660E+00 +5 0.2625150790E+02 0.4730071261E+00 +6 0.9094720510E+01 0.3484012410E+00 S 3 - 1 26.5321310 -0.1071183 - 2 6.1017550 -0.1461638 - 3 1.6962715 1.1277735 +1 0.2653213100E+02 -0.1071182872E+00 +2 0.6101755010E+01 -0.1461638213E+00 +3 0.1696271530E+01 0.1127773503E+01 +S 1 +1 0.4458187000E+00 0.1000000000E+01 +S 1 +1 0.1300000000E+00 0.1000000000E+01 P 3 - 1 26.5321310 0.0719096 - 2 6.1017550 0.3495134 - 3 1.6962715 0.7199405 -S 1 - 1 0.4458187 1.0000000 +1 0.2653213100E+02 0.7190958851E-01 +2 0.6101755010E+01 0.3495133720E+00 +3 0.1696271530E+01 0.7199405121E+00 P 1 - 1 0.4458187 1.0000000 -S 1 - 1 0.1300000 1.0000000 +1 0.4458187000E+00 0.1000000000E+01 P 1 - 1 0.1300000 1.0000000 +1 0.1300000000E+00 0.1000000000E+01 D 1 - 1 0.8000000 1.0000000 +1 0.8000000000E+00 1.0000000 SODIUM S 6 - 1 9993.2000000 0.0019377 - 2 1499.8900000 0.0148070 - 3 341.9510000 0.0727060 - 4 94.6797000 0.2526290 - 5 29.7345000 0.4932420 - 6 10.0063000 0.3131690 +1 0.9993200000E+04 0.1937659277E-02 +2 0.1499890000E+04 0.1480699448E-01 +3 0.3419510000E+03 0.7270547288E-01 +4 0.9467960000E+02 0.2526289058E+00 +5 0.2973450000E+02 0.4932418160E+00 +6 0.1000630000E+02 0.3131688832E+00 S 6 - 1 150.9630000 -0.0035421 - 2 35.5878000 -0.0439590 - 3 11.1683000 -0.1097521 - 4 3.9020100 0.1873980 - 5 1.3817700 0.6466990 - 6 0.4663820 0.3060580 -P 6 - 1 150.9630000 0.0050017 - 2 35.5878000 0.0355110 - 3 11.1683000 0.1428250 - 4 3.9020100 0.3386200 - 5 1.3817700 0.4515790 - 6 0.4663820 0.2732710 +1 0.1509630000E+03 -0.3542083504E-02 +2 0.3558780000E+02 -0.4395884348E-01 +3 0.1116830000E+02 -0.1097521086E+00 +4 0.3902010000E+01 0.1873981854E+00 +5 0.1381770000E+01 0.6466996397E+00 +6 0.4663820000E+00 0.3060583027E+00 S 3 - 1 0.4979660 -0.2485030 - 2 0.0843530 -0.1317040 - 3 0.0666350 1.2335200 +1 0.4979660000E+00 -0.2485031593E+00 +2 0.8435290000E-01 -0.1317040844E+00 +3 0.6663500000E-01 0.1233520791E+01 +S 1 +1 0.2595440000E-01 0.1000000000E+01 +S 1 +1 0.7600000000E-02 0.1000000000E+01 +P 6 +1 0.1509630000E+03 0.5001659710E-02 +2 0.3558780000E+02 0.3551089794E-01 +3 0.1116830000E+02 0.1428249917E+00 +4 0.3902010000E+01 0.3386199803E+00 +5 0.1381770000E+01 0.4515789738E+00 +6 0.4663820000E+00 0.2732709841E+00 P 3 - 1 0.4979660 -0.0230230 - 2 0.0843530 0.9503590 - 3 0.0666350 0.0598580 -S 1 - 1 0.0259544 1.0000000 +1 0.4979660000E+00 -0.2302250043E-01 +2 0.8435290000E-01 0.9503590176E+00 +3 0.6663500000E-01 0.5985790111E-01 P 1 - 1 0.0259544 1.0000000 -S 1 - 1 0.0076000 1.0000000 +1 0.2595440000E-01 0.1000000000E+01 P 1 - 1 0.0076000 1.0000000 +1 0.7600000000E-02 0.1000000000E+01 D 1 - 1 0.1750000 1.0000000 +1 0.1750000000E+00 1.0000000 MAGNESIUM S 6 - 1 11722.8000000 0.0019778 - 2 1759.9300000 0.0151140 - 3 400.8460000 0.0739110 - 4 112.8070000 0.2491910 - 5 35.9997000 0.4879280 - 6 12.1828000 0.3196620 +1 0.1172280000E+05 0.1977829317E-02 +2 0.1759930000E+04 0.1511399478E-01 +3 0.4008460000E+03 0.7391077448E-01 +4 0.1128070000E+03 0.2491909140E+00 +5 0.3599970000E+02 0.4879278316E+00 +6 0.1218280000E+02 0.3196618896E+00 S 6 - 1 189.1800000 -0.0032372 - 2 45.2119000 -0.0410080 - 3 14.3563000 -0.1126000 - 4 5.1388600 0.1486330 - 5 1.9065200 0.6164970 - 6 0.7058870 0.3648290 -P 6 - 1 189.1800000 0.0049281 - 2 45.2119000 0.0349890 - 3 14.3563000 0.1407250 - 4 5.1388600 0.3336420 - 5 1.9065200 0.4449400 - 6 0.7058870 0.2692540 +1 0.1891800000E+03 -0.3237170471E-02 +2 0.4521190000E+02 -0.4100790597E-01 +3 0.1435630000E+02 -0.1126000164E+00 +4 0.5138860000E+01 0.1486330216E+00 +5 0.1906520000E+01 0.6164970898E+00 +6 0.7058870000E+00 0.3648290531E+00 S 3 - 1 0.9293400 -0.2122900 - 2 0.2690350 -0.1079850 - 3 0.1173790 1.1758400 +1 0.9293400000E+00 -0.2122908985E+00 +2 0.2690350000E+00 -0.1079854570E+00 +3 0.1173790000E+00 0.1175844977E+01 +S 1 +1 0.4210610000E-01 0.1000000000E+01 +S 1 +1 0.1460000000E-01 0.1000000000E+01 +P 6 +1 0.1891800000E+03 0.4928129921E-02 +2 0.4521190000E+02 0.3498879944E-01 +3 0.1435630000E+02 0.1407249977E+00 +4 0.5138860000E+01 0.3336419947E+00 +5 0.1906520000E+01 0.4449399929E+00 +6 0.7058870000E+00 0.2692539957E+00 P 3 - 1 0.9293400 -0.0224190 - 2 0.2690350 0.1922700 - 3 0.1173790 0.8461810 -S 1 - 1 0.0421061 1.0000000 +1 0.9293400000E+00 -0.2241918123E-01 +2 0.2690350000E+00 0.1922708390E+00 +3 0.1173790000E+00 0.8461802916E+00 P 1 - 1 0.0421061 1.0000000 -S 1 - 1 0.0146000 1.0000000 +1 0.4210610000E-01 0.1000000000E+01 P 1 - 1 0.0146000 1.0000000 +1 0.1460000000E-01 0.1000000000E+01 D 1 - 1 0.1750000 1.0000000 +1 0.1750000000E+00 1.0000000 ALUMINUM S 6 - 1 13983.1000000 0.00194267 - 2 2098.7500000 0.0148599 - 3 477.7050000 0.0728494 - 4 134.3600000 0.2468300 - 5 42.8709000 0.4872580 - 6 14.5189000 0.3234960 +1 0.1398310000E+05 0.1942669947E-02 +2 0.2098750000E+04 0.1485989959E-01 +3 0.4777050000E+03 0.7284939800E-01 +4 0.1343600000E+03 0.2468299932E+00 +5 0.4287090000E+02 0.4872579866E+00 +6 0.1451890000E+02 0.3234959911E+00 S 6 - 1 239.6680000 -0.0029262 - 2 57.4419000 -0.0374080 - 3 18.2859000 -0.1144870 - 4 6.5991400 0.1156350 - 5 2.4904900 0.6125950 - 6 0.9445400 0.3937990 -P 6 - 1 239.6680000 0.0046029 - 2 57.4419000 0.0331990 - 3 18.2859000 0.1362820 - 4 6.5991400 0.3304760 - 5 2.4904900 0.4491460 - 6 0.9445400 0.2657040 +1 0.2396680000E+03 -0.2926190028E-02 +2 0.5744190000E+02 -0.3740830036E-01 +3 0.1828590000E+02 -0.1144870011E+00 +4 0.6599140000E+01 0.1156350011E+00 +5 0.2490490000E+01 0.6125950058E+00 +6 0.9445450000E+00 0.3937990037E+00 S 3 - 1 1.2779000 -0.2276060 - 2 0.3975900 0.0014458 - 3 0.1600950 1.0927900 +1 0.1277900000E+01 -0.2276069245E+00 +2 0.3975900000E+00 0.1445835873E-02 +3 0.1600950000E+00 0.1092794439E+01 +S 1 +1 0.5565770000E-01 0.1000000000E+01 +S 1 +1 0.3180000000E-01 0.1000000000E+01 +P 6 +1 0.2396680000E+03 0.4602845582E-02 +2 0.5744190000E+02 0.3319896813E-01 +3 0.1828590000E+02 0.1362818692E+00 +4 0.6599140000E+01 0.3304756828E+00 +5 0.2490490000E+01 0.4491455689E+00 +6 0.9445450000E+00 0.2657037450E+00 P 3 - 1 1.2779000 -0.0175130 - 2 0.3975900 0.2445330 - 3 0.1600950 0.8049340 -S 1 - 1 0.0556577 1.0000000 +1 0.1277900000E+01 -0.1751260189E-01 +2 0.3975900000E+00 0.2445330264E+00 +3 0.1600950000E+00 0.8049340867E+00 P 1 - 1 0.0556577 1.0000000 -S 1 - 1 0.0318000 1.0000000 +1 0.5565770000E-01 0.1000000000E+01 P 1 - 1 0.0318000 1.0000000 +1 0.3180000000E-01 0.1000000000E+01 D 1 - 1 0.3250000 1.0000000 +1 0.3250000000E+00 1.0000000 SILICON S 6 - 1 16115.9000000 0.00195948 - 2 2425.5800000 0.01492880 - 3 553.8670000 0.07284780 - 4 156.3400000 0.24613000 - 5 50.0683000 0.48591400 - 6 17.0178000 0.32500200 +1 0.1611590000E+05 0.1959480216E-02 +2 0.2425580000E+04 0.1492880164E-01 +3 0.5538670000E+03 0.7284780801E-01 +4 0.1563400000E+03 0.2461300271E+00 +5 0.5006830000E+02 0.4859140535E+00 +6 0.1701780000E+02 0.3250020358E+00 S 6 - 1 292.7180000 -0.0027809 - 2 69.8731000 -0.0357146 - 3 22.3363000 -0.1149850 - 4 8.1503900 0.0935634 - 5 3.1345800 0.6030170 - 6 1.2254300 0.4189590 -P 6 - 1 292.7180000 0.0044383 - 2 69.8731000 0.0326679 - 3 22.3363000 0.1347210 - 4 8.1503900 0.3286780 - 5 3.1345800 0.4496400 - 6 1.2254300 0.2613720 +1 0.2927180000E+03 -0.2780941415E-02 +2 0.6987310000E+02 -0.3571461817E-01 +3 0.2233630000E+02 -0.1149850585E+00 +4 0.8150390000E+01 0.9356344760E-01 +5 0.3134580000E+01 0.6030173068E+00 +6 0.1225430000E+01 0.4189592131E+00 S 3 - 1 1.7273800 -0.2446300 - 2 0.5729220 0.0043157 - 3 0.2221920 1.0981800 +1 0.1727380000E+01 -0.2446310042E+00 +2 0.5729220000E+00 0.4315737717E-02 +3 0.2221920000E+00 0.1098184508E+01 +S 1 +1 0.7783690000E-01 0.1000000000E+01 +S 1 +1 0.3310000000E-01 0.1000000000E+01 +P 6 +1 0.2927180000E+03 0.4438264521E-02 +2 0.6987310000E+02 0.3266793328E-01 +3 0.2233630000E+02 0.1347211372E+00 +4 0.8150390000E+01 0.3286783348E+00 +5 0.3134580000E+01 0.4496404580E+00 +6 0.1225430000E+01 0.2613722662E+00 P 3 - 1 1.7273800 -0.0177951 - 2 0.5729220 0.2535390 - 3 0.2221920 0.8006690 -S 1 - 1 0.0778369 1.0000000 +1 0.1727380000E+01 -0.1779510605E-01 +2 0.5729220000E+00 0.2535390863E+00 +3 0.2221920000E+00 0.8006692724E+00 P 1 - 1 0.0778369 1.0000000 -S 1 - 1 0.0331000 1.0000000 +1 0.7783690000E-01 0.1000000000E+01 P 1 - 1 0.0331000 1.0000000 +1 0.3310000000E-01 0.1000000000E+01 D 1 - 1 0.4500000 1.0000000 +1 0.4500000000E+00 1.0000000 PHOSPHORUS S 6 - 1 19413.3000000 0.0018516 - 2 2909.4200000 0.0142062 - 3 661.3640000 0.0699995 - 4 185.7590000 0.2400790 - 5 59.1943000 0.4847620 - 6 20.0310000 0.3352000 +1 0.1941330000E+05 0.1851598923E-02 +2 0.2909420000E+04 0.1420619174E-01 +3 0.6613640000E+03 0.6999945928E-01 +4 0.1857590000E+03 0.2400788603E+00 +5 0.5919430000E+02 0.4847617180E+00 +6 0.2003100000E+02 0.3351998050E+00 S 6 - 1 339.4780000 -0.0027822 - 2 81.0101000 -0.0360499 - 3 25.8780000 -0.1166310 - 4 9.4522100 0.0968328 - 5 3.6656600 0.6144180 - 6 1.4674600 0.4037980 -P 6 - 1 339.4780000 0.0045646 - 2 81.0101000 0.0336936 - 3 25.8780000 0.1397550 - 4 9.4522100 0.3393620 - 5 3.6656600 0.4509210 - 6 1.4674600 0.2385860 +1 0.3394780000E+03 -0.2782170105E-02 +2 0.8101010000E+02 -0.3604990135E-01 +3 0.2587800000E+02 -0.1166310044E+00 +4 0.9452210000E+01 0.9683280364E-01 +5 0.3665660000E+01 0.6144180231E+00 +6 0.1467460000E+01 0.4037980152E+00 S 3 - 1 2.1562300 -0.2529230 - 2 0.7489970 0.0328517 - 3 0.2831450 1.0812500 +1 0.2156230000E+01 -0.2529241139E+00 +2 0.7489970000E+00 0.3285184468E-01 +3 0.2831450000E+00 0.1081254762E+01 +S 1 +1 0.9983170000E-01 0.1000000000E+01 +S 1 +1 0.3480000000E-01 0.1000000000E+01 +P 6 +1 0.3394780000E+03 0.4564616191E-02 +2 0.8101010000E+02 0.3369357188E-01 +3 0.2587800000E+02 0.1397548834E+00 +4 0.9452210000E+01 0.3393617168E+00 +5 0.3665660000E+01 0.4509206237E+00 +6 0.1467460000E+01 0.2385858009E+00 P 3 - 1 2.1562300 -0.0177653 - 2 0.7489970 0.2740580 - 3 0.2831450 0.7854210 -S 1 - 1 0.0998317 1.0000000 +1 0.2156230000E+01 -0.1776531273E-01 +2 0.7489970000E+00 0.2740581964E+00 +3 0.2831450000E+00 0.7854215630E+00 P 1 - 1 0.0998317 1.0000000 -S 1 - 1 0.0348000 1.0000000 +1 0.9983170000E-01 0.1000000000E+01 P 1 - 1 0.0348000 1.0000000 +1 0.3480000000E-01 0.1000000000E+01 D 1 - 1 0.5500000 1.0000000 +1 0.5500000000E+00 1.0000000 SULFUR S 6 - 1 21917.1000000 0.0018690 - 2 3301.4900000 0.0142300 - 3 754.1460000 0.0696960 - 4 212.7110000 0.2384870 - 5 67.9896000 0.4833070 - 6 23.0515000 0.3380740 +1 0.2191710000E+05 0.1869240849E-02 +2 0.3301490000E+04 0.1423030646E-01 +3 0.7541460000E+03 0.6969623166E-01 +4 0.2127110000E+03 0.2384871083E+00 +5 0.6798960000E+02 0.4833072195E+00 +6 0.2305150000E+02 0.3380741536E+00 S 6 - 1 423.7350000 -0.0023767 - 2 100.7100000 -0.0316930 - 3 32.1599000 -0.1133170 - 4 11.8079000 0.0560900 - 5 4.6311000 0.5922550 - 6 1.8702500 0.4550060 -P 6 - 1 423.7350000 0.0040610 - 2 100.7100000 0.0306810 - 3 32.1599000 0.1304520 - 4 11.8079000 0.3272050 - 5 4.6311000 0.4528510 - 6 1.8702500 0.2560420 +1 0.4237350000E+03 -0.2376770499E-02 +2 0.1007100000E+03 -0.3169300665E-01 +3 0.3215990000E+02 -0.1133170238E+00 +4 0.1180790000E+02 0.5609001177E-01 +5 0.4631100000E+01 0.5922551243E+00 +6 0.1870250000E+01 0.4550060955E+00 S 3 - 1 2.6158400 -0.2503740 - 2 0.9221670 0.0669570 - 3 0.3412870 1.0545100 +1 0.2615840000E+01 -0.2503731142E+00 +2 0.9221670000E+00 0.6695676310E-01 +3 0.3412870000E+00 0.1054506269E+01 +S 1 +1 0.1171670000E+00 0.1000000000E+01 +S 1 +1 0.4050000000E-01 0.1000000000E+01 +P 6 +1 0.4237350000E+03 0.4061009982E-02 +2 0.1007100000E+03 0.3068129986E-01 +3 0.3215990000E+02 0.1304519994E+00 +4 0.1180790000E+02 0.3272049985E+00 +5 0.4631100000E+01 0.4528509980E+00 +6 0.1870250000E+01 0.2560419989E+00 P 3 - 1 2.6158400 -0.0145110 - 2 0.9221670 0.3102630 - 3 0.3412870 0.7544830 -S 1 - 1 0.1171670 1.0000000 +1 0.2615840000E+01 -0.1451048955E-01 +2 0.9221670000E+00 0.3102627765E+00 +3 0.3412870000E+00 0.7544824565E+00 P 1 - 1 0.1171670 1.0000000 -S 1 - 1 0.0405000 1.0000000 +1 0.1171670000E+00 0.1000000000E+01 P 1 - 1 0.0405000 1.0000000 +1 0.4050000000E-01 0.1000000000E+01 D 1 - 1 0.6500000 1.0000000 +1 0.6500000000E+00 1.0000000 CHLORINE S 6 - 1 25180.1000000 0.0018330 - 2 3780.3500000 0.0140340 - 3 860.4740000 0.0690970 - 4 242.1450000 0.2374520 - 5 77.3349000 0.4830340 - 6 26.2470000 0.3398560 +1 0.2518010000E+05 0.1832959848E-02 +2 0.3780350000E+04 0.1403419883E-01 +3 0.8604740000E+03 0.6909739426E-01 +4 0.2421450000E+03 0.2374519803E+00 +5 0.7733490000E+02 0.4830339599E+00 +6 0.2624700000E+02 0.3398559718E+00 S 6 - 1 491.7650000 -0.0022974 - 2 116.9840000 -0.0307140 - 3 37.4153000 -0.1125280 - 4 13.7834000 0.0450160 - 5 5.4521500 0.5893530 - 6 2.2258800 0.4652060 -P 6 - 1 491.7650000 0.0039894 - 2 116.9840000 0.0303180 - 3 37.4153000 0.1298800 - 4 13.7834000 0.3279510 - 5 5.4521500 0.4535270 - 6 2.2258800 0.2521540 +1 0.4917650000E+03 -0.2297391417E-02 +2 0.1169840000E+03 -0.3071371894E-01 +3 0.3741530000E+02 -0.1125280694E+00 +4 0.1378340000E+02 0.4501632776E-01 +5 0.5452150000E+01 0.5893533634E+00 +6 0.2225880000E+01 0.4652062868E+00 S 3 - 1 3.1864900 -0.2518300 - 2 1.1442700 0.0615890 - 3 0.4203770 1.0601800 +1 0.3186490000E+01 -0.2518280280E+00 +2 0.1144270000E+01 0.6158925141E-01 +3 0.4203770000E+00 0.1060184328E+01 +S 1 +1 0.1426570000E+00 0.1000000000E+01 +S 1 +1 0.4830000000E-01 0.1000000000E+01 +P 6 +1 0.4917650000E+03 0.3989400879E-02 +2 0.1169840000E+03 0.3031770668E-01 +3 0.3741530000E+02 0.1298800286E+00 +4 0.1378340000E+02 0.3279510723E+00 +5 0.5452150000E+01 0.4535271000E+00 +6 0.2225880000E+01 0.2521540556E+00 P 3 - 1 3.1864900 -0.0142990 - 2 1.1442700 0.3235720 - 3 0.4203770 0.7435070 -S 1 - 1 0.1426570 1.0000000 +1 0.3186490000E+01 -0.1429931472E-01 +2 0.1144270000E+01 0.3235723331E+00 +3 0.4203770000E+00 0.7435077653E+00 P 1 - 1 0.1426570 1.0000000 -S 1 - 1 0.0483000 1.0000000 +1 0.1426570000E+00 0.1000000000E+01 P 1 - 1 0.0483000 1.0000000 +1 0.4830000000E-01 0.1000000000E+01 D 1 - 1 0.7500000 1.0000000 +1 0.7500000000E+00 1.0000000 ARGON S 6 - 1 28348.3000000 0.00182526 - 2 4257.6200000 0.01396860 - 3 969.8570000 0.06870730 - 4 273.2630000 0.23620400 - 5 87.3695000 0.48221400 - 6 29.6867000 0.34204300 +1 0.2834830000E+05 0.1825260192E-02 +2 0.4257620000E+04 0.1396860147E-01 +3 0.9698570000E+03 0.6870730723E-01 +4 0.2732630000E+03 0.2362040249E+00 +5 0.8736950000E+02 0.4822140508E+00 +6 0.2968670000E+02 0.3420430360E+00 S 6 - 1 575.8910000 -0.0021597 - 2 136.8160000 -0.0290775 - 3 43.8098000 -0.1108270 - 4 16.2094000 0.0276999 - 5 6.4608400 0.5776130 - 6 2.6511400 0.4886880 -P 6 - 1 575.8910000 0.0038066 - 2 136.8160000 0.0292305 - 3 43.8098000 0.1264670 - 4 16.2094000 0.3235100 - 5 6.4608400 0.4548960 - 6 2.6511400 0.2566300 +1 0.5758910000E+03 -0.2159720895E-02 +2 0.1368160000E+03 -0.2907751206E-01 +3 0.4380980000E+02 -0.1108270460E+00 +4 0.1620940000E+02 0.2769991148E-01 +5 0.6460840000E+01 0.5776132395E+00 +6 0.2651140000E+01 0.4886882026E+00 S 3 - 1 3.8602800 -0.2555920 - 2 1.4137300 0.0378066 - 3 0.5166460 1.0805600 +1 0.3860280000E+01 -0.2555929604E+00 +2 0.1413730000E+01 0.3780674206E-01 +3 0.5166460000E+00 0.1080564060E+01 +S 1 +1 0.1738880000E+00 0.1000000000E+01 +S 1 +1 0.6000000000E-01 0.1000000000E+01 +P 6 +1 0.5758910000E+03 0.3806649842E-02 +2 0.1368160000E+03 0.2923049879E-01 +3 0.4380980000E+02 0.1264669948E+00 +4 0.1620940000E+02 0.3235099866E+00 +5 0.6460840000E+01 0.4548959811E+00 +6 0.2651140000E+01 0.2566299894E+00 P 3 - 1 3.8602800 -0.0159197 - 2 1.4137300 0.3246460 - 3 0.5166460 0.7439900 -S 1 - 1 0.1738880 1.0000000 +1 0.3860280000E+01 -0.1591969040E-01 +2 0.1413730000E+01 0.3246458042E+00 +3 0.5166460000E+00 0.7439895512E+00 P 1 - 1 0.1738880 1.0000000 -S 1 - 1 0.0600000 1.0000000 +1 0.1738880000E+00 0.1000000000E+01 P 1 - 1 0.0600000 1.0000000 +1 0.6000000000E-01 0.1000000000E+01 D 1 - 1 0.8500000 1.0000000 - -POTASSIUM -S 6 - 1 31594.4200000 1.828010E-03 - 2 4744.3300000 1.399403E-02 - 3 1080.4190000 6.887129E-02 - 4 304.2338000 2.369760E-01 - 5 97.2458600 4.829040E-01 - 6 33.0249500 3.404795E-01 -S 6 - 1 622.7625000 -0.0025030 - 2 147.8839000 -0.0331555 - 3 47.3273500 -0.1226387 - 4 17.5149500 0.0535364 - 5 6.9227220 0.6193860 - 6 2.7682770 0.4345878 -P 6 - 1 622.7625000 0.0040946 - 2 147.8839000 0.0314520 - 3 47.3273500 0.1351558 - 4 17.5149500 0.3390500 - 5 6.9227220 0.4629455 - 6 2.7682770 0.2242638 -S 6 - 1 11.8480200 0.0127769 - 2 4.0792110 0.2098767 - 3 1.7634810 -0.0030953 - 4 0.7889270 -0.5593884 - 5 0.3503870 -0.5134760 - 6 0.1463440 -0.0659803 -P 6 - 1 11.8480200 -0.0122138 - 2 4.0792110 -0.0069005 - 3 1.7634810 0.2007466 - 4 0.7889270 0.4281332 - 5 0.3503870 0.3970156 - 6 0.1463440 0.1104718 -S 3 - 1 0.7168010 -0.0523777 - 2 0.2337410 -0.2798503 - 3 0.0386750 1.1415470 -P 3 - 1 0.7168010 0.0316430 - 2 0.2337410 -0.0404616 - 3 0.0386750 1.0120290 -S 1 - 1 0.0165210 1.0000000 -P 1 - 1 0.0165210 1.0000000 -S 1 - 1 0.0047000 1.0000000 -P 1 - 1 0.0047000 1.0000000 -D 1 - 1 0.2000000 1.0000000 - -CALCIUM -S 6 - 1 35264.8600000 1.813501E-03 - 2 5295.5030000 1.388493E-02 - 3 1206.0200000 6.836162E-02 - 4 339.6839000 2.356188E-01 - 5 108.6264000 4.820639E-01 - 6 36.9210300 3.429819E-01 -S 6 - 1 706.3096000 0.0024482 - 2 167.8187000 0.0324150 - 3 53.8255800 0.1226219 - 4 20.0163800 -0.0431696 - 5 7.9702790 -0.6126995 - 6 3.2120590 -0.4487540 -P 6 - 1 706.3096000 0.0040204 - 2 167.8187000 0.0310060 - 3 53.8255800 0.1337279 - 4 20.0163800 0.3367983 - 5 7.9702790 0.4631281 - 6 3.2120590 0.2257532 -S 6 - 1 14.1951800 0.0108450 - 2 4.8808280 0.2088333 - 3 2.1603900 0.0315034 - 4 0.9878990 -0.5526518 - 5 0.4495170 -0.5437997 - 6 0.1873870 -0.0666934 -P 6 - 1 14.1951800 -0.0128962 - 2 4.8808280 -0.0102520 - 3 2.1603900 0.1959781 - 4 0.9878990 0.4357933 - 5 0.4495170 0.3996452 - 6 0.1873870 0.0971364 -S 3 - 1 1.0322710 -0.0443972 - 2 0.3811710 -0.3284563 - 3 0.0651310 1.1630100 -P 3 - 1 1.0322710 -0.4298621 - 2 0.3811710 0.0069358 - 3 0.0651310 0.9705933 -S 1 - 1 0.0260100 1.0000000 -P 1 - 1 0.0260100 1.0000000 -S 1 - 1 0.0071000 1.0000000 -P 1 - 1 0.0071000 1.0000000 -D 1 - 1 0.2000000 1.0000000 - - +1 0.8500000000E+00 1.0000000 +$END \ No newline at end of file diff --git a/data/basis/6-311++g_2d_2p b/data/basis/6-311++g_2d_2p index de8f54b4..a46cdfc5 100644 --- a/data/basis/6-311++g_2d_2p +++ b/data/basis/6-311++g_2d_2p @@ -1,747 +1,748 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-311++G(2d,2p) +! Description: 6-311++G(2d,2p) +! Role: orbital +! Version: 0 (Data from the Original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN S 3 - 1 33.8650000 0.0254938 - 2 5.0947900 0.1903730 - 3 1.1587900 0.8521610 +1 33.86500 0.0254938 +2 5.094790 0.190373 +3 1.158790 0.852161 S 1 - 1 0.3258400 1.0000000 +1 0.325840 1.000000 S 1 - 1 0.1027410 1.0000000 +1 0.102741 1.000000 S 1 - 1 0.0360000 1.0000000 +1 0.0360000 1.0000000 P 1 - 1 1.5000000 1.0000000 +1 1.5000000 1.0000000 P 1 - 1 0.3750000 1.0000000 - -HELIUM -S 3 -1 98.12430 0.0287452 -2 14.76890 0.208061 -3 3.318830 0.837635 -S 1 -1 0.874047 1.000000 -S 1 -1 0.244564 1.000000 -P 1 -1 0.750 1.000000 +1 0.3750000 1.0000000 LITHIUM S 6 - 1 900.4600000 0.00228704 - 2 134.4330000 0.0176350 - 3 30.4365000 0.0873434 - 4 8.6263900 0.2809770 - 5 2.4833200 0.6587410 - 6 0.3031790 0.1187120 +1 900.4600 0.00228704 +2 134.4330 0.0176350 +3 30.43650 0.0873434 +4 8.626390 0.2809770 +5 2.483320 0.6587410 +6 0.303179 0.118712 S 3 - 1 4.8689000 0.0933293 - 2 0.8569240 0.9430450 - 3 0.2432270 -0.0027983 +1 4.868900 0.0933293 +2 0.856924 0.9430450 +3 0.243227 -0.00279827 +S 1 +1 0.0635070 1.000000 +S 1 +1 0.0243683 1.000000 +S 1 +1 0.0074000 1.0000000 P 3 - 1 4.8689000 0.0327661 - 2 0.8569240 0.1597920 - 3 0.2432270 0.8856670 -S 1 - 1 0.0635070 1.0000000 +1 4.868900 0.0327661 +2 0.856924 0.1597920 +3 0.243227 0.8856670 P 1 - 1 0.0635070 1.0000000 -S 1 - 1 0.0243683 1.0000000 +1 0.0635070 1.000000 P 1 - 1 0.0243683 1.0000000 -S 1 - 1 0.0074000 1.0000000 +1 0.0243683 1.000000 P 1 - 1 0.0074000 1.0000000 +1 0.0074000 1.0000000 D 1 - 1 0.4000000 1.0000000 +1 0.4000000 1.0000000 D 1 - 1 0.1000000 1.0000000 +1 0.1000000 1.0000000 BERYLLIUM S 6 - 1 1682.8000000 0.00228574 - 2 251.7150000 0.0175938 - 3 57.4116000 0.0863315 - 4 16.5171000 0.2818350 - 5 4.8536400 0.6405940 - 6 0.6268630 0.1444670 +1 1682.800 0.00228574 +2 251.7150 0.0175938 +3 57.41160 0.0863315 +4 16.51710 0.2818350 +5 4.853640 0.6405940 +6 0.626863 0.1444670 S 3 - 1 8.3093800 0.1086210 - 2 1.7407500 0.9273010 - 3 0.4858160 -0.0029717 +1 8.309380 0.108621 +2 1.740750 0.927301 +3 0.485816 -0.00297169 +S 1 +1 0.163613 1.000000 +S 1 +1 0.0567285 1.000000 +S 1 +1 0.0207000 1.0000000 P 3 - 1 8.3093800 0.0361344 - 2 1.7407500 0.2169580 - 3 0.4858160 0.8418390 -S 1 - 1 0.1636130 1.0000000 +1 8.309380 0.0361344 +2 1.740750 0.216958 +3 0.485816 0.841839 P 1 - 1 0.1636130 1.0000000 -S 1 - 1 0.0567285 1.0000000 +1 0.163613 1.000000 P 1 - 1 0.0567285 1.0000000 -S 1 - 1 0.0207000 1.0000000 +1 0.0567285 1.000000 P 1 - 1 0.0207000 1.0000000 +1 0.0207000 1.0000000 D 1 - 1 0.5100000 1.0000000 +1 0.5100000 1.0000000 D 1 - 1 0.1275000 1.0000000 +1 0.1275000 1.0000000 BORON S 6 - 1 2858.8900000 0.00215375 - 2 428.1400000 0.0165823 - 3 97.5282000 0.0821870 - 4 27.9693000 0.2766180 - 5 8.2157700 0.6293160 - 6 1.1127800 0.1737700 +1 2858.890 0.00215375 +2 428.1400 0.0165823 +3 97.52820 0.0821870 +4 27.96930 0.2766180 +5 8.215770 0.6293160 +6 1.112780 0.1737700 S 3 - 1 13.2415000 0.1174430 - 2 3.0016600 0.9180020 - 3 0.9128560 -0.0026510 +1 13.24150 0.117443 +2 3.001660 0.918002 +3 0.912856 -0.00265105 +S 1 +1 0.315454 1.000000 +S 1 +1 0.0988563 1.000000 +S 1 +1 0.0315000 1.0000000 P 3 - 1 13.2415000 0.0418100 - 2 3.0016600 0.2365750 - 3 0.9128560 0.8162140 -S 1 - 1 0.3154540 1.0000000 +1 13.24150 0.0418100 +2 3.001660 0.236575 +3 0.912856 0.816214 P 1 - 1 0.3154540 1.0000000 -S 1 - 1 0.0988563 1.0000000 +1 0.315454 1.000000 P 1 - 1 0.0988563 1.0000000 -S 1 - 1 0.0315000 1.0000000 +1 0.0988563 1.000000 P 1 - 1 0.0315000 1.0000000 +1 0.0315000 1.0000000 D 1 - 1 0.8020000 1.0000000 +1 0.8020000 1.0000000 D 1 - 1 0.2005000 1.0000000 +1 0.2005000 1.0000000 CARBON S 6 - 1 4563.2400000 0.00196665 - 2 682.0240000 0.0152306 - 3 154.9730000 0.0761269 - 4 44.4553000 0.2608010 - 5 13.0290000 0.6164620 - 6 1.8277300 0.2210060 +1 4563.240 0.00196665 +2 682.0240 0.0152306 +3 154.9730 0.0761269 +4 44.45530 0.2608010 +5 13.02900 0.6164620 +6 1.827730 0.2210060 S 3 - 1 20.9642000 0.1146600 - 2 4.8033100 0.9199990 - 3 1.4593300 -0.0030307 +1 20.96420 0.114660 +2 4.803310 0.919999 +3 1.459330 -0.00303068 +S 1 +1 0.4834560 1.000000 +S 1 +1 0.1455850 1.000000 +S 1 +1 0.0438000 1.0000000 P 3 - 1 20.9642000 0.0402487 - 2 4.8033100 0.2375940 - 3 1.4593300 0.8158540 -S 1 - 1 0.4834560 1.0000000 +1 20.96420 0.0402487 +2 4.803310 0.237594 +3 1.459330 0.815854 P 1 - 1 0.4834560 1.0000000 -S 1 - 1 0.1455850 1.0000000 +1 0.4834560 1.000000 P 1 - 1 0.1455850 1.0000000 -S 1 - 1 0.0438000 1.0000000 +1 0.1455850 1.000000 P 1 - 1 0.0438000 1.0000000 +1 0.0438000 1.0000000 D 1 - 1 1.2520000 1.0000000 +1 1.2520000 1.0000000 D 1 - 1 0.3130000 1.0000000 +1 0.3130000 1.0000000 NITROGEN S 6 - 1 6293.4800000 0.00196979 - 2 949.0440000 0.0149613 - 3 218.7760000 0.0735006 - 4 63.6916000 0.2489370 - 5 18.8282000 0.6024600 - 6 2.7202300 0.2562020 +1 6293.480 0.00196979 +2 949.0440 0.0149613 +3 218.7760 0.0735006 +4 63.69160 0.2489370 +5 18.82820 0.6024600 +6 2.720230 0.2562020 S 3 - 1 30.6331000 0.1119060 - 2 7.0261400 0.9216660 - 3 2.1120500 -0.0025692 +1 30.63310 0.111906 +2 7.026140 0.921666 +3 2.112050 -0.00256919 +S 1 +1 0.684009 1.000000 +S 1 +1 0.200878 1.000000 +S 1 +1 0.0639000 1.0000000 P 3 - 1 30.6331000 0.0383119 - 2 7.0261400 0.2374030 - 3 2.1120500 0.8175920 -S 1 - 1 0.6840090 1.0000000 +1 30.63310 0.0383119 +2 7.026140 0.237403 +3 2.112050 0.817592 P 1 - 1 0.6840090 1.0000000 -S 1 - 1 0.2008780 1.0000000 +1 0.684009 1.000000 P 1 - 1 0.2008780 1.0000000 -S 1 - 1 0.0639000 1.0000000 +1 0.200878 1.000000 P 1 - 1 0.0639000 1.0000000 +1 0.0639000 1.0000000 D 1 - 1 1.8260000 1.0000000 +1 1.8260000 1.0000000 D 1 - 1 0.4565000 1.0000000 +1 0.4565000 1.0000000 OXYGEN S 6 - 1 8588.5000000 0.00189515 - 2 1297.2300000 0.0143859 - 3 299.2960000 0.0707320 - 4 87.3771000 0.2400010 - 5 25.6789000 0.5947970 - 6 3.7400400 0.2808020 +1 8588.500 0.00189515 +2 1297.230 0.0143859 +3 299.2960 0.0707320 +4 87.37710 0.2400010 +5 25.67890 0.5947970 +6 3.740040 0.2808020 S 3 - 1 42.1175000 0.1138890 - 2 9.6283700 0.9208110 - 3 2.8533200 -0.0032745 +1 42.11750 0.113889 +2 9.628370 0.920811 +3 2.853320 -0.00327447 +S 1 +1 0.905661 1.000000 +S 1 +1 0.255611 1.000000 +S 1 +1 0.0845000 1.0000000 P 3 - 1 42.1175000 0.0365114 - 2 9.6283700 0.2371530 - 3 2.8533200 0.8197020 -S 1 - 1 0.9056610 1.0000000 +1 42.11750 0.0365114 +2 9.628370 0.237153 +3 2.853320 0.819702 P 1 - 1 0.9056610 1.0000000 -S 1 - 1 0.2556110 1.0000000 +1 0.905661 1.000000 P 1 - 1 0.2556110 1.0000000 -S 1 - 1 0.0845000 1.0000000 +1 0.255611 1.000000 P 1 - 1 0.0845000 1.0000000 +1 0.0845000 1.0000000 D 1 - 1 2.5840000 1.0000000 +1 2.5840000 1.0000000 D 1 - 1 0.6460000 1.0000000 +1 0.6460000 1.0000000 FLUORINE S 6 - 1 11427.1000000 0.00180093 - 2 1722.3500000 0.0137419 - 3 395.7460000 0.0681334 - 4 115.1390000 0.2333250 - 5 33.6026000 0.5890860 - 6 4.9190100 0.2995050 +1 11427.10 0.00180093 +2 1722.350 0.0137419 +3 395.7460 0.0681334 +4 115.1390 0.2333250 +5 33.60260 0.5890860 +6 4.919010 0.2995050 S 3 - 1 55.4441000 0.1145360 - 2 12.6323000 0.9205120 - 3 3.7175600 -0.0033780 +1 55.44410 0.114536 +2 12.63230 0.920512 +3 3.717560 -0.00337804 +S 1 +1 1.165450 1.000000 +S 1 +1 0.321892 1.000000 +S 1 +1 0.1076000 1.0000000 P 3 - 1 55.4441000 0.0354609 - 2 12.6323000 0.2374510 - 3 3.7175600 0.8204580 -S 1 - 1 1.1654500 1.0000000 +1 55.44410 0.0354609 +2 12.63230 0.237451 +3 3.717560 0.820458 P 1 - 1 1.1654500 1.0000000 -S 1 - 1 0.3218920 1.0000000 +1 1.165450 1.000000 P 1 - 1 0.3218920 1.0000000 -S 1 - 1 0.1076000 1.0000000 +1 0.321892 1.000000 P 1 - 1 0.1076000 1.0000000 +1 0.1076000 1.0000000 D 1 - 1 3.5000000 1.0000000 +1 3.5000000 1.0000000 D 1 - 1 0.8750000 1.0000000 +1 0.8750000 1.0000000 NEON S 6 - 1 13995.7000000 0.00183276 - 2 2117.1000000 0.0138827 - 3 490.4250000 0.0680687 - 4 143.8330000 0.2313280 - 5 41.9265000 0.5858900 - 6 6.1568400 0.3058830 +1 13995.70 0.00183276 +2 2117.100 0.0138827 +3 490.4250 0.0680687 +4 143.8330 0.2313280 +5 41.92650 0.5858900 +6 6.156840 0.3058830 S 3 - 1 69.1211000 0.1191490 - 2 15.8350000 0.9173750 - 3 4.6732600 -0.0040584 +1 69.12110 0.1191490 +2 15.83500 0.9173750 +3 4.673260 -0.00405839 +S 1 +1 1.457560 1.000000 +S 1 +1 0.397057 1.000000 +S 1 +1 0.1300000 1.0000000 P 3 - 1 69.1211000 0.0356574 - 2 15.8350000 0.2394770 - 3 4.6732600 0.8184610 -S 1 - 1 1.4575600 1.0000000 +1 69.12110 0.0356574 +2 15.83500 0.2394770 +3 4.673260 0.8184610 P 1 - 1 1.4575600 1.0000000 -S 1 - 1 0.3970570 1.0000000 +1 1.457560 1.000000 P 1 - 1 0.3970570 1.0000000 -S 1 - 1 0.1300000 1.0000000 +1 0.397057 1.000000 P 1 - 1 0.1300000 1.0000000 +1 0.1300000 1.0000000 D 1 - 1 4.6080000 1.0000000 +1 4.6080000 1.0000000 D 1 - 1 1.1520000 1.0000000 +1 1.1520000 1.0000000 SODIUM S 6 - 1 36166.4000000 0.0010320 - 2 5372.5800000 0.0080710 - 3 1213.2100000 0.0421290 - 4 339.6230000 0.1697890 - 5 109.5530000 0.5146210 - 6 38.7773000 0.3798170 +1 36166.4 0.001032 +2 5372.58 0.008071 +3 1213.21 0.042129 +4 339.623 0.169789 +5 109.553 0.514621 +6 38.7773 0.379817 S 3 - 1 38.7773000 0.3747620 - 2 14.5759000 0.5757690 - 3 5.2699300 0.1129330 +1 38.7773 0.374762 +2 14.5759 0.575769 +3 5.26993 0.112933 S 1 - 1 1.8277700 1.0000000 +1 1.82777 1.000000 S 1 - 1 0.6199480 1.0000000 +1 0.619948 1.000000 S 1 - 1 0.0572400 1.0000000 +1 0.057240 1.000000 S 1 - 1 0.0240480 1.0000000 +1 0.024048 1.000000 +S 1 +1 0.0076000 1.0000000 P 4 - 1 144.6450000 0.0114850 - 2 33.9074000 0.0823830 - 3 10.6285000 0.3196580 - 4 3.8238900 0.7012950 +1 144.645 0.011485 +2 33.9074 0.082383 +3 10.6285 0.319658 +4 3.82389 0.701295 P 2 - 1 1.4442900 0.6385060 - 2 0.5526210 0.4253650 +1 1.44429 0.638506 +2 0.552621 0.425365 P 1 - 1 0.1887200 1.0000000 +1 0.188720 1.000000 P 1 - 1 0.0465010 1.0000000 +1 0.046501 1.000000 P 1 - 1 0.0162850 1.0000000 -S 1 - 1 0.0076000 1.0000000 +1 0.016285 1.000000 P 1 - 1 0.0076000 1.0000000 +1 0.0076000 1.0000000 D 1 - 1 0.3500000 1.0000000 +1 0.3500000 1.0000000 D 1 - 1 0.0875000 1.0000000 +1 0.0875000 1.0000000 MAGNESIUM S 6 - 1 43866.5000000 0.0009180 - 2 6605.3700000 0.0070470 - 3 1513.2600000 0.0359410 - 4 432.3170000 0.1414610 - 5 142.1490000 0.4267640 - 6 51.3983000 0.4979750 +1 43866.5 0.000918 +2 6605.37 0.007047 +3 1513.26 0.035941 +4 432.317 0.141461 +5 142.149 0.426764 +6 51.3983 0.497975 S 3 - 1 51.3983000 0.2513550 - 2 19.9196000 0.6186710 - 3 8.0247400 0.1884170 +1 51.3983 0.251355 +2 19.9196 0.618671 +3 8.02474 0.188417 S 1 - 1 2.5081700 1.0000000 +1 2.50817 1.000000 S 1 - 1 0.8715310 1.0000000 +1 0.871531 1.000000 S 1 - 1 0.1081880 1.0000000 +1 0.108188 1.000000 S 1 - 1 0.0401300 1.0000000 +1 0.040130 1.000000 +S 1 +1 0.0146000 1.0000000 P 4 - 1 193.8540000 0.0101880 - 2 45.4420000 0.0753600 - 3 14.1864000 0.3074190 - 4 5.0575100 0.7175750 +1 193.854 0.010188 +2 45.4420 0.075360 +3 14.1864 0.307419 +4 5.05751 0.717575 P 2 - 1 1.8886100 0.6673390 - 2 0.7226520 0.3946490 +1 1.888610 0.667339 +2 0.722652 0.394649 P 1 - 1 0.2364170 1.0000000 +1 0.236417 1.000000 P 1 - 1 0.0933580 1.0000000 +1 0.093358 1.000000 P 1 - 1 0.0348090 1.0000000 -S 1 - 1 0.0146000 1.0000000 +1 0.034809 1.000000 P 1 - 1 0.0146000 1.0000000 +1 0.0146000 1.0000000 D 1 - 1 0.3500000 1.0000000 +1 0.3500000 1.0000000 D 1 - 1 0.0875000 1.0000000 +1 0.0875000 1.0000000 ALUMINUM S 6 - 1 54866.4890000 0.0008390 - 2 8211.7665000 0.0065270 - 3 1866.1761000 0.0336660 - 4 531.1293400 0.1329020 - 5 175.1179700 0.4012660 - 6 64.0055000 0.5313380 +1 54866.489 0.000839 +2 8211.7665 0.006527 +3 1866.1761 0.033666 +4 531.12934 0.132902 +5 175.11797 0.401266 +6 64.005500 0.531338 S 3 - 1 64.0055000 0.2023050 - 2 25.2925070 0.6247900 - 3 10.5349100 0.2274390 +1 64.005500 0.202305 +2 25.292507 0.624790 +3 10.534910 0.227439 S 1 - 1 3.2067110 1.0000000 +1 3.2067110 1.000000 S 1 - 1 1.1525550 1.0000000 +1 1.152555 1.000000 S 1 - 1 0.1766780 1.0000000 +1 0.1766780 1.000000 S 1 - 1 0.0652370 1.0000000 +1 0.0652370 1.000000 +S 1 +1 0.0318000 1.0000000 P 4 - 1 259.2836200 0.0094480 - 2 61.0768700 0.0709740 - 3 19.3032370 0.2956360 - 4 7.0108820 0.7282190 +1 259.28362 0.009448 +2 61.076870 0.070974 +3 19.303237 0.295636 +4 7.0108820 0.728219 P 2 - 1 2.6738650 0.6444670 - 2 1.0365960 0.4174130 +1 2.6738650 0.644467 +2 1.0365960 0.417413 P 1 - 1 0.3168190 1.0000000 +1 0.3168190 1.000000 P 1 - 1 0.1142570 1.0000000 +1 0.1142570 1.000000 P 1 - 1 0.0413970 1.0000000 -S 1 - 1 0.0318000 1.0000000 +1 0.041397 1.000000 P 1 - 1 0.0318000 1.0000000 +1 0.0318000 1.0000000 D 1 - 1 0.6500000 1.0000000 +1 0.6500000 1.0000000 D 1 - 1 0.1625000 1.0000000 +1 0.1625000 1.0000000 SILICON S 6 - 1 69379.2300000 0.0007570 - 2 10354.9400000 0.0059320 - 3 2333.8796000 0.0310880 - 4 657.1429500 0.1249670 - 5 214.3011300 0.3868970 - 6 77.6291680 0.5548880 +1 69379.230 0.000757 +2 10354.940 0.005932 +3 2333.8796 0.031088 +4 657.14295 0.124967 +5 214.30113 0.386897 +6 77.629168 0.554888 S 3 - 1 77.6291680 0.1778810 - 2 30.6308070 0.6277650 - 3 12.8012950 0.2476230 +1 77.629168 0.177881 +2 30.630807 0.627765 +3 12.801295 0.247623 S 1 - 1 3.9268660 1.0000000 +1 3.9268660 1.000000 S 1 - 1 1.4523430 1.0000000 +1 1.4523430 1.000000 S 1 - 1 0.2562340 1.0000000 +1 0.256234 1.000000 S 1 - 1 0.0942790 1.0000000 +1 0.094279 1.000000 +S 1 +1 0.0331000 1.0000000 P 4 - 1 335.4831900 0.0088660 - 2 78.9003660 0.0682990 - 3 24.9881500 0.2909580 - 4 9.2197110 0.7321170 +1 335.48319 0.008866 +2 78.900366 0.068299 +3 24.988150 0.290958 +4 9.2197110 0.732117 P 2 - 1 3.6211400 0.6198790 - 2 1.4513100 0.4391480 +1 3.6211400 0.619879 +2 1.4513100 0.439148 P 1 - 1 0.5049770 1.0000000 +1 0.504977 1.000000 P 1 - 1 0.1863170 1.0000000 +1 0.186317 1.000000 P 1 - 1 0.0654320 1.0000000 -S 1 - 1 0.0331000 1.0000000 +1 0.065432 1.000000 P 1 - 1 0.0331000 1.0000000 +1 0.0331000 1.0000000 D 1 - 1 0.9000000 1.0000000 +1 0.9000000 1.0000000 D 1 - 1 0.2250000 1.0000000 +1 0.2250000 1.0000000 PHOSPHORUS S 6 - 1 77492.4000000 0.0007810 - 2 11605.8000000 0.0060680 - 3 2645.9600000 0.0311600 - 4 754.9760000 0.1234310 - 5 248.7550000 0.3782090 - 6 91.1565000 0.5632620 +1 77492.4 0.000781 +2 11605.8 0.006068 +3 2645.96 0.031160 +4 754.976 0.123431 +5 248.755 0.378209 +6 91.1565 0.563262 S 3 - 1 91.1565000 0.1602550 - 2 36.2257000 0.6276470 - 3 15.2113000 0.2638490 +1 91.1565 0.160255 +2 36.2257 0.627647 +3 15.2113 0.263849 S 1 - 1 4.7941700 1.0000000 +1 4.79417 1.000000 S 1 - 1 1.8079300 1.0000000 +1 1.80793 1.000000 S 1 - 1 0.3568160 1.0000000 +1 0.356816 1.000000 S 1 - 1 0.1147830 1.0000000 +1 0.114783 1.000000 +S 1 +1 0.0348000 1.0000000 P 4 - 1 384.8430000 0.0092060 - 2 90.5521000 0.0698740 - 3 29.1339000 0.2924700 - 4 10.8862000 0.7281030 +1 384.843 0.009206 +2 90.5521 0.069874 +3 29.1339 0.292470 +4 10.8862 0.728103 P 2 - 1 4.3525900 0.6283490 - 2 1.7770600 0.4280440 +1 4.35259 0.628349 +2 1.77706 0.428044 P 1 - 1 0.6970050 1.0000000 +1 0.697005 1.000000 P 1 - 1 0.2535320 1.0000000 +1 0.253532 1.000000 P 1 - 1 0.0684930 1.0000000 -S 1 - 1 0.0348000 1.0000000 +1 0.068493 1.000000 P 1 - 1 0.0348000 1.0000000 +1 0.0348000 1.0000000 D 1 - 1 1.1000000 1.0000000 +1 1.1000000 1.0000000 D 1 - 1 0.2750000 1.0000000 +1 0.2750000 1.0000000 SULFUR S 6 - 1 93413.4000000 0.0007430 - 2 13961.7000000 0.0057930 - 3 3169.9100000 0.0299540 - 4 902.4560000 0.1190280 - 5 297.1580000 0.3684320 - 6 108.7020000 0.5772990 +1 93413.4 0.000743 +2 13961.7 0.005793 +3 3169.91 0.029954 +4 902.456 0.119028 +5 297.158 0.368432 +6 108.702 0.577299 S 3 - 1 108.7020000 0.1431860 - 2 43.1553000 0.6244650 - 3 18.1079000 0.2833660 +1 108.702 0.143186 +2 43.1553 0.624465 +3 18.1079 0.283366 S 1 - 1 5.5600900 1.0000000 +1 5.56009 1.000000 S 1 - 1 2.1318300 1.0000000 +1 2.13183 1.000000 S 1 - 1 0.4204030 1.0000000 +1 0.420403 1.000000 S 1 - 1 0.1360450 1.0000000 +1 0.136045 1.000000 +S 1 +1 0.0405000 1.0000000 P 4 - 1 495.0400000 0.0083090 - 2 117.2210000 0.0640240 - 3 37.7749000 0.2776140 - 4 14.0584000 0.7450760 +1 495.040 0.008309 +2 117.221 0.064024 +3 37.7749 0.277614 +4 14.0584 0.745076 P 2 - 1 5.5657400 0.6137120 - 2 2.2629700 0.4438180 +1 5.56574 0.613712 +2 2.26297 0.443818 P 1 - 1 0.8079940 1.0000000 +1 0.807994 1.000000 P 1 - 1 0.2774600 1.0000000 +1 0.277460 1.000000 P 1 - 1 0.0771410 1.0000000 -S 1 - 1 0.0405000 1.0000000 +1 0.077141 1.000000 P 1 - 1 0.0405000 1.0000000 +1 0.0405000 1.0000000 D 1 - 1 1.3000000 1.0000000 +1 1.3000000 1.0000000 D 1 - 1 0.3250000 1.0000000 +1 0.3250000 1.0000000 CHLORINE S 6 - 1 105819.0000000 0.0007380 - 2 15872.0000000 0.0057180 - 3 3619.6500000 0.0294950 - 4 1030.8000000 0.1172860 - 5 339.9080000 0.3629490 - 6 124.5380000 0.5841490 +1 105819.0 0.000738 +2 15872.00 0.005718 +3 3619.650 0.029495 +4 1030.800 0.117286 +5 339.9080 0.362949 +6 124.5380 0.584149 S 3 - 1 124.5380000 0.1341770 - 2 49.5135000 0.6242500 - 3 20.8056000 0.2917560 +1 124.5380 0.134177 +2 49.51350 0.624250 +3 20.80560 0.291756 S 1 - 1 6.5834600 1.0000000 +1 6.583460 1.000000 S 1 - 1 2.5646800 1.0000000 +1 2.564680 1.000000 S 1 - 1 0.5597630 1.0000000 +1 0.559763 1.000000 S 1 - 1 0.1832730 1.0000000 +1 0.183273 1.000000 +S 1 +1 0.0483000 1.0000000 P 5 - 1 589.7760000 0.0023910 - 2 139.8490000 0.0185040 - 3 45.1413000 0.0813770 - 4 16.8733000 0.2215520 - 5 6.7411000 0.7725690 +1 589.7760 0.002391 +2 139.8490 0.018504 +3 45.14130 0.081377 +4 16.87330 0.221552 +5 6.741100 0.772569 P 2 - 1 6.7411000 -1.5722440 - 2 2.7715200 0.9923890 +1 6.741100 -1.572244 +2 2.771520 0.992389 P 1 - 1 1.0238700 1.0000000 +1 1.023870 1.000000 P 1 - 1 0.3813680 1.0000000 +1 0.381368 1.000000 P 1 - 1 0.1094370 1.0000000 -S 1 - 1 0.0483000 1.0000000 +1 0.109437 1.000000 P 1 - 1 0.0483000 1.0000000 +1 0.0483000 1.0000000 D 1 - 1 1.5000000 1.0000000 +1 1.5000000 1.0000000 D 1 - 1 0.3750000 1.0000000 +1 0.3750000 1.0000000 ARGON S 6 - 1 118022.3800000 0.0007470 - 2 17683.5410000 0.0057900 - 3 4027.7657000 0.0299190 - 4 1145.3977000 0.1192060 - 5 377.1637500 0.3690280 - 6 138.1596900 0.5764590 +1 118022.38 0.000747 +2 17683.541 0.005790 +3 4027.7657 0.029919 +4 1145.3977 0.119206 +5 377.16375 0.369028 +6 138.15969 0.576459 S 3 - 1 138.1596900 0.1439270 - 2 54.9891170 0.6229380 - 3 23.1706670 0.2839640 +1 138.15969 0.143927 +2 54.989117 0.622938 +3 23.170667 0.283964 S 1 - 1 7.3778600 1.0000000 +1 7.3778600 1.000000 S 1 - 1 2.9236880 1.0000000 +1 2.9236880 1.000000 S 1 - 1 0.6504050 1.0000000 +1 0.6504050 1.000000 S 1 - 1 0.2328250 1.0000000 +1 0.2328250 1.000000 +S 1 +1 0.0600000 1.0000000 P 5 - 1 663.0620100 0.0030820 - 2 157.0928100 0.0241650 - 3 50.2311000 0.1082230 - 4 18.6353450 0.2941920 - 5 7.4465370 0.6878620 +1 663.06201 0.003082 +2 157.09281 0.024165 +3 50.231100 0.108223 +4 18.635345 0.294192 +5 7.4465370 0.687862 P 2 - 1 7.4465370 -0.1214482 - 2 3.0956980 0.1632370 +1 7.4465370 -0.1214482 +2 3.0956980 0.1632370 P 1 - 1 1.1064630 1.0000000 +1 1.1064630 1.000000 P 1 - 1 0.4156010 1.0000000 +1 0.4156010 1.000000 P 1 - 1 0.1454490 1.0000000 -S 1 - 1 0.0600000 1.0000000 +1 0.1454490 1.000000 P 1 - 1 0.0600000 1.0000000 +1 0.0600000 1.0000000 D 1 - 1 1.7000000 1.0000000 +1 1.7000000 1.0000000 D 1 - 1 0.4250000 1.0000000 +1 0.4250000 1.0000000 POTASSIUM S 6 - 1 182594.0000000 0.000227747 - 2 27369.0000000 0.00176640 - 3 6229.1700000 0.00919497 - 4 1764.5800000 0.03745510 - 5 577.0510000 0.12204500 - 6 210.2490000 0.29899000 +1 182594. 0.000227747 +2 27369.0 0.00176640 +3 6229.17 0.00919497 +4 1764.58 0.03745510 +5 577.051 0.12204500 +6 210.249 0.29899000 S 2 - 1 82.6178000 0.4051470 - 2 33.2332000 0.2925320 +1 82.6178 0.405147 +2 33.2332 0.292532 S 1 - 1 8.1064900 1.0000000 +1 8.10649 1.000000 S 1 - 1 3.3340300 1.0000000 +1 3.33403 1.000000 S 1 - 1 0.8455440 1.0000000 +1 0.845544 1.000000 S 1 - 1 0.3282160 1.0000000 +1 0.3282160 1.000000 S 1 - 1 0.0364035 1.0000000 +1 0.0364035 1.000000 S 1 - 1 0.0176463 1.0000000 +1 0.0176463 1.000000 +S 1 +1 0.0047000 1.0000000 P 3 - 1 891.0540000 0.00218429 - 2 211.0160000 0.0175891 - 3 67.6714000 0.0817775 +1 891.054 0.00218429 +2 211.016 0.0175891 +3 67.6714 0.0817775 P 3 - 1 25.2715000 0.2456560 - 2 10.1390000 0.4339840 - 3 4.2018600 0.3623770 +1 25.2715 0.245656 +2 10.1390 0.433984 +3 4.20186 0.362377 P 1 - 1 1.6250700 1.0000000 +1 1.62507 1.000000 P 1 - 1 0.6437700 1.0000000 +1 0.64377 1.000000 P 1 - 1 0.2461300 1.0000000 +1 0.24613 1.000000 P 1 - 1 0.0454400 1.0000000 +1 0.04544 1.000000 P 1 - 1 0.0161600 1.0000000 -S 1 - 1 0.0047000 1.0000000 +1 0.01616 1.000000 P 1 - 1 0.0047000 1.0000000 +1 0.0047000 1.0000000 D 3 - 1 13.3700000 0.0316016 - 2 3.4210000 0.1568790 - 3 1.0630000 0.3905820 +1 13.37 0.0316016 +2 3.421 0.156879 +3 1.063 0.390582 D 1 - 1 0.4580000 1.0000000 +1 0.4580000 1.0000000 D 1 - 1 0.1145000 1.0000000 +1 0.1145000 1.0000000 CALCIUM S 6 - 1 202699.0000000 0.000222964 - 2 30382.5000000 0.00172932 - 3 6915.0800000 0.00900226 - 4 1959.0200000 0.0366699 - 5 640.9360000 0.1194100 - 6 233.9770000 0.2918250 +1 202699. 0.000222964 +2 30382.5 0.00172932 +3 6915.08 0.00900226 +4 1959.02 0.0366699 +5 640.936 0.119410 +6 233.977 0.291825 S 2 - 1 92.2892000 0.4044150 - 2 37.2545000 0.2963130 +1 92.2892 0.404415 +2 37.2545 0.296313 S 1 - 1 9.1319800 1.0000000 +1 9.13198 1.000000 S 1 - 1 3.8177900 1.0000000 +1 3.81779 1.000000 S 1 - 1 1.0493500 1.0000000 +1 1.04935 1.000000 S 1 - 1 0.4286600 1.0000000 +1 0.428660 1.000000 S 1 - 1 0.0628226 1.0000000 +1 0.0628226 1.000000 S 1 - 1 0.0260162 1.0000000 +1 0.0260162 1.000000 +S 1 +1 0.0071000 1.0000000 P 3 - 1 1019.7600000 0.00205986 - 2 241.5960000 0.01665010 - 3 77.6370000 0.07776460 +1 1019.76 0.00205986 +2 241.596 0.01665010 +3 77.6370 0.07776460 P 3 - 1 29.1154000 0.2418060 - 2 11.7626000 0.4325780 - 3 4.9228900 0.3673250 +1 29.1154 0.241806 +2 11.7626 0.432578 +3 4.92289 0.367325 P 1 - 1 1.9064500 1.0000000 +1 1.90645 1.000000 P 1 - 1 0.7369000 1.0000000 +1 0.73690 1.000000 P 1 - 1 0.2764200 1.0000000 +1 0.27642 1.000000 P 1 - 1 0.0602700 1.0000000 +1 0.06027 1.000000 P 1 - 1 0.0179100 1.0000000 -S 1 - 1 0.0071000 1.0000000 +1 0.01791 1.000000 P 1 - 1 0.0071000 1.0000000 +1 0.0071000 1.0000000 D 3 - 1 15.0800000 0.0368947 - 2 3.9260000 0.1778200 - 3 1.2330000 0.4255130 +1 15.08 0.0368947 +2 3.926 0.1778200 +3 1.233 0.4255130 D 1 - 1 0.5200000 1.0000000 +1 0.5200000 1.0000000 D 1 - 1 0.1300000 1.0000000 - - +1 0.1300000 1.0000000 +$END \ No newline at end of file diff --git a/data/basis/6-311++g_3df_3pd b/data/basis/6-311++g_3df_3pd index 727dae04..04ac18ca 100644 --- a/data/basis/6-311++g_3df_3pd +++ b/data/basis/6-311++g_3df_3pd @@ -1,695 +1,708 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-311++G(3df,3pd) +! Description: 6-311++G(3df,3pd) +! Role: orbital +! Version: 0 (Data from the Original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN S 3 - 1 33.8650000 0.0254938 - 2 5.0947900 0.1903730 - 3 1.1587900 0.8521610 +1 33.86500 0.0254938 +2 5.094790 0.190373 +3 1.158790 0.852161 S 1 - 1 0.3258400 1.0000000 +1 0.325840 1.000000 S 1 - 1 0.1027410 1.0000000 +1 0.102741 1.000000 S 1 - 1 0.0360000 1.0000000 +1 0.0360000 1.0000000 P 1 - 1 3.0000000 1.0000000 +1 3.0000 1.000000 P 1 - 1 0.7500000 1.0000000 +1 0.7500 1.000000 P 1 - 1 0.1875000 1.0000000 +1 0.1875 1.000000 D 1 - 1 1.0000000 1.0000000 +1 1.0000 1.000000 LITHIUM S 6 - 1 900.4600000 0.00228704 - 2 134.4330000 0.0176350 - 3 30.4365000 0.0873434 - 4 8.6263900 0.2809770 - 5 2.4833200 0.6587410 - 6 0.3031790 0.1187120 +1 900.4600 0.00228704 +2 134.4330 0.0176350 +3 30.43650 0.0873434 +4 8.626390 0.2809770 +5 2.483320 0.6587410 +6 0.303179 0.118712 S 3 - 1 4.8689000 0.0933293 - 2 0.8569240 0.9430450 - 3 0.2432270 -0.0027983 +1 4.868900 0.0933293 +2 0.856924 0.9430450 +3 0.243227 -0.00279827 +S 1 +1 0.0635070 1.000000 +S 1 +1 0.0243683 1.000000 +S 1 +1 0.0074000 1.0000000 P 3 - 1 4.8689000 0.0327661 - 2 0.8569240 0.1597920 - 3 0.2432270 0.8856670 -S 1 - 1 0.0635070 1.0000000 +1 4.868900 0.0327661 +2 0.856924 0.1597920 +3 0.243227 0.8856670 P 1 - 1 0.0635070 1.0000000 -S 1 - 1 0.0243683 1.0000000 +1 0.0635070 1.000000 P 1 - 1 0.0243683 1.0000000 -S 1 - 1 0.0074000 1.0000000 +1 0.0243683 1.000000 P 1 - 1 0.0074000 1.0000000 +1 0.0074000 1.0000000 D 1 - 1 0.8000000 1.0000000 +1 0.800 1.000000 D 1 - 1 0.2000000 1.0000000 +1 0.200 1.000000 D 1 - 1 0.0500000 1.0000000 +1 0.050 1.000000 F 1 - 1 0.1500000 1.0000000 +1 0.1500000 1.0000000 BERYLLIUM S 6 - 1 1682.8000000 0.00228574 - 2 251.7150000 0.0175938 - 3 57.4116000 0.0863315 - 4 16.5171000 0.2818350 - 5 4.8536400 0.6405940 - 6 0.6268630 0.1444670 +1 1682.800 0.00228574 +2 251.7150 0.0175938 +3 57.41160 0.0863315 +4 16.51710 0.2818350 +5 4.853640 0.6405940 +6 0.626863 0.1444670 S 3 - 1 8.3093800 0.1086210 - 2 1.7407500 0.9273010 - 3 0.4858160 -0.0029717 +1 8.309380 0.108621 +2 1.740750 0.927301 +3 0.485816 -0.00297169 +S 1 +1 0.163613 1.000000 +S 1 +1 0.0567285 1.000000 +S 1 +1 0.0207000 1.0000000 P 3 - 1 8.3093800 0.0361344 - 2 1.7407500 0.2169580 - 3 0.4858160 0.8418390 -S 1 - 1 0.1636130 1.0000000 +1 8.309380 0.0361344 +2 1.740750 0.216958 +3 0.485816 0.841839 P 1 - 1 0.1636130 1.0000000 -S 1 - 1 0.0567285 1.0000000 +1 0.163613 1.000000 P 1 - 1 0.0567285 1.0000000 -S 1 - 1 0.0207000 1.0000000 +1 0.0567285 1.000000 P 1 - 1 0.0207000 1.0000000 +1 0.0207000 1.0000000 D 1 - 1 1.0200000 1.0000000 +1 1.02000 1.000000 D 1 - 1 0.2550000 1.0000000 +1 0.25500 1.000000 D 1 - 1 0.0637500 1.0000000 +1 0.06375 1.000000 F 1 - 1 0.2600000 1.0000000 +1 0.2600000 1.0000000 BORON S 6 - 1 2858.8900000 0.00215375 - 2 428.1400000 0.0165823 - 3 97.5282000 0.0821870 - 4 27.9693000 0.2766180 - 5 8.2157700 0.6293160 - 6 1.1127800 0.1737700 +1 2858.890 0.00215375 +2 428.1400 0.0165823 +3 97.52820 0.0821870 +4 27.96930 0.2766180 +5 8.215770 0.6293160 +6 1.112780 0.1737700 S 3 - 1 13.2415000 0.1174430 - 2 3.0016600 0.9180020 - 3 0.9128560 -0.0026510 +1 13.24150 0.117443 +2 3.001660 0.918002 +3 0.912856 -0.00265105 +S 1 +1 0.315454 1.000000 +S 1 +1 0.0988563 1.000000 +S 1 +1 0.0315000 1.0000000 P 3 - 1 13.2415000 0.0418100 - 2 3.0016600 0.2365750 - 3 0.9128560 0.8162140 -S 1 - 1 0.3154540 1.0000000 +1 13.24150 0.0418100 +2 3.001660 0.236575 +3 0.912856 0.816214 P 1 - 1 0.3154540 1.0000000 -S 1 - 1 0.0988563 1.0000000 +1 0.315454 1.000000 P 1 - 1 0.0988563 1.0000000 -S 1 - 1 0.0315000 1.0000000 +1 0.0988563 1.000000 P 1 - 1 0.0315000 1.0000000 +1 0.0315000 1.0000000 D 1 - 1 1.6040000 1.0000000 +1 1.60400 1.000000 D 1 - 1 0.4010000 1.0000000 +1 0.40100 1.000000 D 1 - 1 0.1002500 1.0000000 +1 0.10025 1.000000 F 1 - 1 0.5000000 1.0000000 +1 0.5000000 1.0000000 CARBON S 6 - 1 4563.2400000 0.00196665 - 2 682.0240000 0.0152306 - 3 154.9730000 0.0761269 - 4 44.4553000 0.2608010 - 5 13.0290000 0.6164620 - 6 1.8277300 0.2210060 +1 4563.240 0.00196665 +2 682.0240 0.0152306 +3 154.9730 0.0761269 +4 44.45530 0.2608010 +5 13.02900 0.6164620 +6 1.827730 0.2210060 S 3 - 1 20.9642000 0.1146600 - 2 4.8033100 0.9199990 - 3 1.4593300 -0.0030307 +1 20.96420 0.114660 +2 4.803310 0.919999 +3 1.459330 -0.00303068 +S 1 +1 0.4834560 1.000000 +S 1 +1 0.1455850 1.000000 +S 1 +1 0.0438000 1.0000000 P 3 - 1 20.9642000 0.0402487 - 2 4.8033100 0.2375940 - 3 1.4593300 0.8158540 -S 1 - 1 0.4834560 1.0000000 +1 20.96420 0.0402487 +2 4.803310 0.237594 +3 1.459330 0.815854 P 1 - 1 0.4834560 1.0000000 -S 1 - 1 0.1455850 1.0000000 +1 0.4834560 1.000000 P 1 - 1 0.1455850 1.0000000 -S 1 - 1 0.0438000 1.0000000 +1 0.1455850 1.000000 P 1 - 1 0.0438000 1.0000000 +1 0.0438000 1.0000000 D 1 - 1 2.5040000 1.0000000 +1 2.50400 1.000000 D 1 - 1 0.6260000 1.0000000 +1 0.62600 1.000000 D 1 - 1 0.1565000 1.0000000 +1 0.15650 1.000000 F 1 - 1 0.8000000 1.0000000 +1 0.8000000 1.0000000 NITROGEN S 6 - 1 6293.4800000 0.00196979 - 2 949.0440000 0.0149613 - 3 218.7760000 0.0735006 - 4 63.6916000 0.2489370 - 5 18.8282000 0.6024600 - 6 2.7202300 0.2562020 +1 6293.480 0.00196979 +2 949.0440 0.0149613 +3 218.7760 0.0735006 +4 63.69160 0.2489370 +5 18.82820 0.6024600 +6 2.720230 0.2562020 S 3 - 1 30.6331000 0.1119060 - 2 7.0261400 0.9216660 - 3 2.1120500 -0.0025692 +1 30.63310 0.111906 +2 7.026140 0.921666 +3 2.112050 -0.00256919 +S 1 +1 0.684009 1.000000 +S 1 +1 0.200878 1.000000 +S 1 +1 0.0639000 1.0000000 P 3 - 1 30.6331000 0.0383119 - 2 7.0261400 0.2374030 - 3 2.1120500 0.8175920 -S 1 - 1 0.6840090 1.0000000 +1 30.63310 0.0383119 +2 7.026140 0.237403 +3 2.112050 0.817592 P 1 - 1 0.6840090 1.0000000 -S 1 - 1 0.2008780 1.0000000 +1 0.684009 1.000000 P 1 - 1 0.2008780 1.0000000 -S 1 - 1 0.0639000 1.0000000 +1 0.200878 1.000000 P 1 - 1 0.0639000 1.0000000 +1 0.0639000 1.0000000 D 1 - 1 3.6520000 1.0000000 +1 3.65200 1.000000 D 1 - 1 0.9130000 1.0000000 +1 0.91300 1.000000 D 1 - 1 0.2282500 1.0000000 +1 0.22825 1.000000 F 1 - 1 1.0000000 1.0000000 +1 1.0000000 1.0000000 OXYGEN S 6 - 1 8588.5000000 0.00189515 - 2 1297.2300000 0.0143859 - 3 299.2960000 0.0707320 - 4 87.3771000 0.2400010 - 5 25.6789000 0.5947970 - 6 3.7400400 0.2808020 +1 8588.500 0.00189515 +2 1297.230 0.0143859 +3 299.2960 0.0707320 +4 87.37710 0.2400010 +5 25.67890 0.5947970 +6 3.740040 0.2808020 S 3 - 1 42.1175000 0.1138890 - 2 9.6283700 0.9208110 - 3 2.8533200 -0.0032745 +1 42.11750 0.113889 +2 9.628370 0.920811 +3 2.853320 -0.00327447 +S 1 +1 0.905661 1.000000 +S 1 +1 0.255611 1.000000 +S 1 +1 0.0845000 1.0000000 P 3 - 1 42.1175000 0.0365114 - 2 9.6283700 0.2371530 - 3 2.8533200 0.8197020 -S 1 - 1 0.9056610 1.0000000 +1 42.11750 0.0365114 +2 9.628370 0.237153 +3 2.853320 0.819702 P 1 - 1 0.9056610 1.0000000 -S 1 - 1 0.2556110 1.0000000 +1 0.905661 1.000000 P 1 - 1 0.2556110 1.0000000 -S 1 - 1 0.0845000 1.0000000 +1 0.255611 1.000000 P 1 - 1 0.0845000 1.0000000 +1 0.0845000 1.0000000 D 1 - 1 5.1600000 1.0000000 +1 5.16000 1.000000 D 1 - 1 1.2920000 1.0000000 +1 1.29200 1.000000 D 1 - 1 0.3225000 1.0000000 +1 0.32250 1.000000 F 1 - 1 1.4000000 1.0000000 +1 1.4000000 1.0000000 FLUORINE S 6 - 1 11427.1000000 0.00180093 - 2 1722.3500000 0.0137419 - 3 395.7460000 0.0681334 - 4 115.1390000 0.2333250 - 5 33.6026000 0.5890860 - 6 4.9190100 0.2995050 +1 11427.10 0.00180093 +2 1722.350 0.0137419 +3 395.7460 0.0681334 +4 115.1390 0.2333250 +5 33.60260 0.5890860 +6 4.919010 0.2995050 S 3 - 1 55.4441000 0.1145360 - 2 12.6323000 0.9205120 - 3 3.7175600 -0.0033780 +1 55.44410 0.114536 +2 12.63230 0.920512 +3 3.717560 -0.00337804 +S 1 +1 1.165450 1.000000 +S 1 +1 0.321892 1.000000 +S 1 +1 0.1076000 1.0000000 P 3 - 1 55.4441000 0.0354609 - 2 12.6323000 0.2374510 - 3 3.7175600 0.8204580 -S 1 - 1 1.1654500 1.0000000 +1 55.44410 0.0354609 +2 12.63230 0.237451 +3 3.717560 0.820458 P 1 - 1 1.1654500 1.0000000 -S 1 - 1 0.3218920 1.0000000 +1 1.165450 1.000000 P 1 - 1 0.3218920 1.0000000 -S 1 - 1 0.1076000 1.0000000 +1 0.321892 1.000000 P 1 - 1 0.1076000 1.0000000 +1 0.1076000 1.0000000 D 1 - 1 7.0000000 1.0000000 +1 7.0000 1.000000 D 1 - 1 1.7500000 1.0000000 +1 1.7500 1.000000 D 1 - 1 0.4375000 1.0000000 +1 0.43750 1.000000 F 1 - 1 1.8500000 1.0000000 +1 1.8500000 1.0000000 NEON S 6 - 1 13995.7000000 0.00183276 - 2 2117.1000000 0.0138827 - 3 490.4250000 0.0680687 - 4 143.8330000 0.2313280 - 5 41.9265000 0.5858900 - 6 6.1568400 0.3058830 +1 13995.70 0.00183276 +2 2117.100 0.0138827 +3 490.4250 0.0680687 +4 143.8330 0.2313280 +5 41.92650 0.5858900 +6 6.156840 0.3058830 S 3 - 1 69.1211000 0.1191490 - 2 15.8350000 0.9173750 - 3 4.6732600 -0.0040584 +1 69.12110 0.1191490 +2 15.83500 0.9173750 +3 4.673260 -0.00405839 +S 1 +1 1.457560 1.000000 +S 1 +1 0.397057 1.000000 +S 1 +1 0.1300000 1.0000000 P 3 - 1 69.1211000 0.0356574 - 2 15.8350000 0.2394770 - 3 4.6732600 0.8184610 -S 1 - 1 1.4575600 1.0000000 +1 69.12110 0.0356574 +2 15.83500 0.2394770 +3 4.673260 0.8184610 P 1 - 1 1.4575600 1.0000000 -S 1 - 1 0.3970570 1.0000000 +1 1.457560 1.000000 P 1 - 1 0.3970570 1.0000000 -S 1 - 1 0.1300000 1.0000000 +1 0.397057 1.000000 P 1 - 1 0.1300000 1.0000000 +1 0.1300000 1.0000000 D 1 - 1 9.2160000 1.0000000 +1 9.2160 1.000000 D 1 - 1 2.3040000 1.0000000 +1 2.3040 1.000000 D 1 - 1 0.5760000 1.0000000 +1 0.5760 1.000000 F 1 - 1 2.5000000 1.0000000 +1 2.5000000 1.0000000 SODIUM S 6 - 1 36166.4000000 0.0010320 - 2 5372.5800000 0.0080710 - 3 1213.2100000 0.0421290 - 4 339.6230000 0.1697890 - 5 109.5530000 0.5146210 - 6 38.7773000 0.3798170 +1 36166.4 0.001032 +2 5372.58 0.008071 +3 1213.21 0.042129 +4 339.623 0.169789 +5 109.553 0.514621 +6 38.7773 0.379817 S 3 - 1 38.7773000 0.3747620 - 2 14.5759000 0.5757690 - 3 5.2699300 0.1129330 +1 38.7773 0.374762 +2 14.5759 0.575769 +3 5.26993 0.112933 S 1 - 1 1.8277700 1.0000000 +1 1.82777 1.000000 S 1 - 1 0.6199480 1.0000000 +1 0.619948 1.000000 S 1 - 1 0.0572400 1.0000000 +1 0.057240 1.000000 S 1 - 1 0.0240480 1.0000000 +1 0.024048 1.000000 +S 1 +1 0.0076000 1.0000000 P 4 - 1 144.6450000 0.0114850 - 2 33.9074000 0.0823830 - 3 10.6285000 0.3196580 - 4 3.8238900 0.7012950 +1 144.645 0.011485 +2 33.9074 0.082383 +3 10.6285 0.319658 +4 3.82389 0.701295 P 2 - 1 1.4442900 0.6385060 - 2 0.5526210 0.4253650 +1 1.44429 0.638506 +2 0.552621 0.425365 P 1 - 1 0.1887200 1.0000000 +1 0.188720 1.000000 P 1 - 1 0.0465010 1.0000000 +1 0.046501 1.000000 P 1 - 1 0.0162850 1.0000000 -S 1 - 1 0.0076000 1.0000000 +1 0.016285 1.000000 P 1 - 1 0.0076000 1.0000000 +1 0.0076000 1.0000000 D 1 - 1 0.7000000 1.0000000 +1 0.7000 1.000000 D 1 - 1 0.1750000 1.0000000 +1 0.1750 1.000000 D 1 - 1 0.0437500 1.0000000 +1 0.04375 1.000000 F 1 - 1 0.1500000 1.0000000 +1 0.1500000 1.0000000 MAGNESIUM S 6 - 1 43866.5000000 0.0009180 - 2 6605.3700000 0.0070470 - 3 1513.2600000 0.0359410 - 4 432.3170000 0.1414610 - 5 142.1490000 0.4267640 - 6 51.3983000 0.4979750 +1 43866.5 0.000918 +2 6605.37 0.007047 +3 1513.26 0.035941 +4 432.317 0.141461 +5 142.149 0.426764 +6 51.3983 0.497975 S 3 - 1 51.3983000 0.2513550 - 2 19.9196000 0.6186710 - 3 8.0247400 0.1884170 +1 51.3983 0.251355 +2 19.9196 0.618671 +3 8.02474 0.188417 S 1 - 1 2.5081700 1.0000000 +1 2.50817 1.000000 S 1 - 1 0.8715310 1.0000000 +1 0.871531 1.000000 S 1 - 1 0.1081880 1.0000000 +1 0.108188 1.000000 S 1 - 1 0.0401300 1.0000000 +1 0.040130 1.000000 +S 1 +1 0.0146000 1.0000000 P 4 - 1 193.8540000 0.0101880 - 2 45.4420000 0.0753600 - 3 14.1864000 0.3074190 - 4 5.0575100 0.7175750 +1 193.854 0.010188 +2 45.4420 0.075360 +3 14.1864 0.307419 +4 5.05751 0.717575 P 2 - 1 1.8886100 0.6673390 - 2 0.7226520 0.3946490 +1 1.888610 0.667339 +2 0.722652 0.394649 P 1 - 1 0.2364170 1.0000000 +1 0.236417 1.000000 P 1 - 1 0.0933580 1.0000000 +1 0.093358 1.000000 P 1 - 1 0.0348090 1.0000000 -S 1 - 1 0.0146000 1.0000000 +1 0.034809 1.000000 P 1 - 1 0.0146000 1.0000000 +1 0.0146000 1.0000000 D 1 - 1 0.7000000 1.0000000 +1 0.7000 1.000000 D 1 - 1 0.1750000 1.0000000 +1 0.1750 1.000000 D 1 - 1 0.0437500 1.0000000 +1 0.04375 1.000000 F 1 - 1 0.2000000 1.0000000 +1 0.2000000 1.0000000 ALUMINUM S 6 - 1 54866.4890000 0.0008390 - 2 8211.7665000 0.0065270 - 3 1866.1761000 0.0336660 - 4 531.1293400 0.1329020 - 5 175.1179700 0.4012660 - 6 64.0055000 0.5313380 +1 54866.489 0.000839 +2 8211.7665 0.006527 +3 1866.1761 0.033666 +4 531.12934 0.132902 +5 175.11797 0.401266 +6 64.005500 0.531338 S 3 - 1 64.0055000 0.2023050 - 2 25.2925070 0.6247900 - 3 10.5349100 0.2274390 +1 64.005500 0.202305 +2 25.292507 0.624790 +3 10.534910 0.227439 S 1 - 1 3.2067110 1.0000000 +1 3.2067110 1.000000 S 1 - 1 1.1525550 1.0000000 +1 1.152555 1.000000 S 1 - 1 0.1766780 1.0000000 +1 0.1766780 1.000000 S 1 - 1 0.0652370 1.0000000 +1 0.0652370 1.000000 +S 1 +1 0.0318000 1.0000000 P 4 - 1 259.2836200 0.0094480 - 2 61.0768700 0.0709740 - 3 19.3032370 0.2956360 - 4 7.0108820 0.7282190 +1 259.28362 0.009448 +2 61.076870 0.070974 +3 19.303237 0.295636 +4 7.0108820 0.728219 P 2 - 1 2.6738650 0.6444670 - 2 1.0365960 0.4174130 +1 2.6738650 0.644467 +2 1.0365960 0.417413 P 1 - 1 0.3168190 1.0000000 +1 0.3168190 1.000000 P 1 - 1 0.1142570 1.0000000 +1 0.1142570 1.000000 P 1 - 1 0.0413970 1.0000000 -S 1 - 1 0.0318000 1.0000000 +1 0.041397 1.000000 P 1 - 1 0.0318000 1.0000000 +1 0.0318000 1.0000000 D 1 - 1 1.3000000 1.0000000 +1 1.3000 1.000000 D 1 - 1 0.3250000 1.0000000 +1 0.3250 1.000000 D 1 - 1 0.0812500 1.0000000 +1 0.08125 1.000000 F 1 - 1 0.2500000 1.0000000 +1 0.2500000 1.0000000 SILICON S 6 - 1 69379.2300000 0.0007570 - 2 10354.9400000 0.0059320 - 3 2333.8796000 0.0310880 - 4 657.1429500 0.1249670 - 5 214.3011300 0.3868970 - 6 77.6291680 0.5548880 +1 69379.230 0.000757 +2 10354.940 0.005932 +3 2333.8796 0.031088 +4 657.14295 0.124967 +5 214.30113 0.386897 +6 77.629168 0.554888 S 3 - 1 77.6291680 0.1778810 - 2 30.6308070 0.6277650 - 3 12.8012950 0.2476230 +1 77.629168 0.177881 +2 30.630807 0.627765 +3 12.801295 0.247623 S 1 - 1 3.9268660 1.0000000 +1 3.9268660 1.000000 S 1 - 1 1.4523430 1.0000000 +1 1.4523430 1.000000 S 1 - 1 0.2562340 1.0000000 +1 0.256234 1.000000 S 1 - 1 0.0942790 1.0000000 +1 0.094279 1.000000 +S 1 +1 0.0331000 1.0000000 P 4 - 1 335.4831900 0.0088660 - 2 78.9003660 0.0682990 - 3 24.9881500 0.2909580 - 4 9.2197110 0.7321170 +1 335.48319 0.008866 +2 78.900366 0.068299 +3 24.988150 0.290958 +4 9.2197110 0.732117 P 2 - 1 3.6211400 0.6198790 - 2 1.4513100 0.4391480 +1 3.6211400 0.619879 +2 1.4513100 0.439148 P 1 - 1 0.5049770 1.0000000 +1 0.504977 1.000000 P 1 - 1 0.1863170 1.0000000 +1 0.186317 1.000000 P 1 - 1 0.0654320 1.0000000 -S 1 - 1 0.0331000 1.0000000 +1 0.065432 1.000000 P 1 - 1 0.0331000 1.0000000 +1 0.0331000 1.0000000 D 1 - 1 1.8000000 1.0000000 +1 1.8000 1.000000 D 1 - 1 0.4500000 1.0000000 +1 0.4500 1.000000 D 1 - 1 0.1125000 1.0000000 +1 0.1125 1.000000 F 1 - 1 0.3200000 1.0000000 +1 0.3200000 1.0000000 PHOSPHORUS S 6 - 1 77492.4000000 0.0007810 - 2 11605.8000000 0.0060680 - 3 2645.9600000 0.0311600 - 4 754.9760000 0.1234310 - 5 248.7550000 0.3782090 - 6 91.1565000 0.5632620 +1 77492.4 0.000781 +2 11605.8 0.006068 +3 2645.96 0.031160 +4 754.976 0.123431 +5 248.755 0.378209 +6 91.1565 0.563262 S 3 - 1 91.1565000 0.1602550 - 2 36.2257000 0.6276470 - 3 15.2113000 0.2638490 +1 91.1565 0.160255 +2 36.2257 0.627647 +3 15.2113 0.263849 S 1 - 1 4.7941700 1.0000000 +1 4.79417 1.000000 S 1 - 1 1.8079300 1.0000000 +1 1.80793 1.000000 S 1 - 1 0.3568160 1.0000000 +1 0.356816 1.000000 S 1 - 1 0.1147830 1.0000000 +1 0.114783 1.000000 +S 1 +1 0.0348000 1.0000000 P 4 - 1 384.8430000 0.0092060 - 2 90.5521000 0.0698740 - 3 29.1339000 0.2924700 - 4 10.8862000 0.7281030 +1 384.843 0.009206 +2 90.5521 0.069874 +3 29.1339 0.292470 +4 10.8862 0.728103 P 2 - 1 4.3525900 0.6283490 - 2 1.7770600 0.4280440 +1 4.35259 0.628349 +2 1.77706 0.428044 P 1 - 1 0.6970050 1.0000000 +1 0.697005 1.000000 P 1 - 1 0.2535320 1.0000000 +1 0.253532 1.000000 P 1 - 1 0.0684930 1.0000000 -S 1 - 1 0.0348000 1.0000000 +1 0.068493 1.000000 P 1 - 1 0.0348000 1.0000000 +1 0.0348000 1.0000000 D 1 - 1 2.2000000 1.0000000 +1 2.2000 1.000000 D 1 - 1 0.5500000 1.0000000 +1 0.5500 1.000000 D 1 - 1 0.1375000 1.0000000 +1 0.1375 1.000000 F 1 - 1 0.4500000 1.0000000 +1 0.4500000 1.0000000 SULFUR S 6 - 1 93413.4000000 0.0007430 - 2 13961.7000000 0.0057930 - 3 3169.9100000 0.0299540 - 4 902.4560000 0.1190280 - 5 297.1580000 0.3684320 - 6 108.7020000 0.5772990 +1 93413.4 0.000743 +2 13961.7 0.005793 +3 3169.91 0.029954 +4 902.456 0.119028 +5 297.158 0.368432 +6 108.702 0.577299 S 3 - 1 108.7020000 0.1431860 - 2 43.1553000 0.6244650 - 3 18.1079000 0.2833660 +1 108.702 0.143186 +2 43.1553 0.624465 +3 18.1079 0.283366 S 1 - 1 5.5600900 1.0000000 +1 5.56009 1.000000 S 1 - 1 2.1318300 1.0000000 +1 2.13183 1.000000 S 1 - 1 0.4204030 1.0000000 +1 0.420403 1.000000 S 1 - 1 0.1360450 1.0000000 +1 0.136045 1.000000 +S 1 +1 0.0405000 1.0000000 P 4 - 1 495.0400000 0.0083090 - 2 117.2210000 0.0640240 - 3 37.7749000 0.2776140 - 4 14.0584000 0.7450760 +1 495.040 0.008309 +2 117.221 0.064024 +3 37.7749 0.277614 +4 14.0584 0.745076 P 2 - 1 5.5657400 0.6137120 - 2 2.2629700 0.4438180 +1 5.56574 0.613712 +2 2.26297 0.443818 P 1 - 1 0.8079940 1.0000000 +1 0.807994 1.000000 P 1 - 1 0.2774600 1.0000000 +1 0.277460 1.000000 P 1 - 1 0.0771410 1.0000000 -S 1 - 1 0.0405000 1.0000000 +1 0.077141 1.000000 P 1 - 1 0.0405000 1.0000000 +1 0.0405000 1.0000000 D 1 - 1 2.6000000 1.0000000 +1 2.6000 1.000000 D 1 - 1 0.6500000 1.0000000 +1 0.6500 1.000000 D 1 - 1 0.1625000 1.0000000 +1 0.1625 1.000000 F 1 - 1 0.5500000 1.0000000 +1 0.5500000 1.0000000 CHLORINE S 6 - 1 105819.0000000 0.0007380 - 2 15872.0000000 0.0057180 - 3 3619.6500000 0.0294950 - 4 1030.8000000 0.1172860 - 5 339.9080000 0.3629490 - 6 124.5380000 0.5841490 +1 105819.0 0.000738 +2 15872.00 0.005718 +3 3619.650 0.029495 +4 1030.800 0.117286 +5 339.9080 0.362949 +6 124.5380 0.584149 S 3 - 1 124.5380000 0.1341770 - 2 49.5135000 0.6242500 - 3 20.8056000 0.2917560 +1 124.5380 0.134177 +2 49.51350 0.624250 +3 20.80560 0.291756 S 1 - 1 6.5834600 1.0000000 +1 6.583460 1.000000 S 1 - 1 2.5646800 1.0000000 +1 2.564680 1.000000 S 1 - 1 0.5597630 1.0000000 +1 0.559763 1.000000 S 1 - 1 0.1832730 1.0000000 +1 0.183273 1.000000 +S 1 +1 0.0483000 1.0000000 P 5 - 1 589.7760000 0.0023910 - 2 139.8490000 0.0185040 - 3 45.1413000 0.0813770 - 4 16.8733000 0.2215520 - 5 6.7411000 0.7725690 +1 589.7760 0.002391 +2 139.8490 0.018504 +3 45.14130 0.081377 +4 16.87330 0.221552 +5 6.741100 0.772569 P 2 - 1 6.7411000 -1.5722440 - 2 2.7715200 0.9923890 +1 6.741100 -1.572244 +2 2.771520 0.992389 P 1 - 1 1.0238700 1.0000000 +1 1.023870 1.000000 P 1 - 1 0.3813680 1.0000000 +1 0.381368 1.000000 P 1 - 1 0.1094370 1.0000000 -S 1 - 1 0.0483000 1.0000000 +1 0.109437 1.000000 P 1 - 1 0.0483000 1.0000000 +1 0.0483000 1.0000000 D 1 - 1 3.0000000 1.0000000 +1 3.0000 1.000000 D 1 - 1 0.7500000 1.0000000 +1 0.7500 1.000000 D 1 - 1 0.1875000 1.0000000 +1 0.1875 1.000000 F 1 - 1 0.7000000 1.0000000 +1 0.7000000 1.0000000 ARGON S 6 - 1 118022.3800000 0.0007470 - 2 17683.5410000 0.0057900 - 3 4027.7657000 0.0299190 - 4 1145.3977000 0.1192060 - 5 377.1637500 0.3690280 - 6 138.1596900 0.5764590 +1 118022.38 0.000747 +2 17683.541 0.005790 +3 4027.7657 0.029919 +4 1145.3977 0.119206 +5 377.16375 0.369028 +6 138.15969 0.576459 S 3 - 1 138.1596900 0.1439270 - 2 54.9891170 0.6229380 - 3 23.1706670 0.2839640 +1 138.15969 0.143927 +2 54.989117 0.622938 +3 23.170667 0.283964 S 1 - 1 7.3778600 1.0000000 +1 7.3778600 1.000000 S 1 - 1 2.9236880 1.0000000 +1 2.9236880 1.000000 S 1 - 1 0.6504050 1.0000000 +1 0.6504050 1.000000 S 1 - 1 0.2328250 1.0000000 +1 0.2328250 1.000000 +S 1 +1 0.0600000 1.0000000 P 5 - 1 663.0620100 0.0030820 - 2 157.0928100 0.0241650 - 3 50.2311000 0.1082230 - 4 18.6353450 0.2941920 - 5 7.4465370 0.6878620 +1 663.06201 0.003082 +2 157.09281 0.024165 +3 50.231100 0.108223 +4 18.635345 0.294192 +5 7.4465370 0.687862 P 2 - 1 7.4465370 -0.1214482 - 2 3.0956980 0.1632370 +1 7.4465370 -0.1214482 +2 3.0956980 0.1632370 P 1 - 1 1.1064630 1.0000000 +1 1.1064630 1.000000 P 1 - 1 0.4156010 1.0000000 +1 0.4156010 1.000000 P 1 - 1 0.1454490 1.0000000 -S 1 - 1 0.0600000 1.0000000 +1 0.1454490 1.000000 P 1 - 1 0.0600000 1.0000000 +1 0.0600000 1.0000000 D 1 - 1 3.4000000 1.0000000 +1 3.4000 1.000000 D 1 - 1 0.8500000 1.0000000 +1 0.8500 1.000000 D 1 - 1 0.2125000 1.0000000 +1 0.2125 1.000000 F 1 - 1 0.8500000 1.0000000 - - +1 0.8500000 1.0000000 +$END \ No newline at end of file diff --git a/data/basis/6-311++g_star_star b/data/basis/6-311++g_star_star index 2d0d06e2..b74a471b 100644 --- a/data/basis/6-311++g_star_star +++ b/data/basis/6-311++g_star_star @@ -1,697 +1,711 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-311++G** +! Description: VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO with +! diffuse+polarization on all atoms +! Role: orbital +! Version: 0 (Data from the Original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN S 3 - 1 33.8650000 0.0254938 - 2 5.0947900 0.1903730 - 3 1.1587900 0.8521610 +1 33.86500 0.0254938 +2 5.094790 0.190373 +3 1.158790 0.852161 S 1 - 1 0.3258400 1.0000000 +1 0.325840 1.000000 S 1 - 1 0.1027410 1.0000000 +1 0.102741 1.000000 S 1 - 1 0.0360000 1.0000000 +1 0.0360000 1.0000000 P 1 - 1 0.7500000 1.0000000 +1 0.750 1.000000 LITHIUM S 6 - 1 900.4600000 0.00228704 - 2 134.4330000 0.0176350 - 3 30.4365000 0.0873434 - 4 8.6263900 0.2809770 - 5 2.4833200 0.6587410 - 6 0.3031790 0.1187120 +1 900.4600 0.00228704 +2 134.4330 0.0176350 +3 30.43650 0.0873434 +4 8.626390 0.2809770 +5 2.483320 0.6587410 +6 0.303179 0.118712 S 3 - 1 4.8689000 0.0933293 - 2 0.8569240 0.9430450 - 3 0.2432270 -0.0027983 +1 4.868900 0.0933293 +2 0.856924 0.9430450 +3 0.243227 -0.00279827 +S 1 +1 0.0635070 1.000000 +S 1 +1 0.0243683 1.000000 +S 1 +1 0.0074000 1.0000000 P 3 - 1 4.8689000 0.0327661 - 2 0.8569240 0.1597920 - 3 0.2432270 0.8856670 -S 1 - 1 0.0635070 1.0000000 +1 4.868900 0.0327661 +2 0.856924 0.1597920 +3 0.243227 0.8856670 P 1 - 1 0.0635070 1.0000000 -S 1 - 1 0.0243683 1.0000000 +1 0.0635070 1.000000 P 1 - 1 0.0243683 1.0000000 -S 1 - 1 0.0074000 1.0000000 +1 0.0243683 1.000000 P 1 - 1 0.0074000 1.0000000 +1 0.0074000 1.0000000 D 1 - 1 0.2000000 1.0000000 +1 0.200 1.000000 BERYLLIUM S 6 - 1 1682.8000000 0.00228574 - 2 251.7150000 0.0175938 - 3 57.4116000 0.0863315 - 4 16.5171000 0.2818350 - 5 4.8536400 0.6405940 - 6 0.6268630 0.1444670 +1 1682.800 0.00228574 +2 251.7150 0.0175938 +3 57.41160 0.0863315 +4 16.51710 0.2818350 +5 4.853640 0.6405940 +6 0.626863 0.1444670 S 3 - 1 8.3093800 0.1086210 - 2 1.7407500 0.9273010 - 3 0.4858160 -0.0029717 +1 8.309380 0.108621 +2 1.740750 0.927301 +3 0.485816 -0.00297169 +S 1 +1 0.163613 1.000000 +S 1 +1 0.0567285 1.000000 +S 1 +1 0.0207000 1.0000000 P 3 - 1 8.3093800 0.0361344 - 2 1.7407500 0.2169580 - 3 0.4858160 0.8418390 -S 1 - 1 0.1636130 1.0000000 +1 8.309380 0.0361344 +2 1.740750 0.216958 +3 0.485816 0.841839 P 1 - 1 0.1636130 1.0000000 -S 1 - 1 0.0567285 1.0000000 +1 0.163613 1.000000 P 1 - 1 0.0567285 1.0000000 -S 1 - 1 0.0207000 1.0000000 +1 0.0567285 1.000000 P 1 - 1 0.0207000 1.0000000 +1 0.0207000 1.0000000 D 1 - 1 0.2550000 1.0000000 +1 0.255 1.000000 BORON S 6 - 1 2858.8900000 0.00215375 - 2 428.1400000 0.0165823 - 3 97.5282000 0.0821870 - 4 27.9693000 0.2766180 - 5 8.2157700 0.6293160 - 6 1.1127800 0.1737700 +1 2858.890 0.00215375 +2 428.1400 0.0165823 +3 97.52820 0.0821870 +4 27.96930 0.2766180 +5 8.215770 0.6293160 +6 1.112780 0.1737700 S 3 - 1 13.2415000 0.1174430 - 2 3.0016600 0.9180020 - 3 0.9128560 -0.0026510 +1 13.24150 0.117443 +2 3.001660 0.918002 +3 0.912856 -0.00265105 +S 1 +1 0.315454 1.000000 +S 1 +1 0.0988563 1.000000 +S 1 +1 0.0315000 1.0000000 P 3 - 1 13.2415000 0.0418100 - 2 3.0016600 0.2365750 - 3 0.9128560 0.8162140 -S 1 - 1 0.3154540 1.0000000 +1 13.24150 0.0418100 +2 3.001660 0.236575 +3 0.912856 0.816214 P 1 - 1 0.3154540 1.0000000 -S 1 - 1 0.0988563 1.0000000 +1 0.315454 1.000000 P 1 - 1 0.0988563 1.0000000 -S 1 - 1 0.0315000 1.0000000 +1 0.0988563 1.000000 P 1 - 1 0.0315000 1.0000000 +1 0.0315000 1.0000000 D 1 - 1 0.4010000 1.0000000 +1 0.401 1.000000 CARBON S 6 - 1 4563.2400000 0.00196665 - 2 682.0240000 0.0152306 - 3 154.9730000 0.0761269 - 4 44.4553000 0.2608010 - 5 13.0290000 0.6164620 - 6 1.8277300 0.2210060 +1 4563.240 0.00196665 +2 682.0240 0.0152306 +3 154.9730 0.0761269 +4 44.45530 0.2608010 +5 13.02900 0.6164620 +6 1.827730 0.2210060 S 3 - 1 20.9642000 0.1146600 - 2 4.8033100 0.9199990 - 3 1.4593300 -0.0030307 +1 20.96420 0.114660 +2 4.803310 0.919999 +3 1.459330 -0.00303068 +S 1 +1 0.4834560 1.000000 +S 1 +1 0.1455850 1.000000 +S 1 +1 0.0438000 1.0000000 P 3 - 1 20.9642000 0.0402487 - 2 4.8033100 0.2375940 - 3 1.4593300 0.8158540 -S 1 - 1 0.4834560 1.0000000 +1 20.96420 0.0402487 +2 4.803310 0.237594 +3 1.459330 0.815854 P 1 - 1 0.4834560 1.0000000 -S 1 - 1 0.1455850 1.0000000 +1 0.4834560 1.000000 P 1 - 1 0.1455850 1.0000000 -S 1 - 1 0.0438000 1.0000000 +1 0.1455850 1.000000 P 1 - 1 0.0438000 1.0000000 +1 0.0438000 1.0000000 D 1 - 1 0.6260000 1.0000000 +1 0.626 1.000000 NITROGEN S 6 - 1 6293.4800000 0.00196979 - 2 949.0440000 0.0149613 - 3 218.7760000 0.0735006 - 4 63.6916000 0.2489370 - 5 18.8282000 0.6024600 - 6 2.7202300 0.2562020 +1 6293.480 0.00196979 +2 949.0440 0.0149613 +3 218.7760 0.0735006 +4 63.69160 0.2489370 +5 18.82820 0.6024600 +6 2.720230 0.2562020 S 3 - 1 30.6331000 0.1119060 - 2 7.0261400 0.9216660 - 3 2.1120500 -0.0025692 +1 30.63310 0.111906 +2 7.026140 0.921666 +3 2.112050 -0.00256919 +S 1 +1 0.684009 1.000000 +S 1 +1 0.200878 1.000000 +S 1 +1 0.0639000 1.0000000 P 3 - 1 30.6331000 0.0383119 - 2 7.0261400 0.2374030 - 3 2.1120500 0.8175920 -S 1 - 1 0.6840090 1.0000000 +1 30.63310 0.0383119 +2 7.026140 0.237403 +3 2.112050 0.817592 P 1 - 1 0.6840090 1.0000000 -S 1 - 1 0.2008780 1.0000000 +1 0.684009 1.000000 P 1 - 1 0.2008780 1.0000000 -S 1 - 1 0.0639000 1.0000000 +1 0.200878 1.000000 P 1 - 1 0.0639000 1.0000000 +1 0.0639000 1.0000000 D 1 - 1 0.9130000 1.0000000 +1 0.913 1.000000 OXYGEN S 6 - 1 8588.5000000 0.00189515 - 2 1297.2300000 0.0143859 - 3 299.2960000 0.0707320 - 4 87.3771000 0.2400010 - 5 25.6789000 0.5947970 - 6 3.7400400 0.2808020 +1 8588.500 0.00189515 +2 1297.230 0.0143859 +3 299.2960 0.0707320 +4 87.37710 0.2400010 +5 25.67890 0.5947970 +6 3.740040 0.2808020 S 3 - 1 42.1175000 0.1138890 - 2 9.6283700 0.9208110 - 3 2.8533200 -0.0032745 +1 42.11750 0.113889 +2 9.628370 0.920811 +3 2.853320 -0.00327447 +S 1 +1 0.905661 1.000000 +S 1 +1 0.255611 1.000000 +S 1 +1 0.0845000 1.0000000 P 3 - 1 42.1175000 0.0365114 - 2 9.6283700 0.2371530 - 3 2.8533200 0.8197020 -S 1 - 1 0.9056610 1.0000000 +1 42.11750 0.0365114 +2 9.628370 0.237153 +3 2.853320 0.819702 P 1 - 1 0.9056610 1.0000000 -S 1 - 1 0.2556110 1.0000000 +1 0.905661 1.000000 P 1 - 1 0.2556110 1.0000000 -S 1 - 1 0.0845000 1.0000000 +1 0.255611 1.000000 P 1 - 1 0.0845000 1.0000000 +1 0.0845000 1.0000000 D 1 - 1 1.2920000 1.0000000 +1 1.292 1.000000 FLUORINE S 6 - 1 11427.1000000 0.00180093 - 2 1722.3500000 0.0137419 - 3 395.7460000 0.0681334 - 4 115.1390000 0.2333250 - 5 33.6026000 0.5890860 - 6 4.9190100 0.2995050 +1 11427.10 0.00180093 +2 1722.350 0.0137419 +3 395.7460 0.0681334 +4 115.1390 0.2333250 +5 33.60260 0.5890860 +6 4.919010 0.2995050 S 3 - 1 55.4441000 0.1145360 - 2 12.6323000 0.9205120 - 3 3.7175600 -0.0033780 +1 55.44410 0.114536 +2 12.63230 0.920512 +3 3.717560 -0.00337804 +S 1 +1 1.165450 1.000000 +S 1 +1 0.321892 1.000000 +S 1 +1 0.1076000 1.0000000 P 3 - 1 55.4441000 0.0354609 - 2 12.6323000 0.2374510 - 3 3.7175600 0.8204580 -S 1 - 1 1.1654500 1.0000000 +1 55.44410 0.0354609 +2 12.63230 0.237451 +3 3.717560 0.820458 P 1 - 1 1.1654500 1.0000000 -S 1 - 1 0.3218920 1.0000000 +1 1.165450 1.000000 P 1 - 1 0.3218920 1.0000000 -S 1 - 1 0.1076000 1.0000000 +1 0.321892 1.000000 P 1 - 1 0.1076000 1.0000000 +1 0.1076000 1.0000000 D 1 - 1 1.7500000 1.0000000 +1 1.750 1.000000 NEON S 6 - 1 13995.7000000 0.00183276 - 2 2117.1000000 0.0138827 - 3 490.4250000 0.0680687 - 4 143.8330000 0.2313280 - 5 41.9265000 0.5858900 - 6 6.1568400 0.3058830 +1 13995.70 0.00183276 +2 2117.100 0.0138827 +3 490.4250 0.0680687 +4 143.8330 0.2313280 +5 41.92650 0.5858900 +6 6.156840 0.3058830 S 3 - 1 69.1211000 0.1191490 - 2 15.8350000 0.9173750 - 3 4.6732600 -0.0040584 +1 69.12110 0.1191490 +2 15.83500 0.9173750 +3 4.673260 -0.00405839 +S 1 +1 1.457560 1.000000 +S 1 +1 0.397057 1.000000 +S 1 +1 0.1300000 1.0000000 P 3 - 1 69.1211000 0.0356574 - 2 15.8350000 0.2394770 - 3 4.6732600 0.8184610 -S 1 - 1 1.4575600 1.0000000 +1 69.12110 0.0356574 +2 15.83500 0.2394770 +3 4.673260 0.8184610 P 1 - 1 1.4575600 1.0000000 -S 1 - 1 0.3970570 1.0000000 +1 1.457560 1.000000 P 1 - 1 0.3970570 1.0000000 -S 1 - 1 0.1300000 1.0000000 +1 0.397057 1.000000 P 1 - 1 0.1300000 1.0000000 +1 0.1300000 1.0000000 D 1 - 1 2.3040000 1.0000000 +1 2.304 1.000000 SODIUM S 6 - 1 36166.4000000 0.0010320 - 2 5372.5800000 0.0080710 - 3 1213.2100000 0.0421290 - 4 339.6230000 0.1697890 - 5 109.5530000 0.5146210 - 6 38.7773000 0.3798170 +1 36166.4 0.001032 +2 5372.58 0.008071 +3 1213.21 0.042129 +4 339.623 0.169789 +5 109.553 0.514621 +6 38.7773 0.379817 S 3 - 1 38.7773000 0.3747620 - 2 14.5759000 0.5757690 - 3 5.2699300 0.1129330 +1 38.7773 0.374762 +2 14.5759 0.575769 +3 5.26993 0.112933 S 1 - 1 1.8277700 1.0000000 +1 1.82777 1.000000 S 1 - 1 0.6199480 1.0000000 +1 0.619948 1.000000 S 1 - 1 0.0572400 1.0000000 +1 0.057240 1.000000 S 1 - 1 0.0240480 1.0000000 +1 0.024048 1.000000 +S 1 +1 0.0076000 1.0000000 P 4 - 1 144.6450000 0.0114850 - 2 33.9074000 0.0823830 - 3 10.6285000 0.3196580 - 4 3.8238900 0.7012950 +1 144.645 0.011485 +2 33.9074 0.082383 +3 10.6285 0.319658 +4 3.82389 0.701295 P 2 - 1 1.4442900 0.6385060 - 2 0.5526210 0.4253650 +1 1.44429 0.638506 +2 0.552621 0.425365 P 1 - 1 0.1887200 1.0000000 +1 0.188720 1.000000 P 1 - 1 0.0465010 1.0000000 +1 0.046501 1.000000 P 1 - 1 0.0162850 1.0000000 -S 1 - 1 0.0076000 1.0000000 +1 0.016285 1.000000 P 1 - 1 0.0076000 1.0000000 +1 0.0076000 1.0000000 D 1 - 1 0.1750000 1.0000000 +1 0.1750000 1.0000000 MAGNESIUM S 6 - 1 43866.5000000 0.0009180 - 2 6605.3700000 0.0070470 - 3 1513.2600000 0.0359410 - 4 432.3170000 0.1414610 - 5 142.1490000 0.4267640 - 6 51.3983000 0.4979750 +1 43866.5 0.000918 +2 6605.37 0.007047 +3 1513.26 0.035941 +4 432.317 0.141461 +5 142.149 0.426764 +6 51.3983 0.497975 S 3 - 1 51.3983000 0.2513550 - 2 19.9196000 0.6186710 - 3 8.0247400 0.1884170 +1 51.3983 0.251355 +2 19.9196 0.618671 +3 8.02474 0.188417 S 1 - 1 2.5081700 1.0000000 +1 2.50817 1.000000 S 1 - 1 0.8715310 1.0000000 +1 0.871531 1.000000 S 1 - 1 0.1081880 1.0000000 +1 0.108188 1.000000 S 1 - 1 0.0401300 1.0000000 +1 0.040130 1.000000 +S 1 +1 0.0146000 1.0000000 P 4 - 1 193.8540000 0.0101880 - 2 45.4420000 0.0753600 - 3 14.1864000 0.3074190 - 4 5.0575100 0.7175750 +1 193.854 0.010188 +2 45.4420 0.075360 +3 14.1864 0.307419 +4 5.05751 0.717575 P 2 - 1 1.8886100 0.6673390 - 2 0.7226520 0.3946490 +1 1.888610 0.667339 +2 0.722652 0.394649 P 1 - 1 0.2364170 1.0000000 +1 0.236417 1.000000 P 1 - 1 0.0933580 1.0000000 +1 0.093358 1.000000 P 1 - 1 0.0348090 1.0000000 -S 1 - 1 0.0146000 1.0000000 +1 0.034809 1.000000 P 1 - 1 0.0146000 1.0000000 +1 0.0146000 1.0000000 D 1 - 1 0.1750000 1.0000000 +1 0.1750000 1.0000000 ALUMINUM S 6 - 1 54866.4890000 0.0008390 - 2 8211.7665000 0.0065270 - 3 1866.1761000 0.0336660 - 4 531.1293400 0.1329020 - 5 175.1179700 0.4012660 - 6 64.0055000 0.5313380 +1 54866.489 0.000839 +2 8211.7665 0.006527 +3 1866.1761 0.033666 +4 531.12934 0.132902 +5 175.11797 0.401266 +6 64.005500 0.531338 S 3 - 1 64.0055000 0.2023050 - 2 25.2925070 0.6247900 - 3 10.5349100 0.2274390 +1 64.005500 0.202305 +2 25.292507 0.624790 +3 10.534910 0.227439 S 1 - 1 3.2067110 1.0000000 +1 3.2067110 1.000000 S 1 - 1 1.1525550 1.0000000 +1 1.152555 1.000000 S 1 - 1 0.1766780 1.0000000 +1 0.1766780 1.000000 S 1 - 1 0.0652370 1.0000000 +1 0.0652370 1.000000 +S 1 +1 0.0318000 1.0000000 P 4 - 1 259.2836200 0.0094480 - 2 61.0768700 0.0709740 - 3 19.3032370 0.2956360 - 4 7.0108820 0.7282190 +1 259.28362 0.009448 +2 61.076870 0.070974 +3 19.303237 0.295636 +4 7.0108820 0.728219 P 2 - 1 2.6738650 0.6444670 - 2 1.0365960 0.4174130 +1 2.6738650 0.644467 +2 1.0365960 0.417413 P 1 - 1 0.3168190 1.0000000 +1 0.3168190 1.000000 P 1 - 1 0.1142570 1.0000000 +1 0.1142570 1.000000 P 1 - 1 0.0413970 1.0000000 -S 1 - 1 0.0318000 1.0000000 +1 0.041397 1.000000 P 1 - 1 0.0318000 1.0000000 +1 0.0318000 1.0000000 D 1 - 1 0.3250000 1.0000000 +1 0.3250000 1.0000000 SILICON S 6 - 1 69379.2300000 0.0007570 - 2 10354.9400000 0.0059320 - 3 2333.8796000 0.0310880 - 4 657.1429500 0.1249670 - 5 214.3011300 0.3868970 - 6 77.6291680 0.5548880 +1 69379.230 0.000757 +2 10354.940 0.005932 +3 2333.8796 0.031088 +4 657.14295 0.124967 +5 214.30113 0.386897 +6 77.629168 0.554888 S 3 - 1 77.6291680 0.1778810 - 2 30.6308070 0.6277650 - 3 12.8012950 0.2476230 +1 77.629168 0.177881 +2 30.630807 0.627765 +3 12.801295 0.247623 S 1 - 1 3.9268660 1.0000000 +1 3.9268660 1.000000 S 1 - 1 1.4523430 1.0000000 +1 1.4523430 1.000000 S 1 - 1 0.2562340 1.0000000 +1 0.256234 1.000000 S 1 - 1 0.0942790 1.0000000 +1 0.094279 1.000000 +S 1 +1 0.0331000 1.0000000 P 4 - 1 335.4831900 0.0088660 - 2 78.9003660 0.0682990 - 3 24.9881500 0.2909580 - 4 9.2197110 0.7321170 +1 335.48319 0.008866 +2 78.900366 0.068299 +3 24.988150 0.290958 +4 9.2197110 0.732117 P 2 - 1 3.6211400 0.6198790 - 2 1.4513100 0.4391480 +1 3.6211400 0.619879 +2 1.4513100 0.439148 P 1 - 1 0.5049770 1.0000000 +1 0.504977 1.000000 P 1 - 1 0.1863170 1.0000000 +1 0.186317 1.000000 P 1 - 1 0.0654320 1.0000000 -S 1 - 1 0.0331000 1.0000000 +1 0.065432 1.000000 P 1 - 1 0.0331000 1.0000000 +1 0.0331000 1.0000000 D 1 - 1 0.4500000 1.0000000 +1 0.4500000 1.0000000 PHOSPHORUS S 6 - 1 77492.4000000 0.0007810 - 2 11605.8000000 0.0060680 - 3 2645.9600000 0.0311600 - 4 754.9760000 0.1234310 - 5 248.7550000 0.3782090 - 6 91.1565000 0.5632620 +1 77492.4 0.000781 +2 11605.8 0.006068 +3 2645.96 0.031160 +4 754.976 0.123431 +5 248.755 0.378209 +6 91.1565 0.563262 S 3 - 1 91.1565000 0.1602550 - 2 36.2257000 0.6276470 - 3 15.2113000 0.2638490 +1 91.1565 0.160255 +2 36.2257 0.627647 +3 15.2113 0.263849 S 1 - 1 4.7941700 1.0000000 +1 4.79417 1.000000 S 1 - 1 1.8079300 1.0000000 +1 1.80793 1.000000 S 1 - 1 0.3568160 1.0000000 +1 0.356816 1.000000 S 1 - 1 0.1147830 1.0000000 +1 0.114783 1.000000 +S 1 +1 0.0348000 1.0000000 P 4 - 1 384.8430000 0.0092060 - 2 90.5521000 0.0698740 - 3 29.1339000 0.2924700 - 4 10.8862000 0.7281030 +1 384.843 0.009206 +2 90.5521 0.069874 +3 29.1339 0.292470 +4 10.8862 0.728103 P 2 - 1 4.3525900 0.6283490 - 2 1.7770600 0.4280440 +1 4.35259 0.628349 +2 1.77706 0.428044 P 1 - 1 0.6970050 1.0000000 +1 0.697005 1.000000 P 1 - 1 0.2535320 1.0000000 +1 0.253532 1.000000 P 1 - 1 0.0684930 1.0000000 -S 1 - 1 0.0348000 1.0000000 +1 0.068493 1.000000 P 1 - 1 0.0348000 1.0000000 +1 0.0348000 1.0000000 D 1 - 1 0.5500000 1.0000000 +1 0.5500000 1.0000000 SULFUR S 6 - 1 93413.4000000 0.0007430 - 2 13961.7000000 0.0057930 - 3 3169.9100000 0.0299540 - 4 902.4560000 0.1190280 - 5 297.1580000 0.3684320 - 6 108.7020000 0.5772990 +1 93413.4 0.000743 +2 13961.7 0.005793 +3 3169.91 0.029954 +4 902.456 0.119028 +5 297.158 0.368432 +6 108.702 0.577299 S 3 - 1 108.7020000 0.1431860 - 2 43.1553000 0.6244650 - 3 18.1079000 0.2833660 +1 108.702 0.143186 +2 43.1553 0.624465 +3 18.1079 0.283366 S 1 - 1 5.5600900 1.0000000 +1 5.56009 1.000000 S 1 - 1 2.1318300 1.0000000 +1 2.13183 1.000000 S 1 - 1 0.4204030 1.0000000 +1 0.420403 1.000000 S 1 - 1 0.1360450 1.0000000 +1 0.136045 1.000000 +S 1 +1 0.0405000 1.0000000 P 4 - 1 495.0400000 0.0083090 - 2 117.2210000 0.0640240 - 3 37.7749000 0.2776140 - 4 14.0584000 0.7450760 +1 495.040 0.008309 +2 117.221 0.064024 +3 37.7749 0.277614 +4 14.0584 0.745076 P 2 - 1 5.5657400 0.6137120 - 2 2.2629700 0.4438180 +1 5.56574 0.613712 +2 2.26297 0.443818 P 1 - 1 0.8079940 1.0000000 +1 0.807994 1.000000 P 1 - 1 0.2774600 1.0000000 +1 0.277460 1.000000 P 1 - 1 0.0771410 1.0000000 -S 1 - 1 0.0405000 1.0000000 +1 0.077141 1.000000 P 1 - 1 0.0405000 1.0000000 +1 0.0405000 1.0000000 D 1 - 1 0.6500000 1.0000000 +1 0.6500000 1.0000000 CHLORINE S 6 - 1 105819.0000000 0.0007380 - 2 15872.0000000 0.0057180 - 3 3619.6500000 0.0294950 - 4 1030.8000000 0.1172860 - 5 339.9080000 0.3629490 - 6 124.5380000 0.5841490 +1 105819.0 0.000738 +2 15872.00 0.005718 +3 3619.650 0.029495 +4 1030.800 0.117286 +5 339.9080 0.362949 +6 124.5380 0.584149 S 3 - 1 124.5380000 0.1341770 - 2 49.5135000 0.6242500 - 3 20.8056000 0.2917560 +1 124.5380 0.134177 +2 49.51350 0.624250 +3 20.80560 0.291756 S 1 - 1 6.5834600 1.0000000 +1 6.583460 1.000000 S 1 - 1 2.5646800 1.0000000 +1 2.564680 1.000000 S 1 - 1 0.5597630 1.0000000 +1 0.559763 1.000000 S 1 - 1 0.1832730 1.0000000 +1 0.183273 1.000000 +S 1 +1 0.0483000 1.0000000 P 5 - 1 589.7760000 0.0023910 - 2 139.8490000 0.0185040 - 3 45.1413000 0.0813770 - 4 16.8733000 0.2215520 - 5 6.7411000 0.7725690 +1 589.7760 0.002391 +2 139.8490 0.018504 +3 45.14130 0.081377 +4 16.87330 0.221552 +5 6.741100 0.772569 P 2 - 1 6.7411000 -1.5722440 - 2 2.7715200 0.9923890 +1 6.741100 -1.572244 +2 2.771520 0.992389 P 1 - 1 1.0238700 1.0000000 +1 1.023870 1.000000 P 1 - 1 0.3813680 1.0000000 +1 0.381368 1.000000 P 1 - 1 0.1094370 1.0000000 -S 1 - 1 0.0483000 1.0000000 +1 0.109437 1.000000 P 1 - 1 0.0483000 1.0000000 +1 0.0483000 1.0000000 D 1 - 1 0.7500000 1.0000000 +1 0.7500000 1.0000000 ARGON S 6 - 1 118022.3800000 0.0007470 - 2 17683.5410000 0.0057900 - 3 4027.7657000 0.0299190 - 4 1145.3977000 0.1192060 - 5 377.1637500 0.3690280 - 6 138.1596900 0.5764590 +1 118022.38 0.000747 +2 17683.541 0.005790 +3 4027.7657 0.029919 +4 1145.3977 0.119206 +5 377.16375 0.369028 +6 138.15969 0.576459 S 3 - 1 138.1596900 0.1439270 - 2 54.9891170 0.6229380 - 3 23.1706670 0.2839640 +1 138.15969 0.143927 +2 54.989117 0.622938 +3 23.170667 0.283964 S 1 - 1 7.3778600 1.0000000 +1 7.3778600 1.000000 S 1 - 1 2.9236880 1.0000000 +1 2.9236880 1.000000 S 1 - 1 0.6504050 1.0000000 +1 0.6504050 1.000000 S 1 - 1 0.2328250 1.0000000 +1 0.2328250 1.000000 +S 1 +1 0.0600000 1.0000000 P 5 - 1 663.0620100 0.0030820 - 2 157.0928100 0.0241650 - 3 50.2311000 0.1082230 - 4 18.6353450 0.2941920 - 5 7.4465370 0.6878620 +1 663.06201 0.003082 +2 157.09281 0.024165 +3 50.231100 0.108223 +4 18.635345 0.294192 +5 7.4465370 0.687862 P 2 - 1 7.4465370 -0.1214482 - 2 3.0956980 0.1632370 +1 7.4465370 -0.1214482 +2 3.0956980 0.1632370 P 1 - 1 1.1064630 1.0000000 +1 1.1064630 1.000000 P 1 - 1 0.4156010 1.0000000 +1 0.4156010 1.000000 P 1 - 1 0.1454490 1.0000000 -S 1 - 1 0.0600000 1.0000000 +1 0.1454490 1.000000 P 1 - 1 0.0600000 1.0000000 +1 0.0600000 1.0000000 D 1 - 1 0.8500000 1.0000000 +1 0.8500000 1.0000000 POTASSIUM S 6 - 1 182594.0000000 0.000227747 - 2 27369.0000000 0.00176640 - 3 6229.1700000 0.00919497 - 4 1764.5800000 0.03745510 - 5 577.0510000 0.12204500 - 6 210.2490000 0.29899000 +1 182594. 0.000227747 +2 27369.0 0.00176640 +3 6229.17 0.00919497 +4 1764.58 0.03745510 +5 577.051 0.12204500 +6 210.249 0.29899000 S 2 - 1 82.6178000 0.4051470 - 2 33.2332000 0.2925320 +1 82.6178 0.405147 +2 33.2332 0.292532 S 1 - 1 8.1064900 1.0000000 +1 8.10649 1.000000 S 1 - 1 3.3340300 1.0000000 +1 3.33403 1.000000 S 1 - 1 0.8455440 1.0000000 +1 0.845544 1.000000 S 1 - 1 0.3282160 1.0000000 +1 0.3282160 1.000000 S 1 - 1 0.0364035 1.0000000 +1 0.0364035 1.000000 S 1 - 1 0.0176463 1.0000000 +1 0.0176463 1.000000 +S 1 +1 0.0047000 1.0000000 P 3 - 1 891.0540000 0.00218429 - 2 211.0160000 0.0175891 - 3 67.6714000 0.0817775 +1 891.054 0.00218429 +2 211.016 0.0175891 +3 67.6714 0.0817775 P 3 - 1 25.2715000 0.2456560 - 2 10.1390000 0.4339840 - 3 4.2018600 0.3623770 +1 25.2715 0.245656 +2 10.1390 0.433984 +3 4.20186 0.362377 P 1 - 1 1.6250700 1.0000000 +1 1.62507 1.000000 P 1 - 1 0.6437700 1.0000000 +1 0.64377 1.000000 P 1 - 1 0.2461300 1.0000000 +1 0.24613 1.000000 P 1 - 1 0.0454400 1.0000000 +1 0.04544 1.000000 P 1 - 1 0.0161600 1.0000000 -S 1 - 1 0.0047000 1.0000000 +1 0.01616 1.000000 P 1 - 1 0.0047000 1.0000000 +1 0.0047000 1.0000000 D 3 - 1 13.3700000 0.0316016 - 2 3.4210000 0.1568790 - 3 1.0630000 0.3905820 +1 13.37 0.0316016 +2 3.421 0.156879 +3 1.063 0.390582 D 1 - 1 0.2290000 1.0000000 +1 0.229000 1.000000 CALCIUM S 6 - 1 202699.0000000 0.000222964 - 2 30382.5000000 0.00172932 - 3 6915.0800000 0.00900226 - 4 1959.0200000 0.0366699 - 5 640.9360000 0.1194100 - 6 233.9770000 0.2918250 +1 202699. 0.000222964 +2 30382.5 0.00172932 +3 6915.08 0.00900226 +4 1959.02 0.0366699 +5 640.936 0.119410 +6 233.977 0.291825 S 2 - 1 92.2892000 0.4044150 - 2 37.2545000 0.2963130 +1 92.2892 0.404415 +2 37.2545 0.296313 S 1 - 1 9.1319800 1.0000000 +1 9.13198 1.000000 S 1 - 1 3.8177900 1.0000000 +1 3.81779 1.000000 S 1 - 1 1.0493500 1.0000000 +1 1.04935 1.000000 S 1 - 1 0.4286600 1.0000000 +1 0.428660 1.000000 S 1 - 1 0.0628226 1.0000000 +1 0.0628226 1.000000 S 1 - 1 0.0260162 1.0000000 +1 0.0260162 1.000000 +S 1 +1 0.0071000 1.0000000 P 3 - 1 1019.7600000 0.00205986 - 2 241.5960000 0.01665010 - 3 77.6370000 0.07776460 +1 1019.76 0.00205986 +2 241.596 0.01665010 +3 77.6370 0.07776460 P 3 - 1 29.1154000 0.2418060 - 2 11.7626000 0.4325780 - 3 4.9228900 0.3673250 +1 29.1154 0.241806 +2 11.7626 0.432578 +3 4.92289 0.367325 P 1 - 1 1.9064500 1.0000000 +1 1.90645 1.000000 P 1 - 1 0.7369000 1.0000000 +1 0.73690 1.000000 P 1 - 1 0.2764200 1.0000000 +1 0.27642 1.000000 P 1 - 1 0.0602700 1.0000000 +1 0.06027 1.000000 P 1 - 1 0.0179100 1.0000000 -S 1 - 1 0.0071000 1.0000000 +1 0.01791 1.000000 P 1 - 1 0.0071000 1.0000000 +1 0.0071000 1.0000000 D 3 - 1 15.0800000 0.0368947 - 2 3.9260000 0.1778200 - 3 1.2330000 0.4255130 +1 15.08 0.0368947 +2 3.926 0.1778200 +3 1.233 0.4255130 D 1 - 1 0.2600000 1.0000000 - - +1 0.260000 1.000000 +$END \ No newline at end of file diff --git a/data/basis/6-311+g_star b/data/basis/6-311+g_star index 14ec3a44..8e3089b1 100644 --- a/data/basis/6-311+g_star +++ b/data/basis/6-311+g_star @@ -1,3 +1,18 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-311+G* +! Description: VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO with +! diffuse+polarization on heavy atoms +! Role: orbital +! Version: 0 (Data from the Original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN S 3 1 33.86500 0.0254938 @@ -20,684 +35,683 @@ S 1 LITHIUM S 6 - 1 900.4600000 0.00228704 - 2 134.4330000 0.0176350 - 3 30.4365000 0.0873434 - 4 8.6263900 0.2809770 - 5 2.4833200 0.6587410 - 6 0.3031790 0.1187120 +1 900.4600 0.00228704 +2 134.4330 0.0176350 +3 30.43650 0.0873434 +4 8.626390 0.2809770 +5 2.483320 0.6587410 +6 0.303179 0.118712 S 3 - 1 4.8689000 0.0933293 - 2 0.8569240 0.9430450 - 3 0.2432270 -0.0027983 +1 4.868900 0.0933293 +2 0.856924 0.9430450 +3 0.243227 -0.00279827 +S 1 +1 0.0635070 1.000000 +S 1 +1 0.0243683 1.000000 +S 1 +1 0.0074000 1.0000000 P 3 - 1 4.8689000 0.0327661 - 2 0.8569240 0.1597920 - 3 0.2432270 0.8856670 -S 1 - 1 0.0635070 1.0000000 +1 4.868900 0.0327661 +2 0.856924 0.1597920 +3 0.243227 0.8856670 P 1 - 1 0.0635070 1.0000000 -S 1 - 1 0.0243683 1.0000000 +1 0.0635070 1.000000 P 1 - 1 0.0243683 1.0000000 -S 1 - 1 0.0074000 1.0000000 +1 0.0243683 1.000000 P 1 - 1 0.0074000 1.0000000 +1 0.0074000 1.0000000 D 1 - 1 0.2000000 1.0000000 +1 0.200 1.000000 BERYLLIUM S 6 - 1 1682.8000000 0.00228574 - 2 251.7150000 0.0175938 - 3 57.4116000 0.0863315 - 4 16.5171000 0.2818350 - 5 4.8536400 0.6405940 - 6 0.6268630 0.1444670 +1 1682.800 0.00228574 +2 251.7150 0.0175938 +3 57.41160 0.0863315 +4 16.51710 0.2818350 +5 4.853640 0.6405940 +6 0.626863 0.1444670 S 3 - 1 8.3093800 0.1086210 - 2 1.7407500 0.9273010 - 3 0.4858160 -0.0029717 +1 8.309380 0.108621 +2 1.740750 0.927301 +3 0.485816 -0.00297169 +S 1 +1 0.163613 1.000000 +S 1 +1 0.0567285 1.000000 +S 1 +1 0.0207000 1.0000000 P 3 - 1 8.3093800 0.0361344 - 2 1.7407500 0.2169580 - 3 0.4858160 0.8418390 -S 1 - 1 0.1636130 1.0000000 +1 8.309380 0.0361344 +2 1.740750 0.216958 +3 0.485816 0.841839 P 1 - 1 0.1636130 1.0000000 -S 1 - 1 0.0567285 1.0000000 +1 0.163613 1.000000 P 1 - 1 0.0567285 1.0000000 -S 1 - 1 0.0207000 1.0000000 +1 0.0567285 1.000000 P 1 - 1 0.0207000 1.0000000 +1 0.0207000 1.0000000 D 1 - 1 0.2550000 1.0000000 +1 0.255 1.000000 BORON S 6 - 1 2858.8900000 0.00215375 - 2 428.1400000 0.0165823 - 3 97.5282000 0.0821870 - 4 27.9693000 0.2766180 - 5 8.2157700 0.6293160 - 6 1.1127800 0.1737700 +1 2858.890 0.00215375 +2 428.1400 0.0165823 +3 97.52820 0.0821870 +4 27.96930 0.2766180 +5 8.215770 0.6293160 +6 1.112780 0.1737700 S 3 - 1 13.2415000 0.1174430 - 2 3.0016600 0.9180020 - 3 0.9128560 -0.0026510 +1 13.24150 0.117443 +2 3.001660 0.918002 +3 0.912856 -0.00265105 +S 1 +1 0.315454 1.000000 +S 1 +1 0.0988563 1.000000 +S 1 +1 0.0315000 1.0000000 P 3 - 1 13.2415000 0.0418100 - 2 3.0016600 0.2365750 - 3 0.9128560 0.8162140 -S 1 - 1 0.3154540 1.0000000 +1 13.24150 0.0418100 +2 3.001660 0.236575 +3 0.912856 0.816214 P 1 - 1 0.3154540 1.0000000 -S 1 - 1 0.0988563 1.0000000 +1 0.315454 1.000000 P 1 - 1 0.0988563 1.0000000 -S 1 - 1 0.0315000 1.0000000 +1 0.0988563 1.000000 P 1 - 1 0.0315000 1.0000000 +1 0.0315000 1.0000000 D 1 - 1 0.4010000 1.0000000 +1 0.401 1.000000 CARBON S 6 - 1 4563.2400000 0.00196665 - 2 682.0240000 0.0152306 - 3 154.9730000 0.0761269 - 4 44.4553000 0.2608010 - 5 13.0290000 0.6164620 - 6 1.8277300 0.2210060 +1 4563.240 0.00196665 +2 682.0240 0.0152306 +3 154.9730 0.0761269 +4 44.45530 0.2608010 +5 13.02900 0.6164620 +6 1.827730 0.2210060 S 3 - 1 20.9642000 0.1146600 - 2 4.8033100 0.9199990 - 3 1.4593300 -0.0030307 +1 20.96420 0.114660 +2 4.803310 0.919999 +3 1.459330 -0.00303068 +S 1 +1 0.4834560 1.000000 +S 1 +1 0.1455850 1.000000 +S 1 +1 0.0438000 1.0000000 P 3 - 1 20.9642000 0.0402487 - 2 4.8033100 0.2375940 - 3 1.4593300 0.8158540 -S 1 - 1 0.4834560 1.0000000 +1 20.96420 0.0402487 +2 4.803310 0.237594 +3 1.459330 0.815854 P 1 - 1 0.4834560 1.0000000 -S 1 - 1 0.1455850 1.0000000 +1 0.4834560 1.000000 P 1 - 1 0.1455850 1.0000000 -S 1 - 1 0.0438000 1.0000000 +1 0.1455850 1.000000 P 1 - 1 0.0438000 1.0000000 +1 0.0438000 1.0000000 D 1 - 1 0.6260000 1.0000000 +1 0.626 1.000000 NITROGEN S 6 - 1 6293.4800000 0.00196979 - 2 949.0440000 0.0149613 - 3 218.7760000 0.0735006 - 4 63.6916000 0.2489370 - 5 18.8282000 0.6024600 - 6 2.7202300 0.2562020 +1 6293.480 0.00196979 +2 949.0440 0.0149613 +3 218.7760 0.0735006 +4 63.69160 0.2489370 +5 18.82820 0.6024600 +6 2.720230 0.2562020 S 3 - 1 30.6331000 0.1119060 - 2 7.0261400 0.9216660 - 3 2.1120500 -0.0025692 +1 30.63310 0.111906 +2 7.026140 0.921666 +3 2.112050 -0.00256919 +S 1 +1 0.684009 1.000000 +S 1 +1 0.200878 1.000000 +S 1 +1 0.0639000 1.0000000 P 3 - 1 30.6331000 0.0383119 - 2 7.0261400 0.2374030 - 3 2.1120500 0.8175920 -S 1 - 1 0.6840090 1.0000000 +1 30.63310 0.0383119 +2 7.026140 0.237403 +3 2.112050 0.817592 P 1 - 1 0.6840090 1.0000000 -S 1 - 1 0.2008780 1.0000000 +1 0.684009 1.000000 P 1 - 1 0.2008780 1.0000000 -S 1 - 1 0.0639000 1.0000000 +1 0.200878 1.000000 P 1 - 1 0.0639000 1.0000000 +1 0.0639000 1.0000000 D 1 - 1 0.9130000 1.0000000 +1 0.913 1.000000 OXYGEN S 6 - 1 8588.5000000 0.00189515 - 2 1297.2300000 0.0143859 - 3 299.2960000 0.0707320 - 4 87.3771000 0.2400010 - 5 25.6789000 0.5947970 - 6 3.7400400 0.2808020 +1 8588.500 0.00189515 +2 1297.230 0.0143859 +3 299.2960 0.0707320 +4 87.37710 0.2400010 +5 25.67890 0.5947970 +6 3.740040 0.2808020 S 3 - 1 42.1175000 0.1138890 - 2 9.6283700 0.9208110 - 3 2.8533200 -0.0032745 +1 42.11750 0.113889 +2 9.628370 0.920811 +3 2.853320 -0.00327447 +S 1 +1 0.905661 1.000000 +S 1 +1 0.255611 1.000000 +S 1 +1 0.0845000 1.0000000 P 3 - 1 42.1175000 0.0365114 - 2 9.6283700 0.2371530 - 3 2.8533200 0.8197020 -S 1 - 1 0.9056610 1.0000000 +1 42.11750 0.0365114 +2 9.628370 0.237153 +3 2.853320 0.819702 P 1 - 1 0.9056610 1.0000000 -S 1 - 1 0.2556110 1.0000000 +1 0.905661 1.000000 P 1 - 1 0.2556110 1.0000000 -S 1 - 1 0.0845000 1.0000000 +1 0.255611 1.000000 P 1 - 1 0.0845000 1.0000000 +1 0.0845000 1.0000000 D 1 - 1 1.2920000 1.0000000 +1 1.292 1.000000 FLUORINE S 6 - 1 11427.1000000 0.00180093 - 2 1722.3500000 0.0137419 - 3 395.7460000 0.0681334 - 4 115.1390000 0.2333250 - 5 33.6026000 0.5890860 - 6 4.9190100 0.2995050 +1 11427.10 0.00180093 +2 1722.350 0.0137419 +3 395.7460 0.0681334 +4 115.1390 0.2333250 +5 33.60260 0.5890860 +6 4.919010 0.2995050 S 3 - 1 55.4441000 0.1145360 - 2 12.6323000 0.9205120 - 3 3.7175600 -0.0033780 +1 55.44410 0.114536 +2 12.63230 0.920512 +3 3.717560 -0.00337804 +S 1 +1 1.165450 1.000000 +S 1 +1 0.321892 1.000000 +S 1 +1 0.1076000 1.0000000 P 3 - 1 55.4441000 0.0354609 - 2 12.6323000 0.2374510 - 3 3.7175600 0.8204580 -S 1 - 1 1.1654500 1.0000000 +1 55.44410 0.0354609 +2 12.63230 0.237451 +3 3.717560 0.820458 P 1 - 1 1.1654500 1.0000000 -S 1 - 1 0.3218920 1.0000000 +1 1.165450 1.000000 P 1 - 1 0.3218920 1.0000000 -S 1 - 1 0.1076000 1.0000000 +1 0.321892 1.000000 P 1 - 1 0.1076000 1.0000000 +1 0.1076000 1.0000000 D 1 - 1 1.7500000 1.0000000 +1 1.750 1.000000 NEON S 6 - 1 13995.7000000 0.00183276 - 2 2117.1000000 0.0138827 - 3 490.4250000 0.0680687 - 4 143.8330000 0.2313280 - 5 41.9265000 0.5858900 - 6 6.1568400 0.3058830 +1 13995.70 0.00183276 +2 2117.100 0.0138827 +3 490.4250 0.0680687 +4 143.8330 0.2313280 +5 41.92650 0.5858900 +6 6.156840 0.3058830 S 3 - 1 69.1211000 0.1191490 - 2 15.8350000 0.9173750 - 3 4.6732600 -0.0040584 +1 69.12110 0.1191490 +2 15.83500 0.9173750 +3 4.673260 -0.00405839 +S 1 +1 1.457560 1.000000 +S 1 +1 0.397057 1.000000 +S 1 +1 0.1300000 1.0000000 P 3 - 1 69.1211000 0.0356574 - 2 15.8350000 0.2394770 - 3 4.6732600 0.8184610 -S 1 - 1 1.4575600 1.0000000 +1 69.12110 0.0356574 +2 15.83500 0.2394770 +3 4.673260 0.8184610 P 1 - 1 1.4575600 1.0000000 -S 1 - 1 0.3970570 1.0000000 +1 1.457560 1.000000 P 1 - 1 0.3970570 1.0000000 -S 1 - 1 0.1300000 1.0000000 +1 0.397057 1.000000 P 1 - 1 0.1300000 1.0000000 +1 0.1300000 1.0000000 D 1 - 1 2.3040000 1.0000000 +1 2.304 1.000000 SODIUM S 6 - 1 36166.4000000 0.0010320 - 2 5372.5800000 0.0080710 - 3 1213.2100000 0.0421290 - 4 339.6230000 0.1697890 - 5 109.5530000 0.5146210 - 6 38.7773000 0.3798170 +1 36166.4 0.001032 +2 5372.58 0.008071 +3 1213.21 0.042129 +4 339.623 0.169789 +5 109.553 0.514621 +6 38.7773 0.379817 S 3 - 1 38.7773000 0.3747620 - 2 14.5759000 0.5757690 - 3 5.2699300 0.1129330 +1 38.7773 0.374762 +2 14.5759 0.575769 +3 5.26993 0.112933 S 1 - 1 1.8277700 1.0000000 +1 1.82777 1.000000 S 1 - 1 0.6199480 1.0000000 +1 0.619948 1.000000 S 1 - 1 0.0572400 1.0000000 +1 0.057240 1.000000 S 1 - 1 0.0240480 1.0000000 +1 0.024048 1.000000 +S 1 +1 0.0076000 1.0000000 P 4 - 1 144.6450000 0.0114850 - 2 33.9074000 0.0823830 - 3 10.6285000 0.3196580 - 4 3.8238900 0.7012950 +1 144.645 0.011485 +2 33.9074 0.082383 +3 10.6285 0.319658 +4 3.82389 0.701295 P 2 - 1 1.4442900 0.6385060 - 2 0.5526210 0.4253650 +1 1.44429 0.638506 +2 0.552621 0.425365 P 1 - 1 0.1887200 1.0000000 +1 0.188720 1.000000 P 1 - 1 0.0465010 1.0000000 +1 0.046501 1.000000 P 1 - 1 0.0162850 1.0000000 -S 1 - 1 0.0076000 1.0000000 +1 0.016285 1.000000 P 1 - 1 0.0076000 1.0000000 +1 0.0076000 1.0000000 D 1 - 1 0.1750000 1.0000000 +1 0.1750000 1.0000000 MAGNESIUM S 6 - 1 43866.5000000 0.0009180 - 2 6605.3700000 0.0070470 - 3 1513.2600000 0.0359410 - 4 432.3170000 0.1414610 - 5 142.1490000 0.4267640 - 6 51.3983000 0.4979750 +1 43866.5 0.000918 +2 6605.37 0.007047 +3 1513.26 0.035941 +4 432.317 0.141461 +5 142.149 0.426764 +6 51.3983 0.497975 S 3 - 1 51.3983000 0.2513550 - 2 19.9196000 0.6186710 - 3 8.0247400 0.1884170 +1 51.3983 0.251355 +2 19.9196 0.618671 +3 8.02474 0.188417 S 1 - 1 2.5081700 1.0000000 +1 2.50817 1.000000 S 1 - 1 0.8715310 1.0000000 +1 0.871531 1.000000 S 1 - 1 0.1081880 1.0000000 +1 0.108188 1.000000 S 1 - 1 0.0401300 1.0000000 +1 0.040130 1.000000 +S 1 +1 0.0146000 1.0000000 P 4 - 1 193.8540000 0.0101880 - 2 45.4420000 0.0753600 - 3 14.1864000 0.3074190 - 4 5.0575100 0.7175750 +1 193.854 0.010188 +2 45.4420 0.075360 +3 14.1864 0.307419 +4 5.05751 0.717575 P 2 - 1 1.8886100 0.6673390 - 2 0.7226520 0.3946490 +1 1.888610 0.667339 +2 0.722652 0.394649 P 1 - 1 0.2364170 1.0000000 +1 0.236417 1.000000 P 1 - 1 0.0933580 1.0000000 +1 0.093358 1.000000 P 1 - 1 0.0348090 1.0000000 -S 1 - 1 0.0146000 1.0000000 +1 0.034809 1.000000 P 1 - 1 0.0146000 1.0000000 +1 0.0146000 1.0000000 D 1 - 1 0.1750000 1.0000000 +1 0.1750000 1.0000000 ALUMINUM S 6 - 1 54866.4890000 0.0008390 - 2 8211.7665000 0.0065270 - 3 1866.1761000 0.0336660 - 4 531.1293400 0.1329020 - 5 175.1179700 0.4012660 - 6 64.0055000 0.5313380 +1 54866.489 0.000839 +2 8211.7665 0.006527 +3 1866.1761 0.033666 +4 531.12934 0.132902 +5 175.11797 0.401266 +6 64.005500 0.531338 S 3 - 1 64.0055000 0.2023050 - 2 25.2925070 0.6247900 - 3 10.5349100 0.2274390 +1 64.005500 0.202305 +2 25.292507 0.624790 +3 10.534910 0.227439 S 1 - 1 3.2067110 1.0000000 +1 3.2067110 1.000000 S 1 - 1 1.1525550 1.0000000 +1 1.152555 1.000000 S 1 - 1 0.1766780 1.0000000 +1 0.1766780 1.000000 S 1 - 1 0.0652370 1.0000000 +1 0.0652370 1.000000 +S 1 +1 0.0318000 1.0000000 P 4 - 1 259.2836200 0.0094480 - 2 61.0768700 0.0709740 - 3 19.3032370 0.2956360 - 4 7.0108820 0.7282190 +1 259.28362 0.009448 +2 61.076870 0.070974 +3 19.303237 0.295636 +4 7.0108820 0.728219 P 2 - 1 2.6738650 0.6444670 - 2 1.0365960 0.4174130 +1 2.6738650 0.644467 +2 1.0365960 0.417413 P 1 - 1 0.3168190 1.0000000 +1 0.3168190 1.000000 P 1 - 1 0.1142570 1.0000000 +1 0.1142570 1.000000 P 1 - 1 0.0413970 1.0000000 -S 1 - 1 0.0318000 1.0000000 +1 0.041397 1.000000 P 1 - 1 0.0318000 1.0000000 +1 0.0318000 1.0000000 D 1 - 1 0.3250000 1.0000000 +1 0.3250000 1.0000000 SILICON S 6 - 1 69379.2300000 0.0007570 - 2 10354.9400000 0.0059320 - 3 2333.8796000 0.0310880 - 4 657.1429500 0.1249670 - 5 214.3011300 0.3868970 - 6 77.6291680 0.5548880 +1 69379.230 0.000757 +2 10354.940 0.005932 +3 2333.8796 0.031088 +4 657.14295 0.124967 +5 214.30113 0.386897 +6 77.629168 0.554888 S 3 - 1 77.6291680 0.1778810 - 2 30.6308070 0.6277650 - 3 12.8012950 0.2476230 +1 77.629168 0.177881 +2 30.630807 0.627765 +3 12.801295 0.247623 S 1 - 1 3.9268660 1.0000000 +1 3.9268660 1.000000 S 1 - 1 1.4523430 1.0000000 +1 1.4523430 1.000000 S 1 - 1 0.2562340 1.0000000 +1 0.256234 1.000000 S 1 - 1 0.0942790 1.0000000 +1 0.094279 1.000000 +S 1 +1 0.0331000 1.0000000 P 4 - 1 335.4831900 0.0088660 - 2 78.9003660 0.0682990 - 3 24.9881500 0.2909580 - 4 9.2197110 0.7321170 +1 335.48319 0.008866 +2 78.900366 0.068299 +3 24.988150 0.290958 +4 9.2197110 0.732117 P 2 - 1 3.6211400 0.6198790 - 2 1.4513100 0.4391480 +1 3.6211400 0.619879 +2 1.4513100 0.439148 P 1 - 1 0.5049770 1.0000000 +1 0.504977 1.000000 P 1 - 1 0.1863170 1.0000000 +1 0.186317 1.000000 P 1 - 1 0.0654320 1.0000000 -S 1 - 1 0.0331000 1.0000000 +1 0.065432 1.000000 P 1 - 1 0.0331000 1.0000000 +1 0.0331000 1.0000000 D 1 - 1 0.4500000 1.0000000 +1 0.4500000 1.0000000 PHOSPHORUS S 6 - 1 77492.4000000 0.0007810 - 2 11605.8000000 0.0060680 - 3 2645.9600000 0.0311600 - 4 754.9760000 0.1234310 - 5 248.7550000 0.3782090 - 6 91.1565000 0.5632620 +1 77492.4 0.000781 +2 11605.8 0.006068 +3 2645.96 0.031160 +4 754.976 0.123431 +5 248.755 0.378209 +6 91.1565 0.563262 S 3 - 1 91.1565000 0.1602550 - 2 36.2257000 0.6276470 - 3 15.2113000 0.2638490 +1 91.1565 0.160255 +2 36.2257 0.627647 +3 15.2113 0.263849 S 1 - 1 4.7941700 1.0000000 +1 4.79417 1.000000 S 1 - 1 1.8079300 1.0000000 +1 1.80793 1.000000 S 1 - 1 0.3568160 1.0000000 +1 0.356816 1.000000 S 1 - 1 0.1147830 1.0000000 +1 0.114783 1.000000 +S 1 +1 0.0348000 1.0000000 P 4 - 1 384.8430000 0.0092060 - 2 90.5521000 0.0698740 - 3 29.1339000 0.2924700 - 4 10.8862000 0.7281030 +1 384.843 0.009206 +2 90.5521 0.069874 +3 29.1339 0.292470 +4 10.8862 0.728103 P 2 - 1 4.3525900 0.6283490 - 2 1.7770600 0.4280440 +1 4.35259 0.628349 +2 1.77706 0.428044 P 1 - 1 0.6970050 1.0000000 +1 0.697005 1.000000 P 1 - 1 0.2535320 1.0000000 +1 0.253532 1.000000 P 1 - 1 0.0684930 1.0000000 -S 1 - 1 0.0348000 1.0000000 +1 0.068493 1.000000 P 1 - 1 0.0348000 1.0000000 +1 0.0348000 1.0000000 D 1 - 1 0.5500000 1.0000000 +1 0.5500000 1.0000000 SULFUR S 6 - 1 93413.4000000 0.0007430 - 2 13961.7000000 0.0057930 - 3 3169.9100000 0.0299540 - 4 902.4560000 0.1190280 - 5 297.1580000 0.3684320 - 6 108.7020000 0.5772990 +1 93413.4 0.000743 +2 13961.7 0.005793 +3 3169.91 0.029954 +4 902.456 0.119028 +5 297.158 0.368432 +6 108.702 0.577299 S 3 - 1 108.7020000 0.1431860 - 2 43.1553000 0.6244650 - 3 18.1079000 0.2833660 +1 108.702 0.143186 +2 43.1553 0.624465 +3 18.1079 0.283366 S 1 - 1 5.5600900 1.0000000 +1 5.56009 1.000000 S 1 - 1 2.1318300 1.0000000 +1 2.13183 1.000000 S 1 - 1 0.4204030 1.0000000 +1 0.420403 1.000000 S 1 - 1 0.1360450 1.0000000 +1 0.136045 1.000000 +S 1 +1 0.0405000 1.0000000 P 4 - 1 495.0400000 0.0083090 - 2 117.2210000 0.0640240 - 3 37.7749000 0.2776140 - 4 14.0584000 0.7450760 +1 495.040 0.008309 +2 117.221 0.064024 +3 37.7749 0.277614 +4 14.0584 0.745076 P 2 - 1 5.5657400 0.6137120 - 2 2.2629700 0.4438180 +1 5.56574 0.613712 +2 2.26297 0.443818 P 1 - 1 0.8079940 1.0000000 +1 0.807994 1.000000 P 1 - 1 0.2774600 1.0000000 +1 0.277460 1.000000 P 1 - 1 0.0771410 1.0000000 -S 1 - 1 0.0405000 1.0000000 +1 0.077141 1.000000 P 1 - 1 0.0405000 1.0000000 +1 0.0405000 1.0000000 D 1 - 1 0.6500000 1.0000000 +1 0.6500000 1.0000000 CHLORINE S 6 - 1 105819.0000000 0.0007380 - 2 15872.0000000 0.0057180 - 3 3619.6500000 0.0294950 - 4 1030.8000000 0.1172860 - 5 339.9080000 0.3629490 - 6 124.5380000 0.5841490 +1 105819.0 0.000738 +2 15872.00 0.005718 +3 3619.650 0.029495 +4 1030.800 0.117286 +5 339.9080 0.362949 +6 124.5380 0.584149 S 3 - 1 124.5380000 0.1341770 - 2 49.5135000 0.6242500 - 3 20.8056000 0.2917560 +1 124.5380 0.134177 +2 49.51350 0.624250 +3 20.80560 0.291756 S 1 - 1 6.5834600 1.0000000 +1 6.583460 1.000000 S 1 - 1 2.5646800 1.0000000 +1 2.564680 1.000000 S 1 - 1 0.5597630 1.0000000 +1 0.559763 1.000000 S 1 - 1 0.1832730 1.0000000 +1 0.183273 1.000000 +S 1 +1 0.0483000 1.0000000 P 5 - 1 589.7760000 0.0023910 - 2 139.8490000 0.0185040 - 3 45.1413000 0.0813770 - 4 16.8733000 0.2215520 - 5 6.7411000 0.7725690 +1 589.7760 0.002391 +2 139.8490 0.018504 +3 45.14130 0.081377 +4 16.87330 0.221552 +5 6.741100 0.772569 P 2 - 1 6.7411000 -1.5722440 - 2 2.7715200 0.9923890 +1 6.741100 -1.572244 +2 2.771520 0.992389 P 1 - 1 1.0238700 1.0000000 +1 1.023870 1.000000 P 1 - 1 0.3813680 1.0000000 +1 0.381368 1.000000 P 1 - 1 0.1094370 1.0000000 -S 1 - 1 0.0483000 1.0000000 +1 0.109437 1.000000 P 1 - 1 0.0483000 1.0000000 +1 0.0483000 1.0000000 D 1 - 1 0.7500000 1.0000000 +1 0.7500000 1.0000000 ARGON S 6 - 1 118022.3800000 0.0007470 - 2 17683.5410000 0.0057900 - 3 4027.7657000 0.0299190 - 4 1145.3977000 0.1192060 - 5 377.1637500 0.3690280 - 6 138.1596900 0.5764590 +1 118022.38 0.000747 +2 17683.541 0.005790 +3 4027.7657 0.029919 +4 1145.3977 0.119206 +5 377.16375 0.369028 +6 138.15969 0.576459 S 3 - 1 138.1596900 0.1439270 - 2 54.9891170 0.6229380 - 3 23.1706670 0.2839640 +1 138.15969 0.143927 +2 54.989117 0.622938 +3 23.170667 0.283964 S 1 - 1 7.3778600 1.0000000 +1 7.3778600 1.000000 S 1 - 1 2.9236880 1.0000000 +1 2.9236880 1.000000 S 1 - 1 0.6504050 1.0000000 +1 0.6504050 1.000000 S 1 - 1 0.2328250 1.0000000 +1 0.2328250 1.000000 +S 1 +1 0.0600000 1.0000000 P 5 - 1 663.0620100 0.0030820 - 2 157.0928100 0.0241650 - 3 50.2311000 0.1082230 - 4 18.6353450 0.2941920 - 5 7.4465370 0.6878620 +1 663.06201 0.003082 +2 157.09281 0.024165 +3 50.231100 0.108223 +4 18.635345 0.294192 +5 7.4465370 0.687862 P 2 - 1 7.4465370 -0.1214482 - 2 3.0956980 0.1632370 +1 7.4465370 -0.1214482 +2 3.0956980 0.1632370 P 1 - 1 1.1064630 1.0000000 +1 1.1064630 1.000000 P 1 - 1 0.4156010 1.0000000 +1 0.4156010 1.000000 P 1 - 1 0.1454490 1.0000000 -S 1 - 1 0.0600000 1.0000000 +1 0.1454490 1.000000 P 1 - 1 0.0600000 1.0000000 +1 0.0600000 1.0000000 D 1 - 1 0.8500000 1.0000000 +1 0.8500000 1.0000000 POTASSIUM S 6 - 1 182594.0000000 0.000227747 - 2 27369.0000000 0.00176640 - 3 6229.1700000 0.00919497 - 4 1764.5800000 0.03745510 - 5 577.0510000 0.12204500 - 6 210.2490000 0.29899000 +1 182594. 0.000227747 +2 27369.0 0.00176640 +3 6229.17 0.00919497 +4 1764.58 0.03745510 +5 577.051 0.12204500 +6 210.249 0.29899000 S 2 - 1 82.6178000 0.4051470 - 2 33.2332000 0.2925320 +1 82.6178 0.405147 +2 33.2332 0.292532 S 1 - 1 8.1064900 1.0000000 +1 8.10649 1.000000 S 1 - 1 3.3340300 1.0000000 +1 3.33403 1.000000 S 1 - 1 0.8455440 1.0000000 +1 0.845544 1.000000 S 1 - 1 0.3282160 1.0000000 +1 0.3282160 1.000000 S 1 - 1 0.0364035 1.0000000 +1 0.0364035 1.000000 S 1 - 1 0.0176463 1.0000000 +1 0.0176463 1.000000 +S 1 +1 0.0047000 1.0000000 P 3 - 1 891.0540000 0.00218429 - 2 211.0160000 0.0175891 - 3 67.6714000 0.0817775 +1 891.054 0.00218429 +2 211.016 0.0175891 +3 67.6714 0.0817775 P 3 - 1 25.2715000 0.2456560 - 2 10.1390000 0.4339840 - 3 4.2018600 0.3623770 +1 25.2715 0.245656 +2 10.1390 0.433984 +3 4.20186 0.362377 P 1 - 1 1.6250700 1.0000000 +1 1.62507 1.000000 P 1 - 1 0.6437700 1.0000000 +1 0.64377 1.000000 P 1 - 1 0.2461300 1.0000000 +1 0.24613 1.000000 P 1 - 1 0.0454400 1.0000000 +1 0.04544 1.000000 P 1 - 1 0.0161600 1.0000000 -S 1 - 1 0.0047000 1.0000000 +1 0.01616 1.000000 P 1 - 1 0.0047000 1.0000000 +1 0.0047000 1.0000000 D 3 - 1 13.3700000 0.0316016 - 2 3.4210000 0.1568790 - 3 1.0630000 0.3905820 +1 13.37 0.0316016 +2 3.421 0.156879 +3 1.063 0.390582 D 1 - 1 0.2290000 1.0000000 +1 0.229000 1.000000 CALCIUM S 6 - 1 202699.0000000 0.000222964 - 2 30382.5000000 0.00172932 - 3 6915.0800000 0.00900226 - 4 1959.0200000 0.0366699 - 5 640.9360000 0.1194100 - 6 233.9770000 0.2918250 +1 202699. 0.000222964 +2 30382.5 0.00172932 +3 6915.08 0.00900226 +4 1959.02 0.0366699 +5 640.936 0.119410 +6 233.977 0.291825 S 2 - 1 92.2892000 0.4044150 - 2 37.2545000 0.2963130 +1 92.2892 0.404415 +2 37.2545 0.296313 S 1 - 1 9.1319800 1.0000000 +1 9.13198 1.000000 S 1 - 1 3.8177900 1.0000000 +1 3.81779 1.000000 S 1 - 1 1.0493500 1.0000000 +1 1.04935 1.000000 S 1 - 1 0.4286600 1.0000000 +1 0.428660 1.000000 S 1 - 1 0.0628226 1.0000000 +1 0.0628226 1.000000 S 1 - 1 0.0260162 1.0000000 +1 0.0260162 1.000000 +S 1 +1 0.0071000 1.0000000 P 3 - 1 1019.7600000 0.00205986 - 2 241.5960000 0.01665010 - 3 77.6370000 0.07776460 +1 1019.76 0.00205986 +2 241.596 0.01665010 +3 77.6370 0.07776460 P 3 - 1 29.1154000 0.2418060 - 2 11.7626000 0.4325780 - 3 4.9228900 0.3673250 +1 29.1154 0.241806 +2 11.7626 0.432578 +3 4.92289 0.367325 P 1 - 1 1.9064500 1.0000000 +1 1.90645 1.000000 P 1 - 1 0.7369000 1.0000000 +1 0.73690 1.000000 P 1 - 1 0.2764200 1.0000000 +1 0.27642 1.000000 P 1 - 1 0.0602700 1.0000000 +1 0.06027 1.000000 P 1 - 1 0.0179100 1.0000000 -S 1 - 1 0.0071000 1.0000000 +1 0.01791 1.000000 P 1 - 1 0.0071000 1.0000000 +1 0.0071000 1.0000000 D 3 - 1 15.0800000 0.0368947 - 2 3.9260000 0.1778200 - 3 1.2330000 0.4255130 +1 15.08 0.0368947 +2 3.926 0.1778200 +3 1.233 0.4255130 D 1 - 1 0.2600000 1.0000000 - - +1 0.260000 1.000000 +$END \ No newline at end of file diff --git a/data/basis/6-311G_star b/data/basis/6-311G_star index c9cb224c..9afffe5f 100644 --- a/data/basis/6-311G_star +++ b/data/basis/6-311G_star @@ -1,3 +1,17 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-311G* +! Description: VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO +! Role: orbital +! Version: 0 (Data from the Original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN S 3 1 33.86500 0.0254938 @@ -20,996 +34,995 @@ S 1 LITHIUM S 6 - 1 900.4600000 0.00228704 - 2 134.4330000 0.0176350 - 3 30.4365000 0.0873434 - 4 8.6263900 0.2809770 - 5 2.4833200 0.6587410 - 6 0.3031790 0.1187120 +1 900.4600 0.00228704 +2 134.4330 0.0176350 +3 30.43650 0.0873434 +4 8.626390 0.2809770 +5 2.483320 0.6587410 +6 0.303179 0.118712 S 3 - 1 4.8689000 0.0933293 - 2 0.8569240 0.9430450 - 3 0.2432270 -0.0027983 +1 4.868900 0.0933293 +2 0.856924 0.9430450 +3 0.243227 -0.00279827 +S 1 +1 0.0635070 1.000000 +S 1 +1 0.0243683 1.000000 P 3 - 1 4.8689000 0.0327661 - 2 0.8569240 0.1597920 - 3 0.2432270 0.8856670 -S 1 - 1 0.0635070 1.0000000 +1 4.868900 0.0327661 +2 0.856924 0.1597920 +3 0.243227 0.8856670 P 1 - 1 0.0635070 1.0000000 -S 1 - 1 0.0243683 1.0000000 +1 0.0635070 1.000000 P 1 - 1 0.0243683 1.0000000 +1 0.0243683 1.000000 D 1 - 1 0.2000000 1.0000000 +1 0.200 1.000000 BERYLLIUM S 6 - 1 1682.8000000 0.00228574 - 2 251.7150000 0.0175938 - 3 57.4116000 0.0863315 - 4 16.5171000 0.2818350 - 5 4.8536400 0.6405940 - 6 0.6268630 0.1444670 +1 1682.800 0.00228574 +2 251.7150 0.0175938 +3 57.41160 0.0863315 +4 16.51710 0.2818350 +5 4.853640 0.6405940 +6 0.626863 0.1444670 S 3 - 1 8.3093800 0.1086210 - 2 1.7407500 0.9273010 - 3 0.4858160 -0.0029717 +1 8.309380 0.108621 +2 1.740750 0.927301 +3 0.485816 -0.00297169 +S 1 +1 0.163613 1.000000 +S 1 +1 0.0567285 1.000000 P 3 - 1 8.3093800 0.0361344 - 2 1.7407500 0.2169580 - 3 0.4858160 0.8418390 -S 1 - 1 0.1636130 1.0000000 +1 8.309380 0.0361344 +2 1.740750 0.216958 +3 0.485816 0.841839 P 1 - 1 0.1636130 1.0000000 -S 1 - 1 0.0567285 1.0000000 +1 0.163613 1.000000 P 1 - 1 0.0567285 1.0000000 +1 0.0567285 1.000000 D 1 - 1 0.2550000 1.0000000 +1 0.255 1.000000 BORON S 6 - 1 2858.8900000 0.00215375 - 2 428.1400000 0.0165823 - 3 97.5282000 0.0821870 - 4 27.9693000 0.2766180 - 5 8.2157700 0.6293160 - 6 1.1127800 0.1737700 +1 2858.890 0.00215375 +2 428.1400 0.0165823 +3 97.52820 0.0821870 +4 27.96930 0.2766180 +5 8.215770 0.6293160 +6 1.112780 0.1737700 S 3 - 1 13.2415000 0.1174430 - 2 3.0016600 0.9180020 - 3 0.9128560 -0.0026510 +1 13.24150 0.117443 +2 3.001660 0.918002 +3 0.912856 -0.00265105 +S 1 +1 0.315454 1.000000 +S 1 +1 0.0988563 1.000000 P 3 - 1 13.2415000 0.0418100 - 2 3.0016600 0.2365750 - 3 0.9128560 0.8162140 -S 1 - 1 0.3154540 1.0000000 +1 13.24150 0.0418100 +2 3.001660 0.236575 +3 0.912856 0.816214 P 1 - 1 0.3154540 1.0000000 -S 1 - 1 0.0988563 1.0000000 +1 0.315454 1.000000 P 1 - 1 0.0988563 1.0000000 +1 0.0988563 1.000000 D 1 - 1 0.4010000 1.0000000 +1 0.401 1.000000 CARBON S 6 - 1 4563.2400000 0.00196665 - 2 682.0240000 0.0152306 - 3 154.9730000 0.0761269 - 4 44.4553000 0.2608010 - 5 13.0290000 0.6164620 - 6 1.8277300 0.2210060 +1 4563.240 0.00196665 +2 682.0240 0.0152306 +3 154.9730 0.0761269 +4 44.45530 0.2608010 +5 13.02900 0.6164620 +6 1.827730 0.2210060 S 3 - 1 20.9642000 0.1146600 - 2 4.8033100 0.9199990 - 3 1.4593300 -0.0030307 +1 20.96420 0.114660 +2 4.803310 0.919999 +3 1.459330 -0.00303068 +S 1 +1 0.4834560 1.000000 +S 1 +1 0.1455850 1.000000 P 3 - 1 20.9642000 0.0402487 - 2 4.8033100 0.2375940 - 3 1.4593300 0.8158540 -S 1 - 1 0.4834560 1.0000000 +1 20.96420 0.0402487 +2 4.803310 0.237594 +3 1.459330 0.815854 P 1 - 1 0.4834560 1.0000000 -S 1 - 1 0.1455850 1.0000000 +1 0.4834560 1.000000 P 1 - 1 0.1455850 1.0000000 +1 0.1455850 1.000000 D 1 - 1 0.6260000 1.0000000 +1 0.626 1.000000 NITROGEN S 6 - 1 6293.4800000 0.00196979 - 2 949.0440000 0.0149613 - 3 218.7760000 0.0735006 - 4 63.6916000 0.2489370 - 5 18.8282000 0.6024600 - 6 2.7202300 0.2562020 +1 6293.480 0.00196979 +2 949.0440 0.0149613 +3 218.7760 0.0735006 +4 63.69160 0.2489370 +5 18.82820 0.6024600 +6 2.720230 0.2562020 S 3 - 1 30.6331000 0.1119060 - 2 7.0261400 0.9216660 - 3 2.1120500 -0.0025692 +1 30.63310 0.111906 +2 7.026140 0.921666 +3 2.112050 -0.00256919 +S 1 +1 0.684009 1.000000 +S 1 +1 0.200878 1.000000 P 3 - 1 30.6331000 0.0383119 - 2 7.0261400 0.2374030 - 3 2.1120500 0.8175920 -S 1 - 1 0.6840090 1.0000000 +1 30.63310 0.0383119 +2 7.026140 0.237403 +3 2.112050 0.817592 P 1 - 1 0.6840090 1.0000000 -S 1 - 1 0.2008780 1.0000000 +1 0.684009 1.000000 P 1 - 1 0.2008780 1.0000000 +1 0.200878 1.000000 D 1 - 1 0.9130000 1.0000000 +1 0.913 1.000000 OXYGEN S 6 - 1 8588.5000000 0.00189515 - 2 1297.2300000 0.0143859 - 3 299.2960000 0.0707320 - 4 87.3771000 0.2400010 - 5 25.6789000 0.5947970 - 6 3.7400400 0.2808020 +1 8588.500 0.00189515 +2 1297.230 0.0143859 +3 299.2960 0.0707320 +4 87.37710 0.2400010 +5 25.67890 0.5947970 +6 3.740040 0.2808020 S 3 - 1 42.1175000 0.1138890 - 2 9.6283700 0.9208110 - 3 2.8533200 -0.0032745 +1 42.11750 0.113889 +2 9.628370 0.920811 +3 2.853320 -0.00327447 +S 1 +1 0.905661 1.000000 +S 1 +1 0.255611 1.000000 P 3 - 1 42.1175000 0.0365114 - 2 9.6283700 0.2371530 - 3 2.8533200 0.8197020 -S 1 - 1 0.9056610 1.0000000 +1 42.11750 0.0365114 +2 9.628370 0.237153 +3 2.853320 0.819702 P 1 - 1 0.9056610 1.0000000 -S 1 - 1 0.2556110 1.0000000 +1 0.905661 1.000000 P 1 - 1 0.2556110 1.0000000 +1 0.255611 1.000000 D 1 - 1 1.2920000 1.0000000 +1 1.292 1.000000 FLUORINE S 6 - 1 11427.1000000 0.00180093 - 2 1722.3500000 0.0137419 - 3 395.7460000 0.0681334 - 4 115.1390000 0.2333250 - 5 33.6026000 0.5890860 - 6 4.9190100 0.2995050 +1 11427.10 0.00180093 +2 1722.350 0.0137419 +3 395.7460 0.0681334 +4 115.1390 0.2333250 +5 33.60260 0.5890860 +6 4.919010 0.2995050 S 3 - 1 55.4441000 0.1145360 - 2 12.6323000 0.9205120 - 3 3.7175600 -0.0033780 +1 55.44410 0.114536 +2 12.63230 0.920512 +3 3.717560 -0.00337804 +S 1 +1 1.165450 1.000000 +S 1 +1 0.321892 1.000000 P 3 - 1 55.4441000 0.0354609 - 2 12.6323000 0.2374510 - 3 3.7175600 0.8204580 -S 1 - 1 1.1654500 1.0000000 +1 55.44410 0.0354609 +2 12.63230 0.237451 +3 3.717560 0.820458 P 1 - 1 1.1654500 1.0000000 -S 1 - 1 0.3218920 1.0000000 +1 1.165450 1.000000 P 1 - 1 0.3218920 1.0000000 +1 0.321892 1.000000 D 1 - 1 1.7500000 1.0000000 +1 1.750 1.000000 NEON S 6 - 1 13995.7000000 0.00183276 - 2 2117.1000000 0.0138827 - 3 490.4250000 0.0680687 - 4 143.8330000 0.2313280 - 5 41.9265000 0.5858900 - 6 6.1568400 0.3058830 +1 13995.70 0.00183276 +2 2117.100 0.0138827 +3 490.4250 0.0680687 +4 143.8330 0.2313280 +5 41.92650 0.5858900 +6 6.156840 0.3058830 S 3 - 1 69.1211000 0.1191490 - 2 15.8350000 0.9173750 - 3 4.6732600 -0.0040584 +1 69.12110 0.1191490 +2 15.83500 0.9173750 +3 4.673260 -0.00405839 +S 1 +1 1.457560 1.000000 +S 1 +1 0.397057 1.000000 P 3 - 1 69.1211000 0.0356574 - 2 15.8350000 0.2394770 - 3 4.6732600 0.8184610 -S 1 - 1 1.4575600 1.0000000 +1 69.12110 0.0356574 +2 15.83500 0.2394770 +3 4.673260 0.8184610 P 1 - 1 1.4575600 1.0000000 -S 1 - 1 0.3970570 1.0000000 +1 1.457560 1.000000 P 1 - 1 0.3970570 1.0000000 +1 0.397057 1.000000 D 1 - 1 2.3040000 1.0000000 +1 2.304 1.000000 SODIUM S 6 - 1 36166.4000000 0.0010320 - 2 5372.5800000 0.0080710 - 3 1213.2100000 0.0421290 - 4 339.6230000 0.1697890 - 5 109.5530000 0.5146210 - 6 38.7773000 0.3798170 +1 36166.4 0.001032 +2 5372.58 0.008071 +3 1213.21 0.042129 +4 339.623 0.169789 +5 109.553 0.514621 +6 38.7773 0.379817 S 3 - 1 38.7773000 0.3747620 - 2 14.5759000 0.5757690 - 3 5.2699300 0.1129330 +1 38.7773 0.374762 +2 14.5759 0.575769 +3 5.26993 0.112933 S 1 - 1 1.8277700 1.0000000 +1 1.82777 1.000000 S 1 - 1 0.6199480 1.0000000 +1 0.619948 1.000000 S 1 - 1 0.0572400 1.0000000 +1 0.057240 1.000000 S 1 - 1 0.0240480 1.0000000 +1 0.024048 1.000000 P 4 - 1 144.6450000 0.0114850 - 2 33.9074000 0.0823830 - 3 10.6285000 0.3196580 - 4 3.8238900 0.7012950 +1 144.645 0.011485 +2 33.9074 0.082383 +3 10.6285 0.319658 +4 3.82389 0.701295 P 2 - 1 1.4442900 0.6385060 - 2 0.5526210 0.4253650 +1 1.44429 0.638506 +2 0.552621 0.425365 P 1 - 1 0.1887200 1.0000000 +1 0.188720 1.000000 P 1 - 1 0.0465010 1.0000000 +1 0.046501 1.000000 P 1 - 1 0.0162850 1.0000000 +1 0.016285 1.000000 D 1 - 1 0.1750000 1.0000000 +1 0.1750000 1.0000000 MAGNESIUM S 6 - 1 43866.5000000 0.0009180 - 2 6605.3700000 0.0070470 - 3 1513.2600000 0.0359410 - 4 432.3170000 0.1414610 - 5 142.1490000 0.4267640 - 6 51.3983000 0.4979750 +1 43866.5 0.000918 +2 6605.37 0.007047 +3 1513.26 0.035941 +4 432.317 0.141461 +5 142.149 0.426764 +6 51.3983 0.497975 S 3 - 1 51.3983000 0.2513550 - 2 19.9196000 0.6186710 - 3 8.0247400 0.1884170 +1 51.3983 0.251355 +2 19.9196 0.618671 +3 8.02474 0.188417 S 1 - 1 2.5081700 1.0000000 +1 2.50817 1.000000 S 1 - 1 0.8715310 1.0000000 +1 0.871531 1.000000 S 1 - 1 0.1081880 1.0000000 +1 0.108188 1.000000 S 1 - 1 0.0401300 1.0000000 +1 0.040130 1.000000 P 4 - 1 193.8540000 0.0101880 - 2 45.4420000 0.0753600 - 3 14.1864000 0.3074190 - 4 5.0575100 0.7175750 +1 193.854 0.010188 +2 45.4420 0.075360 +3 14.1864 0.307419 +4 5.05751 0.717575 P 2 - 1 1.8886100 0.6673390 - 2 0.7226520 0.3946490 +1 1.888610 0.667339 +2 0.722652 0.394649 P 1 - 1 0.2364170 1.0000000 +1 0.236417 1.000000 P 1 - 1 0.0933580 1.0000000 +1 0.093358 1.000000 P 1 - 1 0.0348090 1.0000000 +1 0.034809 1.000000 D 1 - 1 0.1750000 1.0000000 +1 0.1750000 1.0000000 ALUMINUM S 6 - 1 54866.4890000 0.0008390 - 2 8211.7665000 0.0065270 - 3 1866.1761000 0.0336660 - 4 531.1293400 0.1329020 - 5 175.1179700 0.4012660 - 6 64.0055000 0.5313380 +1 54866.489 0.000839 +2 8211.7665 0.006527 +3 1866.1761 0.033666 +4 531.12934 0.132902 +5 175.11797 0.401266 +6 64.005500 0.531338 S 3 - 1 64.0055000 0.2023050 - 2 25.2925070 0.6247900 - 3 10.5349100 0.2274390 +1 64.005500 0.202305 +2 25.292507 0.624790 +3 10.534910 0.227439 S 1 - 1 3.2067110 1.0000000 +1 3.2067110 1.000000 S 1 - 1 1.1525550 1.0000000 +1 1.152555 1.000000 S 1 - 1 0.1766780 1.0000000 +1 0.1766780 1.000000 S 1 - 1 0.0652370 1.0000000 +1 0.0652370 1.000000 P 4 - 1 259.2836200 0.0094480 - 2 61.0768700 0.0709740 - 3 19.3032370 0.2956360 - 4 7.0108820 0.7282190 +1 259.28362 0.009448 +2 61.076870 0.070974 +3 19.303237 0.295636 +4 7.0108820 0.728219 P 2 - 1 2.6738650 0.6444670 - 2 1.0365960 0.4174130 +1 2.6738650 0.644467 +2 1.0365960 0.417413 P 1 - 1 0.3168190 1.0000000 +1 0.3168190 1.000000 P 1 - 1 0.1142570 1.0000000 +1 0.1142570 1.000000 P 1 - 1 0.0413970 1.0000000 +1 0.041397 1.000000 D 1 - 1 0.3250000 1.0000000 +1 0.3250000 1.0000000 SILICON S 6 - 1 69379.2300000 0.0007570 - 2 10354.9400000 0.0059320 - 3 2333.8796000 0.0310880 - 4 657.1429500 0.1249670 - 5 214.3011300 0.3868970 - 6 77.6291680 0.5548880 +1 69379.230 0.000757 +2 10354.940 0.005932 +3 2333.8796 0.031088 +4 657.14295 0.124967 +5 214.30113 0.386897 +6 77.629168 0.554888 S 3 - 1 77.6291680 0.1778810 - 2 30.6308070 0.6277650 - 3 12.8012950 0.2476230 +1 77.629168 0.177881 +2 30.630807 0.627765 +3 12.801295 0.247623 S 1 - 1 3.9268660 1.0000000 +1 3.9268660 1.000000 S 1 - 1 1.4523430 1.0000000 +1 1.4523430 1.000000 S 1 - 1 0.2562340 1.0000000 +1 0.256234 1.000000 S 1 - 1 0.0942790 1.0000000 +1 0.094279 1.000000 P 4 - 1 335.4831900 0.0088660 - 2 78.9003660 0.0682990 - 3 24.9881500 0.2909580 - 4 9.2197110 0.7321170 +1 335.48319 0.008866 +2 78.900366 0.068299 +3 24.988150 0.290958 +4 9.2197110 0.732117 P 2 - 1 3.6211400 0.6198790 - 2 1.4513100 0.4391480 +1 3.6211400 0.619879 +2 1.4513100 0.439148 P 1 - 1 0.5049770 1.0000000 +1 0.504977 1.000000 P 1 - 1 0.1863170 1.0000000 +1 0.186317 1.000000 P 1 - 1 0.0654320 1.0000000 +1 0.065432 1.000000 D 1 - 1 0.4500000 1.0000000 +1 0.4500000 1.0000000 PHOSPHORUS S 6 - 1 77492.4000000 0.0007810 - 2 11605.8000000 0.0060680 - 3 2645.9600000 0.0311600 - 4 754.9760000 0.1234310 - 5 248.7550000 0.3782090 - 6 91.1565000 0.5632620 +1 77492.4 0.000781 +2 11605.8 0.006068 +3 2645.96 0.031160 +4 754.976 0.123431 +5 248.755 0.378209 +6 91.1565 0.563262 S 3 - 1 91.1565000 0.1602550 - 2 36.2257000 0.6276470 - 3 15.2113000 0.2638490 +1 91.1565 0.160255 +2 36.2257 0.627647 +3 15.2113 0.263849 S 1 - 1 4.7941700 1.0000000 +1 4.79417 1.000000 S 1 - 1 1.8079300 1.0000000 +1 1.80793 1.000000 S 1 - 1 0.3568160 1.0000000 +1 0.356816 1.000000 S 1 - 1 0.1147830 1.0000000 +1 0.114783 1.000000 P 4 - 1 384.8430000 0.0092060 - 2 90.5521000 0.0698740 - 3 29.1339000 0.2924700 - 4 10.8862000 0.7281030 +1 384.843 0.009206 +2 90.5521 0.069874 +3 29.1339 0.292470 +4 10.8862 0.728103 P 2 - 1 4.3525900 0.6283490 - 2 1.7770600 0.4280440 +1 4.35259 0.628349 +2 1.77706 0.428044 P 1 - 1 0.6970050 1.0000000 +1 0.697005 1.000000 P 1 - 1 0.2535320 1.0000000 +1 0.253532 1.000000 P 1 - 1 0.0684930 1.0000000 +1 0.068493 1.000000 D 1 - 1 0.5500000 1.0000000 +1 0.5500000 1.0000000 SULFUR S 6 - 1 93413.4000000 0.0007430 - 2 13961.7000000 0.0057930 - 3 3169.9100000 0.0299540 - 4 902.4560000 0.1190280 - 5 297.1580000 0.3684320 - 6 108.7020000 0.5772990 +1 93413.4 0.000743 +2 13961.7 0.005793 +3 3169.91 0.029954 +4 902.456 0.119028 +5 297.158 0.368432 +6 108.702 0.577299 S 3 - 1 108.7020000 0.1431860 - 2 43.1553000 0.6244650 - 3 18.1079000 0.2833660 +1 108.702 0.143186 +2 43.1553 0.624465 +3 18.1079 0.283366 S 1 - 1 5.5600900 1.0000000 +1 5.56009 1.000000 S 1 - 1 2.1318300 1.0000000 +1 2.13183 1.000000 S 1 - 1 0.4204030 1.0000000 +1 0.420403 1.000000 S 1 - 1 0.1360450 1.0000000 +1 0.136045 1.000000 P 4 - 1 495.0400000 0.0083090 - 2 117.2210000 0.0640240 - 3 37.7749000 0.2776140 - 4 14.0584000 0.7450760 +1 495.040 0.008309 +2 117.221 0.064024 +3 37.7749 0.277614 +4 14.0584 0.745076 P 2 - 1 5.5657400 0.6137120 - 2 2.2629700 0.4438180 +1 5.56574 0.613712 +2 2.26297 0.443818 P 1 - 1 0.8079940 1.0000000 +1 0.807994 1.000000 P 1 - 1 0.2774600 1.0000000 +1 0.277460 1.000000 P 1 - 1 0.0771410 1.0000000 +1 0.077141 1.000000 D 1 - 1 0.6500000 1.0000000 +1 0.6500000 1.0000000 CHLORINE S 6 - 1 105819.0000000 0.0007380 - 2 15872.0000000 0.0057180 - 3 3619.6500000 0.0294950 - 4 1030.8000000 0.1172860 - 5 339.9080000 0.3629490 - 6 124.5380000 0.5841490 +1 105819.0 0.000738 +2 15872.00 0.005718 +3 3619.650 0.029495 +4 1030.800 0.117286 +5 339.9080 0.362949 +6 124.5380 0.584149 S 3 - 1 124.5380000 0.1341770 - 2 49.5135000 0.6242500 - 3 20.8056000 0.2917560 +1 124.5380 0.134177 +2 49.51350 0.624250 +3 20.80560 0.291756 S 1 - 1 6.5834600 1.0000000 +1 6.583460 1.000000 S 1 - 1 2.5646800 1.0000000 +1 2.564680 1.000000 S 1 - 1 0.5597630 1.0000000 +1 0.559763 1.000000 S 1 - 1 0.1832730 1.0000000 +1 0.183273 1.000000 P 5 - 1 589.7760000 0.0023910 - 2 139.8490000 0.0185040 - 3 45.1413000 0.0813770 - 4 16.8733000 0.2215520 - 5 6.7411000 0.7725690 +1 589.7760 0.002391 +2 139.8490 0.018504 +3 45.14130 0.081377 +4 16.87330 0.221552 +5 6.741100 0.772569 P 2 - 1 6.7411000 -1.5722440 - 2 2.7715200 0.9923890 +1 6.741100 -1.572244 +2 2.771520 0.992389 P 1 - 1 1.0238700 1.0000000 +1 1.023870 1.000000 P 1 - 1 0.3813680 1.0000000 +1 0.381368 1.000000 P 1 - 1 0.1094370 1.0000000 +1 0.109437 1.000000 D 1 - 1 0.7500000 1.0000000 +1 0.7500000 1.0000000 ARGON S 6 - 1 118022.3800000 0.0007470 - 2 17683.5410000 0.0057900 - 3 4027.7657000 0.0299190 - 4 1145.3977000 0.1192060 - 5 377.1637500 0.3690280 - 6 138.1596900 0.5764590 +1 118022.38 0.000747 +2 17683.541 0.005790 +3 4027.7657 0.029919 +4 1145.3977 0.119206 +5 377.16375 0.369028 +6 138.15969 0.576459 S 3 - 1 138.1596900 0.1439270 - 2 54.9891170 0.6229380 - 3 23.1706670 0.2839640 +1 138.15969 0.143927 +2 54.989117 0.622938 +3 23.170667 0.283964 S 1 - 1 7.3778600 1.0000000 +1 7.3778600 1.000000 S 1 - 1 2.9236880 1.0000000 +1 2.9236880 1.000000 S 1 - 1 0.6504050 1.0000000 +1 0.6504050 1.000000 S 1 - 1 0.2328250 1.0000000 +1 0.2328250 1.000000 P 5 - 1 663.0620100 0.0030820 - 2 157.0928100 0.0241650 - 3 50.2311000 0.1082230 - 4 18.6353450 0.2941920 - 5 7.4465370 0.6878620 +1 663.06201 0.003082 +2 157.09281 0.024165 +3 50.231100 0.108223 +4 18.635345 0.294192 +5 7.4465370 0.687862 P 2 - 1 7.4465370 -0.1214482 - 2 3.0956980 0.1632370 +1 7.4465370 -0.1214482 +2 3.0956980 0.1632370 P 1 - 1 1.1064630 1.0000000 +1 1.1064630 1.000000 P 1 - 1 0.4156010 1.0000000 +1 0.4156010 1.000000 P 1 - 1 0.1454490 1.0000000 +1 0.1454490 1.000000 D 1 - 1 0.8500000 1.0000000 +1 0.8500000 1.0000000 POTASSIUM S 6 - 1 182594.0000000 0.000227747 - 2 27369.0000000 0.00176640 - 3 6229.1700000 0.00919497 - 4 1764.5800000 0.03745510 - 5 577.0510000 0.12204500 - 6 210.2490000 0.29899000 +1 182594. 0.000227747 +2 27369.0 0.00176640 +3 6229.17 0.00919497 +4 1764.58 0.03745510 +5 577.051 0.12204500 +6 210.249 0.29899000 S 2 - 1 82.6178000 0.4051470 - 2 33.2332000 0.2925320 +1 82.6178 0.405147 +2 33.2332 0.292532 S 1 - 1 8.1064900 1.0000000 +1 8.10649 1.000000 S 1 - 1 3.3340300 1.0000000 +1 3.33403 1.000000 S 1 - 1 0.8455440 1.0000000 +1 0.845544 1.000000 S 1 - 1 0.3282160 1.0000000 +1 0.3282160 1.000000 S 1 - 1 0.0364035 1.0000000 +1 0.0364035 1.000000 S 1 - 1 0.0176463 1.0000000 +1 0.0176463 1.000000 P 3 - 1 891.0540000 0.00218429 - 2 211.0160000 0.0175891 - 3 67.6714000 0.0817775 +1 891.054 0.00218429 +2 211.016 0.0175891 +3 67.6714 0.0817775 P 3 - 1 25.2715000 0.2456560 - 2 10.1390000 0.4339840 - 3 4.2018600 0.3623770 +1 25.2715 0.245656 +2 10.1390 0.433984 +3 4.20186 0.362377 P 1 - 1 1.6250700 1.0000000 +1 1.62507 1.000000 P 1 - 1 0.6437700 1.0000000 +1 0.64377 1.000000 P 1 - 1 0.2461300 1.0000000 +1 0.24613 1.000000 P 1 - 1 0.0454400 1.0000000 +1 0.04544 1.000000 P 1 - 1 0.0161600 1.0000000 +1 0.01616 1.000000 D 3 - 1 13.3700000 0.0316016 - 2 3.4210000 0.1568790 - 3 1.0630000 0.3905820 +1 13.37 0.0316016 +2 3.421 0.156879 +3 1.063 0.390582 D 1 - 1 0.2290000 1.0000000 +1 0.229000 1.000000 CALCIUM S 6 - 1 202699.0000000 0.000222964 - 2 30382.5000000 0.00172932 - 3 6915.0800000 0.00900226 - 4 1959.0200000 0.0366699 - 5 640.9360000 0.1194100 - 6 233.9770000 0.2918250 +1 202699. 0.000222964 +2 30382.5 0.00172932 +3 6915.08 0.00900226 +4 1959.02 0.0366699 +5 640.936 0.119410 +6 233.977 0.291825 S 2 - 1 92.2892000 0.4044150 - 2 37.2545000 0.2963130 +1 92.2892 0.404415 +2 37.2545 0.296313 S 1 - 1 9.1319800 1.0000000 +1 9.13198 1.000000 S 1 - 1 3.8177900 1.0000000 +1 3.81779 1.000000 S 1 - 1 1.0493500 1.0000000 +1 1.04935 1.000000 S 1 - 1 0.4286600 1.0000000 +1 0.428660 1.000000 S 1 - 1 0.0628226 1.0000000 +1 0.0628226 1.000000 S 1 - 1 0.0260162 1.0000000 +1 0.0260162 1.000000 P 3 - 1 1019.7600000 0.00205986 - 2 241.5960000 0.01665010 - 3 77.6370000 0.07776460 +1 1019.76 0.00205986 +2 241.596 0.01665010 +3 77.6370 0.07776460 P 3 - 1 29.1154000 0.2418060 - 2 11.7626000 0.4325780 - 3 4.9228900 0.3673250 +1 29.1154 0.241806 +2 11.7626 0.432578 +3 4.92289 0.367325 P 1 - 1 1.9064500 1.0000000 +1 1.90645 1.000000 P 1 - 1 0.7369000 1.0000000 +1 0.73690 1.000000 P 1 - 1 0.2764200 1.0000000 +1 0.27642 1.000000 P 1 - 1 0.0602700 1.0000000 +1 0.06027 1.000000 P 1 - 1 0.0179100 1.0000000 +1 0.01791 1.000000 D 3 - 1 15.0800000 0.0368947 - 2 3.9260000 0.1778200 - 3 1.2330000 0.4255130 +1 15.08 0.0368947 +2 3.926 0.1778200 +3 1.233 0.4255130 D 1 - 1 0.2600000 1.0000000 +1 0.260000 1.000000 GALLIUM S 6 - 1 333800.0000000 0.00083805 - 2 50100.0000000 0.00624660 - 3 11510.0000000 0.03202800 - 4 3292.0000000 0.12709000 - 5 1089.0000000 0.39092000 - 6 401.0000000 0.54643000 +1 333800.0 0.00083805 +2 50100.00 0.00624660 +3 11510.00 0.03202800 +4 3292.000 0.12709000 +5 1089.000 0.39092000 +6 401.0000 0.54643000 S 3 - 1 401.0000000 0.1807800 - 2 159.3000000 0.6223900 - 3 67.5900000 0.2495300 +1 401.0 0.18078 +2 159.3 0.62239 +3 67.59 0.24953 S 1 - 1 24.8900000 1.0000000 +1 24.89 1.000000 S 1 - 1 10.6800000 1.0000000 +1 10.68 1.000000 S 1 - 1 3.3860000 1.0000000 +1 3.386 1.000000 S 1 - 1 1.3310000 1.0000000 +1 1.331 1.000000 S 1 - 1 0.1853000 1.0000000 +1 0.1853 1.000000 S 1 - 1 0.0662100 1.0000000 +1 0.06621 1.000000 P 3 - 1 2181.0000000 0.0225650 - 2 515.4000000 0.1836300 - 3 164.8000000 0.8598400 +1 2181.0 0.022565 +2 515.40 0.18363 +3 164.80 0.85984 P 3 - 1 61.4000000 0.3434500 - 2 24.9800000 0.5056100 - 3 10.4400000 0.2622400 +1 61.40 0.34345 +2 24.98 0.50561 +3 10.44 0.26224 P 3 - 1 10.4400000 0.0641300 - 2 5.5890000 0.3788400 - 3 2.5170000 0.6166900 +1 10.44 0.064130 +2 5.589 0.37884 +3 2.517 0.61669 P 1 - 1 1.0530000 1.0000000 +1 1.053000 1.000000 P 1 - 1 0.2915000 1.0000000 +1 0.291500 1.000000 P 1 - 1 0.1210000 1.0000000 +1 0.121000 1.000000 P 1 - 1 0.0399000 1.0000000 +1 0.039900 1.000000 D 4 - 1 67.1400000 0.0309570 - 2 18.9400000 0.1748000 - 3 6.4260000 0.4434600 - 4 2.1900000 0.5670200 +1 67.14 0.030957 +2 18.94 0.17480 +3 6.426 0.44346 +4 2.190 0.56702 D 1 - 1 0.6725000 1.0000000 +1 0.672500 1.000000 D 1 - 1 0.1690000 1.0000000 +1 0.169000 1.000000 GERMANIUM S 6 - 1 357500.0000000 0.00083898 - 2 53670.0000000 0.00626350 - 3 12300.0000000 0.03203600 - 4 3512.0000000 0.12751000 - 5 1161.0000000 0.39165000 - 6 428.0000000 0.54528000 +1 357500.0 0.00083898 +2 53670.00 0.00626350 +3 12300.00 0.03203600 +4 3512.000 0.12751000 +5 1161.000 0.39165000 +6 428.0000 0.54528000 S 3 - 1 428.0000000 0.1816000 - 2 170.0000000 0.6224800 - 3 72.0600000 0.2487200 +1 428.0000 0.18160 +2 170.0000 0.62248 +3 72.06000 0.24872 S 1 - 1 26.6900000 1.0000000 +1 26.69 1.000000 S 1 - 1 11.5000000 1.0000000 +1 11.50 1.000000 S 1 - 1 3.7420000 1.0000000 +1 3.742 1.000000 S 1 - 1 1.4990000 1.0000000 +1 1.499 1.000000 S 1 - 1 0.2292000 1.0000000 +1 0.2292 1.000000 S 1 - 1 0.0867500 1.0000000 +1 0.08675 1.000000 P 3 - 1 2345.0000000 0.0225140 - 2 554.2000000 0.1833500 - 3 177.3000000 0.8600300 +1 2345.0 0.022514 +2 554.20 0.18335 +3 177.30 0.86003 P 3 - 1 66.1300000 0.3430600 - 2 26.9000000 0.5065200 - 3 11.2600000 0.2614100 +1 66.130 0.34306 +2 26.900 0.50652 +3 11.260 0.26141 P 3 - 1 11.2600000 0.0672460 - 2 6.1160000 0.3723800 - 3 2.8190000 0.6176300 +1 11.26 0.067246 +2 6.116 0.37238 +3 2.819 0.61763 P 1 - 1 1.2110000 1.0000000 +1 1.211000 1.000000 P 1 - 1 0.3568000 1.0000000 +1 0.356800 1.000000 P 1 - 1 0.1621000 1.0000000 +1 0.162100 1.000000 P 1 - 1 0.0608400 1.0000000 +1 0.060840 1.000000 D 4 - 1 74.8400000 0.0303900 - 2 21.2300000 0.1731900 - 3 7.2970000 0.4409000 - 4 2.5490000 0.5653200 +1 74.84 0.030390 +2 21.23 0.173190 +3 7.297 0.440900 +4 2.549 0.565320 D 1 - 1 0.8165000 1.0000000 +1 0.816500 1.000000 D 1 - 1 0.2280000 1.0000000 +1 0.228000 1.000000 ARSENIC S 6 - 1 381200.0000000 0.00083327 - 2 57240.0000000 0.00621980 - 3 13110.0000000 0.03203000 - 4 3743.0000000 0.12729000 - 5 1238.0000000 0.39132000 - 6 456.3000000 0.54581000 +1 381200.0 0.00083327 +2 57240.00 0.00621980 +3 13110.00 0.03203000 +4 3743.000 0.12729000 +5 1238.000 0.39132000 +6 456.3000 0.54581000 S 3 - 1 456.3000000 0.1809700 - 2 181.4000000 0.6218000 - 3 77.0700000 0.2498800 +1 456.3 0.18097 +2 181.4 0.62180 +3 77.07 0.24988 S 1 - 1 28.5700000 1.0000000 +1 28.57 1.000000 S 1 - 1 12.3600000 1.0000000 +1 12.36 1.000000 S 1 - 1 4.1170000 1.0000000 +1 4.117 1.000000 S 1 - 1 1.6780000 1.0000000 +1 1.678 1.000000 S 1 - 1 0.2761000 1.0000000 +1 0.2761 1.000000 S 1 - 1 0.1105000 1.0000000 +1 0.1105 1.000000 P 3 - 1 2528.0000000 0.0222710 - 2 597.3000000 0.1819900 - 3 190.7000000 0.8613300 +1 2528.0 0.022271 +2 597.30 0.181990 +3 190.70 0.861330 P 3 - 1 70.9600000 0.3433800 - 2 28.8900000 0.5059800 - 3 12.1300000 0.2612800 +1 70.960 0.34338 +2 28.890 0.50598 +3 12.130 0.26128 P 3 - 1 12.1300000 0.0685360 - 2 6.5330000 0.3828200 - 3 3.0280000 0.6059900 +1 12.13 0.068536 +2 6.533 0.38282 +3 3.028 0.60599 P 1 - 1 1.3440000 1.0000000 +1 1.344000 1.000000 P 1 - 1 0.5823000 1.0000000 +1 0.582300 1.000000 P 1 - 1 0.2558000 1.0000000 +1 0.255800 1.000000 P 1 - 1 0.0865100 1.0000000 +1 0.086510 1.000000 D 4 - 1 86.0500000 0.0279890 - 2 24.4900000 0.1650200 - 3 8.4420000 0.4373600 - 4 2.9810000 0.5725500 +1 86.05 0.027989 +2 24.49 0.16502 +3 8.442 0.43736 +4 2.981 0.57255 D 1 - 1 0.9790000 1.0000000 +1 0.979000 1.000000 D 1 - 1 0.2640000 1.0000000 +1 0.264000 1.000000 SELENIUM S 6 - 1 405400.0000000 0.0008310 - 2 60850.0000000 0.0062331 - 3 13910.0000000 0.0320710 - 4 3989.0000000 0.1263600 - 5 1324.0000000 0.3889900 - 6 487.0000000 0.5488800 +1 405400.0 0.0008310 +2 60850.00 0.0062331 +3 13910.00 0.0320710 +4 3989.000 0.1263600 +5 1324.000 0.3889900 +6 487.0000 0.5488800 S 3 - 1 487.0000000 0.1796300 - 2 193.2000000 0.6222700 - 3 82.1900000 0.2506700 +1 487.0000 0.1796300 +2 193.2000 0.6222700 +3 82.19000 0.2506700 S 1 - 1 30.5200000 1.0000000 +1 30.52 1.000000 S 1 - 1 13.2500000 1.0000000 +1 13.25 1.000000 S 1 - 1 4.5100000 1.0000000 +1 4.510 1.000000 S 1 - 1 1.8670000 1.0000000 +1 1.867 1.000000 S 1 - 1 0.3190000 1.0000000 +1 0.3190 1.000000 S 1 - 1 0.1120000 1.0000000 +1 0.1120 1.000000 P 3 - 1 2706.0000000 0.0221460 - 2 638.6000000 0.1818000 - 3 203.8000000 0.8615500 +1 2706.0 0.022146 +2 638.60 0.18180 +3 203.80 0.86155 P 3 - 1 75.9600000 0.3424300 - 2 31.0200000 0.5054100 - 3 13.0500000 0.2623700 +1 75.960 0.34243 +2 31.020 0.50541 +3 13.050 0.26237 P 3 - 1 13.0500000 0.0701630 - 2 6.9860000 0.3841900 - 3 3.2340000 0.6036800 +1 13.05 0.070163 +2 6.986 0.38419 +3 3.234 0.60368 P 1 - 1 1.4750000 1.0000000 +1 1.475000 1.000000 P 1 - 1 0.7275000 1.0000000 +1 0.727500 1.000000 P 1 - 1 0.2869000 1.0000000 +1 0.286900 1.000000 P 1 - 1 0.0967900 1.0000000 +1 0.096790 1.000000 D 4 - 1 99.0100000 0.0255960 - 2 28.4100000 0.1545900 - 3 9.8630000 0.4287800 - 4 3.5140000 0.5862000 +1 99.01 0.025596 +2 28.41 0.15459 +3 9.863 0.42878 +4 3.514 0.58620 D 1 - 1 1.1710000 1.0000000 +1 1.171000 1.000000 D 1 - 1 0.3050000 1.0000000 +1 0.305000 1.000000 BROMINE S 6 - 1 439700.0000000 0.0008130 - 2 66030.0000000 0.0062850 - 3 15140.0000000 0.0319200 - 4 4317.0000000 0.1288000 - 5 1414.0000000 0.3946000 - 6 523.9000000 0.5413000 +1 439700.0 0.0008130 +2 66030.00 0.0062850 +3 15140.00 0.0319200 +4 4317.000 0.1288000 +5 1414.000 0.3946000 +6 523.9000 0.5413000 S 3 - 1 523.9000000 0.1831000 - 2 207.7000000 0.6176000 - 3 86.5400000 0.2538000 +1 523.9000 0.1831 +2 207.7000 0.6176 +3 86.54000 0.2538 S 1 - 1 30.5200000 1.0000000 +1 30.52 1.000000 S 1 - 1 12.9800000 1.0000000 +1 12.98 1.000000 S 1 - 1 4.4120000 1.0000000 +1 4.412 1.000000 S 1 - 1 1.8620000 1.0000000 +1 1.862 1.000000 S 1 - 1 0.3932000 1.0000000 +1 0.3932 1.000000 S 1 - 1 0.1400000 1.0000000 +1 0.1400 1.000000 P 3 - 1 2957.0000000 0.0222600 - 2 700.3000000 0.1802000 - 3 224.6000000 0.8624000 +1 2957.000 0.02226 +2 700.3000 0.18020 +3 224.6000 0.86240 P 3 - 1 82.5900000 0.3440000 - 2 33.1900000 0.5071000 - 3 14.2000000 0.2590000 +1 82.59 0.3440 +2 33.19 0.5071 +3 14.20 0.2590 P 3 - 1 14.2000000 0.0796500 - 2 7.4380000 0.3734000 - 3 3.5260000 0.6049000 +1 14.20 0.07965 +2 7.438 0.3734 +3 3.526 0.6049 P 1 - 1 1.5950000 1.0000000 +1 1.595000 1.000000 P 1 - 1 0.8462000 1.0000000 +1 0.846200 1.000000 P 1 - 1 0.3186000 1.0000000 +1 0.318600 1.000000 P 1 - 1 0.1096000 1.0000000 +1 0.109600 1.000000 D 4 - 1 134.8000000 0.0183100 - 2 36.3900000 0.1350000 - 3 12.1600000 0.4261000 - 4 4.3410000 0.6043000 +1 134.8 0.01831 +2 36.39 0.13500 +3 12.16 0.42610 +4 4.341 0.60430 D 1 - 1 1.5350000 1.0000000 +1 1.535000 1.000000 D 1 - 1 0.4510000 1.0000000 +1 0.451000 1.000000 KRYPTON S 6 - 1 456200.0000000 0.0008111 - 2 68460.0000000 0.0062552 - 3 15650.0000000 0.0320220 - 4 4500.0000000 0.1254600 - 5 1497.0000000 0.3866600 - 6 550.5000000 0.5518800 +1 456200.0 0.0008111 +2 68460.00 0.0062552 +3 15650.00 0.0320220 +4 4500.000 0.1254600 +5 1497.000 0.3866600 +6 550.5000 0.5518800 S 3 - 1 550.5000000 0.1771100 - 2 218.2000000 0.6224800 - 3 92.9700000 0.2527900 +1 550.5000 0.1771100 +2 218.2000 0.6224800 +3 92.97000 0.2527900 S 1 - 1 34.5900000 1.0000000 +1 34.59 1.000000 S 1 - 1 15.1200000 1.0000000 +1 15.12 1.000000 S 1 - 1 5.3460000 1.0000000 +1 5.346 1.000000 S 1 - 1 2.2730000 1.0000000 +1 2.273 1.000000 S 1 - 1 0.4841000 1.0000000 +1 0.4841 1.000000 S 1 - 1 0.1849000 1.0000000 +1 0.1849 1.000000 P 3 - 1 3074.0000000 0.0219980 - 2 725.7000000 0.1810200 - 3 231.5000000 0.8622300 +1 3074.000 0.021998 +2 725.7000 0.181020 +3 231.5000 0.862230 P 3 - 1 86.4500000 0.3415500 - 2 35.5500000 0.5025500 - 3 15.1400000 0.2645300 +1 86.45000 0.341550 +2 35.55000 0.502550 +3 15.14000 0.264530 P 3 - 1 15.1400000 0.0716700 - 2 8.0310000 0.3970800 - 3 3.7990000 0.5876200 +1 15.14000 0.071670 +2 8.031000 0.39708 +3 3.799000 0.58762 P 1 - 1 1.8490000 1.0000000 +1 1.849000 1.000000 P 1 - 1 0.8676000 1.0000000 +1 0.867600 1.000000 P 1 - 1 0.3329000 1.0000000 +1 0.332900 1.000000 P 1 - 1 0.1199000 1.0000000 +1 0.119900 1.000000 D 4 - 1 122.5000000 0.0233770 - 2 35.3700000 0.1461000 - 3 12.3900000 0.4223000 - 4 4.4960000 0.5945200 +1 122.5000 0.023377 +2 35.37000 0.14610 +3 12.39000 0.42230 +4 4.496000 0.59452 D 1 - 1 1.5460000 1.0000000 +1 1.546000 1.000000 D 1 - 1 0.3950000 1.0000000 +1 0.395000 1.000000 IODINE S 5 - 1 444750.0000000 0.0008900 - 2 66127.0000000 0.0069400 - 3 14815.0000000 0.0360900 - 4 4144.9000000 0.1356800 - 5 1361.2000000 0.3387800 +1 444750.0 0.00089 +2 66127.00 0.00694 +3 14815.00 0.03609 +4 4144.900 0.13568 +5 1361.200 0.33878 S 2 - 1 508.4400000 0.4365900 - 2 209.5900000 0.1837500 +1 508.4400 0.43659 +2 209.5900 0.18375 S 1 - 1 81.9590000 1.0000000 +1 81.959 1.00000 S 1 - 1 36.8050000 1.0000000 +1 36.805 1.00000 S 1 - 1 13.4950000 1.0000000 +1 13.495 1.00000 S 1 - 1 6.8859000 1.0000000 +1 6.8859 1.00000 S 1 - 1 2.5520000 1.0000000 +1 2.5520 1.00000 S 1 - 1 1.2088000 1.0000000 +1 1.2088 1.00000 S 1 - 1 0.2734000 1.0000000 +1 0.2734 1.00000 S 1 - 1 0.1009000 1.0000000 +1 0.1009 1.00000 P 4 - 1 2953.6000000 0.0122100 - 2 712.6100000 0.0858700 - 3 236.7100000 0.2949300 - 4 92.6310000 0.4784900 +1 2953.600 0.01221 +2 712.6100 0.08587 +3 236.7100 0.29493 +4 92.63100 0.47849 P 1 - 1 39.7320000 1.0000000 +1 39.73200 1.00000 P 1 - 1 17.2730000 1.0000000 +1 17.27300 1.000000 P 1 - 1 7.9570000 1.0000000 +1 7.957000 1.000000 P 1 - 1 3.1529000 1.0000000 +1 3.152900 1.000000 P 1 - 1 1.3328000 1.0000000 +1 1.332800 1.000000 P 1 - 1 0.4947000 1.0000000 +1 0.494700 1.000000 P 1 - 1 0.2160000 1.0000000 +1 0.216000 1.000000 P 1 - 1 0.0829300 1.0000000 +1 0.082930 1.000000 D 3 - 1 261.9500000 0.0314400 - 2 76.7340000 0.1902800 - 3 27.5510000 0.4724700 +1 261.9500 0.03144 +2 76.73400 0.19028 +3 27.55100 0.47247 D 1 - 1 10.6060000 1.0000000 +1 10.60600 1.000000 D 1 - 1 3.4217000 1.0000000 +1 3.421700 1.000000 D 1 - 1 1.1370000 1.0000000 +1 1.137000 1.000000 D 1 - 1 0.3020000 1.0000000 - - +1 0.302000 1.000000 +$END \ No newline at end of file diff --git a/data/basis/6-311G_star_star b/data/basis/6-311G_star_star index 5ec59f24..797a03f7 100644 --- a/data/basis/6-311G_star_star +++ b/data/basis/6-311G_star_star @@ -1,1019 +1,1032 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-311G** +! Description: VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO +! Role: orbital +! Version: 0 (Data from the Original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN S 3 - 1 33.8650000 0.0254938 - 2 5.0947900 0.1903730 - 3 1.1587900 0.8521610 +1 33.86500 0.0254938 +2 5.094790 0.190373 +3 1.158790 0.852161 S 1 - 1 0.3258400 1.0000000 +1 0.325840 1.000000 S 1 - 1 0.1027410 1.0000000 +1 0.102741 1.000000 P 1 - 1 0.7500000 1.0000000 +1 0.750 1.000000 HELIUM S 3 - 1 98.1243000 0.0287452 - 2 14.7689000 0.2080610 - 3 3.3188300 0.8376350 +1 98.12430 0.0287452 +2 14.76890 0.208061 +3 3.318830 0.837635 S 1 - 1 0.8740470 1.0000000 +1 0.874047 1.000000 S 1 - 1 0.2445640 1.0000000 +1 0.244564 1.000000 P 1 - 1 0.7500000 1.0000000 +1 0.750 1.000000 LITHIUM S 6 - 1 900.4600000 0.00228704 - 2 134.4330000 0.0176350 - 3 30.4365000 0.0873434 - 4 8.6263900 0.2809770 - 5 2.4833200 0.6587410 - 6 0.3031790 0.1187120 +1 900.4600 0.00228704 +2 134.4330 0.0176350 +3 30.43650 0.0873434 +4 8.626390 0.2809770 +5 2.483320 0.6587410 +6 0.303179 0.118712 S 3 - 1 4.8689000 0.0933293 - 2 0.8569240 0.9430450 - 3 0.2432270 -0.0027983 +1 4.868900 0.0933293 +2 0.856924 0.9430450 +3 0.243227 -0.00279827 +S 1 +1 0.0635070 1.000000 +S 1 +1 0.0243683 1.000000 P 3 - 1 4.8689000 0.0327661 - 2 0.8569240 0.1597920 - 3 0.2432270 0.8856670 -S 1 - 1 0.0635070 1.0000000 +1 4.868900 0.0327661 +2 0.856924 0.1597920 +3 0.243227 0.8856670 P 1 - 1 0.0635070 1.0000000 -S 1 - 1 0.0243683 1.0000000 +1 0.0635070 1.000000 P 1 - 1 0.0243683 1.0000000 +1 0.0243683 1.000000 D 1 - 1 0.2000000 1.0000000 +1 0.200 1.000000 BERYLLIUM S 6 - 1 1682.8000000 0.00228574 - 2 251.7150000 0.0175938 - 3 57.4116000 0.0863315 - 4 16.5171000 0.2818350 - 5 4.8536400 0.6405940 - 6 0.6268630 0.1444670 +1 1682.800 0.00228574 +2 251.7150 0.0175938 +3 57.41160 0.0863315 +4 16.51710 0.2818350 +5 4.853640 0.6405940 +6 0.626863 0.1444670 S 3 - 1 8.3093800 0.1086210 - 2 1.7407500 0.9273010 - 3 0.4858160 -0.0029717 +1 8.309380 0.108621 +2 1.740750 0.927301 +3 0.485816 -0.00297169 +S 1 +1 0.163613 1.000000 +S 1 +1 0.0567285 1.000000 P 3 - 1 8.3093800 0.0361344 - 2 1.7407500 0.2169580 - 3 0.4858160 0.8418390 -S 1 - 1 0.1636130 1.0000000 +1 8.309380 0.0361344 +2 1.740750 0.216958 +3 0.485816 0.841839 P 1 - 1 0.1636130 1.0000000 -S 1 - 1 0.0567285 1.0000000 +1 0.163613 1.000000 P 1 - 1 0.0567285 1.0000000 +1 0.0567285 1.000000 D 1 - 1 0.2550000 1.0000000 +1 0.255 1.000000 BORON S 6 - 1 2858.8900000 0.00215375 - 2 428.1400000 0.0165823 - 3 97.5282000 0.0821870 - 4 27.9693000 0.2766180 - 5 8.2157700 0.6293160 - 6 1.1127800 0.1737700 +1 2858.890 0.00215375 +2 428.1400 0.0165823 +3 97.52820 0.0821870 +4 27.96930 0.2766180 +5 8.215770 0.6293160 +6 1.112780 0.1737700 S 3 - 1 13.2415000 0.1174430 - 2 3.0016600 0.9180020 - 3 0.9128560 -0.0026510 +1 13.24150 0.117443 +2 3.001660 0.918002 +3 0.912856 -0.00265105 +S 1 +1 0.315454 1.000000 +S 1 +1 0.0988563 1.000000 P 3 - 1 13.2415000 0.0418100 - 2 3.0016600 0.2365750 - 3 0.9128560 0.8162140 -S 1 - 1 0.3154540 1.0000000 +1 13.24150 0.0418100 +2 3.001660 0.236575 +3 0.912856 0.816214 P 1 - 1 0.3154540 1.0000000 -S 1 - 1 0.0988563 1.0000000 +1 0.315454 1.000000 P 1 - 1 0.0988563 1.0000000 +1 0.0988563 1.000000 D 1 - 1 0.4010000 1.0000000 +1 0.401 1.000000 CARBON S 6 - 1 4563.2400000 0.00196665 - 2 682.0240000 0.0152306 - 3 154.9730000 0.0761269 - 4 44.4553000 0.2608010 - 5 13.0290000 0.6164620 - 6 1.8277300 0.2210060 +1 4563.240 0.00196665 +2 682.0240 0.0152306 +3 154.9730 0.0761269 +4 44.45530 0.2608010 +5 13.02900 0.6164620 +6 1.827730 0.2210060 S 3 - 1 20.9642000 0.1146600 - 2 4.8033100 0.9199990 - 3 1.4593300 -0.0030307 +1 20.96420 0.114660 +2 4.803310 0.919999 +3 1.459330 -0.00303068 +S 1 +1 0.4834560 1.000000 +S 1 +1 0.1455850 1.000000 P 3 - 1 20.9642000 0.0402487 - 2 4.8033100 0.2375940 - 3 1.4593300 0.8158540 -S 1 - 1 0.4834560 1.0000000 +1 20.96420 0.0402487 +2 4.803310 0.237594 +3 1.459330 0.815854 P 1 - 1 0.4834560 1.0000000 -S 1 - 1 0.1455850 1.0000000 +1 0.4834560 1.000000 P 1 - 1 0.1455850 1.0000000 +1 0.1455850 1.000000 D 1 - 1 0.6260000 1.0000000 +1 0.626 1.000000 NITROGEN S 6 - 1 6293.4800000 0.00196979 - 2 949.0440000 0.0149613 - 3 218.7760000 0.0735006 - 4 63.6916000 0.2489370 - 5 18.8282000 0.6024600 - 6 2.7202300 0.2562020 +1 6293.480 0.00196979 +2 949.0440 0.0149613 +3 218.7760 0.0735006 +4 63.69160 0.2489370 +5 18.82820 0.6024600 +6 2.720230 0.2562020 S 3 - 1 30.6331000 0.1119060 - 2 7.0261400 0.9216660 - 3 2.1120500 -0.0025692 +1 30.63310 0.111906 +2 7.026140 0.921666 +3 2.112050 -0.00256919 +S 1 +1 0.684009 1.000000 +S 1 +1 0.200878 1.000000 P 3 - 1 30.6331000 0.0383119 - 2 7.0261400 0.2374030 - 3 2.1120500 0.8175920 -S 1 - 1 0.6840090 1.0000000 +1 30.63310 0.0383119 +2 7.026140 0.237403 +3 2.112050 0.817592 P 1 - 1 0.6840090 1.0000000 -S 1 - 1 0.2008780 1.0000000 +1 0.684009 1.000000 P 1 - 1 0.2008780 1.0000000 +1 0.200878 1.000000 D 1 - 1 0.9130000 1.0000000 +1 0.913 1.000000 OXYGEN S 6 - 1 8588.5000000 0.00189515 - 2 1297.2300000 0.0143859 - 3 299.2960000 0.0707320 - 4 87.3771000 0.2400010 - 5 25.6789000 0.5947970 - 6 3.7400400 0.2808020 +1 8588.500 0.00189515 +2 1297.230 0.0143859 +3 299.2960 0.0707320 +4 87.37710 0.2400010 +5 25.67890 0.5947970 +6 3.740040 0.2808020 S 3 - 1 42.1175000 0.1138890 - 2 9.6283700 0.9208110 - 3 2.8533200 -0.0032745 +1 42.11750 0.113889 +2 9.628370 0.920811 +3 2.853320 -0.00327447 +S 1 +1 0.905661 1.000000 +S 1 +1 0.255611 1.000000 P 3 - 1 42.1175000 0.0365114 - 2 9.6283700 0.2371530 - 3 2.8533200 0.8197020 -S 1 - 1 0.9056610 1.0000000 +1 42.11750 0.0365114 +2 9.628370 0.237153 +3 2.853320 0.819702 P 1 - 1 0.9056610 1.0000000 -S 1 - 1 0.2556110 1.0000000 +1 0.905661 1.000000 P 1 - 1 0.2556110 1.0000000 +1 0.255611 1.000000 D 1 - 1 1.2920000 1.0000000 +1 1.292 1.000000 FLUORINE S 6 - 1 11427.1000000 0.00180093 - 2 1722.3500000 0.0137419 - 3 395.7460000 0.0681334 - 4 115.1390000 0.2333250 - 5 33.6026000 0.5890860 - 6 4.9190100 0.2995050 +1 11427.10 0.00180093 +2 1722.350 0.0137419 +3 395.7460 0.0681334 +4 115.1390 0.2333250 +5 33.60260 0.5890860 +6 4.919010 0.2995050 S 3 - 1 55.4441000 0.1145360 - 2 12.6323000 0.9205120 - 3 3.7175600 -0.0033780 +1 55.44410 0.114536 +2 12.63230 0.920512 +3 3.717560 -0.00337804 +S 1 +1 1.165450 1.000000 +S 1 +1 0.321892 1.000000 P 3 - 1 55.4441000 0.0354609 - 2 12.6323000 0.2374510 - 3 3.7175600 0.8204580 -S 1 - 1 1.1654500 1.0000000 +1 55.44410 0.0354609 +2 12.63230 0.237451 +3 3.717560 0.820458 P 1 - 1 1.1654500 1.0000000 -S 1 - 1 0.3218920 1.0000000 +1 1.165450 1.000000 P 1 - 1 0.3218920 1.0000000 +1 0.321892 1.000000 D 1 - 1 1.7500000 1.0000000 +1 1.750 1.000000 NEON S 6 - 1 13995.7000000 0.00183276 - 2 2117.1000000 0.0138827 - 3 490.4250000 0.0680687 - 4 143.8330000 0.2313280 - 5 41.9265000 0.5858900 - 6 6.1568400 0.3058830 +1 13995.70 0.00183276 +2 2117.100 0.0138827 +3 490.4250 0.0680687 +4 143.8330 0.2313280 +5 41.92650 0.5858900 +6 6.156840 0.3058830 S 3 - 1 69.1211000 0.1191490 - 2 15.8350000 0.9173750 - 3 4.6732600 -0.0040584 +1 69.12110 0.1191490 +2 15.83500 0.9173750 +3 4.673260 -0.00405839 +S 1 +1 1.457560 1.000000 +S 1 +1 0.397057 1.000000 P 3 - 1 69.1211000 0.0356574 - 2 15.8350000 0.2394770 - 3 4.6732600 0.8184610 -S 1 - 1 1.4575600 1.0000000 +1 69.12110 0.0356574 +2 15.83500 0.2394770 +3 4.673260 0.8184610 P 1 - 1 1.4575600 1.0000000 -S 1 - 1 0.3970570 1.0000000 +1 1.457560 1.000000 P 1 - 1 0.3970570 1.0000000 +1 0.397057 1.000000 D 1 - 1 2.3040000 1.0000000 +1 2.304 1.000000 SODIUM S 6 - 1 36166.4000000 0.0010320 - 2 5372.5800000 0.0080710 - 3 1213.2100000 0.0421290 - 4 339.6230000 0.1697890 - 5 109.5530000 0.5146210 - 6 38.7773000 0.3798170 +1 36166.4 0.001032 +2 5372.58 0.008071 +3 1213.21 0.042129 +4 339.623 0.169789 +5 109.553 0.514621 +6 38.7773 0.379817 S 3 - 1 38.7773000 0.3747620 - 2 14.5759000 0.5757690 - 3 5.2699300 0.1129330 +1 38.7773 0.374762 +2 14.5759 0.575769 +3 5.26993 0.112933 S 1 - 1 1.8277700 1.0000000 +1 1.82777 1.000000 S 1 - 1 0.6199480 1.0000000 +1 0.619948 1.000000 S 1 - 1 0.0572400 1.0000000 +1 0.057240 1.000000 S 1 - 1 0.0240480 1.0000000 +1 0.024048 1.000000 P 4 - 1 144.6450000 0.0114850 - 2 33.9074000 0.0823830 - 3 10.6285000 0.3196580 - 4 3.8238900 0.7012950 +1 144.645 0.011485 +2 33.9074 0.082383 +3 10.6285 0.319658 +4 3.82389 0.701295 P 2 - 1 1.4442900 0.6385060 - 2 0.5526210 0.4253650 +1 1.44429 0.638506 +2 0.552621 0.425365 P 1 - 1 0.1887200 1.0000000 +1 0.188720 1.000000 P 1 - 1 0.0465010 1.0000000 +1 0.046501 1.000000 P 1 - 1 0.0162850 1.0000000 +1 0.016285 1.000000 D 1 - 1 0.1750000 1.0000000 +1 0.1750000 1.0000000 MAGNESIUM S 6 - 1 43866.5000000 0.0009180 - 2 6605.3700000 0.0070470 - 3 1513.2600000 0.0359410 - 4 432.3170000 0.1414610 - 5 142.1490000 0.4267640 - 6 51.3983000 0.4979750 +1 43866.5 0.000918 +2 6605.37 0.007047 +3 1513.26 0.035941 +4 432.317 0.141461 +5 142.149 0.426764 +6 51.3983 0.497975 S 3 - 1 51.3983000 0.2513550 - 2 19.9196000 0.6186710 - 3 8.0247400 0.1884170 +1 51.3983 0.251355 +2 19.9196 0.618671 +3 8.02474 0.188417 S 1 - 1 2.5081700 1.0000000 +1 2.50817 1.000000 S 1 - 1 0.8715310 1.0000000 +1 0.871531 1.000000 S 1 - 1 0.1081880 1.0000000 +1 0.108188 1.000000 S 1 - 1 0.0401300 1.0000000 +1 0.040130 1.000000 P 4 - 1 193.8540000 0.0101880 - 2 45.4420000 0.0753600 - 3 14.1864000 0.3074190 - 4 5.0575100 0.7175750 +1 193.854 0.010188 +2 45.4420 0.075360 +3 14.1864 0.307419 +4 5.05751 0.717575 P 2 - 1 1.8886100 0.6673390 - 2 0.7226520 0.3946490 +1 1.888610 0.667339 +2 0.722652 0.394649 P 1 - 1 0.2364170 1.0000000 +1 0.236417 1.000000 P 1 - 1 0.0933580 1.0000000 +1 0.093358 1.000000 P 1 - 1 0.0348090 1.0000000 +1 0.034809 1.000000 D 1 - 1 0.1750000 1.0000000 +1 0.1750000 1.0000000 ALUMINUM S 6 - 1 54866.4890000 0.0008390 - 2 8211.7665000 0.0065270 - 3 1866.1761000 0.0336660 - 4 531.1293400 0.1329020 - 5 175.1179700 0.4012660 - 6 64.0055000 0.5313380 +1 54866.489 0.000839 +2 8211.7665 0.006527 +3 1866.1761 0.033666 +4 531.12934 0.132902 +5 175.11797 0.401266 +6 64.005500 0.531338 S 3 - 1 64.0055000 0.2023050 - 2 25.2925070 0.6247900 - 3 10.5349100 0.2274390 +1 64.005500 0.202305 +2 25.292507 0.624790 +3 10.534910 0.227439 S 1 - 1 3.2067110 1.0000000 +1 3.2067110 1.000000 S 1 - 1 1.1525550 1.0000000 +1 1.152555 1.000000 S 1 - 1 0.1766780 1.0000000 +1 0.1766780 1.000000 S 1 - 1 0.0652370 1.0000000 +1 0.0652370 1.000000 P 4 - 1 259.2836200 0.0094480 - 2 61.0768700 0.0709740 - 3 19.3032370 0.2956360 - 4 7.0108820 0.7282190 +1 259.28362 0.009448 +2 61.076870 0.070974 +3 19.303237 0.295636 +4 7.0108820 0.728219 P 2 - 1 2.6738650 0.6444670 - 2 1.0365960 0.4174130 +1 2.6738650 0.644467 +2 1.0365960 0.417413 P 1 - 1 0.3168190 1.0000000 +1 0.3168190 1.000000 P 1 - 1 0.1142570 1.0000000 +1 0.1142570 1.000000 P 1 - 1 0.0413970 1.0000000 +1 0.041397 1.000000 D 1 - 1 0.3250000 1.0000000 +1 0.3250000 1.0000000 SILICON S 6 - 1 69379.2300000 0.0007570 - 2 10354.9400000 0.0059320 - 3 2333.8796000 0.0310880 - 4 657.1429500 0.1249670 - 5 214.3011300 0.3868970 - 6 77.6291680 0.5548880 +1 69379.230 0.000757 +2 10354.940 0.005932 +3 2333.8796 0.031088 +4 657.14295 0.124967 +5 214.30113 0.386897 +6 77.629168 0.554888 S 3 - 1 77.6291680 0.1778810 - 2 30.6308070 0.6277650 - 3 12.8012950 0.2476230 +1 77.629168 0.177881 +2 30.630807 0.627765 +3 12.801295 0.247623 S 1 - 1 3.9268660 1.0000000 +1 3.9268660 1.000000 S 1 - 1 1.4523430 1.0000000 +1 1.4523430 1.000000 S 1 - 1 0.2562340 1.0000000 +1 0.256234 1.000000 S 1 - 1 0.0942790 1.0000000 +1 0.094279 1.000000 P 4 - 1 335.4831900 0.0088660 - 2 78.9003660 0.0682990 - 3 24.9881500 0.2909580 - 4 9.2197110 0.7321170 +1 335.48319 0.008866 +2 78.900366 0.068299 +3 24.988150 0.290958 +4 9.2197110 0.732117 P 2 - 1 3.6211400 0.6198790 - 2 1.4513100 0.4391480 +1 3.6211400 0.619879 +2 1.4513100 0.439148 P 1 - 1 0.5049770 1.0000000 +1 0.504977 1.000000 P 1 - 1 0.1863170 1.0000000 +1 0.186317 1.000000 P 1 - 1 0.0654320 1.0000000 +1 0.065432 1.000000 D 1 - 1 0.4500000 1.0000000 +1 0.4500000 1.0000000 PHOSPHORUS S 6 - 1 77492.4000000 0.0007810 - 2 11605.8000000 0.0060680 - 3 2645.9600000 0.0311600 - 4 754.9760000 0.1234310 - 5 248.7550000 0.3782090 - 6 91.1565000 0.5632620 +1 77492.4 0.000781 +2 11605.8 0.006068 +3 2645.96 0.031160 +4 754.976 0.123431 +5 248.755 0.378209 +6 91.1565 0.563262 S 3 - 1 91.1565000 0.1602550 - 2 36.2257000 0.6276470 - 3 15.2113000 0.2638490 +1 91.1565 0.160255 +2 36.2257 0.627647 +3 15.2113 0.263849 S 1 - 1 4.7941700 1.0000000 +1 4.79417 1.000000 S 1 - 1 1.8079300 1.0000000 +1 1.80793 1.000000 S 1 - 1 0.3568160 1.0000000 +1 0.356816 1.000000 S 1 - 1 0.1147830 1.0000000 +1 0.114783 1.000000 P 4 - 1 384.8430000 0.0092060 - 2 90.5521000 0.0698740 - 3 29.1339000 0.2924700 - 4 10.8862000 0.7281030 +1 384.843 0.009206 +2 90.5521 0.069874 +3 29.1339 0.292470 +4 10.8862 0.728103 P 2 - 1 4.3525900 0.6283490 - 2 1.7770600 0.4280440 +1 4.35259 0.628349 +2 1.77706 0.428044 P 1 - 1 0.6970050 1.0000000 +1 0.697005 1.000000 P 1 - 1 0.2535320 1.0000000 +1 0.253532 1.000000 P 1 - 1 0.0684930 1.0000000 +1 0.068493 1.000000 D 1 - 1 0.5500000 1.0000000 +1 0.5500000 1.0000000 SULFUR S 6 - 1 93413.4000000 0.0007430 - 2 13961.7000000 0.0057930 - 3 3169.9100000 0.0299540 - 4 902.4560000 0.1190280 - 5 297.1580000 0.3684320 - 6 108.7020000 0.5772990 +1 93413.4 0.000743 +2 13961.7 0.005793 +3 3169.91 0.029954 +4 902.456 0.119028 +5 297.158 0.368432 +6 108.702 0.577299 S 3 - 1 108.7020000 0.1431860 - 2 43.1553000 0.6244650 - 3 18.1079000 0.2833660 +1 108.702 0.143186 +2 43.1553 0.624465 +3 18.1079 0.283366 S 1 - 1 5.5600900 1.0000000 +1 5.56009 1.000000 S 1 - 1 2.1318300 1.0000000 +1 2.13183 1.000000 S 1 - 1 0.4204030 1.0000000 +1 0.420403 1.000000 S 1 - 1 0.1360450 1.0000000 +1 0.136045 1.000000 P 4 - 1 495.0400000 0.0083090 - 2 117.2210000 0.0640240 - 3 37.7749000 0.2776140 - 4 14.0584000 0.7450760 +1 495.040 0.008309 +2 117.221 0.064024 +3 37.7749 0.277614 +4 14.0584 0.745076 P 2 - 1 5.5657400 0.6137120 - 2 2.2629700 0.4438180 +1 5.56574 0.613712 +2 2.26297 0.443818 P 1 - 1 0.8079940 1.0000000 +1 0.807994 1.000000 P 1 - 1 0.2774600 1.0000000 +1 0.277460 1.000000 P 1 - 1 0.0771410 1.0000000 +1 0.077141 1.000000 D 1 - 1 0.6500000 1.0000000 +1 0.6500000 1.0000000 CHLORINE S 6 - 1 105819.0000000 0.0007380 - 2 15872.0000000 0.0057180 - 3 3619.6500000 0.0294950 - 4 1030.8000000 0.1172860 - 5 339.9080000 0.3629490 - 6 124.5380000 0.5841490 +1 105819.0 0.000738 +2 15872.00 0.005718 +3 3619.650 0.029495 +4 1030.800 0.117286 +5 339.9080 0.362949 +6 124.5380 0.584149 S 3 - 1 124.5380000 0.1341770 - 2 49.5135000 0.6242500 - 3 20.8056000 0.2917560 +1 124.5380 0.134177 +2 49.51350 0.624250 +3 20.80560 0.291756 S 1 - 1 6.5834600 1.0000000 +1 6.583460 1.000000 S 1 - 1 2.5646800 1.0000000 +1 2.564680 1.000000 S 1 - 1 0.5597630 1.0000000 +1 0.559763 1.000000 S 1 - 1 0.1832730 1.0000000 +1 0.183273 1.000000 P 5 - 1 589.7760000 0.0023910 - 2 139.8490000 0.0185040 - 3 45.1413000 0.0813770 - 4 16.8733000 0.2215520 - 5 6.7411000 0.7725690 +1 589.7760 0.002391 +2 139.8490 0.018504 +3 45.14130 0.081377 +4 16.87330 0.221552 +5 6.741100 0.772569 P 2 - 1 6.7411000 -1.5722440 - 2 2.7715200 0.9923890 +1 6.741100 -1.572244 +2 2.771520 0.992389 P 1 - 1 1.0238700 1.0000000 +1 1.023870 1.000000 P 1 - 1 0.3813680 1.0000000 +1 0.381368 1.000000 P 1 - 1 0.1094370 1.0000000 +1 0.109437 1.000000 D 1 - 1 0.7500000 1.0000000 +1 0.7500000 1.0000000 ARGON S 6 - 1 118022.3800000 0.0007470 - 2 17683.5410000 0.0057900 - 3 4027.7657000 0.0299190 - 4 1145.3977000 0.1192060 - 5 377.1637500 0.3690280 - 6 138.1596900 0.5764590 +1 118022.38 0.000747 +2 17683.541 0.005790 +3 4027.7657 0.029919 +4 1145.3977 0.119206 +5 377.16375 0.369028 +6 138.15969 0.576459 S 3 - 1 138.1596900 0.1439270 - 2 54.9891170 0.6229380 - 3 23.1706670 0.2839640 +1 138.15969 0.143927 +2 54.989117 0.622938 +3 23.170667 0.283964 S 1 - 1 7.3778600 1.0000000 +1 7.3778600 1.000000 S 1 - 1 2.9236880 1.0000000 +1 2.9236880 1.000000 S 1 - 1 0.6504050 1.0000000 +1 0.6504050 1.000000 S 1 - 1 0.2328250 1.0000000 +1 0.2328250 1.000000 P 5 - 1 663.0620100 0.0030820 - 2 157.0928100 0.0241650 - 3 50.2311000 0.1082230 - 4 18.6353450 0.2941920 - 5 7.4465370 0.6878620 +1 663.06201 0.003082 +2 157.09281 0.024165 +3 50.231100 0.108223 +4 18.635345 0.294192 +5 7.4465370 0.687862 P 2 - 1 7.4465370 -0.1214482 - 2 3.0956980 0.1632370 +1 7.4465370 -0.1214482 +2 3.0956980 0.1632370 P 1 - 1 1.1064630 1.0000000 +1 1.1064630 1.000000 P 1 - 1 0.4156010 1.0000000 +1 0.4156010 1.000000 P 1 - 1 0.1454490 1.0000000 +1 0.1454490 1.000000 D 1 - 1 0.8500000 1.0000000 +1 0.8500000 1.0000000 POTASSIUM S 6 - 1 182594.0000000 0.000227747 - 2 27369.0000000 0.00176640 - 3 6229.1700000 0.00919497 - 4 1764.5800000 0.03745510 - 5 577.0510000 0.12204500 - 6 210.2490000 0.29899000 +1 182594. 0.000227747 +2 27369.0 0.00176640 +3 6229.17 0.00919497 +4 1764.58 0.03745510 +5 577.051 0.12204500 +6 210.249 0.29899000 S 2 - 1 82.6178000 0.4051470 - 2 33.2332000 0.2925320 +1 82.6178 0.405147 +2 33.2332 0.292532 S 1 - 1 8.1064900 1.0000000 +1 8.10649 1.000000 S 1 - 1 3.3340300 1.0000000 +1 3.33403 1.000000 S 1 - 1 0.8455440 1.0000000 +1 0.845544 1.000000 S 1 - 1 0.3282160 1.0000000 +1 0.3282160 1.000000 S 1 - 1 0.0364035 1.0000000 +1 0.0364035 1.000000 S 1 - 1 0.0176463 1.0000000 +1 0.0176463 1.000000 P 3 - 1 891.0540000 0.00218429 - 2 211.0160000 0.0175891 - 3 67.6714000 0.0817775 +1 891.054 0.00218429 +2 211.016 0.0175891 +3 67.6714 0.0817775 P 3 - 1 25.2715000 0.2456560 - 2 10.1390000 0.4339840 - 3 4.2018600 0.3623770 +1 25.2715 0.245656 +2 10.1390 0.433984 +3 4.20186 0.362377 P 1 - 1 1.6250700 1.0000000 +1 1.62507 1.000000 P 1 - 1 0.6437700 1.0000000 +1 0.64377 1.000000 P 1 - 1 0.2461300 1.0000000 +1 0.24613 1.000000 P 1 - 1 0.0454400 1.0000000 +1 0.04544 1.000000 P 1 - 1 0.0161600 1.0000000 +1 0.01616 1.000000 D 3 - 1 13.3700000 0.0316016 - 2 3.4210000 0.1568790 - 3 1.0630000 0.3905820 +1 13.37 0.0316016 +2 3.421 0.156879 +3 1.063 0.390582 D 1 - 1 0.2290000 1.0000000 +1 0.229000 1.000000 CALCIUM S 6 - 1 202699.0000000 0.000222964 - 2 30382.5000000 0.00172932 - 3 6915.0800000 0.00900226 - 4 1959.0200000 0.0366699 - 5 640.9360000 0.1194100 - 6 233.9770000 0.2918250 +1 202699. 0.000222964 +2 30382.5 0.00172932 +3 6915.08 0.00900226 +4 1959.02 0.0366699 +5 640.936 0.119410 +6 233.977 0.291825 S 2 - 1 92.2892000 0.4044150 - 2 37.2545000 0.2963130 +1 92.2892 0.404415 +2 37.2545 0.296313 S 1 - 1 9.1319800 1.0000000 +1 9.13198 1.000000 S 1 - 1 3.8177900 1.0000000 +1 3.81779 1.000000 S 1 - 1 1.0493500 1.0000000 +1 1.04935 1.000000 S 1 - 1 0.4286600 1.0000000 +1 0.428660 1.000000 S 1 - 1 0.0628226 1.0000000 +1 0.0628226 1.000000 S 1 - 1 0.0260162 1.0000000 +1 0.0260162 1.000000 P 3 - 1 1019.7600000 0.00205986 - 2 241.5960000 0.01665010 - 3 77.6370000 0.07776460 +1 1019.76 0.00205986 +2 241.596 0.01665010 +3 77.6370 0.07776460 P 3 - 1 29.1154000 0.2418060 - 2 11.7626000 0.4325780 - 3 4.9228900 0.3673250 +1 29.1154 0.241806 +2 11.7626 0.432578 +3 4.92289 0.367325 P 1 - 1 1.9064500 1.0000000 +1 1.90645 1.000000 P 1 - 1 0.7369000 1.0000000 +1 0.73690 1.000000 P 1 - 1 0.2764200 1.0000000 +1 0.27642 1.000000 P 1 - 1 0.0602700 1.0000000 +1 0.06027 1.000000 P 1 - 1 0.0179100 1.0000000 +1 0.01791 1.000000 D 3 - 1 15.0800000 0.0368947 - 2 3.9260000 0.1778200 - 3 1.2330000 0.4255130 +1 15.08 0.0368947 +2 3.926 0.1778200 +3 1.233 0.4255130 D 1 - 1 0.2600000 1.0000000 +1 0.260000 1.000000 GALLIUM S 6 - 1 333800.0000000 0.00083805 - 2 50100.0000000 0.00624660 - 3 11510.0000000 0.03202800 - 4 3292.0000000 0.12709000 - 5 1089.0000000 0.39092000 - 6 401.0000000 0.54643000 +1 333800.0 0.00083805 +2 50100.00 0.00624660 +3 11510.00 0.03202800 +4 3292.000 0.12709000 +5 1089.000 0.39092000 +6 401.0000 0.54643000 S 3 - 1 401.0000000 0.1807800 - 2 159.3000000 0.6223900 - 3 67.5900000 0.2495300 +1 401.0 0.18078 +2 159.3 0.62239 +3 67.59 0.24953 S 1 - 1 24.8900000 1.0000000 +1 24.89 1.000000 S 1 - 1 10.6800000 1.0000000 +1 10.68 1.000000 S 1 - 1 3.3860000 1.0000000 +1 3.386 1.000000 S 1 - 1 1.3310000 1.0000000 +1 1.331 1.000000 S 1 - 1 0.1853000 1.0000000 +1 0.1853 1.000000 S 1 - 1 0.0662100 1.0000000 +1 0.06621 1.000000 P 3 - 1 2181.0000000 0.0225650 - 2 515.4000000 0.1836300 - 3 164.8000000 0.8598400 +1 2181.0 0.022565 +2 515.40 0.18363 +3 164.80 0.85984 P 3 - 1 61.4000000 0.3434500 - 2 24.9800000 0.5056100 - 3 10.4400000 0.2622400 +1 61.40 0.34345 +2 24.98 0.50561 +3 10.44 0.26224 P 3 - 1 10.4400000 0.0641300 - 2 5.5890000 0.3788400 - 3 2.5170000 0.6166900 +1 10.44 0.064130 +2 5.589 0.37884 +3 2.517 0.61669 P 1 - 1 1.0530000 1.0000000 +1 1.053000 1.000000 P 1 - 1 0.2915000 1.0000000 +1 0.291500 1.000000 P 1 - 1 0.1210000 1.0000000 +1 0.121000 1.000000 P 1 - 1 0.0399000 1.0000000 +1 0.039900 1.000000 D 4 - 1 67.1400000 0.0309570 - 2 18.9400000 0.1748000 - 3 6.4260000 0.4434600 - 4 2.1900000 0.5670200 +1 67.14 0.030957 +2 18.94 0.17480 +3 6.426 0.44346 +4 2.190 0.56702 D 1 - 1 0.6725000 1.0000000 +1 0.672500 1.000000 D 1 - 1 0.1690000 1.0000000 +1 0.169000 1.000000 GERMANIUM S 6 - 1 357500.0000000 0.00083898 - 2 53670.0000000 0.00626350 - 3 12300.0000000 0.03203600 - 4 3512.0000000 0.12751000 - 5 1161.0000000 0.39165000 - 6 428.0000000 0.54528000 +1 357500.0 0.00083898 +2 53670.00 0.00626350 +3 12300.00 0.03203600 +4 3512.000 0.12751000 +5 1161.000 0.39165000 +6 428.0000 0.54528000 S 3 - 1 428.0000000 0.1816000 - 2 170.0000000 0.6224800 - 3 72.0600000 0.2487200 +1 428.0000 0.18160 +2 170.0000 0.62248 +3 72.06000 0.24872 S 1 - 1 26.6900000 1.0000000 +1 26.69 1.000000 S 1 - 1 11.5000000 1.0000000 +1 11.50 1.000000 S 1 - 1 3.7420000 1.0000000 +1 3.742 1.000000 S 1 - 1 1.4990000 1.0000000 +1 1.499 1.000000 S 1 - 1 0.2292000 1.0000000 +1 0.2292 1.000000 S 1 - 1 0.0867500 1.0000000 +1 0.08675 1.000000 P 3 - 1 2345.0000000 0.0225140 - 2 554.2000000 0.1833500 - 3 177.3000000 0.8600300 +1 2345.0 0.022514 +2 554.20 0.18335 +3 177.30 0.86003 P 3 - 1 66.1300000 0.3430600 - 2 26.9000000 0.5065200 - 3 11.2600000 0.2614100 +1 66.130 0.34306 +2 26.900 0.50652 +3 11.260 0.26141 P 3 - 1 11.2600000 0.0672460 - 2 6.1160000 0.3723800 - 3 2.8190000 0.6176300 +1 11.26 0.067246 +2 6.116 0.37238 +3 2.819 0.61763 P 1 - 1 1.2110000 1.0000000 +1 1.211000 1.000000 P 1 - 1 0.3568000 1.0000000 +1 0.356800 1.000000 P 1 - 1 0.1621000 1.0000000 +1 0.162100 1.000000 P 1 - 1 0.0608400 1.0000000 +1 0.060840 1.000000 D 4 - 1 74.8400000 0.0303900 - 2 21.2300000 0.1731900 - 3 7.2970000 0.4409000 - 4 2.5490000 0.5653200 +1 74.84 0.030390 +2 21.23 0.173190 +3 7.297 0.440900 +4 2.549 0.565320 D 1 - 1 0.8165000 1.0000000 +1 0.816500 1.000000 D 1 - 1 0.2280000 1.0000000 +1 0.228000 1.000000 ARSENIC S 6 - 1 381200.0000000 0.00083327 - 2 57240.0000000 0.00621980 - 3 13110.0000000 0.03203000 - 4 3743.0000000 0.12729000 - 5 1238.0000000 0.39132000 - 6 456.3000000 0.54581000 +1 381200.0 0.00083327 +2 57240.00 0.00621980 +3 13110.00 0.03203000 +4 3743.000 0.12729000 +5 1238.000 0.39132000 +6 456.3000 0.54581000 S 3 - 1 456.3000000 0.1809700 - 2 181.4000000 0.6218000 - 3 77.0700000 0.2498800 +1 456.3 0.18097 +2 181.4 0.62180 +3 77.07 0.24988 S 1 - 1 28.5700000 1.0000000 +1 28.57 1.000000 S 1 - 1 12.3600000 1.0000000 +1 12.36 1.000000 S 1 - 1 4.1170000 1.0000000 +1 4.117 1.000000 S 1 - 1 1.6780000 1.0000000 +1 1.678 1.000000 S 1 - 1 0.2761000 1.0000000 +1 0.2761 1.000000 S 1 - 1 0.1105000 1.0000000 +1 0.1105 1.000000 P 3 - 1 2528.0000000 0.0222710 - 2 597.3000000 0.1819900 - 3 190.7000000 0.8613300 +1 2528.0 0.022271 +2 597.30 0.181990 +3 190.70 0.861330 P 3 - 1 70.9600000 0.3433800 - 2 28.8900000 0.5059800 - 3 12.1300000 0.2612800 +1 70.960 0.34338 +2 28.890 0.50598 +3 12.130 0.26128 P 3 - 1 12.1300000 0.0685360 - 2 6.5330000 0.3828200 - 3 3.0280000 0.6059900 +1 12.13 0.068536 +2 6.533 0.38282 +3 3.028 0.60599 P 1 - 1 1.3440000 1.0000000 +1 1.344000 1.000000 P 1 - 1 0.5823000 1.0000000 +1 0.582300 1.000000 P 1 - 1 0.2558000 1.0000000 +1 0.255800 1.000000 P 1 - 1 0.0865100 1.0000000 +1 0.086510 1.000000 D 4 - 1 86.0500000 0.0279890 - 2 24.4900000 0.1650200 - 3 8.4420000 0.4373600 - 4 2.9810000 0.5725500 +1 86.05 0.027989 +2 24.49 0.16502 +3 8.442 0.43736 +4 2.981 0.57255 D 1 - 1 0.9790000 1.0000000 +1 0.979000 1.000000 D 1 - 1 0.2640000 1.0000000 +1 0.264000 1.000000 SELENIUM S 6 - 1 405400.0000000 0.0008310 - 2 60850.0000000 0.0062331 - 3 13910.0000000 0.0320710 - 4 3989.0000000 0.1263600 - 5 1324.0000000 0.3889900 - 6 487.0000000 0.5488800 +1 405400.0 0.0008310 +2 60850.00 0.0062331 +3 13910.00 0.0320710 +4 3989.000 0.1263600 +5 1324.000 0.3889900 +6 487.0000 0.5488800 S 3 - 1 487.0000000 0.1796300 - 2 193.2000000 0.6222700 - 3 82.1900000 0.2506700 +1 487.0000 0.1796300 +2 193.2000 0.6222700 +3 82.19000 0.2506700 S 1 - 1 30.5200000 1.0000000 +1 30.52 1.000000 S 1 - 1 13.2500000 1.0000000 +1 13.25 1.000000 S 1 - 1 4.5100000 1.0000000 +1 4.510 1.000000 S 1 - 1 1.8670000 1.0000000 +1 1.867 1.000000 S 1 - 1 0.3190000 1.0000000 +1 0.3190 1.000000 S 1 - 1 0.1120000 1.0000000 +1 0.1120 1.000000 P 3 - 1 2706.0000000 0.0221460 - 2 638.6000000 0.1818000 - 3 203.8000000 0.8615500 +1 2706.0 0.022146 +2 638.60 0.18180 +3 203.80 0.86155 P 3 - 1 75.9600000 0.3424300 - 2 31.0200000 0.5054100 - 3 13.0500000 0.2623700 +1 75.960 0.34243 +2 31.020 0.50541 +3 13.050 0.26237 P 3 - 1 13.0500000 0.0701630 - 2 6.9860000 0.3841900 - 3 3.2340000 0.6036800 +1 13.05 0.070163 +2 6.986 0.38419 +3 3.234 0.60368 P 1 - 1 1.4750000 1.0000000 +1 1.475000 1.000000 P 1 - 1 0.7275000 1.0000000 +1 0.727500 1.000000 P 1 - 1 0.2869000 1.0000000 +1 0.286900 1.000000 P 1 - 1 0.0967900 1.0000000 +1 0.096790 1.000000 D 4 - 1 99.0100000 0.0255960 - 2 28.4100000 0.1545900 - 3 9.8630000 0.4287800 - 4 3.5140000 0.5862000 +1 99.01 0.025596 +2 28.41 0.15459 +3 9.863 0.42878 +4 3.514 0.58620 D 1 - 1 1.1710000 1.0000000 +1 1.171000 1.000000 D 1 - 1 0.3050000 1.0000000 +1 0.305000 1.000000 BROMINE S 6 - 1 439700.0000000 0.0008130 - 2 66030.0000000 0.0062850 - 3 15140.0000000 0.0319200 - 4 4317.0000000 0.1288000 - 5 1414.0000000 0.3946000 - 6 523.9000000 0.5413000 +1 439700.0 0.0008130 +2 66030.00 0.0062850 +3 15140.00 0.0319200 +4 4317.000 0.1288000 +5 1414.000 0.3946000 +6 523.9000 0.5413000 S 3 - 1 523.9000000 0.1831000 - 2 207.7000000 0.6176000 - 3 86.5400000 0.2538000 +1 523.9000 0.1831 +2 207.7000 0.6176 +3 86.54000 0.2538 S 1 - 1 30.5200000 1.0000000 +1 30.52 1.000000 S 1 - 1 12.9800000 1.0000000 +1 12.98 1.000000 S 1 - 1 4.4120000 1.0000000 +1 4.412 1.000000 S 1 - 1 1.8620000 1.0000000 +1 1.862 1.000000 S 1 - 1 0.3932000 1.0000000 +1 0.3932 1.000000 S 1 - 1 0.1400000 1.0000000 +1 0.1400 1.000000 P 3 - 1 2957.0000000 0.0222600 - 2 700.3000000 0.1802000 - 3 224.6000000 0.8624000 +1 2957.000 0.02226 +2 700.3000 0.18020 +3 224.6000 0.86240 P 3 - 1 82.5900000 0.3440000 - 2 33.1900000 0.5071000 - 3 14.2000000 0.2590000 +1 82.59 0.3440 +2 33.19 0.5071 +3 14.20 0.2590 P 3 - 1 14.2000000 0.0796500 - 2 7.4380000 0.3734000 - 3 3.5260000 0.6049000 +1 14.20 0.07965 +2 7.438 0.3734 +3 3.526 0.6049 P 1 - 1 1.5950000 1.0000000 +1 1.595000 1.000000 P 1 - 1 0.8462000 1.0000000 +1 0.846200 1.000000 P 1 - 1 0.3186000 1.0000000 +1 0.318600 1.000000 P 1 - 1 0.1096000 1.0000000 +1 0.109600 1.000000 D 4 - 1 134.8000000 0.0183100 - 2 36.3900000 0.1350000 - 3 12.1600000 0.4261000 - 4 4.3410000 0.6043000 +1 134.8 0.01831 +2 36.39 0.13500 +3 12.16 0.42610 +4 4.341 0.60430 D 1 - 1 1.5350000 1.0000000 +1 1.535000 1.000000 D 1 - 1 0.4510000 1.0000000 +1 0.451000 1.000000 KRYPTON S 6 - 1 456200.0000000 0.0008111 - 2 68460.0000000 0.0062552 - 3 15650.0000000 0.0320220 - 4 4500.0000000 0.1254600 - 5 1497.0000000 0.3866600 - 6 550.5000000 0.5518800 +1 456200.0 0.0008111 +2 68460.00 0.0062552 +3 15650.00 0.0320220 +4 4500.000 0.1254600 +5 1497.000 0.3866600 +6 550.5000 0.5518800 S 3 - 1 550.5000000 0.1771100 - 2 218.2000000 0.6224800 - 3 92.9700000 0.2527900 +1 550.5000 0.1771100 +2 218.2000 0.6224800 +3 92.97000 0.2527900 S 1 - 1 34.5900000 1.0000000 +1 34.59 1.000000 S 1 - 1 15.1200000 1.0000000 +1 15.12 1.000000 S 1 - 1 5.3460000 1.0000000 +1 5.346 1.000000 S 1 - 1 2.2730000 1.0000000 +1 2.273 1.000000 S 1 - 1 0.4841000 1.0000000 +1 0.4841 1.000000 S 1 - 1 0.1849000 1.0000000 +1 0.1849 1.000000 P 3 - 1 3074.0000000 0.0219980 - 2 725.7000000 0.1810200 - 3 231.5000000 0.8622300 +1 3074.000 0.021998 +2 725.7000 0.181020 +3 231.5000 0.862230 P 3 - 1 86.4500000 0.3415500 - 2 35.5500000 0.5025500 - 3 15.1400000 0.2645300 +1 86.45000 0.341550 +2 35.55000 0.502550 +3 15.14000 0.264530 P 3 - 1 15.1400000 0.0716700 - 2 8.0310000 0.3970800 - 3 3.7990000 0.5876200 +1 15.14000 0.071670 +2 8.031000 0.39708 +3 3.799000 0.58762 P 1 - 1 1.8490000 1.0000000 +1 1.849000 1.000000 P 1 - 1 0.8676000 1.0000000 +1 0.867600 1.000000 P 1 - 1 0.3329000 1.0000000 +1 0.332900 1.000000 P 1 - 1 0.1199000 1.0000000 +1 0.119900 1.000000 D 4 - 1 122.5000000 0.0233770 - 2 35.3700000 0.1461000 - 3 12.3900000 0.4223000 - 4 4.4960000 0.5945200 +1 122.5000 0.023377 +2 35.37000 0.14610 +3 12.39000 0.42230 +4 4.496000 0.59452 D 1 - 1 1.5460000 1.0000000 +1 1.546000 1.000000 D 1 - 1 0.3950000 1.0000000 +1 0.395000 1.000000 IODINE S 5 - 1 444750.0000000 0.0008900 - 2 66127.0000000 0.0069400 - 3 14815.0000000 0.0360900 - 4 4144.9000000 0.1356800 - 5 1361.2000000 0.3387800 +1 444750.0 0.00089 +2 66127.00 0.00694 +3 14815.00 0.03609 +4 4144.900 0.13568 +5 1361.200 0.33878 S 2 - 1 508.4400000 0.4365900 - 2 209.5900000 0.1837500 +1 508.4400 0.43659 +2 209.5900 0.18375 S 1 - 1 81.9590000 1.0000000 +1 81.959 1.00000 S 1 - 1 36.8050000 1.0000000 +1 36.805 1.00000 S 1 - 1 13.4950000 1.0000000 +1 13.495 1.00000 S 1 - 1 6.8859000 1.0000000 +1 6.8859 1.00000 S 1 - 1 2.5520000 1.0000000 +1 2.5520 1.00000 S 1 - 1 1.2088000 1.0000000 +1 1.2088 1.00000 S 1 - 1 0.2734000 1.0000000 +1 0.2734 1.00000 S 1 - 1 0.1009000 1.0000000 +1 0.1009 1.00000 P 4 - 1 2953.6000000 0.0122100 - 2 712.6100000 0.0858700 - 3 236.7100000 0.2949300 - 4 92.6310000 0.4784900 +1 2953.600 0.01221 +2 712.6100 0.08587 +3 236.7100 0.29493 +4 92.63100 0.47849 P 1 - 1 39.7320000 1.0000000 +1 39.73200 1.00000 P 1 - 1 17.2730000 1.0000000 +1 17.27300 1.000000 P 1 - 1 7.9570000 1.0000000 +1 7.957000 1.000000 P 1 - 1 3.1529000 1.0000000 +1 3.152900 1.000000 P 1 - 1 1.3328000 1.0000000 +1 1.332800 1.000000 P 1 - 1 0.4947000 1.0000000 +1 0.494700 1.000000 P 1 - 1 0.2160000 1.0000000 +1 0.216000 1.000000 P 1 - 1 0.0829300 1.0000000 +1 0.082930 1.000000 D 3 - 1 261.9500000 0.0314400 - 2 76.7340000 0.1902800 - 3 27.5510000 0.4724700 +1 261.9500 0.03144 +2 76.73400 0.19028 +3 27.55100 0.47247 D 1 - 1 10.6060000 1.0000000 +1 10.60600 1.000000 D 1 - 1 3.4217000 1.0000000 +1 3.421700 1.000000 D 1 - 1 1.1370000 1.0000000 +1 1.137000 1.000000 D 1 - 1 0.3020000 1.0000000 - - +1 0.302000 1.000000 +$END \ No newline at end of file diff --git a/data/basis/6-311g b/data/basis/6-311g index a0c6baf8..1112b0cf 100644 --- a/data/basis/6-311g +++ b/data/basis/6-311g @@ -1,965 +1,978 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-311G +! Description: VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO +! Role: orbital +! Version: 0 (Data from the Original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN S 3 - 1 33.8650000 0.0254938 - 2 5.0947900 0.1903730 - 3 1.1587900 0.8521610 +1 33.86500 0.0254938 +2 5.094790 0.190373 +3 1.158790 0.852161 S 1 - 1 0.3258400 1.0000000 +1 0.325840 1.000000 S 1 - 1 0.1027410 1.0000000 +1 0.102741 1.000000 HELIUM S 3 - 1 98.1243000 0.0287452 - 2 14.7689000 0.2080610 - 3 3.3188300 0.8376350 +1 98.12430 0.0287452 +2 14.76890 0.208061 +3 3.318830 0.837635 S 1 - 1 0.8740470 1.0000000 +1 0.874047 1.000000 S 1 - 1 0.2445640 1.0000000 +1 0.244564 1.000000 LITHIUM S 6 - 1 900.4600000 0.00228704 - 2 134.4330000 0.0176350 - 3 30.4365000 0.0873434 - 4 8.6263900 0.2809770 - 5 2.4833200 0.6587410 - 6 0.3031790 0.1187120 +1 900.4600 0.00228704 +2 134.4330 0.0176350 +3 30.43650 0.0873434 +4 8.626390 0.2809770 +5 2.483320 0.6587410 +6 0.303179 0.118712 S 3 - 1 4.8689000 0.0933293 - 2 0.8569240 0.9430450 - 3 0.2432270 -0.0027983 +1 4.868900 0.0933293 +2 0.856924 0.9430450 +3 0.243227 -0.00279827 +S 1 +1 0.0635070 1.000000 +S 1 +1 0.0243683 1.000000 P 3 - 1 4.8689000 0.0327661 - 2 0.8569240 0.1597920 - 3 0.2432270 0.8856670 -S 1 - 1 0.0635070 1.0000000 +1 4.868900 0.0327661 +2 0.856924 0.1597920 +3 0.243227 0.8856670 P 1 - 1 0.0635070 1.0000000 -S 1 - 1 0.0243683 1.0000000 +1 0.0635070 1.000000 P 1 - 1 0.0243683 1.0000000 +1 0.0243683 1.000000 BERYLLIUM S 6 - 1 1682.8000000 0.00228574 - 2 251.7150000 0.0175938 - 3 57.4116000 0.0863315 - 4 16.5171000 0.2818350 - 5 4.8536400 0.6405940 - 6 0.6268630 0.1444670 +1 1682.800 0.00228574 +2 251.7150 0.0175938 +3 57.41160 0.0863315 +4 16.51710 0.2818350 +5 4.853640 0.6405940 +6 0.626863 0.1444670 S 3 - 1 8.3093800 0.1086210 - 2 1.7407500 0.9273010 - 3 0.4858160 -0.0029717 +1 8.309380 0.108621 +2 1.740750 0.927301 +3 0.485816 -0.00297169 +S 1 +1 0.163613 1.000000 +S 1 +1 0.0567285 1.000000 P 3 - 1 8.3093800 0.0361344 - 2 1.7407500 0.2169580 - 3 0.4858160 0.8418390 -S 1 - 1 0.1636130 1.0000000 +1 8.309380 0.0361344 +2 1.740750 0.216958 +3 0.485816 0.841839 P 1 - 1 0.1636130 1.0000000 -S 1 - 1 0.0567285 1.0000000 +1 0.163613 1.000000 P 1 - 1 0.0567285 1.0000000 +1 0.0567285 1.000000 BORON S 6 - 1 2858.8900000 0.00215375 - 2 428.1400000 0.0165823 - 3 97.5282000 0.0821870 - 4 27.9693000 0.2766180 - 5 8.2157700 0.6293160 - 6 1.1127800 0.1737700 +1 2858.890 0.00215375 +2 428.1400 0.0165823 +3 97.52820 0.0821870 +4 27.96930 0.2766180 +5 8.215770 0.6293160 +6 1.112780 0.1737700 S 3 - 1 13.2415000 0.1174430 - 2 3.0016600 0.9180020 - 3 0.9128560 -0.0026510 +1 13.24150 0.117443 +2 3.001660 0.918002 +3 0.912856 -0.00265105 +S 1 +1 0.315454 1.000000 +S 1 +1 0.0988563 1.000000 P 3 - 1 13.2415000 0.0418100 - 2 3.0016600 0.2365750 - 3 0.9128560 0.8162140 -S 1 - 1 0.3154540 1.0000000 +1 13.24150 0.0418100 +2 3.001660 0.236575 +3 0.912856 0.816214 P 1 - 1 0.3154540 1.0000000 -S 1 - 1 0.0988563 1.0000000 +1 0.315454 1.000000 P 1 - 1 0.0988563 1.0000000 +1 0.0988563 1.000000 CARBON S 6 - 1 4563.2400000 0.00196665 - 2 682.0240000 0.0152306 - 3 154.9730000 0.0761269 - 4 44.4553000 0.2608010 - 5 13.0290000 0.6164620 - 6 1.8277300 0.2210060 +1 4563.240 0.00196665 +2 682.0240 0.0152306 +3 154.9730 0.0761269 +4 44.45530 0.2608010 +5 13.02900 0.6164620 +6 1.827730 0.2210060 S 3 - 1 20.9642000 0.1146600 - 2 4.8033100 0.9199990 - 3 1.4593300 -0.0030307 +1 20.96420 0.114660 +2 4.803310 0.919999 +3 1.459330 -0.00303068 +S 1 +1 0.4834560 1.000000 +S 1 +1 0.1455850 1.000000 P 3 - 1 20.9642000 0.0402487 - 2 4.8033100 0.2375940 - 3 1.4593300 0.8158540 -S 1 - 1 0.4834560 1.0000000 +1 20.96420 0.0402487 +2 4.803310 0.237594 +3 1.459330 0.815854 P 1 - 1 0.4834560 1.0000000 -S 1 - 1 0.1455850 1.0000000 +1 0.4834560 1.000000 P 1 - 1 0.1455850 1.0000000 +1 0.1455850 1.000000 NITROGEN S 6 - 1 6293.4800000 0.00196979 - 2 949.0440000 0.0149613 - 3 218.7760000 0.0735006 - 4 63.6916000 0.2489370 - 5 18.8282000 0.6024600 - 6 2.7202300 0.2562020 +1 6293.480 0.00196979 +2 949.0440 0.0149613 +3 218.7760 0.0735006 +4 63.69160 0.2489370 +5 18.82820 0.6024600 +6 2.720230 0.2562020 S 3 - 1 30.6331000 0.1119060 - 2 7.0261400 0.9216660 - 3 2.1120500 -0.0025692 +1 30.63310 0.111906 +2 7.026140 0.921666 +3 2.112050 -0.00256919 +S 1 +1 0.684009 1.000000 +S 1 +1 0.200878 1.000000 P 3 - 1 30.6331000 0.0383119 - 2 7.0261400 0.2374030 - 3 2.1120500 0.8175920 -S 1 - 1 0.6840090 1.0000000 +1 30.63310 0.0383119 +2 7.026140 0.237403 +3 2.112050 0.817592 P 1 - 1 0.6840090 1.0000000 -S 1 - 1 0.2008780 1.0000000 +1 0.684009 1.000000 P 1 - 1 0.2008780 1.0000000 +1 0.200878 1.000000 OXYGEN S 6 - 1 8588.5000000 0.00189515 - 2 1297.2300000 0.0143859 - 3 299.2960000 0.0707320 - 4 87.3771000 0.2400010 - 5 25.6789000 0.5947970 - 6 3.7400400 0.2808020 +1 8588.500 0.00189515 +2 1297.230 0.0143859 +3 299.2960 0.0707320 +4 87.37710 0.2400010 +5 25.67890 0.5947970 +6 3.740040 0.2808020 S 3 - 1 42.1175000 0.1138890 - 2 9.6283700 0.9208110 - 3 2.8533200 -0.0032745 +1 42.11750 0.113889 +2 9.628370 0.920811 +3 2.853320 -0.00327447 +S 1 +1 0.905661 1.000000 +S 1 +1 0.255611 1.000000 P 3 - 1 42.1175000 0.0365114 - 2 9.6283700 0.2371530 - 3 2.8533200 0.8197020 -S 1 - 1 0.9056610 1.0000000 +1 42.11750 0.0365114 +2 9.628370 0.237153 +3 2.853320 0.819702 P 1 - 1 0.9056610 1.0000000 -S 1 - 1 0.2556110 1.0000000 +1 0.905661 1.000000 P 1 - 1 0.2556110 1.0000000 +1 0.255611 1.000000 FLUORINE S 6 - 1 11427.1000000 0.00180093 - 2 1722.3500000 0.0137419 - 3 395.7460000 0.0681334 - 4 115.1390000 0.2333250 - 5 33.6026000 0.5890860 - 6 4.9190100 0.2995050 +1 11427.10 0.00180093 +2 1722.350 0.0137419 +3 395.7460 0.0681334 +4 115.1390 0.2333250 +5 33.60260 0.5890860 +6 4.919010 0.2995050 S 3 - 1 55.4441000 0.1145360 - 2 12.6323000 0.9205120 - 3 3.7175600 -0.0033780 +1 55.44410 0.114536 +2 12.63230 0.920512 +3 3.717560 -0.00337804 +S 1 +1 1.165450 1.000000 +S 1 +1 0.321892 1.000000 P 3 - 1 55.4441000 0.0354609 - 2 12.6323000 0.2374510 - 3 3.7175600 0.8204580 -S 1 - 1 1.1654500 1.0000000 +1 55.44410 0.0354609 +2 12.63230 0.237451 +3 3.717560 0.820458 P 1 - 1 1.1654500 1.0000000 -S 1 - 1 0.3218920 1.0000000 +1 1.165450 1.000000 P 1 - 1 0.3218920 1.0000000 +1 0.321892 1.000000 NEON S 6 - 1 13995.7000000 0.00183276 - 2 2117.1000000 0.0138827 - 3 490.4250000 0.0680687 - 4 143.8330000 0.2313280 - 5 41.9265000 0.5858900 - 6 6.1568400 0.3058830 +1 13995.70 0.00183276 +2 2117.100 0.0138827 +3 490.4250 0.0680687 +4 143.8330 0.2313280 +5 41.92650 0.5858900 +6 6.156840 0.3058830 S 3 - 1 69.1211000 0.1191490 - 2 15.8350000 0.9173750 - 3 4.6732600 -0.0040584 +1 69.12110 0.1191490 +2 15.83500 0.9173750 +3 4.673260 -0.00405839 +S 1 +1 1.457560 1.000000 +S 1 +1 0.397057 1.000000 P 3 - 1 69.1211000 0.0356574 - 2 15.8350000 0.2394770 - 3 4.6732600 0.8184610 -S 1 - 1 1.4575600 1.0000000 +1 69.12110 0.0356574 +2 15.83500 0.2394770 +3 4.673260 0.8184610 P 1 - 1 1.4575600 1.0000000 -S 1 - 1 0.3970570 1.0000000 +1 1.457560 1.000000 P 1 - 1 0.3970570 1.0000000 +1 0.397057 1.000000 SODIUM S 6 - 1 36166.4000000 0.0010320 - 2 5372.5800000 0.0080710 - 3 1213.2100000 0.0421290 - 4 339.6230000 0.1697890 - 5 109.5530000 0.5146210 - 6 38.7773000 0.3798170 +1 36166.4 0.001032 +2 5372.58 0.008071 +3 1213.21 0.042129 +4 339.623 0.169789 +5 109.553 0.514621 +6 38.7773 0.379817 S 3 - 1 38.7773000 0.3747620 - 2 14.5759000 0.5757690 - 3 5.2699300 0.1129330 +1 38.7773 0.374762 +2 14.5759 0.575769 +3 5.26993 0.112933 S 1 - 1 1.8277700 1.0000000 +1 1.82777 1.000000 S 1 - 1 0.6199480 1.0000000 +1 0.619948 1.000000 S 1 - 1 0.0572400 1.0000000 +1 0.057240 1.000000 S 1 - 1 0.0240480 1.0000000 +1 0.024048 1.000000 P 4 - 1 144.6450000 0.0114850 - 2 33.9074000 0.0823830 - 3 10.6285000 0.3196580 - 4 3.8238900 0.7012950 +1 144.645 0.011485 +2 33.9074 0.082383 +3 10.6285 0.319658 +4 3.82389 0.701295 P 2 - 1 1.4442900 0.6385060 - 2 0.5526210 0.4253650 +1 1.44429 0.638506 +2 0.552621 0.425365 P 1 - 1 0.1887200 1.0000000 +1 0.188720 1.000000 P 1 - 1 0.0465010 1.0000000 +1 0.046501 1.000000 P 1 - 1 0.0162850 1.0000000 +1 0.016285 1.000000 MAGNESIUM S 6 - 1 43866.5000000 0.0009180 - 2 6605.3700000 0.0070470 - 3 1513.2600000 0.0359410 - 4 432.3170000 0.1414610 - 5 142.1490000 0.4267640 - 6 51.3983000 0.4979750 +1 43866.5 0.000918 +2 6605.37 0.007047 +3 1513.26 0.035941 +4 432.317 0.141461 +5 142.149 0.426764 +6 51.3983 0.497975 S 3 - 1 51.3983000 0.2513550 - 2 19.9196000 0.6186710 - 3 8.0247400 0.1884170 +1 51.3983 0.251355 +2 19.9196 0.618671 +3 8.02474 0.188417 S 1 - 1 2.5081700 1.0000000 +1 2.50817 1.000000 S 1 - 1 0.8715310 1.0000000 +1 0.871531 1.000000 S 1 - 1 0.1081880 1.0000000 +1 0.108188 1.000000 S 1 - 1 0.0401300 1.0000000 +1 0.040130 1.000000 P 4 - 1 193.8540000 0.0101880 - 2 45.4420000 0.0753600 - 3 14.1864000 0.3074190 - 4 5.0575100 0.7175750 +1 193.854 0.010188 +2 45.4420 0.075360 +3 14.1864 0.307419 +4 5.05751 0.717575 P 2 - 1 1.8886100 0.6673390 - 2 0.7226520 0.3946490 +1 1.888610 0.667339 +2 0.722652 0.394649 P 1 - 1 0.2364170 1.0000000 +1 0.236417 1.000000 P 1 - 1 0.0933580 1.0000000 +1 0.093358 1.000000 P 1 - 1 0.0348090 1.0000000 +1 0.034809 1.000000 ALUMINUM S 6 - 1 54866.4890000 0.0008390 - 2 8211.7665000 0.0065270 - 3 1866.1761000 0.0336660 - 4 531.1293400 0.1329020 - 5 175.1179700 0.4012660 - 6 64.0055000 0.5313380 +1 54866.489 0.000839 +2 8211.7665 0.006527 +3 1866.1761 0.033666 +4 531.12934 0.132902 +5 175.11797 0.401266 +6 64.005500 0.531338 S 3 - 1 64.0055000 0.2023050 - 2 25.2925070 0.6247900 - 3 10.5349100 0.2274390 +1 64.005500 0.202305 +2 25.292507 0.624790 +3 10.534910 0.227439 S 1 - 1 3.2067110 1.0000000 +1 3.2067110 1.000000 S 1 - 1 1.1525550 1.0000000 +1 1.152555 1.000000 S 1 - 1 0.1766780 1.0000000 +1 0.1766780 1.000000 S 1 - 1 0.0652370 1.0000000 +1 0.0652370 1.000000 P 4 - 1 259.2836200 0.0094480 - 2 61.0768700 0.0709740 - 3 19.3032370 0.2956360 - 4 7.0108820 0.7282190 +1 259.28362 0.009448 +2 61.076870 0.070974 +3 19.303237 0.295636 +4 7.0108820 0.728219 P 2 - 1 2.6738650 0.6444670 - 2 1.0365960 0.4174130 +1 2.6738650 0.644467 +2 1.0365960 0.417413 P 1 - 1 0.3168190 1.0000000 +1 0.3168190 1.000000 P 1 - 1 0.1142570 1.0000000 +1 0.1142570 1.000000 P 1 - 1 0.0413970 1.0000000 +1 0.041397 1.000000 SILICON S 6 - 1 69379.2300000 0.0007570 - 2 10354.9400000 0.0059320 - 3 2333.8796000 0.0310880 - 4 657.1429500 0.1249670 - 5 214.3011300 0.3868970 - 6 77.6291680 0.5548880 +1 69379.230 0.000757 +2 10354.940 0.005932 +3 2333.8796 0.031088 +4 657.14295 0.124967 +5 214.30113 0.386897 +6 77.629168 0.554888 S 3 - 1 77.6291680 0.1778810 - 2 30.6308070 0.6277650 - 3 12.8012950 0.2476230 +1 77.629168 0.177881 +2 30.630807 0.627765 +3 12.801295 0.247623 S 1 - 1 3.9268660 1.0000000 +1 3.9268660 1.000000 S 1 - 1 1.4523430 1.0000000 +1 1.4523430 1.000000 S 1 - 1 0.2562340 1.0000000 +1 0.256234 1.000000 S 1 - 1 0.0942790 1.0000000 +1 0.094279 1.000000 P 4 - 1 335.4831900 0.0088660 - 2 78.9003660 0.0682990 - 3 24.9881500 0.2909580 - 4 9.2197110 0.7321170 +1 335.48319 0.008866 +2 78.900366 0.068299 +3 24.988150 0.290958 +4 9.2197110 0.732117 P 2 - 1 3.6211400 0.6198790 - 2 1.4513100 0.4391480 +1 3.6211400 0.619879 +2 1.4513100 0.439148 P 1 - 1 0.5049770 1.0000000 +1 0.504977 1.000000 P 1 - 1 0.1863170 1.0000000 +1 0.186317 1.000000 P 1 - 1 0.0654320 1.0000000 +1 0.065432 1.000000 PHOSPHORUS S 6 - 1 77492.4000000 0.0007810 - 2 11605.8000000 0.0060680 - 3 2645.9600000 0.0311600 - 4 754.9760000 0.1234310 - 5 248.7550000 0.3782090 - 6 91.1565000 0.5632620 +1 77492.4 0.000781 +2 11605.8 0.006068 +3 2645.96 0.031160 +4 754.976 0.123431 +5 248.755 0.378209 +6 91.1565 0.563262 S 3 - 1 91.1565000 0.1602550 - 2 36.2257000 0.6276470 - 3 15.2113000 0.2638490 +1 91.1565 0.160255 +2 36.2257 0.627647 +3 15.2113 0.263849 S 1 - 1 4.7941700 1.0000000 +1 4.79417 1.000000 S 1 - 1 1.8079300 1.0000000 +1 1.80793 1.000000 S 1 - 1 0.3568160 1.0000000 +1 0.356816 1.000000 S 1 - 1 0.1147830 1.0000000 +1 0.114783 1.000000 P 4 - 1 384.8430000 0.0092060 - 2 90.5521000 0.0698740 - 3 29.1339000 0.2924700 - 4 10.8862000 0.7281030 +1 384.843 0.009206 +2 90.5521 0.069874 +3 29.1339 0.292470 +4 10.8862 0.728103 P 2 - 1 4.3525900 0.6283490 - 2 1.7770600 0.4280440 +1 4.35259 0.628349 +2 1.77706 0.428044 P 1 - 1 0.6970050 1.0000000 +1 0.697005 1.000000 P 1 - 1 0.2535320 1.0000000 +1 0.253532 1.000000 P 1 - 1 0.0684930 1.0000000 +1 0.068493 1.000000 SULFUR S 6 - 1 93413.4000000 0.0007430 - 2 13961.7000000 0.0057930 - 3 3169.9100000 0.0299540 - 4 902.4560000 0.1190280 - 5 297.1580000 0.3684320 - 6 108.7020000 0.5772990 +1 93413.4 0.000743 +2 13961.7 0.005793 +3 3169.91 0.029954 +4 902.456 0.119028 +5 297.158 0.368432 +6 108.702 0.577299 S 3 - 1 108.7020000 0.1431860 - 2 43.1553000 0.6244650 - 3 18.1079000 0.2833660 +1 108.702 0.143186 +2 43.1553 0.624465 +3 18.1079 0.283366 S 1 - 1 5.5600900 1.0000000 +1 5.56009 1.000000 S 1 - 1 2.1318300 1.0000000 +1 2.13183 1.000000 S 1 - 1 0.4204030 1.0000000 +1 0.420403 1.000000 S 1 - 1 0.1360450 1.0000000 +1 0.136045 1.000000 P 4 - 1 495.0400000 0.0083090 - 2 117.2210000 0.0640240 - 3 37.7749000 0.2776140 - 4 14.0584000 0.7450760 +1 495.040 0.008309 +2 117.221 0.064024 +3 37.7749 0.277614 +4 14.0584 0.745076 P 2 - 1 5.5657400 0.6137120 - 2 2.2629700 0.4438180 +1 5.56574 0.613712 +2 2.26297 0.443818 P 1 - 1 0.8079940 1.0000000 +1 0.807994 1.000000 P 1 - 1 0.2774600 1.0000000 +1 0.277460 1.000000 P 1 - 1 0.0771410 1.0000000 +1 0.077141 1.000000 CHLORINE S 6 - 1 105819.0000000 0.0007380 - 2 15872.0000000 0.0057180 - 3 3619.6500000 0.0294950 - 4 1030.8000000 0.1172860 - 5 339.9080000 0.3629490 - 6 124.5380000 0.5841490 +1 105819.0 0.000738 +2 15872.00 0.005718 +3 3619.650 0.029495 +4 1030.800 0.117286 +5 339.9080 0.362949 +6 124.5380 0.584149 S 3 - 1 124.5380000 0.1341770 - 2 49.5135000 0.6242500 - 3 20.8056000 0.2917560 +1 124.5380 0.134177 +2 49.51350 0.624250 +3 20.80560 0.291756 S 1 - 1 6.5834600 1.0000000 +1 6.583460 1.000000 S 1 - 1 2.5646800 1.0000000 +1 2.564680 1.000000 S 1 - 1 0.5597630 1.0000000 +1 0.559763 1.000000 S 1 - 1 0.1832730 1.0000000 +1 0.183273 1.000000 P 5 - 1 589.7760000 0.0023910 - 2 139.8490000 0.0185040 - 3 45.1413000 0.0813770 - 4 16.8733000 0.2215520 - 5 6.7411000 0.7725690 +1 589.7760 0.002391 +2 139.8490 0.018504 +3 45.14130 0.081377 +4 16.87330 0.221552 +5 6.741100 0.772569 P 2 - 1 6.7411000 -1.5722440 - 2 2.7715200 0.9923890 +1 6.741100 -1.572244 +2 2.771520 0.992389 P 1 - 1 1.0238700 1.0000000 +1 1.023870 1.000000 P 1 - 1 0.3813680 1.0000000 +1 0.381368 1.000000 P 1 - 1 0.1094370 1.0000000 +1 0.109437 1.000000 ARGON S 6 - 1 118022.3800000 0.0007470 - 2 17683.5410000 0.0057900 - 3 4027.7657000 0.0299190 - 4 1145.3977000 0.1192060 - 5 377.1637500 0.3690280 - 6 138.1596900 0.5764590 +1 118022.38 0.000747 +2 17683.541 0.005790 +3 4027.7657 0.029919 +4 1145.3977 0.119206 +5 377.16375 0.369028 +6 138.15969 0.576459 S 3 - 1 138.1596900 0.1439270 - 2 54.9891170 0.6229380 - 3 23.1706670 0.2839640 +1 138.15969 0.143927 +2 54.989117 0.622938 +3 23.170667 0.283964 S 1 - 1 7.3778600 1.0000000 +1 7.3778600 1.000000 S 1 - 1 2.9236880 1.0000000 +1 2.9236880 1.000000 S 1 - 1 0.6504050 1.0000000 +1 0.6504050 1.000000 S 1 - 1 0.2328250 1.0000000 +1 0.2328250 1.000000 P 5 - 1 663.0620100 0.0030820 - 2 157.0928100 0.0241650 - 3 50.2311000 0.1082230 - 4 18.6353450 0.2941920 - 5 7.4465370 0.6878620 +1 663.06201 0.003082 +2 157.09281 0.024165 +3 50.231100 0.108223 +4 18.635345 0.294192 +5 7.4465370 0.687862 P 2 - 1 7.4465370 -0.1214482 - 2 3.0956980 0.1632370 +1 7.4465370 -0.1214482 +2 3.0956980 0.1632370 P 1 - 1 1.1064630 1.0000000 +1 1.1064630 1.000000 P 1 - 1 0.4156010 1.0000000 +1 0.4156010 1.000000 P 1 - 1 0.1454490 1.0000000 +1 0.1454490 1.000000 POTASSIUM S 6 - 1 182594.0000000 0.000227747 - 2 27369.0000000 0.00176640 - 3 6229.1700000 0.00919497 - 4 1764.5800000 0.03745510 - 5 577.0510000 0.12204500 - 6 210.2490000 0.29899000 +1 182594. 0.000227747 +2 27369.0 0.00176640 +3 6229.17 0.00919497 +4 1764.58 0.03745510 +5 577.051 0.12204500 +6 210.249 0.29899000 S 2 - 1 82.6178000 0.4051470 - 2 33.2332000 0.2925320 +1 82.6178 0.405147 +2 33.2332 0.292532 S 1 - 1 8.1064900 1.0000000 +1 8.10649 1.000000 S 1 - 1 3.3340300 1.0000000 +1 3.33403 1.000000 S 1 - 1 0.8455440 1.0000000 +1 0.845544 1.000000 S 1 - 1 0.3282160 1.0000000 +1 0.3282160 1.000000 S 1 - 1 0.0364035 1.0000000 +1 0.0364035 1.000000 S 1 - 1 0.0176463 1.0000000 +1 0.0176463 1.000000 P 3 - 1 891.0540000 0.00218429 - 2 211.0160000 0.0175891 - 3 67.6714000 0.0817775 +1 891.054 0.00218429 +2 211.016 0.0175891 +3 67.6714 0.0817775 P 3 - 1 25.2715000 0.2456560 - 2 10.1390000 0.4339840 - 3 4.2018600 0.3623770 +1 25.2715 0.245656 +2 10.1390 0.433984 +3 4.20186 0.362377 P 1 - 1 1.6250700 1.0000000 +1 1.62507 1.000000 P 1 - 1 0.6437700 1.0000000 +1 0.64377 1.000000 P 1 - 1 0.2461300 1.0000000 +1 0.24613 1.000000 P 1 - 1 0.0454400 1.0000000 +1 0.04544 1.000000 P 1 - 1 0.0161600 1.0000000 +1 0.01616 1.000000 D 3 - 1 13.3700000 0.0316016 - 2 3.4210000 0.1568790 - 3 1.0630000 0.3905820 +1 13.37 0.0316016 +2 3.421 0.156879 +3 1.063 0.390582 CALCIUM S 6 - 1 202699.0000000 0.000222964 - 2 30382.5000000 0.00172932 - 3 6915.0800000 0.00900226 - 4 1959.0200000 0.0366699 - 5 640.9360000 0.1194100 - 6 233.9770000 0.2918250 +1 202699. 0.000222964 +2 30382.5 0.00172932 +3 6915.08 0.00900226 +4 1959.02 0.0366699 +5 640.936 0.119410 +6 233.977 0.291825 S 2 - 1 92.2892000 0.4044150 - 2 37.2545000 0.2963130 +1 92.2892 0.404415 +2 37.2545 0.296313 S 1 - 1 9.1319800 1.0000000 +1 9.13198 1.000000 S 1 - 1 3.8177900 1.0000000 +1 3.81779 1.000000 S 1 - 1 1.0493500 1.0000000 +1 1.04935 1.000000 S 1 - 1 0.4286600 1.0000000 +1 0.428660 1.000000 S 1 - 1 0.0628226 1.0000000 +1 0.0628226 1.000000 S 1 - 1 0.0260162 1.0000000 +1 0.0260162 1.000000 P 3 - 1 1019.7600000 0.00205986 - 2 241.5960000 0.01665010 - 3 77.6370000 0.07776460 +1 1019.76 0.00205986 +2 241.596 0.01665010 +3 77.6370 0.07776460 P 3 - 1 29.1154000 0.2418060 - 2 11.7626000 0.4325780 - 3 4.9228900 0.3673250 +1 29.1154 0.241806 +2 11.7626 0.432578 +3 4.92289 0.367325 P 1 - 1 1.9064500 1.0000000 +1 1.90645 1.000000 P 1 - 1 0.7369000 1.0000000 +1 0.73690 1.000000 P 1 - 1 0.2764200 1.0000000 +1 0.27642 1.000000 P 1 - 1 0.0602700 1.0000000 +1 0.06027 1.000000 P 1 - 1 0.0179100 1.0000000 +1 0.01791 1.000000 D 3 - 1 15.0800000 0.0368947 - 2 3.9260000 0.1778200 - 3 1.2330000 0.4255130 +1 15.08 0.0368947 +2 3.926 0.1778200 +3 1.233 0.4255130 GALLIUM S 6 - 1 333800.0000000 0.00083805 - 2 50100.0000000 0.00624660 - 3 11510.0000000 0.03202800 - 4 3292.0000000 0.12709000 - 5 1089.0000000 0.39092000 - 6 401.0000000 0.54643000 +1 333800.0 0.00083805 +2 50100.00 0.00624660 +3 11510.00 0.03202800 +4 3292.000 0.12709000 +5 1089.000 0.39092000 +6 401.0000 0.54643000 S 3 - 1 401.0000000 0.1807800 - 2 159.3000000 0.6223900 - 3 67.5900000 0.2495300 +1 401.0 0.18078 +2 159.3 0.62239 +3 67.59 0.24953 S 1 - 1 24.8900000 1.0000000 +1 24.89 1.000000 S 1 - 1 10.6800000 1.0000000 +1 10.68 1.000000 S 1 - 1 3.3860000 1.0000000 +1 3.386 1.000000 S 1 - 1 1.3310000 1.0000000 +1 1.331 1.000000 S 1 - 1 0.1853000 1.0000000 +1 0.1853 1.000000 S 1 - 1 0.0662100 1.0000000 +1 0.06621 1.000000 P 3 - 1 2181.0000000 0.0225650 - 2 515.4000000 0.1836300 - 3 164.8000000 0.8598400 +1 2181.0 0.022565 +2 515.40 0.18363 +3 164.80 0.85984 P 3 - 1 61.4000000 0.3434500 - 2 24.9800000 0.5056100 - 3 10.4400000 0.2622400 +1 61.40 0.34345 +2 24.98 0.50561 +3 10.44 0.26224 P 3 - 1 10.4400000 0.0641300 - 2 5.5890000 0.3788400 - 3 2.5170000 0.6166900 +1 10.44 0.064130 +2 5.589 0.37884 +3 2.517 0.61669 P 1 - 1 1.0530000 1.0000000 +1 1.053000 1.000000 P 1 - 1 0.2915000 1.0000000 +1 0.291500 1.000000 P 1 - 1 0.1210000 1.0000000 +1 0.121000 1.000000 P 1 - 1 0.0399000 1.0000000 +1 0.039900 1.000000 D 4 - 1 67.1400000 0.0309570 - 2 18.9400000 0.1748000 - 3 6.4260000 0.4434600 - 4 2.1900000 0.5670200 +1 67.14 0.030957 +2 18.94 0.17480 +3 6.426 0.44346 +4 2.190 0.56702 D 1 - 1 0.6725000 1.0000000 +1 0.672500 1.000000 GERMANIUM S 6 - 1 357500.0000000 0.00083898 - 2 53670.0000000 0.00626350 - 3 12300.0000000 0.03203600 - 4 3512.0000000 0.12751000 - 5 1161.0000000 0.39165000 - 6 428.0000000 0.54528000 +1 357500.0 0.00083898 +2 53670.00 0.00626350 +3 12300.00 0.03203600 +4 3512.000 0.12751000 +5 1161.000 0.39165000 +6 428.0000 0.54528000 S 3 - 1 428.0000000 0.1816000 - 2 170.0000000 0.6224800 - 3 72.0600000 0.2487200 +1 428.0000 0.18160 +2 170.0000 0.62248 +3 72.06000 0.24872 S 1 - 1 26.6900000 1.0000000 +1 26.69 1.000000 S 1 - 1 11.5000000 1.0000000 +1 11.50 1.000000 S 1 - 1 3.7420000 1.0000000 +1 3.742 1.000000 S 1 - 1 1.4990000 1.0000000 +1 1.499 1.000000 S 1 - 1 0.2292000 1.0000000 +1 0.2292 1.000000 S 1 - 1 0.0867500 1.0000000 +1 0.08675 1.000000 P 3 - 1 2345.0000000 0.0225140 - 2 554.2000000 0.1833500 - 3 177.3000000 0.8600300 +1 2345.0 0.022514 +2 554.20 0.18335 +3 177.30 0.86003 P 3 - 1 66.1300000 0.3430600 - 2 26.9000000 0.5065200 - 3 11.2600000 0.2614100 +1 66.130 0.34306 +2 26.900 0.50652 +3 11.260 0.26141 P 3 - 1 11.2600000 0.0672460 - 2 6.1160000 0.3723800 - 3 2.8190000 0.6176300 +1 11.26 0.067246 +2 6.116 0.37238 +3 2.819 0.61763 P 1 - 1 1.2110000 1.0000000 +1 1.211000 1.000000 P 1 - 1 0.3568000 1.0000000 +1 0.356800 1.000000 P 1 - 1 0.1621000 1.0000000 +1 0.162100 1.000000 P 1 - 1 0.0608400 1.0000000 +1 0.060840 1.000000 D 4 - 1 74.8400000 0.0303900 - 2 21.2300000 0.1731900 - 3 7.2970000 0.4409000 - 4 2.5490000 0.5653200 +1 74.84 0.030390 +2 21.23 0.173190 +3 7.297 0.440900 +4 2.549 0.565320 D 1 - 1 0.8165000 1.0000000 +1 0.816500 1.000000 ARSENIC S 6 - 1 381200.0000000 0.00083327 - 2 57240.0000000 0.00621980 - 3 13110.0000000 0.03203000 - 4 3743.0000000 0.12729000 - 5 1238.0000000 0.39132000 - 6 456.3000000 0.54581000 +1 381200.0 0.00083327 +2 57240.00 0.00621980 +3 13110.00 0.03203000 +4 3743.000 0.12729000 +5 1238.000 0.39132000 +6 456.3000 0.54581000 S 3 - 1 456.3000000 0.1809700 - 2 181.4000000 0.6218000 - 3 77.0700000 0.2498800 +1 456.3 0.18097 +2 181.4 0.62180 +3 77.07 0.24988 S 1 - 1 28.5700000 1.0000000 +1 28.57 1.000000 S 1 - 1 12.3600000 1.0000000 +1 12.36 1.000000 S 1 - 1 4.1170000 1.0000000 +1 4.117 1.000000 S 1 - 1 1.6780000 1.0000000 +1 1.678 1.000000 S 1 - 1 0.2761000 1.0000000 +1 0.2761 1.000000 S 1 - 1 0.1105000 1.0000000 +1 0.1105 1.000000 P 3 - 1 2528.0000000 0.0222710 - 2 597.3000000 0.1819900 - 3 190.7000000 0.8613300 +1 2528.0 0.022271 +2 597.30 0.181990 +3 190.70 0.861330 P 3 - 1 70.9600000 0.3433800 - 2 28.8900000 0.5059800 - 3 12.1300000 0.2612800 +1 70.960 0.34338 +2 28.890 0.50598 +3 12.130 0.26128 P 3 - 1 12.1300000 0.0685360 - 2 6.5330000 0.3828200 - 3 3.0280000 0.6059900 +1 12.13 0.068536 +2 6.533 0.38282 +3 3.028 0.60599 P 1 - 1 1.3440000 1.0000000 +1 1.344000 1.000000 P 1 - 1 0.5823000 1.0000000 +1 0.582300 1.000000 P 1 - 1 0.2558000 1.0000000 +1 0.255800 1.000000 P 1 - 1 0.0865100 1.0000000 +1 0.086510 1.000000 D 4 - 1 86.0500000 0.0279890 - 2 24.4900000 0.1650200 - 3 8.4420000 0.4373600 - 4 2.9810000 0.5725500 +1 86.05 0.027989 +2 24.49 0.16502 +3 8.442 0.43736 +4 2.981 0.57255 D 1 - 1 0.9790000 1.0000000 +1 0.979000 1.000000 SELENIUM S 6 - 1 405400.0000000 0.0008310 - 2 60850.0000000 0.0062331 - 3 13910.0000000 0.0320710 - 4 3989.0000000 0.1263600 - 5 1324.0000000 0.3889900 - 6 487.0000000 0.5488800 +1 405400.0 0.0008310 +2 60850.00 0.0062331 +3 13910.00 0.0320710 +4 3989.000 0.1263600 +5 1324.000 0.3889900 +6 487.0000 0.5488800 S 3 - 1 487.0000000 0.1796300 - 2 193.2000000 0.6222700 - 3 82.1900000 0.2506700 +1 487.0000 0.1796300 +2 193.2000 0.6222700 +3 82.19000 0.2506700 S 1 - 1 30.5200000 1.0000000 +1 30.52 1.000000 S 1 - 1 13.2500000 1.0000000 +1 13.25 1.000000 S 1 - 1 4.5100000 1.0000000 +1 4.510 1.000000 S 1 - 1 1.8670000 1.0000000 +1 1.867 1.000000 S 1 - 1 0.3190000 1.0000000 +1 0.3190 1.000000 S 1 - 1 0.1120000 1.0000000 +1 0.1120 1.000000 P 3 - 1 2706.0000000 0.0221460 - 2 638.6000000 0.1818000 - 3 203.8000000 0.8615500 +1 2706.0 0.022146 +2 638.60 0.18180 +3 203.80 0.86155 P 3 - 1 75.9600000 0.3424300 - 2 31.0200000 0.5054100 - 3 13.0500000 0.2623700 +1 75.960 0.34243 +2 31.020 0.50541 +3 13.050 0.26237 P 3 - 1 13.0500000 0.0701630 - 2 6.9860000 0.3841900 - 3 3.2340000 0.6036800 +1 13.05 0.070163 +2 6.986 0.38419 +3 3.234 0.60368 P 1 - 1 1.4750000 1.0000000 +1 1.475000 1.000000 P 1 - 1 0.7275000 1.0000000 +1 0.727500 1.000000 P 1 - 1 0.2869000 1.0000000 +1 0.286900 1.000000 P 1 - 1 0.0967900 1.0000000 +1 0.096790 1.000000 D 4 - 1 99.0100000 0.0255960 - 2 28.4100000 0.1545900 - 3 9.8630000 0.4287800 - 4 3.5140000 0.5862000 +1 99.01 0.025596 +2 28.41 0.15459 +3 9.863 0.42878 +4 3.514 0.58620 D 1 - 1 1.1710000 1.0000000 +1 1.171000 1.000000 BROMINE S 6 - 1 439700.0000000 0.0008130 - 2 66030.0000000 0.0062850 - 3 15140.0000000 0.0319200 - 4 4317.0000000 0.1288000 - 5 1414.0000000 0.3946000 - 6 523.9000000 0.5413000 +1 439700.0 0.0008130 +2 66030.00 0.0062850 +3 15140.00 0.0319200 +4 4317.000 0.1288000 +5 1414.000 0.3946000 +6 523.9000 0.5413000 S 3 - 1 523.9000000 0.1831000 - 2 207.7000000 0.6176000 - 3 86.5400000 0.2538000 +1 523.9000 0.1831 +2 207.7000 0.6176 +3 86.54000 0.2538 S 1 - 1 30.5200000 1.0000000 +1 30.52 1.000000 S 1 - 1 12.9800000 1.0000000 +1 12.98 1.000000 S 1 - 1 4.4120000 1.0000000 +1 4.412 1.000000 S 1 - 1 1.8620000 1.0000000 +1 1.862 1.000000 S 1 - 1 0.3932000 1.0000000 +1 0.3932 1.000000 S 1 - 1 0.1400000 1.0000000 +1 0.1400 1.000000 P 3 - 1 2957.0000000 0.0222600 - 2 700.3000000 0.1802000 - 3 224.6000000 0.8624000 +1 2957.000 0.02226 +2 700.3000 0.18020 +3 224.6000 0.86240 P 3 - 1 82.5900000 0.3440000 - 2 33.1900000 0.5071000 - 3 14.2000000 0.2590000 +1 82.59 0.3440 +2 33.19 0.5071 +3 14.20 0.2590 P 3 - 1 14.2000000 0.0796500 - 2 7.4380000 0.3734000 - 3 3.5260000 0.6049000 +1 14.20 0.07965 +2 7.438 0.3734 +3 3.526 0.6049 P 1 - 1 1.5950000 1.0000000 +1 1.595000 1.000000 P 1 - 1 0.8462000 1.0000000 +1 0.846200 1.000000 P 1 - 1 0.3186000 1.0000000 +1 0.318600 1.000000 P 1 - 1 0.1096000 1.0000000 +1 0.109600 1.000000 D 4 - 1 134.8000000 0.0183100 - 2 36.3900000 0.1350000 - 3 12.1600000 0.4261000 - 4 4.3410000 0.6043000 +1 134.8 0.01831 +2 36.39 0.13500 +3 12.16 0.42610 +4 4.341 0.60430 D 1 - 1 1.5350000 1.0000000 +1 1.535000 1.000000 KRYPTON S 6 - 1 456200.0000000 0.0008111 - 2 68460.0000000 0.0062552 - 3 15650.0000000 0.0320220 - 4 4500.0000000 0.1254600 - 5 1497.0000000 0.3866600 - 6 550.5000000 0.5518800 +1 456200.0 0.0008111 +2 68460.00 0.0062552 +3 15650.00 0.0320220 +4 4500.000 0.1254600 +5 1497.000 0.3866600 +6 550.5000 0.5518800 S 3 - 1 550.5000000 0.1771100 - 2 218.2000000 0.6224800 - 3 92.9700000 0.2527900 +1 550.5000 0.1771100 +2 218.2000 0.6224800 +3 92.97000 0.2527900 S 1 - 1 34.5900000 1.0000000 +1 34.59 1.000000 S 1 - 1 15.1200000 1.0000000 +1 15.12 1.000000 S 1 - 1 5.3460000 1.0000000 +1 5.346 1.000000 S 1 - 1 2.2730000 1.0000000 +1 2.273 1.000000 S 1 - 1 0.4841000 1.0000000 +1 0.4841 1.000000 S 1 - 1 0.1849000 1.0000000 +1 0.1849 1.000000 P 3 - 1 3074.0000000 0.0219980 - 2 725.7000000 0.1810200 - 3 231.5000000 0.8622300 +1 3074.000 0.021998 +2 725.7000 0.181020 +3 231.5000 0.862230 P 3 - 1 86.4500000 0.3415500 - 2 35.5500000 0.5025500 - 3 15.1400000 0.2645300 +1 86.45000 0.341550 +2 35.55000 0.502550 +3 15.14000 0.264530 P 3 - 1 15.1400000 0.0716700 - 2 8.0310000 0.3970800 - 3 3.7990000 0.5876200 +1 15.14000 0.071670 +2 8.031000 0.39708 +3 3.799000 0.58762 P 1 - 1 1.8490000 1.0000000 +1 1.849000 1.000000 P 1 - 1 0.8676000 1.0000000 +1 0.867600 1.000000 P 1 - 1 0.3329000 1.0000000 +1 0.332900 1.000000 P 1 - 1 0.1199000 1.0000000 +1 0.119900 1.000000 D 4 - 1 122.5000000 0.0233770 - 2 35.3700000 0.1461000 - 3 12.3900000 0.4223000 - 4 4.4960000 0.5945200 +1 122.5000 0.023377 +2 35.37000 0.14610 +3 12.39000 0.42230 +4 4.496000 0.59452 D 1 - 1 1.5460000 1.0000000 +1 1.546000 1.000000 IODINE S 5 - 1 444750.0000000 0.0008900 - 2 66127.0000000 0.0069400 - 3 14815.0000000 0.0360900 - 4 4144.9000000 0.1356800 - 5 1361.2000000 0.3387800 +1 444750.0 0.00089 +2 66127.00 0.00694 +3 14815.00 0.03609 +4 4144.900 0.13568 +5 1361.200 0.33878 S 2 - 1 508.4400000 0.4365900 - 2 209.5900000 0.1837500 +1 508.4400 0.43659 +2 209.5900 0.18375 S 1 - 1 81.9590000 1.0000000 +1 81.959 1.00000 S 1 - 1 36.8050000 1.0000000 +1 36.805 1.00000 S 1 - 1 13.4950000 1.0000000 +1 13.495 1.00000 S 1 - 1 6.8859000 1.0000000 +1 6.8859 1.00000 S 1 - 1 2.5520000 1.0000000 +1 2.5520 1.00000 S 1 - 1 1.2088000 1.0000000 +1 1.2088 1.00000 S 1 - 1 0.2734000 1.0000000 +1 0.2734 1.00000 S 1 - 1 0.1009000 1.0000000 +1 0.1009 1.00000 P 4 - 1 2953.6000000 0.0122100 - 2 712.6100000 0.0858700 - 3 236.7100000 0.2949300 - 4 92.6310000 0.4784900 +1 2953.600 0.01221 +2 712.6100 0.08587 +3 236.7100 0.29493 +4 92.63100 0.47849 P 1 - 1 39.7320000 1.0000000 +1 39.73200 1.00000 P 1 - 1 17.2730000 1.0000000 +1 17.27300 1.000000 P 1 - 1 7.9570000 1.0000000 +1 7.957000 1.000000 P 1 - 1 3.1529000 1.0000000 +1 3.152900 1.000000 P 1 - 1 1.3328000 1.0000000 +1 1.332800 1.000000 P 1 - 1 0.4947000 1.0000000 +1 0.494700 1.000000 P 1 - 1 0.2160000 1.0000000 +1 0.216000 1.000000 P 1 - 1 0.0829300 1.0000000 +1 0.082930 1.000000 D 3 - 1 261.9500000 0.0314400 - 2 76.7340000 0.1902800 - 3 27.5510000 0.4724700 +1 261.9500 0.03144 +2 76.73400 0.19028 +3 27.55100 0.47247 D 1 - 1 10.6060000 1.0000000 +1 10.60600 1.000000 D 1 - 1 3.4217000 1.0000000 +1 3.421700 1.000000 D 1 - 1 1.1370000 1.0000000 - - +1 1.137000 1.000000 +$END \ No newline at end of file diff --git a/data/basis/6-311g_2df_2pd b/data/basis/6-311g_2df_2pd index 4de01004..c939cd2f 100644 --- a/data/basis/6-311g_2df_2pd +++ b/data/basis/6-311g_2df_2pd @@ -1,385 +1,398 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-311G(2df,2pd) +! Description: 6-311G(2df,2pd) +! Role: orbital +! Version: 0 (Data from the Original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN S 3 - 1 33.8650000 0.0254938 - 2 5.0947900 0.1903730 - 3 1.1587900 0.8521610 +1 33.86500 0.0254938 +2 5.094790 0.190373 +3 1.158790 0.852161 S 1 - 1 0.3258400 1.0000000 +1 0.325840 1.000000 S 1 - 1 0.1027410 1.0000000 +1 0.102741 1.000000 P 1 - 1 1.5000000 1.0000000 +1 1.5000000 1.0000000 P 1 - 1 0.3750000 1.0000000 +1 0.3750000 1.0000000 D 1 - 1 1.0000000 1.0000000 +1 1.0000 1.000000 HELIUM S 3 - 1 98.1243000 0.0287452 - 2 14.7689000 0.2080610 - 3 3.3188300 0.8376350 +1 98.12430 0.0287452 +2 14.76890 0.208061 +3 3.318830 0.837635 S 1 - 1 0.8740470 1.0000000 +1 0.874047 1.000000 S 1 - 1 0.2445640 1.0000000 +1 0.244564 1.000000 P 1 - 1 1.5000000 1.0000000 +1 1.5000000 1.0000000 P 1 - 1 0.3750000 1.0000000 +1 0.3750000 1.0000000 D 1 - 1 2.0000000 1.0000000 +1 2.0000 1.000000 LITHIUM S 6 - 1 900.4600000 0.00228704 - 2 134.4330000 0.0176350 - 3 30.4365000 0.0873434 - 4 8.6263900 0.2809770 - 5 2.4833200 0.6587410 - 6 0.3031790 0.1187120 +1 900.4600 0.00228704 +2 134.4330 0.0176350 +3 30.43650 0.0873434 +4 8.626390 0.2809770 +5 2.483320 0.6587410 +6 0.303179 0.118712 S 3 - 1 4.8689000 0.0933293 - 2 0.8569240 0.9430450 - 3 0.2432270 -0.0027983 +1 4.868900 0.0933293 +2 0.856924 0.9430450 +3 0.243227 -0.00279827 +S 1 +1 0.0635070 1.000000 +S 1 +1 0.0243683 1.000000 P 3 - 1 4.8689000 0.0327661 - 2 0.8569240 0.1597920 - 3 0.2432270 0.8856670 -S 1 - 1 0.0635070 1.0000000 +1 4.868900 0.0327661 +2 0.856924 0.1597920 +3 0.243227 0.8856670 P 1 - 1 0.0635070 1.0000000 -S 1 - 1 0.0243683 1.0000000 +1 0.0635070 1.000000 P 1 - 1 0.0243683 1.0000000 +1 0.0243683 1.000000 D 1 - 1 0.4000000 1.0000000 +1 0.4000000 1.0000000 D 1 - 1 0.1000000 1.0000000 +1 0.1000000 1.0000000 F 1 - 1 0.1500000 1.0000000 +1 0.1500000 1.0000000 BERYLLIUM S 6 - 1 1682.8000000 0.00228574 - 2 251.7150000 0.0175938 - 3 57.4116000 0.0863315 - 4 16.5171000 0.2818350 - 5 4.8536400 0.6405940 - 6 0.6268630 0.1444670 +1 1682.800 0.00228574 +2 251.7150 0.0175938 +3 57.41160 0.0863315 +4 16.51710 0.2818350 +5 4.853640 0.6405940 +6 0.626863 0.1444670 S 3 - 1 8.3093800 0.1086210 - 2 1.7407500 0.9273010 - 3 0.4858160 -0.0029717 +1 8.309380 0.108621 +2 1.740750 0.927301 +3 0.485816 -0.00297169 +S 1 +1 0.163613 1.000000 +S 1 +1 0.0567285 1.000000 P 3 - 1 8.3093800 0.0361344 - 2 1.7407500 0.2169580 - 3 0.4858160 0.8418390 -S 1 - 1 0.1636130 1.0000000 +1 8.309380 0.0361344 +2 1.740750 0.216958 +3 0.485816 0.841839 P 1 - 1 0.1636130 1.0000000 -S 1 - 1 0.0567285 1.0000000 +1 0.163613 1.000000 P 1 - 1 0.0567285 1.0000000 +1 0.0567285 1.000000 D 1 - 1 0.5100000 1.0000000 +1 0.5100000 1.0000000 D 1 - 1 0.1275000 1.0000000 +1 0.1275000 1.0000000 F 1 - 1 0.2600000 1.0000000 +1 0.2600000 1.0000000 BORON S 6 - 1 2858.8900000 0.00215375 - 2 428.1400000 0.0165823 - 3 97.5282000 0.0821870 - 4 27.9693000 0.2766180 - 5 8.2157700 0.6293160 - 6 1.1127800 0.1737700 +1 2858.890 0.00215375 +2 428.1400 0.0165823 +3 97.52820 0.0821870 +4 27.96930 0.2766180 +5 8.215770 0.6293160 +6 1.112780 0.1737700 S 3 - 1 13.2415000 0.1174430 - 2 3.0016600 0.9180020 - 3 0.9128560 -0.0026510 +1 13.24150 0.117443 +2 3.001660 0.918002 +3 0.912856 -0.00265105 +S 1 +1 0.315454 1.000000 +S 1 +1 0.0988563 1.000000 P 3 - 1 13.2415000 0.0418100 - 2 3.0016600 0.2365750 - 3 0.9128560 0.8162140 -S 1 - 1 0.3154540 1.0000000 +1 13.24150 0.0418100 +2 3.001660 0.236575 +3 0.912856 0.816214 P 1 - 1 0.3154540 1.0000000 -S 1 - 1 0.0988563 1.0000000 +1 0.315454 1.000000 P 1 - 1 0.0988563 1.0000000 +1 0.0988563 1.000000 D 1 - 1 0.8020000 1.0000000 +1 0.8020000 1.0000000 D 1 - 1 0.2005000 1.0000000 +1 0.2005000 1.0000000 F 1 - 1 0.5000000 1.0000000 +1 0.5000000 1.0000000 CARBON S 6 - 1 4563.2400000 0.00196665 - 2 682.0240000 0.0152306 - 3 154.9730000 0.0761269 - 4 44.4553000 0.2608010 - 5 13.0290000 0.6164620 - 6 1.8277300 0.2210060 +1 4563.240 0.00196665 +2 682.0240 0.0152306 +3 154.9730 0.0761269 +4 44.45530 0.2608010 +5 13.02900 0.6164620 +6 1.827730 0.2210060 S 3 - 1 20.9642000 0.1146600 - 2 4.8033100 0.9199990 - 3 1.4593300 -0.0030307 +1 20.96420 0.114660 +2 4.803310 0.919999 +3 1.459330 -0.00303068 +S 1 +1 0.4834560 1.000000 +S 1 +1 0.1455850 1.000000 P 3 - 1 20.9642000 0.0402487 - 2 4.8033100 0.2375940 - 3 1.4593300 0.8158540 -S 1 - 1 0.4834560 1.0000000 +1 20.96420 0.0402487 +2 4.803310 0.237594 +3 1.459330 0.815854 P 1 - 1 0.4834560 1.0000000 -S 1 - 1 0.1455850 1.0000000 +1 0.4834560 1.000000 P 1 - 1 0.1455850 1.0000000 +1 0.1455850 1.000000 D 1 - 1 1.2520000 1.0000000 +1 1.2520000 1.0000000 D 1 - 1 0.3130000 1.0000000 +1 0.3130000 1.0000000 F 1 - 1 0.8000000 1.0000000 +1 0.8000000 1.0000000 NITROGEN S 6 - 1 6293.4800000 0.00196979 - 2 949.0440000 0.0149613 - 3 218.7760000 0.0735006 - 4 63.6916000 0.2489370 - 5 18.8282000 0.6024600 - 6 2.7202300 0.2562020 +1 6293.480 0.00196979 +2 949.0440 0.0149613 +3 218.7760 0.0735006 +4 63.69160 0.2489370 +5 18.82820 0.6024600 +6 2.720230 0.2562020 S 3 - 1 30.6331000 0.1119060 - 2 7.0261400 0.9216660 - 3 2.1120500 -0.0025692 +1 30.63310 0.111906 +2 7.026140 0.921666 +3 2.112050 -0.00256919 +S 1 +1 0.684009 1.000000 +S 1 +1 0.200878 1.000000 P 3 - 1 30.6331000 0.0383119 - 2 7.0261400 0.2374030 - 3 2.1120500 0.8175920 -S 1 - 1 0.6840090 1.0000000 +1 30.63310 0.0383119 +2 7.026140 0.237403 +3 2.112050 0.817592 P 1 - 1 0.6840090 1.0000000 -S 1 - 1 0.2008780 1.0000000 +1 0.684009 1.000000 P 1 - 1 0.2008780 1.0000000 +1 0.200878 1.000000 D 1 - 1 1.8260000 1.0000000 +1 1.8260000 1.0000000 D 1 - 1 0.4565000 1.0000000 +1 0.4565000 1.0000000 F 1 - 1 1.0000000 1.0000000 +1 1.0000000 1.0000000 OXYGEN S 6 - 1 8588.5000000 0.00189515 - 2 1297.2300000 0.0143859 - 3 299.2960000 0.0707320 - 4 87.3771000 0.2400010 - 5 25.6789000 0.5947970 - 6 3.7400400 0.2808020 +1 8588.500 0.00189515 +2 1297.230 0.0143859 +3 299.2960 0.0707320 +4 87.37710 0.2400010 +5 25.67890 0.5947970 +6 3.740040 0.2808020 S 3 - 1 42.1175000 0.1138890 - 2 9.6283700 0.9208110 - 3 2.8533200 -0.0032745 +1 42.11750 0.113889 +2 9.628370 0.920811 +3 2.853320 -0.00327447 +S 1 +1 0.905661 1.000000 +S 1 +1 0.255611 1.000000 P 3 - 1 42.1175000 0.0365114 - 2 9.6283700 0.2371530 - 3 2.8533200 0.8197020 -S 1 - 1 0.9056610 1.0000000 +1 42.11750 0.0365114 +2 9.628370 0.237153 +3 2.853320 0.819702 P 1 - 1 0.9056610 1.0000000 -S 1 - 1 0.2556110 1.0000000 +1 0.905661 1.000000 P 1 - 1 0.2556110 1.0000000 +1 0.255611 1.000000 D 1 - 1 2.5840000 1.0000000 +1 2.5840000 1.0000000 D 1 - 1 0.6460000 1.0000000 +1 0.6460000 1.0000000 F 1 - 1 1.4000000 1.0000000 +1 1.4000000 1.0000000 FLUORINE S 6 - 1 11427.1000000 0.00180093 - 2 1722.3500000 0.0137419 - 3 395.7460000 0.0681334 - 4 115.1390000 0.2333250 - 5 33.6026000 0.5890860 - 6 4.9190100 0.2995050 +1 11427.10 0.00180093 +2 1722.350 0.0137419 +3 395.7460 0.0681334 +4 115.1390 0.2333250 +5 33.60260 0.5890860 +6 4.919010 0.2995050 S 3 - 1 55.4441000 0.1145360 - 2 12.6323000 0.9205120 - 3 3.7175600 -0.0033780 +1 55.44410 0.114536 +2 12.63230 0.920512 +3 3.717560 -0.00337804 +S 1 +1 1.165450 1.000000 +S 1 +1 0.321892 1.000000 P 3 - 1 55.4441000 0.0354609 - 2 12.6323000 0.2374510 - 3 3.7175600 0.8204580 -S 1 - 1 1.1654500 1.0000000 +1 55.44410 0.0354609 +2 12.63230 0.237451 +3 3.717560 0.820458 P 1 - 1 1.1654500 1.0000000 -S 1 - 1 0.3218920 1.0000000 +1 1.165450 1.000000 P 1 - 1 0.3218920 1.0000000 +1 0.321892 1.000000 D 1 - 1 3.5000000 1.0000000 +1 3.5000000 1.0000000 D 1 - 1 0.8750000 1.0000000 +1 0.8750000 1.0000000 F 1 - 1 1.8500000 1.0000000 +1 1.8500000 1.0000000 NEON S 6 - 1 13995.7000000 0.00183276 - 2 2117.1000000 0.0138827 - 3 490.4250000 0.0680687 - 4 143.8330000 0.2313280 - 5 41.9265000 0.5858900 - 6 6.1568400 0.3058830 +1 13995.70 0.00183276 +2 2117.100 0.0138827 +3 490.4250 0.0680687 +4 143.8330 0.2313280 +5 41.92650 0.5858900 +6 6.156840 0.3058830 S 3 - 1 69.1211000 0.1191490 - 2 15.8350000 0.9173750 - 3 4.6732600 -0.0040584 +1 69.12110 0.1191490 +2 15.83500 0.9173750 +3 4.673260 -0.00405839 +S 1 +1 1.457560 1.000000 +S 1 +1 0.397057 1.000000 P 3 - 1 69.1211000 0.0356574 - 2 15.8350000 0.2394770 - 3 4.6732600 0.8184610 -S 1 - 1 1.4575600 1.0000000 +1 69.12110 0.0356574 +2 15.83500 0.2394770 +3 4.673260 0.8184610 P 1 - 1 1.4575600 1.0000000 -S 1 - 1 0.3970570 1.0000000 +1 1.457560 1.000000 P 1 - 1 0.3970570 1.0000000 +1 0.397057 1.000000 D 1 - 1 4.6080000 1.0000000 +1 4.6080000 1.0000000 D 1 - 1 1.1520000 1.0000000 +1 1.1520000 1.0000000 F 1 - 1 2.5000000 1.0000000 +1 2.5000000 1.0000000 POTASSIUM S 6 - 1 182594.0000000 0.000227747 - 2 27369.0000000 0.00176640 - 3 6229.1700000 0.00919497 - 4 1764.5800000 0.03745510 - 5 577.0510000 0.12204500 - 6 210.2490000 0.29899000 +1 182594. 0.000227747 +2 27369.0 0.00176640 +3 6229.17 0.00919497 +4 1764.58 0.03745510 +5 577.051 0.12204500 +6 210.249 0.29899000 S 2 - 1 82.6178000 0.4051470 - 2 33.2332000 0.2925320 +1 82.6178 0.405147 +2 33.2332 0.292532 S 1 - 1 8.1064900 1.0000000 +1 8.10649 1.000000 S 1 - 1 3.3340300 1.0000000 +1 3.33403 1.000000 S 1 - 1 0.8455440 1.0000000 +1 0.845544 1.000000 S 1 - 1 0.3282160 1.0000000 +1 0.3282160 1.000000 S 1 - 1 0.0364035 1.0000000 +1 0.0364035 1.000000 S 1 - 1 0.0176463 1.0000000 +1 0.0176463 1.000000 P 3 - 1 891.0540000 0.00218429 - 2 211.0160000 0.0175891 - 3 67.6714000 0.0817775 +1 891.054 0.00218429 +2 211.016 0.0175891 +3 67.6714 0.0817775 P 3 - 1 25.2715000 0.2456560 - 2 10.1390000 0.4339840 - 3 4.2018600 0.3623770 +1 25.2715 0.245656 +2 10.1390 0.433984 +3 4.20186 0.362377 P 1 - 1 1.6250700 1.0000000 +1 1.62507 1.000000 P 1 - 1 0.6437700 1.0000000 +1 0.64377 1.000000 P 1 - 1 0.2461300 1.0000000 +1 0.24613 1.000000 P 1 - 1 0.0454400 1.0000000 +1 0.04544 1.000000 P 1 - 1 0.0161600 1.0000000 +1 0.01616 1.000000 D 3 - 1 13.3700000 0.0316016 - 2 3.4210000 0.1568790 - 3 1.0630000 0.3905820 +1 13.37 0.0316016 +2 3.421 0.156879 +3 1.063 0.390582 D 1 - 1 0.4580000 1.0000000 +1 0.4580000 1.0000000 D 1 - 1 0.1145000 1.0000000 +1 0.1145000 1.0000000 F 1 - 1 1.1100000 1.0000000 +1 1.1100000 1.0000000 CALCIUM S 6 - 1 202699.0000000 0.000222964 - 2 30382.5000000 0.00172932 - 3 6915.0800000 0.00900226 - 4 1959.0200000 0.0366699 - 5 640.9360000 0.1194100 - 6 233.9770000 0.2918250 +1 202699. 0.000222964 +2 30382.5 0.00172932 +3 6915.08 0.00900226 +4 1959.02 0.0366699 +5 640.936 0.119410 +6 233.977 0.291825 S 2 - 1 92.2892000 0.4044150 - 2 37.2545000 0.2963130 +1 92.2892 0.404415 +2 37.2545 0.296313 S 1 - 1 9.1319800 1.0000000 +1 9.13198 1.000000 S 1 - 1 3.8177900 1.0000000 +1 3.81779 1.000000 S 1 - 1 1.0493500 1.0000000 +1 1.04935 1.000000 S 1 - 1 0.4286600 1.0000000 +1 0.428660 1.000000 S 1 - 1 0.0628226 1.0000000 +1 0.0628226 1.000000 S 1 - 1 0.0260162 1.0000000 +1 0.0260162 1.000000 P 3 - 1 1019.7600000 0.00205986 - 2 241.5960000 0.01665010 - 3 77.6370000 0.07776460 +1 1019.76 0.00205986 +2 241.596 0.01665010 +3 77.6370 0.07776460 P 3 - 1 29.1154000 0.2418060 - 2 11.7626000 0.4325780 - 3 4.9228900 0.3673250 +1 29.1154 0.241806 +2 11.7626 0.432578 +3 4.92289 0.367325 P 1 - 1 1.9064500 1.0000000 +1 1.90645 1.000000 P 1 - 1 0.7369000 1.0000000 +1 0.73690 1.000000 P 1 - 1 0.2764200 1.0000000 +1 0.27642 1.000000 P 1 - 1 0.0602700 1.0000000 +1 0.06027 1.000000 P 1 - 1 0.0179100 1.0000000 +1 0.01791 1.000000 D 3 - 1 15.0800000 0.0368947 - 2 3.9260000 0.1778200 - 3 1.2330000 0.4255130 +1 15.08 0.0368947 +2 3.926 0.1778200 +3 1.233 0.4255130 D 1 - 1 0.5200000 1.0000000 +1 0.5200000 1.0000000 D 1 - 1 0.1300000 1.0000000 +1 0.1300000 1.0000000 F 1 - 1 1.3300000 1.0000000 - - +1 1.3300000 1.0000000 +$END \ No newline at end of file diff --git a/data/basis/6-31g b/data/basis/6-31g index 8cddc8fd..e154088a 100644 --- a/data/basis/6-31g +++ b/data/basis/6-31g @@ -1,1113 +1,1468 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-31G +! Description: 6-31G valence double-zeta +! Role: orbital +! Version: 1 (Data from Gaussian 09/GAMESS) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN S 3 - 1 18.7311370 0.03349460 - 2 2.8253937 0.23472695 - 3 0.6401217 0.81375733 +1 0.1873113696E+02 0.3349460434E-01 +2 0.2825394365E+01 0.2347269535E+00 +3 0.6401216923E+00 0.8137573261E+00 S 1 - 1 0.1612778 1.0000000 +1 0.1612777588E+00 1.0000000 HELIUM S 3 - 1 38.4216340 0.0237660 - 2 5.7780300 0.1546790 - 3 1.2417740 0.4696300 +1 0.3842163400E+02 0.4013973935E-01 +2 0.5778030000E+01 0.2612460970E+00 +3 0.1241774000E+01 0.7931846246E+00 S 1 - 1 0.2979640 1.0000000 +1 0.2979640000E+00 1.0000000 LITHIUM S 6 - 1 642.4189200 0.0021426 - 2 96.7985150 0.0162089 - 3 22.0911210 0.0773156 - 4 6.2010703 0.2457860 - 5 1.9351177 0.4701890 - 6 0.6367358 0.3454708 +1 0.6424189150E+03 0.2142607810E-02 +2 0.9679851530E+02 0.1620887150E-01 +3 0.2209112120E+02 0.7731557250E-01 +4 0.6201070250E+01 0.2457860520E+00 +5 0.1935117680E+01 0.4701890040E+00 +6 0.6367357890E+00 0.3454708450E+00 S 3 - 1 2.3249184 -0.0350917 - 2 0.6324306 -0.1912328 - 3 0.0790534 1.0839878 -P 3 - 1 2.3249184 0.0089415 - 2 0.6324306 0.1410095 - 3 0.0790534 0.9453637 +1 0.2324918408E+01 -0.3509174574E-01 +2 0.6324303556E+00 -0.1912328431E+00 +3 0.7905343475E-01 0.1083987795E+01 S 1 - 1 0.0359620 1.0000000 +1 0.3596197175E-01 0.1000000000E+01 +P 3 +1 0.2324918408E+01 0.8941508043E-02 +2 0.6324303556E+00 0.1410094640E+00 +3 0.7905343475E-01 0.9453636953E+00 P 1 - 1 0.0359620 1.0000000 +1 0.3596197175E-01 0.1000000000E+01 BERYLLIUM S 6 - 1 1264.5857000 0.0019448 - 2 189.9368100 0.0148351 - 3 43.1590890 0.0720906 - 4 12.0986630 0.2371542 - 5 3.8063232 0.4691987 - 6 1.2728903 0.3565202 +1 0.1264585690E+04 0.1944757590E-02 +2 0.1899368060E+03 0.1483505200E-01 +3 0.4315908900E+02 0.7209054629E-01 +4 0.1209866270E+02 0.2371541500E+00 +5 0.3806323220E+01 0.4691986519E+00 +6 0.1272890300E+01 0.3565202279E+00 S 3 - 1 3.1964631 -0.1126487 - 2 0.7478133 -0.2295064 - 3 0.2199663 1.1869167 -P 3 - 1 3.1964631 0.0559802 - 2 0.7478133 0.2615506 - 3 0.2199663 0.7939723 +1 0.3196463098E+01 -0.1126487285E+00 +2 0.7478133038E+00 -0.2295064079E+00 +3 0.2199663302E+00 0.1186916764E+01 S 1 - 1 0.0823099 1.0000000 +1 0.8230990070E-01 0.1000000000E+01 +P 3 +1 0.3196463098E+01 0.5598019980E-01 +2 0.7478133038E+00 0.2615506110E+00 +3 0.2199663302E+00 0.7939723389E+00 P 1 - 1 0.0823099 1.0000000 +1 0.8230990070E-01 0.1000000000E+01 BORON S 6 - 1 2068.8823000 0.0018663 - 2 310.6495700 0.0142515 - 3 70.6830330 0.0695516 - 4 19.8610800 0.2325729 - 5 6.2993048 0.4670787 - 6 2.1270270 0.3634314 +1 0.2068882250E+04 0.1866274590E-02 +2 0.3106495700E+03 0.1425148170E-01 +3 0.7068303300E+02 0.6955161850E-01 +4 0.1986108030E+02 0.2325729330E+00 +5 0.6299304840E+01 0.4670787120E+00 +6 0.2127026970E+01 0.3634314400E+00 S 3 - 1 4.7279710 -0.1303938 - 2 1.1903377 -0.1307889 - 3 0.3594117 1.1309444 -P 3 - 1 4.7279710 0.0745976 - 2 1.1903377 0.3078467 - 3 0.3594117 0.7434568 +1 0.4727971071E+01 -0.1303937974E+00 +2 0.1190337736E+01 -0.1307889514E+00 +3 0.3594116829E+00 0.1130944484E+01 S 1 - 1 0.1267512 1.0000000 +1 0.1267512469E+00 0.1000000000E+01 +P 3 +1 0.4727971071E+01 0.7459757992E-01 +2 0.1190337736E+01 0.3078466771E+00 +3 0.3594116829E+00 0.7434568342E+00 P 1 - 1 0.1267512 1.0000000 +1 0.1267512469E+00 0.1000000000E+01 CARBON S 6 - 1 3047.5249000 0.0018347 - 2 457.3695100 0.0140373 - 3 103.9486900 0.0688426 - 4 29.2101550 0.2321844 - 5 9.2866630 0.4679413 - 6 3.1639270 0.3623120 +1 0.3047524880E+04 0.1834737132E-02 +2 0.4573695180E+03 0.1403732281E-01 +3 0.1039486850E+03 0.6884262226E-01 +4 0.2921015530E+02 0.2321844432E+00 +5 0.9286662960E+01 0.4679413484E+00 +6 0.3163926960E+01 0.3623119853E+00 S 3 - 1 7.8682724 -0.1193324 - 2 1.8812885 -0.1608542 - 3 0.5442493 1.1434564 -P 3 - 1 7.8682724 0.0689991 - 2 1.8812885 0.3164240 - 3 0.5442493 0.7443083 +1 0.7868272350E+01 -0.1193324198E+00 +2 0.1881288540E+01 -0.1608541517E+00 +3 0.5442492580E+00 0.1143456438E+01 S 1 - 1 0.1687144 1.0000000 +1 0.1687144782E+00 0.1000000000E+01 +P 3 +1 0.7868272350E+01 0.6899906659E-01 +2 0.1881288540E+01 0.3164239610E+00 +3 0.5442492580E+00 0.7443082909E+00 P 1 - 1 0.1687144 1.0000000 +1 0.1687144782E+00 0.1000000000E+01 NITROGEN S 6 - 1 4173.5110000 0.0018348 - 2 627.4579000 0.0139950 - 3 142.9021000 0.0685870 - 4 40.2343300 0.2322410 - 5 12.8202100 0.4690700 - 6 4.3904370 0.3604550 +1 0.4173511460E+04 0.1834772160E-02 +2 0.6274579110E+03 0.1399462700E-01 +3 0.1429020930E+03 0.6858655181E-01 +4 0.4023432930E+02 0.2322408730E+00 +5 0.1282021290E+02 0.4690699481E+00 +6 0.4390437010E+01 0.3604551991E+00 S 3 - 1 11.6263580 -0.1149610 - 2 2.7162800 -0.1691180 - 3 0.7722180 1.1458520 -P 3 - 1 11.6263580 0.0675800 - 2 2.7162800 0.3239070 - 3 0.7722180 0.7408950 +1 0.1162636186E+02 -0.1149611817E+00 +2 0.2716279807E+01 -0.1691174786E+00 +3 0.7722183966E+00 0.1145851947E+01 S 1 - 1 0.2120313 1.0000000 +1 0.2120314975E+00 0.1000000000E+01 +P 3 +1 0.1162636186E+02 0.6757974388E-01 +2 0.2716279807E+01 0.3239072959E+00 +3 0.7722183966E+00 0.7408951398E+00 P 1 - 1 0.2120313 1.0000000 +1 0.2120314975E+00 0.1000000000E+01 OXYGEN S 6 - 1 5484.6717000 0.0018311 - 2 825.2349500 0.0139501 - 3 188.0469600 0.0684451 - 4 52.9645000 0.2327143 - 5 16.8975700 0.4701930 - 6 5.7996353 0.3585209 +1 0.5484671660E+04 0.1831074430E-02 +2 0.8252349460E+03 0.1395017220E-01 +3 0.1880469580E+03 0.6844507810E-01 +4 0.5296450000E+02 0.2327143360E+00 +5 0.1689757040E+02 0.4701928980E+00 +6 0.5799635340E+01 0.3585208530E+00 S 3 - 1 15.5396160 -0.1107775 - 2 3.5999336 -0.1480263 - 3 1.0137618 1.1307670 -P 3 - 1 15.5396160 0.0708743 - 2 3.5999336 0.3397528 - 3 1.0137618 0.7271586 +1 0.1553961625E+02 -0.1107775495E+00 +2 0.3599933586E+01 -0.1480262627E+00 +3 0.1013761750E+01 0.1130767015E+01 S 1 - 1 0.2700058 1.0000000 +1 0.2700058226E+00 0.1000000000E+01 +P 3 +1 0.1553961625E+02 0.7087426823E-01 +2 0.3599933586E+01 0.3397528391E+00 +3 0.1013761750E+01 0.7271585773E+00 P 1 - 1 0.2700058 1.0000000 +1 0.2700058226E+00 0.1000000000E+01 FLUORINE S 6 - 1 7001.7130900 0.0018196169 - 2 1051.3660900 0.0139160796 - 3 239.2856900 0.0684053245 - 4 67.3974453 0.233185760 - 5 21.5199573 0.471267439 - 6 7.40310130 0.356618546 +1 0.7001713090E+04 0.1819616901E-02 +2 0.1051366090E+04 0.1391607961E-01 +3 0.2392856900E+03 0.6840532453E-01 +4 0.6739744530E+02 0.2331857601E+00 +5 0.2151995730E+02 0.4712674392E+00 +6 0.7403101300E+01 0.3566185462E+00 S 3 - 1 20.8479528 -0.1085070 - 2 4.8083083 -0.1464517 - 3 1.3440699 1.1286886 -P 3 - 1 20.8479528 0.0716287 - 2 4.8083083 0.3459121 - 3 1.3440699 0.7224700 +1 0.2084795280E+02 -0.1085069751E+00 +2 0.4808308340E+01 -0.1464516581E+00 +3 0.1344069860E+01 0.1128688581E+01 S 1 - 1 0.3581514 1.0000000 +1 0.3581513930E+00 0.1000000000E+01 +P 3 +1 0.2084795280E+02 0.7162872424E-01 +2 0.4808308340E+01 0.3459121027E+00 +3 0.1344069860E+01 0.7224699564E+00 P 1 - 1 0.3581514 1.0000000 +1 0.3581513930E+00 0.1000000000E+01 NEON S 6 - 1 8425.8515300 0.0018843481 - 2 1268.5194000 0.0143368994 - 3 289.6214140 0.0701096233 - 4 81.8590040 0.2373732660 - 5 26.2515079 0.4730071260 - 6 9.09472051 0.3484012410 +1 0.8425851530E+04 0.1884348050E-02 +2 0.1268519400E+04 0.1433689940E-01 +3 0.2896214140E+03 0.7010962331E-01 +4 0.8185900400E+02 0.2373732660E+00 +5 0.2625150790E+02 0.4730071261E+00 +6 0.9094720510E+01 0.3484012410E+00 S 3 - 1 26.5321310 -0.1071183 - 2 6.1017550 -0.1461638 - 3 1.6962715 1.1277735 -P 3 - 1 26.5321310 0.0719096 - 2 6.1017550 0.3495134 - 3 1.6962715 0.7199405 +1 0.2653213100E+02 -0.1071182872E+00 +2 0.6101755010E+01 -0.1461638213E+00 +3 0.1696271530E+01 0.1127773503E+01 S 1 - 1 0.4458187 1.0000000 +1 0.4458187000E+00 0.1000000000E+01 +P 3 +1 0.2653213100E+02 0.7190958851E-01 +2 0.6101755010E+01 0.3495133720E+00 +3 0.1696271530E+01 0.7199405121E+00 P 1 - 1 0.4458187 1.0000000 +1 0.4458187000E+00 0.1000000000E+01 SODIUM S 6 - 1 9993.2000000 0.0019377 - 2 1499.8900000 0.0148070 - 3 341.9510000 0.0727060 - 4 94.6797000 0.2526290 - 5 29.7345000 0.4932420 - 6 10.0063000 0.3131690 +1 0.9993200000E+04 0.1937659277E-02 +2 0.1499890000E+04 0.1480699448E-01 +3 0.3419510000E+03 0.7270547288E-01 +4 0.9467960000E+02 0.2526289058E+00 +5 0.2973450000E+02 0.4932418160E+00 +6 0.1000630000E+02 0.3131688832E+00 S 6 - 1 150.9630000 -0.0035421 - 2 35.5878000 -0.0439590 - 3 11.1683000 -0.1097521 - 4 3.9020100 0.1873980 - 5 1.3817700 0.6466990 - 6 0.4663820 0.3060580 -P 6 - 1 150.9630000 0.0050017 - 2 35.5878000 0.0355110 - 3 11.1683000 0.1428250 - 4 3.9020100 0.3386200 - 5 1.3817700 0.4515790 - 6 0.4663820 0.2732710 +1 0.1509630000E+03 -0.3542083504E-02 +2 0.3558780000E+02 -0.4395884348E-01 +3 0.1116830000E+02 -0.1097521086E+00 +4 0.3902010000E+01 0.1873981854E+00 +5 0.1381770000E+01 0.6466996397E+00 +6 0.4663820000E+00 0.3060583027E+00 S 3 - 1 0.4979660 -0.2485030 - 2 0.0843530 -0.1317040 - 3 0.0666350 1.2335200 -P 3 - 1 0.4979660 -0.0230230 - 2 0.0843530 0.9503590 - 3 0.0666350 0.0598580 +1 0.4979660000E+00 -0.2485031593E+00 +2 0.8435290000E-01 -0.1317040844E+00 +3 0.6663500000E-01 0.1233520791E+01 S 1 - 1 0.0259544 1.0000000 +1 0.2595440000E-01 0.1000000000E+01 +P 6 +1 0.1509630000E+03 0.5001659710E-02 +2 0.3558780000E+02 0.3551089794E-01 +3 0.1116830000E+02 0.1428249917E+00 +4 0.3902010000E+01 0.3386199803E+00 +5 0.1381770000E+01 0.4515789738E+00 +6 0.4663820000E+00 0.2732709841E+00 +P 3 +1 0.4979660000E+00 -0.2302250043E-01 +2 0.8435290000E-01 0.9503590176E+00 +3 0.6663500000E-01 0.5985790111E-01 P 1 - 1 0.0259544 1.0000000 +1 0.2595440000E-01 0.1000000000E+01 MAGNESIUM S 6 - 1 11722.8000000 0.0019778 - 2 1759.9300000 0.0151140 - 3 400.8460000 0.0739110 - 4 112.8070000 0.2491910 - 5 35.9997000 0.4879280 - 6 12.1828000 0.3196620 +1 0.1172280000E+05 0.1977829317E-02 +2 0.1759930000E+04 0.1511399478E-01 +3 0.4008460000E+03 0.7391077448E-01 +4 0.1128070000E+03 0.2491909140E+00 +5 0.3599970000E+02 0.4879278316E+00 +6 0.1218280000E+02 0.3196618896E+00 S 6 - 1 189.1800000 -0.0032372 - 2 45.2119000 -0.0410080 - 3 14.3563000 -0.1126000 - 4 5.1388600 0.1486330 - 5 1.9065200 0.6164970 - 6 0.7058870 0.3648290 -P 6 - 1 189.1800000 0.0049281 - 2 45.2119000 0.0349890 - 3 14.3563000 0.1407250 - 4 5.1388600 0.3336420 - 5 1.9065200 0.4449400 - 6 0.7058870 0.2692540 +1 0.1891800000E+03 -0.3237170471E-02 +2 0.4521190000E+02 -0.4100790597E-01 +3 0.1435630000E+02 -0.1126000164E+00 +4 0.5138860000E+01 0.1486330216E+00 +5 0.1906520000E+01 0.6164970898E+00 +6 0.7058870000E+00 0.3648290531E+00 S 3 - 1 0.9293400 -0.2122900 - 2 0.2690350 -0.1079850 - 3 0.1173790 1.1758400 -P 3 - 1 0.9293400 -0.0224190 - 2 0.2690350 0.1922700 - 3 0.1173790 0.8461810 +1 0.9293400000E+00 -0.2122908985E+00 +2 0.2690350000E+00 -0.1079854570E+00 +3 0.1173790000E+00 0.1175844977E+01 S 1 - 1 0.0421061 1.0000000 +1 0.4210610000E-01 0.1000000000E+01 +P 6 +1 0.1891800000E+03 0.4928129921E-02 +2 0.4521190000E+02 0.3498879944E-01 +3 0.1435630000E+02 0.1407249977E+00 +4 0.5138860000E+01 0.3336419947E+00 +5 0.1906520000E+01 0.4449399929E+00 +6 0.7058870000E+00 0.2692539957E+00 +P 3 +1 0.9293400000E+00 -0.2241918123E-01 +2 0.2690350000E+00 0.1922708390E+00 +3 0.1173790000E+00 0.8461802916E+00 P 1 - 1 0.0421061 1.0000000 +1 0.4210610000E-01 0.1000000000E+01 ALUMINUM S 6 - 1 13983.1000000 0.00194267 - 2 2098.7500000 0.0148599 - 3 477.7050000 0.0728494 - 4 134.3600000 0.2468300 - 5 42.8709000 0.4872580 - 6 14.5189000 0.3234960 +1 0.1398310000E+05 0.1942669947E-02 +2 0.2098750000E+04 0.1485989959E-01 +3 0.4777050000E+03 0.7284939800E-01 +4 0.1343600000E+03 0.2468299932E+00 +5 0.4287090000E+02 0.4872579866E+00 +6 0.1451890000E+02 0.3234959911E+00 S 6 - 1 239.6680000 -0.0029262 - 2 57.4419000 -0.0374080 - 3 18.2859000 -0.1144870 - 4 6.5991400 0.1156350 - 5 2.4904900 0.6125950 - 6 0.9445400 0.3937990 -P 6 - 1 239.6680000 0.0046029 - 2 57.4419000 0.0331990 - 3 18.2859000 0.1362820 - 4 6.5991400 0.3304760 - 5 2.4904900 0.4491460 - 6 0.9445400 0.2657040 +1 0.2396680000E+03 -0.2926190028E-02 +2 0.5744190000E+02 -0.3740830036E-01 +3 0.1828590000E+02 -0.1144870011E+00 +4 0.6599140000E+01 0.1156350011E+00 +5 0.2490490000E+01 0.6125950058E+00 +6 0.9445450000E+00 0.3937990037E+00 S 3 - 1 1.2779000 -0.2276060 - 2 0.3975900 0.0014458 - 3 0.1600950 1.0927900 -P 3 - 1 1.2779000 -0.0175130 - 2 0.3975900 0.2445330 - 3 0.1600950 0.8049340 +1 0.1277900000E+01 -0.2276069245E+00 +2 0.3975900000E+00 0.1445835873E-02 +3 0.1600950000E+00 0.1092794439E+01 S 1 - 1 0.0556577 1.0000000 +1 0.5565770000E-01 0.1000000000E+01 +P 6 +1 0.2396680000E+03 0.4602845582E-02 +2 0.5744190000E+02 0.3319896813E-01 +3 0.1828590000E+02 0.1362818692E+00 +4 0.6599140000E+01 0.3304756828E+00 +5 0.2490490000E+01 0.4491455689E+00 +6 0.9445450000E+00 0.2657037450E+00 +P 3 +1 0.1277900000E+01 -0.1751260189E-01 +2 0.3975900000E+00 0.2445330264E+00 +3 0.1600950000E+00 0.8049340867E+00 P 1 - 1 0.0556577 1.0000000 +1 0.5565770000E-01 0.1000000000E+01 SILICON S 6 - 1 16115.9000000 0.00195948 - 2 2425.5800000 0.01492880 - 3 553.8670000 0.07284780 - 4 156.3400000 0.24613000 - 5 50.0683000 0.48591400 - 6 17.0178000 0.32500200 +1 0.1611590000E+05 0.1959480216E-02 +2 0.2425580000E+04 0.1492880164E-01 +3 0.5538670000E+03 0.7284780801E-01 +4 0.1563400000E+03 0.2461300271E+00 +5 0.5006830000E+02 0.4859140535E+00 +6 0.1701780000E+02 0.3250020358E+00 S 6 - 1 292.7180000 -0.0027809 - 2 69.8731000 -0.0357146 - 3 22.3363000 -0.1149850 - 4 8.1503900 0.0935634 - 5 3.1345800 0.6030170 - 6 1.2254300 0.4189590 -P 6 - 1 292.7180000 0.0044383 - 2 69.8731000 0.0326679 - 3 22.3363000 0.1347210 - 4 8.1503900 0.3286780 - 5 3.1345800 0.4496400 - 6 1.2254300 0.2613720 +1 0.2927180000E+03 -0.2780941415E-02 +2 0.6987310000E+02 -0.3571461817E-01 +3 0.2233630000E+02 -0.1149850585E+00 +4 0.8150390000E+01 0.9356344760E-01 +5 0.3134580000E+01 0.6030173068E+00 +6 0.1225430000E+01 0.4189592131E+00 S 3 - 1 1.7273800 -0.2446300 - 2 0.5729220 0.0043157 - 3 0.2221920 1.0981800 -P 3 - 1 1.7273800 -0.0177951 - 2 0.5729220 0.2535390 - 3 0.2221920 0.8006690 +1 0.1727380000E+01 -0.2446310042E+00 +2 0.5729220000E+00 0.4315737717E-02 +3 0.2221920000E+00 0.1098184508E+01 S 1 - 1 0.0778369 1.0000000 +1 0.7783690000E-01 0.1000000000E+01 +P 6 +1 0.2927180000E+03 0.4438264521E-02 +2 0.6987310000E+02 0.3266793328E-01 +3 0.2233630000E+02 0.1347211372E+00 +4 0.8150390000E+01 0.3286783348E+00 +5 0.3134580000E+01 0.4496404580E+00 +6 0.1225430000E+01 0.2613722662E+00 +P 3 +1 0.1727380000E+01 -0.1779510605E-01 +2 0.5729220000E+00 0.2535390863E+00 +3 0.2221920000E+00 0.8006692724E+00 P 1 - 1 0.0778369 1.0000000 +1 0.7783690000E-01 0.1000000000E+01 PHOSPHORUS S 6 - 1 19413.3000000 0.0018516 - 2 2909.4200000 0.0142062 - 3 661.3640000 0.0699995 - 4 185.7590000 0.2400790 - 5 59.1943000 0.4847620 - 6 20.0310000 0.3352000 +1 0.1941330000E+05 0.1851598923E-02 +2 0.2909420000E+04 0.1420619174E-01 +3 0.6613640000E+03 0.6999945928E-01 +4 0.1857590000E+03 0.2400788603E+00 +5 0.5919430000E+02 0.4847617180E+00 +6 0.2003100000E+02 0.3351998050E+00 S 6 - 1 339.4780000 -0.0027822 - 2 81.0101000 -0.0360499 - 3 25.8780000 -0.1166310 - 4 9.4522100 0.0968328 - 5 3.6656600 0.6144180 - 6 1.4674600 0.4037980 -P 6 - 1 339.4780000 0.0045646 - 2 81.0101000 0.0336936 - 3 25.8780000 0.1397550 - 4 9.4522100 0.3393620 - 5 3.6656600 0.4509210 - 6 1.4674600 0.2385860 +1 0.3394780000E+03 -0.2782170105E-02 +2 0.8101010000E+02 -0.3604990135E-01 +3 0.2587800000E+02 -0.1166310044E+00 +4 0.9452210000E+01 0.9683280364E-01 +5 0.3665660000E+01 0.6144180231E+00 +6 0.1467460000E+01 0.4037980152E+00 S 3 - 1 2.1562300 -0.2529230 - 2 0.7489970 0.0328517 - 3 0.2831450 1.0812500 -P 3 - 1 2.1562300 -0.0177653 - 2 0.7489970 0.2740580 - 3 0.2831450 0.7854210 +1 0.2156230000E+01 -0.2529241139E+00 +2 0.7489970000E+00 0.3285184468E-01 +3 0.2831450000E+00 0.1081254762E+01 S 1 - 1 0.0998317 1.0000000 +1 0.9983170000E-01 0.1000000000E+01 +P 6 +1 0.3394780000E+03 0.4564616191E-02 +2 0.8101010000E+02 0.3369357188E-01 +3 0.2587800000E+02 0.1397548834E+00 +4 0.9452210000E+01 0.3393617168E+00 +5 0.3665660000E+01 0.4509206237E+00 +6 0.1467460000E+01 0.2385858009E+00 +P 3 +1 0.2156230000E+01 -0.1776531273E-01 +2 0.7489970000E+00 0.2740581964E+00 +3 0.2831450000E+00 0.7854215630E+00 P 1 - 1 0.0998317 1.0000000 +1 0.9983170000E-01 0.1000000000E+01 SULFUR S 6 - 1 21917.1000000 0.0018690 - 2 3301.4900000 0.0142300 - 3 754.1460000 0.0696960 - 4 212.7110000 0.2384870 - 5 67.9896000 0.4833070 - 6 23.0515000 0.3380740 +1 0.2191710000E+05 0.1869240849E-02 +2 0.3301490000E+04 0.1423030646E-01 +3 0.7541460000E+03 0.6969623166E-01 +4 0.2127110000E+03 0.2384871083E+00 +5 0.6798960000E+02 0.4833072195E+00 +6 0.2305150000E+02 0.3380741536E+00 S 6 - 1 423.7350000 -0.0023767 - 2 100.7100000 -0.0316930 - 3 32.1599000 -0.1133170 - 4 11.8079000 0.0560900 - 5 4.6311000 0.5922550 - 6 1.8702500 0.4550060 -P 6 - 1 423.7350000 0.0040610 - 2 100.7100000 0.0306810 - 3 32.1599000 0.1304520 - 4 11.8079000 0.3272050 - 5 4.6311000 0.4528510 - 6 1.8702500 0.2560420 +1 0.4237350000E+03 -0.2376770499E-02 +2 0.1007100000E+03 -0.3169300665E-01 +3 0.3215990000E+02 -0.1133170238E+00 +4 0.1180790000E+02 0.5609001177E-01 +5 0.4631100000E+01 0.5922551243E+00 +6 0.1870250000E+01 0.4550060955E+00 S 3 - 1 2.6158400 -0.2503740 - 2 0.9221670 0.0669570 - 3 0.3412870 1.0545100 -P 3 - 1 2.6158400 -0.0145110 - 2 0.9221670 0.3102630 - 3 0.3412870 0.7544830 +1 0.2615840000E+01 -0.2503731142E+00 +2 0.9221670000E+00 0.6695676310E-01 +3 0.3412870000E+00 0.1054506269E+01 S 1 - 1 0.1171670 1.0000000 +1 0.1171670000E+00 0.1000000000E+01 +P 6 +1 0.4237350000E+03 0.4061009982E-02 +2 0.1007100000E+03 0.3068129986E-01 +3 0.3215990000E+02 0.1304519994E+00 +4 0.1180790000E+02 0.3272049985E+00 +5 0.4631100000E+01 0.4528509980E+00 +6 0.1870250000E+01 0.2560419989E+00 +P 3 +1 0.2615840000E+01 -0.1451048955E-01 +2 0.9221670000E+00 0.3102627765E+00 +3 0.3412870000E+00 0.7544824565E+00 P 1 - 1 0.1171670 1.0000000 +1 0.1171670000E+00 0.1000000000E+01 CHLORINE S 6 - 1 25180.1000000 0.0018330 - 2 3780.3500000 0.0140340 - 3 860.4740000 0.0690970 - 4 242.1450000 0.2374520 - 5 77.3349000 0.4830340 - 6 26.2470000 0.3398560 +1 0.2518010000E+05 0.1832959848E-02 +2 0.3780350000E+04 0.1403419883E-01 +3 0.8604740000E+03 0.6909739426E-01 +4 0.2421450000E+03 0.2374519803E+00 +5 0.7733490000E+02 0.4830339599E+00 +6 0.2624700000E+02 0.3398559718E+00 S 6 - 1 491.7650000 -0.0022974 - 2 116.9840000 -0.0307140 - 3 37.4153000 -0.1125280 - 4 13.7834000 0.0450160 - 5 5.4521500 0.5893530 - 6 2.2258800 0.4652060 -P 6 - 1 491.7650000 0.0039894 - 2 116.9840000 0.0303180 - 3 37.4153000 0.1298800 - 4 13.7834000 0.3279510 - 5 5.4521500 0.4535270 - 6 2.2258800 0.2521540 +1 0.4917650000E+03 -0.2297391417E-02 +2 0.1169840000E+03 -0.3071371894E-01 +3 0.3741530000E+02 -0.1125280694E+00 +4 0.1378340000E+02 0.4501632776E-01 +5 0.5452150000E+01 0.5893533634E+00 +6 0.2225880000E+01 0.4652062868E+00 S 3 - 1 3.1864900 -0.2518300 - 2 1.1442700 0.0615890 - 3 0.4203770 1.0601800 -P 3 - 1 3.1864900 -0.0142990 - 2 1.1442700 0.3235720 - 3 0.4203770 0.7435070 +1 0.3186490000E+01 -0.2518280280E+00 +2 0.1144270000E+01 0.6158925141E-01 +3 0.4203770000E+00 0.1060184328E+01 S 1 - 1 0.1426570 1.0000000 +1 0.1426570000E+00 0.1000000000E+01 +P 6 +1 0.4917650000E+03 0.3989400879E-02 +2 0.1169840000E+03 0.3031770668E-01 +3 0.3741530000E+02 0.1298800286E+00 +4 0.1378340000E+02 0.3279510723E+00 +5 0.5452150000E+01 0.4535271000E+00 +6 0.2225880000E+01 0.2521540556E+00 +P 3 +1 0.3186490000E+01 -0.1429931472E-01 +2 0.1144270000E+01 0.3235723331E+00 +3 0.4203770000E+00 0.7435077653E+00 P 1 - 1 0.1426570 1.0000000 +1 0.1426570000E+00 0.1000000000E+01 ARGON S 6 - 1 28348.3000000 0.00182526 - 2 4257.6200000 0.01396860 - 3 969.8570000 0.06870730 - 4 273.2630000 0.23620400 - 5 87.3695000 0.48221400 - 6 29.6867000 0.34204300 +1 0.2834830000E+05 0.1825260192E-02 +2 0.4257620000E+04 0.1396860147E-01 +3 0.9698570000E+03 0.6870730723E-01 +4 0.2732630000E+03 0.2362040249E+00 +5 0.8736950000E+02 0.4822140508E+00 +6 0.2968670000E+02 0.3420430360E+00 S 6 - 1 575.8910000 -0.0021597 - 2 136.8160000 -0.0290775 - 3 43.8098000 -0.1108270 - 4 16.2094000 0.0276999 - 5 6.4608400 0.5776130 - 6 2.6511400 0.4886880 -P 6 - 1 575.8910000 0.0038066 - 2 136.8160000 0.0292305 - 3 43.8098000 0.1264670 - 4 16.2094000 0.3235100 - 5 6.4608400 0.4548960 - 6 2.6511400 0.2566300 +1 0.5758910000E+03 -0.2159720895E-02 +2 0.1368160000E+03 -0.2907751206E-01 +3 0.4380980000E+02 -0.1108270460E+00 +4 0.1620940000E+02 0.2769991148E-01 +5 0.6460840000E+01 0.5776132395E+00 +6 0.2651140000E+01 0.4886882026E+00 S 3 - 1 3.8602800 -0.2555920 - 2 1.4137300 0.0378066 - 3 0.5166460 1.0805600 -P 3 - 1 3.8602800 -0.0159197 - 2 1.4137300 0.3246460 - 3 0.5166460 0.7439900 +1 0.3860280000E+01 -0.2555929604E+00 +2 0.1413730000E+01 0.3780674206E-01 +3 0.5166460000E+00 0.1080564060E+01 S 1 - 1 0.1738880 1.0000000 +1 0.1738880000E+00 0.1000000000E+01 +P 6 +1 0.5758910000E+03 0.3806649842E-02 +2 0.1368160000E+03 0.2923049879E-01 +3 0.4380980000E+02 0.1264669948E+00 +4 0.1620940000E+02 0.3235099866E+00 +5 0.6460840000E+01 0.4548959811E+00 +6 0.2651140000E+01 0.2566299894E+00 +P 3 +1 0.3860280000E+01 -0.1591969040E-01 +2 0.1413730000E+01 0.3246458042E+00 +3 0.5166460000E+00 0.7439895512E+00 P 1 - 1 0.1738880 1.0000000 +1 0.1738880000E+00 0.1000000000E+01 POTASSIUM S 6 - 1 31594.4200000 1.828010E-03 - 2 4744.3300000 1.399403E-02 - 3 1080.4190000 6.887129E-02 - 4 304.2338000 2.369760E-01 - 5 97.2458600 4.829040E-01 - 6 33.0249500 3.404795E-01 +1 0.3159442000E+05 0.1828009922E-02 +2 0.4744330000E+04 0.1399402940E-01 +3 0.1080419000E+04 0.6887128707E-01 +4 0.3042338000E+03 0.2369759899E+00 +5 0.9724586000E+02 0.4829039794E+00 +6 0.3302495000E+02 0.3404794855E+00 S 6 - 1 622.7625000 -0.0025030 - 2 147.8839000 -0.0331555 - 3 47.3273500 -0.1226387 - 4 17.5149500 0.0535364 - 5 6.9227220 0.6193860 - 6 2.7682770 0.4345878 -P 6 - 1 622.7625000 0.0040946 - 2 147.8839000 0.0314520 - 3 47.3273500 0.1351558 - 4 17.5149500 0.3390500 - 5 6.9227220 0.4629455 - 6 2.7682770 0.2242638 +1 0.6227625000E+03 -0.2502975932E-02 +2 0.1478839000E+03 -0.3315549910E-01 +3 0.4732735000E+02 -0.1226386967E+00 +4 0.1751495000E+02 0.5353642855E-01 +5 0.6922722000E+01 0.6193859832E+00 +6 0.2768277000E+01 0.4345877882E+00 S 6 - 1 11.8480200 0.0127769 - 2 4.0792110 0.2098767 - 3 1.7634810 -0.0030953 - 4 0.7889270 -0.5593884 - 5 0.3503870 -0.5134760 - 6 0.1463440 -0.0659803 -P 6 - 1 11.8480200 -0.0122138 - 2 4.0792110 -0.0069005 - 3 1.7634810 0.2007466 - 4 0.7889270 0.4281332 - 5 0.3503870 0.3970156 - 6 0.1463440 0.1104718 +1 0.1184802000E+02 0.1277689027E-01 +2 0.4079211000E+01 0.2098767044E+00 +3 0.1763481000E+01 -0.3095274065E-02 +4 0.7889270000E+00 -0.5593884117E+00 +5 0.3503870000E+00 -0.5134760107E+00 +6 0.1463440000E+00 -0.6598035138E-01 S 3 - 1 0.7168010 -0.0523777 - 2 0.2337410 -0.2798503 - 3 0.0386750 1.1415470 -P 3 - 1 0.7168010 0.0316430 - 2 0.2337410 -0.0404616 - 3 0.0386750 1.0120290 +1 0.7168010000E+00 -0.5237766157E-01 +2 0.2337410000E+00 -0.2798499878E+00 +3 0.3867500000E-01 0.1141545727E+01 S 1 - 1 0.0165210 1.0000000 +1 0.1652100000E-01 0.1000000000E+01 +P 6 +1 0.6227625000E+03 0.4094636754E-02 +2 0.1478839000E+03 0.3145198811E-01 +3 0.4732735000E+02 0.1351557919E+00 +4 0.1751495000E+02 0.3390499796E+00 +5 0.6922722000E+01 0.4629454722E+00 +6 0.2768277000E+01 0.2242637865E+00 +P 6 +1 0.1184802000E+02 -0.1221377161E-01 +2 0.4079211000E+01 -0.6900537911E-02 +3 0.1763481000E+01 0.2007466265E+00 +4 0.7889270000E+00 0.4281332565E+00 +5 0.3503870000E+00 0.3970156524E+00 +6 0.1463440000E+00 0.1104718146E+00 +P 3 +1 0.7168010000E+00 0.3164300053E-01 +2 0.2337410000E+00 -0.4046160068E-01 +3 0.3867500000E-01 0.1012029017E+01 P 1 - 1 0.0165210 1.0000000 +1 0.1652100000E-01 0.1000000000E+01 +D 3 +1 0.9029078000E+01 0.8747672000E-01 +2 0.2285045000E+01 0.3795635000E+00 +3 0.6638920000E+00 0.7180393000E+00 +D 1 +1 0.1793890000E+00 1.0000000 CALCIUM S 6 - 1 35264.8600000 1.813501E-03 - 2 5295.5030000 1.388493E-02 - 3 1206.0200000 6.836162E-02 - 4 339.6839000 2.356188E-01 - 5 108.6264000 4.820639E-01 - 6 36.9210300 3.429819E-01 +1 0.3526486000E+05 0.1813501124E-02 +2 0.5295503000E+04 0.1388493095E-01 +3 0.1206020000E+04 0.6836162469E-01 +4 0.3396839000E+03 0.2356188162E+00 +5 0.1086264000E+03 0.4820639331E+00 +6 0.3692103000E+02 0.3429819235E+00 S 6 - 1 706.3096000 0.0024482 - 2 167.8187000 0.0324150 - 3 53.8255800 0.1226219 - 4 20.0163800 -0.0431696 - 5 7.9702790 -0.6126995 - 6 3.2120590 -0.4487540 -P 6 - 1 706.3096000 0.0040204 - 2 167.8187000 0.0310060 - 3 53.8255800 0.1337279 - 4 20.0163800 0.3367983 - 5 7.9702790 0.4631281 - 6 3.2120590 0.2257532 +1 0.7063096000E+03 0.2448225082E-02 +2 0.1678187000E+03 0.3241504109E-01 +3 0.5382558000E+02 0.1226219041E+00 +4 0.2001638000E+02 -0.4316965145E-01 +5 0.7970279000E+01 -0.6126995206E+00 +6 0.3212059000E+01 -0.4487540151E+00 S 6 - 1 14.1951800 0.0108450 - 2 4.8808280 0.2088333 - 3 2.1603900 0.0315034 - 4 0.9878990 -0.5526518 - 5 0.4495170 -0.5437997 - 6 0.1873870 -0.0666934 -P 6 - 1 14.1951800 -0.0128962 - 2 4.8808280 -0.0102520 - 3 2.1603900 0.1959781 - 4 0.9878990 0.4357933 - 5 0.4495170 0.3996452 - 6 0.1873870 0.0971364 +1 0.1419518000E+02 0.1084500055E-01 +2 0.4880828000E+01 0.2088333107E+00 +3 0.2160390000E+01 0.3150338161E-01 +4 0.9878990000E+00 -0.5526518282E+00 +5 0.4495170000E+00 -0.5437997277E+00 +6 0.1873870000E+00 -0.6669342340E-01 S 3 - 1 1.0322710 -0.0443972 - 2 0.3811710 -0.3284563 - 3 0.0651310 1.1630100 -P 3 - 1 1.0322710 -0.4298621 - 2 0.3811710 0.0069358 - 3 0.0651310 0.9705933 +1 0.1032271000E+01 -0.4439718086E-01 +2 0.3811710000E+00 -0.3284561584E+00 +3 0.6513100000E-01 0.1163009499E+01 S 1 - 1 0.0260100 1.0000000 +1 0.2601000000E-01 0.1000000000E+01 +P 6 +1 0.7063096000E+03 0.4020370978E-02 +2 0.1678187000E+03 0.3100600983E-01 +3 0.5382558000E+02 0.1337278993E+00 +4 0.2001638000E+02 0.3367982982E+00 +5 0.7970279000E+01 0.4631280975E+00 +6 0.3212059000E+01 0.2257531988E+00 +P 6 +1 0.1419518000E+02 -0.1289621138E-01 +2 0.4880828000E+01 -0.1025198110E-01 +3 0.2160390000E+01 0.1959781209E+00 +4 0.9878990000E+00 0.4357933466E+00 +5 0.4495170000E+00 0.3996452427E+00 +6 0.1873870000E+00 0.9713637038E-01 +P 3 +1 0.1032271000E+01 -0.4298620974E+00 +2 0.3811710000E+00 0.6935828957E-02 +3 0.6513100000E-01 0.9705932940E+00 P 1 - 1 0.0260100 1.0000000 +1 0.2601000000E-01 0.1000000000E+01 +D 3 +1 0.1011067000E+02 0.8747672000E-01 +2 0.2558769000E+01 0.3795635000E+00 +3 0.7434200000E+00 0.7180393000E+00 +D 1 +1 0.2008780000E+00 1.0000000 SCANDIUM S 6 - 1 39088.9800000 1.803263E-03 - 2 5869.7920000 1.380769E-02 - 3 1336.9100000 6.800396E-02 - 4 376.6031000 2.347099E-01 - 5 120.4679000 4.815690E-01 - 6 40.9803200 3.445652E-01 +1 0.3908898000E+05 0.1803262955E-02 +2 0.5869792000E+04 0.1380768965E-01 +3 0.1336910000E+04 0.6800395829E-01 +4 0.3766031000E+03 0.2347098941E+00 +5 0.1204679000E+03 0.4815689879E+00 +6 0.4098032000E+02 0.3445651913E+00 S 6 - 1 786.2852000 0.0024519 - 2 186.8870000 0.0325958 - 3 60.0093500 0.1238242 - 4 22.2588300 -0.0435989 - 5 8.8851490 -0.6177181 - 6 3.6092110 -0.4432823 -P 6 - 1 786.2852000 0.0040395 - 2 186.8870000 0.0312257 - 3 60.0093500 0.1349833 - 4 22.2588300 0.3424793 - 5 8.8851490 0.4623113 - 6 3.6092110 0.2177524 +1 0.7862852000E+03 0.2451863032E-02 +2 0.1868870000E+03 0.3259579042E-01 +3 0.6000935000E+02 0.1238242016E+00 +4 0.2225883000E+02 -0.4359890057E-01 +5 0.8885149000E+01 -0.6177181080E+00 +6 0.3609211000E+01 -0.4432823058E+00 S 6 - 1 29.8435500 -0.0025863 - 2 9.5423830 0.0718842 - 3 4.0567900 0.2503260 - 4 1.7047030 -0.2991003 - 5 0.7062340 -0.7446818 - 6 0.2795360 -0.1799776 -P 6 - 1 29.8435500 -0.0060967 - 2 9.5423830 -0.0262888 - 3 4.0567900 0.0509100 - 4 1.7047030 0.3798097 - 5 0.7062340 0.5170883 - 6 0.2795360 0.1829772 +1 0.2984355000E+02 -0.2586302031E-02 +2 0.9542383000E+01 0.7188424085E-01 +3 0.4056790000E+01 0.2503260030E+00 +4 0.1704703000E+01 -0.2991003035E+00 +5 0.7062340000E+00 -0.7446818088E+00 +6 0.2795360000E+00 -0.1799776021E+00 S 3 - 1 1.0656090 0.0648298 - 2 0.4259330 0.3253756 - 3 0.0763200 -1.1708060 -P 3 - 1 1.0656090 -0.2938440 - 2 0.4259330 0.0923532 - 3 0.0763200 0.9847930 +1 0.1065609000E+01 0.6482978223E-01 +2 0.4259330000E+00 0.3253756112E+00 +3 0.7632000000E-01 -0.1170806040E+01 S 1 - 1 0.0295940 1.0000000 +1 0.2959400000E-01 0.1000000000E+01 +P 6 +1 0.7862852000E+03 0.4039529691E-02 +2 0.1868870000E+03 0.3122569761E-01 +3 0.6000935000E+02 0.1349832897E+00 +4 0.2225883000E+02 0.3424792738E+00 +5 0.8885149000E+01 0.4623112646E+00 +6 0.3609211000E+01 0.2177523833E+00 +P 6 +1 0.2984355000E+02 -0.6096652719E-02 +2 0.9542383000E+01 -0.2628884310E-01 +3 0.4056790000E+01 0.5091001601E-01 +4 0.1704703000E+01 0.3798097448E+00 +5 0.7062340000E+00 0.5170883610E+00 +6 0.2795360000E+00 0.1829772216E+00 +P 3 +1 0.1065609000E+01 -0.2938439989E+00 +2 0.4259330000E+00 0.9235322967E-01 +3 0.7632000000E-01 0.9847929965E+00 P 1 - 1 0.0295940 1.0000000 +1 0.2959400000E-01 0.1000000000E+01 D 3 - 1 11.1470100 8.747672E-02 - 2 2.8210430 3.795635E-01 - 3 0.8196200 7.180393E-01 +1 0.1114701000E+02 0.8747672298E-01 +2 0.2821043000E+01 0.3795635129E+00 +3 0.8196200000E+00 0.7180393244E+00 D 1 - 1 0.2214680 1.0000000 +1 0.2214680000E+00 1.0000000 TITANIUM S 6 - 1 43152.9500000 1.791872E-03 - 2 6479.5710000 1.372392E-02 - 3 1475.6750000 6.762830E-02 - 4 415.6991000 2.337642E-01 - 5 133.0006000 4.810696E-01 - 6 45.2722200 3.462280E-01 +1 0.4315295000E+05 0.1791871976E-02 +2 0.6479571000E+04 0.1372391982E-01 +3 0.1475675000E+04 0.6762829911E-01 +4 0.4156991000E+03 0.2337641969E+00 +5 0.1330006000E+03 0.4810695937E+00 +6 0.4527222000E+02 0.3462279954E+00 S 6 - 1 874.6826000 0.0024310 - 2 207.9785000 0.0323303 - 3 66.8791800 0.1242520 - 4 24.8734700 -0.0390390 - 5 9.9684410 -0.6171789 - 6 4.0638260 -0.4473097 -P 6 - 1 874.6826000 0.0040177 - 2 207.9785000 0.0311397 - 3 66.8791800 0.1349077 - 4 24.8734700 0.3431672 - 5 9.9684410 0.4625760 - 6 4.0638260 0.2154603 +1 0.8746826000E+03 0.2431008053E-02 +2 0.2079785000E+03 0.3233027071E-01 +3 0.6687918000E+02 0.1242520027E+00 +4 0.2487347000E+02 -0.3903905085E-01 +5 0.9968441000E+01 -0.6171789135E+00 +6 0.4063826000E+01 -0.4473097098E+00 S 6 - 1 33.6436300 -0.0029404 - 2 10.8756500 0.0716310 - 3 4.6282250 0.2528915 - 4 1.9501260 -0.2966401 - 5 0.8094520 -0.7432215 - 6 0.3204740 -0.1853520 -P 6 - 1 33.6436300 -0.0063116 - 2 10.8756500 -0.0269764 - 3 4.6282250 0.0531685 - 4 1.9501260 0.3845549 - 5 0.8094520 0.5127662 - 6 0.3204740 0.1811135 +1 0.3364363000E+02 -0.2940357957E-02 +2 0.1087565000E+02 0.7163102894E-01 +3 0.4628225000E+01 0.2528914963E+00 +4 0.1950126000E+01 -0.2966400956E+00 +5 0.8094520000E+00 -0.7432214890E+00 +6 0.3204740000E+00 -0.1853519973E+00 S 3 - 1 1.2241480 0.0635147 - 2 0.4842630 0.3151404 - 3 0.0840960 -1.1625950 -P 3 - 1 1.2241480 -0.2112070 - 2 0.4842630 0.0777200 - 3 0.0840960 0.9898214 +1 0.1224148000E+01 0.6351460717E-01 +2 0.4842630000E+00 0.3151401875E+00 +3 0.8409600000E-01 -0.1162594216E+01 S 1 - 1 0.0320360 1.0000000 +1 0.3203600000E-01 0.1000000000E+01 +P 6 +1 0.8746826000E+03 0.4017679296E-02 +2 0.2079785000E+03 0.3113966230E-01 +3 0.6687918000E+02 0.1349077100E+00 +4 0.2487347000E+02 0.3431672253E+00 +5 0.9968441000E+01 0.4625760341E+00 +6 0.4063826000E+01 0.2154603159E+00 +P 6 +1 0.3364363000E+02 -0.6311620001E-02 +2 0.1087565000E+02 -0.2697638000E-01 +3 0.4628225000E+01 0.5316847001E-01 +4 0.1950126000E+01 0.3845549000E+00 +5 0.8094520000E+00 0.5127662001E+00 +6 0.3204740000E+00 0.1811135000E+00 +P 3 +1 0.1224148000E+01 -0.2112070099E+00 +2 0.4842630000E+00 0.7771998364E-01 +3 0.8409600000E-01 0.9898214464E+00 P 1 - 1 0.0320360 1.0000000 +1 0.3203600000E-01 0.1000000000E+01 D 3 - 1 13.6908500 8.589418E-02 - 2 3.5131540 3.784671E-01 - 3 1.0404340 7.161239E-01 +1 0.1369085000E+02 0.8589417880E-01 +2 0.3513154000E+01 0.3784670947E+00 +3 0.1040434000E+01 0.7161238900E+00 D 1 - 1 0.2869620 1.0000000 +1 0.2869620000E+00 1.0000000 VANADIUM S 6 - 1 47354.3300000 1.784513E-03 - 2 7110.7870000 1.366754E-02 - 3 1619.5910000 6.736122E-02 - 4 456.3379000 2.330552E-01 - 5 146.0606000 4.806316E-01 - 6 49.7579100 3.474802E-01 +1 0.4735433000E+05 0.1784512997E-02 +2 0.7110787000E+04 0.1366753998E-01 +3 0.1619591000E+04 0.6736121989E-01 +4 0.4563379000E+03 0.2330551996E+00 +5 0.1460606000E+03 0.4806315992E+00 +6 0.4975791000E+02 0.3474801994E+00 S 6 - 1 968.1484000 0.0024106 - 2 230.2821000 0.0320724 - 3 74.1459100 0.1245942 - 4 27.6410700 -0.0348218 - 5 11.1147500 -0.6167374 - 6 4.5431130 -0.4509844 -P 6 - 1 968.1484000 0.0039950 - 2 230.2821000 0.0310406 - 3 74.1459100 0.1347747 - 4 27.6410700 0.3437279 - 5 11.1147500 0.4628759 - 6 4.5431130 0.2135547 +1 0.9681484000E+03 0.2410599011E-02 +2 0.2302821000E+03 0.3207243014E-01 +3 0.7414591000E+02 0.1245942006E+00 +4 0.2764107000E+02 -0.3482177015E-01 +5 0.1111475000E+02 -0.6167374027E+00 +6 0.4543113000E+01 -0.4509844020E+00 S 6 - 1 37.6405000 -0.0032332 - 2 12.2823800 0.0713074 - 3 5.2333660 0.2543820 - 4 2.2089500 -0.2933887 - 5 0.9178800 -0.7415695 - 6 0.3634120 -0.1909410 -P 6 - 1 37.6405000 -0.0064941 - 2 12.2823800 -0.0275345 - 3 5.2333660 0.0551628 - 4 2.2089500 0.3879672 - 5 0.9178800 0.5090258 - 6 0.3634120 0.1803840 +1 0.3764050000E+02 -0.3233199384E-02 +2 0.1228238000E+02 0.7130744847E-01 +3 0.5233366000E+01 0.2543820302E+00 +4 0.2208950000E+01 -0.2933887348E+00 +5 0.9178800000E+00 -0.7415695881E+00 +6 0.3634120000E+00 -0.1909410227E+00 S 3 - 1 1.3927810 0.0613970 - 2 0.5439130 0.3061130 - 3 0.0914760 -1.1548900 -P 3 - 1 1.3927810 -0.1891265 - 2 0.5439130 0.0800545 - 3 0.0914760 0.9877399 +1 0.1392781000E+01 0.6139702133E-01 +2 0.5439130000E+00 0.3061129568E+00 +3 0.9147600000E-01 -0.1154889837E+01 S 1 - 1 0.0343120 1.0000000 +1 0.3431200000E-01 0.1000000000E+01 +P 6 +1 0.9681484000E+03 0.3995005174E-02 +2 0.2302821000E+03 0.3104061135E-01 +3 0.7414591000E+02 0.1347747059E+00 +4 0.2764107000E+02 0.3437279150E+00 +5 0.1111475000E+02 0.4628759202E+00 +6 0.4543113000E+01 0.2135547093E+00 +P 6 +1 0.3764050000E+02 -0.6494056098E-02 +2 0.1228238000E+02 -0.2753453042E-01 +3 0.5233366000E+01 0.5516284083E-01 +4 0.2208950000E+01 0.3879672059E+00 +5 0.9178800000E+00 0.5090258077E+00 +6 0.3634120000E+00 0.1803840027E+00 +P 3 +1 0.1392781000E+01 -0.1891264918E+00 +2 0.5439130000E+00 0.8005452654E-01 +3 0.9147600000E-01 0.9877398574E+00 P 1 - 1 0.0343120 1.0000000 +1 0.3431200000E-01 0.1000000000E+01 D 3 - 1 16.0502500 8.599899E-02 - 2 4.1600630 3.802996E-01 - 3 1.2432650 7.127659E-01 +1 0.1605025000E+02 0.8599899166E-01 +2 0.4160063000E+01 0.3802996074E+00 +3 0.1243265000E+01 0.7127659138E+00 D 1 - 1 0.3442770 1.0000000 +1 0.3442770000E+00 1.0000000 CHROMIUM S 6 - 1 51789.8100000 1.776182E-03 - 2 7776.8490000 1.360476E-02 - 3 1771.3850000 6.706925E-02 - 4 499.1588000 2.323104E-01 - 5 159.7982000 4.802410E-01 - 6 54.4702100 3.487653E-01 +1 0.5178981000E+05 0.1776181956E-02 +2 0.7776849000E+04 0.1360475966E-01 +3 0.1771385000E+04 0.6706924832E-01 +4 0.4991588000E+03 0.2323103942E+00 +5 0.1597982000E+03 0.4802409880E+00 +6 0.5447021000E+02 0.3487652913E+00 S 6 - 1 1064.3280000 0.0023997 - 2 253.2138000 0.0319489 - 3 81.6092400 0.1250868 - 4 30.4819300 -0.0322187 - 5 12.2943900 -0.6172284 - 6 5.0377220 -0.4525936 -P 6 - 1 1064.3280000 0.0039870 - 2 253.2138000 0.0310466 - 3 81.6092400 0.1350518 - 4 30.4819300 0.3448865 - 5 12.2943900 0.4628571 - 6 5.0377220 0.2110426 +1 0.1064328000E+04 0.2399669027E-02 +2 0.2532138000E+03 0.3194886035E-01 +3 0.8160924000E+02 0.1250868014E+00 +4 0.3048193000E+02 -0.3221866036E-01 +5 0.1229439000E+02 -0.6172284069E+00 +6 0.5037722000E+01 -0.4525936050E+00 S 6 - 1 41.5629100 -0.0034542 - 2 13.6762700 0.0721843 - 3 5.8443900 0.2544820 - 4 2.4716090 -0.2934534 - 5 1.0283080 -0.7385455 - 6 0.4072500 -0.1947157 -P 6 - 1 41.5629100 -0.0067225 - 2 13.6762700 -0.0280647 - 3 5.8443900 0.0582003 - 4 2.4716090 0.3916988 - 5 1.0283080 0.5047823 - 6 0.4072500 0.1790290 +1 0.4156291000E+02 -0.3454215978E-02 +2 0.1367627000E+02 0.7218427953E-01 +3 0.5844390000E+01 0.2544819984E+00 +4 0.2471609000E+01 -0.2934533981E+00 +5 0.1028308000E+01 -0.7385454952E+00 +6 0.4072500000E+00 -0.1947156987E+00 S 3 - 1 1.5714640 0.0589222 - 2 0.6055800 0.2976055 - 3 0.0985610 -1.1475060 -P 3 - 1 1.5714640 -0.1930100 - 2 0.6055800 0.0960562 - 3 0.0985610 0.9817609 +1 0.1571464000E+01 0.5892221460E-01 +2 0.6055800000E+00 0.2976056242E+00 +3 0.9856100000E-01 -0.1147506479E+01 S 1 - 1 0.0364590 1.0000000 +1 0.3645900000E-01 0.1000000000E+01 +P 6 +1 0.1064328000E+04 0.3986996969E-02 +2 0.2532138000E+03 0.3104661976E-01 +3 0.8160924000E+02 0.1350517989E+00 +4 0.3048193000E+02 0.3448864973E+00 +5 0.1229439000E+02 0.4628570964E+00 +6 0.5037722000E+01 0.2110425984E+00 +P 6 +1 0.4156291000E+02 -0.6722497017E-02 +2 0.1367627000E+02 -0.2806471007E-01 +3 0.5844390000E+01 0.5820028015E-01 +4 0.2471609000E+01 0.3916988010E+00 +5 0.1028308000E+01 0.5047823013E+00 +6 0.4072500000E+00 0.1790290005E+00 +P 3 +1 0.1571464000E+01 -0.1930100080E+00 +2 0.6055800000E+00 0.9605620398E-01 +3 0.9856100000E-01 0.9817609407E+00 P 1 - 1 0.0364590 1.0000000 +1 0.3645900000E-01 0.1000000000E+01 D 3 - 1 18.4193000 8.650816E-02 - 2 4.8126610 3.826699E-01 - 3 1.4464470 7.093772E-01 +1 0.1841930000E+02 0.8650816335E-01 +2 0.4812661000E+01 0.3826699148E+00 +3 0.1446447000E+01 0.7093772274E+00 D 1 - 1 0.4004130 1.0000000 +1 0.4004130000E+00 1.0000000 MANGANESE S 6 - 1 56347.1400000 1.771580E-03 - 2 8460.9430000 1.357081E-02 - 3 1927.3250000 6.690605E-02 - 4 543.2343000 2.318541E-01 - 5 173.9905000 4.799046E-01 - 6 59.3600500 3.495737E-01 +1 0.5634714000E+05 0.1771579986E-02 +2 0.8460943000E+04 0.1357080989E-01 +3 0.1927325000E+04 0.6690604948E-01 +4 0.5432343000E+03 0.2318540982E+00 +5 0.1739905000E+03 0.4799045963E+00 +6 0.5936005000E+02 0.3495736973E+00 S 6 - 1 1165.4120000 0.0023888 - 2 277.3276000 0.0318171 - 3 89.4727800 0.1254670 - 4 33.4825600 -0.0295543 - 5 13.5403700 -0.6175160 - 6 5.5579720 -0.4544458 -P 6 - 1 1165.4120000 0.0039773 - 2 277.3276000 0.0310311 - 3 89.4727800 0.1351894 - 4 33.4825600 0.3457387 - 5 13.5403700 0.4629205 - 6 5.5579720 0.2090592 +1 0.1165412000E+04 0.2388751027E-02 +2 0.2773276000E+03 0.3181708036E-01 +3 0.8947278000E+02 0.1254670014E+00 +4 0.3348256000E+02 -0.2955431033E-01 +5 0.1354037000E+02 -0.6175160070E+00 +6 0.5557972000E+01 -0.4544458051E+00 S 6 - 1 45.8353200 -0.0036659 - 2 15.1877700 0.0723197 - 3 6.5007100 0.2544486 - 4 2.7515830 -0.2910380 - 5 1.1454040 -0.7359860 - 6 0.4536870 -0.1997617 -P 6 - 1 45.8353200 -0.0068876 - 2 15.1877700 -0.0284682 - 3 6.5007100 0.0603183 - 4 2.7515830 0.3938961 - 5 1.1454040 0.5013769 - 6 0.4536870 0.1792264 +1 0.4583532000E+02 -0.3665856137E-02 +2 0.1518777000E+02 0.7231971269E-01 +3 0.6500710000E+01 0.2544486095E+00 +4 0.2751583000E+01 -0.2910380108E+00 +5 0.1145404000E+01 -0.7359860274E+00 +6 0.4536870000E+00 -0.1997617074E+00 S 3 - 1 1.7579990 0.0562857 - 2 0.6670220 0.2897491 - 3 0.1051290 -1.1406530 -P 3 - 1 1.7579990 -0.5035024 - 2 0.6670220 0.2345011 - 3 0.1051290 0.9141257 +1 0.1757999000E+01 0.5628573186E-01 +2 0.6670220000E+00 0.2897491610E+00 +3 0.1051290000E+00 -0.1140653240E+01 S 1 - 1 0.0384180 1.0000000 +1 0.3841800000E-01 0.1000000000E+01 +P 6 +1 0.1165412000E+04 0.3977317926E-02 +2 0.2773276000E+03 0.3103111942E-01 +3 0.8947278000E+02 0.1351893975E+00 +4 0.3348256000E+02 0.3457386935E+00 +5 0.1354037000E+02 0.4629204913E+00 +6 0.5557972000E+01 0.2090591961E+00 +P 6 +1 0.4583532000E+02 -0.6887577902E-02 +2 0.1518777000E+02 -0.2846815959E-01 +3 0.6500710000E+01 0.6031831914E-01 +4 0.2751583000E+01 0.3938960944E+00 +5 0.1145404000E+01 0.5013768928E+00 +6 0.4536870000E+00 0.1792263974E+00 +P 3 +1 0.1757999000E+01 -0.5035023825E+00 +2 0.6670220000E+00 0.2345010919E+00 +3 0.1051290000E+00 0.9141256682E+00 P 1 - 1 0.0384180 1.0000000 +1 0.3841800000E-01 0.1000000000E+01 D 3 - 1 20.9435500 8.672702E-02 - 2 5.5104860 3.841883E-01 - 3 1.6650380 7.069071E-01 +1 0.2094355000E+02 0.8672702314E-01 +2 0.5510486000E+01 0.3841883139E+00 +3 0.1665038000E+01 0.7069071256E+00 D 1 - 1 0.4617330 1.0000000 +1 0.4617330000E+00 1.0000000 IRON S 6 - 1 61132.6200000 1.766111E-03 - 2 9179.3420000 1.353038E-02 - 3 2090.8570000 6.673128E-02 - 4 589.2479000 2.314823E-01 - 5 188.7543000 4.797058E-01 - 6 64.4462900 3.501976E-01 +1 0.6113262000E+05 0.1766110976E-02 +2 0.9179342000E+04 0.1353037982E-01 +3 0.2090857000E+04 0.6673127910E-01 +4 0.5892479000E+03 0.2314822969E+00 +5 0.1887543000E+03 0.4797057935E+00 +6 0.6444629000E+02 0.3501975953E+00 S 6 - 1 1259.9800000 0.0024380 - 2 299.8761000 0.0322405 - 3 96.8491700 0.1265724 - 4 36.3102000 -0.0313990 - 5 14.7299600 -0.6207593 - 6 6.0660750 -0.4502914 -P 6 - 1 1259.9800000 0.0040280 - 2 299.8761000 0.0314465 - 3 96.8491700 0.1368317 - 4 36.3102000 0.3487236 - 5 14.7299600 0.4617931 - 6 6.0660750 0.2043058 +1 0.1259980000E+04 0.2438014027E-02 +2 0.2998761000E+03 0.3224048035E-01 +3 0.9684917000E+02 0.1265724014E+00 +4 0.3631020000E+02 -0.3139902035E-01 +5 0.1472996000E+02 -0.6207593068E+00 +6 0.6066075000E+01 -0.4502914050E+00 S 6 - 1 50.4348500 -0.0038733 - 2 16.8392900 0.0719660 - 3 7.1920860 0.2556591 - 4 3.0534200 -0.2882837 - 5 1.2736430 -0.7342822 - 6 0.5040910 -0.2049353 -P 6 - 1 50.4348500 -0.0070171 - 2 16.8392900 -0.0287766 - 3 7.1920860 0.0618138 - 4 3.0534200 0.3954946 - 5 1.2736430 0.4989059 - 6 0.5040910 0.1791251 +1 0.5043485000E+02 -0.3873255984E-02 +2 0.1683929000E+02 0.7196597971E-01 +3 0.7192086000E+01 0.2556590990E+00 +4 0.3053420000E+01 -0.2882836988E+00 +5 0.1273643000E+01 -0.7342821970E+00 +6 0.5040910000E+00 -0.2049352992E+00 S 3 - 1 1.9503160 0.0569487 - 2 0.7367210 0.2882915 - 3 0.1141770 -1.1381590 -P 3 - 1 1.9503160 -0.4593796 - 2 0.7367210 0.2852139 - 3 0.1141770 0.9076485 +1 0.1950316000E+01 0.5694869031E-01 +2 0.7367210000E+00 0.2882915015E+00 +3 0.1141770000E+00 -0.1138159006E+01 S 1 - 1 0.0411480 1.0000000 +1 0.4114800000E-01 0.1000000000E+01 +P 6 +1 0.1259980000E+04 0.4028018665E-02 +2 0.2998761000E+03 0.3144646739E-01 +3 0.9684917000E+02 0.1368316886E+00 +4 0.3631020000E+02 0.3487235710E+00 +5 0.1472996000E+02 0.4617930616E+00 +6 0.6066075000E+01 0.2043057830E+00 +P 6 +1 0.5043485000E+02 -0.7017127880E-02 +2 0.1683929000E+02 -0.2877659951E-01 +3 0.7192086000E+01 0.6181382895E-01 +4 0.3053420000E+01 0.3954945933E+00 +5 0.1273643000E+01 0.4989058915E+00 +6 0.5040910000E+00 0.1791250969E+00 +P 3 +1 0.1950316000E+01 -0.4593796163E+00 +2 0.7367210000E+00 0.2852139102E+00 +3 0.1141770000E+00 0.9076485323E+00 P 1 - 1 0.0411480 1.0000000 +1 0.4114800000E-01 0.1000000000E+01 D 3 - 1 23.1499400 8.876935E-02 - 2 6.1223680 3.896319E-01 - 3 1.8466010 7.014816E-01 +1 0.2314994000E+02 0.8876935479E-01 +2 0.6122368000E+01 0.3896319210E+00 +3 0.1846601000E+01 0.7014816379E+00 D 1 - 1 0.5043610 1.0000000 +1 0.5043610000E+00 1.0000000 COBALT S 6 - 1 66148.9900000 1.759787E-03 - 2 9933.0770000 1.348162E-02 - 3 2262.8160000 6.649342E-02 - 4 637.9154000 2.307939E-01 - 5 204.4122000 4.792919E-01 - 6 69.8253800 3.514097E-01 +1 0.6614899000E+05 0.1759787106E-02 +2 0.9933077000E+04 0.1348162081E-01 +3 0.2262816000E+04 0.6649342399E-01 +4 0.6379154000E+03 0.2307939139E+00 +5 0.2044122000E+03 0.4792919288E+00 +6 0.6982538000E+02 0.3514097211E+00 S 6 - 1 1378.8410000 0.0023763 - 2 328.2694000 0.0316745 - 3 106.0946000 0.1262888 - 4 39.8327500 -0.0258455 - 5 16.1862200 -0.6183491 - 6 6.6677880 -0.4567008 -P 6 - 1 1378.8410000 0.0039715 - 2 328.2694000 0.0310817 - 3 106.0946000 0.1357439 - 4 39.8327500 0.3476827 - 5 16.1862200 0.4626340 - 6 6.6677880 0.2051632 +1 0.1378841000E+04 0.2376276103E-02 +2 0.3282694000E+03 0.3167450137E-01 +3 0.1060946000E+03 0.1262888054E+00 +4 0.3983275000E+02 -0.2584552112E-01 +5 0.1618622000E+02 -0.6183491267E+00 +6 0.6667788000E+01 -0.4567008197E+00 S 6 - 1 54.5235500 -0.0039930 - 2 18.2978300 0.0740966 - 3 7.8673480 0.2542000 - 4 3.3405340 -0.2921657 - 5 1.3937560 -0.7318703 - 6 0.5513260 -0.2040784 -P 6 - 1 54.5235500 -0.0072908 - 2 18.2978300 -0.0292603 - 3 7.8673480 0.0656415 - 4 3.3405340 0.4000652 - 5 1.3937560 0.4950236 - 6 0.5513260 0.1758240 +1 0.5452355000E+02 -0.3993003860E-02 +2 0.1829783000E+02 0.7409662740E-01 +3 0.7867348000E+01 0.2541999911E+00 +4 0.3340534000E+01 -0.2921656898E+00 +5 0.1393756000E+01 -0.7318702744E+00 +6 0.5513260000E+00 -0.2040783929E+00 S 3 - 1 2.1519470 0.0537984 - 2 0.8110630 0.2759971 - 3 0.1210170 -1.1296920 -P 3 - 1 2.1519470 -0.2165496 - 2 0.8110630 0.1240488 - 3 0.1210170 0.9724064 +1 0.2151947000E+01 0.5379840456E-01 +2 0.8110630000E+00 0.2759969695E+00 +3 0.1210170000E+00 -0.1129691466E+01 S 1 - 1 0.0430370 1.0000000 +1 0.4303700000E-01 0.1000000000E+01 +P 6 +1 0.1378841000E+04 0.3971488140E-02 +2 0.3282694000E+03 0.3108174109E-01 +3 0.1060946000E+03 0.1357439048E+00 +4 0.3983275000E+02 0.3476827122E+00 +5 0.1618622000E+02 0.4626340163E+00 +6 0.6667788000E+01 0.2051632072E+00 +P 6 +1 0.5452355000E+02 -0.7290771623E-02 +2 0.1829783000E+02 -0.2926026849E-01 +3 0.7867348000E+01 0.6564149661E-01 +4 0.3340534000E+01 0.4000651793E+00 +5 0.1393756000E+01 0.4950235744E+00 +6 0.5513260000E+00 0.1758239909E+00 +P 3 +1 0.2151947000E+01 -0.2165495935E+00 +2 0.8110630000E+00 0.1240487963E+00 +3 0.1210170000E+00 0.9724063708E+00 P 1 - 1 0.0430370 1.0000000 +1 0.4303700000E-01 0.1000000000E+01 D 3 - 1 25.5930600 9.004748E-02 - 2 6.8009900 3.931703E-01 - 3 2.0516470 6.976844E-01 +1 0.2559306000E+02 0.9004748403E-01 +2 0.6800990000E+01 0.3931703176E+00 +3 0.2051647000E+01 0.6976844312E+00 D 1 - 1 0.5556710 1.0000000 +1 0.5556710000E+00 1.0000000 NICKEL S 6 - 1 71396.3500000 1.753003E-03 - 2 10720.8400000 1.343122E-02 - 3 2442.1290000 6.627041E-02 - 4 688.4265000 2.302508E-01 - 5 220.6153000 4.790186E-01 - 6 75.3937300 3.523444E-01 +1 0.7139635000E+05 0.1753002902E-02 +2 0.1072084000E+05 0.1343121925E-01 +3 0.2442129000E+04 0.6627040631E-01 +4 0.6884265000E+03 0.2302507872E+00 +5 0.2206153000E+03 0.4790185733E+00 +6 0.7539373000E+02 0.3523443804E+00 S 6 - 1 1492.5320000 0.0023707 - 2 355.4013000 0.0316057 - 3 114.9534000 0.1266335 - 4 43.2204300 -0.0241704 - 5 17.5971000 -0.6187775 - 6 7.2577650 -0.4576770 -P 6 - 1 1492.5320000 0.0039676 - 2 355.4013000 0.0310948 - 3 114.9534000 0.1359517 - 4 43.2204300 0.3485136 - 5 17.5971000 0.4625498 - 6 7.2577650 0.2035186 +1 0.1492532000E+04 0.2370713841E-02 +2 0.3554013000E+03 0.3160565787E-01 +3 0.1149534000E+03 0.1266334915E+00 +4 0.4322043000E+02 -0.2417036837E-01 +5 0.1759710000E+02 -0.6187774584E+00 +6 0.7257765000E+01 -0.4576769692E+00 S 6 - 1 59.3526100 -0.0041620 - 2 20.0218100 0.0742511 - 3 8.6145610 0.2541360 - 4 3.6605310 -0.2903477 - 5 1.5281110 -0.7302121 - 6 0.6040570 -0.2076057 -P 6 - 1 59.3526100 -0.0074215 - 2 20.0218100 -0.0295341 - 3 8.6145610 0.0673185 - 4 3.6605310 0.4016660 - 5 1.5281110 0.4926623 - 6 0.6040570 0.1756893 +1 0.5935261000E+02 -0.4162002046E-02 +2 0.2002181000E+02 0.7425111082E-01 +3 0.8614561000E+01 0.2541360028E+00 +4 0.3660531000E+01 -0.2903477032E+00 +5 0.1528111000E+01 -0.7302121080E+00 +6 0.6040570000E+00 -0.2076057023E+00 S 3 - 1 2.3792760 0.0515789 - 2 0.8858390 0.2707611 - 3 0.1285290 -1.1247700 -P 3 - 1 2.3792760 -0.1887663 - 2 0.8858390 0.1015199 - 3 0.1285290 0.9790906 +1 0.2379276000E+01 0.5157890540E-01 +2 0.8858390000E+00 0.2707612333E+00 +3 0.1285290000E+00 -0.1124770554E+01 S 1 - 1 0.0451950 1.0000000 +1 0.4519500000E-01 0.1000000000E+01 +P 6 +1 0.1492532000E+04 0.3967554145E-02 +2 0.3554013000E+03 0.3109479114E-01 +3 0.1149534000E+03 0.1359517050E+00 +4 0.4322043000E+02 0.3485136127E+00 +5 0.1759710000E+02 0.4625498169E+00 +6 0.7257765000E+01 0.2035186074E+00 +P 6 +1 0.5935261000E+02 -0.7421451709E-02 +2 0.2002181000E+02 -0.2953409884E-01 +3 0.8614561000E+01 0.6731851736E-01 +4 0.3660531000E+01 0.4016659842E+00 +5 0.1528111000E+01 0.4926622807E+00 +6 0.6040570000E+00 0.1756892931E+00 +P 3 +1 0.2379276000E+01 -0.1887663036E+00 +2 0.8858390000E+00 0.1015199019E+00 +3 0.1285290000E+00 0.9790906185E+00 P 1 - 1 0.0451950 1.0000000 +1 0.4519500000E-01 0.1000000000E+01 D 3 - 1 28.1914700 9.098881E-02 - 2 7.5235840 3.958208E-01 - 3 2.2712280 6.947154E-01 +1 0.2819147000E+02 0.9098880504E-01 +2 0.7523584000E+01 0.3958207784E+00 +3 0.2271228000E+01 0.6947153621E+00 D 1 - 1 0.6116030 1.0000000 +1 0.6116030000E+00 1.0000000 COPPER S 6 - 1 76794.3800000 1.748161E-03 - 2 11530.7000000 1.339602E-02 - 3 2626.5750000 6.610885E-02 - 4 740.4903000 2.298265E-01 - 5 237.3528000 4.787675E-01 - 6 81.1581800 3.530739E-01 +1 0.7679438000E+05 0.1748161083E-02 +2 0.1153070000E+05 0.1339602064E-01 +3 0.2626575000E+04 0.6610885315E-01 +4 0.7404903000E+03 0.2298265110E+00 +5 0.2373528000E+03 0.4787675228E+00 +6 0.8115818000E+02 0.3530739168E+00 S 6 - 1 1610.8140000 0.0023641 - 2 383.6367000 0.0315363 - 3 124.1733000 0.1269452 - 4 46.7467800 -0.0226284 - 5 19.0656900 -0.6192080 - 6 7.8715670 -0.4585393 -P 6 - 1 1610.8140000 0.0039633 - 2 383.6367000 0.0311022 - 3 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98.3271000 1.03670000 - 6 33.6362000 0.76399000 -S 3 - 1 65.6392000 -0.2824260 - 2 7.3162600 1.6914900 - 3 2.8902600 1.2965300 -S 3 - 1 4.5459700 -0.00763436 - 2 0.7040410 0.0256357 - 3 0.2826690 0.0166069 -S 1 - 1 0.0290582 1.0000000 -S 1 - 1 0.0121116 1.0000000 -P 5 - 1 361.2250000 0.0209065 - 2 84.6702000 0.1504360 - 3 26.4691000 0.5544010 - 4 9.2658100 1.0409000 - 5 3.3423400 0.6782530 -P 3 - 1 1.6354600 0.2409020 - 2 0.8319680 0.2994240 - 3 0.4368420 0.4460790 -P 1 - 1 0.1798370 1.0000000 -D 3 - 1 10.0700000 0.0480790 - 2 2.5580000 0.2162930 - 3 0.7968000 0.4236910 - -CALCIUM -S 6 - 1 35138.7000000 0.00394825 - 2 5276.4100000 0.0302342 - 3 1200.4700000 0.1495200 - 4 338.7180000 0.5159730 - 5 109.8540000 1.0339500 - 6 37.6089000 0.7693790 -S 3 - 1 73.1080000 -0.2826850 - 2 8.2407700 1.6796100 - 3 3.2959800 1.2803800 -S 3 - 1 5.2341800 -0.00768686 - 2 0.8418720 0.02538240 - 3 0.3651030 0.01651220 -S 1 - 1 0.0512224 1.0000000 -S 1 - 1 0.0198250 1.0000000 -P 5 - 1 413.1130000 0.0203270 - 2 96.9358000 0.1473030 - 3 30.3722000 0.5488720 - 4 10.6848000 1.0440700 - 5 3.8821300 0.6865350 -P 3 - 1 1.9099100 0.2686680 - 2 0.9793250 0.2901870 - 3 0.5497690 0.4429810 -P 1 - 1 0.2312330 1.0000000 -D 3 - 1 10.9700000 0.0600080 - 2 2.7680000 0.2610100 - 3 0.8281000 0.5086920 - - diff --git a/data/basis/6-31g_3df_3pd b/data/basis/6-31g_3df_3pd index 673339bc..1fdfa904 100644 --- a/data/basis/6-31g_3df_3pd +++ b/data/basis/6-31g_3df_3pd @@ -1,609 +1,622 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-31G(3df,3pd) +! Description: 6-31G(3df,3pd) +! Role: orbital +! Version: 0 (Data from the original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN S 3 - 1 18.7311370 0.03349460 - 2 2.8253937 0.23472695 - 3 0.6401217 0.81375733 +1 18.7311370 0.03349460 +2 2.8253937 0.23472695 +3 0.6401217 0.81375733 S 1 - 1 0.1612778 1.0000000 +1 0.1612778 1.00000000 P 1 - 1 3.0000000 1.0000000 +1 3.0000 1.000000 P 1 - 1 0.7500000 1.0000000 +1 0.7500 1.000000 P 1 - 1 0.1875000 1.0000000 +1 0.1875 1.000000 D 1 - 1 1.0000000 1.0000000 +1 1.0000 1.000000 HELIUM S 3 - 1 38.4216340 0.0237660 - 2 5.7780300 0.1546790 - 3 1.2417740 0.4696300 +1 38.4216340 0.0237660 +2 5.7780300 0.1546790 +3 1.2417740 0.4696300 S 1 - 1 0.2979640 1.0000000 +1 0.2979640 1.0000000 P 1 - 1 3.0000000 1.0000000 +1 3.0000 1.000000 P 1 - 1 0.7500000 1.0000000 +1 0.7500 1.000000 P 1 - 1 0.1875000 1.0000000 +1 0.1875 1.000000 D 1 - 1 2.0000000 1.0000000 +1 2.0000 1.000000 LITHIUM S 6 - 1 642.4189200 0.0021426 - 2 96.7985150 0.0162089 - 3 22.0911210 0.0773156 - 4 6.2010703 0.2457860 - 5 1.9351177 0.4701890 - 6 0.6367358 0.3454708 +1 642.4189200 0.0021426 +2 96.7985150 0.0162089 +3 22.0911210 0.0773156 +4 6.2010703 0.2457860 +5 1.9351177 0.4701890 +6 0.6367358 0.3454708 S 3 - 1 2.3249184 -0.0350917 - 2 0.6324306 -0.1912328 - 3 0.0790534 1.0839878 -P 3 - 1 2.3249184 0.0089415 - 2 0.6324306 0.1410095 - 3 0.0790534 0.9453637 +1 2.3249184 -0.0350917 +2 0.6324306 -0.1912328 +3 0.0790534 1.0839878 S 1 - 1 0.0359620 1.0000000 +1 0.0359620 1.0000000 +P 3 +1 2.3249184 0.0089415 +2 0.6324306 0.1410095 +3 0.0790534 0.9453637 P 1 - 1 0.0359620 1.0000000 +1 0.0359620 1.0000000 D 1 - 1 0.8000000 1.0000000 +1 0.800 1.000000 D 1 - 1 0.2000000 1.0000000 +1 0.200 1.000000 D 1 - 1 0.0500000 1.0000000 +1 0.050 1.000000 F 1 - 1 0.1500000 1.0000000 +1 0.150 1.000000 BERYLLIUM S 6 - 1 1264.5857000 0.0019448 - 2 189.9368100 0.0148351 - 3 43.1590890 0.0720906 - 4 12.0986630 0.2371542 - 5 3.8063232 0.4691987 - 6 1.2728903 0.3565202 +1 1264.5857000 0.0019448 +2 189.9368100 0.0148351 +3 43.1590890 0.0720906 +4 12.0986630 0.2371542 +5 3.8063232 0.4691987 +6 1.2728903 0.3565202 S 3 - 1 3.1964631 -0.1126487 - 2 0.7478133 -0.2295064 - 3 0.2199663 1.1869167 -P 3 - 1 3.1964631 0.0559802 - 2 0.7478133 0.2615506 - 3 0.2199663 0.7939723 +1 3.1964631 -0.1126487 +2 0.7478133 -0.2295064 +3 0.2199663 1.1869167 S 1 - 1 0.0823099 1.0000000 +1 0.0823099 1.0000000 +P 3 +1 3.1964631 0.0559802 +2 0.7478133 0.2615506 +3 0.2199663 0.7939723 P 1 - 1 0.0823099 1.0000000 +1 0.0823099 1.0000000 D 1 - 1 1.0200000 1.0000000 +1 1.02000 1.000000 D 1 - 1 0.2550000 1.0000000 +1 0.25500 1.000000 D 1 - 1 0.0637500 1.0000000 +1 0.06375 1.000000 F 1 - 1 0.2600000 1.0000000 +1 0.260 1.000000 BORON S 6 - 1 2068.8823000 0.0018663 - 2 310.6495700 0.0142515 - 3 70.6830330 0.0695516 - 4 19.8610800 0.2325729 - 5 6.2993048 0.4670787 - 6 2.1270270 0.3634314 +1 2068.8823000 0.0018663 +2 310.6495700 0.0142515 +3 70.6830330 0.0695516 +4 19.8610800 0.2325729 +5 6.2993048 0.4670787 +6 2.1270270 0.3634314 S 3 - 1 4.7279710 -0.1303938 - 2 1.1903377 -0.1307889 - 3 0.3594117 1.1309444 -P 3 - 1 4.7279710 0.0745976 - 2 1.1903377 0.3078467 - 3 0.3594117 0.7434568 +1 4.7279710 -0.1303938 +2 1.1903377 -0.1307889 +3 0.3594117 1.1309444 S 1 - 1 0.1267512 1.0000000 +1 0.1267512 1.0000000 +P 3 +1 4.7279710 0.0745976 +2 1.1903377 0.3078467 +3 0.3594117 0.7434568 P 1 - 1 0.1267512 1.0000000 +1 0.1267512 1.0000000 D 1 - 1 1.6040000 1.0000000 +1 1.60400 1.000000 D 1 - 1 0.4010000 1.0000000 +1 0.40100 1.000000 D 1 - 1 0.1002500 1.0000000 +1 0.10025 1.000000 F 1 - 1 0.5000000 1.0000000 +1 0.50000 1.000000 CARBON S 6 - 1 3047.5249000 0.0018347 - 2 457.3695100 0.0140373 - 3 103.9486900 0.0688426 - 4 29.2101550 0.2321844 - 5 9.2866630 0.4679413 - 6 3.1639270 0.3623120 +1 3047.5249000 0.0018347 +2 457.3695100 0.0140373 +3 103.9486900 0.0688426 +4 29.2101550 0.2321844 +5 9.2866630 0.4679413 +6 3.1639270 0.3623120 S 3 - 1 7.8682724 -0.1193324 - 2 1.8812885 -0.1608542 - 3 0.5442493 1.1434564 -P 3 - 1 7.8682724 0.0689991 - 2 1.8812885 0.3164240 - 3 0.5442493 0.7443083 +1 7.8682724 -0.1193324 +2 1.8812885 -0.1608542 +3 0.5442493 1.1434564 S 1 - 1 0.1687144 1.0000000 +1 0.1687144 1.0000000 +P 3 +1 7.8682724 0.0689991 +2 1.8812885 0.3164240 +3 0.5442493 0.7443083 P 1 - 1 0.1687144 1.0000000 +1 0.1687144 1.0000000 D 1 - 1 2.5040000 1.0000000 +1 2.50400 1.000000 D 1 - 1 0.6260000 1.0000000 +1 0.62600 1.000000 D 1 - 1 0.1565000 1.0000000 +1 0.15650 1.000000 F 1 - 1 0.8000000 1.0000000 +1 0.80000 1.000000 NITROGEN S 6 - 1 4173.5110000 0.0018348 - 2 627.4579000 0.0139950 - 3 142.9021000 0.0685870 - 4 40.2343300 0.2322410 - 5 12.8202100 0.4690700 - 6 4.3904370 0.3604550 +1 4173.5110000 0.0018348 +2 627.4579000 0.0139950 +3 142.9021000 0.0685870 +4 40.2343300 0.2322410 +5 12.8202100 0.4690700 +6 4.3904370 0.3604550 S 3 - 1 11.6263580 -0.1149610 - 2 2.7162800 -0.1691180 - 3 0.7722180 1.1458520 -P 3 - 1 11.6263580 0.0675800 - 2 2.7162800 0.3239070 - 3 0.7722180 0.7408950 +1 11.6263580 -0.1149610 +2 2.7162800 -0.1691180 +3 0.7722180 1.1458520 S 1 - 1 0.2120313 1.0000000 +1 0.2120313 1.0000000 +P 3 +1 11.6263580 0.0675800 +2 2.7162800 0.3239070 +3 0.7722180 0.7408950 P 1 - 1 0.2120313 1.0000000 +1 0.2120313 1.0000000 D 1 - 1 3.6520000 1.0000000 +1 3.65200 1.000000 D 1 - 1 0.9130000 1.0000000 +1 0.91300 1.000000 D 1 - 1 0.2282500 1.0000000 +1 0.22825 1.000000 F 1 - 1 1.0000000 1.0000000 +1 1.00000 1.000000 OXYGEN S 6 - 1 5484.6717000 0.0018311 - 2 825.2349500 0.0139501 - 3 188.0469600 0.0684451 - 4 52.9645000 0.2327143 - 5 16.8975700 0.4701930 - 6 5.7996353 0.3585209 +1 5484.6717000 0.0018311 +2 825.2349500 0.0139501 +3 188.0469600 0.0684451 +4 52.9645000 0.2327143 +5 16.8975700 0.4701930 +6 5.7996353 0.3585209 S 3 - 1 15.5396160 -0.1107775 - 2 3.5999336 -0.1480263 - 3 1.0137618 1.1307670 -P 3 - 1 15.5396160 0.0708743 - 2 3.5999336 0.3397528 - 3 1.0137618 0.7271586 +1 15.5396160 -0.1107775 +2 3.5999336 -0.1480263 +3 1.0137618 1.1307670 S 1 - 1 0.2700058 1.0000000 +1 0.2700058 1.0000000 +P 3 +1 15.5396160 0.0708743 +2 3.5999336 0.3397528 +3 1.0137618 0.7271586 P 1 - 1 0.2700058 1.0000000 +1 0.2700058 1.0000000 D 1 - 1 5.1600000 1.0000000 +1 5.16000 1.000000 D 1 - 1 1.2920000 1.0000000 +1 1.29200 1.000000 D 1 - 1 0.3225000 1.0000000 +1 0.32250 1.000000 F 1 - 1 1.4000000 1.0000000 +1 1.40000 1.000000 FLUORINE S 6 - 1 7001.7130900 0.0018196169 - 2 1051.3660900 0.0139160796 - 3 239.2856900 0.0684053245 - 4 67.3974453 0.233185760 - 5 21.5199573 0.471267439 - 6 7.40310130 0.356618546 +1 7001.7130900 0.0018196169 +2 1051.3660900 0.0139160796 +3 239.2856900 0.0684053245 +4 67.3974453 0.233185760 +5 21.5199573 0.471267439 +6 7.40310130 0.356618546 S 3 - 1 20.8479528 -0.1085070 - 2 4.8083083 -0.1464517 - 3 1.3440699 1.1286886 -P 3 - 1 20.8479528 0.0716287 - 2 4.8083083 0.3459121 - 3 1.3440699 0.7224700 +1 20.8479528 -0.108506975 +2 4.80830834 -0.146451658 +3 1.34406986 1.128688580 S 1 - 1 0.3581514 1.0000000 +1 0.358151393 1.0000000 +P 3 +1 20.8479528 0.0716287243 +2 4.80830834 0.3459121030 +3 1.34406986 0.7224699570 P 1 - 1 0.3581514 1.0000000 +1 0.358151393 1.0000000 D 1 - 1 7.0000000 1.0000000 +1 7.0000 1.000000 D 1 - 1 1.7500000 1.0000000 +1 1.7500 1.000000 D 1 - 1 0.4375000 1.0000000 +1 0.43750 1.000000 F 1 - 1 1.8500000 1.0000000 +1 1.85000 1.000000 NEON S 6 - 1 8425.8515300 0.0018843481 - 2 1268.5194000 0.0143368994 - 3 289.6214140 0.0701096233 - 4 81.8590040 0.2373732660 - 5 26.2515079 0.4730071260 - 6 9.09472051 0.3484012410 +1 8425.8515300 0.0018843481 +2 1268.5194000 0.0143368994 +3 289.6214140 0.0701096233 +4 81.8590040 0.2373732660 +5 26.2515079 0.4730071260 +6 9.09472051 0.3484012410 S 3 - 1 26.5321310 -0.1071183 - 2 6.1017550 -0.1461638 - 3 1.6962715 1.1277735 -P 3 - 1 26.5321310 0.0719096 - 2 6.1017550 0.3495134 - 3 1.6962715 0.7199405 +1 26.5321310 -0.107118287 +2 6.10175501 -0.146163821 +3 1.69627153 1.127773500 S 1 - 1 0.4458187 1.0000000 +1 0.44581870 1.0000000 +P 3 +1 26.5321310 0.0719095885 +2 6.10175501 0.3495133720 +3 1.69627153 0.7199405120 P 1 - 1 0.4458187 1.0000000 +1 0.44581870 1.0000000 D 1 - 1 9.2160000 1.0000000 +1 9.2160 1.000000 D 1 - 1 2.3040000 1.0000000 +1 2.3040 1.000000 D 1 - 1 0.5760000 1.0000000 +1 0.5760 1.000000 F 1 - 1 2.5000000 1.0000000 +1 2.50000 1.000000 SODIUM S 6 - 1 9993.2000000 0.0019377 - 2 1499.8900000 0.0148070 - 3 341.9510000 0.0727060 - 4 94.6797000 0.2526290 - 5 29.7345000 0.4932420 - 6 10.0063000 0.3131690 +1 9993.2000000 0.0019377 +2 1499.8900000 0.0148070 +3 341.9510000 0.0727060 +4 94.6797000 0.2526290 +5 29.7345000 0.4932420 +6 10.0063000 0.3131690 S 6 - 1 150.9630000 -0.0035421 - 2 35.5878000 -0.0439590 - 3 11.1683000 -0.1097521 - 4 3.9020100 0.1873980 - 5 1.3817700 0.6466990 - 6 0.4663820 0.3060580 -P 6 - 1 150.9630000 0.0050017 - 2 35.5878000 0.0355110 - 3 11.1683000 0.1428250 - 4 3.9020100 0.3386200 - 5 1.3817700 0.4515790 - 6 0.4663820 0.2732710 +1 150.9630000 -0.0035421 +2 35.5878000 -0.0439590 +3 11.1683000 -0.1097521 +4 3.9020100 0.1873980 +5 1.3817700 0.6466990 +6 0.4663820 0.3060580 S 3 - 1 0.4979660 -0.2485030 - 2 0.0843530 -0.1317040 - 3 0.0666350 1.2335200 -P 3 - 1 0.4979660 -0.0230230 - 2 0.0843530 0.9503590 - 3 0.0666350 0.0598580 +1 0.4979660 -0.2485030 +2 0.0843530 -0.1317040 +3 0.0666350 1.2335200 S 1 - 1 0.0259544 1.0000000 +1 0.0259544 1.0000000 +P 6 +1 150.9630000 0.0050017 +2 35.5878000 0.0355110 +3 11.1683000 0.1428250 +4 3.9020100 0.3386200 +5 1.3817700 0.4515790 +6 0.4663820 0.2732710 +P 3 +1 0.4979660 -0.0230230 +2 0.0843530 0.9503590 +3 0.0666350 0.0598580 P 1 - 1 0.0259544 1.0000000 +1 0.0259544 1.0000000 D 1 - 1 0.7000000 1.0000000 +1 0.7000 1.000000 D 1 - 1 0.1750000 1.0000000 +1 0.1750 1.000000 D 1 - 1 0.0437500 1.0000000 +1 0.04375 1.000000 F 1 - 1 0.1500000 1.0000000 +1 0.15000 1.000000 MAGNESIUM S 6 - 1 11722.8000000 0.0019778 - 2 1759.9300000 0.0151140 - 3 400.8460000 0.0739110 - 4 112.8070000 0.2491910 - 5 35.9997000 0.4879280 - 6 12.1828000 0.3196620 +1 11722.8000000 0.0019778 +2 1759.9300000 0.0151140 +3 400.8460000 0.0739110 +4 112.8070000 0.2491910 +5 35.9997000 0.4879280 +6 12.1828000 0.3196620 S 6 - 1 189.1800000 -0.0032372 - 2 45.2119000 -0.0410080 - 3 14.3563000 -0.1126000 - 4 5.1388600 0.1486330 - 5 1.9065200 0.6164970 - 6 0.7058870 0.3648290 -P 6 - 1 189.1800000 0.0049281 - 2 45.2119000 0.0349890 - 3 14.3563000 0.1407250 - 4 5.1388600 0.3336420 - 5 1.9065200 0.4449400 - 6 0.7058870 0.2692540 +1 189.1800000 -0.0032372 +2 45.2119000 -0.0410080 +3 14.3563000 -0.1126000 +4 5.1388600 0.1486330 +5 1.9065200 0.6164970 +6 0.7058870 0.3648290 S 3 - 1 0.9293400 -0.2122900 - 2 0.2690350 -0.1079850 - 3 0.1173790 1.1758400 -P 3 - 1 0.9293400 -0.0224190 - 2 0.2690350 0.1922700 - 3 0.1173790 0.8461810 +1 0.9293400 -0.2122900 +2 0.2690350 -0.1079850 +3 0.1173790 1.1758400 S 1 - 1 0.0421061 1.0000000 +1 0.0421061 1.0000000 +P 6 +1 189.1800000 0.0049281 +2 45.2119000 0.0349890 +3 14.3563000 0.1407250 +4 5.1388600 0.3336420 +5 1.9065200 0.4449400 +6 0.7058870 0.2692540 +P 3 +1 0.9293400 -0.0224190 +2 0.2690350 0.1922700 +3 0.1173790 0.8461810 P 1 - 1 0.0421061 1.0000000 +1 0.0421061 1.0000000 D 1 - 1 0.7000000 1.0000000 +1 0.7000 1.000000 D 1 - 1 0.1750000 1.0000000 +1 0.1750 1.000000 D 1 - 1 0.0437500 1.0000000 +1 0.04375 1.000000 F 1 - 1 0.2000000 1.0000000 +1 0.20000 1.000000 ALUMINUM S 6 - 1 13983.1000000 0.00194267 - 2 2098.7500000 0.0148599 - 3 477.7050000 0.0728494 - 4 134.3600000 0.2468300 - 5 42.8709000 0.4872580 - 6 14.5189000 0.3234960 +1 13983.1000000 0.00194267 +2 2098.7500000 0.0148599 +3 477.7050000 0.0728494 +4 134.3600000 0.2468300 +5 42.8709000 0.4872580 +6 14.5189000 0.3234960 S 6 - 1 239.6680000 -0.0029262 - 2 57.4419000 -0.0374080 - 3 18.2859000 -0.1144870 - 4 6.5991400 0.1156350 - 5 2.4904900 0.6125950 - 6 0.9445400 0.3937990 -P 6 - 1 239.6680000 0.0046029 - 2 57.4419000 0.0331990 - 3 18.2859000 0.1362820 - 4 6.5991400 0.3304760 - 5 2.4904900 0.4491460 - 6 0.9445400 0.2657040 +1 239.6680000 -0.00292619 +2 57.4419000 -0.0374080 +3 18.2859000 -0.1144870 +4 6.5991400 0.1156350 +5 2.4904900 0.6125950 +6 0.9445400 0.3937990 S 3 - 1 1.2779000 -0.2276060 - 2 0.3975900 0.0014458 - 3 0.1600950 1.0927900 -P 3 - 1 1.2779000 -0.0175130 - 2 0.3975900 0.2445330 - 3 0.1600950 0.8049340 +1 1.2779000 -0.2276060 +2 0.3975900 0.00144583 +3 0.1600950 1.0927900 S 1 - 1 0.0556577 1.0000000 +1 0.0556577 1.0000000 +P 6 +1 239.6680000 0.00460285 +2 57.4419000 0.0331990 +3 18.2859000 0.1362820 +4 6.5991400 0.3304760 +5 2.4904900 0.4491460 +6 0.9445400 0.2657040 +P 3 +1 1.2779000 -0.0175130 +2 0.3975900 0.2445330 +3 0.1600950 0.8049340 P 1 - 1 0.0556577 1.0000000 +1 0.0556577 1.0000000 D 1 - 1 1.3000000 1.0000000 +1 1.3000 1.000000 D 1 - 1 0.3250000 1.0000000 +1 0.3250 1.000000 D 1 - 1 0.0812500 1.0000000 +1 0.08125 1.000000 F 1 - 1 0.2500000 1.0000000 +1 0.25000 1.000000 SILICON S 6 - 1 16115.9000000 0.00195948 - 2 2425.5800000 0.01492880 - 3 553.8670000 0.07284780 - 4 156.3400000 0.24613000 - 5 50.0683000 0.48591400 - 6 17.0178000 0.32500200 +1 16115.9000000 0.00195948 +2 2425.5800000 0.01492880 +3 553.8670000 0.07284780 +4 156.3400000 0.24613000 +5 50.0683000 0.48591400 +6 17.0178000 0.32500200 S 6 - 1 292.7180000 -0.0027809 - 2 69.8731000 -0.0357146 - 3 22.3363000 -0.1149850 - 4 8.1503900 0.0935634 - 5 3.1345800 0.6030170 - 6 1.2254300 0.4189590 -P 6 - 1 292.7180000 0.0044383 - 2 69.8731000 0.0326679 - 3 22.3363000 0.1347210 - 4 8.1503900 0.3286780 - 5 3.1345800 0.4496400 - 6 1.2254300 0.2613720 +1 292.7180000 -0.00278094 +2 69.8731000 -0.03571460 +3 22.3363000 -0.11498500 +4 8.1503900 0.09356340 +5 3.1345800 0.60301700 +6 1.2254300 0.41895900 S 3 - 1 1.7273800 -0.2446300 - 2 0.5729220 0.0043157 - 3 0.2221920 1.0981800 -P 3 - 1 1.7273800 -0.0177951 - 2 0.5729220 0.2535390 - 3 0.2221920 0.8006690 +1 1.7273800 -0.24463000 +2 0.5729220 0.00431572 +3 0.2221920 1.09818000 S 1 - 1 0.0778369 1.0000000 +1 0.0778369 1.00000000 +P 6 +1 292.7180000 0.00443826 +2 69.8731000 0.03266790 +3 22.3363000 0.13472100 +4 8.1503900 0.32867800 +5 3.1345800 0.44964000 +6 1.2254300 0.26137200 +P 3 +1 1.7273800 -0.01779510 +2 0.5729220 0.25353900 +3 0.2221920 0.80066900 P 1 - 1 0.0778369 1.0000000 +1 0.0778369 1.00000000 D 1 - 1 1.8000000 1.0000000 +1 1.8000 1.000000 D 1 - 1 0.4500000 1.0000000 +1 0.4500 1.000000 D 1 - 1 0.1125000 1.0000000 +1 0.1125 1.000000 F 1 - 1 0.3200000 1.0000000 +1 0.32000 1.000000 PHOSPHORUS S 6 - 1 19413.3000000 0.0018516 - 2 2909.4200000 0.0142062 - 3 661.3640000 0.0699995 - 4 185.7590000 0.2400790 - 5 59.1943000 0.4847620 - 6 20.0310000 0.3352000 +1 19413.3000000 0.0018516 +2 2909.4200000 0.0142062 +3 661.3640000 0.0699995 +4 185.7590000 0.2400790 +5 59.1943000 0.4847620 +6 20.0310000 0.3352000 S 6 - 1 339.4780000 -0.0027822 - 2 81.0101000 -0.0360499 - 3 25.8780000 -0.1166310 - 4 9.4522100 0.0968328 - 5 3.6656600 0.6144180 - 6 1.4674600 0.4037980 -P 6 - 1 339.4780000 0.0045646 - 2 81.0101000 0.0336936 - 3 25.8780000 0.1397550 - 4 9.4522100 0.3393620 - 5 3.6656600 0.4509210 - 6 1.4674600 0.2385860 +1 339.4780000 -0.00278217 +2 81.0101000 -0.0360499 +3 25.8780000 -0.1166310 +4 9.4522100 0.0968328 +5 3.6656600 0.6144180 +6 1.4674600 0.4037980 S 3 - 1 2.1562300 -0.2529230 - 2 0.7489970 0.0328517 - 3 0.2831450 1.0812500 -P 3 - 1 2.1562300 -0.0177653 - 2 0.7489970 0.2740580 - 3 0.2831450 0.7854210 +1 2.1562300 -0.2529230 +2 0.7489970 0.0328517 +3 0.2831450 1.0812500 S 1 - 1 0.0998317 1.0000000 +1 0.0998317 1.0000000 +P 6 +1 339.4780000 0.00456462 +2 81.0101000 0.03369360 +3 25.8780000 0.13975500 +4 9.4522100 0.33936200 +5 3.6656600 0.45092100 +6 1.4674600 0.23858600 +P 3 +1 2.1562300 -0.01776530 +2 0.7489970 0.27405800 +3 0.2831450 0.78542100 P 1 - 1 0.0998317 1.0000000 +1 0.0998317 1.00000000 D 1 - 1 2.2000000 1.0000000 +1 2.2000 1.000000 D 1 - 1 0.5500000 1.0000000 +1 0.5500 1.000000 D 1 - 1 0.1375000 1.0000000 +1 0.1375 1.000000 F 1 - 1 0.4500000 1.0000000 +1 0.45000 1.000000 SULFUR S 6 - 1 21917.1000000 0.0018690 - 2 3301.4900000 0.0142300 - 3 754.1460000 0.0696960 - 4 212.7110000 0.2384870 - 5 67.9896000 0.4833070 - 6 23.0515000 0.3380740 +1 21917.1000000 0.0018690 +2 3301.4900000 0.0142300 +3 754.1460000 0.0696960 +4 212.7110000 0.2384870 +5 67.9896000 0.4833070 +6 23.0515000 0.3380740 S 6 - 1 423.7350000 -0.0023767 - 2 100.7100000 -0.0316930 - 3 32.1599000 -0.1133170 - 4 11.8079000 0.0560900 - 5 4.6311000 0.5922550 - 6 1.8702500 0.4550060 -P 6 - 1 423.7350000 0.0040610 - 2 100.7100000 0.0306810 - 3 32.1599000 0.1304520 - 4 11.8079000 0.3272050 - 5 4.6311000 0.4528510 - 6 1.8702500 0.2560420 +1 423.7350000 -0.0023767 +2 100.7100000 -0.0316930 +3 32.1599000 -0.1133170 +4 11.8079000 0.0560900 +5 4.6311000 0.5922550 +6 1.8702500 0.4550060 S 3 - 1 2.6158400 -0.2503740 - 2 0.9221670 0.0669570 - 3 0.3412870 1.0545100 -P 3 - 1 2.6158400 -0.0145110 - 2 0.9221670 0.3102630 - 3 0.3412870 0.7544830 +1 2.6158400 -0.2503740 +2 0.9221670 0.0669570 +3 0.3412870 1.0545100 S 1 - 1 0.1171670 1.0000000 +1 0.1171670 1.0000000 +P 6 +1 423.7350000 0.0040610 +2 100.7100000 0.0306810 +3 32.1599000 0.1304520 +4 11.8079000 0.3272050 +5 4.6311000 0.4528510 +6 1.8702500 0.2560420 +P 3 +1 2.6158400 -0.0145110 +2 0.9221670 0.3102630 +3 0.3412870 0.7544830 P 1 - 1 0.1171670 1.0000000 +1 0.1171670 1.0000000 D 1 - 1 2.6000000 1.0000000 +1 2.6000 1.000000 D 1 - 1 0.6500000 1.0000000 +1 0.6500 1.000000 D 1 - 1 0.1625000 1.0000000 +1 0.1625 1.000000 F 1 - 1 0.5500000 1.0000000 +1 0.55000 1.000000 CHLORINE S 6 - 1 25180.1000000 0.0018330 - 2 3780.3500000 0.0140340 - 3 860.4740000 0.0690970 - 4 242.1450000 0.2374520 - 5 77.3349000 0.4830340 - 6 26.2470000 0.3398560 +1 25180.1000000 0.0018330 +2 3780.3500000 0.0140340 +3 860.4740000 0.0690970 +4 242.1450000 0.2374520 +5 77.3349000 0.4830340 +6 26.2470000 0.3398560 S 6 - 1 491.7650000 -0.0022974 - 2 116.9840000 -0.0307140 - 3 37.4153000 -0.1125280 - 4 13.7834000 0.0450160 - 5 5.4521500 0.5893530 - 6 2.2258800 0.4652060 -P 6 - 1 491.7650000 0.0039894 - 2 116.9840000 0.0303180 - 3 37.4153000 0.1298800 - 4 13.7834000 0.3279510 - 5 5.4521500 0.4535270 - 6 2.2258800 0.2521540 +1 491.7650000 -0.0022974 +2 116.9840000 -0.0307140 +3 37.4153000 -0.1125280 +4 13.7834000 0.0450160 +5 5.4521500 0.5893530 +6 2.2258800 0.4652060 S 3 - 1 3.1864900 -0.2518300 - 2 1.1442700 0.0615890 - 3 0.4203770 1.0601800 -P 3 - 1 3.1864900 -0.0142990 - 2 1.1442700 0.3235720 - 3 0.4203770 0.7435070 +1 3.1864900 -0.2518300 +2 1.1442700 0.0615890 +3 0.4203770 1.0601800 S 1 - 1 0.1426570 1.0000000 +1 0.1426570 1.0000000 +P 6 +1 491.7650000 0.0039894 +2 116.9840000 0.0303180 +3 37.4153000 0.1298800 +4 13.7834000 0.3279510 +5 5.4521500 0.4535270 +6 2.2258800 0.2521540 +P 3 +1 3.1864900 -0.0142990 +2 1.1442700 0.3235720 +3 0.4203770 0.7435070 P 1 - 1 0.1426570 1.0000000 +1 0.1426570 1.0000000 D 1 - 1 3.0000000 1.0000000 +1 3.0000 1.000000 D 1 - 1 0.7500000 1.0000000 +1 0.7500 1.000000 D 1 - 1 0.1875000 1.0000000 +1 0.1875 1.000000 F 1 - 1 0.7000000 1.0000000 +1 0.70000 1.000000 ARGON S 6 - 1 28348.3000000 0.00182526 - 2 4257.6200000 0.01396860 - 3 969.8570000 0.06870730 - 4 273.2630000 0.23620400 - 5 87.3695000 0.48221400 - 6 29.6867000 0.34204300 +1 28348.3000000 0.00182526 +2 4257.6200000 0.01396860 +3 969.8570000 0.06870730 +4 273.2630000 0.23620400 +5 87.3695000 0.48221400 +6 29.6867000 0.34204300 S 6 - 1 575.8910000 -0.0021597 - 2 136.8160000 -0.0290775 - 3 43.8098000 -0.1108270 - 4 16.2094000 0.0276999 - 5 6.4608400 0.5776130 - 6 2.6511400 0.4886880 -P 6 - 1 575.8910000 0.0038066 - 2 136.8160000 0.0292305 - 3 43.8098000 0.1264670 - 4 16.2094000 0.3235100 - 5 6.4608400 0.4548960 - 6 2.6511400 0.2566300 +1 575.8910000 -0.00215972 +2 136.8160000 -0.02907750 +3 43.8098000 -0.11082700 +4 16.2094000 0.02769990 +5 6.4608400 0.57761300 +6 2.6511400 0.48868800 S 3 - 1 3.8602800 -0.2555920 - 2 1.4137300 0.0378066 - 3 0.5166460 1.0805600 -P 3 - 1 3.8602800 -0.0159197 - 2 1.4137300 0.3246460 - 3 0.5166460 0.7439900 +1 3.8602800 -0.2555920 +2 1.4137300 0.0378066 +3 0.5166460 1.0805600 S 1 - 1 0.1738880 1.0000000 +1 0.1738880 1.0000000 +P 6 +1 575.8910000 0.00380665 +2 136.8160000 0.02923050 +3 43.8098000 0.12646700 +4 16.2094000 0.32351000 +5 6.4608400 0.45489600 +6 2.6511400 0.25663000 +P 3 +1 3.8602800 -0.01591970 +2 1.4137300 0.32464600 +3 0.5166460 0.74399000 P 1 - 1 0.1738880 1.0000000 +1 0.1738880 1.0000000 D 1 - 1 3.4000000 1.0000000 +1 3.4000 1.000000 D 1 - 1 0.8500000 1.0000000 +1 0.8500 1.000000 D 1 - 1 0.2125000 1.0000000 +1 0.2125 1.000000 F 1 - 1 0.8500000 1.0000000 - - +1 0.85000 1.000000 +$END \ No newline at end of file diff --git a/data/basis/6-31g_star b/data/basis/6-31g_star index 12291b80..05a38f42 100644 --- a/data/basis/6-31g_star +++ b/data/basis/6-31g_star @@ -1,1169 +1,1536 @@ -HYDROGEN +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-31G* +! Description: 6-31G + polarization on heavy atoms +! Role: orbital +! Version: 1 (Data from Gaussian 09/GAMESS) +!---------------------------------------------------------------------- + + +$DATA + +HYDROGEN S 3 - 1 18.7311370 0.03349460 - 2 2.8253937 0.23472695 - 3 0.6401217 0.81375733 +1 0.1873113696E+02 0.3349460434E-01 +2 0.2825394365E+01 0.2347269535E+00 +3 0.6401216923E+00 0.8137573261E+00 S 1 - 1 0.1612778 1.0000000 +1 0.1612777588E+00 1.0000000 HELIUM S 3 - 1 38.4216340 0.0237660 - 2 5.7780300 0.1546790 - 3 1.2417740 0.4696300 +1 0.3842163400E+02 0.4013973935E-01 +2 0.5778030000E+01 0.2612460970E+00 +3 0.1241774000E+01 0.7931846246E+00 S 1 - 1 0.2979640 1.0000000 +1 0.2979640000E+00 1.0000000 LITHIUM S 6 - 1 642.4189200 0.0021426 - 2 96.7985150 0.0162089 - 3 22.0911210 0.0773156 - 4 6.2010703 0.2457860 - 5 1.9351177 0.4701890 - 6 0.6367358 0.3454708 +1 0.6424189150E+03 0.2142607810E-02 +2 0.9679851530E+02 0.1620887150E-01 +3 0.2209112120E+02 0.7731557250E-01 +4 0.6201070250E+01 0.2457860520E+00 +5 0.1935117680E+01 0.4701890040E+00 +6 0.6367357890E+00 0.3454708450E+00 S 3 - 1 2.3249184 -0.0350917 - 2 0.6324306 -0.1912328 - 3 0.0790534 1.0839878 -P 3 - 1 2.3249184 0.0089415 - 2 0.6324306 0.1410095 - 3 0.0790534 0.9453637 +1 0.2324918408E+01 -0.3509174574E-01 +2 0.6324303556E+00 -0.1912328431E+00 +3 0.7905343475E-01 0.1083987795E+01 S 1 - 1 0.0359620 1.0000000 +1 0.3596197175E-01 0.1000000000E+01 +P 3 +1 0.2324918408E+01 0.8941508043E-02 +2 0.6324303556E+00 0.1410094640E+00 +3 0.7905343475E-01 0.9453636953E+00 P 1 - 1 0.0359620 1.0000000 +1 0.3596197175E-01 0.1000000000E+01 D 1 - 1 0.2000000 1.0000000 +1 0.2000000000E+00 1.0000000 BERYLLIUM S 6 - 1 1264.5857000 0.0019448 - 2 189.9368100 0.0148351 - 3 43.1590890 0.0720906 - 4 12.0986630 0.2371542 - 5 3.8063232 0.4691987 - 6 1.2728903 0.3565202 +1 0.1264585690E+04 0.1944757590E-02 +2 0.1899368060E+03 0.1483505200E-01 +3 0.4315908900E+02 0.7209054629E-01 +4 0.1209866270E+02 0.2371541500E+00 +5 0.3806323220E+01 0.4691986519E+00 +6 0.1272890300E+01 0.3565202279E+00 S 3 - 1 3.1964631 -0.1126487 - 2 0.7478133 -0.2295064 - 3 0.2199663 1.1869167 -P 3 - 1 3.1964631 0.0559802 - 2 0.7478133 0.2615506 - 3 0.2199663 0.7939723 +1 0.3196463098E+01 -0.1126487285E+00 +2 0.7478133038E+00 -0.2295064079E+00 +3 0.2199663302E+00 0.1186916764E+01 S 1 - 1 0.0823099 1.0000000 +1 0.8230990070E-01 0.1000000000E+01 +P 3 +1 0.3196463098E+01 0.5598019980E-01 +2 0.7478133038E+00 0.2615506110E+00 +3 0.2199663302E+00 0.7939723389E+00 P 1 - 1 0.0823099 1.0000000 +1 0.8230990070E-01 0.1000000000E+01 D 1 - 1 0.4000000 1.0000000 +1 0.4000000000E+00 1.0000000 BORON S 6 - 1 2068.8823000 0.0018663 - 2 310.6495700 0.0142515 - 3 70.6830330 0.0695516 - 4 19.8610800 0.2325729 - 5 6.2993048 0.4670787 - 6 2.1270270 0.3634314 +1 0.2068882250E+04 0.1866274590E-02 +2 0.3106495700E+03 0.1425148170E-01 +3 0.7068303300E+02 0.6955161850E-01 +4 0.1986108030E+02 0.2325729330E+00 +5 0.6299304840E+01 0.4670787120E+00 +6 0.2127026970E+01 0.3634314400E+00 S 3 - 1 4.7279710 -0.1303938 - 2 1.1903377 -0.1307889 - 3 0.3594117 1.1309444 -P 3 - 1 4.7279710 0.0745976 - 2 1.1903377 0.3078467 - 3 0.3594117 0.7434568 +1 0.4727971071E+01 -0.1303937974E+00 +2 0.1190337736E+01 -0.1307889514E+00 +3 0.3594116829E+00 0.1130944484E+01 S 1 - 1 0.1267512 1.0000000 +1 0.1267512469E+00 0.1000000000E+01 +P 3 +1 0.4727971071E+01 0.7459757992E-01 +2 0.1190337736E+01 0.3078466771E+00 +3 0.3594116829E+00 0.7434568342E+00 P 1 - 1 0.1267512 1.0000000 +1 0.1267512469E+00 0.1000000000E+01 D 1 - 1 0.6000000 1.0000000 +1 0.6000000000E+00 1.0000000 CARBON S 6 - 1 3047.5249000 0.0018347 - 2 457.3695100 0.0140373 - 3 103.9486900 0.0688426 - 4 29.2101550 0.2321844 - 5 9.2866630 0.4679413 - 6 3.1639270 0.3623120 +1 0.3047524880E+04 0.1834737132E-02 +2 0.4573695180E+03 0.1403732281E-01 +3 0.1039486850E+03 0.6884262226E-01 +4 0.2921015530E+02 0.2321844432E+00 +5 0.9286662960E+01 0.4679413484E+00 +6 0.3163926960E+01 0.3623119853E+00 S 3 - 1 7.8682724 -0.1193324 - 2 1.8812885 -0.1608542 - 3 0.5442493 1.1434564 -P 3 - 1 7.8682724 0.0689991 - 2 1.8812885 0.3164240 - 3 0.5442493 0.7443083 +1 0.7868272350E+01 -0.1193324198E+00 +2 0.1881288540E+01 -0.1608541517E+00 +3 0.5442492580E+00 0.1143456438E+01 S 1 - 1 0.1687144 1.0000000 +1 0.1687144782E+00 0.1000000000E+01 +P 3 +1 0.7868272350E+01 0.6899906659E-01 +2 0.1881288540E+01 0.3164239610E+00 +3 0.5442492580E+00 0.7443082909E+00 P 1 - 1 0.1687144 1.0000000 +1 0.1687144782E+00 0.1000000000E+01 D 1 - 1 0.8000000 1.0000000 +1 0.8000000000E+00 1.0000000 NITROGEN S 6 - 1 4173.5110000 0.0018348 - 2 627.4579000 0.0139950 - 3 142.9021000 0.0685870 - 4 40.2343300 0.2322410 - 5 12.8202100 0.4690700 - 6 4.3904370 0.3604550 +1 0.4173511460E+04 0.1834772160E-02 +2 0.6274579110E+03 0.1399462700E-01 +3 0.1429020930E+03 0.6858655181E-01 +4 0.4023432930E+02 0.2322408730E+00 +5 0.1282021290E+02 0.4690699481E+00 +6 0.4390437010E+01 0.3604551991E+00 S 3 - 1 11.6263580 -0.1149610 - 2 2.7162800 -0.1691180 - 3 0.7722180 1.1458520 -P 3 - 1 11.6263580 0.0675800 - 2 2.7162800 0.3239070 - 3 0.7722180 0.7408950 +1 0.1162636186E+02 -0.1149611817E+00 +2 0.2716279807E+01 -0.1691174786E+00 +3 0.7722183966E+00 0.1145851947E+01 S 1 - 1 0.2120313 1.0000000 +1 0.2120314975E+00 0.1000000000E+01 +P 3 +1 0.1162636186E+02 0.6757974388E-01 +2 0.2716279807E+01 0.3239072959E+00 +3 0.7722183966E+00 0.7408951398E+00 P 1 - 1 0.2120313 1.0000000 +1 0.2120314975E+00 0.1000000000E+01 D 1 - 1 0.8000000 1.0000000 +1 0.8000000000E+00 1.0000000 OXYGEN S 6 - 1 5484.6717000 0.0018311 - 2 825.2349500 0.0139501 - 3 188.0469600 0.0684451 - 4 52.9645000 0.2327143 - 5 16.8975700 0.4701930 - 6 5.7996353 0.3585209 +1 0.5484671660E+04 0.1831074430E-02 +2 0.8252349460E+03 0.1395017220E-01 +3 0.1880469580E+03 0.6844507810E-01 +4 0.5296450000E+02 0.2327143360E+00 +5 0.1689757040E+02 0.4701928980E+00 +6 0.5799635340E+01 0.3585208530E+00 S 3 - 1 15.5396160 -0.1107775 - 2 3.5999336 -0.1480263 - 3 1.0137618 1.1307670 -P 3 - 1 15.5396160 0.0708743 - 2 3.5999336 0.3397528 - 3 1.0137618 0.7271586 +1 0.1553961625E+02 -0.1107775495E+00 +2 0.3599933586E+01 -0.1480262627E+00 +3 0.1013761750E+01 0.1130767015E+01 S 1 - 1 0.2700058 1.0000000 +1 0.2700058226E+00 0.1000000000E+01 +P 3 +1 0.1553961625E+02 0.7087426823E-01 +2 0.3599933586E+01 0.3397528391E+00 +3 0.1013761750E+01 0.7271585773E+00 P 1 - 1 0.2700058 1.0000000 +1 0.2700058226E+00 0.1000000000E+01 D 1 - 1 0.8000000 1.0000000 +1 0.8000000000E+00 1.0000000 FLUORINE S 6 - 1 7001.7130900 0.0018196169 - 2 1051.3660900 0.0139160796 - 3 239.2856900 0.0684053245 - 4 67.3974453 0.233185760 - 5 21.5199573 0.471267439 - 6 7.40310130 0.356618546 +1 0.7001713090E+04 0.1819616901E-02 +2 0.1051366090E+04 0.1391607961E-01 +3 0.2392856900E+03 0.6840532453E-01 +4 0.6739744530E+02 0.2331857601E+00 +5 0.2151995730E+02 0.4712674392E+00 +6 0.7403101300E+01 0.3566185462E+00 S 3 - 1 20.8479528 -0.1085070 - 2 4.8083083 -0.1464517 - 3 1.3440699 1.1286886 -P 3 - 1 20.8479528 0.0716287 - 2 4.8083083 0.3459121 - 3 1.3440699 0.7224700 +1 0.2084795280E+02 -0.1085069751E+00 +2 0.4808308340E+01 -0.1464516581E+00 +3 0.1344069860E+01 0.1128688581E+01 S 1 - 1 0.3581514 1.0000000 +1 0.3581513930E+00 0.1000000000E+01 +P 3 +1 0.2084795280E+02 0.7162872424E-01 +2 0.4808308340E+01 0.3459121027E+00 +3 0.1344069860E+01 0.7224699564E+00 P 1 - 1 0.3581514 1.0000000 +1 0.3581513930E+00 0.1000000000E+01 D 1 - 1 0.8000000 1.0000000 +1 0.8000000000E+00 1.0000000 NEON S 6 - 1 8425.8515300 0.0018843481 - 2 1268.5194000 0.0143368994 - 3 289.6214140 0.0701096233 - 4 81.8590040 0.2373732660 - 5 26.2515079 0.4730071260 - 6 9.09472051 0.3484012410 +1 0.8425851530E+04 0.1884348050E-02 +2 0.1268519400E+04 0.1433689940E-01 +3 0.2896214140E+03 0.7010962331E-01 +4 0.8185900400E+02 0.2373732660E+00 +5 0.2625150790E+02 0.4730071261E+00 +6 0.9094720510E+01 0.3484012410E+00 S 3 - 1 26.5321310 -0.1071183 - 2 6.1017550 -0.1461638 - 3 1.6962715 1.1277735 -P 3 - 1 26.5321310 0.0719096 - 2 6.1017550 0.3495134 - 3 1.6962715 0.7199405 +1 0.2653213100E+02 -0.1071182872E+00 +2 0.6101755010E+01 -0.1461638213E+00 +3 0.1696271530E+01 0.1127773503E+01 S 1 - 1 0.4458187 1.0000000 +1 0.4458187000E+00 0.1000000000E+01 +P 3 +1 0.2653213100E+02 0.7190958851E-01 +2 0.6101755010E+01 0.3495133720E+00 +3 0.1696271530E+01 0.7199405121E+00 P 1 - 1 0.4458187 1.0000000 +1 0.4458187000E+00 0.1000000000E+01 D 1 - 1 0.8000000 1.0000000 +1 0.8000000000E+00 1.0000000 SODIUM S 6 - 1 9993.2000000 0.0019377 - 2 1499.8900000 0.0148070 - 3 341.9510000 0.0727060 - 4 94.6797000 0.2526290 - 5 29.7345000 0.4932420 - 6 10.0063000 0.3131690 +1 0.9993200000E+04 0.1937659277E-02 +2 0.1499890000E+04 0.1480699448E-01 +3 0.3419510000E+03 0.7270547288E-01 +4 0.9467960000E+02 0.2526289058E+00 +5 0.2973450000E+02 0.4932418160E+00 +6 0.1000630000E+02 0.3131688832E+00 S 6 - 1 150.9630000 -0.0035421 - 2 35.5878000 -0.0439590 - 3 11.1683000 -0.1097521 - 4 3.9020100 0.1873980 - 5 1.3817700 0.6466990 - 6 0.4663820 0.3060580 -P 6 - 1 150.9630000 0.0050017 - 2 35.5878000 0.0355110 - 3 11.1683000 0.1428250 - 4 3.9020100 0.3386200 - 5 1.3817700 0.4515790 - 6 0.4663820 0.2732710 +1 0.1509630000E+03 -0.3542083504E-02 +2 0.3558780000E+02 -0.4395884348E-01 +3 0.1116830000E+02 -0.1097521086E+00 +4 0.3902010000E+01 0.1873981854E+00 +5 0.1381770000E+01 0.6466996397E+00 +6 0.4663820000E+00 0.3060583027E+00 S 3 - 1 0.4979660 -0.2485030 - 2 0.0843530 -0.1317040 - 3 0.0666350 1.2335200 -P 3 - 1 0.4979660 -0.0230230 - 2 0.0843530 0.9503590 - 3 0.0666350 0.0598580 +1 0.4979660000E+00 -0.2485031593E+00 +2 0.8435290000E-01 -0.1317040844E+00 +3 0.6663500000E-01 0.1233520791E+01 S 1 - 1 0.0259544 1.0000000 +1 0.2595440000E-01 0.1000000000E+01 +P 6 +1 0.1509630000E+03 0.5001659710E-02 +2 0.3558780000E+02 0.3551089794E-01 +3 0.1116830000E+02 0.1428249917E+00 +4 0.3902010000E+01 0.3386199803E+00 +5 0.1381770000E+01 0.4515789738E+00 +6 0.4663820000E+00 0.2732709841E+00 +P 3 +1 0.4979660000E+00 -0.2302250043E-01 +2 0.8435290000E-01 0.9503590176E+00 +3 0.6663500000E-01 0.5985790111E-01 P 1 - 1 0.0259544 1.0000000 +1 0.2595440000E-01 0.1000000000E+01 D 1 - 1 0.1750000 1.0000000 +1 0.1750000000E+00 1.0000000 MAGNESIUM S 6 - 1 11722.8000000 0.0019778 - 2 1759.9300000 0.0151140 - 3 400.8460000 0.0739110 - 4 112.8070000 0.2491910 - 5 35.9997000 0.4879280 - 6 12.1828000 0.3196620 +1 0.1172280000E+05 0.1977829317E-02 +2 0.1759930000E+04 0.1511399478E-01 +3 0.4008460000E+03 0.7391077448E-01 +4 0.1128070000E+03 0.2491909140E+00 +5 0.3599970000E+02 0.4879278316E+00 +6 0.1218280000E+02 0.3196618896E+00 S 6 - 1 189.1800000 -0.0032372 - 2 45.2119000 -0.0410080 - 3 14.3563000 -0.1126000 - 4 5.1388600 0.1486330 - 5 1.9065200 0.6164970 - 6 0.7058870 0.3648290 -P 6 - 1 189.1800000 0.0049281 - 2 45.2119000 0.0349890 - 3 14.3563000 0.1407250 - 4 5.1388600 0.3336420 - 5 1.9065200 0.4449400 - 6 0.7058870 0.2692540 +1 0.1891800000E+03 -0.3237170471E-02 +2 0.4521190000E+02 -0.4100790597E-01 +3 0.1435630000E+02 -0.1126000164E+00 +4 0.5138860000E+01 0.1486330216E+00 +5 0.1906520000E+01 0.6164970898E+00 +6 0.7058870000E+00 0.3648290531E+00 S 3 - 1 0.9293400 -0.2122900 - 2 0.2690350 -0.1079850 - 3 0.1173790 1.1758400 -P 3 - 1 0.9293400 -0.0224190 - 2 0.2690350 0.1922700 - 3 0.1173790 0.8461810 +1 0.9293400000E+00 -0.2122908985E+00 +2 0.2690350000E+00 -0.1079854570E+00 +3 0.1173790000E+00 0.1175844977E+01 S 1 - 1 0.0421061 1.0000000 +1 0.4210610000E-01 0.1000000000E+01 +P 6 +1 0.1891800000E+03 0.4928129921E-02 +2 0.4521190000E+02 0.3498879944E-01 +3 0.1435630000E+02 0.1407249977E+00 +4 0.5138860000E+01 0.3336419947E+00 +5 0.1906520000E+01 0.4449399929E+00 +6 0.7058870000E+00 0.2692539957E+00 +P 3 +1 0.9293400000E+00 -0.2241918123E-01 +2 0.2690350000E+00 0.1922708390E+00 +3 0.1173790000E+00 0.8461802916E+00 P 1 - 1 0.0421061 1.0000000 +1 0.4210610000E-01 0.1000000000E+01 D 1 - 1 0.1750000 1.0000000 +1 0.1750000000E+00 1.0000000 ALUMINUM S 6 - 1 13983.1000000 0.00194267 - 2 2098.7500000 0.0148599 - 3 477.7050000 0.0728494 - 4 134.3600000 0.2468300 - 5 42.8709000 0.4872580 - 6 14.5189000 0.3234960 +1 0.1398310000E+05 0.1942669947E-02 +2 0.2098750000E+04 0.1485989959E-01 +3 0.4777050000E+03 0.7284939800E-01 +4 0.1343600000E+03 0.2468299932E+00 +5 0.4287090000E+02 0.4872579866E+00 +6 0.1451890000E+02 0.3234959911E+00 S 6 - 1 239.6680000 -0.0029262 - 2 57.4419000 -0.0374080 - 3 18.2859000 -0.1144870 - 4 6.5991400 0.1156350 - 5 2.4904900 0.6125950 - 6 0.9445400 0.3937990 -P 6 - 1 239.6680000 0.0046029 - 2 57.4419000 0.0331990 - 3 18.2859000 0.1362820 - 4 6.5991400 0.3304760 - 5 2.4904900 0.4491460 - 6 0.9445400 0.2657040 +1 0.2396680000E+03 -0.2926190028E-02 +2 0.5744190000E+02 -0.3740830036E-01 +3 0.1828590000E+02 -0.1144870011E+00 +4 0.6599140000E+01 0.1156350011E+00 +5 0.2490490000E+01 0.6125950058E+00 +6 0.9445450000E+00 0.3937990037E+00 S 3 - 1 1.2779000 -0.2276060 - 2 0.3975900 0.0014458 - 3 0.1600950 1.0927900 -P 3 - 1 1.2779000 -0.0175130 - 2 0.3975900 0.2445330 - 3 0.1600950 0.8049340 +1 0.1277900000E+01 -0.2276069245E+00 +2 0.3975900000E+00 0.1445835873E-02 +3 0.1600950000E+00 0.1092794439E+01 S 1 - 1 0.0556577 1.0000000 +1 0.5565770000E-01 0.1000000000E+01 +P 6 +1 0.2396680000E+03 0.4602845582E-02 +2 0.5744190000E+02 0.3319896813E-01 +3 0.1828590000E+02 0.1362818692E+00 +4 0.6599140000E+01 0.3304756828E+00 +5 0.2490490000E+01 0.4491455689E+00 +6 0.9445450000E+00 0.2657037450E+00 +P 3 +1 0.1277900000E+01 -0.1751260189E-01 +2 0.3975900000E+00 0.2445330264E+00 +3 0.1600950000E+00 0.8049340867E+00 P 1 - 1 0.0556577 1.0000000 +1 0.5565770000E-01 0.1000000000E+01 D 1 - 1 0.3250000 1.0000000 +1 0.3250000000E+00 1.0000000 SILICON S 6 - 1 16115.9000000 0.00195948 - 2 2425.5800000 0.01492880 - 3 553.8670000 0.07284780 - 4 156.3400000 0.24613000 - 5 50.0683000 0.48591400 - 6 17.0178000 0.32500200 +1 0.1611590000E+05 0.1959480216E-02 +2 0.2425580000E+04 0.1492880164E-01 +3 0.5538670000E+03 0.7284780801E-01 +4 0.1563400000E+03 0.2461300271E+00 +5 0.5006830000E+02 0.4859140535E+00 +6 0.1701780000E+02 0.3250020358E+00 S 6 - 1 292.7180000 -0.0027809 - 2 69.8731000 -0.0357146 - 3 22.3363000 -0.1149850 - 4 8.1503900 0.0935634 - 5 3.1345800 0.6030170 - 6 1.2254300 0.4189590 -P 6 - 1 292.7180000 0.0044383 - 2 69.8731000 0.0326679 - 3 22.3363000 0.1347210 - 4 8.1503900 0.3286780 - 5 3.1345800 0.4496400 - 6 1.2254300 0.2613720 +1 0.2927180000E+03 -0.2780941415E-02 +2 0.6987310000E+02 -0.3571461817E-01 +3 0.2233630000E+02 -0.1149850585E+00 +4 0.8150390000E+01 0.9356344760E-01 +5 0.3134580000E+01 0.6030173068E+00 +6 0.1225430000E+01 0.4189592131E+00 S 3 - 1 1.7273800 -0.2446300 - 2 0.5729220 0.0043157 - 3 0.2221920 1.0981800 -P 3 - 1 1.7273800 -0.0177951 - 2 0.5729220 0.2535390 - 3 0.2221920 0.8006690 +1 0.1727380000E+01 -0.2446310042E+00 +2 0.5729220000E+00 0.4315737717E-02 +3 0.2221920000E+00 0.1098184508E+01 S 1 - 1 0.0778369 1.0000000 +1 0.7783690000E-01 0.1000000000E+01 +P 6 +1 0.2927180000E+03 0.4438264521E-02 +2 0.6987310000E+02 0.3266793328E-01 +3 0.2233630000E+02 0.1347211372E+00 +4 0.8150390000E+01 0.3286783348E+00 +5 0.3134580000E+01 0.4496404580E+00 +6 0.1225430000E+01 0.2613722662E+00 +P 3 +1 0.1727380000E+01 -0.1779510605E-01 +2 0.5729220000E+00 0.2535390863E+00 +3 0.2221920000E+00 0.8006692724E+00 P 1 - 1 0.0778369 1.0000000 +1 0.7783690000E-01 0.1000000000E+01 D 1 - 1 0.4500000 1.0000000 +1 0.4500000000E+00 1.0000000 PHOSPHORUS S 6 - 1 19413.3000000 0.0018516 - 2 2909.4200000 0.0142062 - 3 661.3640000 0.0699995 - 4 185.7590000 0.2400790 - 5 59.1943000 0.4847620 - 6 20.0310000 0.3352000 +1 0.1941330000E+05 0.1851598923E-02 +2 0.2909420000E+04 0.1420619174E-01 +3 0.6613640000E+03 0.6999945928E-01 +4 0.1857590000E+03 0.2400788603E+00 +5 0.5919430000E+02 0.4847617180E+00 +6 0.2003100000E+02 0.3351998050E+00 S 6 - 1 339.4780000 -0.0027822 - 2 81.0101000 -0.0360499 - 3 25.8780000 -0.1166310 - 4 9.4522100 0.0968328 - 5 3.6656600 0.6144180 - 6 1.4674600 0.4037980 -P 6 - 1 339.4780000 0.0045646 - 2 81.0101000 0.0336936 - 3 25.8780000 0.1397550 - 4 9.4522100 0.3393620 - 5 3.6656600 0.4509210 - 6 1.4674600 0.2385860 +1 0.3394780000E+03 -0.2782170105E-02 +2 0.8101010000E+02 -0.3604990135E-01 +3 0.2587800000E+02 -0.1166310044E+00 +4 0.9452210000E+01 0.9683280364E-01 +5 0.3665660000E+01 0.6144180231E+00 +6 0.1467460000E+01 0.4037980152E+00 S 3 - 1 2.1562300 -0.2529230 - 2 0.7489970 0.0328517 - 3 0.2831450 1.0812500 -P 3 - 1 2.1562300 -0.0177653 - 2 0.7489970 0.2740580 - 3 0.2831450 0.7854210 +1 0.2156230000E+01 -0.2529241139E+00 +2 0.7489970000E+00 0.3285184468E-01 +3 0.2831450000E+00 0.1081254762E+01 S 1 - 1 0.0998317 1.0000000 +1 0.9983170000E-01 0.1000000000E+01 +P 6 +1 0.3394780000E+03 0.4564616191E-02 +2 0.8101010000E+02 0.3369357188E-01 +3 0.2587800000E+02 0.1397548834E+00 +4 0.9452210000E+01 0.3393617168E+00 +5 0.3665660000E+01 0.4509206237E+00 +6 0.1467460000E+01 0.2385858009E+00 +P 3 +1 0.2156230000E+01 -0.1776531273E-01 +2 0.7489970000E+00 0.2740581964E+00 +3 0.2831450000E+00 0.7854215630E+00 P 1 - 1 0.0998317 1.0000000 +1 0.9983170000E-01 0.1000000000E+01 D 1 - 1 0.5500000 1.0000000 +1 0.5500000000E+00 1.0000000 SULFUR S 6 - 1 21917.1000000 0.0018690 - 2 3301.4900000 0.0142300 - 3 754.1460000 0.0696960 - 4 212.7110000 0.2384870 - 5 67.9896000 0.4833070 - 6 23.0515000 0.3380740 +1 0.2191710000E+05 0.1869240849E-02 +2 0.3301490000E+04 0.1423030646E-01 +3 0.7541460000E+03 0.6969623166E-01 +4 0.2127110000E+03 0.2384871083E+00 +5 0.6798960000E+02 0.4833072195E+00 +6 0.2305150000E+02 0.3380741536E+00 S 6 - 1 423.7350000 -0.0023767 - 2 100.7100000 -0.0316930 - 3 32.1599000 -0.1133170 - 4 11.8079000 0.0560900 - 5 4.6311000 0.5922550 - 6 1.8702500 0.4550060 -P 6 - 1 423.7350000 0.0040610 - 2 100.7100000 0.0306810 - 3 32.1599000 0.1304520 - 4 11.8079000 0.3272050 - 5 4.6311000 0.4528510 - 6 1.8702500 0.2560420 +1 0.4237350000E+03 -0.2376770499E-02 +2 0.1007100000E+03 -0.3169300665E-01 +3 0.3215990000E+02 -0.1133170238E+00 +4 0.1180790000E+02 0.5609001177E-01 +5 0.4631100000E+01 0.5922551243E+00 +6 0.1870250000E+01 0.4550060955E+00 S 3 - 1 2.6158400 -0.2503740 - 2 0.9221670 0.0669570 - 3 0.3412870 1.0545100 -P 3 - 1 2.6158400 -0.0145110 - 2 0.9221670 0.3102630 - 3 0.3412870 0.7544830 +1 0.2615840000E+01 -0.2503731142E+00 +2 0.9221670000E+00 0.6695676310E-01 +3 0.3412870000E+00 0.1054506269E+01 S 1 - 1 0.1171670 1.0000000 +1 0.1171670000E+00 0.1000000000E+01 +P 6 +1 0.4237350000E+03 0.4061009982E-02 +2 0.1007100000E+03 0.3068129986E-01 +3 0.3215990000E+02 0.1304519994E+00 +4 0.1180790000E+02 0.3272049985E+00 +5 0.4631100000E+01 0.4528509980E+00 +6 0.1870250000E+01 0.2560419989E+00 +P 3 +1 0.2615840000E+01 -0.1451048955E-01 +2 0.9221670000E+00 0.3102627765E+00 +3 0.3412870000E+00 0.7544824565E+00 P 1 - 1 0.1171670 1.0000000 +1 0.1171670000E+00 0.1000000000E+01 D 1 - 1 0.6500000 1.0000000 +1 0.6500000000E+00 1.0000000 CHLORINE S 6 - 1 25180.1000000 0.0018330 - 2 3780.3500000 0.0140340 - 3 860.4740000 0.0690970 - 4 242.1450000 0.2374520 - 5 77.3349000 0.4830340 - 6 26.2470000 0.3398560 +1 0.2518010000E+05 0.1832959848E-02 +2 0.3780350000E+04 0.1403419883E-01 +3 0.8604740000E+03 0.6909739426E-01 +4 0.2421450000E+03 0.2374519803E+00 +5 0.7733490000E+02 0.4830339599E+00 +6 0.2624700000E+02 0.3398559718E+00 S 6 - 1 491.7650000 -0.0022974 - 2 116.9840000 -0.0307140 - 3 37.4153000 -0.1125280 - 4 13.7834000 0.0450160 - 5 5.4521500 0.5893530 - 6 2.2258800 0.4652060 -P 6 - 1 491.7650000 0.0039894 - 2 116.9840000 0.0303180 - 3 37.4153000 0.1298800 - 4 13.7834000 0.3279510 - 5 5.4521500 0.4535270 - 6 2.2258800 0.2521540 +1 0.4917650000E+03 -0.2297391417E-02 +2 0.1169840000E+03 -0.3071371894E-01 +3 0.3741530000E+02 -0.1125280694E+00 +4 0.1378340000E+02 0.4501632776E-01 +5 0.5452150000E+01 0.5893533634E+00 +6 0.2225880000E+01 0.4652062868E+00 S 3 - 1 3.1864900 -0.2518300 - 2 1.1442700 0.0615890 - 3 0.4203770 1.0601800 -P 3 - 1 3.1864900 -0.0142990 - 2 1.1442700 0.3235720 - 3 0.4203770 0.7435070 +1 0.3186490000E+01 -0.2518280280E+00 +2 0.1144270000E+01 0.6158925141E-01 +3 0.4203770000E+00 0.1060184328E+01 S 1 - 1 0.1426570 1.0000000 +1 0.1426570000E+00 0.1000000000E+01 +P 6 +1 0.4917650000E+03 0.3989400879E-02 +2 0.1169840000E+03 0.3031770668E-01 +3 0.3741530000E+02 0.1298800286E+00 +4 0.1378340000E+02 0.3279510723E+00 +5 0.5452150000E+01 0.4535271000E+00 +6 0.2225880000E+01 0.2521540556E+00 +P 3 +1 0.3186490000E+01 -0.1429931472E-01 +2 0.1144270000E+01 0.3235723331E+00 +3 0.4203770000E+00 0.7435077653E+00 P 1 - 1 0.1426570 1.0000000 +1 0.1426570000E+00 0.1000000000E+01 D 1 - 1 0.7500000 1.0000000 +1 0.7500000000E+00 1.0000000 ARGON S 6 - 1 28348.3000000 0.00182526 - 2 4257.6200000 0.01396860 - 3 969.8570000 0.06870730 - 4 273.2630000 0.23620400 - 5 87.3695000 0.48221400 - 6 29.6867000 0.34204300 +1 0.2834830000E+05 0.1825260192E-02 +2 0.4257620000E+04 0.1396860147E-01 +3 0.9698570000E+03 0.6870730723E-01 +4 0.2732630000E+03 0.2362040249E+00 +5 0.8736950000E+02 0.4822140508E+00 +6 0.2968670000E+02 0.3420430360E+00 S 6 - 1 575.8910000 -0.0021597 - 2 136.8160000 -0.0290775 - 3 43.8098000 -0.1108270 - 4 16.2094000 0.0276999 - 5 6.4608400 0.5776130 - 6 2.6511400 0.4886880 -P 6 - 1 575.8910000 0.0038066 - 2 136.8160000 0.0292305 - 3 43.8098000 0.1264670 - 4 16.2094000 0.3235100 - 5 6.4608400 0.4548960 - 6 2.6511400 0.2566300 +1 0.5758910000E+03 -0.2159720895E-02 +2 0.1368160000E+03 -0.2907751206E-01 +3 0.4380980000E+02 -0.1108270460E+00 +4 0.1620940000E+02 0.2769991148E-01 +5 0.6460840000E+01 0.5776132395E+00 +6 0.2651140000E+01 0.4886882026E+00 S 3 - 1 3.8602800 -0.2555920 - 2 1.4137300 0.0378066 - 3 0.5166460 1.0805600 -P 3 - 1 3.8602800 -0.0159197 - 2 1.4137300 0.3246460 - 3 0.5166460 0.7439900 +1 0.3860280000E+01 -0.2555929604E+00 +2 0.1413730000E+01 0.3780674206E-01 +3 0.5166460000E+00 0.1080564060E+01 S 1 - 1 0.1738880 1.0000000 +1 0.1738880000E+00 0.1000000000E+01 +P 6 +1 0.5758910000E+03 0.3806649842E-02 +2 0.1368160000E+03 0.2923049879E-01 +3 0.4380980000E+02 0.1264669948E+00 +4 0.1620940000E+02 0.3235099866E+00 +5 0.6460840000E+01 0.4548959811E+00 +6 0.2651140000E+01 0.2566299894E+00 +P 3 +1 0.3860280000E+01 -0.1591969040E-01 +2 0.1413730000E+01 0.3246458042E+00 +3 0.5166460000E+00 0.7439895512E+00 P 1 - 1 0.1738880 1.0000000 +1 0.1738880000E+00 0.1000000000E+01 D 1 - 1 0.8500000 1.0000000 +1 0.8500000000E+00 1.0000000 POTASSIUM S 6 - 1 31594.4200000 1.828010E-03 - 2 4744.3300000 1.399403E-02 - 3 1080.4190000 6.887129E-02 - 4 304.2338000 2.369760E-01 - 5 97.2458600 4.829040E-01 - 6 33.0249500 3.404795E-01 +1 0.3159442000E+05 0.1828009922E-02 +2 0.4744330000E+04 0.1399402940E-01 +3 0.1080419000E+04 0.6887128707E-01 +4 0.3042338000E+03 0.2369759899E+00 +5 0.9724586000E+02 0.4829039794E+00 +6 0.3302495000E+02 0.3404794855E+00 S 6 - 1 622.7625000 -0.0025030 - 2 147.8839000 -0.0331555 - 3 47.3273500 -0.1226387 - 4 17.5149500 0.0535364 - 5 6.9227220 0.6193860 - 6 2.7682770 0.4345878 -P 6 - 1 622.7625000 0.0040946 - 2 147.8839000 0.0314520 - 3 47.3273500 0.1351558 - 4 17.5149500 0.3390500 - 5 6.9227220 0.4629455 - 6 2.7682770 0.2242638 +1 0.6227625000E+03 -0.2502975932E-02 +2 0.1478839000E+03 -0.3315549910E-01 +3 0.4732735000E+02 -0.1226386967E+00 +4 0.1751495000E+02 0.5353642855E-01 +5 0.6922722000E+01 0.6193859832E+00 +6 0.2768277000E+01 0.4345877882E+00 S 6 - 1 11.8480200 0.0127769 - 2 4.0792110 0.2098767 - 3 1.7634810 -0.0030953 - 4 0.7889270 -0.5593884 - 5 0.3503870 -0.5134760 - 6 0.1463440 -0.0659803 -P 6 - 1 11.8480200 -0.0122138 - 2 4.0792110 -0.0069005 - 3 1.7634810 0.2007466 - 4 0.7889270 0.4281332 - 5 0.3503870 0.3970156 - 6 0.1463440 0.1104718 +1 0.1184802000E+02 0.1277689027E-01 +2 0.4079211000E+01 0.2098767044E+00 +3 0.1763481000E+01 -0.3095274065E-02 +4 0.7889270000E+00 -0.5593884117E+00 +5 0.3503870000E+00 -0.5134760107E+00 +6 0.1463440000E+00 -0.6598035138E-01 S 3 - 1 0.7168010 -0.0523777 - 2 0.2337410 -0.2798503 - 3 0.0386750 1.1415470 -P 3 - 1 0.7168010 0.0316430 - 2 0.2337410 -0.0404616 - 3 0.0386750 1.0120290 +1 0.7168010000E+00 -0.5237766157E-01 +2 0.2337410000E+00 -0.2798499878E+00 +3 0.3867500000E-01 0.1141545727E+01 S 1 - 1 0.0165210 1.0000000 +1 0.1652100000E-01 0.1000000000E+01 +P 6 +1 0.6227625000E+03 0.4094636754E-02 +2 0.1478839000E+03 0.3145198811E-01 +3 0.4732735000E+02 0.1351557919E+00 +4 0.1751495000E+02 0.3390499796E+00 +5 0.6922722000E+01 0.4629454722E+00 +6 0.2768277000E+01 0.2242637865E+00 +P 6 +1 0.1184802000E+02 -0.1221377161E-01 +2 0.4079211000E+01 -0.6900537911E-02 +3 0.1763481000E+01 0.2007466265E+00 +4 0.7889270000E+00 0.4281332565E+00 +5 0.3503870000E+00 0.3970156524E+00 +6 0.1463440000E+00 0.1104718146E+00 +P 3 +1 0.7168010000E+00 0.3164300053E-01 +2 0.2337410000E+00 -0.4046160068E-01 +3 0.3867500000E-01 0.1012029017E+01 P 1 - 1 0.0165210 1.0000000 +1 0.1652100000E-01 0.1000000000E+01 +D 3 +1 0.9029078000E+01 0.8747672000E-01 +2 0.2285045000E+01 0.3795635000E+00 +3 0.6638920000E+00 0.7180393000E+00 D 1 - 1 0.2000000 1.0000000 +1 0.1793890000E+00 1.0000000 +D 1 +1 0.4485000000E-01 1.0000000 CALCIUM S 6 - 1 35264.8600000 1.813501E-03 - 2 5295.5030000 1.388493E-02 - 3 1206.0200000 6.836162E-02 - 4 339.6839000 2.356188E-01 - 5 108.6264000 4.820639E-01 - 6 36.9210300 3.429819E-01 +1 0.3526486000E+05 0.1813501124E-02 +2 0.5295503000E+04 0.1388493095E-01 +3 0.1206020000E+04 0.6836162469E-01 +4 0.3396839000E+03 0.2356188162E+00 +5 0.1086264000E+03 0.4820639331E+00 +6 0.3692103000E+02 0.3429819235E+00 S 6 - 1 706.3096000 0.0024482 - 2 167.8187000 0.0324150 - 3 53.8255800 0.1226219 - 4 20.0163800 -0.0431696 - 5 7.9702790 -0.6126995 - 6 3.2120590 -0.4487540 -P 6 - 1 706.3096000 0.0040204 - 2 167.8187000 0.0310060 - 3 53.8255800 0.1337279 - 4 20.0163800 0.3367983 - 5 7.9702790 0.4631281 - 6 3.2120590 0.2257532 +1 0.7063096000E+03 0.2448225082E-02 +2 0.1678187000E+03 0.3241504109E-01 +3 0.5382558000E+02 0.1226219041E+00 +4 0.2001638000E+02 -0.4316965145E-01 +5 0.7970279000E+01 -0.6126995206E+00 +6 0.3212059000E+01 -0.4487540151E+00 S 6 - 1 14.1951800 0.0108450 - 2 4.8808280 0.2088333 - 3 2.1603900 0.0315034 - 4 0.9878990 -0.5526518 - 5 0.4495170 -0.5437997 - 6 0.1873870 -0.0666934 -P 6 - 1 14.1951800 -0.0128962 - 2 4.8808280 -0.0102520 - 3 2.1603900 0.1959781 - 4 0.9878990 0.4357933 - 5 0.4495170 0.3996452 - 6 0.1873870 0.0971364 +1 0.1419518000E+02 0.1084500055E-01 +2 0.4880828000E+01 0.2088333107E+00 +3 0.2160390000E+01 0.3150338161E-01 +4 0.9878990000E+00 -0.5526518282E+00 +5 0.4495170000E+00 -0.5437997277E+00 +6 0.1873870000E+00 -0.6669342340E-01 S 3 - 1 1.0322710 -0.0443972 - 2 0.3811710 -0.3284563 - 3 0.0651310 1.1630100 -P 3 - 1 1.0322710 -0.4298621 - 2 0.3811710 0.0069358 - 3 0.0651310 0.9705933 +1 0.1032271000E+01 -0.4439718086E-01 +2 0.3811710000E+00 -0.3284561584E+00 +3 0.6513100000E-01 0.1163009499E+01 S 1 - 1 0.0260100 1.0000000 +1 0.2601000000E-01 0.1000000000E+01 +P 6 +1 0.7063096000E+03 0.4020370978E-02 +2 0.1678187000E+03 0.3100600983E-01 +3 0.5382558000E+02 0.1337278993E+00 +4 0.2001638000E+02 0.3367982982E+00 +5 0.7970279000E+01 0.4631280975E+00 +6 0.3212059000E+01 0.2257531988E+00 +P 6 +1 0.1419518000E+02 -0.1289621138E-01 +2 0.4880828000E+01 -0.1025198110E-01 +3 0.2160390000E+01 0.1959781209E+00 +4 0.9878990000E+00 0.4357933466E+00 +5 0.4495170000E+00 0.3996452427E+00 +6 0.1873870000E+00 0.9713637038E-01 +P 3 +1 0.1032271000E+01 -0.4298620974E+00 +2 0.3811710000E+00 0.6935828957E-02 +3 0.6513100000E-01 0.9705932940E+00 P 1 - 1 0.0260100 1.0000000 +1 0.2601000000E-01 0.1000000000E+01 +D 3 +1 0.1011067000E+02 0.8747672000E-01 +2 0.2558769000E+01 0.3795635000E+00 +3 0.7434200000E+00 0.7180393000E+00 D 1 - 1 0.2000000 1.0000000 +1 0.2008780000E+00 1.0000000 +D 1 +1 0.5020000000E-01 1.0000000 SCANDIUM S 6 - 1 39088.9800000 1.803263E-03 - 2 5869.7920000 1.380769E-02 - 3 1336.9100000 6.800396E-02 - 4 376.6031000 2.347099E-01 - 5 120.4679000 4.815690E-01 - 6 40.9803200 3.445652E-01 +1 0.3908898000E+05 0.1803262955E-02 +2 0.5869792000E+04 0.1380768965E-01 +3 0.1336910000E+04 0.6800395829E-01 +4 0.3766031000E+03 0.2347098941E+00 +5 0.1204679000E+03 0.4815689879E+00 +6 0.4098032000E+02 0.3445651913E+00 S 6 - 1 786.2852000 0.0024519 - 2 186.8870000 0.0325958 - 3 60.0093500 0.1238242 - 4 22.2588300 -0.0435989 - 5 8.8851490 -0.6177181 - 6 3.6092110 -0.4432823 -P 6 - 1 786.2852000 0.0040395 - 2 186.8870000 0.0312257 - 3 60.0093500 0.1349833 - 4 22.2588300 0.3424793 - 5 8.8851490 0.4623113 - 6 3.6092110 0.2177524 +1 0.7862852000E+03 0.2451863032E-02 +2 0.1868870000E+03 0.3259579042E-01 +3 0.6000935000E+02 0.1238242016E+00 +4 0.2225883000E+02 -0.4359890057E-01 +5 0.8885149000E+01 -0.6177181080E+00 +6 0.3609211000E+01 -0.4432823058E+00 S 6 - 1 29.8435500 -0.0025863 - 2 9.5423830 0.0718842 - 3 4.0567900 0.2503260 - 4 1.7047030 -0.2991003 - 5 0.7062340 -0.7446818 - 6 0.2795360 -0.1799776 -P 6 - 1 29.8435500 -0.0060967 - 2 9.5423830 -0.0262888 - 3 4.0567900 0.0509100 - 4 1.7047030 0.3798097 - 5 0.7062340 0.5170883 - 6 0.2795360 0.1829772 +1 0.2984355000E+02 -0.2586302031E-02 +2 0.9542383000E+01 0.7188424085E-01 +3 0.4056790000E+01 0.2503260030E+00 +4 0.1704703000E+01 -0.2991003035E+00 +5 0.7062340000E+00 -0.7446818088E+00 +6 0.2795360000E+00 -0.1799776021E+00 S 3 - 1 1.0656090 0.0648298 - 2 0.4259330 0.3253756 - 3 0.0763200 -1.1708060 -P 3 - 1 1.0656090 -0.2938440 - 2 0.4259330 0.0923532 - 3 0.0763200 0.9847930 +1 0.1065609000E+01 0.6482978223E-01 +2 0.4259330000E+00 0.3253756112E+00 +3 0.7632000000E-01 -0.1170806040E+01 S 1 - 1 0.0295940 1.0000000 +1 0.2959400000E-01 0.1000000000E+01 +P 6 +1 0.7862852000E+03 0.4039529691E-02 +2 0.1868870000E+03 0.3122569761E-01 +3 0.6000935000E+02 0.1349832897E+00 +4 0.2225883000E+02 0.3424792738E+00 +5 0.8885149000E+01 0.4623112646E+00 +6 0.3609211000E+01 0.2177523833E+00 +P 6 +1 0.2984355000E+02 -0.6096652719E-02 +2 0.9542383000E+01 -0.2628884310E-01 +3 0.4056790000E+01 0.5091001601E-01 +4 0.1704703000E+01 0.3798097448E+00 +5 0.7062340000E+00 0.5170883610E+00 +6 0.2795360000E+00 0.1829772216E+00 +P 3 +1 0.1065609000E+01 -0.2938439989E+00 +2 0.4259330000E+00 0.9235322967E-01 +3 0.7632000000E-01 0.9847929965E+00 P 1 - 1 0.0295940 1.0000000 +1 0.2959400000E-01 0.1000000000E+01 D 3 - 1 11.1470100 8.747672E-02 - 2 2.8210430 3.795635E-01 - 3 0.8196200 7.180393E-01 +1 0.1114701000E+02 0.8747672298E-01 +2 0.2821043000E+01 0.3795635129E+00 +3 0.8196200000E+00 0.7180393244E+00 D 1 - 1 0.2214680 1.0000000 +1 0.2214680000E+00 1.0000000 F 1 - 1 0.8000000 1.0000000 +1 0.8000000000E+00 1.0000000 TITANIUM S 6 - 1 43152.9500000 1.791872E-03 - 2 6479.5710000 1.372392E-02 - 3 1475.6750000 6.762830E-02 - 4 415.6991000 2.337642E-01 - 5 133.0006000 4.810696E-01 - 6 45.2722200 3.462280E-01 +1 0.4315295000E+05 0.1791871976E-02 +2 0.6479571000E+04 0.1372391982E-01 +3 0.1475675000E+04 0.6762829911E-01 +4 0.4156991000E+03 0.2337641969E+00 +5 0.1330006000E+03 0.4810695937E+00 +6 0.4527222000E+02 0.3462279954E+00 S 6 - 1 874.6826000 0.0024310 - 2 207.9785000 0.0323303 - 3 66.8791800 0.1242520 - 4 24.8734700 -0.0390390 - 5 9.9684410 -0.6171789 - 6 4.0638260 -0.4473097 -P 6 - 1 874.6826000 0.0040177 - 2 207.9785000 0.0311397 - 3 66.8791800 0.1349077 - 4 24.8734700 0.3431672 - 5 9.9684410 0.4625760 - 6 4.0638260 0.2154603 +1 0.8746826000E+03 0.2431008053E-02 +2 0.2079785000E+03 0.3233027071E-01 +3 0.6687918000E+02 0.1242520027E+00 +4 0.2487347000E+02 -0.3903905085E-01 +5 0.9968441000E+01 -0.6171789135E+00 +6 0.4063826000E+01 -0.4473097098E+00 S 6 - 1 33.6436300 -0.0029404 - 2 10.8756500 0.0716310 - 3 4.6282250 0.2528915 - 4 1.9501260 -0.2966401 - 5 0.8094520 -0.7432215 - 6 0.3204740 -0.1853520 -P 6 - 1 33.6436300 -0.0063116 - 2 10.8756500 -0.0269764 - 3 4.6282250 0.0531685 - 4 1.9501260 0.3845549 - 5 0.8094520 0.5127662 - 6 0.3204740 0.1811135 +1 0.3364363000E+02 -0.2940357957E-02 +2 0.1087565000E+02 0.7163102894E-01 +3 0.4628225000E+01 0.2528914963E+00 +4 0.1950126000E+01 -0.2966400956E+00 +5 0.8094520000E+00 -0.7432214890E+00 +6 0.3204740000E+00 -0.1853519973E+00 S 3 - 1 1.2241480 0.0635147 - 2 0.4842630 0.3151404 - 3 0.0840960 -1.1625950 -P 3 - 1 1.2241480 -0.2112070 - 2 0.4842630 0.0777200 - 3 0.0840960 0.9898214 +1 0.1224148000E+01 0.6351460717E-01 +2 0.4842630000E+00 0.3151401875E+00 +3 0.8409600000E-01 -0.1162594216E+01 S 1 - 1 0.0320360 1.0000000 +1 0.3203600000E-01 0.1000000000E+01 +P 6 +1 0.8746826000E+03 0.4017679296E-02 +2 0.2079785000E+03 0.3113966230E-01 +3 0.6687918000E+02 0.1349077100E+00 +4 0.2487347000E+02 0.3431672253E+00 +5 0.9968441000E+01 0.4625760341E+00 +6 0.4063826000E+01 0.2154603159E+00 +P 6 +1 0.3364363000E+02 -0.6311620001E-02 +2 0.1087565000E+02 -0.2697638000E-01 +3 0.4628225000E+01 0.5316847001E-01 +4 0.1950126000E+01 0.3845549000E+00 +5 0.8094520000E+00 0.5127662001E+00 +6 0.3204740000E+00 0.1811135000E+00 +P 3 +1 0.1224148000E+01 -0.2112070099E+00 +2 0.4842630000E+00 0.7771998364E-01 +3 0.8409600000E-01 0.9898214464E+00 P 1 - 1 0.0320360 1.0000000 +1 0.3203600000E-01 0.1000000000E+01 D 3 - 1 13.6908500 8.589418E-02 - 2 3.5131540 3.784671E-01 - 3 1.0404340 7.161239E-01 +1 0.1369085000E+02 0.8589417880E-01 +2 0.3513154000E+01 0.3784670947E+00 +3 0.1040434000E+01 0.7161238900E+00 D 1 - 1 0.2869620 1.0000000 +1 0.2869620000E+00 1.0000000 F 1 - 1 0.8000000 1.0000000 +1 0.8000000000E+00 1.0000000 VANADIUM S 6 - 1 47354.3300000 1.784513E-03 - 2 7110.7870000 1.366754E-02 - 3 1619.5910000 6.736122E-02 - 4 456.3379000 2.330552E-01 - 5 146.0606000 4.806316E-01 - 6 49.7579100 3.474802E-01 +1 0.4735433000E+05 0.1784512997E-02 +2 0.7110787000E+04 0.1366753998E-01 +3 0.1619591000E+04 0.6736121989E-01 +4 0.4563379000E+03 0.2330551996E+00 +5 0.1460606000E+03 0.4806315992E+00 +6 0.4975791000E+02 0.3474801994E+00 S 6 - 1 968.1484000 0.0024106 - 2 230.2821000 0.0320724 - 3 74.1459100 0.1245942 - 4 27.6410700 -0.0348218 - 5 11.1147500 -0.6167374 - 6 4.5431130 -0.4509844 -P 6 - 1 968.1484000 0.0039950 - 2 230.2821000 0.0310406 - 3 74.1459100 0.1347747 - 4 27.6410700 0.3437279 - 5 11.1147500 0.4628759 - 6 4.5431130 0.2135547 +1 0.9681484000E+03 0.2410599011E-02 +2 0.2302821000E+03 0.3207243014E-01 +3 0.7414591000E+02 0.1245942006E+00 +4 0.2764107000E+02 -0.3482177015E-01 +5 0.1111475000E+02 -0.6167374027E+00 +6 0.4543113000E+01 -0.4509844020E+00 S 6 - 1 37.6405000 -0.0032332 - 2 12.2823800 0.0713074 - 3 5.2333660 0.2543820 - 4 2.2089500 -0.2933887 - 5 0.9178800 -0.7415695 - 6 0.3634120 -0.1909410 -P 6 - 1 37.6405000 -0.0064941 - 2 12.2823800 -0.0275345 - 3 5.2333660 0.0551628 - 4 2.2089500 0.3879672 - 5 0.9178800 0.5090258 - 6 0.3634120 0.1803840 +1 0.3764050000E+02 -0.3233199384E-02 +2 0.1228238000E+02 0.7130744847E-01 +3 0.5233366000E+01 0.2543820302E+00 +4 0.2208950000E+01 -0.2933887348E+00 +5 0.9178800000E+00 -0.7415695881E+00 +6 0.3634120000E+00 -0.1909410227E+00 S 3 - 1 1.3927810 0.0613970 - 2 0.5439130 0.3061130 - 3 0.0914760 -1.1548900 -P 3 - 1 1.3927810 -0.1891265 - 2 0.5439130 0.0800545 - 3 0.0914760 0.9877399 +1 0.1392781000E+01 0.6139702133E-01 +2 0.5439130000E+00 0.3061129568E+00 +3 0.9147600000E-01 -0.1154889837E+01 S 1 - 1 0.0343120 1.0000000 +1 0.3431200000E-01 0.1000000000E+01 +P 6 +1 0.9681484000E+03 0.3995005174E-02 +2 0.2302821000E+03 0.3104061135E-01 +3 0.7414591000E+02 0.1347747059E+00 +4 0.2764107000E+02 0.3437279150E+00 +5 0.1111475000E+02 0.4628759202E+00 +6 0.4543113000E+01 0.2135547093E+00 +P 6 +1 0.3764050000E+02 -0.6494056098E-02 +2 0.1228238000E+02 -0.2753453042E-01 +3 0.5233366000E+01 0.5516284083E-01 +4 0.2208950000E+01 0.3879672059E+00 +5 0.9178800000E+00 0.5090258077E+00 +6 0.3634120000E+00 0.1803840027E+00 +P 3 +1 0.1392781000E+01 -0.1891264918E+00 +2 0.5439130000E+00 0.8005452654E-01 +3 0.9147600000E-01 0.9877398574E+00 P 1 - 1 0.0343120 1.0000000 +1 0.3431200000E-01 0.1000000000E+01 D 3 - 1 16.0502500 8.599899E-02 - 2 4.1600630 3.802996E-01 - 3 1.2432650 7.127659E-01 +1 0.1605025000E+02 0.8599899166E-01 +2 0.4160063000E+01 0.3802996074E+00 +3 0.1243265000E+01 0.7127659138E+00 D 1 - 1 0.3442770 1.0000000 +1 0.3442770000E+00 1.0000000 F 1 - 1 0.8000000 1.0000000 +1 0.8000000000E+00 1.0000000 CHROMIUM S 6 - 1 51789.8100000 1.776182E-03 - 2 7776.8490000 1.360476E-02 - 3 1771.3850000 6.706925E-02 - 4 499.1588000 2.323104E-01 - 5 159.7982000 4.802410E-01 - 6 54.4702100 3.487653E-01 +1 0.5178981000E+05 0.1776181956E-02 +2 0.7776849000E+04 0.1360475966E-01 +3 0.1771385000E+04 0.6706924832E-01 +4 0.4991588000E+03 0.2323103942E+00 +5 0.1597982000E+03 0.4802409880E+00 +6 0.5447021000E+02 0.3487652913E+00 S 6 - 1 1064.3280000 0.0023997 - 2 253.2138000 0.0319489 - 3 81.6092400 0.1250868 - 4 30.4819300 -0.0322187 - 5 12.2943900 -0.6172284 - 6 5.0377220 -0.4525936 -P 6 - 1 1064.3280000 0.0039870 - 2 253.2138000 0.0310466 - 3 81.6092400 0.1350518 - 4 30.4819300 0.3448865 - 5 12.2943900 0.4628571 - 6 5.0377220 0.2110426 +1 0.1064328000E+04 0.2399669027E-02 +2 0.2532138000E+03 0.3194886035E-01 +3 0.8160924000E+02 0.1250868014E+00 +4 0.3048193000E+02 -0.3221866036E-01 +5 0.1229439000E+02 -0.6172284069E+00 +6 0.5037722000E+01 -0.4525936050E+00 S 6 - 1 41.5629100 -0.0034542 - 2 13.6762700 0.0721843 - 3 5.8443900 0.2544820 - 4 2.4716090 -0.2934534 - 5 1.0283080 -0.7385455 - 6 0.4072500 -0.1947157 -P 6 - 1 41.5629100 -0.0067225 - 2 13.6762700 -0.0280647 - 3 5.8443900 0.0582003 - 4 2.4716090 0.3916988 - 5 1.0283080 0.5047823 - 6 0.4072500 0.1790290 +1 0.4156291000E+02 -0.3454215978E-02 +2 0.1367627000E+02 0.7218427953E-01 +3 0.5844390000E+01 0.2544819984E+00 +4 0.2471609000E+01 -0.2934533981E+00 +5 0.1028308000E+01 -0.7385454952E+00 +6 0.4072500000E+00 -0.1947156987E+00 S 3 - 1 1.5714640 0.0589222 - 2 0.6055800 0.2976055 - 3 0.0985610 -1.1475060 -P 3 - 1 1.5714640 -0.1930100 - 2 0.6055800 0.0960562 - 3 0.0985610 0.9817609 +1 0.1571464000E+01 0.5892221460E-01 +2 0.6055800000E+00 0.2976056242E+00 +3 0.9856100000E-01 -0.1147506479E+01 S 1 - 1 0.0364590 1.0000000 +1 0.3645900000E-01 0.1000000000E+01 +P 6 +1 0.1064328000E+04 0.3986996969E-02 +2 0.2532138000E+03 0.3104661976E-01 +3 0.8160924000E+02 0.1350517989E+00 +4 0.3048193000E+02 0.3448864973E+00 +5 0.1229439000E+02 0.4628570964E+00 +6 0.5037722000E+01 0.2110425984E+00 +P 6 +1 0.4156291000E+02 -0.6722497017E-02 +2 0.1367627000E+02 -0.2806471007E-01 +3 0.5844390000E+01 0.5820028015E-01 +4 0.2471609000E+01 0.3916988010E+00 +5 0.1028308000E+01 0.5047823013E+00 +6 0.4072500000E+00 0.1790290005E+00 +P 3 +1 0.1571464000E+01 -0.1930100080E+00 +2 0.6055800000E+00 0.9605620398E-01 +3 0.9856100000E-01 0.9817609407E+00 P 1 - 1 0.0364590 1.0000000 +1 0.3645900000E-01 0.1000000000E+01 D 3 - 1 18.4193000 8.650816E-02 - 2 4.8126610 3.826699E-01 - 3 1.4464470 7.093772E-01 +1 0.1841930000E+02 0.8650816335E-01 +2 0.4812661000E+01 0.3826699148E+00 +3 0.1446447000E+01 0.7093772274E+00 D 1 - 1 0.4004130 1.0000000 +1 0.4004130000E+00 1.0000000 F 1 - 1 0.8000000 1.0000000 +1 0.8000000000E+00 1.0000000 MANGANESE S 6 - 1 56347.1400000 1.771580E-03 - 2 8460.9430000 1.357081E-02 - 3 1927.3250000 6.690605E-02 - 4 543.2343000 2.318541E-01 - 5 173.9905000 4.799046E-01 - 6 59.3600500 3.495737E-01 +1 0.5634714000E+05 0.1771579986E-02 +2 0.8460943000E+04 0.1357080989E-01 +3 0.1927325000E+04 0.6690604948E-01 +4 0.5432343000E+03 0.2318540982E+00 +5 0.1739905000E+03 0.4799045963E+00 +6 0.5936005000E+02 0.3495736973E+00 S 6 - 1 1165.4120000 0.0023888 - 2 277.3276000 0.0318171 - 3 89.4727800 0.1254670 - 4 33.4825600 -0.0295543 - 5 13.5403700 -0.6175160 - 6 5.5579720 -0.4544458 -P 6 - 1 1165.4120000 0.0039773 - 2 277.3276000 0.0310311 - 3 89.4727800 0.1351894 - 4 33.4825600 0.3457387 - 5 13.5403700 0.4629205 - 6 5.5579720 0.2090592 +1 0.1165412000E+04 0.2388751027E-02 +2 0.2773276000E+03 0.3181708036E-01 +3 0.8947278000E+02 0.1254670014E+00 +4 0.3348256000E+02 -0.2955431033E-01 +5 0.1354037000E+02 -0.6175160070E+00 +6 0.5557972000E+01 -0.4544458051E+00 S 6 - 1 45.8353200 -0.0036659 - 2 15.1877700 0.0723197 - 3 6.5007100 0.2544486 - 4 2.7515830 -0.2910380 - 5 1.1454040 -0.7359860 - 6 0.4536870 -0.1997617 -P 6 - 1 45.8353200 -0.0068876 - 2 15.1877700 -0.0284682 - 3 6.5007100 0.0603183 - 4 2.7515830 0.3938961 - 5 1.1454040 0.5013769 - 6 0.4536870 0.1792264 +1 0.4583532000E+02 -0.3665856137E-02 +2 0.1518777000E+02 0.7231971269E-01 +3 0.6500710000E+01 0.2544486095E+00 +4 0.2751583000E+01 -0.2910380108E+00 +5 0.1145404000E+01 -0.7359860274E+00 +6 0.4536870000E+00 -0.1997617074E+00 S 3 - 1 1.7579990 0.0562857 - 2 0.6670220 0.2897491 - 3 0.1051290 -1.1406530 -P 3 - 1 1.7579990 -0.5035024 - 2 0.6670220 0.2345011 - 3 0.1051290 0.9141257 +1 0.1757999000E+01 0.5628573186E-01 +2 0.6670220000E+00 0.2897491610E+00 +3 0.1051290000E+00 -0.1140653240E+01 S 1 - 1 0.0384180 1.0000000 +1 0.3841800000E-01 0.1000000000E+01 +P 6 +1 0.1165412000E+04 0.3977317926E-02 +2 0.2773276000E+03 0.3103111942E-01 +3 0.8947278000E+02 0.1351893975E+00 +4 0.3348256000E+02 0.3457386935E+00 +5 0.1354037000E+02 0.4629204913E+00 +6 0.5557972000E+01 0.2090591961E+00 +P 6 +1 0.4583532000E+02 -0.6887577902E-02 +2 0.1518777000E+02 -0.2846815959E-01 +3 0.6500710000E+01 0.6031831914E-01 +4 0.2751583000E+01 0.3938960944E+00 +5 0.1145404000E+01 0.5013768928E+00 +6 0.4536870000E+00 0.1792263974E+00 +P 3 +1 0.1757999000E+01 -0.5035023825E+00 +2 0.6670220000E+00 0.2345010919E+00 +3 0.1051290000E+00 0.9141256682E+00 P 1 - 1 0.0384180 1.0000000 +1 0.3841800000E-01 0.1000000000E+01 D 3 - 1 20.9435500 8.672702E-02 - 2 5.5104860 3.841883E-01 - 3 1.6650380 7.069071E-01 +1 0.2094355000E+02 0.8672702314E-01 +2 0.5510486000E+01 0.3841883139E+00 +3 0.1665038000E+01 0.7069071256E+00 D 1 - 1 0.4617330 1.0000000 +1 0.4617330000E+00 1.0000000 F 1 - 1 0.8000000 1.0000000 +1 0.8000000000E+00 1.0000000 IRON S 6 - 1 61132.6200000 1.766111E-03 - 2 9179.3420000 1.353038E-02 - 3 2090.8570000 6.673128E-02 - 4 589.2479000 2.314823E-01 - 5 188.7543000 4.797058E-01 - 6 64.4462900 3.501976E-01 +1 0.6113262000E+05 0.1766110976E-02 +2 0.9179342000E+04 0.1353037982E-01 +3 0.2090857000E+04 0.6673127910E-01 +4 0.5892479000E+03 0.2314822969E+00 +5 0.1887543000E+03 0.4797057935E+00 +6 0.6444629000E+02 0.3501975953E+00 S 6 - 1 1259.9800000 0.0024380 - 2 299.8761000 0.0322405 - 3 96.8491700 0.1265724 - 4 36.3102000 -0.0313990 - 5 14.7299600 -0.6207593 - 6 6.0660750 -0.4502914 -P 6 - 1 1259.9800000 0.0040280 - 2 299.8761000 0.0314465 - 3 96.8491700 0.1368317 - 4 36.3102000 0.3487236 - 5 14.7299600 0.4617931 - 6 6.0660750 0.2043058 +1 0.1259980000E+04 0.2438014027E-02 +2 0.2998761000E+03 0.3224048035E-01 +3 0.9684917000E+02 0.1265724014E+00 +4 0.3631020000E+02 -0.3139902035E-01 +5 0.1472996000E+02 -0.6207593068E+00 +6 0.6066075000E+01 -0.4502914050E+00 S 6 - 1 50.4348500 -0.0038733 - 2 16.8392900 0.0719660 - 3 7.1920860 0.2556591 - 4 3.0534200 -0.2882837 - 5 1.2736430 -0.7342822 - 6 0.5040910 -0.2049353 -P 6 - 1 50.4348500 -0.0070171 - 2 16.8392900 -0.0287766 - 3 7.1920860 0.0618138 - 4 3.0534200 0.3954946 - 5 1.2736430 0.4989059 - 6 0.5040910 0.1791251 +1 0.5043485000E+02 -0.3873255984E-02 +2 0.1683929000E+02 0.7196597971E-01 +3 0.7192086000E+01 0.2556590990E+00 +4 0.3053420000E+01 -0.2882836988E+00 +5 0.1273643000E+01 -0.7342821970E+00 +6 0.5040910000E+00 -0.2049352992E+00 S 3 - 1 1.9503160 0.0569487 - 2 0.7367210 0.2882915 - 3 0.1141770 -1.1381590 -P 3 - 1 1.9503160 -0.4593796 - 2 0.7367210 0.2852139 - 3 0.1141770 0.9076485 +1 0.1950316000E+01 0.5694869031E-01 +2 0.7367210000E+00 0.2882915015E+00 +3 0.1141770000E+00 -0.1138159006E+01 S 1 - 1 0.0411480 1.0000000 +1 0.4114800000E-01 0.1000000000E+01 +P 6 +1 0.1259980000E+04 0.4028018665E-02 +2 0.2998761000E+03 0.3144646739E-01 +3 0.9684917000E+02 0.1368316886E+00 +4 0.3631020000E+02 0.3487235710E+00 +5 0.1472996000E+02 0.4617930616E+00 +6 0.6066075000E+01 0.2043057830E+00 +P 6 +1 0.5043485000E+02 -0.7017127880E-02 +2 0.1683929000E+02 -0.2877659951E-01 +3 0.7192086000E+01 0.6181382895E-01 +4 0.3053420000E+01 0.3954945933E+00 +5 0.1273643000E+01 0.4989058915E+00 +6 0.5040910000E+00 0.1791250969E+00 +P 3 +1 0.1950316000E+01 -0.4593796163E+00 +2 0.7367210000E+00 0.2852139102E+00 +3 0.1141770000E+00 0.9076485323E+00 P 1 - 1 0.0411480 1.0000000 +1 0.4114800000E-01 0.1000000000E+01 D 3 - 1 23.1499400 8.876935E-02 - 2 6.1223680 3.896319E-01 - 3 1.8466010 7.014816E-01 +1 0.2314994000E+02 0.8876935479E-01 +2 0.6122368000E+01 0.3896319210E+00 +3 0.1846601000E+01 0.7014816379E+00 D 1 - 1 0.5043610 1.0000000 +1 0.5043610000E+00 1.0000000 F 1 - 1 0.8000000 1.0000000 +1 0.8000000000E+00 1.0000000 COBALT S 6 - 1 66148.9900000 1.759787E-03 - 2 9933.0770000 1.348162E-02 - 3 2262.8160000 6.649342E-02 - 4 637.9154000 2.307939E-01 - 5 204.4122000 4.792919E-01 - 6 69.8253800 3.514097E-01 +1 0.6614899000E+05 0.1759787106E-02 +2 0.9933077000E+04 0.1348162081E-01 +3 0.2262816000E+04 0.6649342399E-01 +4 0.6379154000E+03 0.2307939139E+00 +5 0.2044122000E+03 0.4792919288E+00 +6 0.6982538000E+02 0.3514097211E+00 S 6 - 1 1378.8410000 0.0023763 - 2 328.2694000 0.0316745 - 3 106.0946000 0.1262888 - 4 39.8327500 -0.0258455 - 5 16.1862200 -0.6183491 - 6 6.6677880 -0.4567008 -P 6 - 1 1378.8410000 0.0039715 - 2 328.2694000 0.0310817 - 3 106.0946000 0.1357439 - 4 39.8327500 0.3476827 - 5 16.1862200 0.4626340 - 6 6.6677880 0.2051632 +1 0.1378841000E+04 0.2376276103E-02 +2 0.3282694000E+03 0.3167450137E-01 +3 0.1060946000E+03 0.1262888054E+00 +4 0.3983275000E+02 -0.2584552112E-01 +5 0.1618622000E+02 -0.6183491267E+00 +6 0.6667788000E+01 -0.4567008197E+00 S 6 - 1 54.5235500 -0.0039930 - 2 18.2978300 0.0740966 - 3 7.8673480 0.2542000 - 4 3.3405340 -0.2921657 - 5 1.3937560 -0.7318703 - 6 0.5513260 -0.2040784 -P 6 - 1 54.5235500 -0.0072908 - 2 18.2978300 -0.0292603 - 3 7.8673480 0.0656415 - 4 3.3405340 0.4000652 - 5 1.3937560 0.4950236 - 6 0.5513260 0.1758240 +1 0.5452355000E+02 -0.3993003860E-02 +2 0.1829783000E+02 0.7409662740E-01 +3 0.7867348000E+01 0.2541999911E+00 +4 0.3340534000E+01 -0.2921656898E+00 +5 0.1393756000E+01 -0.7318702744E+00 +6 0.5513260000E+00 -0.2040783929E+00 S 3 - 1 2.1519470 0.0537984 - 2 0.8110630 0.2759971 - 3 0.1210170 -1.1296920 -P 3 - 1 2.1519470 -0.2165496 - 2 0.8110630 0.1240488 - 3 0.1210170 0.9724064 +1 0.2151947000E+01 0.5379840456E-01 +2 0.8110630000E+00 0.2759969695E+00 +3 0.1210170000E+00 -0.1129691466E+01 S 1 - 1 0.0430370 1.0000000 +1 0.4303700000E-01 0.1000000000E+01 +P 6 +1 0.1378841000E+04 0.3971488140E-02 +2 0.3282694000E+03 0.3108174109E-01 +3 0.1060946000E+03 0.1357439048E+00 +4 0.3983275000E+02 0.3476827122E+00 +5 0.1618622000E+02 0.4626340163E+00 +6 0.6667788000E+01 0.2051632072E+00 +P 6 +1 0.5452355000E+02 -0.7290771623E-02 +2 0.1829783000E+02 -0.2926026849E-01 +3 0.7867348000E+01 0.6564149661E-01 +4 0.3340534000E+01 0.4000651793E+00 +5 0.1393756000E+01 0.4950235744E+00 +6 0.5513260000E+00 0.1758239909E+00 +P 3 +1 0.2151947000E+01 -0.2165495935E+00 +2 0.8110630000E+00 0.1240487963E+00 +3 0.1210170000E+00 0.9724063708E+00 P 1 - 1 0.0430370 1.0000000 +1 0.4303700000E-01 0.1000000000E+01 D 3 - 1 25.5930600 9.004748E-02 - 2 6.8009900 3.931703E-01 - 3 2.0516470 6.976844E-01 +1 0.2559306000E+02 0.9004748403E-01 +2 0.6800990000E+01 0.3931703176E+00 +3 0.2051647000E+01 0.6976844312E+00 D 1 - 1 0.5556710 1.0000000 +1 0.5556710000E+00 1.0000000 F 1 - 1 0.8000000 1.0000000 +1 0.8000000000E+00 1.0000000 NICKEL S 6 - 1 71396.3500000 1.753003E-03 - 2 10720.8400000 1.343122E-02 - 3 2442.1290000 6.627041E-02 - 4 688.4265000 2.302508E-01 - 5 220.6153000 4.790186E-01 - 6 75.3937300 3.523444E-01 +1 0.7139635000E+05 0.1753002902E-02 +2 0.1072084000E+05 0.1343121925E-01 +3 0.2442129000E+04 0.6627040631E-01 +4 0.6884265000E+03 0.2302507872E+00 +5 0.2206153000E+03 0.4790185733E+00 +6 0.7539373000E+02 0.3523443804E+00 S 6 - 1 1492.5320000 0.0023707 - 2 355.4013000 0.0316057 - 3 114.9534000 0.1266335 - 4 43.2204300 -0.0241704 - 5 17.5971000 -0.6187775 - 6 7.2577650 -0.4576770 -P 6 - 1 1492.5320000 0.0039676 - 2 355.4013000 0.0310948 - 3 114.9534000 0.1359517 - 4 43.2204300 0.3485136 - 5 17.5971000 0.4625498 - 6 7.2577650 0.2035186 +1 0.1492532000E+04 0.2370713841E-02 +2 0.3554013000E+03 0.3160565787E-01 +3 0.1149534000E+03 0.1266334915E+00 +4 0.4322043000E+02 -0.2417036837E-01 +5 0.1759710000E+02 -0.6187774584E+00 +6 0.7257765000E+01 -0.4576769692E+00 S 6 - 1 59.3526100 -0.0041620 - 2 20.0218100 0.0742511 - 3 8.6145610 0.2541360 - 4 3.6605310 -0.2903477 - 5 1.5281110 -0.7302121 - 6 0.6040570 -0.2076057 -P 6 - 1 59.3526100 -0.0074215 - 2 20.0218100 -0.0295341 - 3 8.6145610 0.0673185 - 4 3.6605310 0.4016660 - 5 1.5281110 0.4926623 - 6 0.6040570 0.1756893 +1 0.5935261000E+02 -0.4162002046E-02 +2 0.2002181000E+02 0.7425111082E-01 +3 0.8614561000E+01 0.2541360028E+00 +4 0.3660531000E+01 -0.2903477032E+00 +5 0.1528111000E+01 -0.7302121080E+00 +6 0.6040570000E+00 -0.2076057023E+00 S 3 - 1 2.3792760 0.0515789 - 2 0.8858390 0.2707611 - 3 0.1285290 -1.1247700 -P 3 - 1 2.3792760 -0.1887663 - 2 0.8858390 0.1015199 - 3 0.1285290 0.9790906 +1 0.2379276000E+01 0.5157890540E-01 +2 0.8858390000E+00 0.2707612333E+00 +3 0.1285290000E+00 -0.1124770554E+01 S 1 - 1 0.0451950 1.0000000 +1 0.4519500000E-01 0.1000000000E+01 +P 6 +1 0.1492532000E+04 0.3967554145E-02 +2 0.3554013000E+03 0.3109479114E-01 +3 0.1149534000E+03 0.1359517050E+00 +4 0.4322043000E+02 0.3485136127E+00 +5 0.1759710000E+02 0.4625498169E+00 +6 0.7257765000E+01 0.2035186074E+00 +P 6 +1 0.5935261000E+02 -0.7421451709E-02 +2 0.2002181000E+02 -0.2953409884E-01 +3 0.8614561000E+01 0.6731851736E-01 +4 0.3660531000E+01 0.4016659842E+00 +5 0.1528111000E+01 0.4926622807E+00 +6 0.6040570000E+00 0.1756892931E+00 +P 3 +1 0.2379276000E+01 -0.1887663036E+00 +2 0.8858390000E+00 0.1015199019E+00 +3 0.1285290000E+00 0.9790906185E+00 P 1 - 1 0.0451950 1.0000000 +1 0.4519500000E-01 0.1000000000E+01 D 3 - 1 28.1914700 9.098881E-02 - 2 7.5235840 3.958208E-01 - 3 2.2712280 6.947154E-01 +1 0.2819147000E+02 0.9098880504E-01 +2 0.7523584000E+01 0.3958207784E+00 +3 0.2271228000E+01 0.6947153621E+00 D 1 - 1 0.6116030 1.0000000 +1 0.6116030000E+00 1.0000000 F 1 - 1 0.8000000 1.0000000 +1 0.8000000000E+00 1.0000000 COPPER S 6 - 1 76794.3800000 1.748161E-03 - 2 11530.7000000 1.339602E-02 - 3 2626.5750000 6.610885E-02 - 4 740.4903000 2.298265E-01 - 5 237.3528000 4.787675E-01 - 6 81.1581800 3.530739E-01 +1 0.7679438000E+05 0.1748161083E-02 +2 0.1153070000E+05 0.1339602064E-01 +3 0.2626575000E+04 0.6610885315E-01 +4 0.7404903000E+03 0.2298265110E+00 +5 0.2373528000E+03 0.4787675228E+00 +6 0.8115818000E+02 0.3530739168E+00 S 6 - 1 1610.8140000 0.0023641 - 2 383.6367000 0.0315363 - 3 124.1733000 0.1269452 - 4 46.7467800 -0.0226284 - 5 19.0656900 -0.6192080 - 6 7.8715670 -0.4585393 -P 6 - 1 1610.8140000 0.0039633 - 2 383.6367000 0.0311022 - 3 124.1733000 0.1361350 - 4 46.7467800 0.3492914 - 5 19.0656900 0.4624780 - 6 7.8715670 0.2020102 +1 0.1610814000E+04 0.2364054998E-02 +2 0.3836367000E+03 0.3153634997E-01 +3 0.1241733000E+03 0.1269451999E+00 +4 0.4674678000E+02 -0.2262839998E-01 +5 0.1906569000E+02 -0.6192079994E+00 +6 0.7871567000E+01 -0.4585392996E+00 S 6 - 1 64.4573200 -0.0043311 - 2 21.8521200 0.0741231 - 3 9.4053430 0.2542108 - 4 3.9991680 -0.2874843 - 5 1.6702970 -0.7291436 - 6 0.6596270 -0.2113951 -P 6 - 1 64.4573200 -0.0075237 - 2 21.8521200 -0.0297569 - 3 9.4053430 0.0684965 - 4 3.9991680 0.4027141 - 5 1.6702970 0.4908490 - 6 0.6596270 0.1759268 +1 0.6445732000E+02 -0.4331075387E-02 +2 0.2185212000E+02 0.7412307662E-01 +3 0.9405343000E+01 0.2542108227E+00 +4 0.3999168000E+01 -0.2874843257E+00 +5 0.1670297000E+01 -0.7291436651E+00 +6 0.6596270000E+00 -0.2113951189E+00 S 3 - 1 2.6000880 0.0502758 - 2 0.9630940 0.2650040 - 3 0.1361610 -1.1201550 -P 3 - 1 2.6000880 -0.1702911 - 2 0.9630940 0.0931013 - 3 0.1361610 0.9814336 +1 0.2600088000E+01 0.5027577003E-01 +2 0.9630940000E+00 0.2650040002E+00 +3 0.1361610000E+00 -0.1120155001E+01 S 1 - 1 0.0473320 1.0000000 +1 0.4733200000E-01 0.1000000000E+01 +P 6 +1 0.1610814000E+04 0.3963306847E-02 +2 0.3836367000E+03 0.3110222880E-01 +3 0.1241733000E+03 0.1361349948E+00 +4 0.4674678000E+02 0.3492913866E+00 +5 0.1906569000E+02 0.4624779822E+00 +6 0.7871567000E+01 0.2020101922E+00 +P 6 +1 0.6445732000E+02 -0.7523724515E-02 +2 0.2185212000E+02 -0.2975686808E-01 +3 0.9405343000E+01 0.6849653559E-01 +4 0.3999168000E+01 0.4027140741E+00 +5 0.1670297000E+01 0.4908489684E+00 +6 0.6596270000E+00 0.1759267887E+00 +P 3 +1 0.2600088000E+01 -0.1702910950E+00 +2 0.9630940000E+00 0.9310132728E-01 +3 0.1361610000E+00 0.9814335714E+00 P 1 - 1 0.0473320 1.0000000 +1 0.4733200000E-01 0.1000000000E+01 D 3 - 1 30.8534100 9.199905E-02 - 2 8.2649850 3.985021E-01 - 3 2.4953320 6.917897E-01 +1 0.3085341000E+02 0.9199905385E-01 +2 0.8264985000E+01 0.3985021167E+00 +3 0.2495332000E+01 0.6917897289E+00 D 1 - 1 0.6676580 1.0000000 +1 0.6676580000E+00 1.0000000 F 1 - 1 0.8000000 1.0000000 +1 0.8000000000E+00 1.0000000 ZINC S 6 - 1 82400.9400000 1.743329E-03 - 2 12372.5500000 1.335966E-02 - 3 2818.3510000 6.594365E-02 - 4 794.5717000 2.294151E-01 - 5 254.7232000 4.785453E-01 - 6 87.1388000 3.537753E-01 +1 0.8240094000E+05 0.1743328988E-02 +2 0.1237255000E+05 0.1335965991E-01 +3 0.2818351000E+04 0.6594364956E-01 +4 0.7945717000E+03 0.2294150985E+00 +5 0.2547232000E+03 0.4785452968E+00 +6 0.8713880000E+02 0.3537752977E+00 S 6 - 1 1732.5690000 0.0023615 - 2 412.7149000 0.0315018 - 3 133.6780000 0.1272774 - 4 50.3858500 -0.0214593 - 5 20.5835800 -0.6197652 - 6 8.5059400 -0.4590180 -P 6 - 1 1732.5690000 0.0039631 - 2 412.7149000 0.0311341 - 3 133.6780000 0.1363931 - 4 50.3858500 0.3501266 - 5 20.5835800 0.4623179 - 6 8.5059400 0.2004995 +1 0.1732569000E+04 0.2361459089E-02 +2 0.4127149000E+03 0.3150177119E-01 +3 0.1336780000E+03 0.1272774048E+00 +4 0.5038585000E+02 -0.2145928081E-01 +5 0.2058358000E+02 -0.6197652235E+00 +6 0.8505940000E+01 -0.4590180174E+00 S 6 - 1 69.3649200 -0.0044401 - 2 23.6208200 0.0750525 - 3 10.1847100 0.2533111 - 4 4.3340820 -0.2881897 - 5 1.8109180 -0.7267052 - 6 0.7148410 -0.2133439 -P 6 - 1 69.3649200 -0.0076893 - 2 23.6208200 -0.0299798 - 3 10.1847100 0.0708241 - 4 4.3340820 0.4046141 - 5 1.8109180 0.4882325 - 6 0.7148410 0.1751970 +1 0.6936492000E+02 -0.4440098182E-02 +2 0.2362082000E+02 0.7505253308E-01 +3 0.1018471000E+02 0.2533111104E+00 +4 0.4334082000E+01 -0.2881897118E+00 +5 0.1810918000E+01 -0.7267052298E+00 +6 0.7148410000E+00 -0.2133439088E+00 S 3 - 1 2.8238420 0.0489854 - 2 1.0395430 0.2592793 - 3 0.1432640 -1.1157110 -P 3 - 1 2.8238420 -0.1586763 - 2 1.0395430 0.0837933 - 3 0.1432640 0.9840547 +1 0.2823842000E+01 0.4898545031E-01 +2 0.1039543000E+01 0.2592794075E+00 +3 0.1432640000E+00 -0.1115711463E+01 S 1 - 1 0.0492960 1.0000000 +1 0.4929600000E-01 0.1000000000E+01 +P 6 +1 0.1732569000E+04 0.3963125053E-02 +2 0.4127149000E+03 0.3113411042E-01 +3 0.1336780000E+03 0.1363931018E+00 +4 0.5038585000E+02 0.3501266047E+00 +5 0.2058358000E+02 0.4623179062E+00 +6 0.8505940000E+01 0.2004995027E+00 +P 6 +1 0.6936492000E+02 -0.7689261805E-02 +2 0.2362082000E+02 -0.2997981924E-01 +3 0.1018471000E+02 0.7082410821E-01 +4 0.4334082000E+01 0.4046140897E+00 +5 0.1810918000E+01 0.4882324876E+00 +6 0.7148410000E+00 0.1751969956E+00 +P 3 +1 0.2823842000E+01 -0.1586762981E+00 +2 0.1039543000E+01 0.8379326898E-01 +3 0.1432640000E+00 0.9840546881E+00 P 1 - 1 0.0492960 1.0000000 +1 0.4929600000E-01 0.1000000000E+01 D 3 - 1 33.7076400 9.262648E-02 - 2 9.0611060 4.002980E-01 - 3 2.7383830 6.896608E-01 +1 0.3370764000E+02 0.9262647815E-01 +2 0.9061106000E+01 0.4002979920E+00 +3 0.2738383000E+01 0.6896607863E+00 D 1 - 1 0.7302940 1.0000000 +1 0.7302940000E+00 1.0000000 F 1 - 1 0.8000000 1.0000000 +1 0.8000000000E+00 1.0000000 +GALLIUM +S 6 +1 0.8828461000E+05 0.1736921000E-02 +2 0.1325606000E+05 0.1331136000E-01 +3 0.3019649000E+04 0.6571709000E-01 +4 0.8514222000E+03 0.2287932000E+00 +5 0.2729997000E+03 0.4781507000E+00 +6 0.9342593000E+02 0.3549154000E+00 +S 6 +1 0.1877680000E+04 0.2316733000E-02 +2 0.4474374000E+03 0.3090570000E-01 +3 0.1451401000E+03 0.1264173000E+00 +4 0.5484977000E+02 -0.1429714000E-01 +5 0.2244351000E+02 -0.6132855000E+00 +6 0.9286622000E+01 -0.4703598000E+00 +S 6 +1 0.8005681000E+02 -0.5056378000E-02 +2 0.2757856000E+02 0.6117037000E-01 +3 0.1171717000E+02 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0.5675608000E-01 +3 0.1513135000E+02 0.2651243000E+00 +4 0.6646923000E+01 -0.1670582000E+00 +5 0.2972805000E+01 -0.7188737000E+00 +6 0.1316707000E+01 -0.3221907000E+00 +S 3 +1 0.1846991000E+01 0.2823156000E+00 +2 0.6471590000E+00 -0.2129616000E+00 +3 0.2579870000E+00 -0.9545384000E+00 +S 1 +1 0.9410700000E-01 0.1000000000E+01 +P 6 +1 0.2313540000E+04 0.3818409000E-02 +2 0.5516849000E+03 0.3015145000E-01 +3 0.1794401000E+03 0.1325614000E+00 +4 0.6813044000E+02 0.3443419000E+00 +5 0.2803062000E+02 0.4639237000E+00 +6 0.1166572000E+02 0.2068198000E+00 +P 6 +1 0.1015754000E+03 -0.6942389000E-02 +2 0.3561545000E+02 -0.3014441000E-01 +3 0.1513135000E+02 0.4776411000E-01 +4 0.6646923000E+01 0.3663827000E+00 +5 0.2972805000E+01 0.4940086000E+00 +6 0.1316707000E+01 0.2100109000E+00 +P 3 +1 0.1846991000E+01 -0.2653920000E-01 +2 0.6471590000E+00 0.3357291000E+00 +3 0.2579870000E+00 0.7301815000E+00 +P 1 +1 0.9410700000E-01 0.1000000000E+01 +D 3 +1 0.5618544000E+02 0.7904963000E-01 +2 0.1554808000E+02 0.3746449000E+00 +3 0.4989394000E+01 0.7071645000E+00 +D 1 +1 0.1523844000E+01 1.0000000 +D 1 +1 0.3810000000E+00 1.0000000 + +BROMINE +S 6 +1 0.1137182000E+06 0.1717696000E-02 +2 0.1707444000E+05 0.1316744000E-01 +3 0.3889576000E+04 0.6504553000E-01 +4 0.1097096000E+04 0.2269505000E+00 +5 0.3520624000E+03 0.4768357000E+00 +6 0.1207002000E+03 0.3583677000E+00 +S 6 +1 0.2471138000E+04 0.2243687000E-02 +2 0.5893838000E+03 0.2994853000E-01 +3 0.1918738000E+03 0.1256009000E+00 +4 0.7295339000E+02 -0.9832786000E-03 +5 0.3005839000E+02 -0.6013141000E+00 +6 0.1252927000E+02 -0.4913983000E+00 +S 6 +1 0.1096411000E+03 -0.5975683000E-02 +2 0.3858948000E+02 0.5542122000E-01 +3 0.1637818000E+02 0.2681200000E+00 +4 0.7221836000E+01 -0.1543606000E+00 +5 0.3263697000E+01 -0.7206306000E+00 +6 0.1465499000E+01 -0.3316437000E+00 +S 3 +1 0.2103651000E+01 0.3029029000E+00 +2 0.7547050000E+00 -0.2152659000E+00 +3 0.3005140000E+00 -0.9633941000E+00 +S 1 +1 0.1090710000E+00 0.1000000000E+01 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0.4764961000E+00 +6 0.1280897000E+03 0.3591952000E+00 +S 6 +1 0.2634681000E+04 0.2225111000E-02 +2 0.6284533000E+03 0.2971122000E-01 +3 0.2047081000E+03 0.1253926000E+00 +4 0.7790827000E+02 0.1947058000E-02 +5 0.3213816000E+02 -0.5987388000E+00 +6 0.1341845000E+02 -0.4958972000E+00 +S 6 +1 0.1175107000E+03 -0.6157662000E-02 +2 0.4152553000E+02 0.5464841000E-01 +3 0.1765290000E+02 0.2706994000E+00 +4 0.7818313000E+01 -0.1426136000E+00 +5 0.3571775000E+01 -0.7216781000E+00 +6 0.1623750000E+01 -0.3412008000E+00 +S 3 +1 0.2374560000E+01 0.3251184000E+00 +2 0.8691930000E+00 -0.2141533000E+00 +3 0.3474730000E+00 -0.9755083000E+00 +S 1 +1 0.1264790000E+00 0.1000000000E+01 +P 6 +1 0.2634681000E+04 0.3761911000E-02 +2 0.6284533000E+03 0.2977531000E-01 +3 0.2047081000E+03 0.1311878000E+00 +4 0.7790827000E+02 0.3425019000E+00 +5 0.3213816000E+02 0.4644938000E+00 +6 0.1341845000E+02 0.2087284000E+00 +P 6 +1 0.1175107000E+03 -0.6922855000E-02 +2 0.4152553000E+02 -0.3069239000E-01 +3 0.1765290000E+02 0.4480260000E-01 +4 0.7818313000E+01 0.3636775000E+00 +5 0.3571775000E+01 0.4952412000E+00 +6 0.1623750000E+01 0.2086340000E+00 +P 3 +1 0.2374560000E+01 -0.3009554000E-01 +2 0.8691930000E+00 0.3598893000E+00 +3 0.3474730000E+00 0.7103098000E+00 +P 1 +1 0.1264790000E+00 0.1000000000E+01 +D 3 +1 0.6853888000E+02 0.7530705000E-01 +2 0.1914333000E+02 0.3673551000E+00 +3 0.6251213000E+01 0.7120146000E+00 +D 1 +1 0.1979236000E+01 1.0000000 +D 1 +1 0.4948000000E+00 1.0000000 +$END \ No newline at end of file diff --git a/data/basis/6-31g_star-Blaudeau b/data/basis/6-31g_star-Blaudeau deleted file mode 100644 index b9484ed2..00000000 --- a/data/basis/6-31g_star-Blaudeau +++ /dev/null @@ -1,79 +0,0 @@ -POTASSIUM -S 6 - 1 31478.7000000 0.00398387 - 2 4726.8900000 0.03050180 - 3 1075.4300000 0.15073800 - 4 303.3980000 0.51912900 - 5 98.3271000 1.03670000 - 6 33.6362000 0.76399000 -S 3 - 1 65.6392000 -0.2824260 - 2 7.3162600 1.6914900 - 3 2.8902600 1.2965300 -S 3 - 1 4.5459700 -0.00763436 - 2 0.7040410 0.0256357 - 3 0.2826690 0.0166069 -S 1 - 1 0.0290582 1.0000000 -S 1 - 1 0.0121116 1.0000000 -P 5 - 1 361.2250000 0.0209065 - 2 84.6702000 0.1504360 - 3 26.4691000 0.5544010 - 4 9.2658100 1.0409000 - 5 3.3423400 0.6782530 -P 3 - 1 1.6354600 0.2409020 - 2 0.8319680 0.2994240 - 3 0.4368420 0.4460790 -P 1 - 1 0.1798370 1.0000000 -D 3 - 1 10.0700000 0.0480790 - 2 2.5580000 0.2162930 - 3 0.7968000 0.4236910 -D 1 - 1 0.2350000 1.0000000 - -CALCIUM -S 6 - 1 35138.7000000 0.00394825 - 2 5276.4100000 0.0302342 - 3 1200.4700000 0.1495200 - 4 338.7180000 0.5159730 - 5 109.8540000 1.0339500 - 6 37.6089000 0.7693790 -S 3 - 1 73.1080000 -0.2826850 - 2 8.2407700 1.6796100 - 3 3.2959800 1.2803800 -S 3 - 1 5.2341800 -0.00768686 - 2 0.8418720 0.02538240 - 3 0.3651030 0.01651220 -S 1 - 1 0.0512224 1.0000000 -S 1 - 1 0.0198250 1.0000000 -P 5 - 1 413.1130000 0.0203270 - 2 96.9358000 0.1473030 - 3 30.3722000 0.5488720 - 4 10.6848000 1.0440700 - 5 3.8821300 0.6865350 -P 3 - 1 1.9099100 0.2686680 - 2 0.9793250 0.2901870 - 3 0.5497690 0.4429810 -P 1 - 1 0.2312330 1.0000000 -D 3 - 1 10.9700000 0.0600080 - 2 2.7680000 0.2610100 - 3 0.8281000 0.5086920 -D 1 - 1 0.2160000 1.0000000 - - diff --git a/data/basis/6-31g_star_star b/data/basis/6-31g_star_star index d3e3d78a..c0d570d6 100644 --- a/data/basis/6-31g_star_star +++ b/data/basis/6-31g_star_star @@ -1,1173 +1,1540 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-31G** +! Description: 6-31G + polarization on all atoms +! Role: orbital +! Version: 1 (Data from Gaussian 09/GAMESS) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN S 3 - 1 18.7311370 0.03349460 - 2 2.8253937 0.23472695 - 3 0.6401217 0.81375733 +1 0.1873113696E+02 0.3349460434E-01 +2 0.2825394365E+01 0.2347269535E+00 +3 0.6401216923E+00 0.8137573261E+00 S 1 - 1 0.1612778 1.0000000 +1 0.1612777588E+00 1.0000000 P 1 - 1 1.1000000 1.0000000 +1 0.1100000000E+01 1.0000000 HELIUM S 3 - 1 38.4216340 0.0237660 - 2 5.7780300 0.1546790 - 3 1.2417740 0.4696300 +1 0.3842163400E+02 0.4013973935E-01 +2 0.5778030000E+01 0.2612460970E+00 +3 0.1241774000E+01 0.7931846246E+00 S 1 - 1 0.2979640 1.0000000 +1 0.2979640000E+00 1.0000000 P 1 - 1 1.1000000 1.0000000 +1 0.1100000000E+01 1.0000000 LITHIUM S 6 - 1 642.4189200 0.0021426 - 2 96.7985150 0.0162089 - 3 22.0911210 0.0773156 - 4 6.2010703 0.2457860 - 5 1.9351177 0.4701890 - 6 0.6367358 0.3454708 +1 0.6424189150E+03 0.2142607810E-02 +2 0.9679851530E+02 0.1620887150E-01 +3 0.2209112120E+02 0.7731557250E-01 +4 0.6201070250E+01 0.2457860520E+00 +5 0.1935117680E+01 0.4701890040E+00 +6 0.6367357890E+00 0.3454708450E+00 S 3 - 1 2.3249184 -0.0350917 - 2 0.6324306 -0.1912328 - 3 0.0790534 1.0839878 -P 3 - 1 2.3249184 0.0089415 - 2 0.6324306 0.1410095 - 3 0.0790534 0.9453637 +1 0.2324918408E+01 -0.3509174574E-01 +2 0.6324303556E+00 -0.1912328431E+00 +3 0.7905343475E-01 0.1083987795E+01 S 1 - 1 0.0359620 1.0000000 +1 0.3596197175E-01 0.1000000000E+01 +P 3 +1 0.2324918408E+01 0.8941508043E-02 +2 0.6324303556E+00 0.1410094640E+00 +3 0.7905343475E-01 0.9453636953E+00 P 1 - 1 0.0359620 1.0000000 +1 0.3596197175E-01 0.1000000000E+01 D 1 - 1 0.2000000 1.0000000 +1 0.2000000000E+00 1.0000000 BERYLLIUM S 6 - 1 1264.5857000 0.0019448 - 2 189.9368100 0.0148351 - 3 43.1590890 0.0720906 - 4 12.0986630 0.2371542 - 5 3.8063232 0.4691987 - 6 1.2728903 0.3565202 +1 0.1264585690E+04 0.1944757590E-02 +2 0.1899368060E+03 0.1483505200E-01 +3 0.4315908900E+02 0.7209054629E-01 +4 0.1209866270E+02 0.2371541500E+00 +5 0.3806323220E+01 0.4691986519E+00 +6 0.1272890300E+01 0.3565202279E+00 S 3 - 1 3.1964631 -0.1126487 - 2 0.7478133 -0.2295064 - 3 0.2199663 1.1869167 -P 3 - 1 3.1964631 0.0559802 - 2 0.7478133 0.2615506 - 3 0.2199663 0.7939723 +1 0.3196463098E+01 -0.1126487285E+00 +2 0.7478133038E+00 -0.2295064079E+00 +3 0.2199663302E+00 0.1186916764E+01 S 1 - 1 0.0823099 1.0000000 +1 0.8230990070E-01 0.1000000000E+01 +P 3 +1 0.3196463098E+01 0.5598019980E-01 +2 0.7478133038E+00 0.2615506110E+00 +3 0.2199663302E+00 0.7939723389E+00 P 1 - 1 0.0823099 1.0000000 +1 0.8230990070E-01 0.1000000000E+01 D 1 - 1 0.4000000 1.0000000 +1 0.4000000000E+00 1.0000000 BORON S 6 - 1 2068.8823000 0.0018663 - 2 310.6495700 0.0142515 - 3 70.6830330 0.0695516 - 4 19.8610800 0.2325729 - 5 6.2993048 0.4670787 - 6 2.1270270 0.3634314 +1 0.2068882250E+04 0.1866274590E-02 +2 0.3106495700E+03 0.1425148170E-01 +3 0.7068303300E+02 0.6955161850E-01 +4 0.1986108030E+02 0.2325729330E+00 +5 0.6299304840E+01 0.4670787120E+00 +6 0.2127026970E+01 0.3634314400E+00 S 3 - 1 4.7279710 -0.1303938 - 2 1.1903377 -0.1307889 - 3 0.3594117 1.1309444 -P 3 - 1 4.7279710 0.0745976 - 2 1.1903377 0.3078467 - 3 0.3594117 0.7434568 +1 0.4727971071E+01 -0.1303937974E+00 +2 0.1190337736E+01 -0.1307889514E+00 +3 0.3594116829E+00 0.1130944484E+01 S 1 - 1 0.1267512 1.0000000 +1 0.1267512469E+00 0.1000000000E+01 +P 3 +1 0.4727971071E+01 0.7459757992E-01 +2 0.1190337736E+01 0.3078466771E+00 +3 0.3594116829E+00 0.7434568342E+00 P 1 - 1 0.1267512 1.0000000 +1 0.1267512469E+00 0.1000000000E+01 D 1 - 1 0.6000000 1.0000000 +1 0.6000000000E+00 1.0000000 CARBON S 6 - 1 3047.5249000 0.0018347 - 2 457.3695100 0.0140373 - 3 103.9486900 0.0688426 - 4 29.2101550 0.2321844 - 5 9.2866630 0.4679413 - 6 3.1639270 0.3623120 +1 0.3047524880E+04 0.1834737132E-02 +2 0.4573695180E+03 0.1403732281E-01 +3 0.1039486850E+03 0.6884262226E-01 +4 0.2921015530E+02 0.2321844432E+00 +5 0.9286662960E+01 0.4679413484E+00 +6 0.3163926960E+01 0.3623119853E+00 S 3 - 1 7.8682724 -0.1193324 - 2 1.8812885 -0.1608542 - 3 0.5442493 1.1434564 -P 3 - 1 7.8682724 0.0689991 - 2 1.8812885 0.3164240 - 3 0.5442493 0.7443083 +1 0.7868272350E+01 -0.1193324198E+00 +2 0.1881288540E+01 -0.1608541517E+00 +3 0.5442492580E+00 0.1143456438E+01 S 1 - 1 0.1687144 1.0000000 +1 0.1687144782E+00 0.1000000000E+01 +P 3 +1 0.7868272350E+01 0.6899906659E-01 +2 0.1881288540E+01 0.3164239610E+00 +3 0.5442492580E+00 0.7443082909E+00 P 1 - 1 0.1687144 1.0000000 +1 0.1687144782E+00 0.1000000000E+01 D 1 - 1 0.8000000 1.0000000 +1 0.8000000000E+00 1.0000000 NITROGEN S 6 - 1 4173.5110000 0.0018348 - 2 627.4579000 0.0139950 - 3 142.9021000 0.0685870 - 4 40.2343300 0.2322410 - 5 12.8202100 0.4690700 - 6 4.3904370 0.3604550 +1 0.4173511460E+04 0.1834772160E-02 +2 0.6274579110E+03 0.1399462700E-01 +3 0.1429020930E+03 0.6858655181E-01 +4 0.4023432930E+02 0.2322408730E+00 +5 0.1282021290E+02 0.4690699481E+00 +6 0.4390437010E+01 0.3604551991E+00 S 3 - 1 11.6263580 -0.1149610 - 2 2.7162800 -0.1691180 - 3 0.7722180 1.1458520 -P 3 - 1 11.6263580 0.0675800 - 2 2.7162800 0.3239070 - 3 0.7722180 0.7408950 +1 0.1162636186E+02 -0.1149611817E+00 +2 0.2716279807E+01 -0.1691174786E+00 +3 0.7722183966E+00 0.1145851947E+01 S 1 - 1 0.2120313 1.0000000 +1 0.2120314975E+00 0.1000000000E+01 +P 3 +1 0.1162636186E+02 0.6757974388E-01 +2 0.2716279807E+01 0.3239072959E+00 +3 0.7722183966E+00 0.7408951398E+00 P 1 - 1 0.2120313 1.0000000 +1 0.2120314975E+00 0.1000000000E+01 D 1 - 1 0.8000000 1.0000000 +1 0.8000000000E+00 1.0000000 OXYGEN S 6 - 1 5484.6717000 0.0018311 - 2 825.2349500 0.0139501 - 3 188.0469600 0.0684451 - 4 52.9645000 0.2327143 - 5 16.8975700 0.4701930 - 6 5.7996353 0.3585209 +1 0.5484671660E+04 0.1831074430E-02 +2 0.8252349460E+03 0.1395017220E-01 +3 0.1880469580E+03 0.6844507810E-01 +4 0.5296450000E+02 0.2327143360E+00 +5 0.1689757040E+02 0.4701928980E+00 +6 0.5799635340E+01 0.3585208530E+00 S 3 - 1 15.5396160 -0.1107775 - 2 3.5999336 -0.1480263 - 3 1.0137618 1.1307670 -P 3 - 1 15.5396160 0.0708743 - 2 3.5999336 0.3397528 - 3 1.0137618 0.7271586 +1 0.1553961625E+02 -0.1107775495E+00 +2 0.3599933586E+01 -0.1480262627E+00 +3 0.1013761750E+01 0.1130767015E+01 S 1 - 1 0.2700058 1.0000000 +1 0.2700058226E+00 0.1000000000E+01 +P 3 +1 0.1553961625E+02 0.7087426823E-01 +2 0.3599933586E+01 0.3397528391E+00 +3 0.1013761750E+01 0.7271585773E+00 P 1 - 1 0.2700058 1.0000000 +1 0.2700058226E+00 0.1000000000E+01 D 1 - 1 0.8000000 1.0000000 +1 0.8000000000E+00 1.0000000 FLUORINE S 6 - 1 7001.7130900 0.0018196169 - 2 1051.3660900 0.0139160796 - 3 239.2856900 0.0684053245 - 4 67.3974453 0.233185760 - 5 21.5199573 0.471267439 - 6 7.40310130 0.356618546 +1 0.7001713090E+04 0.1819616901E-02 +2 0.1051366090E+04 0.1391607961E-01 +3 0.2392856900E+03 0.6840532453E-01 +4 0.6739744530E+02 0.2331857601E+00 +5 0.2151995730E+02 0.4712674392E+00 +6 0.7403101300E+01 0.3566185462E+00 S 3 - 1 20.8479528 -0.1085070 - 2 4.8083083 -0.1464517 - 3 1.3440699 1.1286886 -P 3 - 1 20.8479528 0.0716287 - 2 4.8083083 0.3459121 - 3 1.3440699 0.7224700 +1 0.2084795280E+02 -0.1085069751E+00 +2 0.4808308340E+01 -0.1464516581E+00 +3 0.1344069860E+01 0.1128688581E+01 S 1 - 1 0.3581514 1.0000000 +1 0.3581513930E+00 0.1000000000E+01 +P 3 +1 0.2084795280E+02 0.7162872424E-01 +2 0.4808308340E+01 0.3459121027E+00 +3 0.1344069860E+01 0.7224699564E+00 P 1 - 1 0.3581514 1.0000000 +1 0.3581513930E+00 0.1000000000E+01 D 1 - 1 0.8000000 1.0000000 +1 0.8000000000E+00 1.0000000 NEON S 6 - 1 8425.8515300 0.0018843481 - 2 1268.5194000 0.0143368994 - 3 289.6214140 0.0701096233 - 4 81.8590040 0.2373732660 - 5 26.2515079 0.4730071260 - 6 9.09472051 0.3484012410 +1 0.8425851530E+04 0.1884348050E-02 +2 0.1268519400E+04 0.1433689940E-01 +3 0.2896214140E+03 0.7010962331E-01 +4 0.8185900400E+02 0.2373732660E+00 +5 0.2625150790E+02 0.4730071261E+00 +6 0.9094720510E+01 0.3484012410E+00 S 3 - 1 26.5321310 -0.1071183 - 2 6.1017550 -0.1461638 - 3 1.6962715 1.1277735 -P 3 - 1 26.5321310 0.0719096 - 2 6.1017550 0.3495134 - 3 1.6962715 0.7199405 +1 0.2653213100E+02 -0.1071182872E+00 +2 0.6101755010E+01 -0.1461638213E+00 +3 0.1696271530E+01 0.1127773503E+01 S 1 - 1 0.4458187 1.0000000 +1 0.4458187000E+00 0.1000000000E+01 +P 3 +1 0.2653213100E+02 0.7190958851E-01 +2 0.6101755010E+01 0.3495133720E+00 +3 0.1696271530E+01 0.7199405121E+00 P 1 - 1 0.4458187 1.0000000 +1 0.4458187000E+00 0.1000000000E+01 D 1 - 1 0.8000000 1.0000000 +1 0.8000000000E+00 1.0000000 SODIUM S 6 - 1 9993.2000000 0.0019377 - 2 1499.8900000 0.0148070 - 3 341.9510000 0.0727060 - 4 94.6797000 0.2526290 - 5 29.7345000 0.4932420 - 6 10.0063000 0.3131690 +1 0.9993200000E+04 0.1937659277E-02 +2 0.1499890000E+04 0.1480699448E-01 +3 0.3419510000E+03 0.7270547288E-01 +4 0.9467960000E+02 0.2526289058E+00 +5 0.2973450000E+02 0.4932418160E+00 +6 0.1000630000E+02 0.3131688832E+00 S 6 - 1 150.9630000 -0.0035421 - 2 35.5878000 -0.0439590 - 3 11.1683000 -0.1097521 - 4 3.9020100 0.1873980 - 5 1.3817700 0.6466990 - 6 0.4663820 0.3060580 -P 6 - 1 150.9630000 0.0050017 - 2 35.5878000 0.0355110 - 3 11.1683000 0.1428250 - 4 3.9020100 0.3386200 - 5 1.3817700 0.4515790 - 6 0.4663820 0.2732710 +1 0.1509630000E+03 -0.3542083504E-02 +2 0.3558780000E+02 -0.4395884348E-01 +3 0.1116830000E+02 -0.1097521086E+00 +4 0.3902010000E+01 0.1873981854E+00 +5 0.1381770000E+01 0.6466996397E+00 +6 0.4663820000E+00 0.3060583027E+00 S 3 - 1 0.4979660 -0.2485030 - 2 0.0843530 -0.1317040 - 3 0.0666350 1.2335200 -P 3 - 1 0.4979660 -0.0230230 - 2 0.0843530 0.9503590 - 3 0.0666350 0.0598580 +1 0.4979660000E+00 -0.2485031593E+00 +2 0.8435290000E-01 -0.1317040844E+00 +3 0.6663500000E-01 0.1233520791E+01 S 1 - 1 0.0259544 1.0000000 +1 0.2595440000E-01 0.1000000000E+01 +P 6 +1 0.1509630000E+03 0.5001659710E-02 +2 0.3558780000E+02 0.3551089794E-01 +3 0.1116830000E+02 0.1428249917E+00 +4 0.3902010000E+01 0.3386199803E+00 +5 0.1381770000E+01 0.4515789738E+00 +6 0.4663820000E+00 0.2732709841E+00 +P 3 +1 0.4979660000E+00 -0.2302250043E-01 +2 0.8435290000E-01 0.9503590176E+00 +3 0.6663500000E-01 0.5985790111E-01 P 1 - 1 0.0259544 1.0000000 +1 0.2595440000E-01 0.1000000000E+01 D 1 - 1 0.1750000 1.0000000 +1 0.1750000000E+00 1.0000000 MAGNESIUM S 6 - 1 11722.8000000 0.0019778 - 2 1759.9300000 0.0151140 - 3 400.8460000 0.0739110 - 4 112.8070000 0.2491910 - 5 35.9997000 0.4879280 - 6 12.1828000 0.3196620 +1 0.1172280000E+05 0.1977829317E-02 +2 0.1759930000E+04 0.1511399478E-01 +3 0.4008460000E+03 0.7391077448E-01 +4 0.1128070000E+03 0.2491909140E+00 +5 0.3599970000E+02 0.4879278316E+00 +6 0.1218280000E+02 0.3196618896E+00 S 6 - 1 189.1800000 -0.0032372 - 2 45.2119000 -0.0410080 - 3 14.3563000 -0.1126000 - 4 5.1388600 0.1486330 - 5 1.9065200 0.6164970 - 6 0.7058870 0.3648290 -P 6 - 1 189.1800000 0.0049281 - 2 45.2119000 0.0349890 - 3 14.3563000 0.1407250 - 4 5.1388600 0.3336420 - 5 1.9065200 0.4449400 - 6 0.7058870 0.2692540 +1 0.1891800000E+03 -0.3237170471E-02 +2 0.4521190000E+02 -0.4100790597E-01 +3 0.1435630000E+02 -0.1126000164E+00 +4 0.5138860000E+01 0.1486330216E+00 +5 0.1906520000E+01 0.6164970898E+00 +6 0.7058870000E+00 0.3648290531E+00 S 3 - 1 0.9293400 -0.2122900 - 2 0.2690350 -0.1079850 - 3 0.1173790 1.1758400 -P 3 - 1 0.9293400 -0.0224190 - 2 0.2690350 0.1922700 - 3 0.1173790 0.8461810 +1 0.9293400000E+00 -0.2122908985E+00 +2 0.2690350000E+00 -0.1079854570E+00 +3 0.1173790000E+00 0.1175844977E+01 S 1 - 1 0.0421061 1.0000000 +1 0.4210610000E-01 0.1000000000E+01 +P 6 +1 0.1891800000E+03 0.4928129921E-02 +2 0.4521190000E+02 0.3498879944E-01 +3 0.1435630000E+02 0.1407249977E+00 +4 0.5138860000E+01 0.3336419947E+00 +5 0.1906520000E+01 0.4449399929E+00 +6 0.7058870000E+00 0.2692539957E+00 +P 3 +1 0.9293400000E+00 -0.2241918123E-01 +2 0.2690350000E+00 0.1922708390E+00 +3 0.1173790000E+00 0.8461802916E+00 P 1 - 1 0.0421061 1.0000000 +1 0.4210610000E-01 0.1000000000E+01 D 1 - 1 0.1750000 1.0000000 +1 0.1750000000E+00 1.0000000 ALUMINUM S 6 - 1 13983.1000000 0.00194267 - 2 2098.7500000 0.0148599 - 3 477.7050000 0.0728494 - 4 134.3600000 0.2468300 - 5 42.8709000 0.4872580 - 6 14.5189000 0.3234960 +1 0.1398310000E+05 0.1942669947E-02 +2 0.2098750000E+04 0.1485989959E-01 +3 0.4777050000E+03 0.7284939800E-01 +4 0.1343600000E+03 0.2468299932E+00 +5 0.4287090000E+02 0.4872579866E+00 +6 0.1451890000E+02 0.3234959911E+00 S 6 - 1 239.6680000 -0.0029262 - 2 57.4419000 -0.0374080 - 3 18.2859000 -0.1144870 - 4 6.5991400 0.1156350 - 5 2.4904900 0.6125950 - 6 0.9445400 0.3937990 -P 6 - 1 239.6680000 0.0046029 - 2 57.4419000 0.0331990 - 3 18.2859000 0.1362820 - 4 6.5991400 0.3304760 - 5 2.4904900 0.4491460 - 6 0.9445400 0.2657040 +1 0.2396680000E+03 -0.2926190028E-02 +2 0.5744190000E+02 -0.3740830036E-01 +3 0.1828590000E+02 -0.1144870011E+00 +4 0.6599140000E+01 0.1156350011E+00 +5 0.2490490000E+01 0.6125950058E+00 +6 0.9445450000E+00 0.3937990037E+00 S 3 - 1 1.2779000 -0.2276060 - 2 0.3975900 0.0014458 - 3 0.1600950 1.0927900 -P 3 - 1 1.2779000 -0.0175130 - 2 0.3975900 0.2445330 - 3 0.1600950 0.8049340 +1 0.1277900000E+01 -0.2276069245E+00 +2 0.3975900000E+00 0.1445835873E-02 +3 0.1600950000E+00 0.1092794439E+01 S 1 - 1 0.0556577 1.0000000 +1 0.5565770000E-01 0.1000000000E+01 +P 6 +1 0.2396680000E+03 0.4602845582E-02 +2 0.5744190000E+02 0.3319896813E-01 +3 0.1828590000E+02 0.1362818692E+00 +4 0.6599140000E+01 0.3304756828E+00 +5 0.2490490000E+01 0.4491455689E+00 +6 0.9445450000E+00 0.2657037450E+00 +P 3 +1 0.1277900000E+01 -0.1751260189E-01 +2 0.3975900000E+00 0.2445330264E+00 +3 0.1600950000E+00 0.8049340867E+00 P 1 - 1 0.0556577 1.0000000 +1 0.5565770000E-01 0.1000000000E+01 D 1 - 1 0.3250000 1.0000000 +1 0.3250000000E+00 1.0000000 SILICON S 6 - 1 16115.9000000 0.00195948 - 2 2425.5800000 0.01492880 - 3 553.8670000 0.07284780 - 4 156.3400000 0.24613000 - 5 50.0683000 0.48591400 - 6 17.0178000 0.32500200 +1 0.1611590000E+05 0.1959480216E-02 +2 0.2425580000E+04 0.1492880164E-01 +3 0.5538670000E+03 0.7284780801E-01 +4 0.1563400000E+03 0.2461300271E+00 +5 0.5006830000E+02 0.4859140535E+00 +6 0.1701780000E+02 0.3250020358E+00 S 6 - 1 292.7180000 -0.0027809 - 2 69.8731000 -0.0357146 - 3 22.3363000 -0.1149850 - 4 8.1503900 0.0935634 - 5 3.1345800 0.6030170 - 6 1.2254300 0.4189590 -P 6 - 1 292.7180000 0.0044383 - 2 69.8731000 0.0326679 - 3 22.3363000 0.1347210 - 4 8.1503900 0.3286780 - 5 3.1345800 0.4496400 - 6 1.2254300 0.2613720 +1 0.2927180000E+03 -0.2780941415E-02 +2 0.6987310000E+02 -0.3571461817E-01 +3 0.2233630000E+02 -0.1149850585E+00 +4 0.8150390000E+01 0.9356344760E-01 +5 0.3134580000E+01 0.6030173068E+00 +6 0.1225430000E+01 0.4189592131E+00 S 3 - 1 1.7273800 -0.2446300 - 2 0.5729220 0.0043157 - 3 0.2221920 1.0981800 -P 3 - 1 1.7273800 -0.0177951 - 2 0.5729220 0.2535390 - 3 0.2221920 0.8006690 +1 0.1727380000E+01 -0.2446310042E+00 +2 0.5729220000E+00 0.4315737717E-02 +3 0.2221920000E+00 0.1098184508E+01 S 1 - 1 0.0778369 1.0000000 +1 0.7783690000E-01 0.1000000000E+01 +P 6 +1 0.2927180000E+03 0.4438264521E-02 +2 0.6987310000E+02 0.3266793328E-01 +3 0.2233630000E+02 0.1347211372E+00 +4 0.8150390000E+01 0.3286783348E+00 +5 0.3134580000E+01 0.4496404580E+00 +6 0.1225430000E+01 0.2613722662E+00 +P 3 +1 0.1727380000E+01 -0.1779510605E-01 +2 0.5729220000E+00 0.2535390863E+00 +3 0.2221920000E+00 0.8006692724E+00 P 1 - 1 0.0778369 1.0000000 +1 0.7783690000E-01 0.1000000000E+01 D 1 - 1 0.4500000 1.0000000 +1 0.4500000000E+00 1.0000000 PHOSPHORUS S 6 - 1 19413.3000000 0.0018516 - 2 2909.4200000 0.0142062 - 3 661.3640000 0.0699995 - 4 185.7590000 0.2400790 - 5 59.1943000 0.4847620 - 6 20.0310000 0.3352000 +1 0.1941330000E+05 0.1851598923E-02 +2 0.2909420000E+04 0.1420619174E-01 +3 0.6613640000E+03 0.6999945928E-01 +4 0.1857590000E+03 0.2400788603E+00 +5 0.5919430000E+02 0.4847617180E+00 +6 0.2003100000E+02 0.3351998050E+00 S 6 - 1 339.4780000 -0.0027822 - 2 81.0101000 -0.0360499 - 3 25.8780000 -0.1166310 - 4 9.4522100 0.0968328 - 5 3.6656600 0.6144180 - 6 1.4674600 0.4037980 -P 6 - 1 339.4780000 0.0045646 - 2 81.0101000 0.0336936 - 3 25.8780000 0.1397550 - 4 9.4522100 0.3393620 - 5 3.6656600 0.4509210 - 6 1.4674600 0.2385860 +1 0.3394780000E+03 -0.2782170105E-02 +2 0.8101010000E+02 -0.3604990135E-01 +3 0.2587800000E+02 -0.1166310044E+00 +4 0.9452210000E+01 0.9683280364E-01 +5 0.3665660000E+01 0.6144180231E+00 +6 0.1467460000E+01 0.4037980152E+00 S 3 - 1 2.1562300 -0.2529230 - 2 0.7489970 0.0328517 - 3 0.2831450 1.0812500 -P 3 - 1 2.1562300 -0.0177653 - 2 0.7489970 0.2740580 - 3 0.2831450 0.7854210 +1 0.2156230000E+01 -0.2529241139E+00 +2 0.7489970000E+00 0.3285184468E-01 +3 0.2831450000E+00 0.1081254762E+01 S 1 - 1 0.0998317 1.0000000 +1 0.9983170000E-01 0.1000000000E+01 +P 6 +1 0.3394780000E+03 0.4564616191E-02 +2 0.8101010000E+02 0.3369357188E-01 +3 0.2587800000E+02 0.1397548834E+00 +4 0.9452210000E+01 0.3393617168E+00 +5 0.3665660000E+01 0.4509206237E+00 +6 0.1467460000E+01 0.2385858009E+00 +P 3 +1 0.2156230000E+01 -0.1776531273E-01 +2 0.7489970000E+00 0.2740581964E+00 +3 0.2831450000E+00 0.7854215630E+00 P 1 - 1 0.0998317 1.0000000 +1 0.9983170000E-01 0.1000000000E+01 D 1 - 1 0.5500000 1.0000000 +1 0.5500000000E+00 1.0000000 SULFUR S 6 - 1 21917.1000000 0.0018690 - 2 3301.4900000 0.0142300 - 3 754.1460000 0.0696960 - 4 212.7110000 0.2384870 - 5 67.9896000 0.4833070 - 6 23.0515000 0.3380740 +1 0.2191710000E+05 0.1869240849E-02 +2 0.3301490000E+04 0.1423030646E-01 +3 0.7541460000E+03 0.6969623166E-01 +4 0.2127110000E+03 0.2384871083E+00 +5 0.6798960000E+02 0.4833072195E+00 +6 0.2305150000E+02 0.3380741536E+00 S 6 - 1 423.7350000 -0.0023767 - 2 100.7100000 -0.0316930 - 3 32.1599000 -0.1133170 - 4 11.8079000 0.0560900 - 5 4.6311000 0.5922550 - 6 1.8702500 0.4550060 -P 6 - 1 423.7350000 0.0040610 - 2 100.7100000 0.0306810 - 3 32.1599000 0.1304520 - 4 11.8079000 0.3272050 - 5 4.6311000 0.4528510 - 6 1.8702500 0.2560420 +1 0.4237350000E+03 -0.2376770499E-02 +2 0.1007100000E+03 -0.3169300665E-01 +3 0.3215990000E+02 -0.1133170238E+00 +4 0.1180790000E+02 0.5609001177E-01 +5 0.4631100000E+01 0.5922551243E+00 +6 0.1870250000E+01 0.4550060955E+00 S 3 - 1 2.6158400 -0.2503740 - 2 0.9221670 0.0669570 - 3 0.3412870 1.0545100 -P 3 - 1 2.6158400 -0.0145110 - 2 0.9221670 0.3102630 - 3 0.3412870 0.7544830 +1 0.2615840000E+01 -0.2503731142E+00 +2 0.9221670000E+00 0.6695676310E-01 +3 0.3412870000E+00 0.1054506269E+01 S 1 - 1 0.1171670 1.0000000 +1 0.1171670000E+00 0.1000000000E+01 +P 6 +1 0.4237350000E+03 0.4061009982E-02 +2 0.1007100000E+03 0.3068129986E-01 +3 0.3215990000E+02 0.1304519994E+00 +4 0.1180790000E+02 0.3272049985E+00 +5 0.4631100000E+01 0.4528509980E+00 +6 0.1870250000E+01 0.2560419989E+00 +P 3 +1 0.2615840000E+01 -0.1451048955E-01 +2 0.9221670000E+00 0.3102627765E+00 +3 0.3412870000E+00 0.7544824565E+00 P 1 - 1 0.1171670 1.0000000 +1 0.1171670000E+00 0.1000000000E+01 D 1 - 1 0.6500000 1.0000000 +1 0.6500000000E+00 1.0000000 CHLORINE S 6 - 1 25180.1000000 0.0018330 - 2 3780.3500000 0.0140340 - 3 860.4740000 0.0690970 - 4 242.1450000 0.2374520 - 5 77.3349000 0.4830340 - 6 26.2470000 0.3398560 +1 0.2518010000E+05 0.1832959848E-02 +2 0.3780350000E+04 0.1403419883E-01 +3 0.8604740000E+03 0.6909739426E-01 +4 0.2421450000E+03 0.2374519803E+00 +5 0.7733490000E+02 0.4830339599E+00 +6 0.2624700000E+02 0.3398559718E+00 S 6 - 1 491.7650000 -0.0022974 - 2 116.9840000 -0.0307140 - 3 37.4153000 -0.1125280 - 4 13.7834000 0.0450160 - 5 5.4521500 0.5893530 - 6 2.2258800 0.4652060 -P 6 - 1 491.7650000 0.0039894 - 2 116.9840000 0.0303180 - 3 37.4153000 0.1298800 - 4 13.7834000 0.3279510 - 5 5.4521500 0.4535270 - 6 2.2258800 0.2521540 +1 0.4917650000E+03 -0.2297391417E-02 +2 0.1169840000E+03 -0.3071371894E-01 +3 0.3741530000E+02 -0.1125280694E+00 +4 0.1378340000E+02 0.4501632776E-01 +5 0.5452150000E+01 0.5893533634E+00 +6 0.2225880000E+01 0.4652062868E+00 S 3 - 1 3.1864900 -0.2518300 - 2 1.1442700 0.0615890 - 3 0.4203770 1.0601800 -P 3 - 1 3.1864900 -0.0142990 - 2 1.1442700 0.3235720 - 3 0.4203770 0.7435070 +1 0.3186490000E+01 -0.2518280280E+00 +2 0.1144270000E+01 0.6158925141E-01 +3 0.4203770000E+00 0.1060184328E+01 S 1 - 1 0.1426570 1.0000000 +1 0.1426570000E+00 0.1000000000E+01 +P 6 +1 0.4917650000E+03 0.3989400879E-02 +2 0.1169840000E+03 0.3031770668E-01 +3 0.3741530000E+02 0.1298800286E+00 +4 0.1378340000E+02 0.3279510723E+00 +5 0.5452150000E+01 0.4535271000E+00 +6 0.2225880000E+01 0.2521540556E+00 +P 3 +1 0.3186490000E+01 -0.1429931472E-01 +2 0.1144270000E+01 0.3235723331E+00 +3 0.4203770000E+00 0.7435077653E+00 P 1 - 1 0.1426570 1.0000000 +1 0.1426570000E+00 0.1000000000E+01 D 1 - 1 0.7500000 1.0000000 +1 0.7500000000E+00 1.0000000 ARGON S 6 - 1 28348.3000000 0.00182526 - 2 4257.6200000 0.01396860 - 3 969.8570000 0.06870730 - 4 273.2630000 0.23620400 - 5 87.3695000 0.48221400 - 6 29.6867000 0.34204300 +1 0.2834830000E+05 0.1825260192E-02 +2 0.4257620000E+04 0.1396860147E-01 +3 0.9698570000E+03 0.6870730723E-01 +4 0.2732630000E+03 0.2362040249E+00 +5 0.8736950000E+02 0.4822140508E+00 +6 0.2968670000E+02 0.3420430360E+00 S 6 - 1 575.8910000 -0.0021597 - 2 136.8160000 -0.0290775 - 3 43.8098000 -0.1108270 - 4 16.2094000 0.0276999 - 5 6.4608400 0.5776130 - 6 2.6511400 0.4886880 -P 6 - 1 575.8910000 0.0038066 - 2 136.8160000 0.0292305 - 3 43.8098000 0.1264670 - 4 16.2094000 0.3235100 - 5 6.4608400 0.4548960 - 6 2.6511400 0.2566300 +1 0.5758910000E+03 -0.2159720895E-02 +2 0.1368160000E+03 -0.2907751206E-01 +3 0.4380980000E+02 -0.1108270460E+00 +4 0.1620940000E+02 0.2769991148E-01 +5 0.6460840000E+01 0.5776132395E+00 +6 0.2651140000E+01 0.4886882026E+00 S 3 - 1 3.8602800 -0.2555920 - 2 1.4137300 0.0378066 - 3 0.5166460 1.0805600 -P 3 - 1 3.8602800 -0.0159197 - 2 1.4137300 0.3246460 - 3 0.5166460 0.7439900 +1 0.3860280000E+01 -0.2555929604E+00 +2 0.1413730000E+01 0.3780674206E-01 +3 0.5166460000E+00 0.1080564060E+01 S 1 - 1 0.1738880 1.0000000 +1 0.1738880000E+00 0.1000000000E+01 +P 6 +1 0.5758910000E+03 0.3806649842E-02 +2 0.1368160000E+03 0.2923049879E-01 +3 0.4380980000E+02 0.1264669948E+00 +4 0.1620940000E+02 0.3235099866E+00 +5 0.6460840000E+01 0.4548959811E+00 +6 0.2651140000E+01 0.2566299894E+00 +P 3 +1 0.3860280000E+01 -0.1591969040E-01 +2 0.1413730000E+01 0.3246458042E+00 +3 0.5166460000E+00 0.7439895512E+00 P 1 - 1 0.1738880 1.0000000 +1 0.1738880000E+00 0.1000000000E+01 D 1 - 1 0.8500000 1.0000000 +1 0.8500000000E+00 1.0000000 POTASSIUM S 6 - 1 31594.4200000 1.828010E-03 - 2 4744.3300000 1.399403E-02 - 3 1080.4190000 6.887129E-02 - 4 304.2338000 2.369760E-01 - 5 97.2458600 4.829040E-01 - 6 33.0249500 3.404795E-01 +1 0.3159442000E+05 0.1828009922E-02 +2 0.4744330000E+04 0.1399402940E-01 +3 0.1080419000E+04 0.6887128707E-01 +4 0.3042338000E+03 0.2369759899E+00 +5 0.9724586000E+02 0.4829039794E+00 +6 0.3302495000E+02 0.3404794855E+00 S 6 - 1 622.7625000 -0.0025030 - 2 147.8839000 -0.0331555 - 3 47.3273500 -0.1226387 - 4 17.5149500 0.0535364 - 5 6.9227220 0.6193860 - 6 2.7682770 0.4345878 -P 6 - 1 622.7625000 0.0040946 - 2 147.8839000 0.0314520 - 3 47.3273500 0.1351558 - 4 17.5149500 0.3390500 - 5 6.9227220 0.4629455 - 6 2.7682770 0.2242638 +1 0.6227625000E+03 -0.2502975932E-02 +2 0.1478839000E+03 -0.3315549910E-01 +3 0.4732735000E+02 -0.1226386967E+00 +4 0.1751495000E+02 0.5353642855E-01 +5 0.6922722000E+01 0.6193859832E+00 +6 0.2768277000E+01 0.4345877882E+00 S 6 - 1 11.8480200 0.0127769 - 2 4.0792110 0.2098767 - 3 1.7634810 -0.0030953 - 4 0.7889270 -0.5593884 - 5 0.3503870 -0.5134760 - 6 0.1463440 -0.0659803 -P 6 - 1 11.8480200 -0.0122138 - 2 4.0792110 -0.0069005 - 3 1.7634810 0.2007466 - 4 0.7889270 0.4281332 - 5 0.3503870 0.3970156 - 6 0.1463440 0.1104718 +1 0.1184802000E+02 0.1277689027E-01 +2 0.4079211000E+01 0.2098767044E+00 +3 0.1763481000E+01 -0.3095274065E-02 +4 0.7889270000E+00 -0.5593884117E+00 +5 0.3503870000E+00 -0.5134760107E+00 +6 0.1463440000E+00 -0.6598035138E-01 S 3 - 1 0.7168010 -0.0523777 - 2 0.2337410 -0.2798503 - 3 0.0386750 1.1415470 -P 3 - 1 0.7168010 0.0316430 - 2 0.2337410 -0.0404616 - 3 0.0386750 1.0120290 +1 0.7168010000E+00 -0.5237766157E-01 +2 0.2337410000E+00 -0.2798499878E+00 +3 0.3867500000E-01 0.1141545727E+01 S 1 - 1 0.0165210 1.0000000 +1 0.1652100000E-01 0.1000000000E+01 +P 6 +1 0.6227625000E+03 0.4094636754E-02 +2 0.1478839000E+03 0.3145198811E-01 +3 0.4732735000E+02 0.1351557919E+00 +4 0.1751495000E+02 0.3390499796E+00 +5 0.6922722000E+01 0.4629454722E+00 +6 0.2768277000E+01 0.2242637865E+00 +P 6 +1 0.1184802000E+02 -0.1221377161E-01 +2 0.4079211000E+01 -0.6900537911E-02 +3 0.1763481000E+01 0.2007466265E+00 +4 0.7889270000E+00 0.4281332565E+00 +5 0.3503870000E+00 0.3970156524E+00 +6 0.1463440000E+00 0.1104718146E+00 +P 3 +1 0.7168010000E+00 0.3164300053E-01 +2 0.2337410000E+00 -0.4046160068E-01 +3 0.3867500000E-01 0.1012029017E+01 P 1 - 1 0.0165210 1.0000000 +1 0.1652100000E-01 0.1000000000E+01 +D 3 +1 0.9029078000E+01 0.8747672000E-01 +2 0.2285045000E+01 0.3795635000E+00 +3 0.6638920000E+00 0.7180393000E+00 D 1 - 1 0.2000000 1.0000000 +1 0.1793890000E+00 1.0000000 +D 1 +1 0.4485000000E-01 1.0000000 CALCIUM S 6 - 1 35264.8600000 1.813501E-03 - 2 5295.5030000 1.388493E-02 - 3 1206.0200000 6.836162E-02 - 4 339.6839000 2.356188E-01 - 5 108.6264000 4.820639E-01 - 6 36.9210300 3.429819E-01 +1 0.3526486000E+05 0.1813501124E-02 +2 0.5295503000E+04 0.1388493095E-01 +3 0.1206020000E+04 0.6836162469E-01 +4 0.3396839000E+03 0.2356188162E+00 +5 0.1086264000E+03 0.4820639331E+00 +6 0.3692103000E+02 0.3429819235E+00 S 6 - 1 706.3096000 0.0024482 - 2 167.8187000 0.0324150 - 3 53.8255800 0.1226219 - 4 20.0163800 -0.0431696 - 5 7.9702790 -0.6126995 - 6 3.2120590 -0.4487540 -P 6 - 1 706.3096000 0.0040204 - 2 167.8187000 0.0310060 - 3 53.8255800 0.1337279 - 4 20.0163800 0.3367983 - 5 7.9702790 0.4631281 - 6 3.2120590 0.2257532 +1 0.7063096000E+03 0.2448225082E-02 +2 0.1678187000E+03 0.3241504109E-01 +3 0.5382558000E+02 0.1226219041E+00 +4 0.2001638000E+02 -0.4316965145E-01 +5 0.7970279000E+01 -0.6126995206E+00 +6 0.3212059000E+01 -0.4487540151E+00 S 6 - 1 14.1951800 0.0108450 - 2 4.8808280 0.2088333 - 3 2.1603900 0.0315034 - 4 0.9878990 -0.5526518 - 5 0.4495170 -0.5437997 - 6 0.1873870 -0.0666934 -P 6 - 1 14.1951800 -0.0128962 - 2 4.8808280 -0.0102520 - 3 2.1603900 0.1959781 - 4 0.9878990 0.4357933 - 5 0.4495170 0.3996452 - 6 0.1873870 0.0971364 +1 0.1419518000E+02 0.1084500055E-01 +2 0.4880828000E+01 0.2088333107E+00 +3 0.2160390000E+01 0.3150338161E-01 +4 0.9878990000E+00 -0.5526518282E+00 +5 0.4495170000E+00 -0.5437997277E+00 +6 0.1873870000E+00 -0.6669342340E-01 S 3 - 1 1.0322710 -0.0443972 - 2 0.3811710 -0.3284563 - 3 0.0651310 1.1630100 -P 3 - 1 1.0322710 -0.4298621 - 2 0.3811710 0.0069358 - 3 0.0651310 0.9705933 +1 0.1032271000E+01 -0.4439718086E-01 +2 0.3811710000E+00 -0.3284561584E+00 +3 0.6513100000E-01 0.1163009499E+01 S 1 - 1 0.0260100 1.0000000 +1 0.2601000000E-01 0.1000000000E+01 +P 6 +1 0.7063096000E+03 0.4020370978E-02 +2 0.1678187000E+03 0.3100600983E-01 +3 0.5382558000E+02 0.1337278993E+00 +4 0.2001638000E+02 0.3367982982E+00 +5 0.7970279000E+01 0.4631280975E+00 +6 0.3212059000E+01 0.2257531988E+00 +P 6 +1 0.1419518000E+02 -0.1289621138E-01 +2 0.4880828000E+01 -0.1025198110E-01 +3 0.2160390000E+01 0.1959781209E+00 +4 0.9878990000E+00 0.4357933466E+00 +5 0.4495170000E+00 0.3996452427E+00 +6 0.1873870000E+00 0.9713637038E-01 +P 3 +1 0.1032271000E+01 -0.4298620974E+00 +2 0.3811710000E+00 0.6935828957E-02 +3 0.6513100000E-01 0.9705932940E+00 P 1 - 1 0.0260100 1.0000000 +1 0.2601000000E-01 0.1000000000E+01 +D 3 +1 0.1011067000E+02 0.8747672000E-01 +2 0.2558769000E+01 0.3795635000E+00 +3 0.7434200000E+00 0.7180393000E+00 D 1 - 1 0.2000000 1.0000000 +1 0.2008780000E+00 1.0000000 +D 1 +1 0.5020000000E-01 1.0000000 SCANDIUM S 6 - 1 39088.9800000 1.803263E-03 - 2 5869.7920000 1.380769E-02 - 3 1336.9100000 6.800396E-02 - 4 376.6031000 2.347099E-01 - 5 120.4679000 4.815690E-01 - 6 40.9803200 3.445652E-01 +1 0.3908898000E+05 0.1803262955E-02 +2 0.5869792000E+04 0.1380768965E-01 +3 0.1336910000E+04 0.6800395829E-01 +4 0.3766031000E+03 0.2347098941E+00 +5 0.1204679000E+03 0.4815689879E+00 +6 0.4098032000E+02 0.3445651913E+00 S 6 - 1 786.2852000 0.0024519 - 2 186.8870000 0.0325958 - 3 60.0093500 0.1238242 - 4 22.2588300 -0.0435989 - 5 8.8851490 -0.6177181 - 6 3.6092110 -0.4432823 -P 6 - 1 786.2852000 0.0040395 - 2 186.8870000 0.0312257 - 3 60.0093500 0.1349833 - 4 22.2588300 0.3424793 - 5 8.8851490 0.4623113 - 6 3.6092110 0.2177524 +1 0.7862852000E+03 0.2451863032E-02 +2 0.1868870000E+03 0.3259579042E-01 +3 0.6000935000E+02 0.1238242016E+00 +4 0.2225883000E+02 -0.4359890057E-01 +5 0.8885149000E+01 -0.6177181080E+00 +6 0.3609211000E+01 -0.4432823058E+00 S 6 - 1 29.8435500 -0.0025863 - 2 9.5423830 0.0718842 - 3 4.0567900 0.2503260 - 4 1.7047030 -0.2991003 - 5 0.7062340 -0.7446818 - 6 0.2795360 -0.1799776 -P 6 - 1 29.8435500 -0.0060967 - 2 9.5423830 -0.0262888 - 3 4.0567900 0.0509100 - 4 1.7047030 0.3798097 - 5 0.7062340 0.5170883 - 6 0.2795360 0.1829772 +1 0.2984355000E+02 -0.2586302031E-02 +2 0.9542383000E+01 0.7188424085E-01 +3 0.4056790000E+01 0.2503260030E+00 +4 0.1704703000E+01 -0.2991003035E+00 +5 0.7062340000E+00 -0.7446818088E+00 +6 0.2795360000E+00 -0.1799776021E+00 S 3 - 1 1.0656090 0.0648298 - 2 0.4259330 0.3253756 - 3 0.0763200 -1.1708060 -P 3 - 1 1.0656090 -0.2938440 - 2 0.4259330 0.0923532 - 3 0.0763200 0.9847930 +1 0.1065609000E+01 0.6482978223E-01 +2 0.4259330000E+00 0.3253756112E+00 +3 0.7632000000E-01 -0.1170806040E+01 S 1 - 1 0.0295940 1.0000000 +1 0.2959400000E-01 0.1000000000E+01 +P 6 +1 0.7862852000E+03 0.4039529691E-02 +2 0.1868870000E+03 0.3122569761E-01 +3 0.6000935000E+02 0.1349832897E+00 +4 0.2225883000E+02 0.3424792738E+00 +5 0.8885149000E+01 0.4623112646E+00 +6 0.3609211000E+01 0.2177523833E+00 +P 6 +1 0.2984355000E+02 -0.6096652719E-02 +2 0.9542383000E+01 -0.2628884310E-01 +3 0.4056790000E+01 0.5091001601E-01 +4 0.1704703000E+01 0.3798097448E+00 +5 0.7062340000E+00 0.5170883610E+00 +6 0.2795360000E+00 0.1829772216E+00 +P 3 +1 0.1065609000E+01 -0.2938439989E+00 +2 0.4259330000E+00 0.9235322967E-01 +3 0.7632000000E-01 0.9847929965E+00 P 1 - 1 0.0295940 1.0000000 +1 0.2959400000E-01 0.1000000000E+01 D 3 - 1 11.1470100 8.747672E-02 - 2 2.8210430 3.795635E-01 - 3 0.8196200 7.180393E-01 +1 0.1114701000E+02 0.8747672298E-01 +2 0.2821043000E+01 0.3795635129E+00 +3 0.8196200000E+00 0.7180393244E+00 D 1 - 1 0.2214680 1.0000000 +1 0.2214680000E+00 1.0000000 F 1 - 1 0.8000000 1.0000000 +1 0.8000000000E+00 1.0000000 TITANIUM S 6 - 1 43152.9500000 1.791872E-03 - 2 6479.5710000 1.372392E-02 - 3 1475.6750000 6.762830E-02 - 4 415.6991000 2.337642E-01 - 5 133.0006000 4.810696E-01 - 6 45.2722200 3.462280E-01 +1 0.4315295000E+05 0.1791871976E-02 +2 0.6479571000E+04 0.1372391982E-01 +3 0.1475675000E+04 0.6762829911E-01 +4 0.4156991000E+03 0.2337641969E+00 +5 0.1330006000E+03 0.4810695937E+00 +6 0.4527222000E+02 0.3462279954E+00 S 6 - 1 874.6826000 0.0024310 - 2 207.9785000 0.0323303 - 3 66.8791800 0.1242520 - 4 24.8734700 -0.0390390 - 5 9.9684410 -0.6171789 - 6 4.0638260 -0.4473097 -P 6 - 1 874.6826000 0.0040177 - 2 207.9785000 0.0311397 - 3 66.8791800 0.1349077 - 4 24.8734700 0.3431672 - 5 9.9684410 0.4625760 - 6 4.0638260 0.2154603 +1 0.8746826000E+03 0.2431008053E-02 +2 0.2079785000E+03 0.3233027071E-01 +3 0.6687918000E+02 0.1242520027E+00 +4 0.2487347000E+02 -0.3903905085E-01 +5 0.9968441000E+01 -0.6171789135E+00 +6 0.4063826000E+01 -0.4473097098E+00 S 6 - 1 33.6436300 -0.0029404 - 2 10.8756500 0.0716310 - 3 4.6282250 0.2528915 - 4 1.9501260 -0.2966401 - 5 0.8094520 -0.7432215 - 6 0.3204740 -0.1853520 -P 6 - 1 33.6436300 -0.0063116 - 2 10.8756500 -0.0269764 - 3 4.6282250 0.0531685 - 4 1.9501260 0.3845549 - 5 0.8094520 0.5127662 - 6 0.3204740 0.1811135 +1 0.3364363000E+02 -0.2940357957E-02 +2 0.1087565000E+02 0.7163102894E-01 +3 0.4628225000E+01 0.2528914963E+00 +4 0.1950126000E+01 -0.2966400956E+00 +5 0.8094520000E+00 -0.7432214890E+00 +6 0.3204740000E+00 -0.1853519973E+00 S 3 - 1 1.2241480 0.0635147 - 2 0.4842630 0.3151404 - 3 0.0840960 -1.1625950 -P 3 - 1 1.2241480 -0.2112070 - 2 0.4842630 0.0777200 - 3 0.0840960 0.9898214 +1 0.1224148000E+01 0.6351460717E-01 +2 0.4842630000E+00 0.3151401875E+00 +3 0.8409600000E-01 -0.1162594216E+01 S 1 - 1 0.0320360 1.0000000 +1 0.3203600000E-01 0.1000000000E+01 +P 6 +1 0.8746826000E+03 0.4017679296E-02 +2 0.2079785000E+03 0.3113966230E-01 +3 0.6687918000E+02 0.1349077100E+00 +4 0.2487347000E+02 0.3431672253E+00 +5 0.9968441000E+01 0.4625760341E+00 +6 0.4063826000E+01 0.2154603159E+00 +P 6 +1 0.3364363000E+02 -0.6311620001E-02 +2 0.1087565000E+02 -0.2697638000E-01 +3 0.4628225000E+01 0.5316847001E-01 +4 0.1950126000E+01 0.3845549000E+00 +5 0.8094520000E+00 0.5127662001E+00 +6 0.3204740000E+00 0.1811135000E+00 +P 3 +1 0.1224148000E+01 -0.2112070099E+00 +2 0.4842630000E+00 0.7771998364E-01 +3 0.8409600000E-01 0.9898214464E+00 P 1 - 1 0.0320360 1.0000000 +1 0.3203600000E-01 0.1000000000E+01 D 3 - 1 13.6908500 8.589418E-02 - 2 3.5131540 3.784671E-01 - 3 1.0404340 7.161239E-01 +1 0.1369085000E+02 0.8589417880E-01 +2 0.3513154000E+01 0.3784670947E+00 +3 0.1040434000E+01 0.7161238900E+00 D 1 - 1 0.2869620 1.0000000 +1 0.2869620000E+00 1.0000000 F 1 - 1 0.8000000 1.0000000 +1 0.8000000000E+00 1.0000000 VANADIUM S 6 - 1 47354.3300000 1.784513E-03 - 2 7110.7870000 1.366754E-02 - 3 1619.5910000 6.736122E-02 - 4 456.3379000 2.330552E-01 - 5 146.0606000 4.806316E-01 - 6 49.7579100 3.474802E-01 +1 0.4735433000E+05 0.1784512997E-02 +2 0.7110787000E+04 0.1366753998E-01 +3 0.1619591000E+04 0.6736121989E-01 +4 0.4563379000E+03 0.2330551996E+00 +5 0.1460606000E+03 0.4806315992E+00 +6 0.4975791000E+02 0.3474801994E+00 S 6 - 1 968.1484000 0.0024106 - 2 230.2821000 0.0320724 - 3 74.1459100 0.1245942 - 4 27.6410700 -0.0348218 - 5 11.1147500 -0.6167374 - 6 4.5431130 -0.4509844 -P 6 - 1 968.1484000 0.0039950 - 2 230.2821000 0.0310406 - 3 74.1459100 0.1347747 - 4 27.6410700 0.3437279 - 5 11.1147500 0.4628759 - 6 4.5431130 0.2135547 +1 0.9681484000E+03 0.2410599011E-02 +2 0.2302821000E+03 0.3207243014E-01 +3 0.7414591000E+02 0.1245942006E+00 +4 0.2764107000E+02 -0.3482177015E-01 +5 0.1111475000E+02 -0.6167374027E+00 +6 0.4543113000E+01 -0.4509844020E+00 S 6 - 1 37.6405000 -0.0032332 - 2 12.2823800 0.0713074 - 3 5.2333660 0.2543820 - 4 2.2089500 -0.2933887 - 5 0.9178800 -0.7415695 - 6 0.3634120 -0.1909410 -P 6 - 1 37.6405000 -0.0064941 - 2 12.2823800 -0.0275345 - 3 5.2333660 0.0551628 - 4 2.2089500 0.3879672 - 5 0.9178800 0.5090258 - 6 0.3634120 0.1803840 +1 0.3764050000E+02 -0.3233199384E-02 +2 0.1228238000E+02 0.7130744847E-01 +3 0.5233366000E+01 0.2543820302E+00 +4 0.2208950000E+01 -0.2933887348E+00 +5 0.9178800000E+00 -0.7415695881E+00 +6 0.3634120000E+00 -0.1909410227E+00 S 3 - 1 1.3927810 0.0613970 - 2 0.5439130 0.3061130 - 3 0.0914760 -1.1548900 -P 3 - 1 1.3927810 -0.1891265 - 2 0.5439130 0.0800545 - 3 0.0914760 0.9877399 +1 0.1392781000E+01 0.6139702133E-01 +2 0.5439130000E+00 0.3061129568E+00 +3 0.9147600000E-01 -0.1154889837E+01 S 1 - 1 0.0343120 1.0000000 +1 0.3431200000E-01 0.1000000000E+01 +P 6 +1 0.9681484000E+03 0.3995005174E-02 +2 0.2302821000E+03 0.3104061135E-01 +3 0.7414591000E+02 0.1347747059E+00 +4 0.2764107000E+02 0.3437279150E+00 +5 0.1111475000E+02 0.4628759202E+00 +6 0.4543113000E+01 0.2135547093E+00 +P 6 +1 0.3764050000E+02 -0.6494056098E-02 +2 0.1228238000E+02 -0.2753453042E-01 +3 0.5233366000E+01 0.5516284083E-01 +4 0.2208950000E+01 0.3879672059E+00 +5 0.9178800000E+00 0.5090258077E+00 +6 0.3634120000E+00 0.1803840027E+00 +P 3 +1 0.1392781000E+01 -0.1891264918E+00 +2 0.5439130000E+00 0.8005452654E-01 +3 0.9147600000E-01 0.9877398574E+00 P 1 - 1 0.0343120 1.0000000 +1 0.3431200000E-01 0.1000000000E+01 D 3 - 1 16.0502500 8.599899E-02 - 2 4.1600630 3.802996E-01 - 3 1.2432650 7.127659E-01 +1 0.1605025000E+02 0.8599899166E-01 +2 0.4160063000E+01 0.3802996074E+00 +3 0.1243265000E+01 0.7127659138E+00 D 1 - 1 0.3442770 1.0000000 +1 0.3442770000E+00 1.0000000 F 1 - 1 0.8000000 1.0000000 +1 0.8000000000E+00 1.0000000 CHROMIUM S 6 - 1 51789.8100000 1.776182E-03 - 2 7776.8490000 1.360476E-02 - 3 1771.3850000 6.706925E-02 - 4 499.1588000 2.323104E-01 - 5 159.7982000 4.802410E-01 - 6 54.4702100 3.487653E-01 +1 0.5178981000E+05 0.1776181956E-02 +2 0.7776849000E+04 0.1360475966E-01 +3 0.1771385000E+04 0.6706924832E-01 +4 0.4991588000E+03 0.2323103942E+00 +5 0.1597982000E+03 0.4802409880E+00 +6 0.5447021000E+02 0.3487652913E+00 S 6 - 1 1064.3280000 0.0023997 - 2 253.2138000 0.0319489 - 3 81.6092400 0.1250868 - 4 30.4819300 -0.0322187 - 5 12.2943900 -0.6172284 - 6 5.0377220 -0.4525936 -P 6 - 1 1064.3280000 0.0039870 - 2 253.2138000 0.0310466 - 3 81.6092400 0.1350518 - 4 30.4819300 0.3448865 - 5 12.2943900 0.4628571 - 6 5.0377220 0.2110426 +1 0.1064328000E+04 0.2399669027E-02 +2 0.2532138000E+03 0.3194886035E-01 +3 0.8160924000E+02 0.1250868014E+00 +4 0.3048193000E+02 -0.3221866036E-01 +5 0.1229439000E+02 -0.6172284069E+00 +6 0.5037722000E+01 -0.4525936050E+00 S 6 - 1 41.5629100 -0.0034542 - 2 13.6762700 0.0721843 - 3 5.8443900 0.2544820 - 4 2.4716090 -0.2934534 - 5 1.0283080 -0.7385455 - 6 0.4072500 -0.1947157 -P 6 - 1 41.5629100 -0.0067225 - 2 13.6762700 -0.0280647 - 3 5.8443900 0.0582003 - 4 2.4716090 0.3916988 - 5 1.0283080 0.5047823 - 6 0.4072500 0.1790290 +1 0.4156291000E+02 -0.3454215978E-02 +2 0.1367627000E+02 0.7218427953E-01 +3 0.5844390000E+01 0.2544819984E+00 +4 0.2471609000E+01 -0.2934533981E+00 +5 0.1028308000E+01 -0.7385454952E+00 +6 0.4072500000E+00 -0.1947156987E+00 S 3 - 1 1.5714640 0.0589222 - 2 0.6055800 0.2976055 - 3 0.0985610 -1.1475060 -P 3 - 1 1.5714640 -0.1930100 - 2 0.6055800 0.0960562 - 3 0.0985610 0.9817609 +1 0.1571464000E+01 0.5892221460E-01 +2 0.6055800000E+00 0.2976056242E+00 +3 0.9856100000E-01 -0.1147506479E+01 S 1 - 1 0.0364590 1.0000000 +1 0.3645900000E-01 0.1000000000E+01 +P 6 +1 0.1064328000E+04 0.3986996969E-02 +2 0.2532138000E+03 0.3104661976E-01 +3 0.8160924000E+02 0.1350517989E+00 +4 0.3048193000E+02 0.3448864973E+00 +5 0.1229439000E+02 0.4628570964E+00 +6 0.5037722000E+01 0.2110425984E+00 +P 6 +1 0.4156291000E+02 -0.6722497017E-02 +2 0.1367627000E+02 -0.2806471007E-01 +3 0.5844390000E+01 0.5820028015E-01 +4 0.2471609000E+01 0.3916988010E+00 +5 0.1028308000E+01 0.5047823013E+00 +6 0.4072500000E+00 0.1790290005E+00 +P 3 +1 0.1571464000E+01 -0.1930100080E+00 +2 0.6055800000E+00 0.9605620398E-01 +3 0.9856100000E-01 0.9817609407E+00 P 1 - 1 0.0364590 1.0000000 +1 0.3645900000E-01 0.1000000000E+01 D 3 - 1 18.4193000 8.650816E-02 - 2 4.8126610 3.826699E-01 - 3 1.4464470 7.093772E-01 +1 0.1841930000E+02 0.8650816335E-01 +2 0.4812661000E+01 0.3826699148E+00 +3 0.1446447000E+01 0.7093772274E+00 D 1 - 1 0.4004130 1.0000000 +1 0.4004130000E+00 1.0000000 F 1 - 1 0.8000000 1.0000000 +1 0.8000000000E+00 1.0000000 MANGANESE S 6 - 1 56347.1400000 1.771580E-03 - 2 8460.9430000 1.357081E-02 - 3 1927.3250000 6.690605E-02 - 4 543.2343000 2.318541E-01 - 5 173.9905000 4.799046E-01 - 6 59.3600500 3.495737E-01 +1 0.5634714000E+05 0.1771579986E-02 +2 0.8460943000E+04 0.1357080989E-01 +3 0.1927325000E+04 0.6690604948E-01 +4 0.5432343000E+03 0.2318540982E+00 +5 0.1739905000E+03 0.4799045963E+00 +6 0.5936005000E+02 0.3495736973E+00 S 6 - 1 1165.4120000 0.0023888 - 2 277.3276000 0.0318171 - 3 89.4727800 0.1254670 - 4 33.4825600 -0.0295543 - 5 13.5403700 -0.6175160 - 6 5.5579720 -0.4544458 -P 6 - 1 1165.4120000 0.0039773 - 2 277.3276000 0.0310311 - 3 89.4727800 0.1351894 - 4 33.4825600 0.3457387 - 5 13.5403700 0.4629205 - 6 5.5579720 0.2090592 +1 0.1165412000E+04 0.2388751027E-02 +2 0.2773276000E+03 0.3181708036E-01 +3 0.8947278000E+02 0.1254670014E+00 +4 0.3348256000E+02 -0.2955431033E-01 +5 0.1354037000E+02 -0.6175160070E+00 +6 0.5557972000E+01 -0.4544458051E+00 S 6 - 1 45.8353200 -0.0036659 - 2 15.1877700 0.0723197 - 3 6.5007100 0.2544486 - 4 2.7515830 -0.2910380 - 5 1.1454040 -0.7359860 - 6 0.4536870 -0.1997617 -P 6 - 1 45.8353200 -0.0068876 - 2 15.1877700 -0.0284682 - 3 6.5007100 0.0603183 - 4 2.7515830 0.3938961 - 5 1.1454040 0.5013769 - 6 0.4536870 0.1792264 +1 0.4583532000E+02 -0.3665856137E-02 +2 0.1518777000E+02 0.7231971269E-01 +3 0.6500710000E+01 0.2544486095E+00 +4 0.2751583000E+01 -0.2910380108E+00 +5 0.1145404000E+01 -0.7359860274E+00 +6 0.4536870000E+00 -0.1997617074E+00 S 3 - 1 1.7579990 0.0562857 - 2 0.6670220 0.2897491 - 3 0.1051290 -1.1406530 -P 3 - 1 1.7579990 -0.5035024 - 2 0.6670220 0.2345011 - 3 0.1051290 0.9141257 +1 0.1757999000E+01 0.5628573186E-01 +2 0.6670220000E+00 0.2897491610E+00 +3 0.1051290000E+00 -0.1140653240E+01 S 1 - 1 0.0384180 1.0000000 +1 0.3841800000E-01 0.1000000000E+01 +P 6 +1 0.1165412000E+04 0.3977317926E-02 +2 0.2773276000E+03 0.3103111942E-01 +3 0.8947278000E+02 0.1351893975E+00 +4 0.3348256000E+02 0.3457386935E+00 +5 0.1354037000E+02 0.4629204913E+00 +6 0.5557972000E+01 0.2090591961E+00 +P 6 +1 0.4583532000E+02 -0.6887577902E-02 +2 0.1518777000E+02 -0.2846815959E-01 +3 0.6500710000E+01 0.6031831914E-01 +4 0.2751583000E+01 0.3938960944E+00 +5 0.1145404000E+01 0.5013768928E+00 +6 0.4536870000E+00 0.1792263974E+00 +P 3 +1 0.1757999000E+01 -0.5035023825E+00 +2 0.6670220000E+00 0.2345010919E+00 +3 0.1051290000E+00 0.9141256682E+00 P 1 - 1 0.0384180 1.0000000 +1 0.3841800000E-01 0.1000000000E+01 D 3 - 1 20.9435500 8.672702E-02 - 2 5.5104860 3.841883E-01 - 3 1.6650380 7.069071E-01 +1 0.2094355000E+02 0.8672702314E-01 +2 0.5510486000E+01 0.3841883139E+00 +3 0.1665038000E+01 0.7069071256E+00 D 1 - 1 0.4617330 1.0000000 +1 0.4617330000E+00 1.0000000 F 1 - 1 0.8000000 1.0000000 +1 0.8000000000E+00 1.0000000 IRON S 6 - 1 61132.6200000 1.766111E-03 - 2 9179.3420000 1.353038E-02 - 3 2090.8570000 6.673128E-02 - 4 589.2479000 2.314823E-01 - 5 188.7543000 4.797058E-01 - 6 64.4462900 3.501976E-01 +1 0.6113262000E+05 0.1766110976E-02 +2 0.9179342000E+04 0.1353037982E-01 +3 0.2090857000E+04 0.6673127910E-01 +4 0.5892479000E+03 0.2314822969E+00 +5 0.1887543000E+03 0.4797057935E+00 +6 0.6444629000E+02 0.3501975953E+00 S 6 - 1 1259.9800000 0.0024380 - 2 299.8761000 0.0322405 - 3 96.8491700 0.1265724 - 4 36.3102000 -0.0313990 - 5 14.7299600 -0.6207593 - 6 6.0660750 -0.4502914 -P 6 - 1 1259.9800000 0.0040280 - 2 299.8761000 0.0314465 - 3 96.8491700 0.1368317 - 4 36.3102000 0.3487236 - 5 14.7299600 0.4617931 - 6 6.0660750 0.2043058 +1 0.1259980000E+04 0.2438014027E-02 +2 0.2998761000E+03 0.3224048035E-01 +3 0.9684917000E+02 0.1265724014E+00 +4 0.3631020000E+02 -0.3139902035E-01 +5 0.1472996000E+02 -0.6207593068E+00 +6 0.6066075000E+01 -0.4502914050E+00 S 6 - 1 50.4348500 -0.0038733 - 2 16.8392900 0.0719660 - 3 7.1920860 0.2556591 - 4 3.0534200 -0.2882837 - 5 1.2736430 -0.7342822 - 6 0.5040910 -0.2049353 -P 6 - 1 50.4348500 -0.0070171 - 2 16.8392900 -0.0287766 - 3 7.1920860 0.0618138 - 4 3.0534200 0.3954946 - 5 1.2736430 0.4989059 - 6 0.5040910 0.1791251 +1 0.5043485000E+02 -0.3873255984E-02 +2 0.1683929000E+02 0.7196597971E-01 +3 0.7192086000E+01 0.2556590990E+00 +4 0.3053420000E+01 -0.2882836988E+00 +5 0.1273643000E+01 -0.7342821970E+00 +6 0.5040910000E+00 -0.2049352992E+00 S 3 - 1 1.9503160 0.0569487 - 2 0.7367210 0.2882915 - 3 0.1141770 -1.1381590 -P 3 - 1 1.9503160 -0.4593796 - 2 0.7367210 0.2852139 - 3 0.1141770 0.9076485 +1 0.1950316000E+01 0.5694869031E-01 +2 0.7367210000E+00 0.2882915015E+00 +3 0.1141770000E+00 -0.1138159006E+01 S 1 - 1 0.0411480 1.0000000 +1 0.4114800000E-01 0.1000000000E+01 +P 6 +1 0.1259980000E+04 0.4028018665E-02 +2 0.2998761000E+03 0.3144646739E-01 +3 0.9684917000E+02 0.1368316886E+00 +4 0.3631020000E+02 0.3487235710E+00 +5 0.1472996000E+02 0.4617930616E+00 +6 0.6066075000E+01 0.2043057830E+00 +P 6 +1 0.5043485000E+02 -0.7017127880E-02 +2 0.1683929000E+02 -0.2877659951E-01 +3 0.7192086000E+01 0.6181382895E-01 +4 0.3053420000E+01 0.3954945933E+00 +5 0.1273643000E+01 0.4989058915E+00 +6 0.5040910000E+00 0.1791250969E+00 +P 3 +1 0.1950316000E+01 -0.4593796163E+00 +2 0.7367210000E+00 0.2852139102E+00 +3 0.1141770000E+00 0.9076485323E+00 P 1 - 1 0.0411480 1.0000000 +1 0.4114800000E-01 0.1000000000E+01 D 3 - 1 23.1499400 8.876935E-02 - 2 6.1223680 3.896319E-01 - 3 1.8466010 7.014816E-01 +1 0.2314994000E+02 0.8876935479E-01 +2 0.6122368000E+01 0.3896319210E+00 +3 0.1846601000E+01 0.7014816379E+00 D 1 - 1 0.5043610 1.0000000 +1 0.5043610000E+00 1.0000000 F 1 - 1 0.8000000 1.0000000 +1 0.8000000000E+00 1.0000000 COBALT S 6 - 1 66148.9900000 1.759787E-03 - 2 9933.0770000 1.348162E-02 - 3 2262.8160000 6.649342E-02 - 4 637.9154000 2.307939E-01 - 5 204.4122000 4.792919E-01 - 6 69.8253800 3.514097E-01 +1 0.6614899000E+05 0.1759787106E-02 +2 0.9933077000E+04 0.1348162081E-01 +3 0.2262816000E+04 0.6649342399E-01 +4 0.6379154000E+03 0.2307939139E+00 +5 0.2044122000E+03 0.4792919288E+00 +6 0.6982538000E+02 0.3514097211E+00 S 6 - 1 1378.8410000 0.0023763 - 2 328.2694000 0.0316745 - 3 106.0946000 0.1262888 - 4 39.8327500 -0.0258455 - 5 16.1862200 -0.6183491 - 6 6.6677880 -0.4567008 -P 6 - 1 1378.8410000 0.0039715 - 2 328.2694000 0.0310817 - 3 106.0946000 0.1357439 - 4 39.8327500 0.3476827 - 5 16.1862200 0.4626340 - 6 6.6677880 0.2051632 +1 0.1378841000E+04 0.2376276103E-02 +2 0.3282694000E+03 0.3167450137E-01 +3 0.1060946000E+03 0.1262888054E+00 +4 0.3983275000E+02 -0.2584552112E-01 +5 0.1618622000E+02 -0.6183491267E+00 +6 0.6667788000E+01 -0.4567008197E+00 S 6 - 1 54.5235500 -0.0039930 - 2 18.2978300 0.0740966 - 3 7.8673480 0.2542000 - 4 3.3405340 -0.2921657 - 5 1.3937560 -0.7318703 - 6 0.5513260 -0.2040784 -P 6 - 1 54.5235500 -0.0072908 - 2 18.2978300 -0.0292603 - 3 7.8673480 0.0656415 - 4 3.3405340 0.4000652 - 5 1.3937560 0.4950236 - 6 0.5513260 0.1758240 +1 0.5452355000E+02 -0.3993003860E-02 +2 0.1829783000E+02 0.7409662740E-01 +3 0.7867348000E+01 0.2541999911E+00 +4 0.3340534000E+01 -0.2921656898E+00 +5 0.1393756000E+01 -0.7318702744E+00 +6 0.5513260000E+00 -0.2040783929E+00 S 3 - 1 2.1519470 0.0537984 - 2 0.8110630 0.2759971 - 3 0.1210170 -1.1296920 -P 3 - 1 2.1519470 -0.2165496 - 2 0.8110630 0.1240488 - 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0.2051647000E+01 0.6976844312E+00 D 1 - 1 0.5556710 1.0000000 +1 0.5556710000E+00 1.0000000 F 1 - 1 0.8000000 1.0000000 +1 0.8000000000E+00 1.0000000 NICKEL S 6 - 1 71396.3500000 1.753003E-03 - 2 10720.8400000 1.343122E-02 - 3 2442.1290000 6.627041E-02 - 4 688.4265000 2.302508E-01 - 5 220.6153000 4.790186E-01 - 6 75.3937300 3.523444E-01 +1 0.7139635000E+05 0.1753002902E-02 +2 0.1072084000E+05 0.1343121925E-01 +3 0.2442129000E+04 0.6627040631E-01 +4 0.6884265000E+03 0.2302507872E+00 +5 0.2206153000E+03 0.4790185733E+00 +6 0.7539373000E+02 0.3523443804E+00 S 6 - 1 1492.5320000 0.0023707 - 2 355.4013000 0.0316057 - 3 114.9534000 0.1266335 - 4 43.2204300 -0.0241704 - 5 17.5971000 -0.6187775 - 6 7.2577650 -0.4576770 -P 6 - 1 1492.5320000 0.0039676 - 2 355.4013000 0.0310948 - 3 114.9534000 0.1359517 - 4 43.2204300 0.3485136 - 5 17.5971000 0.4625498 - 6 7.2577650 0.2035186 +1 0.1492532000E+04 0.2370713841E-02 +2 0.3554013000E+03 0.3160565787E-01 +3 0.1149534000E+03 0.1266334915E+00 +4 0.4322043000E+02 -0.2417036837E-01 +5 0.1759710000E+02 -0.6187774584E+00 +6 0.7257765000E+01 -0.4576769692E+00 S 6 - 1 59.3526100 -0.0041620 - 2 20.0218100 0.0742511 - 3 8.6145610 0.2541360 - 4 3.6605310 -0.2903477 - 5 1.5281110 -0.7302121 - 6 0.6040570 -0.2076057 -P 6 - 1 59.3526100 -0.0074215 - 2 20.0218100 -0.0295341 - 3 8.6145610 0.0673185 - 4 3.6605310 0.4016660 - 5 1.5281110 0.4926623 - 6 0.6040570 0.1756893 +1 0.5935261000E+02 -0.4162002046E-02 +2 0.2002181000E+02 0.7425111082E-01 +3 0.8614561000E+01 0.2541360028E+00 +4 0.3660531000E+01 -0.2903477032E+00 +5 0.1528111000E+01 -0.7302121080E+00 +6 0.6040570000E+00 -0.2076057023E+00 S 3 - 1 2.3792760 0.0515789 - 2 0.8858390 0.2707611 - 3 0.1285290 -1.1247700 -P 3 - 1 2.3792760 -0.1887663 - 2 0.8858390 0.1015199 - 3 0.1285290 0.9790906 +1 0.2379276000E+01 0.5157890540E-01 +2 0.8858390000E+00 0.2707612333E+00 +3 0.1285290000E+00 -0.1124770554E+01 S 1 - 1 0.0451950 1.0000000 +1 0.4519500000E-01 0.1000000000E+01 +P 6 +1 0.1492532000E+04 0.3967554145E-02 +2 0.3554013000E+03 0.3109479114E-01 +3 0.1149534000E+03 0.1359517050E+00 +4 0.4322043000E+02 0.3485136127E+00 +5 0.1759710000E+02 0.4625498169E+00 +6 0.7257765000E+01 0.2035186074E+00 +P 6 +1 0.5935261000E+02 -0.7421451709E-02 +2 0.2002181000E+02 -0.2953409884E-01 +3 0.8614561000E+01 0.6731851736E-01 +4 0.3660531000E+01 0.4016659842E+00 +5 0.1528111000E+01 0.4926622807E+00 +6 0.6040570000E+00 0.1756892931E+00 +P 3 +1 0.2379276000E+01 -0.1887663036E+00 +2 0.8858390000E+00 0.1015199019E+00 +3 0.1285290000E+00 0.9790906185E+00 P 1 - 1 0.0451950 1.0000000 +1 0.4519500000E-01 0.1000000000E+01 D 3 - 1 28.1914700 9.098881E-02 - 2 7.5235840 3.958208E-01 - 3 2.2712280 6.947154E-01 +1 0.2819147000E+02 0.9098880504E-01 +2 0.7523584000E+01 0.3958207784E+00 +3 0.2271228000E+01 0.6947153621E+00 D 1 - 1 0.6116030 1.0000000 +1 0.6116030000E+00 1.0000000 F 1 - 1 0.8000000 1.0000000 +1 0.8000000000E+00 1.0000000 COPPER S 6 - 1 76794.3800000 1.748161E-03 - 2 11530.7000000 1.339602E-02 - 3 2626.5750000 6.610885E-02 - 4 740.4903000 2.298265E-01 - 5 237.3528000 4.787675E-01 - 6 81.1581800 3.530739E-01 +1 0.7679438000E+05 0.1748161083E-02 +2 0.1153070000E+05 0.1339602064E-01 +3 0.2626575000E+04 0.6610885315E-01 +4 0.7404903000E+03 0.2298265110E+00 +5 0.2373528000E+03 0.4787675228E+00 +6 0.8115818000E+02 0.3530739168E+00 S 6 - 1 1610.8140000 0.0023641 - 2 383.6367000 0.0315363 - 3 124.1733000 0.1269452 - 4 46.7467800 -0.0226284 - 5 19.0656900 -0.6192080 - 6 7.8715670 -0.4585393 -P 6 - 1 1610.8140000 0.0039633 - 2 383.6367000 0.0311022 - 3 124.1733000 0.1361350 - 4 46.7467800 0.3492914 - 5 19.0656900 0.4624780 - 6 7.8715670 0.2020102 +1 0.1610814000E+04 0.2364054998E-02 +2 0.3836367000E+03 0.3153634997E-01 +3 0.1241733000E+03 0.1269451999E+00 +4 0.4674678000E+02 -0.2262839998E-01 +5 0.1906569000E+02 -0.6192079994E+00 +6 0.7871567000E+01 -0.4585392996E+00 S 6 - 1 64.4573200 -0.0043311 - 2 21.8521200 0.0741231 - 3 9.4053430 0.2542108 - 4 3.9991680 -0.2874843 - 5 1.6702970 -0.7291436 - 6 0.6596270 -0.2113951 -P 6 - 1 64.4573200 -0.0075237 - 2 21.8521200 -0.0297569 - 3 9.4053430 0.0684965 - 4 3.9991680 0.4027141 - 5 1.6702970 0.4908490 - 6 0.6596270 0.1759268 +1 0.6445732000E+02 -0.4331075387E-02 +2 0.2185212000E+02 0.7412307662E-01 +3 0.9405343000E+01 0.2542108227E+00 +4 0.3999168000E+01 -0.2874843257E+00 +5 0.1670297000E+01 -0.7291436651E+00 +6 0.6596270000E+00 -0.2113951189E+00 S 3 - 1 2.6000880 0.0502758 - 2 0.9630940 0.2650040 - 3 0.1361610 -1.1201550 -P 3 - 1 2.6000880 -0.1702911 - 2 0.9630940 0.0931013 - 3 0.1361610 0.9814336 +1 0.2600088000E+01 0.5027577003E-01 +2 0.9630940000E+00 0.2650040002E+00 +3 0.1361610000E+00 -0.1120155001E+01 S 1 - 1 0.0473320 1.0000000 +1 0.4733200000E-01 0.1000000000E+01 +P 6 +1 0.1610814000E+04 0.3963306847E-02 +2 0.3836367000E+03 0.3110222880E-01 +3 0.1241733000E+03 0.1361349948E+00 +4 0.4674678000E+02 0.3492913866E+00 +5 0.1906569000E+02 0.4624779822E+00 +6 0.7871567000E+01 0.2020101922E+00 +P 6 +1 0.6445732000E+02 -0.7523724515E-02 +2 0.2185212000E+02 -0.2975686808E-01 +3 0.9405343000E+01 0.6849653559E-01 +4 0.3999168000E+01 0.4027140741E+00 +5 0.1670297000E+01 0.4908489684E+00 +6 0.6596270000E+00 0.1759267887E+00 +P 3 +1 0.2600088000E+01 -0.1702910950E+00 +2 0.9630940000E+00 0.9310132728E-01 +3 0.1361610000E+00 0.9814335714E+00 P 1 - 1 0.0473320 1.0000000 +1 0.4733200000E-01 0.1000000000E+01 D 3 - 1 30.8534100 9.199905E-02 - 2 8.2649850 3.985021E-01 - 3 2.4953320 6.917897E-01 +1 0.3085341000E+02 0.9199905385E-01 +2 0.8264985000E+01 0.3985021167E+00 +3 0.2495332000E+01 0.6917897289E+00 D 1 - 1 0.6676580 1.0000000 +1 0.6676580000E+00 1.0000000 F 1 - 1 0.8000000 1.0000000 +1 0.8000000000E+00 1.0000000 ZINC S 6 - 1 82400.9400000 1.743329E-03 - 2 12372.5500000 1.335966E-02 - 3 2818.3510000 6.594365E-02 - 4 794.5717000 2.294151E-01 - 5 254.7232000 4.785453E-01 - 6 87.1388000 3.537753E-01 +1 0.8240094000E+05 0.1743328988E-02 +2 0.1237255000E+05 0.1335965991E-01 +3 0.2818351000E+04 0.6594364956E-01 +4 0.7945717000E+03 0.2294150985E+00 +5 0.2547232000E+03 0.4785452968E+00 +6 0.8713880000E+02 0.3537752977E+00 S 6 - 1 1732.5690000 0.0023615 - 2 412.7149000 0.0315018 - 3 133.6780000 0.1272774 - 4 50.3858500 -0.0214593 - 5 20.5835800 -0.6197652 - 6 8.5059400 -0.4590180 -P 6 - 1 1732.5690000 0.0039631 - 2 412.7149000 0.0311341 - 3 133.6780000 0.1363931 - 4 50.3858500 0.3501266 - 5 20.5835800 0.4623179 - 6 8.5059400 0.2004995 +1 0.1732569000E+04 0.2361459089E-02 +2 0.4127149000E+03 0.3150177119E-01 +3 0.1336780000E+03 0.1272774048E+00 +4 0.5038585000E+02 -0.2145928081E-01 +5 0.2058358000E+02 -0.6197652235E+00 +6 0.8505940000E+01 -0.4590180174E+00 S 6 - 1 69.3649200 -0.0044401 - 2 23.6208200 0.0750525 - 3 10.1847100 0.2533111 - 4 4.3340820 -0.2881897 - 5 1.8109180 -0.7267052 - 6 0.7148410 -0.2133439 -P 6 - 1 69.3649200 -0.0076893 - 2 23.6208200 -0.0299798 - 3 10.1847100 0.0708241 - 4 4.3340820 0.4046141 - 5 1.8109180 0.4882325 - 6 0.7148410 0.1751970 +1 0.6936492000E+02 -0.4440098182E-02 +2 0.2362082000E+02 0.7505253308E-01 +3 0.1018471000E+02 0.2533111104E+00 +4 0.4334082000E+01 -0.2881897118E+00 +5 0.1810918000E+01 -0.7267052298E+00 +6 0.7148410000E+00 -0.2133439088E+00 S 3 - 1 2.8238420 0.0489854 - 2 1.0395430 0.2592793 - 3 0.1432640 -1.1157110 -P 3 - 1 2.8238420 -0.1586763 - 2 1.0395430 0.0837933 - 3 0.1432640 0.9840547 +1 0.2823842000E+01 0.4898545031E-01 +2 0.1039543000E+01 0.2592794075E+00 +3 0.1432640000E+00 -0.1115711463E+01 S 1 - 1 0.0492960 1.0000000 +1 0.4929600000E-01 0.1000000000E+01 +P 6 +1 0.1732569000E+04 0.3963125053E-02 +2 0.4127149000E+03 0.3113411042E-01 +3 0.1336780000E+03 0.1363931018E+00 +4 0.5038585000E+02 0.3501266047E+00 +5 0.2058358000E+02 0.4623179062E+00 +6 0.8505940000E+01 0.2004995027E+00 +P 6 +1 0.6936492000E+02 -0.7689261805E-02 +2 0.2362082000E+02 -0.2997981924E-01 +3 0.1018471000E+02 0.7082410821E-01 +4 0.4334082000E+01 0.4046140897E+00 +5 0.1810918000E+01 0.4882324876E+00 +6 0.7148410000E+00 0.1751969956E+00 +P 3 +1 0.2823842000E+01 -0.1586762981E+00 +2 0.1039543000E+01 0.8379326898E-01 +3 0.1432640000E+00 0.9840546881E+00 P 1 - 1 0.0492960 1.0000000 +1 0.4929600000E-01 0.1000000000E+01 D 3 - 1 33.7076400 9.262648E-02 - 2 9.0611060 4.002980E-01 - 3 2.7383830 6.896608E-01 +1 0.3370764000E+02 0.9262647815E-01 +2 0.9061106000E+01 0.4002979920E+00 +3 0.2738383000E+01 0.6896607863E+00 D 1 - 1 0.7302940 1.0000000 +1 0.7302940000E+00 1.0000000 F 1 - 1 0.8000000 1.0000000 +1 0.8000000000E+00 1.0000000 +GALLIUM +S 6 +1 0.8828461000E+05 0.1736921000E-02 +2 0.1325606000E+05 0.1331136000E-01 +3 0.3019649000E+04 0.6571709000E-01 +4 0.8514222000E+03 0.2287932000E+00 +5 0.2729997000E+03 0.4781507000E+00 +6 0.9342593000E+02 0.3549154000E+00 +S 6 +1 0.1877680000E+04 0.2316733000E-02 +2 0.4474374000E+03 0.3090570000E-01 +3 0.1451401000E+03 0.1264173000E+00 +4 0.5484977000E+02 -0.1429714000E-01 +5 0.2244351000E+02 -0.6132855000E+00 +6 0.9286622000E+01 -0.4703598000E+00 +S 6 +1 0.8005681000E+02 -0.5056378000E-02 +2 0.2757856000E+02 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: ANO-RCC +! Description: Full ANO-RCC basis +! Role: orbital +! Version: 1 (Data from OpenMolCAS) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN S 8 - 1 188.6144500000 0.00096385 - 2 28.2765960000 0.00749196 - 3 6.4248300000 0.03759541 - 4 1.8150410000 0.14339498 - 5 0.5910630000 0.34863630 - 6 0.2121490000 0.43829736 - 7 0.0798910000 0.16510661 - 8 0.0279620000 0.02102287 +1 188.61445 .00096385 +2 28.276596 .00749196 +3 6.4248300 .03759541 +4 1.8150410 .14339498 +5 .59106300 .34863630 +6 .21214900 .43829736 +7 .07989100 .16510661 +8 .02796200 .02102287 S 8 - 1 188.6144500000 -0.0013119 - 2 28.2765960000 -0.0103451 - 3 6.4248300000 -0.0504953 - 4 1.8150410000 -0.2073855 - 5 0.5910630000 -0.4350885 - 6 0.2121490000 -0.0247297 - 7 0.0798910000 0.32252599 - 8 0.0279620000 0.70727538 +1 188.61445 -.0013119 +2 28.276596 -.0103451 +3 6.4248300 -.0504953 +4 1.8150410 -.2073855 +5 .59106300 -.4350885 +6 .21214900 -.0247297 +7 .07989100 .32252599 +8 .02796200 .70727538 S 8 - 1 188.6144500000 0.00242240 - 2 28.2765960000 0.02033817 - 3 6.4248300000 0.08963935 - 4 1.8150410000 0.44229071 - 5 0.5910630000 0.57571439 - 6 0.2121490000 -0.9802890 - 7 0.0798910000 -0.6721538 - 8 0.0279620000 1.1417685 +1 188.61445 .00242240 +2 28.276596 .02033817 +3 6.4248300 .08963935 +4 1.8150410 .44229071 +5 .59106300 .57571439 +6 .21214900 -.9802890 +7 .07989100 -.6721538 +8 .02796200 1.1417685 S 8 - 1 188.6144500000 -0.0115701 - 2 28.2765960000 -0.0837154 - 3 6.4248300000 -0.4451663 - 4 1.8150410000 -1.1462710 - 5 0.5910630000 2.5031871 - 6 0.2121490000 -1.5828490 - 7 0.0798910000 0.03096569 - 8 0.0279620000 0.30862864 +1 188.61445 -.0115701 +2 28.276596 -.0837154 +3 6.4248300 -.4451663 +4 1.8150410 -1.146271 +5 .59106300 2.5031871 +6 .21214900 -1.582849 +7 .07989100 .03096569 +8 .02796200 .30862864 S 8 - 1 188.6144500000 0.01478099 - 2 28.2765960000 0.09403187 - 3 6.4248300000 0.53618016 - 4 1.8150410000 -0.6089639 - 5 0.5910630000 -1.1148890 - 6 0.2121490000 3.4820812 - 7 0.0798910000 -3.7625390 - 8 0.0279620000 1.6766932 +1 188.61445 .01478099 +2 28.276596 .09403187 +3 6.4248300 .53618016 +4 1.8150410 -.6089639 +5 .59106300 -1.114889 +6 .21214900 3.4820812 +7 .07989100 -3.762539 +8 .02796200 1.6766932 S 8 - 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1 1.8133330000 1.0000000 +1 1.813333 1.0000000 F 1 - 1 0.7253330000 1.0000000 +1 0.725333 1.0000000 LITHIUM S 14 - 1 9497.9344000000 0.00009669 - 2 1416.8112000000 0.00060871 - 3 321.4599400000 0.00310152 - 4 91.1241630000 0.01266905 - 5 29.9998910000 0.04248013 - 6 11.0176310000 0.11501833 - 7 4.3728010000 0.23986501 - 8 1.8312560000 0.35843001 - 9 0.8022610000 0.30485278 - 10 0.3626480000 0.08824262 - 11 0.1139950000 -0.00084459 - 12 0.0512370000 -0.00794396 - 13 0.0224680000 -0.00376442 - 14 0.0078600000 -0.00008869 +1 9497.9344 0.00009669 +2 1416.8112 0.00060871 +3 321.45994 0.00310152 +4 91.124163 0.01266905 +5 29.999891 0.04248013 +6 11.017631 0.11501833 +7 4.3728010 0.23986501 +8 1.8312560 0.35843001 +9 .80226100 0.30485278 +10 .36264800 0.08824262 +11 .11399500 -0.00084459 +12 .05123700 -0.00794396 +13 .02246800 -0.00376442 +14 .00786000 -0.00008869 S 14 - 1 9497.9344000000 -0.00001245 - 2 1416.8112000000 -0.00007839 - 3 321.4599400000 -0.00040071 - 4 91.1241630000 -0.00164525 - 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1 50557.5010000 0.0001059789 - 2 7524.7856000 0.0005000146 - 3 1694.3276000 0.0022900300 - 4 472.8227900 0.0095150376 - 5 151.7107500 0.0330270816 - 6 53.9187460 0.1002478805 - 7 20.6593110 0.2221842219 - 8 8.3839760 0.3220864618 - 9 3.5770150 0.2408948842 - 10 1.5471180 -2.8745692198 - 11 0.61301300 3.7177783169 - 12 0.24606800 -1.7961600650 - 13 0.09908700 -0.5562529043 - 14 0.03468000 0.9636896239 +1 50557.501 0.0001059789 +2 7524.7856 0.0005000146 +3 1694.3276 0.0022900300 +4 472.82279 0.0095150376 +5 151.71075 0.0330270816 +6 53.918746 0.1002478805 +7 20.659311 0.2221842219 +8 8.3839760 0.3220864618 +9 3.5770150 0.2408948842 +10 1.5471180 -2.8745692198 +11 .61301300 3.7177783169 +12 .24606800 -1.7961600650 +13 .09908700 -0.5562529043 +14 .03468000 0.9636896239 S 14 - 1 50557.5010000 -0.0002337223 - 2 7524.7856000 -0.0011546472 - 3 1694.3276000 -0.0048180306 - 4 472.8227900 -0.0225496690 - 5 151.7107500 -0.0639828310 - 6 53.9187460 -0.2286084574 - 7 20.6593110 -0.2557490777 - 8 8.3839760 -0.5242019365 - 9 3.5770150 2.0689771252 - 10 1.5471180 -1.1259055404 - 11 0.61301300 -1.5234592048 - 12 0.24606800 3.6308337827 - 13 0.09908700 -3.6682141859 - 14 0.03468000 1.7535197766 +1 50557.501 -0.0002337223 +2 7524.7856 -0.0011546472 +3 1694.3276 -0.0048180306 +4 472.82279 -0.0225496690 +5 151.71075 -0.0639828310 +6 53.918746 -0.2286084574 +7 20.659311 -0.2557490777 +8 8.3839760 -0.5242019365 +9 3.5770150 2.0689771252 +10 1.5471180 -1.1259055404 +11 .61301300 -1.5234592048 +12 .24606800 3.6308337827 +13 .09908700 -3.6682141859 +14 .03468000 1.7535197766 S 14 - 1 50557.5010000 0.0003415578 - 2 7524.7856000 0.0015697366 - 3 1694.3276000 0.0074831115 - 4 472.8227900 0.0290165926 - 5 151.7107500 0.1056576253 - 6 53.9187460 0.2681028330 - 7 20.6593110 0.5135966936 - 8 8.3839760 -0.1021184467 - 9 3.5770150 -3.0729237930 - 10 1.5471180 5.6454932531 - 11 0.61301300 -6.1962604440 - 12 0.24606800 5.4968144267 - 13 0.09908700 -3.5909939703 - 14 0.03468000 1.3356713112 +1 50557.501 0.0003415578 +2 7524.7856 0.0015697366 +3 1694.3276 0.0074831115 +4 472.82279 0.0290165926 +5 151.71075 0.1056576253 +6 53.918746 0.2681028330 +7 20.659311 0.5135966936 +8 8.3839760 -0.1021184467 +9 3.5770150 -3.0729237930 +10 1.5471180 5.6454932531 +11 .61301300 -6.1962604440 +12 .24606800 5.4968144267 +13 .09908700 -3.5909939703 +14 .03468000 1.3356713112 S 14 - 1 50557.5010000 -0.0006400206 - 2 7524.7856000 -0.0024479036 - 3 1694.3276000 -0.0159523501 - 4 472.8227900 -0.0372785972 - 5 151.7107500 -0.2506200965 - 6 53.9187460 -0.1791819195 - 7 20.6593110 -1.5772268037 - 8 8.3839760 5.7184285569 - 9 3.5770150 -8.2164445667 - 10 1.5471180 7.1132676158 - 11 0.61301300 -4.7193061493 - 12 0.24606800 2.8900008029 - 13 0.09908700 -1.3932172689 - 14 0.03468000 0.3911167762 +1 50557.501 -0.0006400206 +2 7524.7856 -0.0024479036 +3 1694.3276 -0.0159523501 +4 472.82279 -0.0372785972 +5 151.71075 -0.2506200965 +6 53.918746 -0.1791819195 +7 20.659311 -1.5772268037 +8 8.3839760 5.7184285569 +9 3.5770150 -8.2164445667 +10 1.5471180 7.1132676158 +11 .61301300 -4.7193061493 +12 .24606800 2.8900008029 +13 .09908700 -1.3932172689 +14 .03468000 0.3911167762 P 9 - 1 83.3331550 0.0013446560 - 2 19.5576110 0.0102355550 - 3 6.0803650 0.0452006710 - 4 2.1793170 0.1410756198 - 5 0.86515000 0.3047388085 - 6 0.36194400 0.3995281011 - 7 0.15474000 0.2719163432 - 8 0.06542900 0.0585766933 - 9 0.02290000 -0.0001263813 +1 83.333155 0.0013446560 +2 19.557611 0.0102355550 +3 6.0803650 0.0452006710 +4 2.1793170 0.1410756198 +5 .86515000 0.3047388085 +6 .36194400 0.3995281011 +7 .15474000 0.2719163432 +8 .06542900 0.0585766933 +9 .02290000 -0.0001263813 P 9 - 1 83.3331550 -0.0017715885 - 2 19.5576110 -0.0145621810 - 3 6.0803650 -0.0574573357 - 4 2.1793170 -0.2126582848 - 5 0.86515000 -0.5271712924 - 6 0.36194400 -0.0929697730 - 7 0.15474000 0.6630031669 - 8 0.06542900 0.3360877793 - 9 0.02290000 0.0054695244 +1 83.333155 -0.0017715885 +2 19.557611 -0.0145621810 +3 6.0803650 -0.0574573357 +4 2.1793170 -0.2126582848 +5 .86515000 -0.5271712924 +6 .36194400 -0.0929697730 +7 .15474000 0.6630031669 +8 .06542900 0.3360877793 +9 .02290000 0.0054695244 P 9 - 1 83.3331550 0.0037861905 - 2 19.5576110 0.0363883533 - 3 6.0803650 0.1506435667 - 4 2.1793170 0.6668914580 - 5 0.86515000 0.1737240264 - 6 0.36194400 -1.2802244007 - 7 0.15474000 0.3963864423 - 8 0.06542900 0.5244641843 - 9 0.02290000 0.0062295092 +1 83.333155 0.0037861905 +2 19.557611 0.0363883533 +3 6.0803650 0.1506435667 +4 2.1793170 0.6668914580 +5 .86515000 0.1737240264 +6 .36194400 -1.2802244007 +7 .15474000 0.3963864423 +8 .06542900 0.5244641843 +9 .02290000 0.0062295092 P 9 - 1 83.3331550 -0.0067096998 - 2 19.5576110 -0.0438742624 - 3 6.0803650 -0.3529508598 - 4 2.1793170 -0.8475388374 - 5 0.86515000 1.8580484727 - 6 0.36194400 -0.9137409185 - 7 0.15474000 -0.7767580357 - 8 0.06542900 0.9862380406 - 9 0.02290000 0.0139706728 +1 83.333155 -0.0067096998 +2 19.557611 -0.0438742624 +3 6.0803650 -0.3529508598 +4 2.1793170 -0.8475388374 +5 .86515000 1.8580484727 +6 .36194400 -0.9137409185 +7 .15474000 -0.7767580357 +8 .06542900 0.9862380406 +9 .02290000 0.0139706728 P 9 - 1 83.3331550 0.0160325983 - 2 19.5576110 0.0186258711 - 3 6.0803650 0.9038907240 - 4 2.1793170 -0.6624490157 - 5 0.86515000 -0.9421602177 - 6 0.36194400 2.6278069489 - 7 0.15474000 -2.9682072978 - 8 0.06542900 1.5756401971 - 9 0.02290000 -0.0250513272 +1 83.333155 0.0160325983 +2 19.557611 0.0186258711 +3 6.0803650 0.9038907240 +4 2.1793170 -0.6624490157 +5 .86515000 -0.9421602177 +6 .36194400 2.6278069489 +7 .15474000 -2.9682072978 +8 .06542900 1.5756401971 +9 .02290000 -0.0250513272 P 9 - 1 83.3331550 -0.0256777099 - 2 19.5576110 -0.0576281761 - 3 6.0803650 -1.3169923219 - 4 2.1793170 2.7769648377 - 5 0.86515000 -3.4573972441 - 6 0.36194400 3.1734295563 - 7 0.15474000 -1.9856313522 - 8 0.06542900 0.4403392280 - 9 0.02290000 0.3974795511 +1 83.333155 -0.0256777099 +2 19.557611 -0.0576281761 +3 6.0803650 -1.3169923219 +4 2.1793170 2.7769648377 +5 .86515000 -3.4573972441 +6 .36194400 3.1734295563 +7 .15474000 -1.9856313522 +8 .06542900 0.4403392280 +9 .02290000 0.3974795511 P 9 - 1 83.3331550 0.0011923578 - 2 19.5576110 0.0331246853 - 3 6.0803650 0.4053865450 - 4 2.1793170 -1.0231532583 - 5 0.86515000 1.7008746894 - 6 0.36194400 -2.4415135044 - 7 0.15474000 3.0465039841 - 8 0.06542900 -2.8927459674 - 9 0.02290000 1.7535665865 +1 83.333155 0.0011923578 +2 19.557611 0.0331246853 +3 6.0803650 0.4053865450 +4 2.1793170 -1.0231532583 +5 .86515000 1.7008746894 +6 .36194400 -2.4415135044 +7 .15474000 3.0465039841 +8 .06542900 -2.8927459674 +9 .02290000 1.7535665865 P 9 - 1 83.3331550 -0.1271056369 - 2 19.5576110 -1.4204789704 - 3 6.0803650 1.8981106324 - 4 2.1793170 -1.6939507041 - 5 0.86515000 1.3520106188 - 6 0.36194400 -0.9820831024 - 7 0.15474000 0.6117405307 - 8 0.06542900 -0.2806072579 - 9 0.02290000 0.0702228828 +1 83.333155 -0.1271056369 +2 19.557611 -1.4204789704 +3 6.0803650 1.8981106324 +4 2.1793170 -1.6939507041 +5 .86515000 1.3520106188 +6 .36194400 -0.9820831024 +7 .15474000 0.6117405307 +8 .06542900 -0.2806072579 +9 .02290000 0.0702228828 D 4 - 1 1.9000000 0.1424518048 - 2 0.66500000 0.5591973019 - 3 0.23275000 0.4430004380 - 4 0.08146300 0.0410665370 +1 1.9000000 0.1424518048 +2 .66500000 0.5591973019 +3 .23275000 0.4430004380 +4 .08146300 0.0410665370 D 4 - 1 1.9000000 -0.4383799723 - 2 0.66500000 -0.5926781395 - 3 0.23275000 0.8672435762 - 4 0.08146300 0.1701714938 +1 1.9000000 -0.4383799723 +2 .66500000 -0.5926781395 +3 .23275000 0.8672435762 +4 .08146300 0.1701714938 D 4 - 1 1.9000000 1.1665506082 - 2 0.66500000 -1.1805431636 - 3 0.23275000 0.2758232149 - 4 0.08146300 0.4452547223 +1 1.9000000 1.1665506082 +2 .66500000 -1.1805431636 +3 .23275000 0.2758232149 +4 .08146300 0.4452547223 D 4 - 1 1.9000000 -0.6029804689 - 2 0.66500000 1.1860981635 - 3 0.23275000 -1.5620697905 - 4 0.08146300 1.3069103936 +1 1.9000000 -0.6029804689 +2 .66500000 1.1860981635 +3 .23275000 -1.5620697905 +4 .08146300 1.3069103936 F 3 - 1 1.2500000 0.3217598929 - 2 0.50000000 0.5894204460 - 3 0.20000000 0.2711660139 +1 1.2500000 0.3217598929 +2 .50000000 0.5894204460 +3 .20000000 0.2711660139 F 3 - 1 1.2500000 -0.7955719786 - 2 0.50000000 0.0506528708 - 3 0.20000000 0.7726058303 +1 1.2500000 -0.7955719786 +2 .50000000 0.0506528708 +3 .20000000 0.7726058303 F 3 - 1 1.2500000 1.0846656765 - 2 0.50000000 -1.6528938208 - 3 0.20000000 1.1146806966 +1 1.2500000 1.0846656765 +2 .50000000 -1.6528938208 +3 .20000000 1.1146806966 G 2 - 1 0.6250000 0.9627951097 - 2 0.2500000 0.0626980518 +1 0.625000 0.9627951097 +2 0.250000 0.0626980518 G 2 - 1 0.6250000 -0.7483859121 - 2 0.2500000 1.2178361347 +1 0.625000 -0.7483859121 +2 0.250000 1.2178361347 NITROGEN S 14 - 1 74761.7150000000 0.00011826 - 2 11123.6540000000 0.00051729 - 3 2512.6857000000 0.00226666 - 4 703.7772900000 0.00914529 - 5 225.4787900000 0.03239343 - 6 79.6158100000 0.09770793 - 7 30.2372830000 0.23170368 - 8 12.2636220000 0.37688989 - 9 5.2650860000 0.31774207 - 10 2.3334710000 0.08211309 - 11 0.9018560000 0.00331209 - 12 0.3583360000 0.00372082 - 13 0.1410930000 0.00316542 - 14 0.0493830000 0.00045958 +1 74761.715 0.00011826 +2 11123.654 0.00051729 +3 2512.6857 0.00226666 +4 703.77729 0.00914529 +5 225.47879 0.03239343 +6 79.615810 0.09770793 +7 30.237283 0.23170368 +8 12.263622 0.37688989 +9 5.2650860 0.31774207 +10 2.3334710 0.08211309 +11 .90185600 0.00331209 +12 .35833600 0.00372082 +13 .14109300 0.00316542 +14 .04938300 0.00045958 S 14 - 1 74761.7150000000 -0.00002707 - 2 11123.6540000000 -0.00011837 - 3 2512.6857000000 -0.00052038 - 4 703.7772900000 -0.00210293 - 5 225.4787900000 -0.00756820 - 6 79.6158100000 -0.02346767 - 7 30.2372830000 -0.06042901 - 8 12.2636220000 -0.11705491 - 9 5.2650860000 -0.15553215 - 10 2.3334710000 -0.02468935 - 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4 18.0009550000 0.09440931 - 5 7.1146607000 0.24158128 - 6 2.8630240000 0.38736461 - 7 1.1640185000 0.35599535 - 8 0.4763047000 0.12251693 - 9 0.1957356000 0.00330916 - 10 0.0806783000 0.00227451 - 11 0.0333266000 -0.00089923 - 12 0.0133306000 0.00028900 +1 557.13078 0.00086768 +2 135.48388 0.00602367 +3 47.212958 0.02608289 +4 18.000955 0.09440931 +5 7.1146607 0.24158128 +6 2.8630240 0.38736461 +7 1.1640185 0.35599535 +8 .47630470 0.12251693 +9 .19573560 0.00330916 +10 .08067830 0.00227451 +11 .03332660 -0.00089923 +12 .01333060 0.00028900 P 12 - 1 557.1307800000 -0.00016288 - 2 135.4838800000 -0.00112729 - 3 47.2129580000 -0.00494878 - 4 18.0009550000 -0.01815944 - 5 7.1146607000 -0.04827360 - 6 2.8630240000 -0.07304595 - 7 1.1640185000 -0.06664428 - 8 0.4763047000 -0.01112804 - 9 0.1957356000 0.26406436 - 10 0.0806783000 0.54465289 - 11 0.0333266000 0.29946056 - 12 0.0133306000 0.01555516 +1 557.13078 -0.00016288 +2 135.48388 -0.00112729 +3 47.212958 -0.00494878 +4 18.000955 -0.01815944 +5 7.1146607 -0.04827360 +6 2.8630240 -0.07304595 +7 1.1640185 -0.06664428 +8 .47630470 -0.01112804 +9 .19573560 0.26406436 +10 .08067830 0.54465289 +11 .03332660 0.29946056 +12 .01333060 0.01555516 P 12 - 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1 5181.1570000000 0.00034114 - 2 1227.4610000000 0.00201690 - 3 398.2712000000 0.01157828 - 4 151.5867000000 0.04504522 - 5 63.6963300000 0.19047364 - 6 28.5473300000 0.30363463 - 7 13.2612900000 0.39864634 - 8 6.3103520000 -3.06696245 - 9 2.9518750000 5.36665894 - 10 1.3653700000 -5.92291665 - 11 0.6114150000 5.06123786 - 12 0.2525480000 -3.84669989 - 13 0.1010190000 2.80018508 - 14 0.0404080000 -1.69279370 - 15 0.0161630000 0.57379603 +1 5181.157 0.00034114 +2 1227.461 0.00201690 +3 398.2712 0.01157828 +4 151.5867 0.04504522 +5 63.69633 0.19047364 +6 28.54733 0.30363463 +7 13.26129 0.39864634 +8 6.310352 -3.06696245 +9 2.951875 5.36665894 +10 1.365370 -5.92291665 +11 0.611415 5.06123786 +12 0.252548 -3.84669989 +13 0.101019 2.80018508 +14 0.040408 -1.69279370 +15 0.016163 0.57379603 D 10 - 1 134.3565000000 0.00089896 - 2 40.0418900000 0.00723903 - 3 15.1297600000 0.03124217 - 4 6.2769900000 0.09363171 - 5 2.7814100000 0.20443835 - 6 1.2536020000 0.30664412 - 7 0.5574050000 0.33210953 - 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4 6.2769900000 0.81978278 - 5 2.7814100000 -0.99677646 - 6 1.2536020000 -0.19424181 - 7 0.5574050000 1.30911971 - 8 0.2397590000 -1.22106613 - 9 0.0952870000 0.14358484 - 10 0.0381150000 0.53818751 +1 134.3565 0.00446721 +2 40.04189 0.05623668 +3 15.12976 0.17623704 +4 6.276990 0.81978278 +5 2.781410 -0.99677646 +6 1.253602 -0.19424181 +7 0.557405 1.30911971 +8 0.239759 -1.22106613 +9 0.095287 0.14358484 +10 0.038115 0.53818751 D 10 - 1 134.3565000000 -0.01015974 - 2 40.0418900000 -0.06550602 - 3 15.1297600000 -0.33248418 - 4 6.2769900000 -0.65971075 - 5 2.7814100000 1.94472379 - 6 1.2536020000 -2.27438937 - 7 0.5574050000 1.52099127 - 8 0.2397590000 -0.21100101 - 9 0.0952870000 -0.83607517 - 10 0.0381150000 0.87469937 +1 134.3565 -0.01015974 +2 40.04189 -0.06550602 +3 15.12976 -0.33248418 +4 6.276990 -0.65971075 +5 2.781410 1.94472379 +6 1.253602 -2.27438937 +7 0.557405 1.52099127 +8 0.239759 -0.21100101 +9 0.095287 -0.83607517 +10 0.038115 0.87469937 D 10 - 1 134.3565000000 0.02050557 - 2 40.0418900000 0.04465908 - 3 15.1297600000 0.65086305 - 4 6.2769900000 -0.56089879 - 5 2.7814100000 -0.42894253 - 6 1.2536020000 1.59756568 - 7 0.5574050000 -2.35856543 - 8 0.2397590000 2.46689460 - 9 0.0952870000 -2.07764140 - 10 0.0381150000 1.16368538 +1 134.3565 0.02050557 +2 40.04189 0.04465908 +3 15.12976 0.65086305 +4 6.276990 -0.56089879 +5 2.781410 -0.42894253 +6 1.253602 1.59756568 +7 0.557405 -2.35856543 +8 0.239759 2.46689460 +9 0.095287 -2.07764140 +10 0.038115 1.16368538 D 10 - 1 134.3565000000 -0.04658914 - 2 40.0418900000 -0.30913607 - 3 15.1297600000 -1.09140076 - 4 6.2769900000 2.45039984 - 5 2.7814100000 -2.87610669 - 6 1.2536020000 2.61227088 - 7 0.5574050000 -2.06416011 - 8 0.2397590000 1.44821722 - 9 0.0952870000 -0.91194908 - 10 0.0381150000 0.42140392 +1 134.3565 -0.04658914 +2 40.04189 -0.30913607 +3 15.12976 -1.09140076 +4 6.276990 2.45039984 +5 2.781410 -2.87610669 +6 1.253602 2.61227088 +7 0.557405 -2.06416011 +8 0.239759 1.44821722 +9 0.095287 -0.91194908 +10 0.038115 0.42140392 F 6 - 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2 2.5064000000 -0.47818304 - 3 0.9851000000 0.53793624 - 4 0.3872000000 0.47037927 +1 6.3768 -0.40236980 +2 2.5064 -0.47818304 +3 .9851 0.53793624 +4 .3872 0.47037927 G 4 - 1 6.3768000000 0.79602526 - 2 2.5064000000 -0.39895831 - 3 0.9851000000 -0.53073093 - 4 0.3872000000 0.84156518 +1 6.3768 0.79602526 +2 2.5064 -0.39895831 +3 .9851 -0.53073093 +4 .3872 0.84156518 G 4 - 1 6.3768000000 -0.88955378 - 2 2.5064000000 1.33877617 - 3 0.9851000000 -1.33361119 - 4 0.3872000000 0.81446899 +1 6.3768 -0.88955378 +2 2.5064 1.33877617 +3 .9851 -1.33361119 +4 .3872 0.81446899 H 2 - 1 3.1330000000 0.74464628 - 2 1.2313000000 0.39027080 +1 3.1330 0.74464628 +2 1.2313 0.39027080 H 2 - 1 3.1330000000 -0.88701714 - 2 1.2313000000 1.09040643 +1 3.1330 -0.88701714 +2 1.2313 1.09040643 COBALT S 21 - 1 4676708.0000000000 0.00015730 - 2 700317.2000000000 0.00045494 - 3 159373.0000000000 0.00124902 - 4 45140.6700000000 0.00321880 - 5 14725.7500000000 0.00830870 - 6 5315.4480000000 0.02155941 - 7 2072.4980000000 0.05488606 - 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4 45140.6700000000 -0.00100372 - 5 14725.7500000000 -0.00260667 - 6 5315.4480000000 -0.00684389 - 7 2072.4980000000 -0.01785742 - 8 858.8231000000 -0.04402728 - 9 373.6437000000 -0.09647270 - 10 168.9682000000 -0.17074042 - 11 78.3197100000 -0.18538837 - 12 35.5372400000 0.05907383 - 13 17.0473500000 0.52366244 - 14 8.1755340000 0.49125823 - 15 3.6115780000 0.08562237 - 16 1.6974680000 -0.00202076 - 17 0.7436360000 0.00200121 - 18 0.1583250000 -0.00046207 - 19 0.0750090000 0.00041606 - 20 0.0330930000 -0.00021316 - 21 0.0132370000 0.00005573 +1 4676708. -0.00004875 +2 700317.2 -0.00014115 +3 159373.0 -0.00038821 +4 45140.67 -0.00100372 +5 14725.75 -0.00260667 +6 5315.448 -0.00684389 +7 2072.498 -0.01785742 +8 858.8231 -0.04402728 +9 373.6437 -0.09647270 +10 168.9682 -0.17074042 +11 78.31971 -0.18538837 +12 35.53724 0.05907383 +13 17.04735 0.52366244 +14 8.175534 0.49125823 +15 3.611578 0.08562237 +16 1.697468 -0.00202076 +17 0.743636 0.00200121 +18 0.158325 -0.00046207 +19 0.075009 0.00041606 +20 0.033093 -0.00021316 +21 0.013237 0.00005573 S 21 - 1 4676708.0000000000 0.00001817 - 2 700317.2000000000 0.00005261 - 3 159373.0000000000 0.00014469 - 4 45140.6700000000 0.00037442 - 5 14725.7500000000 0.00097222 - 6 5315.4480000000 0.00255965 - 7 2072.4980000000 0.00668606 - 8 858.8231000000 0.01663101 - 9 373.6437000000 0.03682776 - 10 168.9682000000 0.06746926 - 11 78.3197100000 0.07650934 - 12 35.5372400000 -0.02665535 - 13 17.0473500000 -0.31787464 - 14 8.1755340000 -0.44983154 - 15 3.6115780000 0.15849826 - 16 1.6974680000 0.72538767 - 17 0.7436360000 0.38065195 - 18 0.1583250000 0.01748221 - 19 0.0750090000 -0.00904241 - 20 0.0330930000 0.00418349 - 21 0.0132370000 -0.00108815 +1 4676708. 0.00001817 +2 700317.2 0.00005261 +3 159373.0 0.00014469 +4 45140.67 0.00037442 +5 14725.75 0.00097222 +6 5315.448 0.00255965 +7 2072.498 0.00668606 +8 858.8231 0.01663101 +9 373.6437 0.03682776 +10 168.9682 0.06746926 +11 78.31971 0.07650934 +12 35.53724 -0.02665535 +13 17.04735 -0.31787464 +14 8.175534 -0.44983154 +15 3.611578 0.15849826 +16 1.697468 0.72538767 +17 0.743636 0.38065195 +18 0.158325 0.01748221 +19 0.075009 -0.00904241 +20 0.033093 0.00418349 +21 0.013237 -0.00108815 S 21 - 1 4676708.0000000000 -0.00000373 - 2 700317.2000000000 -0.00001081 - 3 159373.0000000000 -0.00002975 - 4 45140.6700000000 -0.00007693 - 5 14725.7500000000 -0.00020001 - 6 5315.4480000000 -0.00052574 - 7 2072.4980000000 -0.00137698 - 8 858.8231000000 -0.00341799 - 9 373.6437000000 -0.00760923 - 10 168.9682000000 -0.01392444 - 11 78.3197100000 -0.01603544 - 12 35.5372400000 0.00584985 - 13 17.0473500000 0.06912794 - 14 8.1755340000 0.10472313 - 15 3.6115780000 -0.04800071 - 16 1.6974680000 -0.21177477 - 17 0.7436360000 -0.23784979 - 18 0.1583250000 0.33411602 - 19 0.0750090000 0.47858469 - 20 0.0330930000 0.33829395 - 21 0.0132370000 0.01270335 +1 4676708. -0.00000373 +2 700317.2 -0.00001081 +3 159373.0 -0.00002975 +4 45140.67 -0.00007693 +5 14725.75 -0.00020001 +6 5315.448 -0.00052574 +7 2072.498 -0.00137698 +8 858.8231 -0.00341799 +9 373.6437 -0.00760923 +10 168.9682 -0.01392444 +11 78.31971 -0.01603544 +12 35.53724 0.00584985 +13 17.04735 0.06912794 +14 8.175534 0.10472313 +15 3.611578 -0.04800071 +16 1.697468 -0.21177477 +17 0.743636 -0.23784979 +18 0.158325 0.33411602 +19 0.075009 0.47858469 +20 0.033093 0.33829395 +21 0.013237 0.01270335 S 21 - 1 4676708.0000000000 0.00000311 - 2 700317.2000000000 0.00000901 - 3 159373.0000000000 0.00002476 - 4 45140.6700000000 0.00006416 - 5 14725.7500000000 0.00016625 - 6 5315.4480000000 0.00043935 - 7 2072.4980000000 0.00114217 - 8 858.8231000000 0.00286386 - 9 373.6437000000 0.00629305 - 10 168.9682000000 0.01174224 - 11 78.3197100000 0.01305984 - 12 35.5372400000 -0.00406013 - 13 17.0473500000 -0.05938816 - 14 8.1755340000 -0.08905902 - 15 3.6115780000 0.04020745 - 16 1.6974680000 0.22192497 - 17 0.7436360000 0.15386737 - 18 0.1583250000 -0.72398512 - 19 0.0750090000 -0.16586068 - 20 0.0330930000 -0.06196744 - 21 0.0132370000 1.11624874 +1 4676708. 0.00000311 +2 700317.2 0.00000901 +3 159373.0 0.00002476 +4 45140.67 0.00006416 +5 14725.75 0.00016625 +6 5315.448 0.00043935 +7 2072.498 0.00114217 +8 858.8231 0.00286386 +9 373.6437 0.00629305 +10 168.9682 0.01174224 +11 78.31971 0.01305984 +12 35.53724 -0.00406013 +13 17.04735 -0.05938816 +14 8.175534 -0.08905902 +15 3.611578 0.04020745 +16 1.697468 0.22192497 +17 0.743636 0.15386737 +18 0.158325 -0.72398512 +19 0.075009 -0.16586068 +20 0.033093 -0.06196744 +21 0.013237 1.11624874 S 21 - 1 4676708.0000000000 -0.00000329 - 2 700317.2000000000 -0.00000954 - 3 159373.0000000000 -0.00002604 - 4 45140.6700000000 -0.00006851 - 5 14725.7500000000 -0.00017260 - 6 5315.4480000000 -0.00047650 - 7 2072.4980000000 -0.00116439 - 8 858.8231000000 -0.00316516 - 9 373.6437000000 -0.00624203 - 10 168.9682000000 -0.01353093 - 11 78.3197100000 -0.01107092 - 12 35.5372400000 -0.00263331 - 13 17.0473500000 0.07787024 - 14 8.1755340000 0.07004188 - 15 3.6115780000 0.01281396 - 16 1.6974680000 -0.39021771 - 17 0.7436360000 0.08224370 - 18 0.1583250000 0.10132218 - 19 0.0750090000 2.31532856 - 20 0.0330930000 -4.30320686 - 21 0.0132370000 2.39297691 +1 4676708. -0.00000329 +2 700317.2 -0.00000954 +3 159373.0 -0.00002604 +4 45140.67 -0.00006851 +5 14725.75 -0.00017260 +6 5315.448 -0.00047650 +7 2072.498 -0.00116439 +8 858.8231 -0.00316516 +9 373.6437 -0.00624203 +10 168.9682 -0.01353093 +11 78.31971 -0.01107092 +12 35.53724 -0.00263331 +13 17.04735 0.07787024 +14 8.175534 0.07004188 +15 3.611578 0.01281396 +16 1.697468 -0.39021771 +17 0.743636 0.08224370 +18 0.158325 0.10132218 +19 0.075009 2.31532856 +20 0.033093 -4.30320686 +21 0.013237 2.39297691 S 21 - 1 4676708.0000000000 0.00001428 - 2 700317.2000000000 0.00004137 - 3 159373.0000000000 0.00011372 - 4 45140.6700000000 0.00029454 - 5 14725.7500000000 0.00076418 - 6 5315.4480000000 0.00201432 - 7 2072.4980000000 0.00526038 - 8 858.8231000000 0.01310402 - 9 373.6437000000 0.02907866 - 10 168.9682000000 0.05358512 - 11 78.3197100000 0.06146193 - 12 35.5372400000 -0.02250311 - 13 17.0473500000 -0.22388370 - 14 8.1755340000 -0.71771653 - 15 3.6115780000 0.79229910 - 16 1.6974680000 1.60472040 - 17 0.7436360000 -1.97882895 - 18 0.1583250000 -1.07829832 - 19 0.0750090000 3.31754677 - 20 0.0330930000 -2.71244267 - 21 0.0132370000 0.82485138 +1 4676708. 0.00001428 +2 700317.2 0.00004137 +3 159373.0 0.00011372 +4 45140.67 0.00029454 +5 14725.75 0.00076418 +6 5315.448 0.00201432 +7 2072.498 0.00526038 +8 858.8231 0.01310402 +9 373.6437 0.02907866 +10 168.9682 0.05358512 +11 78.31971 0.06146193 +12 35.53724 -0.02250311 +13 17.04735 -0.22388370 +14 8.175534 -0.71771653 +15 3.611578 0.79229910 +16 1.697468 1.60472040 +17 0.743636 -1.97882895 +18 0.158325 -1.07829832 +19 0.075009 3.31754677 +20 0.033093 -2.71244267 +21 0.013237 0.82485138 S 21 - 1 4676708.0000000000 -0.00001453 - 2 700317.2000000000 -0.00004195 - 3 159373.0000000000 -0.00011628 - 4 45140.6700000000 -0.00029551 - 5 14725.7500000000 -0.00079493 - 6 5315.4480000000 -0.00197419 - 7 2072.4980000000 -0.00561798 - 8 858.8231000000 -0.01244967 - 9 373.6437000000 -0.03228555 - 10 168.9682000000 -0.04771420 - 11 78.3197100000 -0.08184218 - 12 35.5372400000 0.07545567 - 13 17.0473500000 0.05583379 - 14 8.1755340000 1.53715592 - 15 3.6115780000 -3.38271116 - 16 1.6974680000 1.73676762 - 17 0.7436360000 1.15930635 - 18 0.1583250000 -4.61288263 - 19 0.0750090000 6.56541114 - 20 0.0330930000 -4.05664901 - 21 0.0132370000 1.10758337 +1 4676708. -0.00001453 +2 700317.2 -0.00004195 +3 159373.0 -0.00011628 +4 45140.67 -0.00029551 +5 14725.75 -0.00079493 +6 5315.448 -0.00197419 +7 2072.498 -0.00561798 +8 858.8231 -0.01244967 +9 373.6437 -0.03228555 +10 168.9682 -0.04771420 +11 78.31971 -0.08184218 +12 35.53724 0.07545567 +13 17.04735 0.05583379 +14 8.175534 1.53715592 +15 3.611578 -3.38271116 +16 1.697468 1.73676762 +17 0.743636 1.15930635 +18 0.158325 -4.61288263 +19 0.075009 6.56541114 +20 0.033093 -4.05664901 +21 0.013237 1.10758337 S 21 - 1 4676708.0000000000 0.00002272 - 2 700317.2000000000 0.00006736 - 3 159373.0000000000 0.00017406 - 4 45140.6700000000 0.00051189 - 5 14725.7500000000 0.00104535 - 6 5315.4480000000 0.00391552 - 7 2072.4980000000 0.00603660 - 8 858.8231000000 0.02885782 - 9 373.6437000000 0.02432408 - 10 168.9682000000 0.15233222 - 11 78.3197100000 -0.04669090 - 12 35.5372400000 0.31895719 - 13 17.0473500000 -1.37755193 - 14 8.1755340000 -0.39031728 - 15 3.6115780000 5.44232924 - 16 1.6974680000 -7.90077253 - 17 0.7436360000 5.26592415 - 18 0.1583250000 -4.39846298 - 19 0.0750090000 4.92282198 - 20 0.0330930000 -2.68791968 - 21 0.0132370000 0.70995390 +1 4676708. 0.00002272 +2 700317.2 0.00006736 +3 159373.0 0.00017406 +4 45140.67 0.00051189 +5 14725.75 0.00104535 +6 5315.448 0.00391552 +7 2072.498 0.00603660 +8 858.8231 0.02885782 +9 373.6437 0.02432408 +10 168.9682 0.15233222 +11 78.31971 -0.04669090 +12 35.53724 0.31895719 +13 17.04735 -1.37755193 +14 8.175534 -0.39031728 +15 3.611578 5.44232924 +16 1.697468 -7.90077253 +17 0.743636 5.26592415 +18 0.158325 -4.39846298 +19 0.075009 4.92282198 +20 0.033093 -2.68791968 +21 0.013237 0.70995390 S 21 - 1 4676708.0000000000 -0.00004218 - 2 700317.2000000000 -0.00012778 - 3 159373.0000000000 -0.00031033 - 4 45140.6700000000 -0.00103535 - 5 14725.7500000000 -0.00159012 - 6 5315.4480000000 -0.00878421 - 7 2072.4980000000 -0.00613233 - 8 858.8231000000 -0.07160445 - 9 373.6437000000 0.00414528 - 10 168.9682000000 -0.44861598 - 11 78.3197100000 0.43951512 - 12 35.5372400000 -1.45925418 - 13 17.0473500000 6.82920588 - 14 8.1755340000 -11.59069229 - 15 3.6115780000 11.78521969 - 16 1.6974680000 -8.42823494 - 17 0.7436360000 3.68357009 - 18 0.1583250000 -2.03874449 - 19 0.0750090000 2.04876675 - 20 0.0330930000 -1.05349737 - 21 0.0132370000 0.27548548 +1 4676708. -0.00004218 +2 700317.2 -0.00012778 +3 159373.0 -0.00031033 +4 45140.67 -0.00103535 +5 14725.75 -0.00159012 +6 5315.448 -0.00878421 +7 2072.498 -0.00613233 +8 858.8231 -0.07160445 +9 373.6437 0.00414528 +10 168.9682 -0.44861598 +11 78.31971 0.43951512 +12 35.53724 -1.45925418 +13 17.04735 6.82920588 +14 8.175534 -11.59069229 +15 3.611578 11.78521969 +16 1.697468 -8.42823494 +17 0.743636 3.68357009 +18 0.158325 -2.03874449 +19 0.075009 2.04876675 +20 0.033093 -1.05349737 +21 0.013237 0.27548548 P 15 - 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4 11.9489300000 0.77707467 - 5 5.3176460000 -1.10091996 - 6 2.3644170000 -0.04771889 - 7 1.0123860000 1.08128780 - 8 0.4067730000 -0.95445930 - 9 0.1473310000 0.02878611 - 10 0.0589320000 0.53285662 +1 249.3497 0.00543568 +2 74.63837 0.05570710 +3 28.37641 0.22257771 +4 11.94893 0.77707467 +5 5.317646 -1.10091996 +6 2.364417 -0.04771889 +7 1.012386 1.08128780 +8 0.406773 -0.95445930 +9 0.147331 0.02878611 +10 0.058932 0.53285662 D 10 - 1 249.3497000000 -0.01105066 - 2 74.6383700000 -0.04353741 - 3 28.3764100000 -0.42275610 - 4 11.9489300000 -0.42413939 - 5 5.3176460000 1.81361819 - 6 2.3644170000 -2.23032554 - 7 1.0123860000 1.48139055 - 8 0.4067730000 -0.27618311 - 9 0.1473310000 -0.69775478 - 10 0.0589320000 0.77854014 +1 249.3497 -0.01105066 +2 74.63837 -0.04353741 +3 28.37641 -0.42275610 +4 11.94893 -0.42413939 +5 5.317646 1.81361819 +6 2.364417 -2.23032554 +7 1.012386 1.48139055 +8 0.406773 -0.27618311 +9 0.147331 -0.69775478 +10 0.058932 0.77854014 D 10 - 1 249.3497000000 0.01766481 - 2 74.6383700000 0.02160619 - 3 28.3764100000 0.64440831 - 4 11.9489300000 -0.66110845 - 5 5.3176460000 -0.18423420 - 6 2.3644170000 1.20444218 - 7 1.0123860000 -1.86302286 - 8 0.4067730000 2.02624500 - 9 0.1473310000 -1.88896201 - 10 0.0589320000 1.14811759 +1 249.3497 0.01766481 +2 74.63837 0.02160619 +3 28.37641 0.64440831 +4 11.94893 -0.66110845 +5 5.317646 -0.18423420 +6 2.364417 1.20444218 +7 1.012386 -1.86302286 +8 0.406773 2.02624500 +9 0.147331 -1.88896201 +10 0.058932 1.14811759 D 10 - 1 249.3497000000 -0.03644005 - 2 74.6383700000 -0.17078989 - 3 28.3764100000 -1.30772117 - 4 11.9489300000 2.67267616 - 5 5.3176460000 -2.95696171 - 6 2.3644170000 2.46570934 - 7 1.0123860000 -1.77058727 - 8 0.4067730000 1.16835448 - 9 0.1473310000 -0.76178700 - 10 0.0589320000 0.37857423 +1 249.3497 -0.03644005 +2 74.63837 -0.17078989 +3 28.37641 -1.30772117 +4 11.94893 2.67267616 +5 5.317646 -2.95696171 +6 2.364417 2.46570934 +7 1.012386 -1.77058727 +8 0.406773 1.16835448 +9 0.147331 -0.76178700 +10 0.058932 0.37857423 F 6 - 1 15.4333000000 0.03682063 - 2 6.1172000000 0.24591418 - 3 2.4246000000 0.50112688 - 4 0.9610000000 0.35850648 - 5 0.3809000000 0.14728062 - 6 0.1510000000 0.02564748 +1 15.4333 0.03682063 +2 6.1172 0.24591418 +3 2.4246 0.50112688 +4 0.9610 0.35850648 +5 0.3809 0.14728062 +6 0.1510 0.02564748 F 6 - 1 15.4333000000 -0.06200336 - 2 6.1172000000 -0.52876669 - 3 2.4246000000 -0.29078386 - 4 0.9610000000 0.52124157 - 5 0.3809000000 0.37532205 - 6 0.1510000000 0.10659798 +1 15.4333 -0.06200336 +2 6.1172 -0.52876669 +3 2.4246 -0.29078386 +4 0.9610 0.52124157 +5 0.3809 0.37532205 +6 0.1510 0.10659798 F 6 - 1 15.4333000000 0.13301012 - 2 6.1172000000 0.74591931 - 3 2.4246000000 -0.67622545 - 4 0.9610000000 -0.31278443 - 5 0.3809000000 0.60308069 - 6 0.1510000000 0.26056742 +1 15.4333 0.13301012 +2 6.1172 0.74591931 +3 2.4246 -0.67622545 +4 0.9610 -0.31278443 +5 0.3809 0.60308069 +6 0.1510 0.26056742 F 6 - 1 15.4333000000 -0.38220867 - 2 6.1172000000 -0.39492828 - 3 2.4246000000 1.16460177 - 4 0.9610000000 -1.16003041 - 5 0.3809000000 0.30696891 - 6 0.1510000000 0.50943487 +1 15.4333 -0.38220867 +2 6.1172 -0.39492828 +3 2.4246 1.16460177 +4 0.9610 -1.16003041 +5 0.3809 0.30696891 +6 0.1510 0.50943487 F 6 - 1 15.4333000000 0.92947625 - 2 6.1172000000 -0.86473202 - 3 2.4246000000 0.24091010 - 4 0.9610000000 0.49500817 - 5 0.3809000000 -1.07729990 - 6 0.1510000000 0.95567121 +1 15.4333 0.92947625 +2 6.1172 -0.86473202 +3 2.4246 0.24091010 +4 0.9610 0.49500817 +5 0.3809 -1.07729990 +6 0.1510 0.95567121 F 6 - 1 15.4333000000 -0.96829010 - 2 6.1172000000 1.37369634 - 3 2.4246000000 -1.44137186 - 4 0.9610000000 1.48198551 - 5 0.3809000000 -1.38096612 - 6 0.1510000000 0.84751330 +1 15.4333 -0.96829010 +2 6.1172 1.37369634 +3 2.4246 -1.44137186 +4 0.9610 1.48198551 +5 0.3809 -1.38096612 +6 0.1510 0.84751330 G 4 - 1 8.7286000000 0.16903848 - 2 3.4308000000 0.60654185 - 3 1.3485000000 0.37979899 - 4 0.5300000000 0.10367757 +1 8.7286 0.16903848 +2 3.4308 0.60654185 +3 1.3485 0.37979899 +4 0.5300 0.10367757 G 4 - 1 8.7286000000 -0.45244412 - 2 3.4308000000 -0.42317767 - 3 1.3485000000 0.61107957 - 4 0.5300000000 0.39786263 +1 8.7286 -0.45244412 +2 3.4308 -0.42317767 +3 1.3485 0.61107957 +4 0.5300 0.39786263 G 4 - 1 8.7286000000 0.81070372 - 2 3.4308000000 -0.49489816 - 3 1.3485000000 -0.40121642 - 4 0.5300000000 0.83566768 +1 8.7286 0.81070372 +2 3.4308 -0.49489816 +3 1.3485 -0.40121642 +4 0.5300 0.83566768 G 4 - 1 8.7286000000 -0.85058279 - 2 3.4308000000 1.31035278 - 3 1.3485000000 -1.35282157 - 4 0.5300000000 0.86400285 +1 8.7286 -0.85058279 +2 3.4308 1.31035278 +3 1.3485 -1.35282157 +4 0.5300 0.86400285 H 2 - 1 4.2885000000 0.69861274 - 2 1.6856000000 0.44514374 +1 4.2885 0.69861274 +2 1.6856 0.44514374 H 2 - 1 4.2885000000 -0.92378242 - 2 1.6856000000 1.06924308 +1 4.2885 -0.92378242 +2 1.6856 1.06924308 ZINC S 21 - 1 5820021.0000000000 0.00018105 - 2 871523.4000000000 0.00051684 - 3 198335.0000000000 0.00139764 - 4 56176.3100000000 0.00352654 - 5 18325.8200000000 0.00887479 - 6 6614.9550000000 0.02241934 - 7 2579.1990000000 0.05587269 - 8 1068.8490000000 0.12907862 - 9 465.1045000000 0.25141493 - 10 210.4130000000 0.35334025 - 11 97.6162900000 0.27031546 - 12 44.3802000000 0.06522256 - 13 21.4230800000 -0.00123406 - 14 10.3089100000 0.00179703 - 15 4.5536450000 -0.00082516 - 16 2.1328210000 0.00035170 - 17 0.9296970000 -0.00013382 - 18 0.1921470000 0.00005036 - 19 0.0875950000 -0.00004601 - 20 0.0377020000 0.00002297 - 21 0.0150810000 -0.00000629 +1 5820021. 0.00018105 +2 871523.4 0.00051684 +3 198335.0 0.00139764 +4 56176.31 0.00352654 +5 18325.82 0.00887479 +6 6614.955 0.02241934 +7 2579.199 0.05587269 +8 1068.849 0.12907862 +9 465.1045 0.25141493 +10 210.4130 0.35334025 +11 97.61629 0.27031546 +12 44.38020 0.06522256 +13 21.42308 -0.00123406 +14 10.30891 0.00179703 +15 4.553645 -0.00082516 +16 2.132821 0.00035170 +17 0.929697 -0.00013382 +18 0.192147 0.00005036 +19 0.087595 -0.00004601 +20 0.037702 0.00002297 +21 0.015081 -0.00000629 S 21 - 1 5820021.0000000000 -0.00005707 - 2 871523.4000000000 -0.00016312 - 3 198335.0000000000 -0.00044196 - 4 56176.3100000000 -0.00111920 - 5 18325.8200000000 -0.00283484 - 6 6614.9550000000 -0.00725101 - 7 2579.1990000000 -0.01853008 - 8 1068.8490000000 -0.04513940 - 9 465.1045000000 -0.09830094 - 10 210.4130000000 -0.17337966 - 11 97.6162900000 -0.18682217 - 12 44.3802000000 0.06522156 - 13 21.4230800000 0.53196681 - 14 10.3089100000 0.48349363 - 15 4.5536450000 0.08162607 - 16 2.1328210000 -0.00165934 - 17 0.9296970000 0.00187238 - 18 0.1921470000 -0.00037682 - 19 0.0875950000 0.00035232 - 20 0.0377020000 -0.00017286 - 21 0.0150810000 0.00004758 +1 5820021. -0.00005707 +2 871523.4 -0.00016312 +3 198335.0 -0.00044196 +4 56176.31 -0.00111920 +5 18325.82 -0.00283484 +6 6614.955 -0.00725101 +7 2579.199 -0.01853008 +8 1068.849 -0.04513940 +9 465.1045 -0.09830094 +10 210.4130 -0.17337966 +11 97.61629 -0.18682217 +12 44.38020 0.06522156 +13 21.42308 0.53196681 +14 10.30891 0.48349363 +15 4.553645 0.08162607 +16 2.132821 -0.00165934 +17 0.929697 0.00187238 +18 0.192147 -0.00037682 +19 0.087595 0.00035232 +20 0.037702 -0.00017286 +21 0.015081 0.00004758 S 21 - 1 5820021.0000000000 0.00002162 - 2 871523.4000000000 0.00006181 - 3 198335.0000000000 0.00016748 - 4 56176.3100000000 0.00042454 - 5 18325.8200000000 0.00107513 - 6 6614.9550000000 0.00275855 - 7 2579.1990000000 0.00705577 - 8 1068.8490000000 0.01735480 - 9 465.1045000000 0.03818307 - 10 210.4130000000 0.06984881 - 11 97.6162900000 0.07853347 - 12 44.3802000000 -0.03044235 - 13 21.4230800000 -0.33633301 - 14 10.3089100000 -0.44646473 - 15 4.5536450000 0.19185915 - 16 2.1328210000 0.72984014 - 17 0.9296970000 0.35636757 - 18 0.1921470000 0.01228161 - 19 0.0875950000 -0.00605813 - 20 0.0377020000 0.00255798 - 21 0.0150810000 -0.00062838 +1 5820021. 0.00002162 +2 871523.4 0.00006181 +3 198335.0 0.00016748 +4 56176.31 0.00042454 +5 18325.82 0.00107513 +6 6614.955 0.00275855 +7 2579.199 0.00705577 +8 1068.849 0.01735480 +9 465.1045 0.03818307 +10 210.4130 0.06984881 +11 97.61629 0.07853347 +12 44.38020 -0.03044235 +13 21.42308 -0.33633301 +14 10.30891 -0.44646473 +15 4.553645 0.19185915 +16 2.132821 0.72984014 +17 0.929697 0.35636757 +18 0.192147 0.01228161 +19 0.087595 -0.00605813 +20 0.037702 0.00255798 +21 0.015081 -0.00062838 S 21 - 1 5820021.0000000000 -0.00000456 - 2 871523.4000000000 -0.00001303 - 3 198335.0000000000 -0.00003530 - 4 56176.3100000000 -0.00008947 - 5 18325.8200000000 -0.00022665 - 6 6614.9550000000 -0.00058158 - 7 2579.1990000000 -0.00148807 - 8 1068.8490000000 -0.00366437 - 9 465.1045000000 -0.00807139 - 10 210.4130000000 -0.01484215 - 11 97.6162900000 -0.01675427 - 12 44.3802000000 0.00650544 - 13 21.4230800000 0.07608196 - 14 10.3089100000 0.10526103 - 15 4.5536450000 -0.05499355 - 16 2.1328210000 -0.23005197 - 17 0.9296970000 -0.22681573 - 18 0.1921470000 0.38866206 - 19 0.0875950000 0.58943194 - 20 0.0377020000 0.17635849 - 21 0.0150810000 -0.00071149 +1 5820021. -0.00000456 +2 871523.4 -0.00001303 +3 198335.0 -0.00003530 +4 56176.31 -0.00008947 +5 18325.82 -0.00022665 +6 6614.955 -0.00058158 +7 2579.199 -0.00148807 +8 1068.849 -0.00366437 +9 465.1045 -0.00807139 +10 210.4130 -0.01484215 +11 97.61629 -0.01675427 +12 44.38020 0.00650544 +13 21.42308 0.07608196 +14 10.30891 0.10526103 +15 4.553645 -0.05499355 +16 2.132821 -0.23005197 +17 0.929697 -0.22681573 +18 0.192147 0.38866206 +19 0.087595 0.58943194 +20 0.037702 0.17635849 +21 0.015081 -0.00071149 S 21 - 1 5820021.0000000000 0.00000874 - 2 871523.4000000000 0.00002505 - 3 198335.0000000000 0.00006750 - 4 56176.3100000000 0.00017316 - 5 18325.8200000000 0.00042892 - 6 6614.9550000000 0.00114086 - 7 2579.1990000000 0.00277232 - 8 1068.8490000000 0.00731742 - 9 465.1045000000 0.01470272 - 10 210.4130000000 0.03085865 - 11 97.6162900000 0.02689148 - 12 44.3802000000 0.00155868 - 13 21.4230800000 -0.18464246 - 14 10.3089100000 -0.16573766 - 15 4.5536450000 0.06480905 - 16 2.1328210000 0.84476150 - 17 0.9296970000 -0.32931497 - 18 0.1921470000 -1.61752304 - 19 0.0875950000 0.84307862 - 20 0.0377020000 0.64300154 - 21 0.0150810000 0.05333569 +1 5820021. 0.00000874 +2 871523.4 0.00002505 +3 198335.0 0.00006750 +4 56176.31 0.00017316 +5 18325.82 0.00042892 +6 6614.955 0.00114086 +7 2579.199 0.00277232 +8 1068.849 0.00731742 +9 465.1045 0.01470272 +10 210.4130 0.03085865 +11 97.61629 0.02689148 +12 44.38020 0.00155868 +13 21.42308 -0.18464246 +14 10.30891 -0.16573766 +15 4.553645 0.06480905 +16 2.132821 0.84476150 +17 0.929697 -0.32931497 +18 0.192147 -1.61752304 +19 0.087595 0.84307862 +20 0.037702 0.64300154 +21 0.015081 0.05333569 S 21 - 1 5820021.0000000000 -0.00001604 - 2 871523.4000000000 -0.00004599 - 3 198335.0000000000 -0.00012370 - 4 56176.3100000000 -0.00031859 - 5 18325.8200000000 -0.00078367 - 6 6614.9550000000 -0.00210765 - 7 2579.1990000000 -0.00504366 - 8 1068.8490000000 -0.01359190 - 9 465.1045000000 -0.02661475 - 10 210.4130000000 -0.05809517 - 11 97.6162900000 -0.04702918 - 12 44.3802000000 -0.01084436 - 13 21.4230800000 0.36915435 - 14 10.3089100000 0.36164109 - 15 4.5536450000 -0.39681966 - 16 2.1328210000 -1.92910913 - 17 0.9296970000 2.47865654 - 18 0.1921470000 -0.40417149 - 19 0.0875950000 -1.53058586 - 20 0.0377020000 1.58581382 - 21 0.0150810000 -0.13373282 +1 5820021. -0.00001604 +2 871523.4 -0.00004599 +3 198335.0 -0.00012370 +4 56176.31 -0.00031859 +5 18325.82 -0.00078367 +6 6614.955 -0.00210765 +7 2579.199 -0.00504366 +8 1068.849 -0.01359190 +9 465.1045 -0.02661475 +10 210.4130 -0.05809517 +11 97.61629 -0.04702918 +12 44.38020 -0.01084436 +13 21.42308 0.36915435 +14 10.30891 0.36164109 +15 4.553645 -0.39681966 +16 2.132821 -1.92910913 +17 0.929697 2.47865654 +18 0.192147 -0.40417149 +19 0.087595 -1.53058586 +20 0.037702 1.58581382 +21 0.015081 -0.13373282 S 21 - 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1 330.1022660000 -0.00222505 - 2 140.6033580000 -0.00992177 - 3 60.7638025000 -0.04836375 - 4 26.0740890000 -0.24123703 - 5 11.7505618000 -0.65290672 - 6 5.2608877300 1.52040646 - 7 2.2734488800 -1.10667315 - 8 0.9367103100 0.04764143 - 9 0.3480356900 0.96064638 - 10 0.1392142800 -1.52697626 - 11 0.0556857100 1.11150109 +1 330.102266 -0.00222505 +2 140.603358 -0.00992177 +3 60.7638025 -0.04836375 +4 26.0740890 -0.24123703 +5 11.7505618 -0.65290672 +6 5.26088773 1.52040646 +7 2.27344888 -1.10667315 +8 0.93671031 0.04764143 +9 0.34803569 0.96064638 +10 0.13921428 -1.52697626 +11 0.05568571 1.11150109 D 11 - 1 330.1022660000 0.00171359 - 2 140.6033580000 -0.03192029 - 3 60.7638025000 0.00681573 - 4 26.0740890000 -0.54491232 - 5 11.7505618000 -0.12702063 - 6 5.2608877300 1.52088103 - 7 2.2734488800 -2.23063201 - 8 0.9367103100 2.14493588 - 9 0.3480356900 -1.92747212 - 10 0.1392142800 1.64297524 - 11 0.0556857100 -0.88367967 +1 330.102266 0.00171359 +2 140.603358 -0.03192029 +3 60.7638025 0.00681573 +4 26.0740890 -0.54491232 +5 11.7505618 -0.12702063 +6 5.26088773 1.52088103 +7 2.27344888 -2.23063201 +8 0.93671031 2.14493588 +9 0.34803569 -1.92747212 +10 0.13921428 1.64297524 +11 0.05568571 -0.88367967 F 5 - 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1 560.7329300000 -0.00019069 - 2 238.7342180000 -0.00072866 - 3 104.7731420000 -0.00402111 - 4 45.0684265000 -0.01604723 - 5 20.6137781000 -0.04356888 - 6 9.4444506200 -0.09341332 - 7 4.2525200500 -0.10869852 - 8 1.8726199600 -0.09679023 - 9 0.7460375500 0.37268129 - 10 0.2984150200 0.62422320 - 11 0.1193660100 0.15811311 +1 560.732930 -0.00019069 +2 238.734218 -0.00072866 +3 104.773142 -0.00402111 +4 45.0684265 -0.01604723 +5 20.6137781 -0.04356888 +6 9.44445062 -0.09341332 +7 4.25252005 -0.10869852 +8 1.87261996 -0.09679023 +9 0.74603755 0.37268129 +10 0.29841502 0.62422320 +11 0.11936601 0.15811311 D 11 - 1 560.7329300000 0.00023435 - 2 238.7342180000 0.00066522 - 3 104.7731420000 0.00471564 - 4 45.0684265000 0.01608428 - 5 20.6137781000 0.04999276 - 6 9.4444506200 0.10215584 - 7 4.2525200500 0.14963391 - 8 1.8726199600 0.14147927 - 9 0.7460375500 -1.06541591 - 10 0.2984150200 0.35047390 - 11 0.1193660100 0.68066714 +1 560.732930 0.00023435 +2 238.734218 0.00066522 +3 104.773142 0.00471564 +4 45.0684265 0.01608428 +5 20.6137781 0.04999276 +6 9.44445062 0.10215584 +7 4.25252005 0.14963391 +8 1.87261996 0.14147927 +9 0.74603755 -1.06541591 +10 0.29841502 0.35047390 +11 0.11936601 0.68066714 D 11 - 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1 560.7329300000 -0.00355242 - 2 238.7342180000 0.02039093 - 3 104.7731420000 -0.05178080 - 4 45.0684265000 0.22138555 - 5 20.6137781000 -0.33936634 - 6 9.4444506200 2.09520411 - 7 4.2525200500 -3.07852134 - 8 1.8726199600 2.04709473 - 9 0.7460375500 -1.01273270 - 10 0.2984150200 0.50604736 - 11 0.1193660100 -0.18265878 +1 560.732930 -0.00355242 +2 238.734218 0.02039093 +3 104.773142 -0.05178080 +4 45.0684265 0.22138555 +5 20.6137781 -0.33936634 +6 9.44445062 2.09520411 +7 4.25252005 -3.07852134 +8 1.87261996 2.04709473 +9 0.74603755 -1.01273270 +10 0.29841502 0.50604736 +11 0.11936601 -0.18265878 F 4 - 1 1.4173100000 0.09298547 - 2 0.5669240000 0.68169570 - 3 0.2267690000 0.34586395 - 4 0.0907070000 0.02206141 +1 1.417310 0.09298547 +2 0.566924 0.68169570 +3 0.226769 0.34586395 +4 0.090707 0.02206141 F 4 - 1 1.4173100000 -0.33695994 - 2 0.5669240000 -0.69024865 - 3 0.2267690000 1.03430998 - 4 0.0907070000 0.07354479 +1 1.417310 -0.33695994 +2 0.566924 -0.69024865 +3 0.226769 1.03430998 +4 0.090707 0.07354479 F 4 - 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1 18535881.30000000 0.00000663 - 2 2419299.990000000 0.00002143 - 3 474949.0650000000 0.00006264 - 4 117392.3460000000 0.00016882 - 5 34065.4401000000 0.00043756 - 6 11133.8853000000 0.00117058 - 7 3988.2807600000 0.00302672 - 8 1534.6786100000 0.00807822 - 9 624.4755130000 0.01777862 - 10 265.7352500000 0.03483793 - 11 116.7095860000 0.02442384 - 12 50.3060710000 -0.05180714 - 13 23.0360817000 -0.26201686 - 14 10.5862381000 -0.01461180 - 15 4.7981139400 0.29766494 - 16 2.1335431700 1.09074252 - 17 0.8573163800 -1.82959291 - 18 0.3784044700 -0.37534665 - 19 0.1523860500 1.34873929 - 20 0.0609544200 0.03109198 +1 18535881.3 0.00000663 +2 2419299.99 0.00002143 +3 474949.065 0.00006264 +4 117392.346 0.00016882 +5 34065.4401 0.00043756 +6 11133.8853 0.00117058 +7 3988.28076 0.00302672 +8 1534.67861 0.00807822 +9 624.475513 0.01777862 +10 265.735250 0.03483793 +11 116.709586 0.02442384 +12 50.3060710 -0.05180714 +13 23.0360817 -0.26201686 +14 10.5862381 -0.01461180 +15 4.79811394 0.29766494 +16 2.13354317 1.09074252 +17 0.85731638 -1.82959291 +18 0.37840447 -0.37534665 +19 0.15238605 1.34873929 +20 0.06095442 0.03109198 S 20 - 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1 305335.5920000000 0.00000915 - 2 45467.8829000000 0.00003958 - 3 10495.8331000000 0.00022800 - 4 3159.6932600000 0.00068488 - 5 1133.8657500000 0.00424809 - 6 457.5737750000 0.00896229 - 7 200.5280300000 0.04610181 - 8 93.0833984000 0.04722263 - 9 44.9458171000 0.19252995 - 10 22.2198162000 -0.17342129 - 11 10.7706273000 0.07220961 - 12 5.2231225700 -1.31084650 - 13 2.5365745500 1.89264371 - 14 1.0939222700 -0.16908372 - 15 0.4375689000 -1.94204798 - 16 0.1750275600 2.91069092 - 17 0.0700110300 -2.33445111 - 18 0.0280044100 0.95669657 +1 305335.592 0.00000915 +2 45467.8829 0.00003958 +3 10495.8331 0.00022800 +4 3159.69326 0.00068488 +5 1133.86575 0.00424809 +6 457.573775 0.00896229 +7 200.528030 0.04610181 +8 93.0833984 0.04722263 +9 44.9458171 0.19252995 +10 22.2198162 -0.17342129 +11 10.7706273 0.07220961 +12 5.22312257 -1.31084650 +13 2.53657455 1.89264371 +14 1.09392227 -0.16908372 +15 0.43756890 -1.94204798 +16 0.17502756 2.91069092 +17 0.07001103 -2.33445111 +18 0.02800441 0.95669657 P 18 - 1 305335.5920000000 -0.00001310 - 2 45467.8829000000 -0.00006062 - 3 10495.8331000000 -0.00030807 - 4 3159.6932600000 -0.00113657 - 5 1133.8657500000 -0.00557855 - 6 457.5737750000 -0.01565347 - 7 200.5280300000 -0.06007875 - 8 93.0833984000 -0.09513641 - 9 44.9458171000 -0.21405540 - 10 22.2198162000 0.16477982 - 11 10.7706273000 0.25201482 - 12 5.2231225700 1.42871405 - 13 2.5365745500 -3.84783974 - 14 1.0939222700 4.38409350 - 15 0.4375689000 -3.81310292 - 16 0.1750275600 2.95369341 - 17 0.0700110300 -1.79789415 - 18 0.0280044100 0.64686528 +1 305335.592 -0.00001310 +2 45467.8829 -0.00006062 +3 10495.8331 -0.00030807 +4 3159.69326 -0.00113657 +5 1133.86575 -0.00557855 +6 457.573775 -0.01565347 +7 200.528030 -0.06007875 +8 93.0833984 -0.09513641 +9 44.9458171 -0.21405540 +10 22.2198162 0.16477982 +11 10.7706273 0.25201482 +12 5.22312257 1.42871405 +13 2.53657455 -3.84783974 +14 1.09392227 4.38409350 +15 0.43756890 -3.81310292 +16 0.17502756 2.95369341 +17 0.07001103 -1.79789415 +18 0.02800441 0.64686528 P 18 - 1 305335.5920000000 0.00002365 - 2 45467.8829000000 0.00015293 - 3 10495.8331000000 0.00034587 - 4 3159.6932600000 0.00379443 - 5 1133.8657500000 0.00414249 - 6 457.5737750000 0.05948470 - 7 200.5280300000 0.03418012 - 8 93.0833984000 0.47392852 - 9 44.9458171000 -0.33242731 - 10 22.2198162000 1.01511304 - 11 10.7706273000 -4.36349176 - 12 5.2231225700 6.91059594 - 13 2.5365745500 -5.86549875 - 14 1.0939222700 3.43253602 - 15 0.4375689000 -1.94290798 - 16 0.1750275600 1.14263325 - 17 0.0700110300 -0.59242920 - 18 0.0280044100 0.19704714 +1 305335.592 0.00002365 +2 45467.8829 0.00015293 +3 10495.8331 0.00034587 +4 3159.69326 0.00379443 +5 1133.86575 0.00414249 +6 457.573775 0.05948470 +7 200.528030 0.03418012 +8 93.0833984 0.47392852 +9 44.9458171 -0.33242731 +10 22.2198162 1.01511304 +11 10.7706273 -4.36349176 +12 5.22312257 6.91059594 +13 2.53657455 -5.86549875 +14 1.09392227 3.43253602 +15 0.43756890 -1.94290798 +16 0.17502756 1.14263325 +17 0.07001103 -0.59242920 +18 0.02800441 0.19704714 D 13 - 1 630.3221040000 0.00100873 - 2 265.8817130000 0.00371268 - 3 115.1866910000 0.02122494 - 4 49.3824435000 0.07864398 - 5 22.4627663000 0.20704016 - 6 10.2613940000 0.36471578 - 7 4.6400265100 0.38316094 - 8 2.0588024600 0.18900263 - 9 0.7645415400 0.02397156 - 10 0.3058166100 -0.00254834 - 11 0.1223266500 0.00135453 - 12 0.0489306600 -0.00061151 - 13 0.0195722600 0.00021065 +1 630.322104 0.00100873 +2 265.881713 0.00371268 +3 115.186691 0.02122494 +4 49.3824435 0.07864398 +5 22.4627663 0.20704016 +6 10.2613940 0.36471578 +7 4.64002651 0.38316094 +8 2.05880246 0.18900263 +9 0.76454154 0.02397156 +10 0.30581661 -0.00254834 +11 0.12232665 0.00135453 +12 0.04893066 -0.00061151 +13 0.01957226 0.00021065 D 13 - 1 630.3221040000 -0.00020980 - 2 265.8817130000 -0.00069786 - 3 115.1866910000 -0.00438048 - 4 49.3824435000 -0.01540298 - 5 22.4627663000 -0.04319839 - 6 10.2613940000 -0.06922013 - 7 4.6400265100 -0.07748970 - 8 2.0588024600 0.05354403 - 9 0.7645415400 0.29588566 - 10 0.3058166100 0.38296966 - 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1 630.3221040000 -0.00036075 - 2 265.8817130000 0.00007542 - 3 115.1866910000 -0.00650476 - 4 49.3824435000 -0.00646921 - 5 22.4627663000 -0.06542794 - 6 10.2613940000 -0.03589564 - 7 4.6400265100 -0.26492021 - 8 2.0588024600 0.35362316 - 9 0.7645415400 0.61325630 - 10 0.3058166100 -0.88132812 - 11 0.1223266500 -0.20529162 - 12 0.0489306600 0.63880938 - 13 0.0195722600 0.26928113 +1 630.322104 -0.00036075 +2 265.881713 0.00007542 +3 115.186691 -0.00650476 +4 49.3824435 -0.00646921 +5 22.4627663 -0.06542794 +6 10.2613940 -0.03589564 +7 4.64002651 -0.26492021 +8 2.05880246 0.35362316 +9 0.76454154 0.61325630 +10 0.30581661 -0.88132812 +11 0.12232665 -0.20529162 +12 0.04893066 0.63880938 +13 0.01957226 0.26928113 D 13 - 1 630.3221040000 0.00070299 - 2 265.8817130000 -0.00093460 - 3 115.1866910000 0.01198215 - 4 49.3824435000 0.00088559 - 5 22.4627663000 0.12037582 - 6 10.2613940000 0.00955489 - 7 4.6400265100 0.55987822 - 8 2.0588024600 -1.17263703 - 9 0.7645415400 0.35097996 - 10 0.3058166100 0.91573672 - 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1 630.3221040000 0.00102782 - 2 265.8817130000 -0.00412313 - 3 115.1866910000 0.01639643 - 4 49.3824435000 -0.03652183 - 5 22.4627663000 0.07113379 - 6 10.2613940000 -0.49873515 - 7 4.6400265100 0.47260407 - 8 2.0588024600 0.24355482 - 9 0.7645415400 -0.93814863 - 10 0.3058166100 1.57838500 - 11 0.1223266500 -2.12495338 - 12 0.0489306600 2.21533836 - 13 0.0195722600 -1.37175272 +1 630.322104 0.00102782 +2 265.881713 -0.00412313 +3 115.186691 0.01639643 +4 49.3824435 -0.03652183 +5 22.4627663 0.07113379 +6 10.2613940 -0.49873515 +7 4.64002651 0.47260407 +8 2.05880246 0.24355482 +9 0.76454154 -0.93814863 +10 0.30581661 1.57838500 +11 0.12232665 -2.12495338 +12 0.04893066 2.21533836 +13 0.01957226 -1.37175272 D 13 - 1 630.3221040000 -0.00231353 - 2 265.8817130000 0.01387515 - 3 115.1866910000 -0.03354904 - 4 49.3824435000 0.15697458 - 5 22.4627663000 -0.07859990 - 6 10.2613940000 1.61866519 - 7 4.6400265100 -2.97497981 - 8 2.0588024600 2.31519135 - 9 0.7645415400 -1.44460146 - 10 0.3058166100 1.13056413 - 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1 350423.5230000000 0.00000550 - 2 51929.7927000000 0.00002636 - 3 11873.9822000000 0.00011868 - 4 3539.1915700000 0.00051105 - 5 1260.2265700000 0.00203594 - 6 505.6942440000 0.00717804 - 7 220.6940960000 0.02099428 - 8 102.1567700000 0.04693740 - 9 49.2288710000 0.06954702 - 10 24.3146397000 0.02517639 - 11 11.8038249000 -0.13392018 - 12 5.7423978300 -0.26698016 - 13 2.8034763700 -0.13326634 - 14 1.2248172200 0.48812667 - 15 0.4899268800 0.59870115 - 16 0.1959707500 0.10087624 - 17 0.0783883000 0.00844906 - 18 0.0313553200 -0.00184839 +1 350423.523 0.00000550 +2 51929.7927 0.00002636 +3 11873.9822 0.00011868 +4 3539.19157 0.00051105 +5 1260.22657 0.00203594 +6 505.694244 0.00717804 +7 220.694096 0.02099428 +8 102.156770 0.04693740 +9 49.2288710 0.06954702 +10 24.3146397 0.02517639 +11 11.8038249 -0.13392018 +12 5.74239783 -0.26698016 +13 2.80347637 -0.13326634 +14 1.22481722 0.48812667 +15 0.48992688 0.59870115 +16 0.19597075 0.10087624 +17 0.07838830 0.00844906 +18 0.03135532 -0.00184839 P 18 - 1 350423.5230000000 -0.00000221 - 2 51929.7927000000 -0.00001056 - 3 11873.9822000000 -0.00004773 - 4 3539.1915700000 -0.00020448 - 5 1260.2265700000 -0.00082006 - 6 505.6942440000 -0.00287142 - 7 220.6940960000 -0.00847641 - 8 102.1567700000 -0.01877350 - 9 49.2288710000 -0.02830423 - 10 24.3146397000 -0.00925270 - 11 11.8038249000 0.05514541 - 12 5.7423978300 0.11424938 - 13 2.8034763700 0.05405144 - 14 1.2248172200 -0.28534780 - 15 0.4899268800 -0.31530153 - 16 0.1959707500 0.28556105 - 17 0.0783883000 0.71421652 - 18 0.0313553200 0.18259081 +1 350423.523 -0.00000221 +2 51929.7927 -0.00001056 +3 11873.9822 -0.00004773 +4 3539.19157 -0.00020448 +5 1260.22657 -0.00082006 +6 505.694244 -0.00287142 +7 220.694096 -0.00847641 +8 102.156770 -0.01877350 +9 49.2288710 -0.02830423 +10 24.3146397 -0.00925270 +11 11.8038249 0.05514541 +12 5.74239783 0.11424938 +13 2.80347637 0.05405144 +14 1.22481722 -0.28534780 +15 0.48992688 -0.31530153 +16 0.19597075 0.28556105 +17 0.07838830 0.71421652 +18 0.03135532 0.18259081 P 18 - 1 350423.5230000000 0.00000594 - 2 51929.7927000000 0.00002817 - 3 11873.9822000000 0.00012940 - 4 3539.1915700000 0.00054115 - 5 1260.2265700000 0.00223767 - 6 505.6942440000 0.00757726 - 7 220.6940960000 0.02330995 - 8 102.1567700000 0.04922154 - 9 49.2288710000 0.07976329 - 10 24.3146397000 0.01595289 - 11 11.8038249000 -0.15139185 - 12 5.7423978300 -0.33642746 - 13 2.8034763700 -0.10832275 - 14 1.2248172200 1.34138934 - 15 0.4899268800 -0.69340169 - 16 0.1959707500 -0.85338746 - 17 0.0783883000 0.53505569 - 18 0.0313553200 0.36449344 +1 350423.523 0.00000594 +2 51929.7927 0.00002817 +3 11873.9822 0.00012940 +4 3539.19157 0.00054115 +5 1260.22657 0.00223767 +6 505.694244 0.00757726 +7 220.694096 0.02330995 +8 102.156770 0.04922154 +9 49.2288710 0.07976329 +10 24.3146397 0.01595289 +11 11.8038249 -0.15139185 +12 5.74239783 -0.33642746 +13 2.80347637 -0.10832275 +14 1.22481722 1.34138934 +15 0.48992688 -0.69340169 +16 0.19597075 -0.85338746 +17 0.07838830 0.53505569 +18 0.03135532 0.36449344 P 18 - 1 350423.5230000000 -0.00000578 - 2 51929.7927000000 -0.00002610 - 3 11873.9822000000 -0.00013269 - 4 3539.1915700000 -0.00047354 - 5 1260.2265700000 -0.00237788 - 6 505.6942440000 -0.00644457 - 7 220.6940960000 -0.02554899 - 8 102.1567700000 -0.03908594 - 9 49.2288710000 -0.10000213 - 10 24.3146397000 0.04207468 - 11 11.8038249000 0.05829613 - 12 5.7423978300 0.56952749 - 13 2.8034763700 -0.46540606 - 14 1.2248172200 -0.98236724 - 15 0.4899268800 1.78780350 - 16 0.1959707500 -0.94028915 - 17 0.0783883000 -0.75747960 - 18 0.0313553200 1.14858460 +1 350423.523 -0.00000578 +2 51929.7927 -0.00002610 +3 11873.9822 -0.00013269 +4 3539.19157 -0.00047354 +5 1260.22657 -0.00237788 +6 505.694244 -0.00644457 +7 220.694096 -0.02554899 +8 102.156770 -0.03908594 +9 49.2288710 -0.10000213 +10 24.3146397 0.04207468 +11 11.8038249 0.05829613 +12 5.74239783 0.56952749 +13 2.80347637 -0.46540606 +14 1.22481722 -0.98236724 +15 0.48992688 1.78780350 +16 0.19597075 -0.94028915 +17 0.07838830 -0.75747960 +18 0.03135532 1.14858460 P 18 - 1 350423.5230000000 0.00000934 - 2 51929.7927000000 0.00003943 - 3 11873.9822000000 0.00022852 - 4 3539.1915700000 0.00065414 - 5 1260.2265700000 0.00426508 - 6 505.6942440000 0.00847010 - 7 220.6940960000 0.04736507 - 8 102.1567700000 0.04484309 - 9 49.2288710000 0.20867826 - 10 24.3146397000 -0.19914795 - 11 11.8038249000 0.11709519 - 12 5.7423978300 -1.50049279 - 13 2.8034763700 2.45148038 - 14 1.2248172200 -1.12300064 - 15 0.4899268800 -0.91836987 - 16 0.1959707500 2.31844772 - 17 0.0783883000 -2.47108962 - 18 0.0313553200 1.32212255 +1 350423.523 0.00000934 +2 51929.7927 0.00003943 +3 11873.9822 0.00022852 +4 3539.19157 0.00065414 +5 1260.22657 0.00426508 +6 505.694244 0.00847010 +7 220.694096 0.04736507 +8 102.156770 0.04484309 +9 49.2288710 0.20867826 +10 24.3146397 -0.19914795 +11 11.8038249 0.11709519 +12 5.74239783 -1.50049279 +13 2.80347637 2.45148038 +14 1.22481722 -1.12300064 +15 0.48992688 -0.91836987 +16 0.19597075 2.31844772 +17 0.07838830 -2.47108962 +18 0.03135532 1.32212255 P 18 - 1 350423.5230000000 -0.00001266 - 2 51929.7927000000 -0.00005984 - 3 11873.9822000000 -0.00027887 - 4 3539.1915700000 -0.00114245 - 5 1260.2265700000 -0.00489948 - 6 505.6942440000 -0.01611300 - 7 220.6940960000 -0.05288454 - 8 102.1567700000 -0.10734118 - 9 49.2288710000 -0.17901377 - 10 24.3146397000 0.07905536 - 11 11.8038249000 0.43568594 - 12 5.7423978300 1.07429976 - 13 2.8034763700 -3.48602889 - 14 1.2248172200 4.21852101 - 15 0.4899268800 -3.87853068 - 16 0.1959707500 3.25535515 - 17 0.0783883000 -2.20553812 - 18 0.0313553200 0.89948610 +1 350423.523 -0.00001266 +2 51929.7927 -0.00005984 +3 11873.9822 -0.00027887 +4 3539.19157 -0.00114245 +5 1260.22657 -0.00489948 +6 505.694244 -0.01611300 +7 220.694096 -0.05288454 +8 102.156770 -0.10734118 +9 49.2288710 -0.17901377 +10 24.3146397 0.07905536 +11 11.8038249 0.43568594 +12 5.74239783 1.07429976 +13 2.80347637 -3.48602889 +14 1.22481722 4.21852101 +15 0.48992688 -3.87853068 +16 0.19597075 3.25535515 +17 0.07838830 -2.20553812 +18 0.03135532 0.89948610 P 18 - 1 350423.5230000000 0.00002368 - 2 51929.7927000000 0.00014781 - 3 11873.9822000000 0.00034445 - 4 3539.1915700000 0.00359734 - 5 1260.2265700000 0.00408408 - 6 505.6942440000 0.05680399 - 7 220.6940960000 0.03485544 - 8 102.1567700000 0.46392240 - 9 49.2288710000 -0.29972531 - 10 24.3146397000 0.99394371 - 11 11.8038249000 -4.39479262 - 12 5.7423978300 7.06215680 - 13 2.8034763700 -6.12088332 - 14 1.2248172200 3.64860524 - 15 0.4899268800 -2.09051320 - 16 0.1959707500 1.27605011 - 17 0.0783883000 -0.69934952 - 18 0.0313553200 0.24823387 +1 350423.523 0.00002368 +2 51929.7927 0.00014781 +3 11873.9822 0.00034445 +4 3539.19157 0.00359734 +5 1260.22657 0.00408408 +6 505.694244 0.05680399 +7 220.694096 0.03485544 +8 102.156770 0.46392240 +9 49.2288710 -0.29972531 +10 24.3146397 0.99394371 +11 11.8038249 -4.39479262 +12 5.74239783 7.06215680 +13 2.80347637 -6.12088332 +14 1.22481722 3.64860524 +15 0.48992688 -2.09051320 +16 0.19597075 1.27605011 +17 0.07838830 -0.69934952 +18 0.03135532 0.24823387 D 13 - 1 670.9882690000 0.00102734 - 2 282.6429100000 0.00378214 - 3 122.3620420000 0.02164521 - 4 52.4010462000 0.08059208 - 5 23.8324082000 0.21150742 - 6 10.9063434000 0.36997705 - 7 4.9512782300 0.38104805 - 8 2.2145320600 0.17698122 - 9 0.8487922800 0.02047037 - 10 0.3395169100 -0.00154187 - 11 0.1358067600 0.00089394 - 12 0.0543227000 -0.00037789 - 13 0.0217290800 0.00013006 +1 670.988269 0.00102734 +2 282.642910 0.00378214 +3 122.362042 0.02164521 +4 52.4010462 0.08059208 +5 23.8324082 0.21150742 +6 10.9063434 0.36997705 +7 4.95127823 0.38104805 +8 2.21453206 0.17698122 +9 0.84879228 0.02047037 +10 0.33951691 -0.00154187 +11 0.13580676 0.00089394 +12 0.05432270 -0.00037789 +13 0.02172908 0.00013006 D 13 - 1 670.9882690000 -0.00024699 - 2 282.6429100000 -0.00084647 - 3 122.3620420000 -0.00518573 - 4 52.4010462000 -0.01865616 - 5 23.8324082000 -0.05147146 - 6 10.9063434000 -0.08314489 - 7 4.9512782300 -0.08587734 - 8 2.2145320600 0.07128239 - 9 0.8487922800 0.34536380 - 10 0.3395169100 0.43375474 - 11 0.1358067600 0.31753317 - 12 0.0543227000 0.09277162 - 13 0.0217290800 0.00387311 +1 670.988269 -0.00024699 +2 282.642910 -0.00084647 +3 122.362042 -0.00518573 +4 52.4010462 -0.01865616 +5 23.8324082 -0.05147146 +6 10.9063434 -0.08314489 +7 4.95127823 -0.08587734 +8 2.21453206 0.07128239 +9 0.84879228 0.34536380 +10 0.33951691 0.43375474 +11 0.13580676 0.31753317 +12 0.05432270 0.09277162 +13 0.02172908 0.00387311 D 13 - 1 670.9882690000 0.00034355 - 2 282.6429100000 0.00081877 - 3 122.3620420000 0.00693961 - 4 52.4010462000 0.02032554 - 5 23.8324082000 0.06820478 - 6 10.9063434000 0.08904590 - 7 4.9512782300 0.15399799 - 8 2.2145320600 -0.16556702 - 9 0.8487922800 -0.62985449 - 10 0.3395169100 -0.03699068 - 11 0.1358067600 0.52216139 - 12 0.0543227000 0.36794725 - 13 0.0217290800 0.02837246 +1 670.988269 0.00034355 +2 282.642910 0.00081877 +3 122.362042 0.00693961 +4 52.4010462 0.02032554 +5 23.8324082 0.06820478 +6 10.9063434 0.08904590 +7 4.95127823 0.15399799 +8 2.21453206 -0.16556702 +9 0.84879228 -0.62985449 +10 0.33951691 -0.03699068 +11 0.13580676 0.52216139 +12 0.05432270 0.36794725 +13 0.02172908 0.02837246 D 13 - 1 670.9882690000 -0.00043362 - 2 282.6429100000 -0.00007382 - 3 122.3620420000 -0.00795959 - 4 52.4010462000 -0.01025302 - 5 23.8324082000 -0.07738876 - 6 10.9063434000 -0.04940037 - 7 4.9512782300 -0.31064578 - 8 2.2145320600 0.44428534 - 9 0.8487922800 0.70670377 - 10 0.3395169100 -1.15275415 - 11 0.1358067600 0.09462899 - 12 0.0543227000 0.64095872 - 13 0.0217290800 0.05430267 +1 670.988269 -0.00043362 +2 282.642910 -0.00007382 +3 122.362042 -0.00795959 +4 52.4010462 -0.01025302 +5 23.8324082 -0.07738876 +6 10.9063434 -0.04940037 +7 4.95127823 -0.31064578 +8 2.21453206 0.44428534 +9 0.84879228 0.70670377 +10 0.33951691 -1.15275415 +11 0.13580676 0.09462899 +12 0.05432270 0.64095872 +13 0.02172908 0.05430267 D 13 - 1 670.9882690000 0.00074305 - 2 282.6429100000 -0.00055267 - 3 122.3620420000 0.01302274 - 4 52.4010462000 0.00743802 - 5 23.8324082000 0.12969920 - 6 10.9063434000 0.03878757 - 7 4.9512782300 0.56610101 - 8 2.2145320600 -1.41559285 - 9 0.8487922800 0.85113583 - 10 0.3395169100 0.45448037 - 11 0.1358067600 -1.29280777 - 12 0.0543227000 0.90774055 - 13 0.0217290800 0.07696167 +1 670.988269 0.00074305 +2 282.642910 -0.00055267 +3 122.362042 0.01302274 +4 52.4010462 0.00743802 +5 23.8324082 0.12969920 +6 10.9063434 0.03878757 +7 4.95127823 0.56610101 +8 2.21453206 -1.41559285 +9 0.84879228 0.85113583 +10 0.33951691 0.45448037 +11 0.13580676 -1.29280777 +12 0.05432270 0.90774055 +13 0.02172908 0.07696167 D 13 - 1 670.9882690000 -0.00042018 - 2 282.6429100000 -0.00282950 - 3 122.3620420000 -0.00973807 - 4 52.4010462000 -0.05353816 - 5 23.8324082000 -0.11170980 - 6 10.9063434000 -0.28247531 - 7 4.9512782300 -0.03815520 - 8 2.2145320600 1.26559671 - 9 0.8487922800 -1.96215605 - 10 0.3395169100 2.07818651 - 11 0.1358067600 -1.62056514 - 12 0.0543227000 0.60004689 - 13 0.0217290800 0.28077374 +1 670.988269 -0.00042018 +2 282.642910 -0.00282950 +3 122.362042 -0.00973807 +4 52.4010462 -0.05353816 +5 23.8324082 -0.11170980 +6 10.9063434 -0.28247531 +7 4.95127823 -0.03815520 +8 2.21453206 1.26559671 +9 0.84879228 -1.96215605 +10 0.33951691 2.07818651 +11 0.13580676 -1.62056514 +12 0.05432270 0.60004689 +13 0.02172908 0.28077374 D 13 - 1 670.9882690000 0.00078420 - 2 282.6429100000 -0.00951129 - 3 122.3620420000 0.00717239 - 4 52.4010462000 -0.12855415 - 5 23.8324082000 0.02362354 - 6 10.9063434000 -0.78028435 - 7 4.9512782300 1.42956045 - 8 2.2145320600 -0.91614511 - 9 0.8487922800 0.17298079 - 10 0.3395169100 0.42148207 - 11 0.1358067600 -1.09430238 - 12 0.0543227000 1.65119816 - 13 0.0217290800 -1.36539511 +1 670.988269 0.00078420 +2 282.642910 -0.00951129 +3 122.362042 0.00717239 +4 52.4010462 -0.12855415 +5 23.8324082 0.02362354 +6 10.9063434 -0.78028435 +7 4.95127823 1.42956045 +8 2.21453206 -0.91614511 +9 0.84879228 0.17298079 +10 0.33951691 0.42148207 +11 0.13580676 -1.09430238 +12 0.05432270 1.65119816 +13 0.02172908 -1.36539511 D 13 - 1 670.9882690000 -0.00005403 - 2 282.6429100000 0.01211015 - 3 122.3620420000 0.00925630 - 4 52.4010462000 0.19028355 - 5 23.8324082000 0.13453284 - 6 10.9063434000 0.92708082 - 7 4.9512782300 -2.32367351 - 8 2.2145320600 2.17283603 - 9 0.8487922800 -1.63517371 - 10 0.3395169100 1.49235744 - 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1 399867.0730000000 0.00000560 - 2 59010.2494000000 0.00002639 - 3 13374.6545000000 0.00011738 - 4 3948.3428500000 0.00050140 - 5 1395.1624400000 0.00199268 - 6 556.6893950000 0.00705845 - 7 241.9381700000 0.02084367 - 8 111.6703960000 0.04736435 - 9 53.7034817000 0.07186018 - 10 26.4970728000 0.03013442 - 11 12.8807206000 -0.13304192 - 12 6.2834775300 -0.27671235 - 13 3.0815398300 -0.14246837 - 14 1.3605819500 0.49516053 - 15 0.5442327800 0.59695704 - 16 0.2176931100 0.10210907 - 17 0.0870772400 0.00903395 - 18 0.0348309000 -0.00203403 +1 399867.073 0.00000560 +2 59010.2494 0.00002639 +3 13374.6545 0.00011738 +4 3948.34285 0.00050140 +5 1395.16244 0.00199268 +6 556.689395 0.00705845 +7 241.938170 0.02084367 +8 111.670396 0.04736435 +9 53.7034817 0.07186018 +10 26.4970728 0.03013442 +11 12.8807206 -0.13304192 +12 6.28347753 -0.27671235 +13 3.08153983 -0.14246837 +14 1.36058195 0.49516053 +15 0.54423278 0.59695704 +16 0.21769311 0.10210907 +17 0.08707724 0.00903395 +18 0.03483090 -0.00203403 P 18 - 1 399867.0730000000 -0.00000201 - 2 59010.2494000000 -0.00000946 - 3 13374.6545000000 -0.00004217 - 4 3948.3428500000 -0.00017939 - 5 1395.1624400000 -0.00071689 - 6 556.6893950000 -0.00252511 - 7 241.9381700000 -0.00751524 - 8 111.6703960000 -0.01695288 - 9 53.7034817000 -0.02609366 - 10 26.4970728000 -0.01009844 - 11 12.8807206000 0.04919849 - 12 6.2834775300 0.10562027 - 13 3.0815398300 0.05063161 - 14 1.3605819500 -0.25239110 - 15 0.5442327800 -0.28309428 - 16 0.2176931100 0.21738465 - 17 0.0870772400 0.63219923 - 18 0.0348309000 0.32661945 +1 399867.073 -0.00000201 +2 59010.2494 -0.00000946 +3 13374.6545 -0.00004217 +4 3948.34285 -0.00017939 +5 1395.16244 -0.00071689 +6 556.689395 -0.00252511 +7 241.938170 -0.00751524 +8 111.670396 -0.01695288 +9 53.7034817 -0.02609366 +10 26.4970728 -0.01009844 +11 12.8807206 0.04919849 +12 6.28347753 0.10562027 +13 3.08153983 0.05063161 +14 1.36058195 -0.25239110 +15 0.54423278 -0.28309428 +16 0.21769311 0.21738465 +17 0.08707724 0.63219923 +18 0.03483090 0.32661945 P 18 - 1 399867.0730000000 0.00000578 - 2 59010.2494000000 0.00002705 - 3 13374.6545000000 0.00012214 - 4 3948.3428500000 0.00051023 - 5 1395.1624400000 0.00208725 - 6 556.6893950000 0.00716764 - 7 241.9381700000 0.02202403 - 8 111.6703960000 0.04795587 - 9 53.7034817000 0.07791512 - 10 26.4970728000 0.02218047 - 11 12.8807206000 -0.14844676 - 12 6.2834775300 -0.32522655 - 13 3.0815398300 -0.11918165 - 14 1.3605819500 1.25188201 - 15 0.5442327800 -0.52191921 - 16 0.2176931100 -0.87783309 - 17 0.0870772400 0.29364372 - 18 0.0348309000 0.51548047 +1 399867.073 0.00000578 +2 59010.2494 0.00002705 +3 13374.6545 0.00012214 +4 3948.34285 0.00051023 +5 1395.16244 0.00208725 +6 556.689395 0.00716764 +7 241.938170 0.02202403 +8 111.670396 0.04795587 +9 53.7034817 0.07791512 +10 26.4970728 0.02218047 +11 12.8807206 -0.14844676 +12 6.28347753 -0.32522655 +13 3.08153983 -0.11918165 +14 1.36058195 1.25188201 +15 0.54423278 -0.52191921 +16 0.21769311 -0.87783309 +17 0.08707724 0.29364372 +18 0.03483090 0.51548047 P 18 - 1 399867.0730000000 -0.00000613 - 2 59010.2494000000 -0.00002759 - 3 13374.6545000000 -0.00013544 - 4 3948.3428500000 -0.00049587 - 5 1395.1624400000 -0.00239044 - 6 556.6893950000 -0.00679764 - 7 241.9381700000 -0.02592286 - 8 111.6703960000 -0.04311448 - 9 53.7034817000 -0.10291243 - 10 26.4970728000 0.02836013 - 11 12.8807206000 0.08077844 - 12 6.2834775300 0.56706865 - 13 3.0815398300 -0.39179264 - 14 1.3605819500 -1.14589449 - 15 0.5442327800 1.85494051 - 16 0.2176931100 -0.79848326 - 17 0.0870772400 -0.91520568 - 18 0.0348309000 1.11719453 +1 399867.073 -0.00000613 +2 59010.2494 -0.00002759 +3 13374.6545 -0.00013544 +4 3948.34285 -0.00049587 +5 1395.16244 -0.00239044 +6 556.689395 -0.00679764 +7 241.938170 -0.02592286 +8 111.670396 -0.04311448 +9 53.7034817 -0.10291243 +10 26.4970728 0.02836013 +11 12.8807206 0.08077844 +12 6.28347753 0.56706865 +13 3.08153983 -0.39179264 +14 1.36058195 -1.14589449 +15 0.54423278 1.85494051 +16 0.21769311 -0.79848326 +17 0.08707724 -0.91520568 +18 0.03483090 1.11719453 P 18 - 1 399867.0730000000 0.00000981 - 2 59010.2494000000 0.00004104 - 3 13374.6545000000 0.00023247 - 4 3948.3428500000 0.00066717 - 5 1395.1624400000 0.00430784 - 6 556.6893950000 0.00863577 - 7 241.9381700000 0.04853288 - 8 111.6703960000 0.04756535 - 9 53.7034817000 0.22047742 - 10 26.4970728000 -0.20119193 - 11 12.8807206000 0.12162586 - 12 6.2834775300 -1.60844491 - 13 3.0815398300 2.66629669 - 14 1.3605819500 -1.32496800 - 15 0.5442327800 -0.79239574 - 16 0.2176931100 2.24287053 - 17 0.0870772400 -2.39450463 - 18 0.0348309000 1.24027670 +1 399867.073 0.00000981 +2 59010.2494 0.00004104 +3 13374.6545 0.00023247 +4 3948.34285 0.00066717 +5 1395.16244 0.00430784 +6 556.689395 0.00863577 +7 241.938170 0.04853288 +8 111.670396 0.04756535 +9 53.7034817 0.22047742 +10 26.4970728 -0.20119193 +11 12.8807206 0.12162586 +12 6.28347753 -1.60844491 +13 3.08153983 2.66629669 +14 1.36058195 -1.32496800 +15 0.54423278 -0.79239574 +16 0.21769311 2.24287053 +17 0.08707724 -2.39450463 +18 0.03483090 1.24027670 P 18 - 1 399867.0730000000 -0.00001267 - 2 59010.2494000000 -0.00005980 - 3 13374.6545000000 -0.00026691 - 4 3948.3428500000 -0.00113648 - 5 1395.1624400000 -0.00459311 - 6 556.6893950000 -0.01619498 - 7 241.9381700000 -0.04996945 - 8 111.6703960000 -0.11299978 - 9 53.7034817000 -0.16926093 - 10 26.4970728000 0.03871893 - 11 12.8807206000 0.52321208 - 12 6.2834775300 0.94545126 - 13 3.0815398300 -3.39189015 - 14 1.3605819500 4.19252473 - 15 0.5442327800 -3.90084608 - 16 0.2176931100 3.33121805 - 17 0.0870772400 -2.28837376 - 18 0.0348309000 0.93589377 +1 399867.073 -0.00001267 +2 59010.2494 -0.00005980 +3 13374.6545 -0.00026691 +4 3948.34285 -0.00113648 +5 1395.16244 -0.00459311 +6 556.689395 -0.01619498 +7 241.938170 -0.04996945 +8 111.670396 -0.11299978 +9 53.7034817 -0.16926093 +10 26.4970728 0.03871893 +11 12.8807206 0.52321208 +12 6.28347753 0.94545126 +13 3.08153983 -3.39189015 +14 1.36058195 4.19252473 +15 0.54423278 -3.90084608 +16 0.21769311 3.33121805 +17 0.08707724 -2.28837376 +18 0.03483090 0.93589377 P 18 - 1 399867.0730000000 0.00002380 - 2 59010.2494000000 0.00014366 - 3 13374.6545000000 0.00034459 - 4 3948.3428500000 0.00342619 - 5 1395.1624400000 0.00405122 - 6 556.6893950000 0.05440611 - 7 241.9381700000 0.03551361 - 8 111.6703960000 0.45451613 - 9 53.7034817000 -0.26700172 - 10 26.4970728000 0.97605873 - 11 12.8807206000 -4.43031801 - 12 6.2834775300 7.18877029 - 13 3.0815398300 -6.31202455 - 14 1.3605819500 3.79074235 - 15 0.5442327800 -2.16680147 - 16 0.2176931100 1.33673029 - 17 0.0870772400 -0.74267413 - 18 0.0348309000 0.26616443 +1 399867.073 0.00002380 +2 59010.2494 0.00014366 +3 13374.6545 0.00034459 +4 3948.34285 0.00342619 +5 1395.16244 0.00405122 +6 556.689395 0.05440611 +7 241.938170 0.03551361 +8 111.670396 0.45451613 +9 53.7034817 -0.26700172 +10 26.4970728 0.97605873 +11 12.8807206 -4.43031801 +12 6.28347753 7.18877029 +13 3.08153983 -6.31202455 +14 1.36058195 3.79074235 +15 0.54423278 -2.16680147 +16 0.21769311 1.33673029 +17 0.08707724 -0.74267413 +18 0.03483090 0.26616443 D 13 - 1 714.9048700000 0.00103998 - 2 300.7834610000 0.00382410 - 3 130.1552850000 0.02192122 - 4 55.6894104000 0.08202089 - 5 25.3288149000 0.21495161 - 6 11.6108648000 0.37434986 - 7 5.2894980200 0.37938670 - 8 2.3803949200 0.16695881 - 9 0.9420891700 0.01784014 - 10 0.3768356600 -0.00070911 - 11 0.1507342600 0.00051181 - 12 0.0602937000 -0.00019663 - 13 0.0241174800 0.00007000 +1 714.904870 0.00103998 +2 300.783461 0.00382410 +3 130.155285 0.02192122 +4 55.6894104 0.08202089 +5 25.3288149 0.21495161 +6 11.6108648 0.37434986 +7 5.28949802 0.37938670 +8 2.38039492 0.16695881 +9 0.94208917 0.01784014 +10 0.37683566 -0.00070911 +11 0.15073426 0.00051181 +12 0.06029370 -0.00019663 +13 0.02411748 0.00007000 D 13 - 1 714.9048700000 -0.00026243 - 2 300.7834610000 -0.00091772 - 3 130.1552850000 -0.00552929 - 4 55.6894104000 -0.02024873 - 5 25.3288149000 -0.05516928 - 6 11.6108648000 -0.08990735 - 7 5.2894980200 -0.08694091 - 8 2.3803949200 0.08261889 - 9 0.9420891700 0.36045952 - 10 0.3768356600 0.42979952 - 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1 714.9048700000 -0.00035979 - 2 300.7834610000 -0.00040712 - 3 130.1552850000 -0.00691238 - 4 55.6894104000 -0.01422379 - 5 25.3288149000 -0.06795020 - 6 11.6108648000 -0.06184126 - 7 5.2894980200 -0.21232584 - 8 2.3803949200 0.32071824 - 9 0.9420891700 0.58318130 - 10 0.3768356600 -0.69574013 - 11 0.1507342600 -0.19319939 - 12 0.0602937000 0.17108352 - 13 0.0241174800 0.67995749 +1 714.904870 -0.00035979 +2 300.783461 -0.00040712 +3 130.155285 -0.00691238 +4 55.6894104 -0.01422379 +5 25.3288149 -0.06795020 +6 11.6108648 -0.06184126 +7 5.28949802 -0.21232584 +8 2.38039492 0.32071824 +9 0.94208917 0.58318130 +10 0.37683566 -0.69574013 +11 0.15073426 -0.19319939 +12 0.06029370 0.17108352 +13 0.02411748 0.67995749 D 13 - 1 714.9048700000 0.00044214 - 2 300.7834610000 -0.00024055 - 3 130.1552850000 0.00787750 - 4 55.6894104000 0.00560974 - 5 25.3288149000 0.07719789 - 6 11.6108648000 0.02555741 - 7 5.2894980200 0.34286389 - 8 2.3803949200 -0.63140890 - 9 0.9420891700 -0.25445649 - 10 0.3768356600 1.03894395 - 11 0.1507342600 -0.52381671 - 12 0.0602937000 -0.73344062 - 13 0.0241174800 0.98367424 +1 714.904870 0.00044214 +2 300.783461 -0.00024055 +3 130.155285 0.00787750 +4 55.6894104 0.00560974 +5 25.3288149 0.07719789 +6 11.6108648 0.02555741 +7 5.28949802 0.34286389 +8 2.38039492 -0.63140890 +9 0.94208917 -0.25445649 +10 0.37683566 1.03894395 +11 0.15073426 -0.52381671 +12 0.06029370 -0.73344062 +13 0.02411748 0.98367424 D 13 - 1 714.9048700000 -0.00074202 - 2 300.7834610000 -0.00058561 - 3 130.1552850000 -0.01400796 - 4 55.6894104000 -0.02580690 - 5 25.3288149000 -0.14332619 - 6 11.6108648000 -0.11406091 - 7 5.2894980200 -0.40478231 - 8 2.3803949200 1.46696850 - 9 0.9420891700 -1.26117814 - 10 0.3768356600 0.07704545 - 11 0.1507342600 1.10803757 - 12 0.0602937000 -1.46854526 - 13 0.0241174800 0.78212639 +1 714.904870 -0.00074202 +2 300.783461 -0.00058561 +3 130.155285 -0.01400796 +4 55.6894104 -0.02580690 +5 25.3288149 -0.14332619 +6 11.6108648 -0.11406091 +7 5.28949802 -0.40478231 +8 2.38039492 1.46696850 +9 0.94208917 -1.26117814 +10 0.37683566 0.07704545 +11 0.15073426 1.10803757 +12 0.06029370 -1.46854526 +13 0.02411748 0.78212639 D 13 - 1 714.9048700000 0.00028881 - 2 300.7834610000 0.00471746 - 3 130.1552850000 0.00903282 - 4 55.6894104000 0.08125415 - 5 25.3288149000 0.10823342 - 6 11.6108648000 0.39481695 - 7 5.2894980200 -0.34956700 - 8 2.3803949200 -0.82891858 - 9 0.9420891700 1.76458245 - 10 0.3768356600 -2.22370808 - 11 0.1507342600 2.27045270 - 12 0.0602937000 -1.73592511 - 13 0.0241174800 0.72893945 +1 714.904870 0.00028881 +2 300.783461 0.00471746 +3 130.155285 0.00903282 +4 55.6894104 0.08125415 +5 25.3288149 0.10823342 +6 11.6108648 0.39481695 +7 5.28949802 -0.34956700 +8 2.38039492 -0.82891858 +9 0.94208917 1.76458245 +10 0.37683566 -2.22370808 +11 0.15073426 2.27045270 +12 0.06029370 -1.73592511 +13 0.02411748 0.72893945 D 13 - 1 714.9048700000 -0.00012689 - 2 300.7834610000 0.01469021 - 3 130.1552850000 0.01045819 - 4 55.6894104000 0.23190375 - 5 25.3288149000 0.13977444 - 6 11.6108648000 1.03935631 - 7 5.2894980200 -2.68174065 - 8 2.3803949200 2.58028798 - 9 0.9420891700 -1.83931587 - 10 0.3768356600 1.39498812 - 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1 448797.4640000000 0.00002409 - 2 66010.0889000000 0.00014053 - 3 14848.3006000000 0.00035129 - 4 4345.8494800000 0.00327551 - 5 1524.8387200000 0.00417244 - 6 605.2346440000 0.05213986 - 7 261.9987570000 0.03773291 - 8 120.5889940000 0.44232323 - 9 57.8727565000 -0.22867846 - 10 28.5175070000 0.92459775 - 11 13.8673328000 -4.40707651 - 12 6.7789113800 7.26784393 - 13 3.3383524400 -6.47695843 - 14 1.4854513800 3.92536877 - 15 0.5941805500 -2.24515888 - 16 0.2376722200 1.39378386 - 17 0.0950688800 -0.77741864 - 18 0.0380275500 0.27771767 +1 448797.464 0.00002409 +2 66010.0889 0.00014053 +3 14848.3006 0.00035129 +4 4345.84948 0.00327551 +5 1524.83872 0.00417244 +6 605.234644 0.05213986 +7 261.998757 0.03773291 +8 120.588994 0.44232323 +9 57.8727565 -0.22867846 +10 28.5175070 0.92459775 +11 13.8673328 -4.40707651 +12 6.77891138 7.26784393 +13 3.33835244 -6.47695843 +14 1.48545138 3.92536877 +15 0.59418055 -2.24515888 +16 0.23767222 1.39378386 +17 0.09506888 -0.77741864 +18 0.03802755 0.27771767 D 13 - 1 713.7059090000 0.00118770 - 2 299.3774810000 0.00445183 - 3 128.9197380000 0.02512232 - 4 54.9585726000 0.09340696 - 5 24.8482899000 0.23732256 - 6 11.3512301000 0.39149705 - 7 5.1638448700 0.36339869 - 8 2.3026518300 0.13199455 - 9 0.9326882000 0.00939063 - 10 0.3730752800 0.00044247 - 11 0.1492301100 -0.00017568 - 12 0.0596920400 0.00009524 - 13 0.0238768100 -0.00003501 +1 713.705909 0.00118770 +2 299.377481 0.00445183 +3 128.919738 0.02512232 +4 54.9585726 0.09340696 +5 24.8482899 0.23732256 +6 11.3512301 0.39149705 +7 5.16384487 0.36339869 +8 2.30265183 0.13199455 +9 0.93268820 0.00939063 +10 0.37307528 0.00044247 +11 0.14923011 -0.00017568 +12 0.05969204 0.00009524 +13 0.02387681 -0.00003501 D 13 - 1 713.7059090000 -0.00031841 - 2 299.3774810000 -0.00116202 - 3 128.9197380000 -0.00675593 - 4 54.9585726000 -0.02494674 - 5 24.8482899000 -0.06501193 - 6 11.3512301000 -0.10117355 - 7 5.1638448700 -0.08037907 - 8 2.3026518300 0.13063173 - 9 0.9326882000 0.40507481 - 10 0.3730752800 0.42358130 - 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1 713.7059090000 -0.00048412 - 2 299.3774810000 -0.00049540 - 3 128.9197380000 -0.00926863 - 4 54.9585726000 -0.01759865 - 5 24.8482899000 -0.09065515 - 6 11.3512301000 -0.06812069 - 7 5.1638448700 -0.29248664 - 8 2.3026518300 0.69467760 - 9 0.9326882000 0.25252097 - 10 0.3730752800 -1.00143562 - 11 0.1492301100 0.25926312 - 12 0.0596920400 0.49628487 - 13 0.0238768100 0.20353421 +1 713.705909 -0.00048412 +2 299.377481 -0.00049540 +3 128.919738 -0.00926863 +4 54.9585726 -0.01759865 +5 24.8482899 -0.09065515 +6 11.3512301 -0.06812069 +7 5.16384487 -0.29248664 +8 2.30265183 0.69467760 +9 0.93268820 0.25252097 +10 0.37307528 -1.00143562 +11 0.14923011 0.25926312 +12 0.05969204 0.49628487 +13 0.02387681 0.20353421 D 13 - 1 713.7059090000 0.00053085 - 2 299.3774810000 0.00066474 - 3 128.9197380000 0.01025097 - 4 54.9585726000 0.02095736 - 5 24.8482899000 0.10394071 - 6 11.3512301000 0.09005130 - 7 5.1638448700 0.30375861 - 8 2.3026518300 -1.12954924 - 9 0.9326882000 0.81052567 - 10 0.3730752800 0.30495928 - 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1 713.7059090000 0.00006219 - 2 299.3774810000 0.00720949 - 3 128.9197380000 0.00710521 - 4 54.9585726000 0.11518753 - 5 24.8482899000 0.08338124 - 6 11.3512301000 0.51472463 - 7 5.1638448700 -0.99208265 - 8 2.3026518300 0.24621443 - 9 0.9326882000 0.77051334 - 10 0.3730752800 -1.55522892 - 11 0.1492301100 2.09209683 - 12 0.0596920400 -2.03786813 - 13 0.0238768100 1.10112851 +1 713.705909 0.00006219 +2 299.377481 0.00720949 +3 128.919738 0.00710521 +4 54.9585726 0.11518753 +5 24.8482899 0.08338124 +6 11.3512301 0.51472463 +7 5.16384487 -0.99208265 +8 2.30265183 0.24621443 +9 0.93268820 0.77051334 +10 0.37307528 -1.55522892 +11 0.14923011 2.09209683 +12 0.05969204 -2.03786813 +13 0.02387681 1.10112851 D 13 - 1 713.7059090000 -0.00078162 - 2 299.3774810000 -0.01119602 - 3 128.9197380000 -0.02471799 - 4 54.9585726000 -0.19940763 - 5 24.8482899000 -0.23686722 - 6 11.3512301000 -0.67203864 - 7 5.1638448700 2.30544826 - 8 2.3026518300 -2.59334523 - 9 0.9326882000 2.15883758 - 10 0.3730752800 -1.83074853 - 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1 1168.8393000000 0.00104537 - 2 487.7778290000 0.00375564 - 3 210.3917540000 0.02184210 - 4 89.7406260000 0.08436507 - 5 40.8927632000 0.22489440 - 6 18.9437760000 0.39215536 - 7 8.8330054100 0.37177704 - 8 4.0730047700 0.13089576 - 9 1.8009101700 0.00907980 - 10 0.7400261400 0.00070884 - 11 0.2728288100 -0.00026979 - 12 0.1091315200 0.00013889 - 13 0.0436526100 -0.00004907 +1 1168.83930 0.00104537 +2 487.777829 0.00375564 +3 210.391754 0.02184210 +4 89.7406260 0.08436507 +5 40.8927632 0.22489440 +6 18.9437760 0.39215536 +7 8.83300541 0.37177704 +8 4.07300477 0.13089576 +9 1.80091017 0.00907980 +10 0.74002614 0.00070884 +11 0.27282881 -0.00026979 +12 0.10913152 0.00013889 +13 0.04365261 -0.00004907 D 13 - 1 1168.8393000000 -0.00037239 - 2 487.7778290000 -0.00134300 - 3 210.3917540000 -0.00784775 - 4 89.7406260000 -0.03069389 - 5 40.8927632000 -0.08284870 - 6 18.9437760000 -0.14055380 - 7 8.8330054100 -0.10035191 - 8 4.0730047700 0.18035591 - 9 1.8009101700 0.46231468 - 10 0.7400261400 0.42704375 - 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1 1168.8393000000 -0.00043814 - 2 487.7778290000 -0.00127992 - 3 210.3917540000 -0.00907570 - 4 89.7406260000 -0.03184496 - 5 40.8927632000 -0.09834859 - 6 18.9437760000 -0.12603578 - 7 8.8330054100 -0.07900675 - 8 4.0730047700 0.45143457 - 9 1.8009101700 0.29321042 - 10 0.7400261400 -0.87659435 - 11 0.2728288100 0.13317745 - 12 0.1091315200 0.67059129 - 13 0.0436526100 0.16751281 +1 1168.83930 -0.00043814 +2 487.777829 -0.00127992 +3 210.391754 -0.00907570 +4 89.7406260 -0.03184496 +5 40.8927632 -0.09834859 +6 18.9437760 -0.12603578 +7 8.83300541 -0.07900675 +8 4.07300477 0.45143457 +9 1.80091017 0.29321042 +10 0.74002614 -0.87659435 +11 0.27282881 0.13317745 +12 0.10913152 0.67059129 +13 0.04365261 0.16751281 D 13 - 1 1168.8393000000 0.00070530 - 2 487.7778290000 0.00155847 - 3 210.3917540000 0.01430201 - 4 89.7406260000 0.04369414 - 5 40.8927632000 0.15794919 - 6 18.9437760000 0.13749201 - 7 8.8330054100 0.11691310 - 8 4.0730047700 -1.00807777 - 9 1.8009101700 0.68873198 - 10 0.7400261400 0.51662444 - 11 0.2728288100 -1.18264904 - 12 0.1091315200 0.57420845 - 13 0.0436526100 0.40933762 +1 1168.83930 0.00070530 +2 487.777829 0.00155847 +3 210.391754 0.01430201 +4 89.7406260 0.04369414 +5 40.8927632 0.15794919 +6 18.9437760 0.13749201 +7 8.83300541 0.11691310 +8 4.07300477 -1.00807777 +9 1.80091017 0.68873198 +10 0.74002614 0.51662444 +11 0.27282881 -1.18264904 +12 0.10913152 0.57420845 +13 0.04365261 0.40933762 D 13 - 1 1168.8393000000 -0.00068459 - 2 487.7778290000 -0.00305928 - 3 210.3917540000 -0.01513176 - 4 89.7406260000 -0.06861772 - 5 40.8927632000 -0.17794235 - 6 18.9437760000 -0.22620818 - 7 8.8330054100 0.15474555 - 8 4.0730047700 1.10592276 - 9 1.8009101700 -1.83709989 - 10 0.7400261400 1.38686620 - 11 0.2728288100 -0.40366119 - 12 0.1091315200 -0.63116260 - 13 0.0436526100 0.88547045 +1 1168.83930 -0.00068459 +2 487.777829 -0.00305928 +3 210.391754 -0.01513176 +4 89.7406260 -0.06861772 +5 40.8927632 -0.17794235 +6 18.9437760 -0.22620818 +7 8.83300541 0.15474555 +8 4.07300477 1.10592276 +9 1.80091017 -1.83709989 +10 0.74002614 1.38686620 +11 0.27282881 -0.40366119 +12 0.10913152 -0.63116260 +13 0.04365261 0.88547045 D 13 - 1 1168.8393000000 0.00012887 - 2 487.7778290000 0.00529429 - 3 210.3917540000 0.00652619 - 4 89.7406260000 0.09189186 - 5 40.8927632000 0.09880658 - 6 18.9437760000 0.36872417 - 7 8.8330054100 -0.74590947 - 8 4.0730047700 0.00794628 - 9 1.8009101700 1.02291525 - 10 0.7400261400 -1.59181724 - 11 0.2728288100 1.96916383 - 12 0.1091315200 -2.05481052 - 13 0.0436526100 1.23541572 +1 1168.83930 0.00012887 +2 487.777829 0.00529429 +3 210.391754 0.00652619 +4 89.7406260 0.09189186 +5 40.8927632 0.09880658 +6 18.9437760 0.36872417 +7 8.83300541 -0.74590947 +8 4.07300477 0.00794628 +9 1.80091017 1.02291525 +10 0.74002614 -1.59181724 +11 0.27282881 1.96916383 +12 0.10913152 -2.05481052 +13 0.04365261 1.23541572 D 13 - 1 1168.8393000000 -0.00004096 - 2 487.7778290000 0.01411668 - 3 210.3917540000 0.01019235 - 4 89.7406260000 0.24400104 - 5 40.8927632000 0.20162567 - 6 18.9437760000 0.74472891 - 7 8.8330054100 -2.67193849 - 8 4.0730047700 3.28070812 - 9 1.8009101700 -2.55028597 - 10 0.7400261400 1.60936336 - 11 0.2728288100 -1.07161659 - 12 0.1091315200 0.74608727 - 13 0.0436526100 -0.33509459 +1 1168.83930 -0.00004096 +2 487.777829 0.01411668 +3 210.391754 0.01019235 +4 89.7406260 0.24400104 +5 40.8927632 0.20162567 +6 18.9437760 0.74472891 +7 8.83300541 -2.67193849 +8 4.07300477 3.28070812 +9 1.80091017 -2.55028597 +10 0.74002614 1.60936336 +11 0.27282881 -1.07161659 +12 0.10913152 0.74608727 +13 0.04365261 -0.33509459 F 5 - 1 2.5682770000 0.49012676 - 2 1.0273100000 0.50065865 - 3 0.4109240000 0.19536384 - 4 0.1643690000 -0.00099666 - 5 0.0657470000 0.00560668 +1 2.568277 0.49012676 +2 1.027310 0.50065865 +3 0.410924 0.19536384 +4 0.164369 -0.00099666 +5 0.065747 0.00560668 F 5 - 1 2.5682770000 -0.75589062 - 2 1.0273100000 0.21470214 - 3 0.4109240000 0.66426558 - 4 0.1643690000 0.14287890 - 5 0.0657470000 0.02239308 +1 2.568277 -0.75589062 +2 1.027310 0.21470214 +3 0.410924 0.66426558 +4 0.164369 0.14287890 +5 0.065747 0.02239308 F 5 - 1 2.5682770000 0.85460200 - 2 1.0273100000 -1.15161472 - 3 0.4109240000 0.34682279 - 4 0.1643690000 0.58997173 - 5 0.0657470000 0.08634058 +1 2.568277 0.85460200 +2 1.027310 -1.15161472 +3 0.410924 0.34682279 +4 0.164369 0.58997173 +5 0.065747 0.08634058 F 5 - 1 2.5682770000 -0.65454730 - 2 1.0273100000 1.37361142 - 3 0.4109240000 -1.63575660 - 4 0.1643690000 1.03737391 - 5 0.0657470000 0.18328144 +1 2.568277 -0.65454730 +2 1.027310 1.37361142 +3 0.410924 -1.63575660 +4 0.164369 1.03737391 +5 0.065747 0.18328144 F 5 - 1 2.5682770000 0.18610835 - 2 1.0273100000 -0.51927634 - 3 0.4109240000 0.99957134 - 4 0.1643690000 -1.52798458 - 5 0.0657470000 1.40121310 +1 2.568277 0.18610835 +2 1.027310 -0.51927634 +3 0.410924 0.99957134 +4 0.164369 -1.52798458 +5 0.065747 1.40121310 G 3 - 1 2.8513420000 0.48991187 - 2 0.9545000000 0.63969271 - 3 0.3818000000 0.07274733 +1 2.851342 0.48991187 +2 0.954500 0.63969271 +3 0.381800 0.07274733 G 3 - 1 2.8513420000 -0.81305503 - 2 0.9545000000 0.41914695 - 3 0.3818000000 0.54169300 +1 2.851342 -0.81305503 +2 0.954500 0.41914695 +3 0.381800 0.54169300 G 3 - 1 2.8513420000 0.65935935 - 2 0.9545000000 -1.17706157 - 3 0.3818000000 1.12902156 +1 2.851342 0.65935935 +2 0.954500 -1.17706157 +3 0.381800 1.12902156 TIN S 22 - 1 30478431.60000000 0.00026705 - 2 4625993.260000000 0.00071657 - 3 976417.8340000000 0.00197671 - 4 248618.7950000000 0.00490564 - 5 72736.2434000000 0.01181000 - 6 23688.1235000000 0.02795950 - 7 8402.6191600000 0.06580018 - 8 3188.6352200000 0.14866853 - 9 1274.9867600000 0.28935885 - 10 532.1923070000 0.38205848 - 11 229.8104080000 0.22254427 - 12 98.2017082000 0.02348928 - 13 44.8412729000 0.00116135 - 14 20.8208529000 -0.00119845 - 15 9.7434960500 0.00084561 - 16 4.5342422900 -0.00055567 - 17 2.0262982900 0.00029815 - 18 0.8494045800 -0.00013639 - 19 0.3202787900 0.00005800 - 20 0.1008304000 -0.00002749 - 21 0.0403321600 0.00001606 - 22 0.0161328600 -0.00000493 +1 30478431.6 0.00026705 +2 4625993.26 0.00071657 +3 976417.834 0.00197671 +4 248618.795 0.00490564 +5 72736.2434 0.01181000 +6 23688.1235 0.02795950 +7 8402.61916 0.06580018 +8 3188.63522 0.14866853 +9 1274.98676 0.28935885 +10 532.192307 0.38205848 +11 229.810408 0.22254427 +12 98.2017082 0.02348928 +13 44.8412729 0.00116135 +14 20.8208529 -0.00119845 +15 9.74349605 0.00084561 +16 4.53424229 -0.00055567 +17 2.02629829 0.00029815 +18 0.84940458 -0.00013639 +19 0.32027879 0.00005800 +20 0.10083040 -0.00002749 +21 0.04033216 0.00001606 +22 0.01613286 -0.00000493 S 22 - 1 30478431.60000000 -0.00009159 - 2 4625993.260000000 -0.00024610 - 3 976417.8340000000 -0.00068050 - 4 248618.7950000000 -0.00169691 - 5 72736.2434000000 -0.00411913 - 6 23688.1235000000 -0.00990560 - 7 8402.6191600000 -0.02399014 - 8 3188.6352200000 -0.05746567 - 9 1274.9867600000 -0.12628460 - 10 532.1923070000 -0.21407622 - 11 229.8104080000 -0.15039124 - 12 98.2017082000 0.34255445 - 13 44.8412729000 0.64258385 - 14 20.8208529000 0.19702277 - 15 9.7434960500 0.00771614 - 16 4.5342422900 -0.00049979 - 17 2.0262982900 0.00040131 - 18 0.8494045800 -0.00033796 - 19 0.3202787900 0.00013688 - 20 0.1008304000 -0.00008605 - 21 0.0403321600 0.00004227 - 22 0.0161328600 -0.00001350 +1 30478431.6 -0.00009159 +2 4625993.26 -0.00024610 +3 976417.834 -0.00068050 +4 248618.795 -0.00169691 +5 72736.2434 -0.00411913 +6 23688.1235 -0.00990560 +7 8402.61916 -0.02399014 +8 3188.63522 -0.05746567 +9 1274.98676 -0.12628460 +10 532.192307 -0.21407622 +11 229.810408 -0.15039124 +12 98.2017082 0.34255445 +13 44.8412729 0.64258385 +14 20.8208529 0.19702277 +15 9.74349605 0.00771614 +16 4.53424229 -0.00049979 +17 2.02629829 0.00040131 +18 0.84940458 -0.00033796 +19 0.32027879 0.00013688 +20 0.10083040 -0.00008605 +21 0.04033216 0.00004227 +22 0.01613286 -0.00001350 S 22 - 1 30478431.60000000 0.00004045 - 2 4625993.260000000 0.00010871 - 3 976417.8340000000 0.00030071 - 4 248618.7950000000 0.00075037 - 5 72736.2434000000 0.00182365 - 6 23688.1235000000 0.00439556 - 7 8402.6191600000 0.01068948 - 8 3188.6352200000 0.02583177 - 9 1274.9867600000 0.05782214 - 10 532.1923070000 0.10208857 - 11 229.8104080000 0.07616977 - 12 98.2017082000 -0.23168260 - 13 44.8412729000 -0.62698767 - 14 20.8208529000 -0.08014233 - 15 9.7434960500 0.89787907 - 16 4.5342422900 0.39977856 - 17 2.0262982900 0.00015134 - 18 0.8494045800 0.00753004 - 19 0.3202787900 -0.00255977 - 20 0.1008304000 0.00150253 - 21 0.0403321600 -0.00075156 - 22 0.0161328600 0.00023832 +1 30478431.6 0.00004045 +2 4625993.26 0.00010871 +3 976417.834 0.00030071 +4 248618.795 0.00075037 +5 72736.2434 0.00182365 +6 23688.1235 0.00439556 +7 8402.61916 0.01068948 +8 3188.63522 0.02583177 +9 1274.98676 0.05782214 +10 532.192307 0.10208857 +11 229.810408 0.07616977 +12 98.2017082 -0.23168260 +13 44.8412729 -0.62698767 +14 20.8208529 -0.08014233 +15 9.74349605 0.89787907 +16 4.53424229 0.39977856 +17 2.02629829 0.00015134 +18 0.84940458 0.00753004 +19 0.32027879 -0.00255977 +20 0.10083040 0.00150253 +21 0.04033216 -0.00075156 +22 0.01613286 0.00023832 S 22 - 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3 0.4283300000 -0.29300388 - 4 0.1713320000 0.74826365 - 5 0.0685300000 0.15070680 +1 2.884249 0.82335546 +2 1.153699 -0.75255169 +3 0.428330 -0.29300388 +4 0.171332 0.74826365 +5 0.068530 0.15070680 F 5 - 1 2.8842490000 -0.81900059 - 2 1.1536990000 1.43368408 - 3 0.4283300000 -1.39693019 - 4 0.1713320000 0.58859725 - 5 0.0685300000 0.35140361 +1 2.884249 -0.81900059 +2 1.153699 1.43368408 +3 0.428330 -1.39693019 +4 0.171332 0.58859725 +5 0.068530 0.35140361 F 5 - 1 2.8842490000 0.28364345 - 2 1.1536990000 -0.65524125 - 3 0.4283300000 1.13801354 - 4 0.1713320000 -1.62596614 - 5 0.0685300000 1.35576033 +1 2.884249 0.28364345 +2 1.153699 -0.65524125 +3 0.428330 1.13801354 +4 0.171332 -1.62596614 +5 0.068530 1.35576033 G 3 - 1 1.4421230000 0.86295642 - 2 0.5354120000 0.19631286 - 3 0.2141640000 0.07990827 +1 1.442123 0.86295642 +2 0.535412 0.19631286 +3 0.214164 0.07990827 G 3 - 1 1.4421230000 -0.71117014 - 2 0.5354120000 0.85869978 - 3 0.2141640000 0.33949406 +1 1.442123 -0.71117014 +2 0.535412 0.85869978 +3 0.214164 0.33949406 G 3 - 1 1.4421230000 0.48151690 - 2 0.5354120000 -1.18362744 - 3 0.2141640000 1.21685278 +1 1.442123 0.48151690 +2 0.535412 -1.18362744 +3 0.214164 1.21685278 ANTIMONY S 22 - 1 31912527.40000000 0.00027571 - 2 4923608.240000000 0.00072510 - 3 1048962.800000000 0.00198952 - 4 268441.9890000000 0.00489973 - 5 78744.8335000000 0.01171377 - 6 25675.1302000000 0.02750491 - 7 9110.4449200000 0.06421658 - 8 3456.8815700000 0.14443375 - 9 1381.8946700000 0.28236293 - 10 576.7000620000 0.38096982 - 11 249.1459130000 0.23362558 - 12 106.6087260000 0.02824629 - 13 48.7373776000 0.00068817 - 14 22.6659456000 -0.00089570 - 15 10.6388170000 0.00067842 - 16 4.9856431200 -0.00047333 - 17 2.2474087000 0.00026195 - 18 0.9570448300 -0.00012144 - 19 0.3662607600 0.00005218 - 20 0.1193512900 -0.00002542 - 21 0.0477405200 0.00001411 - 22 0.0190962000 -0.00000431 +1 31912527.4 0.00027571 +2 4923608.24 0.00072510 +3 1048962.80 0.00198952 +4 268441.989 0.00489973 +5 78744.8335 0.01171377 +6 25675.1302 0.02750491 +7 9110.44492 0.06421658 +8 3456.88157 0.14443375 +9 1381.89467 0.28236293 +10 576.700062 0.38096982 +11 249.145913 0.23362558 +12 106.608726 0.02824629 +13 48.7373776 0.00068817 +14 22.6659456 -0.00089570 +15 10.6388170 0.00067842 +16 4.98564312 -0.00047333 +17 2.24740870 0.00026195 +18 0.95704483 -0.00012144 +19 0.36626076 0.00005218 +20 0.11935129 -0.00002542 +21 0.04774052 0.00001411 +22 0.01909620 -0.00000431 S 22 - 1 31912527.40000000 -0.00009493 - 2 4923608.240000000 -0.00024999 - 3 1048962.800000000 -0.00068757 - 4 268441.9890000000 -0.00170131 - 5 78744.8335000000 -0.00410134 - 6 25675.1302000000 -0.00977818 - 7 9110.4449200000 -0.02348866 - 8 3456.8815700000 -0.05588815 - 9 1381.8946700000 -0.12292969 - 10 576.7000620000 -0.21083879 - 11 249.1459130000 -0.16037203 - 12 106.6087260000 0.31311048 - 13 48.7373776000 0.64860547 - 14 22.6659456000 0.21919381 - 15 10.6388170000 0.00860451 - 16 4.9856431200 0.00010754 - 17 2.2474087000 0.00008757 - 18 0.9570448300 -0.00021671 - 19 0.3662607600 0.00009113 - 20 0.1193512900 -0.00004848 - 21 0.0477405200 0.00002636 - 22 0.0190962000 -0.00000815 +1 31912527.4 -0.00009493 +2 4923608.24 -0.00024999 +3 1048962.80 -0.00068757 +4 268441.989 -0.00170131 +5 78744.8335 -0.00410134 +6 25675.1302 -0.00977818 +7 9110.44492 -0.02348866 +8 3456.88157 -0.05588815 +9 1381.89467 -0.12292969 +10 576.700062 -0.21083879 +11 249.145913 -0.16037203 +12 106.608726 0.31311048 +13 48.7373776 0.64860547 +14 22.6659456 0.21919381 +15 10.6388170 0.00860451 +16 4.98564312 0.00010754 +17 2.24740870 0.00008757 +18 0.95704483 -0.00021671 +19 0.36626076 0.00009113 +20 0.11935129 -0.00004848 +21 0.04774052 0.00002636 +22 0.01909620 -0.00000815 S 22 - 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3 0.4125170000 -0.44618247 - 4 0.1650070000 0.86337819 - 5 0.0660030000 -0.03749185 +1 3.595381 0.86831971 +2 1.438153 -0.72332826 +3 0.412517 -0.44618247 +4 0.165007 0.86337819 +5 0.066003 -0.03749185 F 5 - 1 3.5953810000 -0.83124098 - 2 1.4381530000 1.20481677 - 3 0.4125170000 -1.24196284 - 4 0.1650070000 0.90214785 - 5 0.0660030000 0.09428580 +1 3.595381 -0.83124098 +2 1.438153 1.20481677 +3 0.412517 -1.24196284 +4 0.165007 0.90214785 +5 0.066003 0.09428580 F 5 - 1 3.5953810000 0.17794248 - 2 1.4381530000 -0.32936368 - 3 0.4125170000 0.67270522 - 4 0.1650070000 -1.30919456 - 5 0.0660030000 1.39424082 +1 3.595381 0.17794248 +2 1.438153 -0.32936368 +3 0.412517 0.67270522 +4 0.165007 -1.30919456 +5 0.066003 1.39424082 G 3 - 1 1.7976910000 0.68823044 - 2 0.7190760000 0.30457108 - 3 0.2876310000 0.24942622 +1 1.797691 0.68823044 +2 0.719076 0.30457108 +3 0.287631 0.24942622 G 3 - 1 1.7976910000 -0.80418727 - 2 0.7190760000 0.49355421 - 3 0.2876310000 0.59359206 +1 1.797691 -0.80418727 +2 0.719076 0.49355421 +3 0.287631 0.59359206 G 3 - 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1 1299065.810000000 -0.00000764 - 2 187865.2500000000 -0.00002992 - 3 39958.5855000000 -0.00013339 - 4 10832.1862000000 -0.00042163 - 5 3536.3661200000 -0.00215639 - 6 1325.4810100000 -0.00528175 - 7 549.0325220000 -0.02580404 - 8 244.4861360000 -0.03684940 - 9 114.4643140000 -0.14116011 - 10 55.4357363000 0.06157994 - 11 26.8008008000 -0.04382355 - 12 13.2396634000 1.13924435 - 13 6.6223517300 -1.61498241 - 14 3.0913372600 0.01689230 - 15 1.4150859900 1.79857525 - 16 0.5350473800 -2.89910781 - 17 0.2227547500 3.20715849 - 18 0.0831393500 -2.67670057 - 19 0.0332557400 1.40680843 +1 1299065.81 -0.00000764 +2 187865.250 -0.00002992 +3 39958.5855 -0.00013339 +4 10832.1862 -0.00042163 +5 3536.36612 -0.00215639 +6 1325.48101 -0.00528175 +7 549.032522 -0.02580404 +8 244.486136 -0.03684940 +9 114.464314 -0.14116011 +10 55.4357363 0.06157994 +11 26.8008008 -0.04382355 +12 13.2396634 1.13924435 +13 6.62235173 -1.61498241 +14 3.09133726 0.01689230 +15 1.41508599 1.79857525 +16 0.53504738 -2.89910781 +17 0.22275475 3.20715849 +18 0.08313935 -2.67670057 +19 0.03325574 1.40680843 P 19 - 1 1299065.810000000 0.00001449 - 2 187865.2500000000 0.00005724 - 3 39958.5855000000 0.00025135 - 4 10832.1862000000 0.00081602 - 5 3536.3661200000 0.00404677 - 6 1325.4810100000 0.01034508 - 7 549.0325220000 0.04855211 - 8 244.4861360000 0.07416747 - 9 114.4643140000 0.26762791 - 10 55.4357363000 -0.11733705 - 11 26.8008008000 -0.06541456 - 12 13.2396634000 -2.39878438 - 13 6.6223517300 5.61468306 - 14 3.0913372600 -6.22838153 - 15 1.4150859900 4.52225968 - 16 0.5350473800 -2.88978752 - 17 0.2227547500 2.00794083 - 18 0.0831393500 -1.18744139 - 19 0.0332557400 0.50742127 +1 1299065.81 0.00001449 +2 187865.250 0.00005724 +3 39958.5855 0.00025135 +4 10832.1862 0.00081602 +5 3536.36612 0.00404677 +6 1325.48101 0.01034508 +7 549.032522 0.04855211 +8 244.486136 0.07416747 +9 114.464314 0.26762791 +10 55.4357363 -0.11733705 +11 26.8008008 -0.06541456 +12 13.2396634 -2.39878438 +13 6.62235173 5.61468306 +14 3.09133726 -6.22838153 +15 1.41508599 4.52225968 +16 0.53504738 -2.88978752 +17 0.22275475 2.00794083 +18 0.08313935 -1.18744139 +19 0.03325574 0.50742127 D 13 - 1 1599.0311100000 0.00086578 - 2 667.0029370000 0.00301631 - 3 288.2344770000 0.01769495 - 4 123.6147960000 0.07019215 - 5 56.5829476000 0.19882811 - 6 26.3774552000 0.37502252 - 7 12.4441726000 0.39106630 - 8 5.8929720600 0.16097100 - 9 2.6953325000 0.01590160 - 10 1.1771745200 0.00035879 - 11 0.4587172900 -0.00014135 - 12 0.1834869100 0.00005167 - 13 0.0733947600 -0.00002151 +1 1599.03111 0.00086578 +2 667.002937 0.00301631 +3 288.234477 0.01769495 +4 123.614796 0.07019215 +5 56.5829476 0.19882811 +6 26.3774552 0.37502252 +7 12.4441726 0.39106630 +8 5.89297206 0.16097100 +9 2.69533250 0.01590160 +10 1.17717452 0.00035879 +11 0.45871729 -0.00014135 +12 0.18348691 0.00005167 +13 0.07339476 -0.00002151 D 13 - 1 1599.0311100000 -0.00035726 - 2 667.0029370000 -0.00124179 - 3 288.2344770000 -0.00736148 - 4 123.6147960000 -0.02944887 - 5 56.5829476000 -0.08502547 - 6 26.3774552000 -0.15690859 - 7 12.4441726000 -0.13412574 - 8 5.8929720600 0.15918364 - 9 2.6953325000 0.48907478 - 10 1.1771745200 0.42591076 - 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1 1599.0311100000 -0.00043387 - 2 667.0029370000 -0.00137567 - 3 288.2344770000 -0.00890169 - 4 123.6147960000 -0.03403718 - 5 56.5829476000 -0.10548282 - 6 26.3774552000 -0.16997069 - 7 12.4441726000 -0.11605977 - 8 5.8929720600 0.39226714 - 9 2.6953325000 0.63050395 - 10 1.1771745200 -0.87373743 - 11 0.4587172900 -0.36937104 - 12 0.1834869100 0.73354229 - 13 0.0733947600 0.12168166 +1 1599.03111 -0.00043387 +2 667.002937 -0.00137567 +3 288.234477 -0.00890169 +4 123.614796 -0.03403718 +5 56.5829476 -0.10548282 +6 26.3774552 -0.16997069 +7 12.4441726 -0.11605977 +8 5.89297206 0.39226714 +9 2.69533250 0.63050395 +10 1.17717452 -0.87373743 +11 0.45871729 -0.36937104 +12 0.18348691 0.73354229 +13 0.07339476 0.12168166 D 13 - 1 1599.0311100000 0.00058788 - 2 667.0029370000 0.00124374 - 3 288.2344770000 0.01171463 - 4 123.6147960000 0.03637321 - 5 56.5829476000 0.13961041 - 6 26.3774552000 0.15555050 - 7 12.4441726000 0.13729012 - 8 5.8929720600 -0.80427032 - 9 2.6953325000 0.08592017 - 10 1.1771745200 1.15713860 - 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1 1599.0311100000 0.00056954 - 2 667.0029370000 0.00353306 - 3 288.2344770000 0.01319588 - 4 123.6147960000 0.07548171 - 5 56.5829476000 0.18350111 - 6 26.3774552000 0.29741361 - 7 12.4441726000 -0.36179133 - 8 5.8929720600 -0.95762074 - 9 2.6953325000 2.19579797 - 10 1.1771745200 -2.40122401 - 11 0.4587172900 2.16526823 - 12 0.1834869100 -1.82697185 - 13 0.0733947600 1.01708040 +1 1599.03111 0.00056954 +2 667.002937 0.00353306 +3 288.234477 0.01319588 +4 123.614796 0.07548171 +5 56.5829476 0.18350111 +6 26.3774552 0.29741361 +7 12.4441726 -0.36179133 +8 5.89297206 -0.95762074 +9 2.69533250 2.19579797 +10 1.17717452 -2.40122401 +11 0.45871729 2.16526823 +12 0.18348691 -1.82697185 +13 0.07339476 1.01708040 D 13 - 1 1599.0311100000 -0.00029805 - 2 667.0029370000 0.01454523 - 3 288.2344770000 0.00513435 - 4 123.6147960000 0.24623310 - 5 56.5829476000 0.20513650 - 6 26.3774552000 0.89988215 - 7 12.4441726000 -3.04361886 - 8 5.8929720600 3.72973271 - 9 2.6953325000 -2.88002045 - 10 1.1771745200 1.71321514 - 11 0.4587172900 -0.95185240 - 12 0.1834869100 0.55674590 - 13 0.0733947600 -0.23340677 +1 1599.03111 -0.00029805 +2 667.002937 0.01454523 +3 288.234477 0.00513435 +4 123.614796 0.24623310 +5 56.5829476 0.20513650 +6 26.3774552 0.89988215 +7 12.4441726 -3.04361886 +8 5.89297206 3.72973271 +9 2.69533250 -2.88002045 +10 1.17717452 1.71321514 +11 0.45871729 -0.95185240 +12 0.18348691 0.55674590 +13 0.07339476 -0.23340677 F 5 - 1 3.9452090000 0.47046768 - 2 1.5780830000 0.54047827 - 3 0.4459470000 0.21604061 - 4 0.1783790000 -0.01426013 - 5 0.0713515000 0.01794154 +1 3.945209 0.47046768 +2 1.578083 0.54047827 +3 0.445947 0.21604061 +4 0.178379 -0.01426013 +5 0.0713515 0.01794154 F 5 - 1 3.9452090000 -0.34613639 - 2 1.5780830000 -0.15607712 - 3 0.4459470000 0.76675575 - 4 0.1783790000 0.28257779 - 5 0.0713515000 0.02345444 +1 3.945209 -0.34613639 +2 1.578083 -0.15607712 +3 0.445947 0.76675575 +4 0.178379 0.28257779 +5 0.0713515 0.02345444 F 5 - 1 3.9452090000 0.84805401 - 2 1.5780830000 -0.71683286 - 3 0.4459470000 -0.44463128 - 4 0.1783790000 0.91985143 - 5 0.0713515000 -0.08429512 +1 3.945209 0.84805401 +2 1.578083 -0.71683286 +3 0.445947 -0.44463128 +4 0.178379 0.91985143 +5 0.0713515 -0.08429512 F 5 - 1 3.9452090000 -0.85477268 - 2 1.5780830000 1.20797744 - 3 0.4459470000 -1.23514560 - 4 0.1783790000 0.99226133 - 5 0.0713515000 0.00751731 +1 3.945209 -0.85477268 +2 1.578083 1.20797744 +3 0.445947 -1.23514560 +4 0.178379 0.99226133 +5 0.0713515 0.00751731 F 5 - 1 3.9452090000 0.14880806 - 2 1.5780830000 -0.27311635 - 3 0.4459470000 0.58215997 - 4 0.1783790000 -1.21218101 - 5 0.0713515000 1.39521186 +1 3.945209 0.14880806 +2 1.578083 -0.27311635 +3 0.445947 0.58215997 +4 0.178379 -1.21218101 +5 0.0713515 1.39521186 G 3 - 1 1.9726030000 0.57455266 - 2 0.5574330000 0.55722600 - 3 0.2229730000 0.15224571 +1 1.972603 0.57455266 +2 0.557433 0.55722600 +3 0.222973 0.15224571 G 3 - 1 1.9726030000 -0.83822982 - 2 0.5574330000 0.55942259 - 3 0.2229730000 0.35699683 +1 1.972603 -0.83822982 +2 0.557433 0.55942259 +3 0.222973 0.35699683 G 3 - 1 1.9726030000 0.39125023 - 2 0.5574330000 -1.06443465 - 3 0.2229730000 1.17849315 +1 1.972603 0.39125023 +2 0.557433 -1.06443465 +3 0.222973 1.17849315 XENON S 22 - 1 35044079.40000000 0.00031191 - 2 5694148.440000000 0.00076886 - 3 1251157.830000000 0.00207695 - 4 325944.6470000000 0.00499412 - 5 96607.0889000000 0.01170246 - 6 31673.3690000000 0.02683848 - 7 11267.6559000000 0.06122168 - 8 4278.7124600000 0.13550423 - 9 1709.9932500000 0.26624179 - 10 713.1429590000 0.37587734 - 11 308.1573620000 0.25826436 - 12 132.2859320000 0.04131896 - 13 60.5723333000 -0.00050040 - 14 28.2650951000 -0.00001534 - 15 13.3648811000 0.00014717 - 16 6.3553168700 -0.00018043 - 17 2.9255127200 0.00011692 - 18 1.2911876200 -0.00005573 - 19 0.5061540200 0.00002461 - 20 0.1758702000 -0.00001225 - 21 0.0703480800 0.00000635 - 22 0.0281392300 -0.00000190 +1 35044079.4 0.00031191 +2 5694148.44 0.00076886 +3 1251157.83 0.00207695 +4 325944.647 0.00499412 +5 96607.0889 0.01170246 +6 31673.3690 0.02683848 +7 11267.6559 0.06122168 +8 4278.71246 0.13550423 +9 1709.99325 0.26624179 +10 713.142959 0.37587734 +11 308.157362 0.25826436 +12 132.285932 0.04131896 +13 60.5723333 -0.00050040 +14 28.2650951 -0.00001534 +15 13.3648811 0.00014717 +16 6.35531687 -0.00018043 +17 2.92551272 0.00011692 +18 1.29118762 -0.00005573 +19 0.50615402 0.00002461 +20 0.17587020 -0.00001225 +21 0.07034808 0.00000635 +22 0.02813923 -0.00000190 S 22 - 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1 124.4884330000 0.00314922 - 2 60.8649496000 0.01061535 - 3 29.4359584000 0.03957776 - 4 14.7004768000 0.10310920 - 5 7.2480285700 0.21890239 - 6 3.5082442800 0.31319851 - 7 1.6543097900 0.33820074 - 8 0.7425709200 0.25752680 - 9 0.3153723300 0.13177956 - 10 0.1261489300 -0.00458906 - 11 0.0504595700 0.02734621 +1 124.488433 0.00314922 +2 60.8649496 0.01061535 +3 29.4359584 0.03957776 +4 14.7004768 0.10310920 +5 7.24802857 0.21890239 +6 3.50824428 0.31319851 +7 1.65430979 0.33820074 +8 0.74257092 0.25752680 +9 0.31537233 0.13177956 +10 0.12614893 -0.00458906 +11 0.05045957 0.02734621 F 11 - 1 124.4884330000 -0.00253177 - 2 60.8649496000 -0.00898279 - 3 29.4359584000 -0.03190847 - 4 14.7004768000 -0.08681879 - 5 7.2480285700 -0.17201866 - 6 3.5082442800 -0.23513735 - 7 1.6543097900 -0.12662095 - 8 0.7425709200 0.32902945 - 9 0.3153723300 0.44215744 - 10 0.1261489300 0.35155096 - 11 0.0504595700 0.03035645 +1 124.488433 -0.00253177 +2 60.8649496 -0.00898279 +3 29.4359584 -0.03190847 +4 14.7004768 -0.08681879 +5 7.24802857 -0.17201866 +6 3.50824428 -0.23513735 +7 1.65430979 -0.12662095 +8 0.74257092 0.32902945 +9 0.31537233 0.44215744 +10 0.12614893 0.35155096 +11 0.05045957 0.03035645 F 11 - 1 124.4884330000 0.00191557 - 2 60.8649496000 0.01019277 - 3 29.4359584000 0.02400945 - 4 14.7004768000 0.09350676 - 5 7.2480285700 0.13248476 - 6 3.5082442800 0.31320721 - 7 1.6543097900 -0.05722087 - 8 0.7425709200 -0.76723694 - 9 0.3153723300 0.16885305 - 10 0.1261489300 0.55480183 - 11 0.0504595700 0.21171268 +1 124.488433 0.00191557 +2 60.8649496 0.01019277 +3 29.4359584 0.02400945 +4 14.7004768 0.09350676 +5 7.24802857 0.13248476 +6 3.50824428 0.31320721 +7 1.65430979 -0.05722087 +8 0.74257092 -0.76723694 +9 0.31537233 0.16885305 +10 0.12614893 0.55480183 +11 0.05045957 0.21171268 F 11 - 1 124.4884330000 -0.00041385 - 2 60.8649496000 -0.00513587 - 3 29.4359584000 -0.00513478 - 4 14.7004768000 -0.04517951 - 5 7.2480285700 -0.03290903 - 6 3.5082442800 -0.18674370 - 7 1.6543097900 0.17471946 - 8 0.7425709200 0.23407470 - 9 0.3153723300 -0.15117870 - 10 0.1261489300 -0.73082764 - 11 0.0504595700 1.22426428 +1 124.488433 -0.00041385 +2 60.8649496 -0.00513587 +3 29.4359584 -0.00513478 +4 14.7004768 -0.04517951 +5 7.24802857 -0.03290903 +6 3.50824428 -0.18674370 +7 1.65430979 0.17471946 +8 0.74257092 0.23407470 +9 0.31537233 -0.15117870 +10 0.12614893 -0.73082764 +11 0.05045957 1.22426428 F 11 - 1 124.4884330000 0.00091117 - 2 60.8649496000 0.01648876 - 3 29.4359584000 0.01084271 - 4 14.7004768000 0.14114454 - 5 7.2480285700 0.05970432 - 6 3.5082442800 0.56700068 - 7 1.6543097900 -1.02982714 - 8 0.7425709200 -0.02245109 - 9 0.3153723300 1.20679248 - 10 0.1261489300 -1.30556992 - 11 0.0504595700 0.57199378 +1 124.488433 0.00091117 +2 60.8649496 0.01648876 +3 29.4359584 0.01084271 +4 14.7004768 0.14114454 +5 7.24802857 0.05970432 +6 3.50824428 0.56700068 +7 1.65430979 -1.02982714 +8 0.74257092 -0.02245109 +9 0.31537233 1.20679248 +10 0.12614893 -1.30556992 +11 0.05045957 0.57199378 F 11 - 1 124.4884330000 -0.00733582 - 2 60.8649496000 -0.01373825 - 3 29.4359584000 -0.08965027 - 4 14.7004768000 -0.13945723 - 5 7.2480285700 -0.47309102 - 6 3.5082442800 0.07163298 - 7 1.6543097900 1.35645866 - 8 0.7425709200 -1.95749735 - 9 0.3153723300 1.66831271 - 10 0.1261489300 -1.03653754 - 11 0.0504595700 0.36120304 +1 124.488433 -0.00733582 +2 60.8649496 -0.01373825 +3 29.4359584 -0.08965027 +4 14.7004768 -0.13945723 +5 7.24802857 -0.47309102 +6 3.50824428 0.07163298 +7 1.65430979 1.35645866 +8 0.74257092 -1.95749735 +9 0.31537233 1.66831271 +10 0.12614893 -1.03653754 +11 0.05045957 0.36120304 F 11 - 1 124.4884330000 0.01746076 - 2 60.8649496000 0.01317868 - 3 29.4359584000 0.22517695 - 4 14.7004768000 0.13735647 - 5 7.2480285700 1.05507482 - 6 3.5082442800 -2.47992822 - 7 1.6543097900 2.44016592 - 8 0.7425709200 -1.73173188 - 9 0.3153723300 1.06928412 - 10 0.1261489300 -0.54828078 - 11 0.0504595700 0.18278624 +1 124.488433 0.01746076 +2 60.8649496 0.01317868 +3 29.4359584 0.22517695 +4 14.7004768 0.13735647 +5 7.24802857 1.05507482 +6 3.50824428 -2.47992822 +7 1.65430979 2.44016592 +8 0.74257092 -1.73173188 +9 0.31537233 1.06928412 +10 0.12614893 -0.54828078 +11 0.05045957 0.18278624 G 4 - 1 2.8404050000 0.20750136 - 2 1.1361620000 0.54975822 - 3 0.4544650000 0.42278944 - 4 0.1817860000 0.07942438 +1 2.840405 0.20750136 +2 1.136162 0.54975822 +3 0.454465 0.42278944 +4 0.181786 0.07942438 G 4 - 1 2.8404050000 -0.49472113 - 2 1.1361620000 -0.37035411 - 3 0.4544650000 0.57116729 - 4 0.1817860000 0.41548047 +1 2.840405 -0.49472113 +2 1.136162 -0.37035411 +3 0.454465 0.57116729 +4 0.181786 0.41548047 G 4 - 1 2.8404050000 0.91531469 - 2 1.1361620000 -0.69658886 - 3 0.4544650000 -0.21673697 - 4 0.1817860000 0.72616243 +1 2.840405 0.91531469 +2 1.136162 -0.69658886 +3 0.454465 -0.21673697 +4 0.181786 0.72616243 G 4 - 1 2.8404050000 -0.73327667 - 2 1.1361620000 1.31330688 - 3 0.4544650000 -1.44825735 - 4 0.1817860000 0.97829306 +1 2.840405 -0.73327667 +2 1.136162 1.31330688 +3 0.454465 -1.44825735 +4 0.181786 0.97829306 H 2 - 1 1.3633940 0.70371057 - 2 0.5453580 0.43437085 +1 1.363394 0.70371057 +2 0.545358 0.43437085 H 2 - 1 1.3633940 -0.93259909 - 2 0.5453580 1.08456056 +1 1.363394 -0.93259909 +2 0.545358 1.08456056 NEODYMIUM S 25 - 1 46423811.40000000 0.00036636 - 2 8793995.870000000 0.00073475 - 3 2140753.570000000 0.00192140 - 4 596157.9620000001 0.00427903 - 5 184797.3100000000 0.00950043 - 6 62395.6575000000 0.02040064 - 7 22629.0774000000 0.04372477 - 8 8704.4709400000 0.09249901 - 9 3511.7777600000 0.18598002 - 10 1475.1418500000 0.31405178 - 11 641.9174170000 0.34775327 - 12 285.7113850000 0.16005612 - 13 131.2792100000 0.00917877 - 14 62.4821754000 0.00330961 - 15 30.3476501000 -0.00249468 - 16 15.0097769000 0.00167580 - 17 7.3231114200 -0.00106617 - 18 3.5107142500 0.00060283 - 19 1.6198745600 -0.00028643 - 20 0.6344435700 0.00013035 - 21 0.2537774200 -0.00007349 - 22 0.1015109700 0.00004239 - 23 0.0406043900 -0.00002337 - 24 0.0162417500 0.00001091 - 25 0.0064967000 -0.00000315 +1 46423811.4 0.00036636 +2 8793995.87 0.00073475 +3 2140753.57 0.00192140 +4 596157.962 0.00427903 +5 184797.310 0.00950043 +6 62395.6575 0.02040064 +7 22629.0774 0.04372477 +8 8704.47094 0.09249901 +9 3511.77776 0.18598002 +10 1475.14185 0.31405178 +11 641.917417 0.34775327 +12 285.711385 0.16005612 +13 131.279210 0.00917877 +14 62.4821754 0.00330961 +15 30.3476501 -0.00249468 +16 15.0097769 0.00167580 +17 7.32311142 -0.00106617 +18 3.51071425 0.00060283 +19 1.61987456 -0.00028643 +20 0.63444357 0.00013035 +21 0.25377742 -0.00007349 +22 0.10151097 0.00004239 +23 0.04060439 -0.00002337 +24 0.01624175 0.00001091 +25 0.00649670 -0.00000315 S 25 - 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13 0.2507631700 0.50345172 - 14 0.0833774700 0.27550665 - 15 0.0333509900 0.02558123 +1 3511.77776 0.00005297 +2 1475.14185 0.00016370 +3 641.917417 0.00096065 +4 285.711385 0.00392667 +5 131.279210 0.01437997 +6 62.4821754 0.03458385 +7 30.3476501 0.05654112 +8 15.0097769 0.01944264 +9 7.32311142 -0.09312351 +10 3.51071425 -0.20550177 +11 1.61987456 -0.02443580 +12 0.63444357 0.41125239 +13 0.25076317 0.50345172 +14 0.08337747 0.27550665 +15 0.03335099 0.02558123 D 15 - 1 3511.7777600000 -0.00006934 - 2 1475.1418500000 -0.00017941 - 3 641.9174170000 -0.00124574 - 4 285.7113850000 -0.00458428 - 5 131.2792100000 -0.01818001 - 6 62.4821754000 -0.04064687 - 7 30.3476501000 -0.07458209 - 8 15.0097769000 -0.01772067 - 9 7.3231114200 0.09634184 - 10 3.5107142500 0.33414142 - 11 1.6198745600 -0.06956814 - 12 0.6344435700 -0.85553251 - 13 0.2507631700 0.22072354 - 14 0.0833774700 0.69474750 - 15 0.0333509900 0.04233717 +1 3511.77776 -0.00006934 +2 1475.14185 -0.00017941 +3 641.917417 -0.00124574 +4 285.711385 -0.00458428 +5 131.279210 -0.01818001 +6 62.4821754 -0.04064687 +7 30.3476501 -0.07458209 +8 15.0097769 -0.01772067 +9 7.32311142 0.09634184 +10 3.51071425 0.33414142 +11 1.61987456 -0.06956814 +12 0.63444357 -0.85553251 +13 0.25076317 0.22072354 +14 0.08337747 0.69474750 +15 0.03335099 0.04233717 D 15 - 1 3511.7777600000 0.00007276 - 2 1475.1418500000 0.00008970 - 3 641.9174170000 0.00127346 - 4 285.7113850000 0.00324706 - 5 131.2792100000 0.01735256 - 6 62.4821754000 0.02956056 - 7 30.3476501000 0.07814330 - 8 15.0097769000 -0.00856126 - 9 7.3231114200 -0.03622357 - 10 3.5107142500 -0.48203453 - 11 1.6198745600 0.53562717 - 12 0.6344435700 0.35150504 - 13 0.2507631700 -0.74212750 - 14 0.0833774700 -0.08355930 - 15 0.0333509900 0.91401955 +1 3511.77776 0.00007276 +2 1475.14185 0.00008970 +3 641.917417 0.00127346 +4 285.711385 0.00324706 +5 131.279210 0.01735256 +6 62.4821754 0.02956056 +7 30.3476501 0.07814330 +8 15.0097769 -0.00856126 +9 7.32311142 -0.03622357 +10 3.51071425 -0.48203453 +11 1.61987456 0.53562717 +12 0.63444357 0.35150504 +13 0.25076317 -0.74212750 +14 0.08337747 -0.08355930 +15 0.03335099 0.91401955 D 15 - 1 3511.7777600000 -0.00008936 - 2 1475.1418500000 -0.00010098 - 3 641.9174170000 -0.00156027 - 4 285.7113850000 -0.00383812 - 5 131.2792100000 -0.02113533 - 6 62.4821754000 -0.03514213 - 7 30.3476501000 -0.09648528 - 8 15.0097769000 0.01059127 - 9 7.3231114200 0.04867258 - 10 3.5107142500 0.62426048 - 11 1.6198745600 -0.82873382 - 12 0.6344435700 -0.19005627 - 13 0.2507631700 1.16402768 - 14 0.0833774700 -1.62798157 - 15 0.0333509900 1.18708783 +1 3511.77776 -0.00008936 +2 1475.14185 -0.00010098 +3 641.917417 -0.00156027 +4 285.711385 -0.00383812 +5 131.279210 -0.02113533 +6 62.4821754 -0.03514213 +7 30.3476501 -0.09648528 +8 15.0097769 0.01059127 +9 7.32311142 0.04867258 +10 3.51071425 0.62426048 +11 1.61987456 -0.82873382 +12 0.63444357 -0.19005627 +13 0.25076317 1.16402768 +14 0.08337747 -1.62798157 +15 0.03335099 1.18708783 D 15 - 1 3511.7777600000 0.00012068 - 2 1475.1418500000 0.00045064 - 3 641.9174170000 0.00219829 - 4 285.7113850000 0.01014737 - 5 131.2792100000 0.03388263 - 6 62.4821754000 0.09046611 - 7 30.3476501000 0.13539364 - 8 15.0097769000 0.10116068 - 9 7.3231114200 -0.50316699 - 10 3.5107142500 -0.65791320 - 11 1.6198745600 2.07457911 - 12 0.6344435700 -2.24627273 - 13 0.2507631700 1.69594092 - 14 0.0833774700 -1.00942850 - 15 0.0333509900 0.40241242 +1 3511.77776 0.00012068 +2 1475.14185 0.00045064 +3 641.917417 0.00219829 +4 285.711385 0.01014737 +5 131.279210 0.03388263 +6 62.4821754 0.09046611 +7 30.3476501 0.13539364 +8 15.0097769 0.10116068 +9 7.32311142 -0.50316699 +10 3.51071425 -0.65791320 +11 1.61987456 2.07457911 +12 0.63444357 -2.24627273 +13 0.25076317 1.69594092 +14 0.08337747 -1.00942850 +15 0.03335099 0.40241242 D 15 - 1 3511.7777600000 -0.00002853 - 2 1475.1418500000 -0.00179125 - 3 641.9174170000 -0.00104358 - 4 285.7113850000 -0.02919094 - 5 131.2792100000 -0.03699001 - 6 62.4821754000 -0.25377013 - 7 30.3476501000 -0.03421445 - 8 15.0097769000 -0.63230205 - 9 7.3231114200 2.88760774 - 10 3.5107142500 -3.86419013 - 11 1.6198745600 2.74340001 - 12 0.6344435700 -1.47363975 - 13 0.2507631700 0.78578684 - 14 0.0833774700 -0.37222581 - 15 0.0333509900 0.14223000 +1 3511.77776 -0.00002853 +2 1475.14185 -0.00179125 +3 641.917417 -0.00104358 +4 285.711385 -0.02919094 +5 131.279210 -0.03699001 +6 62.4821754 -0.25377013 +7 30.3476501 -0.03421445 +8 15.0097769 -0.63230205 +9 7.32311142 2.88760774 +10 3.51071425 -3.86419013 +11 1.61987456 2.74340001 +12 0.63444357 -1.47363975 +13 0.25076317 0.78578684 +14 0.08337747 -0.37222581 +15 0.03335099 0.14223000 F 11 - 1 133.6419420000 0.00308432 - 2 65.0608992000 0.01060267 - 3 31.3890844000 0.04013250 - 4 15.6316425000 0.10500651 - 5 7.7058889100 0.22300929 - 6 3.7123992900 0.31948567 - 7 1.7410794200 0.33824990 - 8 0.7789124600 0.25295787 - 9 0.3273796700 0.12454814 - 10 0.1309518700 -0.00963779 - 11 0.0523807500 0.02681389 +1 133.641942 0.00308432 +2 65.0608992 0.01060267 +3 31.3890844 0.04013250 +4 15.6316425 0.10500651 +5 7.70588891 0.22300929 +6 3.71239929 0.31948567 +7 1.74107942 0.33824990 +8 0.77891246 0.25295787 +9 0.32737967 0.12454814 +10 0.13095187 -0.00963779 +11 0.05238075 0.02681389 F 11 - 1 133.6419420000 -0.00271706 - 2 65.0608992000 -0.00965408 - 3 31.3890844000 -0.03552332 - 4 15.6316425000 -0.09548874 - 5 7.7058889100 -0.19150875 - 6 3.7123992900 -0.24332584 - 7 1.7410794200 -0.09311464 - 8 0.7789124600 0.36003013 - 9 0.3273796700 0.44293816 - 10 0.1309518700 0.34276698 - 11 0.0523807500 -0.05874619 +1 133.641942 -0.00271706 +2 65.0608992 -0.00965408 +3 31.3890844 -0.03552332 +4 15.6316425 -0.09548874 +5 7.70588891 -0.19150875 +6 3.71239929 -0.24332584 +7 1.74107942 -0.09311464 +8 0.77891246 0.36003013 +9 0.32737967 0.44293816 +10 0.13095187 0.34276698 +11 0.05238075 -0.05874619 F 11 - 1 133.6419420000 0.00220267 - 2 65.0608992000 0.01120050 - 3 31.3890844000 0.02900896 - 4 15.6316425000 0.10537920 - 5 7.7058889100 0.15901557 - 6 3.7123992900 0.31281804 - 7 1.7410794200 -0.16284176 - 8 0.7789124600 -0.71313785 - 9 0.3273796700 0.20550623 - 10 0.1309518700 0.77426969 - 11 0.0523807500 -0.15837607 +1 133.641942 0.00220267 +2 65.0608992 0.01120050 +3 31.3890844 0.02900896 +4 15.6316425 0.10537920 +5 7.70588891 0.15901557 +6 3.71239929 0.31281804 +7 1.74107942 -0.16284176 +8 0.77891246 -0.71313785 +9 0.32737967 0.20550623 +10 0.13095187 0.77426969 +11 0.05238075 -0.15837607 F 11 - 1 133.6419420000 -0.00003724 - 2 65.0608992000 -0.00074428 - 3 31.3890844000 -0.00058397 - 4 15.6316425000 -0.00676998 - 5 7.7058889100 -0.00486082 - 6 3.7123992900 -0.02544226 - 7 1.7410794200 0.03292041 - 8 0.7789124600 -0.05238476 - 9 0.3273796700 0.19911882 - 10 0.1309518700 -0.75117325 - 11 0.0523807500 1.32043654 +1 133.641942 -0.00003724 +2 65.0608992 -0.00074428 +3 31.3890844 -0.00058397 +4 15.6316425 -0.00676998 +5 7.70588891 -0.00486082 +6 3.71239929 -0.02544226 +7 1.74107942 0.03292041 +8 0.77891246 -0.05238476 +9 0.32737967 0.19911882 +10 0.13095187 -0.75117325 +11 0.05238075 1.32043654 F 11 - 1 133.6419420000 0.00258437 - 2 65.0608992000 0.01783390 - 3 31.3890844000 0.03383753 - 4 15.6316425000 0.16104490 - 5 7.7058889100 0.17333973 - 6 3.7123992900 0.41323774 - 7 1.7410794200 -1.08003733 - 8 0.7789124600 0.18547206 - 9 0.3273796700 1.00715873 - 10 0.1309518700 -1.09460298 - 11 0.0523807500 0.32958841 +1 133.641942 0.00258437 +2 65.0608992 0.01783390 +3 31.3890844 0.03383753 +4 15.6316425 0.16104490 +5 7.70588891 0.17333973 +6 3.71239929 0.41323774 +7 1.74107942 -1.08003733 +8 0.77891246 0.18547206 +9 0.32737967 1.00715873 +10 0.13095187 -1.09460298 +11 0.05238075 0.32958841 F 11 - 1 133.6419420000 -0.00909020 - 2 65.0608992000 -0.01553781 - 3 31.3890844000 -0.11659698 - 4 15.6316425000 -0.16148708 - 5 7.7058889100 -0.56340684 - 6 3.7123992900 0.52679338 - 7 1.7410794200 0.79139331 - 8 0.7789124600 -1.65342787 - 9 0.3273796700 1.60879980 - 10 0.1309518700 -1.04692727 - 11 0.0523807500 0.32587664 +1 133.641942 -0.00909020 +2 65.0608992 -0.01553781 +3 31.3890844 -0.11659698 +4 15.6316425 -0.16148708 +5 7.70588891 -0.56340684 +6 3.71239929 0.52679338 +7 1.74107942 0.79139331 +8 0.77891246 -1.65342787 +9 0.32737967 1.60879980 +10 0.13095187 -1.04692727 +11 0.05238075 0.32587664 F 11 - 1 133.6419420000 0.01442476 - 2 65.0608992000 0.03502500 - 3 31.3890844000 0.19138185 - 4 15.6316425000 0.31998804 - 5 7.7058889100 0.57786442 - 6 3.7123992900 -2.08704501 - 7 1.7410794200 2.40792584 - 8 0.7789124600 -1.87541844 - 9 0.3273796700 1.21542811 - 10 0.1309518700 -0.64441537 - 11 0.0523807500 0.20712998 +1 133.641942 0.01442476 +2 65.0608992 0.03502500 +3 31.3890844 0.19138185 +4 15.6316425 0.31998804 +5 7.70588891 0.57786442 +6 3.71239929 -2.08704501 +7 1.74107942 2.40792584 +8 0.77891246 -1.87541844 +9 0.32737967 1.21542811 +10 0.13095187 -0.64441537 +11 0.05238075 0.20712998 G 4 - 1 3.2445170000 0.25656739 - 2 1.2978070000 0.50498705 - 3 0.5191220000 0.43782374 - 4 0.2076490000 0.07918903 +1 3.244517 0.25656739 +2 1.297807 0.50498705 +3 0.519122 0.43782374 +4 0.207649 0.07918903 G 4 - 1 3.2445170000 -0.67482025 - 2 1.2978070000 -0.18568319 - 3 0.5191220000 0.56659623 - 4 0.2076490000 0.30156598 +1 3.244517 -0.67482025 +2 1.297807 -0.18568319 +3 0.519122 0.56659623 +4 0.207649 0.30156598 G 4 - 1 3.2445170000 0.80787327 - 2 1.2978070000 -0.78549983 - 3 0.5191220000 -0.10078586 - 4 0.2076490000 0.77700862 +1 3.244517 0.80787327 +2 1.297807 -0.78549983 +3 0.519122 -0.10078586 +4 0.207649 0.77700862 G 4 - 1 3.2445170000 -0.69959456 - 2 1.2978070000 1.32018941 - 3 0.5191220000 -1.45826055 - 4 0.2076490000 0.98099311 +1 3.244517 -0.69959456 +2 1.297807 1.32018941 +3 0.519122 -1.45826055 +4 0.207649 0.98099311 H 2 - 1 1.5573680000 0.67638978 - 2 0.6229460000 0.46561804 +1 1.557368 0.67638978 +2 0.622946 0.46561804 H 2 - 1 1.5573680000 -0.95259793 - 2 0.6229460000 1.07151565 +1 1.557368 -0.95259793 +2 0.622946 1.07151565 PROMETHIUM S 25 - 1 47141420.50000000 0.00038558 - 2 9019630.250000000 0.00076039 - 3 2210953.170000000 0.00198402 - 4 618449.1530000000 0.00438821 - 5 192254.4190000000 0.00970082 - 6 65021.1229000000 0.02071600 - 7 23600.5179000000 0.04415715 - 8 9079.6985000000 0.09287526 - 9 3661.8957400000 0.18588574 - 10 1537.1301500000 0.31325110 - 11 668.3521880000 0.34742150 - 12 297.3237830000 0.16084469 - 13 136.5481540000 0.00943747 - 14 64.9781522000 0.00329172 - 15 31.5757304000 -0.00249228 - 16 15.6307482000 0.00167577 - 17 7.6272848600 -0.00106328 - 18 3.6558164400 0.00059870 - 19 1.6841365600 -0.00028207 - 20 0.6545856900 0.00012789 - 21 0.2618342800 -0.00007286 - 22 0.1047337100 0.00004211 - 23 0.0418934800 -0.00002324 - 24 0.0167573900 0.00001085 - 25 0.0067029500 -0.00000313 +1 47141420.5 0.00038558 +2 9019630.25 0.00076039 +3 2210953.17 0.00198402 +4 618449.153 0.00438821 +5 192254.419 0.00970082 +6 65021.1229 0.02071600 +7 23600.5179 0.04415715 +8 9079.69850 0.09287526 +9 3661.89574 0.18588574 +10 1537.13015 0.31325110 +11 668.352188 0.34742150 +12 297.323783 0.16084469 +13 136.548154 0.00943747 +14 64.9781522 0.00329172 +15 31.5757304 -0.00249228 +16 15.6307482 0.00167577 +17 7.62728486 -0.00106328 +18 3.65581644 0.00059870 +19 1.68413656 -0.00028207 +20 0.65458569 0.00012789 +21 0.26183428 -0.00007286 +22 0.10473371 0.00004211 +23 0.04189348 -0.00002324 +24 0.01675739 0.00001085 +25 0.00670295 -0.00000313 S 25 - 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1 142.9547620000 0.00300691 - 2 69.3214227000 0.01052454 - 3 33.3795133000 0.04033979 - 4 16.5777000000 0.10621031 - 5 8.1646478400 0.22529914 - 6 3.9181768300 0.32238559 - 7 1.8280515600 0.33696463 - 8 0.8143264000 0.25160399 - 9 0.3393331100 0.12264721 - 10 0.1357332400 -0.00406388 - 11 0.0542933000 0.01611788 +1 142.954762 0.00300691 +2 69.3214227 0.01052454 +3 33.3795133 0.04033979 +4 16.5777000 0.10621031 +5 8.16464784 0.22529914 +6 3.91817683 0.32238559 +7 1.82805156 0.33696463 +8 0.81432640 0.25160399 +9 0.33933311 0.12264721 +10 0.13573324 -0.00406388 +11 0.05429330 0.01611788 F 11 - 1 142.9547620000 -0.00286512 - 2 69.3214227000 -0.01032581 - 3 33.3795133000 -0.03861515 - 4 16.5777000000 -0.10418388 - 5 8.1646478400 -0.20691406 - 6 3.9181768300 -0.25007681 - 7 1.8280515600 -0.06722478 - 8 0.8143264000 0.37659331 - 9 0.3393331100 0.43925236 - 10 0.1357332400 0.30049943 - 11 0.0542933000 -0.03376965 +1 142.954762 -0.00286512 +2 69.3214227 -0.01032581 +3 33.3795133 -0.03861515 +4 16.5777000 -0.10418388 +5 8.16464784 -0.20691406 +6 3.91817683 -0.25007681 +7 1.82805156 -0.06722478 +8 0.81432640 0.37659331 +9 0.33933311 0.43925236 +10 0.13573324 0.30049943 +11 0.05429330 -0.03376965 F 11 - 1 142.9547620000 0.00240654 - 2 69.3214227000 0.01183483 - 3 33.3795133000 0.03270729 - 4 16.5777000000 0.11442808 - 5 8.1646478400 0.16985345 - 6 3.9181768300 0.28876186 - 7 1.8280515600 -0.22154137 - 8 0.8143264000 -0.66347130 - 9 0.3393331100 0.32324264 - 10 0.1357332400 0.51249397 - 11 0.0542933000 0.17994172 +1 142.954762 0.00240654 +2 69.3214227 0.01183483 +3 33.3795133 0.03270729 +4 16.5777000 0.11442808 +5 8.16464784 0.16985345 +6 3.91817683 0.28876186 +7 1.82805156 -0.22154137 +8 0.81432640 -0.66347130 +9 0.33933311 0.32324264 +10 0.13573324 0.51249397 +11 0.05429330 0.17994172 F 11 - 1 142.9547620000 -0.00073345 - 2 69.3214227000 -0.00458231 - 3 33.3795133000 -0.01009459 - 4 16.5777000000 -0.04337010 - 5 8.1646478400 -0.05191260 - 6 3.9181768300 -0.11566358 - 7 1.8280515600 0.14422327 - 8 0.8143264000 0.14844381 - 9 0.3393331100 -0.03446205 - 10 0.1357332400 -0.75111056 - 11 0.0542933000 1.26503117 +1 142.954762 -0.00073345 +2 69.3214227 -0.00458231 +3 33.3795133 -0.01009459 +4 16.5777000 -0.04337010 +5 8.16464784 -0.05191260 +6 3.91817683 -0.11566358 +7 1.82805156 0.14422327 +8 0.81432640 0.14844381 +9 0.33933311 -0.03446205 +10 0.13573324 -0.75111056 +11 0.05429330 1.26503117 F 11 - 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1 142.9547620000 0.01220354 - 2 69.3214227000 0.02183833 - 3 33.3795133000 0.17072794 - 4 16.5777000000 0.25253573 - 5 8.1646478400 0.67749157 - 6 3.9181768300 -2.15588184 - 7 1.8280515600 2.47417860 - 8 0.8143264000 -1.95329924 - 9 0.3393331100 1.31345689 - 10 0.1357332400 -0.73976117 - 11 0.0542933000 0.25032731 +1 142.954762 0.01220354 +2 69.3214227 0.02183833 +3 33.3795133 0.17072794 +4 16.5777000 0.25253573 +5 8.16464784 0.67749157 +6 3.91817683 -2.15588184 +7 1.82805156 2.47417860 +8 0.81432640 -1.95329924 +9 0.33933311 1.31345689 +10 0.13573324 -0.73976117 +11 0.05429330 0.25032731 G 4 - 1 3.7132870000 0.26424784 - 2 1.4853150000 0.48714761 - 3 0.5941260000 0.44797924 - 4 0.2376504000 0.08753068 +1 3.713287 0.26424784 +2 1.485315 0.48714761 +3 0.5941260 0.44797924 +4 0.2376504 0.08753068 G 4 - 1 3.7132870000 -0.68344341 - 2 1.4853150000 -0.19468485 - 3 0.5941260000 0.59078094 - 4 0.2376504000 0.26498099 +1 3.713287 -0.68344341 +2 1.485315 -0.19468485 +3 0.5941260 0.59078094 +4 0.2376504 0.26498099 G 4 - 1 3.7132870000 0.77646980 - 2 1.4853150000 -0.77441954 - 3 0.5941260000 -0.11698662 - 4 0.2376504000 0.79892832 +1 3.713287 0.77646980 +2 1.485315 -0.77441954 +3 0.5941260 -0.11698662 +4 0.2376504 0.79892832 G 4 - 1 3.7132870000 -0.72351531 - 2 1.4853150000 1.33209057 - 3 0.5941260000 -1.44430334 - 4 0.2376504000 0.97321028 +1 3.713287 -0.72351531 +2 1.485315 1.33209057 +3 0.5941260 -1.44430334 +4 0.2376504 0.97321028 H 2 - 1 1.7823780000 0.65941649 - 2 0.7129512000 0.48451737 +1 1.7823780 0.65941649 +2 0.7129512 0.48451737 H 2 - 1 1.7823780000 -0.96442652 - 2 0.7129512000 1.06310467 +1 1.7823780 -0.96442652 +2 0.7129512 1.06310467 SAMARIUM S 25 - 1 47004000.90000000 0.00041058 - 2 9115615.200000000 0.00079216 - 3 2256227.100000000 0.00206243 - 4 635273.4140000000 0.00452265 - 5 198388.8020000000 0.00994947 - 6 67300.8138000000 0.02111441 - 7 24475.6946000000 0.04474118 - 8 9426.4246400000 0.09351765 - 9 3802.9168300000 0.18620476 - 10 1595.9590200000 0.31277510 - 11 693.5997000000 0.34671225 - 12 308.4373100000 0.16085818 - 13 141.6306120000 0.00952653 - 14 67.3983911000 0.00327802 - 15 32.7737247000 -0.00248658 - 16 16.2400278000 0.00166757 - 17 7.9257453400 -0.00104849 - 18 3.7979755900 0.00058069 - 19 1.7469253800 -0.00026432 - 20 0.6739391500 0.00010928 - 21 0.2625727100 -0.00005102 - 22 0.0858166900 0.00002449 - 23 0.0307700300 -0.00001520 - 24 0.0123080100 0.00000824 - 25 0.0049232000 -0.00000250 +1 47004000.9 0.00041058 +2 9115615.20 0.00079216 +3 2256227.10 0.00206243 +4 635273.414 0.00452265 +5 198388.802 0.00994947 +6 67300.8138 0.02111441 +7 24475.6946 0.04474118 +8 9426.42464 0.09351765 +9 3802.91683 0.18620476 +10 1595.95902 0.31277510 +11 693.599700 0.34671225 +12 308.437310 0.16085818 +13 141.630612 0.00952653 +14 67.3983911 0.00327802 +15 32.7737247 -0.00248658 +16 16.2400278 0.00166757 +17 7.92574534 -0.00104849 +18 3.79797559 0.00058069 +19 1.74692538 -0.00026432 +20 0.67393915 0.00010928 +21 0.26257271 -0.00005102 +22 0.08581669 0.00002449 +23 0.03077003 -0.00001520 +24 0.01230801 0.00000824 +25 0.00492320 -0.00000250 S 25 - 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1 6.1045880000 0.65081148 - 2 2.4418350000 -0.32289362 - 3 0.9767340000 -0.63687282 - 4 0.3906936000 0.97460933 +1 6.104588 0.65081148 +2 2.441835 -0.32289362 +3 0.976734 -0.63687282 +4 0.3906936 0.97460933 G 4 - 1 6.1045880000 -0.93909303 - 2 2.4418350000 1.49222011 - 3 0.9767340000 -1.31411853 - 4 0.3906936000 0.72687910 +1 6.104588 -0.93909303 +2 2.441835 1.49222011 +3 0.976734 -1.31411853 +4 0.3906936 0.72687910 H 2 - 1 2.9302020000 0.40511889 - 2 1.1720810000 0.72847636 +1 2.930202 0.40511889 +2 1.172081 0.72847636 H 2 - 1 2.9302020000 -1.09582277 - 2 1.1720810000 0.91338439 +1 2.930202 -1.09582277 +2 1.172081 0.91338439 TERBIUM S 25 - 1 48375636.10000000 0.00048301 - 2 9671040.300000000 0.00088311 - 3 2446885.310000000 0.00228707 - 4 699121.8580000000 0.00490402 - 5 220488.1320000000 0.01065071 - 6 75257.6274000000 0.02222189 - 7 27463.6264000000 0.04632921 - 8 10590.6816000000 0.09516477 - 9 4270.3574400000 0.18676399 - 10 1788.9033600000 0.31107711 - 11 775.6547220000 0.34504207 - 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1 182.1326820000 0.00284923 - 2 87.1893914000 0.01053004 - 3 41.7851637000 0.04193472 - 4 20.5668880000 0.11363177 - 5 10.0823754000 0.23891181 - 6 4.7989128100 0.33538025 - 7 2.2109426600 0.33272374 - 8 0.9697315300 0.23609002 - 9 0.3935515200 0.10513467 - 10 0.1574206000 0.01391114 - 11 0.0629682400 -0.00200190 +1 182.132682 0.00284923 +2 87.1893914 0.01053004 +3 41.7851637 0.04193472 +4 20.5668880 0.11363177 +5 10.0823754 0.23891181 +6 4.79891281 0.33538025 +7 2.21094266 0.33272374 +8 0.96973153 0.23609002 +9 0.39355152 0.10513467 +10 0.15742060 0.01391114 +11 0.06296824 -0.00200190 F 11 - 1 182.1326820000 -0.00296424 - 2 87.1893914000 -0.01116496 - 3 41.7851637000 -0.04386378 - 4 20.5668880000 -0.12115005 - 5 10.0823754000 -0.24044010 - 6 4.7989128100 -0.26073334 - 7 2.2109426600 0.00401561 - 8 0.9697315300 0.43459736 - 9 0.3935515200 0.43870175 - 10 0.1574206000 0.15666143 - 11 0.0629682400 0.02577594 +1 182.132682 -0.00296424 +2 87.1893914 -0.01116496 +3 41.7851637 -0.04386378 +4 20.5668880 -0.12115005 +5 10.0823754 -0.24044010 +6 4.79891281 -0.26073334 +7 2.21094266 0.00401561 +8 0.96973153 0.43459736 +9 0.39355152 0.43870175 +10 0.15742060 0.15666143 +11 0.06296824 0.02577594 F 11 - 1 182.1326820000 0.00315719 - 2 87.1893914000 0.01359316 - 3 41.7851637000 0.04720669 - 4 20.5668880000 0.14601136 - 5 10.0823754000 0.24339655 - 6 4.7989128100 0.19970594 - 7 2.2109426600 -0.43451406 - 8 0.9697315300 -0.44591589 - 9 0.3935515200 0.44225563 - 10 0.1574206000 0.42988702 - 11 0.0629682400 0.14210594 +1 182.132682 0.00315719 +2 87.1893914 0.01359316 +3 41.7851637 0.04720669 +4 20.5668880 0.14601136 +5 10.0823754 0.24339655 +6 4.79891281 0.19970594 +7 2.21094266 -0.43451406 +8 0.96973153 -0.44591589 +9 0.39355152 0.44225563 +10 0.15742060 0.42988702 +11 0.06296824 0.14210594 F 11 - 1 182.1326820000 -0.00382985 - 2 87.1893914000 -0.01471295 - 3 41.7851637000 -0.05640010 - 4 20.5668880000 -0.16387299 - 5 10.0823754000 -0.28912725 - 6 4.7989128100 -0.02011600 - 7 2.2109426600 0.86574462 - 8 0.9697315300 -0.51607760 - 9 0.3935515200 -0.47371011 - 10 0.1574206000 0.54873009 - 11 0.0629682400 0.34182680 +1 182.132682 -0.00382985 +2 87.1893914 -0.01471295 +3 41.7851637 -0.05640010 +4 20.5668880 -0.16387299 +5 10.0823754 -0.28912725 +6 4.79891281 -0.02011600 +7 2.21094266 0.86574462 +8 0.96973153 -0.51607760 +9 0.39355152 -0.47371011 +10 0.15742060 0.54873009 +11 0.06296824 0.34182680 F 11 - 1 182.1326820000 0.00610941 - 2 87.1893914000 0.01228171 - 3 41.7851637000 0.08771861 - 4 20.5668880000 0.15964581 - 5 10.0823754000 0.43618136 - 6 4.7989128100 -0.57214561 - 7 2.2109426600 -0.46525941 - 8 0.9697315300 1.27026278 - 9 0.3935515200 -1.07742269 - 10 0.1574206000 0.17498950 - 11 0.0629682400 0.52145115 +1 182.132682 0.00610941 +2 87.1893914 0.01228171 +3 41.7851637 0.08771861 +4 20.5668880 0.15964581 +5 10.0823754 0.43618136 +6 4.79891281 -0.57214561 +7 2.21094266 -0.46525941 +8 0.96973153 1.27026278 +9 0.39355152 -1.07742269 +10 0.15742060 0.17498950 +11 0.06296824 0.52145115 F 11 - 1 182.1326820000 -0.00827229 - 2 87.1893914000 -0.01791958 - 3 41.7851637000 -0.12257833 - 4 20.5668880000 -0.23610528 - 5 10.0823754000 -0.49826705 - 6 4.7989128100 1.56981341 - 7 2.2109426600 -1.50766128 - 8 0.9697315300 0.63782112 - 9 0.3935515200 0.30536162 - 10 0.1574206000 -0.95100942 - 11 0.0629682400 0.85488979 +1 182.132682 -0.00827229 +2 87.1893914 -0.01791958 +3 41.7851637 -0.12257833 +4 20.5668880 -0.23610528 +5 10.0823754 -0.49826705 +6 4.79891281 1.56981341 +7 2.21094266 -1.50766128 +8 0.96973153 0.63782112 +9 0.39355152 0.30536162 +10 0.15742060 -0.95100942 +11 0.06296824 0.85488979 F 11 - 1 182.1326820000 0.00284349 - 2 87.1893914000 0.03936659 - 3 41.7851637000 0.05662273 - 4 20.5668880000 0.42324245 - 5 10.0823754000 -0.06557168 - 6 4.7989128100 -1.01621901 - 7 2.2109426600 1.66166807 - 8 0.9697315300 -1.74454539 - 9 0.3935515200 1.68785115 - 10 0.1574206000 -1.53891948 - 11 0.0629682400 0.92510286 +1 182.132682 0.00284349 +2 87.1893914 0.03936659 +3 41.7851637 0.05662273 +4 20.5668880 0.42324245 +5 10.0823754 -0.06557168 +6 4.79891281 -1.01621901 +7 2.21094266 1.66166807 +8 0.96973153 -1.74454539 +9 0.39355152 1.68785115 +10 0.15742060 -1.53891948 +11 0.06296824 0.92510286 G 4 - 1 6.0424900000 0.25556700 - 2 2.4169960000 0.43768263 - 3 0.9667984000 0.48040363 - 4 0.3867193000 0.13805867 +1 6.042490 0.25556700 +2 2.416996 0.43768263 +3 0.9667984 0.48040363 +4 0.3867193 0.13805867 G 4 - 1 6.0424900000 -0.62568991 - 2 2.4169960000 -0.28678284 - 3 0.9667984000 0.52225353 - 4 0.3867193000 0.35486305 +1 6.042490 -0.62568991 +2 2.416996 -0.28678284 +3 0.9667984 0.52225353 +4 0.3867193 0.35486305 G 4 - 1 6.0424900000 0.74057183 - 2 2.4169960000 -0.59646148 - 3 0.9667984000 -0.37317771 - 4 0.3867193000 0.87549604 +1 6.042490 0.74057183 +2 2.416996 -0.59646148 +3 0.9667984 -0.37317771 +4 0.3867193 0.87549604 G 4 - 1 6.0424900000 -0.81120420 - 2 2.4169960000 1.42120672 - 3 0.9667984000 -1.41654752 - 4 0.3867193000 0.86707530 +1 6.042490 -0.81120420 +2 2.416996 1.42120672 +3 0.9667984 -1.41654752 +4 0.3867193 0.86707530 H 2 - 1 2.9003950000 0.54479022 - 2 1.1601580000 0.60292330 +1 2.900395 0.54479022 +2 1.160158 0.60292330 H 2 - 1 2.9003950000 -1.03351451 - 2 1.1601580000 1.00071580 +1 2.900395 -1.03351451 +2 1.160158 1.00071580 DYSPROSIUM S 25 - 1 48703424.00000000 0.00051062 - 2 9835905.780000000 0.00091639 - 3 2507419.330000000 0.00236982 - 4 720107.2910000000 0.00504151 - 5 227915.1880000000 0.01090246 - 6 77972.0454000000 0.02261548 - 7 28493.1637000000 0.04689622 - 8 10994.2054000000 0.09576921 - 9 4432.7665900000 0.18702809 - 10 1855.9353000000 0.31055332 - 11 804.1156280000 0.34439942 - 12 356.7172480000 0.16185973 - 13 163.5106110000 0.01008270 - 14 77.7468785000 0.00324412 - 15 37.8689264000 -0.00248632 - 16 18.8149364000 0.00163138 - 17 9.1773607100 -0.00105311 - 18 4.3881453600 0.00062977 - 19 2.0047819500 -0.00023431 - 20 0.7515629000 0.00005661 - 21 0.3006251600 -0.00010589 - 22 0.1202500600 0.00004483 - 23 0.0481000200 -0.00000908 - 24 0.0192400100 0.00001628 - 25 0.0076960000 -0.00000336 +1 48703424.0 0.00051062 +2 9835905.78 0.00091639 +3 2507419.33 0.00236982 +4 720107.291 0.00504151 +5 227915.188 0.01090246 +6 77972.0454 0.02261548 +7 28493.1637 0.04689622 +8 10994.2054 0.09576921 +9 4432.76659 0.18702809 +10 1855.93530 0.31055332 +11 804.115628 0.34439942 +12 356.717248 0.16185973 +13 163.510611 0.01008270 +14 77.7468785 0.00324412 +15 37.8689264 -0.00248632 +16 18.8149364 0.00163138 +17 9.17736071 -0.00105311 +18 4.38814536 0.00062977 +19 2.00478195 -0.00023431 +20 0.75156290 0.00005661 +21 0.30062516 -0.00010589 +22 0.12025006 0.00004483 +23 0.04810002 -0.00000908 +24 0.01924001 0.00001628 +25 0.00769600 -0.00000336 S 25 - 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1 213.2609210000 0.00336339 - 2 101.2946990000 0.01415314 - 3 48.4261072000 0.05268105 - 4 23.7037886000 0.16057927 - 5 11.5790033000 0.27815481 - 6 5.4901673900 0.14197467 - 7 2.5119319400 -0.53838122 - 8 1.0899667900 -0.32161652 - 9 0.4348728600 0.50810260 - 10 0.1739491400 0.36292442 - 11 0.0695796500 0.10658648 +1 213.260921 0.00336339 +2 101.294699 0.01415314 +3 48.4261072 0.05268105 +4 23.7037886 0.16057927 +5 11.5790033 0.27815481 +6 5.49016739 0.14197467 +7 2.51193194 -0.53838122 +8 1.08996679 -0.32161652 +9 0.43487286 0.50810260 +10 0.17394914 0.36292442 +11 0.06957965 0.10658648 F 11 - 1 213.2609210000 -0.00404349 - 2 101.2946990000 -0.01399580 - 3 48.4261072000 -0.06183542 - 4 23.7037886000 -0.16884901 - 5 11.5790033000 -0.32582842 - 6 5.4901673900 0.14596104 - 7 2.5119319400 0.75808446 - 8 1.0899667900 -0.66462553 - 9 0.4348728600 -0.28113853 - 10 0.1739491400 0.54657027 - 11 0.0695796500 0.32860131 +1 213.260921 -0.00404349 +2 101.294699 -0.01399580 +3 48.4261072 -0.06183542 +4 23.7037886 -0.16884901 +5 11.5790033 -0.32582842 +6 5.49016739 0.14596104 +7 2.51193194 0.75808446 +8 1.08996679 -0.66462553 +9 0.43487286 -0.28113853 +10 0.17394914 0.54657027 +11 0.06957965 0.32860131 F 11 - 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1 213.2609210000 0.00097073 - 2 101.2946990000 0.04574993 - 3 48.4261072000 0.03473993 - 4 23.7037886000 0.51130579 - 5 11.5790033000 -0.29036044 - 6 5.4901673900 -0.72577434 - 7 2.5119319400 1.43424434 - 8 1.0899667900 -1.61941378 - 9 0.4348728600 1.65632618 - 10 0.1739491400 -1.55974452 - 11 0.0695796500 0.93481217 +1 213.260921 0.00097073 +2 101.294699 0.04574993 +3 48.4261072 0.03473993 +4 23.7037886 0.51130579 +5 11.5790033 -0.29036044 +6 5.49016739 -0.72577434 +7 2.51193194 1.43424434 +8 1.08996679 -1.61941378 +9 0.43487286 1.65632618 +10 0.17394914 -1.55974452 +11 0.06957965 0.93481217 G 4 - 1 8.0491750000 0.24238763 - 2 3.2196700000 0.41940316 - 3 1.2878680000 0.48519247 - 4 0.5151470000 0.17688950 +1 8.049175 0.24238763 +2 3.219670 0.41940316 +3 1.287868 0.48519247 +4 0.515147 0.17688950 G 4 - 1 8.0491750000 -0.59182358 - 2 3.2196700000 -0.33198499 - 3 1.2878680000 0.46277145 - 4 0.5151470000 0.41435642 +1 8.049175 -0.59182358 +2 3.219670 -0.33198499 +3 1.287868 0.46277145 +4 0.515147 0.41435642 G 4 - 1 8.0491750000 0.77742406 - 2 3.2196700000 -0.58629508 - 3 1.2878680000 -0.41527594 - 4 0.5151470000 0.84506580 +1 8.049175 0.77742406 +2 3.219670 -0.58629508 +3 1.287868 -0.41527594 +4 0.515147 0.84506580 G 4 - 1 8.0491750000 -0.80616755 - 2 3.2196700000 1.42110878 - 3 1.2878680000 -1.42386123 - 4 0.5151470000 0.86381883 +1 8.049175 -0.80616755 +2 3.219670 1.42110878 +3 1.287868 -1.42386123 +4 0.515147 0.86381883 H 2 - 1 3.8636040000 0.51304166 - 2 1.5454410000 0.63313939 +1 3.863604 0.51304166 +2 1.545441 0.63313939 H 2 - 1 3.8636040000 -1.04963629 - 2 1.5454410000 0.98187708 +1 3.863604 -1.04963629 +2 1.545441 0.98187708 THULIUM S 25 - 1 49835120.70000000 0.00060160 - 2 10348915.30000000 0.00102307 - 3 2694533.440000000 0.00263665 - 4 785150.4020000000 0.00547888 - 5 250998.9710000000 0.01170489 - 6 86419.2188000000 0.02387065 - 7 31697.2861000000 0.04873229 - 8 12248.6446000000 0.09782453 - 9 4936.3585600000 0.18823442 - 10 2062.9765800000 0.30938265 - 11 891.6138090000 0.34222605 - 12 394.6599350000 0.16155873 - 13 180.6416410000 0.01023357 - 14 85.8206028000 0.00320144 - 15 41.8386398000 -0.00247937 - 16 20.8163778000 0.00166555 - 17 10.1424464000 -0.00102776 - 18 4.8382212200 0.00055955 - 19 2.1991165100 -0.00025126 - 20 0.8079519300 0.00011183 - 21 0.3231807700 -0.00006759 - 22 0.1292723000 0.00003990 - 23 0.0517089200 -0.00002218 - 24 0.0206835600 0.00001040 - 25 0.0082734200 -0.00000300 +1 49835120.7 0.00060160 +2 10348915.3 0.00102307 +3 2694533.44 0.00263665 +4 785150.402 0.00547888 +5 250998.971 0.01170489 +6 86419.2188 0.02387065 +7 31697.2861 0.04873229 +8 12248.6446 0.09782453 +9 4936.35856 0.18823442 +10 2062.97658 0.30938265 +11 891.613809 0.34222605 +12 394.659935 0.16155873 +13 180.641641 0.01023357 +14 85.8206028 0.00320144 +15 41.8386398 -0.00247937 +16 20.8163778 0.00166555 +17 10.1424464 -0.00102776 +18 4.83822122 0.00055955 +19 2.19911651 -0.00025126 +20 0.80795193 0.00011183 +21 0.32318077 -0.00006759 +22 0.12927230 0.00003990 +23 0.05170892 -0.00002218 +24 0.02068356 0.00001040 +25 0.00827342 -0.00000300 S 25 - 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1 348.9388570000 0.00239638 - 2 164.7014990000 0.00908863 - 3 79.7525604000 0.04199967 - 4 38.7270246000 0.12985531 - 5 19.2127894000 0.27947899 - 6 9.3796443000 0.21590664 - 7 4.4571774900 -0.28956823 - 8 2.0376790500 -0.54421996 - 9 0.8500374200 0.20388715 - 10 0.3400149700 0.54092573 - 11 0.1360059900 0.16520714 +1 348.938857 0.00239638 +2 164.701499 0.00908863 +3 79.7525604 0.04199967 +4 38.7270246 0.12985531 +5 19.2127894 0.27947899 +6 9.37964430 0.21590664 +7 4.45717749 -0.28956823 +8 2.03767905 -0.54421996 +9 0.85003742 0.20388715 +10 0.34001497 0.54092573 +11 0.13600599 0.16520714 F 11 - 1 348.9388570000 -0.00253762 - 2 164.7014990000 -0.01132395 - 3 79.7525604000 -0.04531811 - 4 38.7270246000 -0.15694676 - 5 19.2127894000 -0.30850349 - 6 9.3796443000 -0.07801429 - 7 4.4571774900 0.77650319 - 8 2.0376790500 -0.15604544 - 9 0.8500374200 -0.79495037 - 10 0.3400149700 0.53887310 - 11 0.1360059900 0.36424693 +1 348.938857 -0.00253762 +2 164.701499 -0.01132395 +3 79.7525604 -0.04531811 +4 38.7270246 -0.15694676 +5 19.2127894 -0.30850349 +6 9.37964430 -0.07801429 +7 4.45717749 0.77650319 +8 2.03767905 -0.15604544 +9 0.85003742 -0.79495037 +10 0.34001497 0.53887310 +11 0.13600599 0.36424693 F 11 - 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1 374.2883480000 0.00324433 - 2 176.5482930000 0.01241693 - 3 85.5744811000 0.05793306 - 4 41.5203021000 0.18344214 - 5 20.6532375000 0.40217699 - 6 10.1256910000 -0.30284041 - 7 4.8382788500 -0.85486161 - 8 2.2297521200 1.31580943 - 9 0.9377157200 -0.61191812 - 10 0.3750862900 -0.40815403 - 11 0.1500345200 0.75072642 +1 374.288348 0.00324433 +2 176.548293 0.01241693 +3 85.5744811 0.05793306 +4 41.5203021 0.18344214 +5 20.6532375 0.40217699 +6 10.1256910 -0.30284041 +7 4.83827885 -0.85486161 +8 2.22975212 1.31580943 +9 0.93771572 -0.61191812 +10 0.37508629 -0.40815403 +11 0.15003452 0.75072642 F 11 - 1 374.2883480000 -0.00512698 - 2 176.5482930000 -0.01168890 - 3 85.5744811000 -0.08760213 - 4 41.5203021000 -0.21341528 - 5 20.6532375000 -0.51651248 - 6 10.1256910000 1.20780945 - 7 4.8382788500 -0.61132712 - 8 2.2297521200 -0.49056700 - 9 0.9377157200 1.21039577 - 10 0.3750862900 -1.41750456 - 11 0.1500345200 0.96432090 +1 374.288348 -0.00512698 +2 176.548293 -0.01168890 +3 85.5744811 -0.08760213 +4 41.5203021 -0.21341528 +5 20.6532375 -0.51651248 +6 10.1256910 1.20780945 +7 4.83827885 -0.61132712 +8 2.22975212 -0.49056700 +9 0.93771572 1.21039577 +10 0.37508629 -1.41750456 +11 0.15003452 0.96432090 F 11 - 1 374.2883480000 0.00194174 - 2 176.5482930000 0.04535895 - 3 85.5744811000 0.05828114 - 4 41.5203021000 0.62849554 - 5 20.6532375000 -0.06878046 - 6 10.1256910000 -1.49662977 - 7 4.8382788500 2.33477987 - 8 2.2297521200 -2.12759805 - 9 0.9377157200 1.55934608 - 10 0.3750862900 -1.07206710 - 11 0.1500345200 0.54375964 +1 374.288348 0.00194174 +2 176.548293 0.04535895 +3 85.5744811 0.05828114 +4 41.5203021 0.62849554 +5 20.6532375 -0.06878046 +6 10.1256910 -1.49662977 +7 4.83827885 2.33477987 +8 2.22975212 -2.12759805 +9 0.93771572 1.55934608 +10 0.37508629 -1.07206710 +11 0.15003452 0.54375964 F 11 - 1 374.2883480000 -0.00008396 - 2 176.5482930000 0.09056430 - 3 85.5744811000 0.04102470 - 4 41.5203021000 1.60709170 - 5 20.6532375000 -3.20595646 - 6 10.1256910000 3.23452713 - 7 4.8382788500 -2.34292541 - 8 2.2297521200 1.38484934 - 9 0.9377157200 -0.73734629 - 10 0.3750862900 0.39410939 - 11 0.1500345200 -0.16628247 +1 374.288348 -0.00008396 +2 176.548293 0.09056430 +3 85.5744811 0.04102470 +4 41.5203021 1.60709170 +5 20.6532375 -3.20595646 +6 10.1256910 3.23452713 +7 4.83827885 -2.34292541 +8 2.22975212 1.38484934 +9 0.93771572 -0.73734629 +10 0.37508629 0.39410939 +11 0.15003452 -0.16628247 G 4 - 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1 3.3618050000 0.08804829 - 2 1.3447220000 0.62893817 - 3 0.5378880000 0.41427172 - 4 0.2151550000 0.07546333 +1 3.361805 0.08804829 +2 1.344722 0.62893817 +3 0.537888 0.41427172 +4 0.215155 0.07546333 G 4 - 1 3.3618050000 -0.32546208 - 2 1.3447220000 -0.64737715 - 3 0.5378880000 0.79801858 - 4 0.2151550000 0.25757891 +1 3.361805 -0.32546208 +2 1.344722 -0.64737715 +3 0.537888 0.79801858 +4 0.215155 0.25757891 G 4 - 1 3.3618050000 0.80965716 - 2 1.3447220000 -0.44375636 - 3 0.5378880000 -0.40910821 - 4 0.2151550000 0.86691293 +1 3.361805 0.80965716 +2 1.344722 -0.44375636 +3 0.537888 -0.40910821 +4 0.215155 0.86691293 G 4 - 1 3.3618050000 -0.94555681 - 2 1.3447220000 1.27977281 - 3 0.5378880000 -1.29366597 - 4 0.2151550000 0.91636166 +1 3.361805 -0.94555681 +2 1.344722 1.27977281 +3 0.537888 -1.29366597 +4 0.215155 0.91636166 H 2 - 1 1.6809000 0.64530488 - 2 0.6723000 0.49996933 +1 1.6809 0.64530488 +2 0.6723 0.49996933 H 2 - 1 1.6809000 -0.97386160 - 2 0.6723000 1.05586717 +1 1.6809 -0.97386160 +2 0.6723 1.05586717 GOLD S 24 - 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4 635.4101320000 0.00590187 - 5 289.3109040000 0.03549803 - 6 137.1382810000 0.05856875 - 7 67.0399606000 0.15762701 - 8 33.5585331000 -0.10711487 - 9 16.5924296000 -0.09486137 - 10 8.0988622700 -0.74747010 - 11 3.8937581900 1.59943798 - 12 1.6948493100 -1.04976183 - 13 0.6943565700 -0.12694153 - 14 0.2527007000 1.21524890 - 15 0.1010802800 -1.75305756 - 16 0.0404321100 1.09305513 +1 8031.78524 0.00016945 +2 3348.84262 0.00017133 +3 1438.86880 0.00258125 +4 635.410132 0.00590187 +5 289.310904 0.03549803 +6 137.138281 0.05856875 +7 67.0399606 0.15762701 +8 33.5585331 -0.10711487 +9 16.5924296 -0.09486137 +10 8.09886227 -0.74747010 +11 3.89375819 1.59943798 +12 1.69484931 -1.04976183 +13 0.69435657 -0.12694153 +14 0.25270070 1.21524890 +15 0.10108028 -1.75305756 +16 0.04043211 1.09305513 D 16 - 1 8031.7852400000 -0.00019123 - 2 3348.8426200000 -0.00047688 - 3 1438.8688000000 -0.00290454 - 4 635.4101320000 -0.01091894 - 5 289.3109040000 -0.04377512 - 6 137.1382810000 -0.10551359 - 7 67.0399606000 -0.16510113 - 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1 528.7054420000 -0.00045275 - 2 248.0410860000 -0.00174772 - 3 120.2030830000 -0.00875192 - 4 58.2534387000 -0.02882325 - 5 29.3092509000 -0.06989017 - 6 14.6038189000 -0.11984255 - 7 7.1468088300 -0.11504116 - 8 3.4307400700 0.02578947 - 9 1.5023596200 0.51711397 - 10 0.6009438500 0.51844067 - 11 0.2403775400 0.08487188 - 12 0.0961510200 0.00710381 +1 528.705442 -0.00045275 +2 248.041086 -0.00174772 +3 120.203083 -0.00875192 +4 58.2534387 -0.02882325 +5 29.3092509 -0.06989017 +6 14.6038189 -0.11984255 +7 7.14680883 -0.11504116 +8 3.43074007 0.02578947 +9 1.50235962 0.51711397 +10 0.60094385 0.51844067 +11 0.24037754 0.08487188 +12 0.09615102 0.00710381 F 12 - 1 528.7054420000 0.00055535 - 2 248.0410860000 0.00109980 - 3 120.2030830000 0.00993715 - 4 58.2534387000 0.02232044 - 5 29.3092509000 0.08159965 - 6 14.6038189000 0.11222151 - 7 7.1468088300 0.18831917 - 8 3.4307400700 -0.21098650 - 9 1.5023596200 -0.75245310 - 10 0.6009438500 0.54224561 - 11 0.2403775400 0.51191663 - 12 0.0961510200 0.03134591 +1 528.705442 0.00055535 +2 248.041086 0.00109980 +3 120.203083 0.00993715 +4 58.2534387 0.02232044 +5 29.3092509 0.08159965 +6 14.6038189 0.11222151 +7 7.14680883 0.18831917 +8 3.43074007 -0.21098650 +9 1.50235962 -0.75245310 +10 0.60094385 0.54224561 +11 0.24037754 0.51191663 +12 0.09615102 0.03134591 F 12 - 1 528.7054420000 -0.00086605 - 2 248.0410860000 0.00092184 - 3 120.2030830000 -0.01336838 - 4 58.2534387000 -0.00276886 - 5 29.3092509000 -0.11134699 - 6 14.6038189000 -0.05076532 - 7 7.1468088300 -0.37188702 - 8 3.4307400700 0.75176775 - 9 1.5023596200 0.12155069 - 10 0.6009438500 -1.02912678 - 11 0.2403775400 0.89639015 - 12 0.0961510200 0.22338945 +1 528.705442 -0.00086605 +2 248.041086 0.00092184 +3 120.203083 -0.01336838 +4 58.2534387 -0.00276886 +5 29.3092509 -0.11134699 +6 14.6038189 -0.05076532 +7 7.14680883 -0.37188702 +8 3.43074007 0.75176775 +9 1.50235962 0.12155069 +10 0.60094385 -1.02912678 +11 0.24037754 0.89639015 +12 0.09615102 0.22338945 F 12 - 1 528.7054420000 0.00100401 - 2 248.0410860000 -0.00221629 - 3 120.2030830000 0.01427515 - 4 58.2534387000 -0.01022592 - 5 29.3092509000 0.13692120 - 6 14.6038189000 0.05838273 - 7 7.1468088300 0.52288499 - 8 3.4307400700 -1.50846344 - 9 1.5023596200 1.33535996 - 10 0.6009438500 -0.49854276 - 11 0.2403775400 -0.40998142 - 12 0.0961510200 0.86115348 +1 528.705442 0.00100401 +2 248.041086 -0.00221629 +3 120.203083 0.01427515 +4 58.2534387 -0.01022592 +5 29.3092509 0.13692120 +6 14.6038189 0.05838273 +7 7.14680883 0.52288499 +8 3.43074007 -1.50846344 +9 1.50235962 1.33535996 +10 0.60094385 -0.49854276 +11 0.24037754 -0.40998142 +12 0.09615102 0.86115348 F 12 - 1 528.7054420000 -0.00026845 - 2 248.0410860000 0.00150930 - 3 120.2030830000 -0.00413582 - 4 58.2534387000 0.01479402 - 5 29.3092509000 0.03237059 - 6 14.6038189000 0.28017833 - 7 7.1468088300 0.08482413 - 8 3.4307400700 -1.11829010 - 9 1.5023596200 1.55859168 - 10 0.6009438500 -1.61066407 - 11 0.2403775400 1.58535487 - 12 0.0961510200 -1.09242224 +1 528.705442 -0.00026845 +2 248.041086 0.00150930 +3 120.203083 -0.00413582 +4 58.2534387 0.01479402 +5 29.3092509 0.03237059 +6 14.6038189 0.28017833 +7 7.14680883 0.08482413 +8 3.43074007 -1.11829010 +9 1.50235962 1.55859168 +10 0.60094385 -1.61066407 +11 0.24037754 1.58535487 +12 0.09615102 -1.09242224 G 4 - 1 2.8247480000 0.23485799 - 2 1.1572600000 0.70663229 - 3 0.4211680000 0.24555770 - 4 0.1684670000 0.00027036 +1 2.824748 0.23485799 +2 1.157260 0.70663229 +3 0.421168 0.24555770 +4 0.168467 0.00027036 G 4 - 1 2.8247480000 -0.56608091 - 2 1.1572600000 -0.17998097 - 3 0.4211680000 0.86850840 - 4 0.1684670000 0.04347012 +1 2.824748 -0.56608091 +2 1.157260 -0.17998097 +3 0.421168 0.86850840 +4 0.168467 0.04347012 G 4 - 1 2.8247480000 0.99626745 - 2 1.1572600000 -1.03522067 - 3 0.4211680000 0.35705760 - 4 0.1684670000 0.46718501 +1 2.824748 0.99626745 +2 1.157260 -1.03522067 +3 0.421168 0.35705760 +4 0.168467 0.46718501 G 4 - 1 2.8247480000 -0.55784537 - 2 1.1572600000 0.88951857 - 3 0.4211680000 -1.17842492 - 4 0.1684670000 1.18531636 +1 2.824748 -0.55784537 +2 1.157260 0.88951857 +3 0.421168 -1.17842492 +4 0.168467 1.18531636 LEAD S 25 - 1 53286308.10000000 0.00123695 - 2 12563091.60000000 0.00157486 - 3 3649632.710000000 0.00411074 - 4 1155667.460000000 0.00741927 - 5 393662.3720000000 0.01505097 - 6 141880.7120000000 0.02801240 - 7 53715.8205000000 0.05327655 - 8 21155.9239000000 0.09863867 - 9 8592.0215100000 0.17847075 - 10 3587.6991100000 0.28538789 - 11 1543.1283500000 0.33478996 - 12 682.7511080000 0.19360405 - 13 310.8099220000 0.02521078 - 14 147.3366870000 0.00188799 - 15 72.0274889000 -0.00160778 - 16 36.0688738000 0.00122738 - 17 17.9146370000 -0.00086345 - 18 8.7852393500 0.00053790 - 19 4.2545960900 -0.00028475 - 20 1.8741602900 0.00013154 - 21 0.7852681400 -0.00005940 - 22 0.2936902700 0.00002581 - 23 0.1001445400 -0.00001347 - 24 0.0400578100 0.00000718 - 25 0.0160231200 -0.00000217 +1 53286308.1 0.00123695 +2 12563091.6 0.00157486 +3 3649632.71 0.00411074 +4 1155667.46 0.00741927 +5 393662.372 0.01505097 +6 141880.712 0.02801240 +7 53715.8205 0.05327655 +8 21155.9239 0.09863867 +9 8592.02151 0.17847075 +10 3587.69911 0.28538789 +11 1543.12835 0.33478996 +12 682.751108 0.19360405 +13 310.809922 0.02521078 +14 147.336687 0.00188799 +15 72.0274889 -0.00160778 +16 36.0688738 0.00122738 +17 17.9146370 -0.00086345 +18 8.78523935 0.00053790 +19 4.25459609 -0.00028475 +20 1.87416029 0.00013154 +21 0.78526814 -0.00005940 +22 0.29369027 0.00002581 +23 0.10014454 -0.00001347 +24 0.04005781 0.00000718 +25 0.01602312 -0.00000217 S 25 - 1 53286308.10000000 -0.00048674 - 2 12563091.60000000 -0.00062104 - 3 3649632.710000000 -0.00162401 - 4 1155667.460000000 -0.00294566 - 5 393662.3720000000 -0.00601857 - 6 141880.7120000000 -0.01134671 - 7 53715.8205000000 -0.02202650 - 8 21155.9239000000 -0.04223383 - 9 8592.0215100000 -0.08111529 - 10 3587.6991100000 -0.14419831 - 11 1543.1283500000 -0.19872440 - 12 682.7511080000 -0.08446466 - 13 310.8099220000 0.36402626 - 14 147.3366870000 0.59060082 - 15 72.0274889000 0.19706677 - 16 36.0688738000 0.00850228 - 17 17.9146370000 -0.00047110 - 18 8.7852393500 0.00041879 - 19 4.2545960900 -0.00039563 - 20 1.8741602900 0.00020842 - 21 0.7852681400 -0.00009306 - 22 0.2936902700 0.00004285 - 23 0.1001445400 -0.00002070 - 24 0.0400578100 0.00001170 - 25 0.0160231200 -0.00000352 +1 53286308.1 -0.00048674 +2 12563091.6 -0.00062104 +3 3649632.71 -0.00162401 +4 1155667.46 -0.00294566 +5 393662.372 -0.00601857 +6 141880.712 -0.01134671 +7 53715.8205 -0.02202650 +8 21155.9239 -0.04223383 +9 8592.02151 -0.08111529 +10 3587.69911 -0.14419831 +11 1543.12835 -0.19872440 +12 682.751108 -0.08446466 +13 310.809922 0.36402626 +14 147.336687 0.59060082 +15 72.0274889 0.19706677 +16 36.0688738 0.00850228 +17 17.9146370 -0.00047110 +18 8.78523935 0.00041879 +19 4.25459609 -0.00039563 +20 1.87416029 0.00020842 +21 0.78526814 -0.00009306 +22 0.29369027 0.00004285 +23 0.10014454 -0.00002070 +24 0.04005781 0.00001170 +25 0.01602312 -0.00000352 S 25 - 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4 682.7511080000 0.00539370 - 5 310.8099220000 0.03374376 - 6 147.3366870000 0.05592039 - 7 72.0274889000 0.15774639 - 8 36.0688738000 -0.09476608 - 9 17.9146370000 -0.08165368 - 10 8.7852393500 -0.76854968 - 11 4.2545960900 1.53504936 - 12 1.8741602900 -0.87468434 - 13 0.7852681400 -0.34588624 - 14 0.2936902700 1.36821260 - 15 0.1174761000 -1.80719077 - 16 0.0469904400 1.15478534 +1 8592.02151 0.00016416 +2 3587.69911 0.00015103 +3 1543.12835 0.00245645 +4 682.751108 0.00539370 +5 310.809922 0.03374376 +6 147.336687 0.05592039 +7 72.0274889 0.15774639 +8 36.0688738 -0.09476608 +9 17.9146370 -0.08165368 +10 8.78523935 -0.76854968 +11 4.25459609 1.53504936 +12 1.87416029 -0.87468434 +13 0.78526814 -0.34588624 +14 0.29369027 1.36821260 +15 0.11747610 -1.80719077 +16 0.04699044 1.15478534 D 16 - 1 8592.0215100000 -0.00021431 - 2 3587.6991100000 -0.00037292 - 3 1543.1283500000 -0.00319545 - 4 682.7511080000 -0.00967433 - 5 310.8099220000 -0.04644752 - 6 147.3366870000 -0.09833276 - 7 72.0274889000 -0.19594038 - 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1 563.3720440000 -0.00043796 - 2 263.9091290000 -0.00170130 - 3 127.7845750000 -0.00860004 - 4 61.9403223000 -0.02865201 - 5 31.2051312000 -0.07029351 - 6 15.5810598000 -0.12287210 - 7 7.6522069100 -0.11915906 - 8 3.6955296800 0.02548930 - 9 1.6340977500 0.52813717 - 10 0.6536391000 0.50927823 - 11 0.2614556400 0.08068653 - 12 0.1045822600 0.01304026 +1 563.372044 -0.00043796 +2 263.909129 -0.00170130 +3 127.784575 -0.00860004 +4 61.9403223 -0.02865201 +5 31.2051312 -0.07029351 +6 15.5810598 -0.12287210 +7 7.65220691 -0.11915906 +8 3.69552968 0.02548930 +9 1.63409775 0.52813717 +10 0.65363910 0.50927823 +11 0.26145564 0.08068653 +12 0.10458226 0.01304026 F 12 - 1 563.3720440000 0.00041596 - 2 263.9091290000 0.00102735 - 3 127.7845750000 0.00771206 - 4 61.9403223000 0.01968406 - 5 31.2051312000 0.06444361 - 6 15.5810598000 0.09950158 - 7 7.6522069100 0.14425435 - 8 3.6955296800 -0.13201259 - 9 1.6340977500 -0.65245102 - 10 0.6536391000 0.33257095 - 11 0.2614556400 0.60860181 - 12 0.1045822600 0.16839369 +1 563.372044 0.00041596 +2 263.909129 0.00102735 +3 127.784575 0.00771206 +4 61.9403223 0.01968406 +5 31.2051312 0.06444361 +6 15.5810598 0.09950158 +7 7.65220691 0.14425435 +8 3.69552968 -0.13201259 +9 1.63409775 -0.65245102 +10 0.65363910 0.33257095 +11 0.26145564 0.60860181 +12 0.10458226 0.16839369 F 12 - 1 563.3720440000 -0.00064370 - 2 263.9091290000 0.00012595 - 3 127.7845750000 -0.01052757 - 4 61.9403223000 -0.00914982 - 5 31.2051312000 -0.08808362 - 6 15.5810598000 -0.07172325 - 7 7.6522069100 -0.27378815 - 8 3.6955296800 0.45330561 - 9 1.6340977500 0.48741165 - 10 0.6536391000 -1.06897046 - 11 0.2614556400 0.46841644 - 12 0.1045822600 0.53595013 +1 563.372044 -0.00064370 +2 263.909129 0.00012595 +3 127.784575 -0.01052757 +4 61.9403223 -0.00914982 +5 31.2051312 -0.08808362 +6 15.5810598 -0.07172325 +7 7.65220691 -0.27378815 +8 3.69552968 0.45330561 +9 1.63409775 0.48741165 +10 0.65363910 -1.06897046 +11 0.26145564 0.46841644 +12 0.10458226 0.53595013 F 12 - 1 563.3720440000 0.00107999 - 2 263.9091290000 -0.00248010 - 3 127.7845750000 0.01562202 - 4 61.9403223000 -0.01225833 - 5 31.2051312000 0.13521718 - 6 15.5810598000 0.01525273 - 7 7.6522069100 0.52932104 - 8 3.6955296800 -1.24852569 - 9 1.6340977500 0.72126997 - 10 0.6536391000 0.32886945 - 11 0.2614556400 -1.12215360 - 12 0.1045822600 1.04134674 +1 563.372044 0.00107999 +2 263.909129 -0.00248010 +3 127.784575 0.01562202 +4 61.9403223 -0.01225833 +5 31.2051312 0.13521718 +6 15.5810598 0.01525273 +7 7.65220691 0.52932104 +8 3.69552968 -1.24852569 +9 1.63409775 0.72126997 +10 0.65363910 0.32886945 +11 0.26145564 -1.12215360 +12 0.10458226 1.04134674 F 12 - 1 563.3720440000 -0.00044517 - 2 263.9091290000 0.00090369 - 3 127.7845750000 -0.00566776 - 4 61.9403223000 0.00269986 - 5 31.2051312000 -0.09887286 - 6 15.5810598000 -0.19282906 - 7 7.6522069100 -0.39553003 - 8 3.6955296800 1.66952246 - 9 1.6340977500 -1.97906349 - 10 0.6536391000 1.72205442 - 11 0.2614556400 -1.39848633 - 12 0.1045822600 0.77580848 -F 12 - 1 563.3720440000 0.00749111 - 2 263.9091290000 -0.01892966 - 3 127.7845750000 0.11871245 - 4 61.9403223000 -0.14336707 - 5 31.2051312000 0.39253405 - 6 15.5810598000 -2.15384332 - 7 7.6522069100 3.36476752 - 8 3.6955296800 -2.52897784 - 9 1.6340977500 1.30796058 - 10 0.6536391000 -0.66236049 - 11 0.2614556400 0.35904651 - 12 0.1045822600 -0.14861391 -F 12 - 1 563.3720440000 -0.01637577 - 2 263.9091290000 -0.09012404 - 3 127.7845750000 -0.35839710 - 4 61.9403223000 -0.42421978 - 5 31.2051312000 -0.60545211 - 6 15.5810598000 1.30440184 - 7 7.6522069100 -0.69365310 - 8 3.6955296800 0.28479409 - 9 1.6340977500 -0.12809445 - 10 0.6536391000 0.05311910 - 11 0.2614556400 -0.02536956 - 12 0.1045822600 0.01002609 +1 563.372044 -0.00044517 +2 263.909129 0.00090369 +3 127.784575 -0.00566776 +4 61.9403223 0.00269986 +5 31.2051312 -0.09887286 +6 15.5810598 -0.19282906 +7 7.65220691 -0.39553003 +8 3.69552968 1.66952246 +9 1.63409775 -1.97906349 +10 0.65363910 1.72205442 +11 0.26145564 -1.39848633 +12 0.10458226 0.77580848 G 4 - 1 1.5367950000 0.73375702 - 2 0.6147180000 0.34637236 - 3 0.2458870000 0.07732871 - 4 0.0983550000 -0.00309530 +1 1.536795 0.73375702 +2 0.614718 0.34637236 +3 0.245887 0.07732871 +4 0.098355 -0.00309530 G 4 - 1 1.5367950000 -0.84479582 - 2 0.6147180000 0.81472166 - 3 0.2458870000 0.35489829 - 4 0.0983550000 0.04881040 +1 1.536795 -0.84479582 +2 0.614718 0.81472166 +3 0.245887 0.35489829 +4 0.098355 0.04881040 G 4 - 1 1.5367950000 0.61247340 - 2 0.6147180000 -1.24461062 - 3 0.2458870000 1.14949094 - 4 0.0983550000 0.07540884 +1 1.536795 0.61247340 +2 0.614718 -1.24461062 +3 0.245887 1.14949094 +4 0.098355 0.07540884 G 4 - 1 1.5367950000 -0.18999482 - 2 0.6147180000 0.56267459 - 3 0.2458870000 -1.09368521 - 4 0.0983550000 1.28655632 +1 1.536795 -0.18999482 +2 0.614718 0.56267459 +3 0.245887 -1.09368521 +4 0.098355 1.28655632 BISMUTH S 25 - 1 53857339.10000000 0.00130291 - 2 12827461.60000000 0.00161343 - 3 3764439.580000000 0.00422849 - 4 1202170.800000000 0.00751588 - 5 412375.4760000000 0.01519288 - 6 149432.4610000000 0.02801764 - 7 56808.8768000000 0.05297763 - 8 22439.4307000000 0.09738522 - 9 9130.1176400000 0.17543394 - 10 3816.2772400000 0.28062524 - 11 1642.4471100000 0.33390579 - 12 727.4882690000 0.20119372 - 13 331.0581090000 0.02949375 - 14 156.8925350000 0.00155365 - 15 76.6873651000 -0.00130487 - 16 38.4132673000 0.00103284 - 17 19.1476957000 -0.00075187 - 18 9.4253006200 0.00047809 - 19 4.5914342100 -0.00025764 - 20 2.0448191000 0.00012185 - 21 0.8733144800 -0.00005620 - 22 0.3333630200 0.00002452 - 23 0.1160370200 -0.00001243 - 24 0.0464148100 0.00000652 - 25 0.0185659200 -0.00000196 +1 53857339.1 0.00130291 +2 12827461.6 0.00161343 +3 3764439.58 0.00422849 +4 1202170.80 0.00751588 +5 412375.476 0.01519288 +6 149432.461 0.02801764 +7 56808.8768 0.05297763 +8 22439.4307 0.09738522 +9 9130.11764 0.17543394 +10 3816.27724 0.28062524 +11 1642.44711 0.33390579 +12 727.488269 0.20119372 +13 331.058109 0.02949375 +14 156.892535 0.00155365 +15 76.6873651 -0.00130487 +16 38.4132673 0.00103284 +17 19.1476957 -0.00075187 +18 9.42530062 0.00047809 +19 4.59143421 -0.00025764 +20 2.04481910 0.00012185 +21 0.87331448 -0.00005620 +22 0.33336302 0.00002452 +23 0.11603702 -0.00001243 +24 0.04641481 0.00000652 +25 0.01856592 -0.00000196 S 25 - 1 53857339.10000000 -0.00051523 - 2 12827461.60000000 -0.00063943 - 3 3764439.580000000 -0.00167876 - 4 1202170.800000000 -0.00299878 - 5 412375.4760000000 -0.00610452 - 6 149432.4610000000 -0.01140236 - 7 56808.8768000000 -0.02199673 - 8 22439.4307000000 -0.04185222 - 9 9130.1176400000 -0.07989240 - 10 3816.2772400000 -0.14164095 - 11 1642.4471100000 -0.19687130 - 12 727.4882690000 -0.09332590 - 13 331.0581090000 0.34241855 - 14 156.8925350000 0.59505425 - 15 76.6873651000 0.21456190 - 16 38.4132673000 0.00980643 - 17 19.1476957000 -0.00003019 - 18 9.4253006200 0.00015997 - 19 4.5914342100 -0.00027135 - 20 2.0448191000 0.00015533 - 21 0.8733144800 -0.00006898 - 22 0.3333630200 0.00003195 - 23 0.1160370200 -0.00001620 - 24 0.0464148100 0.00000860 - 25 0.0185659200 -0.00000258 +1 53857339.1 -0.00051523 +2 12827461.6 -0.00063943 +3 3764439.58 -0.00167876 +4 1202170.80 -0.00299878 +5 412375.476 -0.00610452 +6 149432.461 -0.01140236 +7 56808.8768 -0.02199673 +8 22439.4307 -0.04185222 +9 9130.11764 -0.07989240 +10 3816.27724 -0.14164095 +11 1642.44711 -0.19687130 +12 727.488269 -0.09332590 +13 331.058109 0.34241855 +14 156.892535 0.59505425 +15 76.6873651 0.21456190 +16 38.4132673 0.00980643 +17 19.1476957 -0.00003019 +18 9.42530062 0.00015997 +19 4.59143421 -0.00027135 +20 2.04481910 0.00015533 +21 0.87331448 -0.00006898 +22 0.33336302 0.00003195 +23 0.11603702 -0.00001620 +24 0.04641481 0.00000860 +25 0.01856592 -0.00000258 S 25 - 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1 10666.9209000000 0.00036876 - 2 4472.0875900000 0.00101972 - 3 1927.3230800000 0.00501179 - 4 855.0122570000 0.02067671 - 5 388.8506910000 0.07522018 - 6 184.0955810000 0.20490259 - 7 89.9567167000 0.37221491 - 8 45.1104152000 0.37066638 - 9 22.6717944000 0.15127632 - 10 11.2571232000 0.01606167 - 11 5.5589018200 0.00096560 - 12 2.5475766100 -0.00020406 - 13 1.1367896700 0.00011259 - 14 0.4509534200 -0.00005043 - 15 0.1803813600 0.00002464 - 16 0.0721525400 -0.00000813 +1 10666.9209 0.00036876 +2 4472.08759 0.00101972 +3 1927.32308 0.00501179 +4 855.012257 0.02067671 +5 388.850691 0.07522018 +6 184.095581 0.20490259 +7 89.9567167 0.37221491 +8 45.1104152 0.37066638 +9 22.6717944 0.15127632 +10 11.2571232 0.01606167 +11 5.55890182 0.00096560 +12 2.54757661 -0.00020406 +13 1.13678967 0.00011259 +14 0.45095342 -0.00005043 +15 0.18038136 0.00002464 +16 0.07215254 -0.00000813 D 16 - 1 10666.9209000000 -0.00020023 - 2 4472.0875900000 -0.00055220 - 3 1927.3230800000 -0.00274182 - 4 855.0122570000 -0.01135329 - 5 388.8506910000 -0.04205057 - 6 184.0955810000 -0.11621577 - 7 89.9567167000 -0.20803386 - 8 45.1104152000 -0.14319053 - 9 22.6717944000 0.23857447 - 10 11.2571232000 0.53653970 - 11 5.5589018200 0.32780291 - 12 2.5475766100 0.04946142 - 13 1.1367896700 -0.00116961 - 14 0.4509534200 0.00059669 - 15 0.1803813600 -0.00030990 - 16 0.0721525400 0.00009519 +1 10666.9209 -0.00020023 +2 4472.08759 -0.00055220 +3 1927.32308 -0.00274182 +4 855.012257 -0.01135329 +5 388.850691 -0.04205057 +6 184.095581 -0.11621577 +7 89.9567167 -0.20803386 +8 45.1104152 -0.14319053 +9 22.6717944 0.23857447 +10 11.2571232 0.53653970 +11 5.55890182 0.32780291 +12 2.54757661 0.04946142 +13 1.13678967 -0.00116961 +14 0.45095342 0.00059669 +15 0.18038136 -0.00030990 +16 0.07215254 0.00009519 D 16 - 1 10666.9209000000 0.00007909 - 2 4472.0875900000 0.00021387 - 3 1927.3230800000 0.00108566 - 4 855.0122570000 0.00443558 - 5 388.8506910000 0.01667309 - 6 184.0955810000 0.04574884 - 7 89.9567167000 0.08274993 - 8 45.1104152000 0.04765418 - 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1 3.7596048600 1.10455164 - 2 1.7571640300 -1.65370251 - 3 0.7500231900 1.44219646 - 4 0.2928357200 -1.17506190 - 5 0.1171342800 0.75137448 +1 3.75960486 1.10455164 +2 1.75716403 -1.65370251 +3 0.75002319 1.44219646 +4 0.29283572 -1.17506190 +5 0.11713428 0.75137448 H 3 - 1 0.9000278200 0.90993057 - 2 0.3514028600 0.16014963 - 3 0.0468537100 0.01682881 +1 0.90002782 0.90993057 +2 0.35140286 0.16014963 +3 0.04685371 0.01682881 H 3 - 1 0.9000278200 -0.70788155 - 2 0.3514028600 1.13437239 - 3 0.0468537100 0.07411973 +1 0.90002782 -0.70788155 +2 0.35140286 1.13437239 +3 0.04685371 0.07411973 H 3 - 1 0.9000278200 0.06978021 - 2 0.3514028600 -0.16088746 - 3 0.0468537100 0.99916545 +1 0.90002782 0.06978021 +2 0.35140286 -0.16088746 +3 0.04685371 0.99916545 PLUTONIUM S 26 - 1 54251644.20000000 0.00249294 - 2 13946738.00000000 0.00235140 - 3 4475086.730000000 0.00653693 - 4 1553698.380000000 0.00964595 - 5 574436.7430000000 0.01907604 - 6 221248.9930000000 0.03150027 - 7 88241.3091000000 0.05650682 - 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3 2710.7185200000 -0.00242282 - 4 1199.6970100000 -0.00981162 - 5 543.7359130000 -0.03670615 - 6 256.2840680000 -0.10632646 - 7 125.0265400000 -0.20562350 - 8 62.7882925000 -0.17947282 - 9 31.8857192000 0.17717557 - 10 16.0667788000 0.53289017 - 11 8.1327331500 0.36968470 - 12 3.8747232000 0.06342264 - 13 1.8086807000 -0.00183006 - 14 0.7658499800 0.00066393 - 15 0.2974020300 -0.00037767 - 16 0.1189608100 0.00017096 - 17 0.0475843200 -0.00005814 +1 14943.6392 -0.00019670 +2 6293.25614 -0.00050043 +3 2710.71852 -0.00242282 +4 1199.69701 -0.00981162 +5 543.735913 -0.03670615 +6 256.284068 -0.10632646 +7 125.026540 -0.20562350 +8 62.7882925 -0.17947282 +9 31.8857192 0.17717557 +10 16.0667788 0.53289017 +11 8.13273315 0.36968470 +12 3.87472320 0.06342264 +13 1.80868070 -0.00183006 +14 0.76584998 0.00066393 +15 0.29740203 -0.00037767 +16 0.11896081 0.00017096 +17 0.04758432 -0.00005814 D 17 - 1 14943.6392000000 0.00008839 - 2 6293.2561400000 0.00022116 - 3 2710.7185200000 0.00109194 - 4 1199.6970100000 0.00437069 - 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1 4.1083754300 0.21092422 - 2 1.9116580900 0.41111894 - 3 0.7963072100 0.51387094 - 4 0.3052399500 0.13209768 - 5 0.1220959800 0.01544015 +1 4.10837543 0.21092422 +2 1.91165809 0.41111894 +3 0.79630721 0.51387094 +4 0.30523995 0.13209768 +5 0.12209598 0.01544015 G 5 - 1 4.1083754300 -0.40401608 - 2 1.9116580900 -0.47243499 - 3 0.7963072100 0.46569749 - 4 0.3052399500 0.48804207 - 5 0.1220959800 0.07817746 +1 4.10837543 -0.40401608 +2 1.91165809 -0.47243499 +3 0.79630721 0.46569749 +4 0.30523995 0.48804207 +5 0.12209598 0.07817746 G 5 - 1 4.1083754300 0.58564893 - 2 1.9116580900 -0.06559506 - 3 0.7963072100 -0.77198914 - 4 0.3052399500 0.70251786 - 5 0.1220959800 0.32364787 +1 4.10837543 0.58564893 +2 1.91165809 -0.06559506 +3 0.79630721 -0.77198914 +4 0.30523995 0.70251786 +5 0.12209598 0.32364787 G 5 - 1 4.1083754300 -0.95695930 - 2 1.9116580900 1.14542917 - 3 0.7963072100 -0.42114562 - 4 0.3052399500 -0.43670511 - 5 0.1220959800 0.83177314 +1 4.10837543 -0.95695930 +2 1.91165809 1.14542917 +3 0.79630721 -0.42114562 +4 0.30523995 -0.43670511 +5 0.12209598 0.83177314 G 5 - 1 4.1083754300 0.86049519 - 2 1.9116580900 -1.40261036 - 3 0.7963072100 1.36933729 - 4 0.3052399500 -1.28960032 - 5 0.1220959800 0.92543232 +1 4.10837543 0.86049519 +2 1.91165809 -1.40261036 +3 0.79630721 1.36933729 +4 0.30523995 -1.28960032 +5 0.12209598 0.92543232 H 3 - 1 0.9555686500 0.98312799 - 2 0.3662879400 0.01573205 - 3 0.1465151700 0.07314211 +1 0.95556865 0.98312799 +2 0.36628794 0.01573205 +3 0.14651517 0.07314211 H 3 - 1 0.9555686500 -0.60360966 - 2 0.3662879400 1.11983654 - 3 0.1465151700 0.03610946 +1 0.95556865 -0.60360966 +2 0.36628794 1.11983654 +3 0.14651517 0.03610946 H 3 - 1 0.9555686500 0.22751948 - 2 0.3662879400 -0.78781480 - 3 0.1465151700 1.19729993 - - +1 0.95556865 0.22751948 +2 0.36628794 -0.78781480 +3 0.14651517 1.19729993 +$END \ No newline at end of file diff --git a/data/basis/ano2_ames b/data/basis/ano2_ames index 69ee3230..a9250e80 100644 --- a/data/basis/ano2_ames +++ b/data/basis/ano2_ames @@ -1,849 +1,863 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: NASA Ames ANO2 +! Description: VQZ3P Valence Quadruple Zeta + Polarization on All +! Atoms +! Role: orbital +! Version: 0 (Data from the original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + SCANDIUM S 20 - 1 4789458.0000000 0.0000040 - 2 717138.0000000 0.0000350 - 3 163199.4000000 0.0001820 - 4 46226.0700000 0.0007680 - 5 15081.0300000 0.0027890 - 6 5444.4930000 0.0090270 - 7 2123.4480000 0.0263500 - 8 880.5910000 0.0688820 - 9 383.7729000 0.1556330 - 10 174.1198000 0.2817100 - 11 81.5518300 0.3481800 - 12 38.7658700 0.2193610 - 13 17.2296200 0.0389150 - 14 8.43034800 -0.0020840 - 15 4.10581900 0.0017110 - 16 1.80662500 -0.0007990 - 17 0.870423000 0.0003600 - 18 0.396841000 -0.0001520 - 19 0.095711000 0.0000610 - 20 0.048247000 -0.0000480 +1 4789458.00 0.000004 +2 717138.000 0.000035 +3 163199.400 0.000182 +4 46226.0700 0.000768 +5 15081.0300 0.002789 +6 5444.49300 0.009027 +7 2123.44800 0.026350 +8 880.591000 0.068882 +9 383.772900 0.155633 +10 174.119800 0.281710 +11 81.5518300 0.348180 +12 38.7658700 0.219361 +13 17.2296200 0.038915 +14 8.43034800 -0.002084 +15 4.10581900 0.001711 +16 1.80662500 -0.000799 +17 .870423000 0.000360 +18 .396841000 -0.000152 +19 .095711000 0.000061 +20 .048247000 -0.000048 S 20 - 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1 5777.3770000 -0.0005020 - 2 1368.6740000 0.0005280 - 3 444.1233000 0.0018630 - 4 169.0991000 0.0074810 - 5 71.1019100 0.0254270 - 6 31.9031100 0.0547060 - 7 14.8510900 0.1035950 - 8 7.08522700 0.0621770 - 9 3.32442200 -0.1166360 - 10 1.54116400 -0.5464790 - 11 0.690520000 -0.1494390 - 12 0.285424000 1.3803190 - 13 0.114200000 -0.3515930 - 14 0.045700000 -0.6486200 +1 5777.37700 -0.000502 +2 1368.67400 0.000528 +3 444.123300 0.001863 +4 169.099100 0.007481 +5 71.1019100 0.025427 +6 31.9031100 0.054706 +7 14.8510900 0.103595 +8 7.08522700 0.062177 +9 3.32442200 -0.116636 +10 1.54116400 -0.546479 +11 .690520000 -0.149439 +12 .285424000 1.380319 +13 .114200000 -0.351593 +14 .045700000 -0.648620 P 14 - 1 5777.3770000 -0.0018770 - 2 1368.6740000 0.0085150 - 3 444.1233000 -0.0288330 - 4 169.0991000 0.0326910 - 5 71.1019100 0.0171180 - 6 31.9031100 0.0850580 - 7 14.8510900 0.1176090 - 8 7.08522700 0.1477620 - 9 3.32442200 -0.2850060 - 10 1.54116400 -1.1883840 - 11 0.690520000 1.8230990 - 12 0.285424000 -0.2143400 - 13 0.114200000 -1.4357020 - 14 0.045700000 1.3682950 +1 5777.37700 -0.001877 +2 1368.67400 0.008515 +3 444.123300 -0.028833 +4 169.099100 0.032691 +5 71.1019100 0.017118 +6 31.9031100 0.085058 +7 14.8510900 0.117609 +8 7.08522700 0.147762 +9 3.32442200 -0.285006 +10 1.54116400 -1.188384 +11 .690520000 1.823099 +12 .285424000 -0.214340 +13 .114200000 -1.435702 +14 .045700000 1.368295 P 1 - 1 0.018300000 1.0000000 +1 .018300000 1.0 D 10 - 1 155.8527000 0.0008550 - 2 46.4977100 0.0071660 - 3 17.6299900 0.0316240 - 4 7.35467200 0.0958440 - 5 3.27405100 0.2061640 - 6 1.48248200 0.3042010 - 7 0.661351000 0.3253210 - 8 0.284826000 0.2666120 - 9 0.112899000 0.1358370 - 10 0.045160000 0.0212920 +1 155.852700 0.000855 +2 46.4977100 0.007166 +3 17.6299900 0.031624 +4 7.35467200 0.095844 +5 3.27405100 0.206164 +6 1.48248200 0.304201 +7 .661351000 0.325321 +8 .284826000 0.266612 +9 .112899000 0.135837 +10 .045160000 0.021292 D 10 - 1 155.8527000 -0.0009320 - 2 46.4977100 -0.0074970 - 3 17.6299900 -0.0340170 - 4 7.35467200 -0.1044940 - 5 3.27405100 -0.2226390 - 6 1.48248200 -0.2784230 - 7 0.661351000 -0.1178410 - 8 0.284826000 0.3542000 - 9 0.112899000 0.5302290 - 10 0.045160000 0.1566310 +1 155.852700 -0.000932 +2 46.4977100 -0.007497 +3 17.6299900 -0.034017 +4 7.35467200 -0.104494 +5 3.27405100 -0.222639 +6 1.48248200 -0.278423 +7 .661351000 -0.117841 +8 .284826000 0.354200 +9 .112899000 0.530229 +10 .045160000 0.156631 D 10 - 1 155.8527000 0.0014700 - 2 46.4977100 0.0116580 - 3 17.6299900 0.0542500 - 4 7.35467200 0.1709480 - 5 3.27405100 0.3434530 - 6 1.48248200 0.2393790 - 7 0.661351000 -0.5150960 - 8 0.284826000 -0.5469710 - 9 0.112899000 0.5516150 - 10 0.045160000 0.3451870 +1 155.852700 0.001470 +2 46.4977100 0.011658 +3 17.6299900 0.054250 +4 7.35467200 0.170948 +5 3.27405100 0.343453 +6 1.48248200 0.239379 +7 .661351000 -0.515096 +8 .284826000 -0.546971 +9 .112899000 0.551615 +10 .045160000 0.345187 D 10 - 1 155.8527000 -0.0105810 - 2 46.4977100 0.0191830 - 3 17.6299900 0.0775000 - 4 7.35467200 0.2167100 - 5 3.27405100 0.4686440 - 6 1.48248200 -0.3055970 - 7 0.661351000 -0.9422950 - 8 0.284826000 1.0558660 - 9 0.112899000 0.0755570 - 10 0.045160000 -0.6885400 +1 155.852700 -0.010581 +2 46.4977100 0.019183 +3 17.6299900 0.077500 +4 7.35467200 0.216710 +5 3.27405100 0.468644 +6 1.48248200 -0.305597 +7 .661351000 -0.942295 +8 .284826000 1.055866 +9 .112899000 0.075557 +10 .045160000 -0.688540 D 10 - 1 155.8527000 -0.0254710 - 2 46.4977100 0.1124650 - 3 17.6299900 -0.1882720 - 4 7.35467200 -0.2619330 - 5 3.27405100 -0.5000830 - 6 1.48248200 1.3735240 - 7 0.661351000 -0.7524420 - 8 0.284826000 -0.5906400 - 9 0.112899000 1.3961510 - 10 0.045160000 -1.0661100 +1 155.852700 -0.025471 +2 46.4977100 0.112465 +3 17.6299900 -0.188272 +4 7.35467200 -0.261933 +5 3.27405100 -0.500083 +6 1.48248200 1.373524 +7 .661351000 -0.752442 +8 .284826000 -0.590640 +9 .112899000 1.396151 +10 .045160000 -1.066110 F 6 - 1 7.32420000 0.0261020 - 2 2.92970000 0.1169100 - 3 1.17190000 0.3217760 - 4 0.468800000 0.4782430 - 5 0.187500000 0.3204900 - 6 0.075000000 0.0645420 +1 7.32420000 0.026102 +2 2.92970000 0.116910 +3 1.17190000 0.321776 +4 .468800000 0.478243 +5 .187500000 0.320490 +6 .075000000 0.064542 F 6 - 1 7.32420000 -0.0715170 - 2 2.92970000 -0.2948810 - 3 1.17190000 -0.5374860 - 4 0.468800000 0.0630260 - 5 0.187500000 0.5924440 - 6 0.075000000 0.1736520 +1 7.32420000 -0.071517 +2 2.92970000 -0.294881 +3 1.17190000 -0.537486 +4 .468800000 0.063026 +5 .187500000 0.592444 +6 .075000000 0.173652 F 6 - 1 7.32420000 -0.1519690 - 2 2.92970000 -0.5703090 - 3 1.17190000 -0.0422130 - 4 0.468800000 0.8695270 - 5 0.187500000 -0.4745790 - 6 0.075000000 -0.3905660 +1 7.32420000 -0.151969 +2 2.92970000 -0.570309 +3 1.17190000 -0.042213 +4 .468800000 0.869527 +5 .187500000 -0.474579 +6 .075000000 -0.390566 G 4 - 1 3.51160000 0.1037540 - 2 1.40630000 0.2939900 - 3 0.562500000 0.5433640 - 4 0.225000000 0.3550200 +1 3.51160000 0.103754 +2 1.40630000 0.293990 +3 .562500000 0.543364 +4 .225000000 0.355020 G 4 - 1 3.51160000 -0.3740200 - 2 1.40630000 -0.5442250 - 3 0.562500000 0.0610640 - 4 0.225000000 0.6522650 - - +1 3.51160000 -0.374020 +2 1.40630000 -0.544225 +3 .562500000 0.061064 +4 .225000000 0.652265 +$END \ No newline at end of file diff --git a/data/basis/ano_ames b/data/basis/ano_ames index 5626fe58..5556376e 100644 --- a/data/basis/ano_ames +++ b/data/basis/ano_ames @@ -1,2162 +1,2176 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: NASA Ames ANO +! Description: VQZ3P Valence Quadruple Zeta + Polarization on All +! Atoms +! Role: orbital +! Version: 0 (Data from the original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN S 8 - 1 402.0099000 -0.0002420 - 2 60.2419600 -0.0017760 - 3 13.7321700 -0.0098970 - 4 3.9045050 -0.0347650 - 5 1.2827090 -0.1213760 - 6 0.4655440 -0.2207770 - 7 0.1811200 -0.1901840 - 8 0.0727910 -0.0506570 +1 402.0099 -0.000242 +2 60.24196 -0.001776 +3 13.73217 -0.009897 +4 3.904505 -0.034765 +5 1.282709 -0.121376 +6 0.465544 -0.220777 +7 0.181120 -0.190184 +8 0.072791 -0.050657 S 8 - 1 402.0099000 -0.0003560 - 2 60.2419600 -0.0012740 - 3 13.7321700 -0.0184930 - 4 3.9045050 -0.0175190 - 5 1.2827090 -0.4574310 - 6 0.4655440 -0.3222800 - 7 0.1811200 0.5788380 - 8 0.0727910 0.1181480 +1 402.0099 -0.000356 +2 60.24196 -0.001274 +3 13.73217 -0.018493 +4 3.904505 -0.017519 +5 1.282709 -0.457431 +6 0.465544 -0.322280 +7 0.181120 0.578838 +8 0.072791 0.118148 S 8 - 1 402.0099000 -0.0004190 - 2 60.2419600 -0.0036150 - 3 13.7321700 -0.0175070 - 4 3.9045050 -0.1636840 - 5 1.2827090 -1.1775920 - 6 0.4655440 1.8452390 - 7 0.1811200 -0.7117840 - 8 0.0727910 -0.1712490 +1 402.0099 -0.000419 +2 60.24196 -0.003615 +3 13.73217 -0.017507 +4 3.904505 -0.163684 +5 1.282709 -1.177592 +6 0.465544 1.845239 +7 0.181120 -0.711784 +8 0.072791 -0.171249 S 8 - 1 402.0099000 0.0003410 - 2 60.2419600 -0.0195380 - 3 13.7321700 0.0513770 - 4 3.9045050 -1.3200520 - 5 1.2827090 1.7404130 - 6 0.4655440 -0.6684020 - 7 0.1811200 -0.4990350 - 8 0.0727910 0.5429700 +1 402.0099 0.000341 +2 60.24196 -0.019538 +3 13.73217 0.051377 +4 3.904505 -1.320052 +5 1.282709 1.740413 +6 0.465544 -0.668402 +7 0.181120 -0.499035 +8 0.072791 0.542970 P 6 - 1 9.8800000 0.0030850 - 2 3.9500000 0.0029690 - 3 1.5800000 0.0838760 - 4 0.6300000 0.3251330 - 5 0.2500000 0.1896030 - 6 0.1000000 0.0177080 +1 9.88 0.003085 +2 3.95 0.002969 +3 1.58 0.083876 +4 0.63 0.325133 +5 0.25 0.189603 +6 0.10 0.017708 P 6 - 1 9.8800000 -0.0173510 - 2 3.9500000 0.0212530 - 3 1.5800000 -0.5528160 - 4 0.6300000 -0.1528990 - 5 0.2500000 0.5248460 - 6 0.1000000 0.0141110 +1 9.88 -0.017351 +2 3.95 0.021253 +3 1.58 -0.552816 +4 0.63 -0.152899 +5 0.25 0.524846 +6 0.10 0.014111 P 6 - 1 9.8800000 0.0037360 - 2 3.9500000 -0.2742180 - 3 1.5800000 -0.7744190 - 4 0.6300000 1.3699310 - 5 0.2500000 -0.7356830 - 6 0.1000000 -0.0227040 +1 9.88 0.003736 +2 3.95 -0.274218 +3 1.58 -0.774419 +4 0.63 1.369931 +5 0.25 -0.735683 +6 0.10 -0.022704 D 4 - 1 4.0000000 0.0012650 - 2 1.6000000 -0.1599150 - 3 0.6400000 -0.3822080 - 4 0.2600000 -0.1004870 +1 4.00 0.001265 +2 1.60 -0.159915 +3 0.64 -0.382208 +4 0.26 -0.100487 D 4 - 1 4.0000000 -0.0337990 - 2 1.6000000 -0.6592290 - 3 0.6400000 0.2157450 - 4 0.2600000 0.3213840 +1 4.00 -0.033799 +2 1.60 -0.659229 +3 0.64 0.215745 +4 0.26 0.321384 F 3 - 1 2.5000000 -0.0408970 - 2 1.0000000 -0.2615790 - 3 0.4000000 -0.1040000 +1 2.50 -0.040897 +2 1.00 -0.261579 +3 0.40 -0.104000 BORON S 13 - 1 46535.6300000 0.0000380 - 2 6970.7830000 0.0002990 - 3 1586.4320000 0.0015680 - 4 449.3104000 0.0065620 - 5 146.5617000 0.0231910 - 6 52.8838700 0.0697770 - 7 20.5582500 0.1716170 - 8 8.4346280 0.3199740 - 9 3.6075170 0.3757770 - 10 1.5673140 0.1825440 - 11 0.4593870 0.0078890 - 12 0.1837770 -0.0093260 - 13 0.0723520 -0.0023760 +1 46535.63 0.000038 +2 6970.783 0.000299 +3 1586.432 0.001568 +4 449.3104 0.006562 +5 146.5617 0.023191 +6 52.88387 0.069777 +7 20.55825 0.171617 +8 8.434628 0.319974 +9 3.607517 0.375777 +10 1.567314 0.182544 +11 0.459387 0.007889 +12 0.183777 -0.009326 +13 0.072352 -0.002376 S 13 - 1 46535.6300000 0.0000070 - 2 6970.7830000 0.0000580 - 3 1586.4320000 0.0003040 - 4 449.3104000 0.0012650 - 5 146.5617000 0.0045710 - 6 52.8838700 0.0138730 - 7 20.5582500 0.0368460 - 8 8.4346280 0.0755700 - 9 3.6075170 0.1311800 - 10 1.5673140 0.1040660 - 11 0.4593870 -0.2948750 - 12 0.1837770 -0.5951940 - 13 0.0723520 -0.2524680 +1 46535.63 0.000007 +2 6970.783 0.000058 +3 1586.432 0.000304 +4 449.3104 0.001265 +5 146.5617 0.004571 +6 52.88387 0.013873 +7 20.55825 0.036846 +8 8.434628 0.075570 +9 3.607517 0.131180 +10 1.567314 0.104066 +11 0.459387 -0.294875 +12 0.183777 -0.595194 +13 0.072352 -0.252468 S 13 - 1 46535.6300000 -0.0000100 - 2 6970.7830000 -0.0000780 - 3 1586.4320000 -0.0004250 - 4 449.3104000 -0.0016870 - 5 146.5617000 -0.0064940 - 6 52.8838700 -0.0183720 - 7 20.5582500 -0.0546770 - 8 8.4346280 -0.0988440 - 9 3.6075170 -0.2216270 - 10 1.5673140 -0.1087330 - 11 0.4593870 1.3673000 - 12 0.1837770 -0.1605360 - 13 0.0723520 -1.0104560 +1 46535.63 -0.000010 +2 6970.783 -0.000078 +3 1586.432 -0.000425 +4 449.3104 -0.001687 +5 146.5617 -0.006494 +6 52.88387 -0.018372 +7 20.55825 -0.054677 +8 8.434628 -0.098844 +9 3.607517 -0.221627 +10 1.567314 -0.108733 +11 0.459387 1.367300 +12 0.183777 -0.160536 +13 0.072352 -1.010456 S 13 - 1 46535.6300000 -0.0000160 - 2 6970.7830000 -0.0000850 - 3 1586.4320000 -0.0007330 - 4 449.3104000 -0.0015000 - 5 146.5617000 -0.0126640 - 6 52.8838700 -0.0118850 - 7 20.5582500 -0.1309810 - 8 8.4346280 -0.0009110 - 9 3.6075170 -0.7435660 - 10 1.5673140 0.8805460 - 11 0.4593870 1.5945060 - 12 0.1837770 -3.3625760 - 13 0.0723520 1.9998600 +1 46535.63 -0.000016 +2 6970.783 -0.000085 +3 1586.432 -0.000733 +4 449.3104 -0.001500 +5 146.5617 -0.012664 +6 52.88387 -0.011885 +7 20.55825 -0.130981 +8 8.434628 -0.000911 +9 3.607517 -0.743566 +10 1.567314 0.880546 +11 0.459387 1.594506 +12 0.183777 -3.362576 +13 0.072352 1.999860 S 13 - 1 46535.6300000 -0.0000280 - 2 6970.7830000 -0.0001330 - 3 1586.4320000 -0.0013340 - 4 449.3104000 -0.0021150 - 5 146.5617000 -0.0241030 - 6 52.8838700 -0.0172690 - 7 20.5582500 -0.2817730 - 8 8.4346280 0.0919280 - 9 3.6075170 -1.6619490 - 10 1.5673140 3.7482510 - 11 0.4593870 -4.3671240 - 12 0.1837770 3.7211240 - 13 0.0723520 -1.4579420 +1 46535.63 -0.000028 +2 6970.783 -0.000133 +3 1586.432 -0.001334 +4 449.3104 -0.002115 +5 146.5617 -0.024103 +6 52.88387 -0.017269 +7 20.55825 -0.281773 +8 8.434628 0.091928 +9 3.607517 -1.661949 +10 1.567314 3.748251 +11 0.459387 -4.367124 +12 0.183777 3.721124 +13 0.072352 -1.457942 P 8 - 1 69.0708300 0.0007880 - 2 16.3163100 0.0060540 - 3 5.1155360 0.0268150 - 4 1.8218350 0.0876760 - 5 0.7134520 0.2299150 - 6 0.2921230 0.3928250 - 7 0.1211450 0.3591870 - 8 0.0496310 0.1267060 +1 69.07083 0.000788 +2 16.31631 0.006054 +3 5.115536 0.026815 +4 1.821835 0.087676 +5 0.713452 0.229915 +6 0.292123 0.392825 +7 0.121145 0.359187 +8 0.049631 0.126706 P 8 - 1 69.0708300 -0.0006780 - 2 16.3163100 -0.0046420 - 3 5.1155360 -0.0191090 - 4 1.8218350 -0.0236700 - 5 0.7134520 -0.4489010 - 6 0.2921230 -0.5555940 - 7 0.1211450 0.6756720 - 8 0.0496310 0.4898320 +1 69.07083 -0.000678 +2 16.31631 -0.004642 +3 5.115536 -0.019109 +4 1.821835 -0.023670 +5 0.713452 -0.448901 +6 0.292123 -0.555594 +7 0.121145 0.675672 +8 0.049631 0.489832 P 8 - 1 69.0708300 -0.0021280 - 2 16.3163100 -0.0213760 - 3 5.1155360 -0.0857400 - 4 1.8218350 -0.4424910 - 5 0.7134520 -0.7928600 - 6 0.2921230 1.2734220 - 7 0.1211450 0.0686900 - 8 0.0496310 -0.6435200 +1 69.07083 -0.002128 +2 16.31631 -0.021376 +3 5.115536 -0.085740 +4 1.821835 -0.442491 +5 0.713452 -0.792860 +6 0.292123 1.273422 +7 0.121145 0.068690 +8 0.049631 -0.643520 P 8 - 1 69.0708300 0.0042950 - 2 16.3163100 0.0455420 - 3 5.1155360 0.2271550 - 4 1.8218350 1.2038240 - 5 0.7134520 -1.7811720 - 6 0.2921230 0.5551810 - 7 0.1211450 0.8395040 - 8 0.0496310 -0.8663320 +1 69.07083 0.004295 +2 16.31631 0.045542 +3 5.115536 0.227155 +4 1.821835 1.203824 +5 0.713452 -1.781172 +6 0.292123 0.555181 +7 0.121145 0.839504 +8 0.049631 -0.866332 D 6 - 1 4.9400000 0.0049470 - 2 1.9800000 0.0211630 - 3 0.7900000 0.2284320 - 4 0.3200000 0.5540020 - 5 0.1300000 0.3358490 - 6 0.0500000 0.0315590 +1 4.94 0.004947 +2 1.98 0.021163 +3 0.79 0.228432 +4 0.32 0.554002 +5 0.13 0.335849 +6 0.05 0.031559 D 6 - 1 4.9400000 0.0012420 - 2 1.9800000 0.0295490 - 3 0.7900000 -0.8524410 - 4 0.3200000 -0.0562740 - 5 0.1300000 0.7923540 - 6 0.0500000 0.0523140 +1 4.94 0.001242 +2 1.98 0.029549 +3 0.79 -0.852441 +4 0.32 -0.056274 +5 0.13 0.792354 +6 0.05 0.052314 D 6 - 1 4.9400000 -0.0332890 - 2 1.9800000 0.4971840 - 3 0.7900000 0.7012450 - 4 0.3200000 -1.5635310 - 5 0.1300000 0.9384830 - 6 0.0500000 0.1343160 +1 4.94 -0.033289 +2 1.98 0.497184 +3 0.79 0.701245 +4 0.32 -1.563531 +5 0.13 0.938483 +6 0.05 0.134316 F 4 - 1 2.3700000 -0.0006330 - 2 0.9500000 0.2685220 - 3 0.3800000 0.6569880 - 4 0.1500000 0.2361740 +1 2.37 -0.000633 +2 0.95 0.268522 +3 0.38 0.656988 +4 0.15 0.236174 F 4 - 1 2.3700000 0.0234220 - 2 0.9500000 -0.9760110 - 3 0.3800000 0.3028120 - 4 0.1500000 0.5859530 +1 2.37 0.023422 +2 0.95 -0.976011 +3 0.38 0.302812 +4 0.15 0.585953 G 2 - 1 1.1400000 0.0226120 - 2 0.4600000 0.0618390 +1 1.14 0.022612 +2 0.46 0.061839 CARBON S 13 - 1 50557.5000000 -0.0000550 - 2 7524.7860000 -0.0004340 - 3 1694.3280000 -0.0023160 - 4 472.8228000 -0.0098720 - 5 151.7108000 -0.0352170 - 6 53.9187500 -0.1041840 - 7 20.6593100 -0.2412550 - 8 8.3839760 -0.3839290 - 9 3.5770150 -0.3082190 - 10 1.5471180 -0.0685280 - 11 0.6130130 -0.0008300 - 12 0.2460680 -0.0007820 - 13 0.0990870 0.0000400 +1 50557.50 -0.000055 +2 7524.786 -0.000434 +3 1694.328 -0.002316 +4 472.8228 -0.009872 +5 151.7108 -0.035217 +6 53.91875 -0.104184 +7 20.65931 -0.241255 +8 8.383976 -0.383929 +9 3.577015 -0.308219 +10 1.547118 -0.068528 +11 0.613013 -0.000830 +12 0.246068 -0.000782 +13 0.099087 0.000040 S 13 - 1 50557.5000000 0.0000120 - 2 7524.7860000 0.0000930 - 3 1694.3280000 0.0004990 - 4 472.8228000 0.0021300 - 5 151.7108000 0.0077300 - 6 53.9187500 0.0235640 - 7 20.6593100 0.0595220 - 8 8.3839760 0.1143360 - 9 3.5770150 0.1522810 - 10 1.5471180 0.0151440 - 11 0.6130130 -0.3771710 - 12 0.2460680 -0.5446960 - 13 0.0990870 -0.2118860 +1 50557.50 0.000012 +2 7524.786 0.000093 +3 1694.328 0.000499 +4 472.8228 0.002130 +5 151.7108 0.007730 +6 53.91875 0.023564 +7 20.65931 0.059522 +8 8.383976 0.114336 +9 3.577015 0.152281 +10 1.547118 0.015144 +11 0.613013 -0.377171 +12 0.246068 -0.544696 +13 0.099087 -0.211886 S 13 - 1 50557.5000000 0.0000150 - 2 7524.7860000 0.0001130 - 3 1694.3280000 0.0006190 - 4 472.8228000 0.0025730 - 5 151.7108000 0.0097100 - 6 53.9187500 0.0286220 - 7 20.6593100 0.0784070 - 8 8.3839760 0.1408680 - 9 3.5770150 0.2572040 - 10 1.5471180 -0.1459450 - 11 0.6130130 -1.2807690 - 12 0.2460680 0.3050960 - 13 0.0990870 0.9395570 +1 50557.50 0.000015 +2 7524.786 0.000113 +3 1694.328 0.000619 +4 472.8228 0.002573 +5 151.7108 0.009710 +6 53.91875 0.028622 +7 20.65931 0.078407 +8 8.383976 0.140868 +9 3.577015 0.257204 +10 1.547118 -0.145945 +11 0.613013 -1.280769 +12 0.246068 0.305096 +13 0.099087 0.939557 S 13 - 1 50557.5000000 -0.0000210 - 2 7524.7860000 -0.0001500 - 3 1694.3280000 -0.0009270 - 4 472.8228000 -0.0032930 - 5 151.7108000 -0.0152800 - 6 53.9187500 -0.0361830 - 7 20.6593100 -0.1415290 - 8 8.3839760 -0.1583370 - 9 3.5770150 -0.6198780 - 10 1.5471180 1.6292380 - 11 0.6130130 0.3686210 - 12 0.2460680 -2.6581790 - 13 0.0990870 1.8389120 +1 50557.50 -0.000021 +2 7524.786 -0.000150 +3 1694.328 -0.000927 +4 472.8228 -0.003293 +5 151.7108 -0.015280 +6 53.91875 -0.036183 +7 20.65931 -0.141529 +8 8.383976 -0.158337 +9 3.577015 -0.619878 +10 1.547118 1.629238 +11 0.613013 0.368621 +12 0.246068 -2.658179 +13 0.099087 1.838912 S 13 - 1 50557.5000000 0.0000270 - 2 7524.7860000 0.0002430 - 3 1694.3280000 0.0010600 - 4 472.8228000 0.0060840 - 5 151.7108000 0.0154970 - 6 53.9187500 0.0841670 - 7 20.6593100 0.1295830 - 8 8.3839760 0.5352150 - 9 3.5770150 0.1404660 - 10 1.5471180 -3.3835810 - 11 0.6130130 5.4782250 - 12 0.2460680 -4.6005230 - 13 0.0990870 1.8602740 +1 50557.50 0.000027 +2 7524.786 0.000243 +3 1694.328 0.001060 +4 472.8228 0.006084 +5 151.7108 0.015497 +6 53.91875 0.084167 +7 20.65931 0.129583 +8 8.383976 0.535215 +9 3.577015 0.140466 +10 1.547118 -3.383581 +11 0.613013 5.478225 +12 0.246068 -4.600523 +13 0.099087 1.860274 P 8 - 1 83.3331600 0.0012590 - 2 19.5576100 0.0096840 - 3 6.0803650 0.0429250 - 4 2.1793170 0.1350750 - 5 0.8651500 0.2877740 - 6 0.3619440 0.3819310 - 7 0.1547400 0.2957000 - 8 0.0654290 0.0894270 +1 83.33316 0.001259 +2 19.55761 0.009684 +3 6.080365 0.042925 +4 2.179317 0.135075 +5 0.865150 0.287774 +6 0.361944 0.381931 +7 0.154740 0.295700 +8 0.065429 0.089427 P 8 - 1 83.3331600 -0.0014280 - 2 19.5576100 -0.0121100 - 3 6.0803650 -0.0439380 - 4 2.1793170 -0.1715550 - 5 0.8651500 -0.6071950 - 6 0.3619440 -0.1124360 - 7 0.1547400 0.7059750 - 8 0.0654290 0.2946330 +1 83.33316 -0.001428 +2 19.55761 -0.012110 +3 6.080365 -0.043938 +4 2.179317 -0.171555 +5 0.865150 -0.607195 +6 0.361944 -0.112436 +7 0.154740 0.705975 +8 0.065429 0.294633 P 8 - 1 83.3331600 -0.0033970 - 2 19.5576100 -0.0348970 - 3 6.0803650 -0.1458010 - 4 2.1793170 -0.7141050 - 5 0.8651500 -0.1447190 - 6 0.3619440 1.3380700 - 7 0.1547400 -0.5156130 - 8 0.0654290 -0.4247490 +1 83.33316 -0.003397 +2 19.55761 -0.034897 +3 6.080365 -0.145801 +4 2.179317 -0.714105 +5 0.865150 -0.144719 +6 0.361944 1.338070 +7 0.154740 -0.515613 +8 0.065429 -0.424749 P 8 - 1 83.3331600 -0.0082530 - 2 19.5576100 -0.0463370 - 3 6.0803650 -0.4533180 - 4 2.1793170 -0.8458060 - 5 0.8651500 2.2349810 - 6 0.3619440 -1.7564070 - 7 0.1547400 0.1044810 - 8 0.0654290 0.5895210 +1 83.33316 -0.008253 +2 19.55761 -0.046337 +3 6.080365 -0.453318 +4 2.179317 -0.845806 +5 0.865150 2.234981 +6 0.361944 -1.756407 +7 0.154740 0.104481 +8 0.065429 0.589521 D 6 - 1 7.1200000 0.0060430 - 2 2.8500000 0.0323520 - 3 1.1400000 0.2680560 - 4 0.4600000 0.5629150 - 5 0.1800000 0.2947570 - 6 0.0700000 0.0185720 +1 7.12 0.006043 +2 2.85 0.032352 +3 1.14 0.268056 +4 0.46 0.562915 +5 0.18 0.294757 +6 0.07 0.018572 D 6 - 1 7.1200000 -0.0022570 - 2 2.8500000 -0.0814260 - 3 1.1400000 -0.8816000 - 4 0.4600000 0.1898660 - 5 0.1800000 0.6773950 - 6 0.0700000 0.0160090 +1 7.12 -0.002257 +2 2.85 -0.081426 +3 1.14 -0.881600 +4 0.46 0.189866 +5 0.18 0.677395 +6 0.07 0.016009 D 6 - 1 7.1200000 0.0422830 - 2 2.8500000 -0.6511290 - 3 1.1400000 -0.3567930 - 4 0.4600000 1.3926760 - 5 0.1800000 -1.0421080 - 6 0.0700000 -0.0472330 +1 7.12 0.042283 +2 2.85 -0.651129 +3 1.14 -0.356793 +4 0.46 1.392676 +5 0.18 -1.042108 +6 0.07 -0.047233 F 4 - 1 3.4200000 -0.0086750 - 2 1.3700000 -0.3177130 - 3 0.5500000 -0.6481920 - 4 0.2200000 -0.1872250 +1 3.42 -0.008675 +2 1.37 -0.317713 +3 0.55 -0.648192 +4 0.22 -0.187225 F 4 - 1 3.4200000 0.0577450 - 2 1.3700000 0.9713630 - 3 0.5500000 -0.4559240 - 4 0.2200000 -0.4949370 +1 3.42 0.057745 +2 1.37 0.971363 +3 0.55 -0.455924 +4 0.22 -0.494937 G 2 - 1 1.6400000 0.2207740 - 2 0.6600000 0.5020490 +1 1.64 0.220774 +2 0.66 0.502049 NITROGEN S 13 - 1 74761.7200000 -0.0000500 - 2 11123.6500000 -0.0003940 - 3 2512.6060000 -0.0020880 - 4 703.7773000 -0.0089060 - 5 225.4788000 -0.0320810 - 6 79.6158100 -0.0974240 - 7 30.2372800 -0.2317290 - 8 12.2636200 -0.3775390 - 9 5.2650860 -0.3186230 - 10 2.3334710 -0.0825770 - 11 0.9018560 -0.0031020 - 12 0.3583360 -0.0005370 - 13 0.1410930 -0.0000840 +1 74761.72 -0.000050 +2 11123.65 -0.000394 +3 2512.606 -0.002088 +4 703.7773 -0.008906 +5 225.4788 -0.032081 +6 79.61581 -0.097424 +7 30.23728 -0.231729 +8 12.26362 -0.377539 +9 5.265086 -0.318623 +10 2.333471 -0.082577 +11 0.901856 -0.003102 +12 0.358336 -0.000537 +13 0.141093 -0.000084 S 13 - 1 74761.7200000 -0.0000110 - 2 11123.6500000 -0.0000870 - 3 2512.6060000 -0.0004630 - 4 703.7773000 -0.0019780 - 5 225.4788000 -0.0072440 - 6 79.6158100 -0.0226460 - 7 30.2372800 -0.0586980 - 8 12.2636200 -0.1145750 - 9 5.2650860 -0.1544720 - 10 2.3334710 -0.0237660 - 11 0.9018560 0.3653340 - 12 0.3583360 0.5391500 - 13 0.1410930 0.2361310 +1 74761.72 -0.000011 +2 11123.65 -0.000087 +3 2512.606 -0.000463 +4 703.7773 -0.001978 +5 225.4788 -0.007244 +6 79.61581 -0.022646 +7 30.23728 -0.058698 +8 12.26362 -0.114575 +9 5.265086 -0.154472 +10 2.333471 -0.023766 +11 0.901856 0.365334 +12 0.358336 0.539150 +13 0.141093 0.236131 S 13 - 1 74761.7200000 -0.0000130 - 2 11123.6500000 -0.0001000 - 3 2512.6060000 -0.0005420 - 4 703.7773000 -0.0022610 - 5 225.4788000 -0.0085640 - 6 79.6158100 -0.0260120 - 7 30.2372800 -0.0722070 - 8 12.2636200 -0.1338020 - 9 5.2650860 -0.2394150 - 10 2.3334710 0.0774780 - 11 0.9018560 1.1802320 - 12 0.3583360 -0.0507720 - 13 0.1410930 -1.0739830 +1 74761.72 -0.000013 +2 11123.65 -0.000100 +3 2512.606 -0.000542 +4 703.7773 -0.002261 +5 225.4788 -0.008564 +6 79.61581 -0.026012 +7 30.23728 -0.072207 +8 12.26362 -0.133802 +9 5.265086 -0.239415 +10 2.333471 0.077478 +11 0.901856 1.180232 +12 0.358336 -0.050772 +13 0.141093 -1.073983 S 13 - 1 74761.7200000 -0.0000190 - 2 11123.6500000 -0.0001380 - 3 2512.6060000 -0.0008490 - 4 703.7773000 -0.0029900 - 5 225.4788000 -0.0140820 - 6 79.6158100 -0.0337100 - 7 30.2372800 -0.1354030 - 8 12.2636200 -0.1584830 - 9 5.2650860 -0.6205340 - 10 2.3334710 1.3741870 - 11 0.9018560 0.8457250 - 12 0.3583360 -2.8973320 - 13 0.1410930 1.8265160 +1 74761.72 -0.000019 +2 11123.65 -0.000138 +3 2512.606 -0.000849 +4 703.7773 -0.002990 +5 225.4788 -0.014082 +6 79.61581 -0.033710 +7 30.23728 -0.135403 +8 12.26362 -0.158483 +9 5.265086 -0.620534 +10 2.333471 1.374187 +11 0.901856 0.845725 +12 0.358336 -2.897332 +13 0.141093 1.826516 S 13 - 1 74761.7200000 -0.0000260 - 2 11123.6500000 -0.0002170 - 3 2512.6060000 -0.0010290 - 4 703.7773000 -0.0052720 - 5 225.4788000 -0.0156310 - 6 79.6158100 -0.0716750 - 7 30.2372800 -0.1451730 - 8 12.2636200 -0.4828000 - 9 5.2650860 -0.4292830 - 10 2.3334710 3.6558940 - 11 0.9018560 -5.3943790 - 12 0.3583360 4.3124510 - 13 0.1410930 -1.6751360 +1 74761.72 -0.000026 +2 11123.65 -0.000217 +3 2512.606 -0.001029 +4 703.7773 -0.005272 +5 225.4788 -0.015631 +6 79.61581 -0.071675 +7 30.23728 -0.145173 +8 12.26362 -0.482800 +9 5.265086 -0.429283 +10 2.333471 3.655894 +11 0.901856 -5.394379 +12 0.358336 4.312451 +13 0.141093 -1.675136 P 8 - 1 126.6666000 -0.0011590 - 2 29.8373900 -0.0090760 - 3 9.3940380 -0.0410620 - 4 3.4051040 -0.1308640 - 5 1.3500000 -0.2811560 - 6 0.5576960 -0.3794870 - 7 0.2324490 -0.3084750 - 8 0.0942640 -0.1001230 +1 126.6666 -0.001159 +2 29.83739 -0.009076 +3 9.394038 -0.041062 +4 3.405104 -0.130864 +5 1.350000 -0.281156 +6 0.557696 -0.379487 +7 0.232449 -0.308475 +8 0.094264 -0.100123 P 8 - 1 126.6666000 -0.0015400 - 2 29.8373900 -0.0127560 - 3 9.3940380 -0.0544030 - 4 3.4051040 -0.1960780 - 5 1.3500000 -0.5721950 - 6 0.5576960 -0.1210980 - 7 0.2324490 0.6800960 - 8 0.0942640 0.3024740 +1 126.6666 -0.001540 +2 29.83739 -0.012756 +3 9.394038 -0.054403 +4 3.405104 -0.196078 +5 1.350000 -0.572195 +6 0.557696 -0.121098 +7 0.232449 0.680096 +8 0.094264 0.302474 P 8 - 1 126.6666000 0.0029310 - 2 29.8373900 0.0320590 - 3 9.3940380 0.1301490 - 4 3.4051040 0.6577300 - 5 1.3500000 0.2299880 - 6 0.5576960 -1.3505170 - 7 0.2324490 0.4670660 - 8 0.0942640 0.4716270 +1 126.6666 0.002931 +2 29.83739 0.032059 +3 9.394038 0.130149 +4 3.405104 0.657730 +5 1.350000 0.229988 +6 0.557696 -1.350517 +7 0.232449 0.467066 +8 0.094264 0.471627 P 8 - 1 126.6666000 -0.0063820 - 2 29.8373900 -0.0442630 - 3 9.3940380 -0.3604970 - 4 3.4051040 -0.9660740 - 5 1.3500000 2.1275980 - 6 0.5576960 -1.3666180 - 7 0.2324490 -0.2592450 - 8 0.0942640 0.7251700 +1 126.6666 -0.006382 +2 29.83739 -0.044263 +3 9.394038 -0.360497 +4 3.405104 -0.966074 +5 1.350000 2.127598 +6 0.557696 -1.366618 +7 0.232449 -0.259245 +8 0.094264 0.725170 D 6 - 1 9.8800000 -0.0075870 - 2 3.9500000 -0.0395040 - 3 1.5800000 -0.2954160 - 4 0.6300000 -0.5571910 - 5 0.2500000 -0.2672820 - 6 0.1000000 -0.0226350 +1 9.88 -0.007587 +2 3.95 -0.039504 +3 1.58 -0.295416 +4 0.63 -0.557191 +5 0.25 -0.267282 +6 0.10 -0.022635 D 6 - 1 9.8800000 -0.0070770 - 2 3.9500000 -0.1375520 - 3 1.5800000 -0.8397580 - 4 0.6300000 0.2322790 - 5 0.2500000 0.6454730 - 6 0.1000000 0.0262550 +1 9.88 -0.007077 +2 3.95 -0.137552 +3 1.58 -0.839758 +4 0.63 0.232279 +5 0.25 0.645473 +6 0.10 0.026255 D 6 - 1 9.8800000 0.0405900 - 2 3.9500000 -0.6978630 - 3 1.5800000 -0.2316980 - 4 0.6300000 1.3280670 - 5 0.2500000 -1.0562720 - 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1 245.3303000 0.0009910 - 2 56.9190100 0.0083130 - 3 17.6045700 0.0408510 - 4 6.2749950 0.1356910 - 5 2.4470300 0.2810480 - 6 0.9950600 0.3605290 - 7 0.4039730 0.3143100 - 8 0.1548100 0.1327170 +1 245.3303 0.000991 +2 56.91901 0.008313 +3 17.60457 0.040851 +4 6.274995 0.135691 +5 2.447030 0.281048 +6 0.995060 0.360529 +7 0.403973 0.314310 +8 0.154810 0.132717 P 8 - 1 245.3303000 -0.0013410 - 2 56.9190100 -0.0116380 - 3 17.6045700 -0.0560920 - 4 6.2749950 -0.2086300 - 5 2.4470300 -0.5326290 - 6 0.9950600 -0.1370460 - 7 0.4039730 0.5989960 - 8 0.1548100 0.3754710 +1 245.3303 -0.001341 +2 56.91901 -0.011638 +3 17.60457 -0.056092 +4 6.274995 -0.208630 +5 2.447030 -0.532629 +6 0.995060 -0.137046 +7 0.403973 0.598996 +8 0.154810 0.375471 P 8 - 1 245.3303000 0.0019510 - 2 56.9190100 0.0239850 - 3 17.6045700 0.0941780 - 4 6.2749950 0.5468770 - 5 2.4470300 0.3951900 - 6 0.9950600 -1.2697250 - 7 0.4039730 0.1799660 - 8 0.1548100 0.6445770 +1 245.3303 0.001951 +2 56.91901 0.023985 +3 17.60457 0.094178 +4 6.274995 0.546877 +5 2.447030 0.395190 +6 0.995060 -1.269725 +7 0.403973 0.179966 +8 0.154810 0.644577 P 8 - 1 245.3303000 -0.0035290 - 2 56.9190100 -0.0365300 - 3 17.6045700 -0.2146490 - 4 6.2749950 -1.0303070 - 5 2.4470300 1.5924550 - 6 0.9950600 -0.3210870 - 7 0.4039730 -1.0965660 - 8 0.1548100 1.0024140 +1 245.3303 -0.003529 +2 56.91901 -0.036530 +3 17.60457 -0.214649 +4 6.274995 -1.030307 +5 2.447030 1.592455 +6 0.995060 -0.321087 +7 0.403973 -1.096566 +8 0.154810 1.002414 D 6 - 1 16.0100000 -0.0106260 - 2 6.4000000 -0.0554180 - 3 2.5600000 -0.3540980 - 4 1.0200000 -0.5453290 - 5 0.4100000 -0.2070190 - 6 0.1600000 -0.0200400 +1 16.01 -0.010626 +2 6.40 -0.055418 +3 2.56 -0.354098 +4 1.02 -0.545329 +5 0.41 -0.207019 +6 0.16 -0.020040 D 6 - 1 16.0100000 -0.0091840 - 2 6.4000000 -0.2110560 - 3 2.5600000 -0.7766530 - 4 1.0200000 0.3275020 - 5 0.4100000 0.5958530 - 6 0.1600000 0.0472610 +1 16.01 -0.009184 +2 6.40 -0.211056 +3 2.56 -0.776653 +4 1.02 0.327502 +5 0.41 0.595853 +6 0.16 0.047261 D 6 - 1 16.0100000 0.0095370 - 2 6.4000000 -0.7489530 - 3 2.5600000 -0.0509370 - 4 1.0200000 1.1930080 - 5 0.4100000 -1.0266900 - 6 0.1600000 -0.0732710 +1 16.01 0.009537 +2 6.40 -0.748953 +3 2.56 -0.050937 +4 1.02 1.193008 +5 0.41 -1.026690 +6 0.16 -0.073271 F 4 - 1 7.6800000 0.0279290 - 2 3.0700000 0.3522960 - 3 1.2300000 0.6019790 - 4 0.4900000 0.2047560 +1 7.68 0.027929 +2 3.07 0.352296 +3 1.23 0.601979 +4 0.49 0.204756 F 4 - 1 7.6800000 0.1702670 - 2 3.0700000 0.8225970 - 3 1.2300000 -0.3653600 - 4 0.4900000 -0.5564830 +1 7.68 0.170267 +2 3.07 0.822597 +3 1.23 -0.365360 +4 0.49 -0.556483 G 2 - 1 3.6900000 0.2422500 - 2 1.4800000 0.4848000 +1 3.69 0.242250 +2 1.48 0.484800 NEON S 13 - 1 166165.1000000 -0.0000470 - 2 23107.5200000 -0.0004010 - 3 5060.1540000 -0.0021930 - 4 1384.6120000 -0.0095880 - 5 436.5126000 -0.0350740 - 6 153.4715000 -0.1046520 - 7 59.3890900 -0.2377150 - 8 24.8619700 -0.3696030 - 9 11.0157000 -0.3061760 - 10 4.9651750 -0.0841810 - 11 1.9365030 -0.0037260 - 12 0.7657280 -0.0009060 - 13 0.2955380 -0.0000970 +1 166165.1 -0.000047 +2 23107.52 -0.000401 +3 5060.154 -0.002193 +4 1384.612 -0.009588 +5 436.5126 -0.035074 +6 153.4715 -0.104652 +7 59.38909 -0.237715 +8 24.86197 -0.369603 +9 11.01570 -0.306176 +10 4.965175 -0.084181 +11 1.936503 -0.003726 +12 0.765728 -0.000906 +13 0.295538 -0.000097 S 13 - 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1 1086.6970000 -0.0000630 - 2 439.5274000 -0.0001700 - 3 177.7720000 -0.0009820 - 4 71.9019600 -0.0038320 - 5 29.0815900 -0.0149970 - 6 11.7623900 -0.0434930 - 7 4.7574350 -0.0914300 - 8 1.9242000 -0.1074080 - 9 0.7782650 -0.1370660 - 10 0.3147780 0.8178660 - 11 0.1273160 0.3884830 - 12 0.0514940 -0.9498570 - 13 0.0208270 -0.1469130 +1 1086.697 -0.000063 +2 439.5274 -0.000170 +3 177.7720 -0.000982 +4 71.90196 -0.003832 +5 29.08159 -0.014997 +6 11.76239 -0.043493 +7 4.757435 -0.091430 +8 1.924200 -0.107408 +9 0.778265 -0.137066 +10 0.314778 0.817866 +11 0.127316 0.388483 +12 0.051494 -0.949857 +13 0.020827 -0.146913 P 13 - 1 1086.6970000 -0.0000350 - 2 439.5274000 -0.0005320 - 3 177.7720000 -0.0005580 - 4 71.9019600 -0.0084590 - 5 29.0815900 -0.0142670 - 6 11.7623900 -0.0880600 - 7 4.7574350 -0.0835720 - 8 1.9242000 -0.3565440 - 9 0.7782650 0.3455810 - 10 0.3147780 1.4428600 - 11 0.1273160 -2.2406190 - 12 0.0514940 0.9837240 - 13 0.0208270 0.2398090 +1 1086.697 -0.000035 +2 439.5274 -0.000532 +3 177.7720 -0.000558 +4 71.90196 -0.008459 +5 29.08159 -0.014267 +6 11.76239 -0.088060 +7 4.757435 -0.083572 +8 1.924200 -0.356544 +9 0.778265 0.345581 +10 0.314778 1.442860 +11 0.127316 -2.240619 +12 0.051494 0.983724 +13 0.020827 0.239809 P 13 - 1 1086.6970000 -0.0000230 - 2 439.5274000 -0.0012280 - 3 177.7720000 -0.0004040 - 4 71.9019600 -0.0185920 - 5 29.0815900 -0.0226720 - 6 11.7623900 -0.1961010 - 7 4.7574350 -0.1286890 - 8 1.9242000 -0.7614490 - 9 0.7782650 2.6403520 - 10 0.3147780 -2.7866990 - 11 0.1273160 1.4688110 - 12 0.0514940 0.0026120 - 13 0.0208270 -0.5108050 +1 1086.697 -0.000023 +2 439.5274 -0.001228 +3 177.7720 -0.000404 +4 71.90196 -0.018592 +5 29.08159 -0.022672 +6 11.76239 -0.196101 +7 4.757435 -0.128689 +8 1.924200 -0.761449 +9 0.778265 2.640352 +10 0.314778 -2.786699 +11 0.127316 1.468811 +12 0.051494 0.002612 +13 0.020827 -0.510805 D 6 - 1 3.0700000 0.0126950 - 2 1.2300000 0.0078300 - 3 0.4900000 0.1739390 - 4 0.2000000 0.5921450 - 5 0.0800000 0.3523720 - 6 0.0300000 0.0170190 +1 3.07 0.012695 +2 1.23 0.007830 +3 0.49 0.173939 +4 0.20 0.592145 +5 0.08 0.352372 +6 0.03 0.017019 D 6 - 1 3.0700000 0.0282050 - 2 1.2300000 -0.1334430 - 3 0.4900000 0.7398030 - 4 0.2000000 0.3295820 - 5 0.0800000 -0.9390270 - 6 0.0300000 -0.0534490 +1 3.07 0.028205 +2 1.23 -0.133443 +3 0.49 0.739803 +4 0.20 0.329582 +5 0.08 -0.939027 +6 0.03 -0.053449 D 6 - 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1 5.4350000 -0.0683540 - 2 2.1740000 -0.2725160 - 3 0.8700000 -0.5288800 - 4 0.3480000 -0.0623890 - 5 0.1390000 0.5415990 - 6 0.0560000 0.2653750 +1 5.435 -0.068354 +2 2.174 -0.272516 +3 0.870 -0.528880 +4 0.348 -0.062389 +5 0.139 0.541599 +6 0.056 0.265375 IRON S 19 - 1 4316265.3000000 0.0000090 - 2 646342.4200000 0.0000670 - 3 147089.7300000 0.0003540 - 4 41661.5220000 0.0014940 - 5 13590.7650000 0.0054110 - 6 4905.7500000 0.0173530 - 7 1912.7458000 0.0495400 - 8 792.6043400 0.1230350 - 9 344.8064800 0.2492930 - 10 155.8998900 0.3585720 - 11 72.2309080 0.2774790 - 12 32.7250650 0.0671930 - 13 15.6676220 -0.0011560 - 14 7.50348280 0.0019320 - 15 3.31222330 -0.0008920 - 16 1.55847120 0.0003860 - 17 0.683913700 -0.0001510 - 18 0.146756700 0.0000560 - 19 0.070583400 -0.0000440 +1 4316265.30 0.000009 +2 646342.420 0.000067 +3 147089.730 0.000354 +4 41661.5220 0.001494 +5 13590.7650 0.005411 +6 4905.75000 0.017353 +7 1912.74580 0.049540 +8 792.604340 0.123035 +9 344.806480 0.249293 +10 155.899890 0.358572 +11 72.2309080 0.277479 +12 32.7250650 0.067193 +13 15.6676220 -0.001156 +14 7.50348280 0.001932 +15 3.31222330 -0.000892 +16 1.55847120 0.000386 +17 .683913700 -0.000151 +18 .146756700 0.000056 +19 .070583400 -0.000044 S 19 - 1 4316265.3000000 0.0000030 - 2 646342.4200000 0.0000200 - 3 147089.7300000 0.0001080 - 4 41661.5220000 0.0004540 - 5 13590.7650000 0.0016500 - 6 4905.7500000 0.0053420 - 7 1912.7458000 0.0156190 - 8 792.6043400 0.0408890 - 9 344.8064800 0.0929110 - 10 155.8998900 0.1689460 - 11 72.2309080 0.1910010 - 12 32.7250650 -0.0440020 - 13 15.6676220 -0.5154830 - 14 7.50348280 -0.5051730 - 15 3.31222330 -0.0922990 - 16 1.55847120 0.0024090 - 17 0.683913700 -0.0022620 - 18 0.146756700 0.0004680 - 19 0.070583400 -0.0004180 +1 4316265.30 0.000003 +2 646342.420 0.000020 +3 147089.730 0.000108 +4 41661.5220 0.000454 +5 13590.7650 0.001650 +6 4905.75000 0.005342 +7 1912.74580 0.015619 +8 792.604340 0.040889 +9 344.806480 0.092911 +10 155.899890 0.168946 +11 72.2309080 0.191001 +12 32.7250650 -0.044002 +13 15.6676220 -0.515483 +14 7.50348280 -0.505173 +15 3.31222330 -0.092299 +16 1.55847120 0.002409 +17 .683913700 -0.002262 +18 .146756700 0.000468 +19 .070583400 -0.000418 S 19 - 1 4316265.3000000 0.0000010 - 2 646342.4200000 0.0000080 - 3 147089.7300000 0.0000400 - 4 41661.5220000 0.0001670 - 5 13590.7650000 0.0006080 - 6 4905.7500000 0.0019740 - 7 1912.7458000 0.0057800 - 8 792.6043400 0.0152520 - 9 344.8064800 0.0350560 - 10 155.8998900 0.0658830 - 11 72.2309080 0.0781560 - 12 32.7250650 -0.0189120 - 13 15.6676220 -0.3032160 - 14 7.50348280 -0.4576420 - 15 3.31222330 0.1284210 - 16 1.55847120 0.7173930 - 17 0.683913700 0.4035530 - 18 0.146756700 0.0231450 - 19 0.070583400 -0.0055060 +1 4316265.30 0.000001 +2 646342.420 0.000008 +3 147089.730 0.000040 +4 41661.5220 0.000167 +5 13590.7650 0.000608 +6 4905.75000 0.001974 +7 1912.74580 0.005780 +8 792.604340 0.015252 +9 344.806480 0.035056 +10 155.899890 0.065883 +11 72.2309080 0.078156 +12 32.7250650 -0.018912 +13 15.6676220 -0.303216 +14 7.50348280 -0.457642 +15 3.31222330 0.128421 +16 1.55847120 0.717393 +17 .683913700 0.403553 +18 .146756700 0.023145 +19 .070583400 -0.005506 +S 19 +1 4316265.30 -0.000001 +2 646342.420 -0.000006 +3 147089.730 -0.000032 +4 41661.5220 -0.000138 +5 13590.7650 -0.000483 +6 4905.75000 -0.001645 +7 1912.74580 -0.004545 +8 792.604340 -0.012905 +9 344.806480 -0.027211 +10 155.899890 -0.058435 +11 72.2309080 -0.055987 +12 32.7250650 -0.009793 +13 15.6676220 0.352411 +14 7.50348280 0.455088 +15 3.31222330 -0.446218 +16 1.55847120 -2.170656 +17 .683913700 2.996031 +18 .146756700 -1.569077 +19 .070583400 -0.197813 S 18 - 1 646342.4200000 -0.0000020 - 2 147089.7300000 -0.0000090 - 3 41661.5220000 -0.0000390 - 4 13590.7650000 -0.0001420 - 5 4905.7500000 -0.0004600 - 6 1912.7458000 -0.0013460 - 7 792.6043400 -0.0035610 - 8 344.8064800 -0.0081790 - 9 155.8998900 -0.0154840 - 10 72.2309080 -0.0183720 - 11 32.7250650 0.0042640 - 12 15.6676220 0.0756280 - 13 7.50348280 0.1188730 - 14 3.31222330 -0.0419860 - 15 1.55847120 -0.2475120 - 16 0.683913700 -0.2492100 - 17 0.146756700 0.3405010 - 18 0.070583400 0.5641510 +1 646342.420 -0.000002 +2 147089.730 -0.000009 +3 41661.5220 -0.000039 +4 13590.7650 -0.000142 +5 4905.75000 -0.000460 +6 1912.74580 -0.001346 +7 792.604340 -0.003561 +8 344.806480 -0.008179 +9 155.899890 -0.015484 +10 72.2309080 -0.018372 +11 32.7250650 0.004264 +12 15.6676220 0.075628 +13 7.50348280 0.118873 +14 3.31222330 -0.041986 +15 1.55847120 -0.247512 +16 .683913700 -0.249210 +17 .146756700 0.340501 +18 .070583400 0.564151 S 18 - 1 646342.4200000 -0.0000040 - 2 147089.7300000 -0.0000190 - 3 41661.5220000 -0.0000820 - 4 13590.7650000 -0.0002810 - 5 4905.7500000 -0.0009810 - 6 1912.7458000 -0.0026260 - 7 792.6043400 -0.0077430 - 8 344.8064800 -0.0154940 - 9 155.8998900 -0.0354190 - 10 72.2309080 -0.0292210 - 11 32.7250650 -0.0133990 - 12 15.6676220 0.2119880 - 13 7.50348280 0.1691430 - 14 3.31222330 0.0742020 - 15 1.55847120 -1.1776270 - 16 0.683913700 0.4727140 - 17 0.146756700 1.9969190 - 18 0.070583400 -1.4279300 -S 19 - 1 4316265.3000000 -0.0000010 - 2 646342.4200000 -0.0000060 - 3 147089.7300000 -0.0000320 - 4 41661.5220000 -0.0001380 - 5 13590.7650000 -0.0004830 - 6 4905.7500000 -0.0016450 - 7 1912.7458000 -0.0045450 - 8 792.6043400 -0.0129050 - 9 344.8064800 -0.0272110 - 10 155.8998900 -0.0584350 - 11 72.2309080 -0.0559870 - 12 32.7250650 -0.0097930 - 13 15.6676220 0.3524110 - 14 7.50348280 0.4550880 - 15 3.31222330 -0.4462180 - 16 1.55847120 -2.1706560 - 17 0.683913700 2.9960310 - 18 0.146756700 -1.5690770 - 19 0.070583400 -0.1978130 +1 646342.420 -0.000004 +2 147089.730 -0.000019 +3 41661.5220 -0.000082 +4 13590.7650 -0.000281 +5 4905.75000 -0.000981 +6 1912.74580 -0.002626 +7 792.604340 -0.007743 +8 344.806480 -0.015494 +9 155.899890 -0.035419 +10 72.2309080 -0.029221 +11 32.7250650 -0.013399 +12 15.6676220 0.211988 +13 7.50348280 0.169143 +14 3.31222330 0.074202 +15 1.55847120 -1.177627 +16 .683913700 0.472714 +17 .146756700 1.996919 +18 .070583400 -1.427930 S 1 - 1 0.031448900 1.0000000 +1 .031448900 1.0 P 14 - 1 7721.4886000 0.0001770 - 2 1829.1258000 0.0015510 - 3 593.6279500 0.0086400 - 4 226.2053600 0.0354860 - 5 95.2614540 0.1108190 - 6 42.8592030 0.2515690 - 7 20.0497130 0.3816780 - 8 9.62088520 0.3098840 - 9 4.54137050 0.0878060 - 10 2.11350010 0.0037230 - 11 0.947200800 0.0015140 - 12 0.391242800 -0.0002850 - 13 0.156480000 0.0002120 - 14 0.062592000 -0.0000950 +1 7721.48860 0.000177 +2 1829.12580 0.001551 +3 593.627950 0.008640 +4 226.205360 0.035486 +5 95.2614540 0.110819 +6 42.8592030 0.251569 +7 20.0497130 0.381678 +8 9.62088520 0.309884 +9 4.54137050 0.087806 +10 2.11350010 0.003723 +11 .947200800 0.001514 +12 .391242800 -0.000285 +13 .156480000 0.000212 +14 .062592000 -0.000095 P 14 - 1 7721.4886000 0.0000640 - 2 1829.1258000 0.0005600 - 3 593.6279500 0.0031430 - 4 226.2053600 0.0130610 - 5 95.2614540 0.0421130 - 6 42.8592030 0.0994930 - 7 20.0497130 0.1613260 - 8 9.62088520 0.1146190 - 9 4.54137050 -0.1812660 - 10 2.11350010 -0.4753580 - 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1 7721.4886000 0.0000440 - 2 1829.1258000 0.0003780 - 3 593.6279500 0.0021520 - 4 226.2053600 0.0088440 - 5 95.2614540 0.0290190 - 6 42.8592030 0.0677810 - 7 20.0497130 0.1157620 - 8 9.62088520 0.0882350 - 9 4.54137050 -0.1946800 - 10 2.11350010 -0.6473280 - 11 0.947200800 0.1440590 - 12 0.391242800 1.2223770 - 13 0.156480000 -0.4454910 - 14 0.062592000 -0.5577910 +1 7721.48860 0.000044 +2 1829.12580 0.000378 +3 593.627950 0.002152 +4 226.205360 0.008844 +5 95.2614540 0.029019 +6 42.8592030 0.067781 +7 20.0497130 0.115762 +8 9.62088520 0.088235 +9 4.54137050 -0.194680 +10 2.11350010 -0.647328 +11 .947200800 0.144059 +12 .391242800 1.222377 +13 .156480000 -0.445491 +14 .062592000 -0.557791 P 14 - 1 7721.4886000 -0.0000560 - 2 1829.1258000 -0.0005120 - 3 593.6279500 -0.0027830 - 4 226.2053600 -0.0120200 - 5 95.2614540 -0.0373100 - 6 42.8592030 -0.0933430 - 7 20.0497130 -0.1463780 - 8 9.62088520 -0.2023010 - 9 4.54137050 0.6033780 - 10 2.11350010 0.9274970 - 11 0.947200800 -2.1152770 - 12 0.391242800 0.9641220 - 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3 24.7731370 -0.0807470 - 4 10.4361400 -0.2934760 - 5 4.67965330 -0.5012910 - 6 2.12562250 0.7040080 - 7 0.945242100 0.5589080 - 8 0.402685300 -1.1456490 - 9 0.156651000 0.3097490 - 10 0.062660000 0.4619530 +1 217.368830 -0.001979 +2 64.9997550 -0.017507 +3 24.7731370 -0.080747 +4 10.4361400 -0.293476 +5 4.67965330 -0.501291 +6 2.12562250 0.704008 +7 .945242100 0.558908 +8 .402685300 -1.145649 +9 .156651000 0.309749 +10 .062660000 0.461953 F 6 - 1 16.9972000 0.0132730 - 2 6.79890000 0.0794550 - 3 2.71960000 0.2906030 - 4 1.08780000 0.4660450 - 5 0.435100000 0.3551630 - 6 0.174100000 0.1259100 +1 16.9972000 0.013273 +2 6.79890000 0.079455 +3 2.71960000 0.290603 +4 1.08780000 0.466045 +5 .435100000 0.355163 +6 .174100000 0.125910 F 6 - 1 16.9972000 0.0276820 - 2 6.79890000 0.1891930 - 3 2.71960000 0.5224970 - 4 1.08780000 0.1505990 - 5 0.435100000 -0.5269540 - 6 0.174100000 -0.3735000 +1 16.9972000 0.027682 +2 6.79890000 0.189193 +3 2.71960000 0.522497 +4 1.08780000 0.150599 +5 .435100000 -0.526954 +6 .174100000 -0.373500 F 6 - 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2 2167.1706000 0.0015270 - 3 703.3856600 0.0085220 - 4 268.1342300 0.0351420 - 5 113.0078100 0.1102710 - 6 50.9133950 0.2517370 - 7 23.8774020 0.3825020 - 8 11.4892370 0.3088820 - 9 5.4368839 0.0871670 - 10 2.5338366 0.0039480 - 11 1.1353088 0.0015980 - 12 0.46789110 -0.0002260 - 13 0.18720000 0.0002170 - 14 0.07490000 -0.0000900 +1 9148.7958 0.000174 +2 2167.1706 0.001527 +3 703.38566 0.008522 +4 268.13423 0.035142 +5 113.00781 0.110271 +6 50.913395 0.251737 +7 23.877402 0.382502 +8 11.489237 0.308882 +9 5.4368839 0.087167 +10 2.5338366 0.003948 +11 1.1353088 0.001598 +12 .46789110 -0.000226 +13 .18720000 0.000217 +14 .07490000 -0.000090 P 14 - 1 9148.7958000 -0.0000620 - 2 2167.1706000 -0.0005460 - 3 703.3856600 -0.0030730 - 4 268.1342300 -0.0128270 - 5 113.0078100 -0.0416140 - 6 50.9133950 -0.0991340 - 7 23.8774020 -0.1613400 - 8 11.4892370 -0.1107930 - 9 5.4368839 0.1894650 - 10 2.5338366 0.4753500 - 11 1.1353088 0.4014970 - 12 0.46789110 0.1055720 - 13 0.18720000 -0.0003780 - 14 0.07490000 0.0027960 +1 9148.7958 -0.000062 +2 2167.1706 -0.000546 +3 703.38566 -0.003073 +4 268.13423 -0.012827 +5 113.00781 -0.041614 +6 50.913395 -0.099134 +7 23.877402 -0.161340 +8 11.489237 -0.110793 +9 5.4368839 0.189465 +10 2.5338366 0.475350 +11 1.1353088 0.401497 +12 .46789110 0.105572 +13 .18720000 -0.000378 +14 .07490000 0.002796 P 14 - 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11 1.23440823 -0.3991090 - 12 0.508187190 -0.1002900 - 13 0.203000000 0.0011030 - 14 0.081300000 -0.0026600 -P 14 - 1 9902.6879200 0.0000240 - 2 2345.7229300 0.0002100 - 3 761.3583510 0.0011770 - 4 290.2818910 0.0049530 - 5 122.3838260 0.0160530 - 6 55.1704826 0.0387700 - 7 25.9021481 0.0634230 - 8 12.4778479 0.0449160 - 9 5.91041721 -0.0984250 - 10 2.75576220 -0.2470330 - 11 1.23440823 -0.1556460 - 12 0.508187190 0.2849680 - 13 0.203000000 0.6330650 - 14 0.081300000 0.2402010 -P 14 - 1 9902.6879200 0.0000470 - 2 2345.7229300 0.0004160 - 3 761.3583510 0.0023370 - 4 290.2818910 0.0098360 - 5 122.3838260 0.0319320 - 6 55.1704826 0.0770590 - 7 25.9021481 0.1280650 - 8 12.4778479 0.1084640 - 9 5.91041721 -0.2791400 - 10 2.75576220 -0.6912680 - 11 1.23440823 0.3889580 - 12 0.508187190 1.0457010 - 13 0.203000000 -0.5001010 - 14 0.081300000 -0.4963880 -P 14 - 1 9902.6879200 -0.0000560 - 2 2345.7229300 -0.0005430 - 3 761.3583510 -0.0028010 - 4 290.2818910 -0.0128500 - 5 122.3838260 -0.0382120 - 6 55.1704826 -0.1022340 - 7 25.9021481 -0.1492890 - 8 12.4778479 -0.2454860 - 9 5.91041721 0.8473510 - 10 2.75576220 0.5601520 - 11 1.23440823 -2.0014380 - 12 0.508187190 1.1966730 - 13 0.203000000 0.5220680 - 14 0.081300000 -0.9269990 -P 1 - 1 0.032500000 1.0000000 -D 10 - 1 281.0982000 -0.0009900 - 2 84.1938280 -0.0085230 - 3 32.1739780 -0.0390390 - 4 13.6320680 -0.1183100 - 5 6.13197020 -0.2395380 - 6 2.78015440 -0.3231120 - 7 1.22660420 -0.3149140 - 8 0.514703500 -0.2355150 - 9 0.195953500 -0.1036160 - 10 0.078000000 -0.0096940 -D 10 - 1 281.0982000 0.0012450 - 2 84.1938280 0.0107400 - 3 32.1739780 0.0497900 - 4 13.6320680 0.1556990 - 5 6.13197020 0.3129480 - 6 2.78015440 0.2775900 - 7 1.22660420 -0.1042850 - 8 0.514703500 -0.4769210 - 9 0.195953500 -0.3714020 - 10 0.078000000 -0.0532110 -D 10 - 1 281.0982000 -0.0015310 - 2 84.1938280 -0.0134820 - 3 32.1739780 -0.0623130 - 4 13.6320680 -0.2095320 - 5 6.13197020 -0.3979870 - 6 2.78015440 0.0303520 - 7 1.22660420 0.7222440 - 8 0.514703500 0.0722930 - 9 0.195953500 -0.6559730 - 10 0.078000000 -0.1565770 -D 10 - 1 281.0982000 0.0020900 - 2 84.1938280 0.0205180 - 3 32.1739780 0.0879360 - 4 13.6320680 0.3632530 - 5 6.13197020 0.4545780 - 6 2.78015440 -1.0092230 - 7 1.22660420 -0.0896930 - 8 0.514703500 1.0362280 - 9 0.195953500 -0.5834490 - 10 0.078000000 -0.2678620 -F 6 - 1 24.7050000 -0.0140560 - 2 9.88210000 -0.0871630 - 3 3.95280000 -0.3251660 - 4 1.58110000 -0.4788290 - 5 0.632500000 -0.3161410 - 6 0.253000000 -0.1022740 -F 6 - 1 24.7050000 -0.0256720 - 2 9.88210000 -0.2065530 - 3 3.95280000 -0.5463360 - 4 1.58110000 -0.0499940 - 5 0.632500000 0.5462180 - 6 0.253000000 0.3308230 -F 6 - 1 24.7050000 -0.0333060 - 2 9.88210000 -0.4274890 - 3 3.95280000 -0.4102330 - 4 1.58110000 0.8725360 - 5 0.632500000 -0.0710200 - 6 0.253000000 -0.6568550 -G 4 - 1 11.8585000 -0.0083950 - 2 4.7434000 -0.0872560 - 3 1.8974000 -0.1617680 - 4 0.7589000 -0.1032330 -G 4 - 1 11.8585000 -0.0588450 - 2 4.7434000 -0.1898350 - 3 1.8974000 0.0005770 - 4 0.7589000 0.2036260 - - diff --git a/data/basis/apr-cc-pv_q+d_z b/data/basis/apr-cc-pv_q+d_z index 3c6b47e2..e6186be8 100644 --- a/data/basis/apr-cc-pv_q+d_z +++ b/data/basis/apr-cc-pv_q+d_z @@ -1,1227 +1,1240 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: apr-cc-pV(Q+d)Z +! Description: apr-cc-pV(Q+d)Z basis of Papajak/Truhlar +! Role: orbital +! Version: 0 (Data from the Original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN S 3 - 1 82.6400000 0.0020060 - 2 12.4100000 0.0153430 - 3 2.8240000 0.0755790 +1 82.6400000 0.0020060 +2 12.4100000 0.0153430 +3 2.8240000 0.0755790 S 1 - 1 0.7977000 1.0000000 +1 0.7977000 1.0000000 S 1 - 1 0.2581000 1.0000000 +1 0.2581000 1.0000000 S 1 - 1 0.0898900 1.0000000 +1 0.0898900 1.0000000 P 1 - 1 2.2920000 1.0000000 +1 2.2920000 1.0000000 P 1 - 1 0.8380000 1.0000000 +1 0.8380000 1.0000000 P 1 - 1 0.2920000 1.0000000 +1 0.2920000 1.0000000 D 1 - 1 2.0620000 1.0000000 +1 2.0620000 1.0000000 D 1 - 1 0.6620000 1.0000000 +1 0.6620000 1.0000000 F 1 - 1 1.3970000 1.0000000 +1 1.3970000 1.0000000 HELIUM S 4 - 1 528.5000000 0.0009400 - 2 79.3100000 0.0072140 - 3 18.0500000 0.0359750 - 4 5.0850000 0.1277820 +1 528.5000000 0.0009400 +2 79.3100000 0.0072140 +3 18.0500000 0.0359750 +4 5.0850000 0.1277820 S 1 - 1 1.6090000 1.0000000 +1 1.6090000 1.0000000 S 1 - 1 0.5363000 1.0000000 +1 0.5363000 1.0000000 S 1 - 1 0.1833000 1.0000000 +1 0.1833000 1.0000000 P 1 - 1 5.9940000 1.0000000 +1 5.9940000 1.0000000 P 1 - 1 1.7450000 1.0000000 +1 1.7450000 1.0000000 P 1 - 1 0.5600000 1.0000000 +1 0.5600000 1.0000000 D 1 - 1 4.2990000 1.0000000 +1 4.2990000 1.0000000 D 1 - 1 1.2230000 1.0000000 +1 1.2230000 1.0000000 F 1 - 1 2.6800000 1.0000000 +1 2.6800000 1.0000000 LITHIUM S 9 - 1 6601.0000000 0.0001170 - 2 989.7000000 0.0009110 - 3 225.7000000 0.0047280 - 4 64.2900000 0.0191970 - 5 21.1800000 0.0630470 - 6 7.7240000 0.1632080 - 7 3.0030000 0.3148270 - 8 1.2120000 0.3939360 - 9 0.4930000 0.1969180 +1 6601.0000000 0.0001170 +2 989.7000000 0.0009110 +3 225.7000000 0.0047280 +4 64.2900000 0.0191970 +5 21.1800000 0.0630470 +6 7.7240000 0.1632080 +7 3.0030000 0.3148270 +8 1.2120000 0.3939360 +9 0.4930000 0.1969180 S 9 - 1 6601.0000000 -0.0000180 - 2 989.7000000 -0.0001420 - 3 225.7000000 -0.0007410 - 4 64.2900000 -0.0030200 - 5 21.1800000 -0.0101230 - 6 7.7240000 -0.0270940 - 7 3.0030000 -0.0573590 - 8 1.2120000 -0.0938950 - 9 0.4930000 -0.1210910 +1 6601.0000000 -0.0000180 +2 989.7000000 -0.0001420 +3 225.7000000 -0.0007410 +4 64.2900000 -0.0030200 +5 21.1800000 -0.0101230 +6 7.7240000 -0.0270940 +7 3.0030000 -0.0573590 +8 1.2120000 -0.0938950 +9 0.4930000 -0.1210910 S 1 - 1 0.0951500 1.0000000 +1 0.0951500 1.0000000 S 1 - 1 0.0479100 1.0000000 +1 0.0479100 1.0000000 S 1 - 1 0.0222000 1.0000000 +1 0.0222000 1.0000000 S 1 - 1 0.0063600 1.0000000 +1 0.0063600 1.0000000 P 3 - 1 6.2500000 0.0033880 - 2 1.3700000 0.0193160 - 3 0.3672000 0.0791040 +1 6.2500000 0.0033880 +2 1.3700000 0.0193160 +3 0.3672000 0.0791040 P 1 - 1 0.1192000 1.0000000 +1 0.1192000 1.0000000 P 1 - 1 0.0447400 1.0000000 +1 0.0447400 1.0000000 P 1 - 1 0.0179500 1.0000000 +1 0.0179500 1.0000000 P 1 - 1 0.0075600 1.0000000 +1 0.0075600 1.0000000 D 1 - 1 0.3440000 1.0000000 +1 0.3440000 1.0000000 D 1 - 1 0.1530000 1.0000000 +1 0.1530000 1.0000000 D 1 - 1 0.0680000 1.0000000 +1 0.0680000 1.0000000 F 1 - 1 0.2460000 1.0000000 +1 0.2460000 1.0000000 F 1 - 1 0.1292000 1.0000000 +1 0.1292000 1.0000000 G 1 - 1 0.2380000 1.0000000 +1 0.2380000 1.0000000 BERYLLIUM S 9 - 1 14630.0000000 0.0000920 - 2 2191.0000000 0.0007130 - 3 498.2000000 0.0037350 - 4 140.9000000 0.0154680 - 5 45.8600000 0.0528740 - 6 16.4700000 0.1456940 - 7 6.3190000 0.3026810 - 8 2.5350000 0.4049360 - 9 1.0350000 0.2223870 +1 14630.0000000 0.0000920 +2 2191.0000000 0.0007130 +3 498.2000000 0.0037350 +4 140.9000000 0.0154680 +5 45.8600000 0.0528740 +6 16.4700000 0.1456940 +7 6.3190000 0.3026810 +8 2.5350000 0.4049360 +9 1.0350000 0.2223870 S 9 - 1 14630.0000000 -0.0000170 - 2 2191.0000000 -0.0001300 - 3 498.2000000 -0.0006790 - 4 140.9000000 -0.0028570 - 5 45.8600000 -0.0098130 - 6 16.4700000 -0.0286090 - 7 6.3190000 -0.0637600 - 8 2.5350000 -0.1172310 - 9 1.0350000 -0.1212020 +1 14630.0000000 -0.0000170 +2 2191.0000000 -0.0001300 +3 498.2000000 -0.0006790 +4 140.9000000 -0.0028570 +5 45.8600000 -0.0098130 +6 16.4700000 -0.0286090 +7 6.3190000 -0.0637600 +8 2.5350000 -0.1172310 +9 1.0350000 -0.1212020 S 1 - 1 0.2528000 1.0000000 +1 0.2528000 1.0000000 S 1 - 1 0.1052000 1.0000000 +1 0.1052000 1.0000000 S 1 - 1 0.0426100 1.0000000 +1 0.0426100 1.0000000 S 1 - 1 0.0143900 1.0000000 +1 0.0143900 1.0000000 P 3 - 1 14.0300000 0.0040990 - 2 3.1680000 0.0256260 - 3 0.9024000 0.1037680 +1 14.0300000 0.0040990 +2 3.1680000 0.0256260 +3 0.9024000 0.1037680 P 1 - 1 0.3036000 1.0000000 +1 0.3036000 1.0000000 P 1 - 1 0.1130000 1.0000000 +1 0.1130000 1.0000000 P 1 - 1 0.0428600 1.0000000 +1 0.0428600 1.0000000 P 1 - 1 0.0065000 1.0000000 +1 0.0065000 1.0000000 D 1 - 1 1.0720000 1.0000000 +1 1.0720000 1.0000000 D 1 - 1 0.4410000 1.0000000 +1 0.4410000 1.0000000 D 1 - 1 0.1811000 1.0000000 +1 0.1811000 1.0000000 F 1 - 1 0.4810000 1.0000000 +1 0.4810000 1.0000000 F 1 - 1 0.2550000 1.0000000 +1 0.2550000 1.0000000 G 1 - 1 0.4150000 1.0000000 +1 0.4150000 1.0000000 BORON S 9 - 1 23870.0000000 0.0000880 - 2 3575.0000000 0.0006870 - 3 812.8000000 0.0036000 - 4 229.7000000 0.0149490 - 5 74.6900000 0.0514350 - 6 26.8100000 0.1433020 - 7 10.3200000 0.3009350 - 8 4.1780000 0.4035260 - 9 1.7270000 0.2253400 +1 23870.0000000 0.0000880 +2 3575.0000000 0.0006870 +3 812.8000000 0.0036000 +4 229.7000000 0.0149490 +5 74.6900000 0.0514350 +6 26.8100000 0.1433020 +7 10.3200000 0.3009350 +8 4.1780000 0.4035260 +9 1.7270000 0.2253400 S 9 - 1 23870.0000000 -0.0000180 - 2 3575.0000000 -0.0001390 - 3 812.8000000 -0.0007250 - 4 229.7000000 -0.0030630 - 5 74.6900000 -0.0105810 - 6 26.8100000 -0.0313650 - 7 10.3200000 -0.0710120 - 8 4.1780000 -0.1321030 - 9 1.7270000 -0.1230720 +1 23870.0000000 -0.0000180 +2 3575.0000000 -0.0001390 +3 812.8000000 -0.0007250 +4 229.7000000 -0.0030630 +5 74.6900000 -0.0105810 +6 26.8100000 -0.0313650 +7 10.3200000 -0.0710120 +8 4.1780000 -0.1321030 +9 1.7270000 -0.1230720 S 1 - 1 0.4704000 1.0000000 +1 0.4704000 1.0000000 S 1 - 1 0.1896000 1.0000000 +1 0.1896000 1.0000000 S 1 - 1 0.0739400 1.0000000 +1 0.0739400 1.0000000 S 1 - 1 0.0272100 1.0000000 +1 0.0272100 1.0000000 P 3 - 1 22.2600000 0.0050950 - 2 5.0580000 0.0332060 - 3 1.4870000 0.1323140 +1 22.2600000 0.0050950 +2 5.0580000 0.0332060 +3 1.4870000 0.1323140 P 1 - 1 0.5071000 1.0000000 +1 0.5071000 1.0000000 P 1 - 1 0.1812000 1.0000000 +1 0.1812000 1.0000000 P 1 - 1 0.0646300 1.0000000 +1 0.0646300 1.0000000 P 1 - 1 0.0187800 1.0000000 +1 0.0187800 1.0000000 D 1 - 1 1.1100000 1.0000000 +1 1.1100000 1.0000000 D 1 - 1 0.4020000 1.0000000 +1 0.4020000 1.0000000 D 1 - 1 0.1450000 1.0000000 +1 0.1450000 1.0000000 F 1 - 1 0.8820000 1.0000000 +1 0.8820000 1.0000000 F 1 - 1 0.3110000 1.0000000 +1 0.3110000 1.0000000 G 1 - 1 0.6730000 1.0000000 +1 0.6730000 1.0000000 CARBON S 9 - 1 33980.0000000 0.0000910 - 2 5089.0000000 0.0007040 - 3 1157.0000000 0.0036930 - 4 326.6000000 0.0153600 - 5 106.1000000 0.0529290 - 6 38.1100000 0.1470430 - 7 14.7500000 0.3056310 - 8 6.0350000 0.3993450 - 9 2.5300000 0.2170510 +1 33980.0000000 0.0000910 +2 5089.0000000 0.0007040 +3 1157.0000000 0.0036930 +4 326.6000000 0.0153600 +5 106.1000000 0.0529290 +6 38.1100000 0.1470430 +7 14.7500000 0.3056310 +8 6.0350000 0.3993450 +9 2.5300000 0.2170510 S 9 - 1 33980.0000000 -0.0000190 - 2 5089.0000000 -0.0001510 - 3 1157.0000000 -0.0007850 - 4 326.6000000 -0.0033240 - 5 106.1000000 -0.0115120 - 6 38.1100000 -0.0341600 - 7 14.7500000 -0.0771730 - 8 6.0350000 -0.1414930 - 9 2.5300000 -0.1180190 +1 33980.0000000 -0.0000190 +2 5089.0000000 -0.0001510 +3 1157.0000000 -0.0007850 +4 326.6000000 -0.0033240 +5 106.1000000 -0.0115120 +6 38.1100000 -0.0341600 +7 14.7500000 -0.0771730 +8 6.0350000 -0.1414930 +9 2.5300000 -0.1180190 S 1 - 1 0.7355000 1.0000000 +1 0.7355000 1.0000000 S 1 - 1 0.2905000 1.0000000 +1 0.2905000 1.0000000 S 1 - 1 0.1111000 1.0000000 +1 0.1111000 1.0000000 S 1 - 1 0.0414500 1.0000000 +1 0.0414500 1.0000000 P 3 - 1 34.5100000 0.0053780 - 2 7.9150000 0.0361320 - 3 2.3680000 0.1424930 +1 34.5100000 0.0053780 +2 7.9150000 0.0361320 +3 2.3680000 0.1424930 P 1 - 1 0.8132000 1.0000000 +1 0.8132000 1.0000000 P 1 - 1 0.2890000 1.0000000 +1 0.2890000 1.0000000 P 1 - 1 0.1007000 1.0000000 +1 0.1007000 1.0000000 P 1 - 1 0.0321800 1.0000000 +1 0.0321800 1.0000000 D 1 - 1 1.8480000 1.0000000 +1 1.8480000 1.0000000 D 1 - 1 0.6490000 1.0000000 +1 0.6490000 1.0000000 D 1 - 1 0.2280000 1.0000000 +1 0.2280000 1.0000000 F 1 - 1 1.4190000 1.0000000 +1 1.4190000 1.0000000 F 1 - 1 0.4850000 1.0000000 +1 0.4850000 1.0000000 G 1 - 1 1.0110000 1.0000000 +1 1.0110000 1.0000000 NITROGEN S 9 - 1 45840.0000000 0.0000920 - 2 6868.0000000 0.0007170 - 3 1563.0000000 0.0037490 - 4 442.4000000 0.0155320 - 5 144.3000000 0.0531460 - 6 52.1800000 0.1467870 - 7 20.3400000 0.3046630 - 8 8.3810000 0.3976840 - 9 3.5290000 0.2176410 +1 45840.0000000 0.0000920 +2 6868.0000000 0.0007170 +3 1563.0000000 0.0037490 +4 442.4000000 0.0155320 +5 144.3000000 0.0531460 +6 52.1800000 0.1467870 +7 20.3400000 0.3046630 +8 8.3810000 0.3976840 +9 3.5290000 0.2176410 S 9 - 1 45840.0000000 -0.0000200 - 2 6868.0000000 -0.0001590 - 3 1563.0000000 -0.0008240 - 4 442.4000000 -0.0034780 - 5 144.3000000 -0.0119660 - 6 52.1800000 -0.0353880 - 7 20.3400000 -0.0800770 - 8 8.3810000 -0.1467220 - 9 3.5290000 -0.1163600 +1 45840.0000000 -0.0000200 +2 6868.0000000 -0.0001590 +3 1563.0000000 -0.0008240 +4 442.4000000 -0.0034780 +5 144.3000000 -0.0119660 +6 52.1800000 -0.0353880 +7 20.3400000 -0.0800770 +8 8.3810000 -0.1467220 +9 3.5290000 -0.1163600 S 1 - 1 1.0540000 1.0000000 +1 1.0540000 1.0000000 S 1 - 1 0.4118000 1.0000000 +1 0.4118000 1.0000000 S 1 - 1 0.1552000 1.0000000 +1 0.1552000 1.0000000 S 1 - 1 0.0546400 1.0000000 +1 0.0546400 1.0000000 P 3 - 1 49.3300000 0.0055330 - 2 11.3700000 0.0379620 - 3 3.4350000 0.1490280 +1 49.3300000 0.0055330 +2 11.3700000 0.0379620 +3 3.4350000 0.1490280 P 1 - 1 1.1820000 1.0000000 +1 1.1820000 1.0000000 P 1 - 1 0.4173000 1.0000000 +1 0.4173000 1.0000000 P 1 - 1 0.1428000 1.0000000 +1 0.1428000 1.0000000 P 1 - 1 0.0440200 1.0000000 +1 0.0440200 1.0000000 D 1 - 1 2.8370000 1.0000000 +1 2.8370000 1.0000000 D 1 - 1 0.9680000 1.0000000 +1 0.9680000 1.0000000 D 1 - 1 0.3350000 1.0000000 +1 0.3350000 1.0000000 F 1 - 1 2.0270000 1.0000000 +1 2.0270000 1.0000000 F 1 - 1 0.6850000 1.0000000 +1 0.6850000 1.0000000 G 1 - 1 1.4270000 1.0000000 +1 1.4270000 1.0000000 OXYGEN S 9 - 1 61420.0000000 0.0000900 - 2 9199.0000000 0.0006980 - 3 2091.0000000 0.0036640 - 4 590.9000000 0.0152180 - 5 192.3000000 0.0524230 - 6 69.3200000 0.1459210 - 7 26.9700000 0.3052580 - 8 11.1000000 0.3985080 - 9 4.6820000 0.2169800 +1 61420.0000000 0.0000900 +2 9199.0000000 0.0006980 +3 2091.0000000 0.0036640 +4 590.9000000 0.0152180 +5 192.3000000 0.0524230 +6 69.3200000 0.1459210 +7 26.9700000 0.3052580 +8 11.1000000 0.3985080 +9 4.6820000 0.2169800 S 9 - 1 61420.0000000 -0.0000200 - 2 9199.0000000 -0.0001590 - 3 2091.0000000 -0.0008290 - 4 590.9000000 -0.0035080 - 5 192.3000000 -0.0121560 - 6 69.3200000 -0.0362610 - 7 26.9700000 -0.0829920 - 8 11.1000000 -0.1520900 - 9 4.6820000 -0.1153310 +1 61420.0000000 -0.0000200 +2 9199.0000000 -0.0001590 +3 2091.0000000 -0.0008290 +4 590.9000000 -0.0035080 +5 192.3000000 -0.0121560 +6 69.3200000 -0.0362610 +7 26.9700000 -0.0829920 +8 11.1000000 -0.1520900 +9 4.6820000 -0.1153310 S 1 - 1 1.4280000 1.0000000 +1 1.4280000 1.0000000 S 1 - 1 0.5547000 1.0000000 +1 0.5547000 1.0000000 S 1 - 1 0.2067000 1.0000000 +1 0.2067000 1.0000000 S 1 - 1 0.0695900 1.0000000 +1 0.0695900 1.0000000 P 3 - 1 63.4200000 0.0060440 - 2 14.6600000 0.0417990 - 3 4.4590000 0.1611430 +1 63.4200000 0.0060440 +2 14.6600000 0.0417990 +3 4.4590000 0.1611430 P 1 - 1 1.5310000 1.0000000 +1 1.5310000 1.0000000 P 1 - 1 0.5302000 1.0000000 +1 0.5302000 1.0000000 P 1 - 1 0.1750000 1.0000000 +1 0.1750000 1.0000000 P 1 - 1 0.0534800 1.0000000 +1 0.0534800 1.0000000 D 1 - 1 3.7750000 1.0000000 +1 3.7750000 1.0000000 D 1 - 1 1.3000000 1.0000000 +1 1.3000000 1.0000000 D 1 - 1 0.4440000 1.0000000 +1 0.4440000 1.0000000 F 1 - 1 2.6660000 1.0000000 +1 2.6660000 1.0000000 F 1 - 1 0.8590000 1.0000000 +1 0.8590000 1.0000000 G 1 - 1 1.8460000 1.0000000 +1 1.8460000 1.0000000 FLUORINE S 9 - 1 74530.0000000 0.0000950 - 2 11170.0000000 0.0007380 - 3 2543.0000000 0.0038580 - 4 721.0000000 0.0159260 - 5 235.9000000 0.0542890 - 6 85.6000000 0.1495130 - 7 33.5500000 0.3082520 - 8 13.9300000 0.3948530 - 9 5.9150000 0.2110310 +1 74530.0000000 0.0000950 +2 11170.0000000 0.0007380 +3 2543.0000000 0.0038580 +4 721.0000000 0.0159260 +5 235.9000000 0.0542890 +6 85.6000000 0.1495130 +7 33.5500000 0.3082520 +8 13.9300000 0.3948530 +9 5.9150000 0.2110310 S 9 - 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1 5.0140000 1.0000000 +1 5.0140000 1.0000000 D 1 - 1 1.7250000 1.0000000 +1 1.7250000 1.0000000 D 1 - 1 0.5860000 1.0000000 +1 0.5860000 1.0000000 F 1 - 1 3.5620000 1.0000000 +1 3.5620000 1.0000000 F 1 - 1 1.1480000 1.0000000 +1 1.1480000 1.0000000 G 1 - 1 2.3760000 1.0000000 +1 2.3760000 1.0000000 NEON S 9 - 1 99920.0000000 0.0000860 - 2 14960.0000000 0.0006690 - 3 3399.0000000 0.0035180 - 4 958.9000000 0.0146670 - 5 311.2000000 0.0509620 - 6 111.7000000 0.1437440 - 7 43.3200000 0.3045620 - 8 17.8000000 0.4001050 - 9 7.5030000 0.2186440 +1 99920.0000000 0.0000860 +2 14960.0000000 0.0006690 +3 3399.0000000 0.0035180 +4 958.9000000 0.0146670 +5 311.2000000 0.0509620 +6 111.7000000 0.1437440 +7 43.3200000 0.3045620 +8 17.8000000 0.4001050 +9 7.5030000 0.2186440 S 9 - 1 99920.0000000 -0.0000200 - 2 14960.0000000 -0.0001580 - 3 3399.0000000 -0.0008240 - 4 958.9000000 -0.0035000 - 5 311.2000000 -0.0122330 - 6 111.7000000 -0.0370170 - 7 43.3200000 -0.0861130 - 8 17.8000000 -0.1583810 - 9 7.5030000 -0.1142880 +1 99920.0000000 -0.0000200 +2 14960.0000000 -0.0001580 +3 3399.0000000 -0.0008240 +4 958.9000000 -0.0035000 +5 311.2000000 -0.0122330 +6 111.7000000 -0.0370170 +7 43.3200000 -0.0861130 +8 17.8000000 -0.1583810 +9 7.5030000 -0.1142880 S 1 - 1 2.3370000 1.0000000 +1 2.3370000 1.0000000 S 1 - 1 0.9001000 1.0000000 +1 0.9001000 1.0000000 S 1 - 1 0.3301000 1.0000000 +1 0.3301000 1.0000000 S 1 - 1 0.1054000 1.0000000 +1 0.1054000 1.0000000 P 3 - 1 99.6800000 0.0065660 - 2 23.1500000 0.0459790 - 3 7.1080000 0.1734190 +1 99.6800000 0.0065660 +2 23.1500000 0.0459790 +3 7.1080000 0.1734190 P 1 - 1 2.4410000 1.0000000 +1 2.4410000 1.0000000 P 1 - 1 0.8339000 1.0000000 +1 0.8339000 1.0000000 P 1 - 1 0.2662000 1.0000000 +1 0.2662000 1.0000000 P 1 - 1 0.0817800 1.0000000 +1 0.0817800 1.0000000 D 1 - 1 6.4710000 1.0000000 +1 6.4710000 1.0000000 D 1 - 1 2.2130000 1.0000000 +1 2.2130000 1.0000000 D 1 - 1 0.7470000 1.0000000 +1 0.7470000 1.0000000 F 1 - 1 4.6570000 1.0000000 +1 4.6570000 1.0000000 F 1 - 1 1.5240000 1.0000000 +1 1.5240000 1.0000000 G 1 - 1 2.9830000 1.0000000 +1 2.9830000 1.0000000 SODIUM S 16 - 1 1224000.0000000 0.478894E-05 - 2 183200.0000000 0.372395E-04 - 3 41700.0000000 0.195831E-03 - 4 11810.0000000 0.826698E-03 - 5 3853.0000000 0.300251E-02 - 6 1391.0000000 0.970310E-02 - 7 542.5000000 0.282337E-01 - 8 224.9000000 0.732058E-01 - 9 97.9300000 0.162897E+00 - 10 44.3100000 0.288708E+00 - 11 20.6500000 0.346829E+00 - 12 9.7290000 0.206865E+00 - 13 4.2280000 0.328009E-01 - 14 1.9690000 -0.647736E-03 - 15 0.8890000 0.145878E-02 - 16 0.3964000 -0.178346E-03 +1 1224000.0000000 0.478894E-05 +2 183200.0000000 0.372395E-04 +3 41700.0000000 0.195831E-03 +4 11810.0000000 0.826698E-03 +5 3853.0000000 0.300251E-02 +6 1391.0000000 0.970310E-02 +7 542.5000000 0.282337E-01 +8 224.9000000 0.732058E-01 +9 97.9300000 0.162897E+00 +10 44.3100000 0.288708E+00 +11 20.6500000 0.346829E+00 +12 9.7290000 0.206865E+00 +13 4.2280000 0.328009E-01 +14 1.9690000 -0.647736E-03 +15 0.8890000 0.145878E-02 +16 0.3964000 -0.178346E-03 S 16 - 1 1224000.0000000 -0.116958E-05 - 2 183200.0000000 -0.909110E-05 - 3 41700.0000000 -0.478499E-04 - 4 11810.0000000 -0.201962E-03 - 5 3853.0000000 -0.735837E-03 - 6 1391.0000000 -0.238746E-02 - 7 542.5000000 -0.704969E-02 - 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10 44.3100000 0.136480E-01 - 11 20.6500000 0.222814E-01 - 12 9.7290000 0.196011E-01 - 13 4.2280000 -0.167708E-01 - 14 1.9690000 -0.773734E-01 - 15 0.8890000 -0.113501E+00 - 16 0.3964000 -0.139130E+00 +1 1224000.0000000 0.175871E-06 +2 183200.0000000 0.136594E-05 +3 41700.0000000 0.719795E-05 +4 11810.0000000 0.303349E-04 +5 3853.0000000 0.110752E-03 +6 1391.0000000 0.358596E-03 +7 542.5000000 0.106272E-02 +8 224.9000000 0.282687E-02 +9 97.9300000 0.676742E-02 +10 44.3100000 0.136480E-01 +11 20.6500000 0.222814E-01 +12 9.7290000 0.196011E-01 +13 4.2280000 -0.167708E-01 +14 1.9690000 -0.773734E-01 +15 0.8890000 -0.113501E+00 +16 0.3964000 -0.139130E+00 S 1 - 1 0.0699300 1.0000000 +1 0.0699300 1.0000000 S 1 - 1 0.0328900 1.0000000 +1 0.0328900 1.0000000 S 1 - 1 0.0161200 1.0000000 +1 0.0161200 1.0000000 S 1 - 1 0.0050300 1.0000000 +1 0.0050300 1.0000000 P 9 - 1 413.4000000 0.908196E-03 - 2 97.9800000 0.741773E-02 - 3 31.3700000 0.357464E-01 - 4 11.6200000 0.118520E+00 - 5 4.6710000 0.261403E+00 - 6 1.9180000 0.378395E+00 - 7 0.7775000 0.334632E+00 - 8 0.3013000 0.126844E+00 - 9 0.2275000 -0.147117E-01 +1 413.4000000 0.908196E-03 +2 97.9800000 0.741773E-02 +3 31.3700000 0.357464E-01 +4 11.6200000 0.118520E+00 +5 4.6710000 0.261403E+00 +6 1.9180000 0.378395E+00 +7 0.7775000 0.334632E+00 +8 0.3013000 0.126844E+00 +9 0.2275000 -0.147117E-01 P 9 - 1 413.4000000 -0.901741E-04 - 2 97.9800000 -0.739342E-03 - 3 31.3700000 -0.357309E-02 - 4 11.6200000 -0.120142E-01 - 5 4.6710000 -0.267178E-01 - 6 1.9180000 -0.392753E-01 - 7 0.7775000 -0.376083E-01 - 8 0.3013000 -0.433228E-01 - 9 0.2275000 0.518003E-01 +1 413.4000000 -0.901741E-04 +2 97.9800000 -0.739342E-03 +3 31.3700000 -0.357309E-02 +4 11.6200000 -0.120142E-01 +5 4.6710000 -0.267178E-01 +6 1.9180000 -0.392753E-01 +7 0.7775000 -0.376083E-01 +8 0.3013000 -0.433228E-01 +9 0.2275000 0.518003E-01 P 1 - 1 0.0752700 1.0000000 +1 0.0752700 1.0000000 P 1 - 1 0.0312600 1.0000000 +1 0.0312600 1.0000000 P 1 - 1 0.0134200 1.0000000 +1 0.0134200 1.0000000 P 1 - 1 0.0077200 1.0000000 +1 0.0077200 1.0000000 D 1 - 1 0.1538000 1.0000000 +1 0.1538000 1.0000000 D 1 - 1 0.0865000 1.0000000 +1 0.0865000 1.0000000 D 1 - 1 0.0487000 1.0000000 +1 0.0487000 1.0000000 F 1 - 1 0.1912000 1.0000000 +1 0.1912000 1.0000000 F 1 - 1 0.1036000 1.0000000 +1 0.1036000 1.0000000 G 1 - 1 0.1722000 1.0000000 +1 0.1722000 1.0000000 MAGNESIUM S 13 - 1 327600.0000000 0.309608E-04 - 2 49050.0000000 0.240954E-03 - 3 11150.0000000 0.126660E-02 - 4 3152.0000000 0.533359E-02 - 5 1025.0000000 0.190770E-01 - 6 368.8000000 0.588058E-01 - 7 143.2000000 0.151454E+00 - 8 58.9600000 0.300716E+00 - 9 25.4000000 0.381149E+00 - 10 11.1500000 0.213584E+00 - 11 4.0040000 0.231210E-01 - 12 1.7010000 -0.230757E-02 - 13 0.7060000 0.128900E-02 +1 327600.0000000 0.309608E-04 +2 49050.0000000 0.240954E-03 +3 11150.0000000 0.126660E-02 +4 3152.0000000 0.533359E-02 +5 1025.0000000 0.190770E-01 +6 368.8000000 0.588058E-01 +7 143.2000000 0.151454E+00 +8 58.9600000 0.300716E+00 +9 25.4000000 0.381149E+00 +10 11.1500000 0.213584E+00 +11 4.0040000 0.231210E-01 +12 1.7010000 -0.230757E-02 +13 0.7060000 0.128900E-02 S 13 - 1 327600.0000000 -0.783173E-05 - 2 49050.0000000 -0.607935E-04 - 3 11150.0000000 -0.321197E-03 - 4 3152.0000000 -0.134955E-02 - 5 1025.0000000 -0.490570E-02 - 6 368.8000000 -0.153561E-01 - 7 143.2000000 -0.423409E-01 - 8 58.9600000 -0.940603E-01 - 9 25.4000000 -0.163425E+00 - 10 11.1500000 -0.124754E+00 - 11 4.0040000 0.235623E+00 - 12 1.7010000 0.577563E+00 - 13 0.7060000 0.335232E+00 +1 327600.0000000 -0.783173E-05 +2 49050.0000000 -0.607935E-04 +3 11150.0000000 -0.321197E-03 +4 3152.0000000 -0.134955E-02 +5 1025.0000000 -0.490570E-02 +6 368.8000000 -0.153561E-01 +7 143.2000000 -0.423409E-01 +8 58.9600000 -0.940603E-01 +9 25.4000000 -0.163425E+00 +10 11.1500000 -0.124754E+00 +11 4.0040000 0.235623E+00 +12 1.7010000 0.577563E+00 +13 0.7060000 0.335232E+00 S 13 - 1 327600.0000000 0.150908E-05 - 2 49050.0000000 0.117134E-04 - 3 11150.0000000 0.618980E-04 - 4 3152.0000000 0.260088E-03 - 5 1025.0000000 0.946218E-03 - 6 368.8000000 0.296595E-02 - 7 143.2000000 0.821245E-02 - 8 58.9600000 0.183977E-01 - 9 25.4000000 0.326657E-01 - 10 11.1500000 0.257315E-01 - 11 4.0040000 -0.535351E-01 - 12 1.7010000 -0.156895E+00 - 13 0.7060000 -0.206659E+00 +1 327600.0000000 0.150908E-05 +2 49050.0000000 0.117134E-04 +3 11150.0000000 0.618980E-04 +4 3152.0000000 0.260088E-03 +5 1025.0000000 0.946218E-03 +6 368.8000000 0.296595E-02 +7 143.2000000 0.821245E-02 +8 58.9600000 0.183977E-01 +9 25.4000000 0.326657E-01 +10 11.1500000 0.257315E-01 +11 4.0040000 -0.535351E-01 +12 1.7010000 -0.156895E+00 +13 0.7060000 -0.206659E+00 S 1 - 1 0.1410000 1.0000000 +1 0.1410000 1.0000000 S 1 - 1 0.0680800 1.0000000 +1 0.0680800 1.0000000 S 1 - 1 0.0306300 1.0000000 +1 0.0306300 1.0000000 S 1 - 1 0.0123900 1.0000000 +1 0.0123900 1.0000000 P 9 - 1 539.6000000 0.833969E-03 - 2 127.9000000 0.689215E-02 - 3 41.0200000 0.337874E-01 - 4 15.2500000 0.114401E+00 - 5 6.1660000 0.259514E+00 - 6 2.5610000 0.385095E+00 - 7 1.0600000 0.335373E+00 - 8 0.4176000 0.110641E+00 - 9 0.2690000 -0.121315E-01 +1 539.6000000 0.833969E-03 +2 127.9000000 0.689215E-02 +3 41.0200000 0.337874E-01 +4 15.2500000 0.114401E+00 +5 6.1660000 0.259514E+00 +6 2.5610000 0.385095E+00 +7 1.0600000 0.335373E+00 +8 0.4176000 0.110641E+00 +9 0.2690000 -0.121315E-01 P 9 - 1 539.6000000 -0.132076E-03 - 2 127.9000000 -0.109538E-02 - 3 41.0200000 -0.539495E-02 - 4 15.2500000 -0.185572E-01 - 5 6.1660000 -0.427375E-01 - 6 2.5610000 -0.647684E-01 - 7 1.0600000 -0.627818E-01 - 8 0.4176000 -0.244912E-01 - 9 0.2690000 0.104761E+00 +1 539.6000000 -0.132076E-03 +2 127.9000000 -0.109538E-02 +3 41.0200000 -0.539495E-02 +4 15.2500000 -0.185572E-01 +5 6.1660000 -0.427375E-01 +6 2.5610000 -0.647684E-01 +7 1.0600000 -0.627818E-01 +8 0.4176000 -0.244912E-01 +9 0.2690000 0.104761E+00 P 1 - 1 0.1223000 1.0000000 +1 0.1223000 1.0000000 P 1 - 1 0.0547600 1.0000000 +1 0.0547600 1.0000000 P 1 - 1 0.0238800 1.0000000 +1 0.0238800 1.0000000 P 1 - 1 0.0070600 1.0000000 +1 0.0070600 1.0000000 D 1 - 1 0.1060000 1.0000000 +1 0.3570000 1.0000000 D 1 - 1 0.1944000 1.0000000 +1 0.1944000 1.0000000 D 1 - 1 0.3570000 1.0000000 +1 0.1060000 1.0000000 F 1 - 1 0.1810000 1.0000000 +1 0.3590000 1.0000000 F 1 - 1 0.3590000 1.0000000 +1 0.1810000 1.0000000 G 1 - 1 0.3070000 1.0000000 +1 0.3070000 1.0000000 ALUMINUM S 13 - 1 419600.0000000 0.278219E-04 - 2 62830.0000000 0.216330E-03 - 3 14290.0000000 0.113754E-02 - 4 4038.0000000 0.479635E-02 - 5 1312.0000000 0.172389E-01 - 6 470.5000000 0.538066E-01 - 7 181.8000000 0.141326E+00 - 8 74.4600000 0.289268E+00 - 9 31.9000000 0.384825E+00 - 10 13.9600000 0.232852E+00 - 11 5.1800000 0.293330E-01 - 12 2.2650000 -0.300574E-02 - 13 0.9664000 0.166673E-02 +1 419600.0000000 0.278219E-04 +2 62830.0000000 0.216330E-03 +3 14290.0000000 0.113754E-02 +4 4038.0000000 0.479635E-02 +5 1312.0000000 0.172389E-01 +6 470.5000000 0.538066E-01 +7 181.8000000 0.141326E+00 +8 74.4600000 0.289268E+00 +9 31.9000000 0.384825E+00 +10 13.9600000 0.232852E+00 +11 5.1800000 0.293330E-01 +12 2.2650000 -0.300574E-02 +13 0.9664000 0.166673E-02 S 13 - 1 419600.0000000 -0.723754E-05 - 2 62830.0000000 -0.561733E-04 - 3 14290.0000000 -0.296528E-03 - 4 4038.0000000 -0.124913E-02 - 5 1312.0000000 -0.455101E-02 - 6 470.5000000 -0.144393E-01 - 7 181.8000000 -0.403464E-01 - 8 74.4600000 -0.922618E-01 - 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1 0.69951739 1.0000000 - - diff --git a/data/basis/aug-cc-pcv5z b/data/basis/aug-cc-pcv5z index e7690eda..d43a0c25 100644 --- a/data/basis/aug-cc-pcv5z +++ b/data/basis/aug-cc-pcv5z @@ -1,709 +1,1774 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: aug-cc-pCV5Z +! Description: 5ZP Quintuple Zeta + Polarization + Tight Core + Diffuse +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: aug-cc-pCVDZ +! Description: DZP Double Zeta + Polarization + Tight Core + Diffuse +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: aug-cc-pCVQZ +! Description: QZP Quadruple Zeta + Polarization + Tight Core + Diffuse +! Role: orbital +! 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1 0.0699300 1.0000000 +1 24.2820000 1.0000000 S 1 - 1 0.0328900 1.0000000 +1 4.8740000 1.0000000 S 1 - 1 0.0161200 1.0000000 +1 0.9780000 1.0000000 S 1 - 1 24.2820000 1.0000000 +1 0.0699300 1.0000000 S 1 - 1 4.8740000 1.0000000 +1 0.0328900 1.0000000 S 1 - 1 0.9780000 1.0000000 +1 0.0161200 1.0000000 S 1 - 1 0.0050300 1.0000000 -P 9 - 1 413.4000000 0.908196E-03 - 2 97.9800000 0.741773E-02 - 3 31.3700000 0.357464E-01 - 4 11.6200000 0.118520E+00 - 5 4.6710000 0.261403E+00 - 6 1.9180000 0.378395E+00 - 7 0.7775000 0.334632E+00 - 8 0.3013000 0.126844E+00 - 9 0.2275000 -0.147117E-01 -P 9 - 1 413.4000000 -0.901741E-04 - 2 97.9800000 -0.739342E-03 - 3 31.3700000 -0.357309E-02 - 4 11.6200000 -0.120142E-01 - 5 4.6710000 -0.267178E-01 - 6 1.9180000 -0.392753E-01 - 7 0.7775000 -0.376083E-01 - 8 0.3013000 -0.433228E-01 - 9 0.2275000 0.518003E-01 +1 0.0050300 1.0000000 +P 12 +1 413.4000000 0.908196E-03 +2 97.9800000 0.741773E-02 +3 31.3700000 0.357464E-01 +4 11.6200000 0.118520E+00 +5 4.6710000 0.261403E+00 +6 1.9180000 0.378395E+00 +7 0.7775000 0.334632E+00 +8 0.3013000 0.126844E+00 +9 0.2275000 -0.147117E-01 +10 0.0752700 0.568650E-02 +11 0.0312600 -0.170974E-02 +12 0.0134200 0.547142E-03 +P 12 +1 413.4000000 -0.901741E-04 +2 97.9800000 -0.739342E-03 +3 31.3700000 -0.357309E-02 +4 11.6200000 -0.120142E-01 +5 4.6710000 -0.267178E-01 +6 1.9180000 -0.392753E-01 +7 0.7775000 -0.376083E-01 +8 0.3013000 -0.433228E-01 +9 0.2275000 0.518003E-01 +10 0.0752700 0.260194E+00 +11 0.0312600 0.549681E+00 +12 0.0134200 0.281872E+00 P 1 - 1 0.0752700 1.0000000 +1 4.4660000 1.0000000 P 1 - 1 0.0312600 1.0000000 +1 1.6890000 1.0000000 P 1 - 1 0.0134200 1.0000000 +1 0.6380000 1.0000000 P 1 - 1 4.4660000 1.0000000 +1 0.0752700 1.0000000 P 1 - 1 1.6890000 1.0000000 +1 0.0312600 1.0000000 P 1 - 1 0.6380000 1.0000000 +1 0.0134200 1.0000000 P 1 - 1 0.0077200 1.0000000 +1 0.0077200 1.0000000 D 1 - 1 0.1538000 1.0000000 +1 8.6060000 1.0000000 D 1 - 1 0.0865000 1.0000000 +1 3.1370000 1.0000000 D 1 - 1 0.0487000 1.0000000 +1 1.1440000 1.0000000 D 1 - 1 8.6060000 1.0000000 +1 0.1538000 1.0000000 D 1 - 1 3.1370000 1.0000000 +1 0.0865000 1.0000000 D 1 - 1 1.1440000 1.0000000 +1 0.0487000 1.0000000 D 1 - 1 0.0210000 1.0000000 +1 0.0210000 1.0000000 F 1 - 1 0.1912000 1.0000000 +1 6.2580000 1.0000000 F 1 - 1 0.1036000 1.0000000 +1 2.1730000 1.0000000 F 1 - 1 6.2580000 1.0000000 +1 0.1912000 1.0000000 F 1 - 1 2.1730000 1.0000000 +1 0.1036000 1.0000000 F 1 - 1 0.0453000 1.0000000 +1 0.0453000 1.0000000 G 1 - 1 0.1722000 1.0000000 +1 4.0970000 1.0000000 G 1 - 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1 17.2430000 1.0000000 +1 1.0070000 1.0000000 G 1 - 1 0.4590000 1.0000000 - - +1 0.4590000 1.0000000 +$END \ No newline at end of file diff --git a/data/basis/aug-cc-pcvtz b/data/basis/aug-cc-pcvtz index bab856a3..75745825 100644 --- a/data/basis/aug-cc-pcvtz +++ b/data/basis/aug-cc-pcvtz @@ -1,1228 +1,1369 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: aug-cc-pCVTZ +! Description: TZP Triple Zeta + Polarization + Tight Core + Diffuse +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: aug-cc-pV5Z +! Description: aug-cc-pV5Z +! Role: orbital +! 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1.4049900 1.0000000 +1 1.4049900 1.0000000 COBALT -S 27 - 1 1.61030E+08 8.662183E-08 - 2 2.87558E+07 5.771763E-07 - 3 6.42324E+06 3.338777E-06 - 4 1.72120E+06 1.525639E-05 - 5 533994.0000000 5.896429E-05 - 6 186194.0000000 0.0001992702 - 7 71201.7000000 0.0006077789 - 8 29276.2000000 0.001710961 - 9 12742.3000000 0.004517474 - 10 5800.5100000 0.01127782 - 11 2736.9600000 0.02661227 - 12 1329.9900000 0.05860637 - 13 662.6110000 0.1169482 - 14 337.4150000 0.1999746 - 15 175.2340000 0.2643784 - 16 92.6434000 0.2249341 - 17 49.7576000 0.0990624 - 18 27.0728000 0.05071482 - 19 14.8610000 0.08902685 - 20 8.1812100 0.07586152 - 21 4.4794100 0.02214222 - 22 2.4119100 0.001717531 - 23 1.2584400 -5.409407E-06 - 24 0.6312340 -6.718433E-05 - 25 0.2152970 -7.1786E-07 - 26 0.1185100 6.03256E-06 - 27 0.0572090 6.126313E-06 -S 27 - 1 1.61030E+08 -4.556183E-08 - 2 2.87558E+07 -3.035847E-07 - 3 6.42324E+06 -1.756166E-06 - 4 1.72120E+06 -8.024821E-06 - 5 533994.0000000 -3.101768E-05 - 6 186194.0000000 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7b1ae494..c8d07db7 100644 --- a/data/basis/aug-cc-pv6z +++ b/data/basis/aug-cc-pv6z @@ -1,1519 +1,1782 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: aug-cc-pV6Z +! Description: aug-cc-pV6Z +! Role: orbital +! Version: 1 (Data from ccRepo/Grant Hill) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN -S 5 - 1 1776.7755600 0.0000440 - 2 254.0177120 0.0003720 - 3 54.6980390 0.0020940 - 4 15.0183440 0.0088630 - 5 4.91507800 0.0305400 +S 10 +1 1.776776E+03 4.400000E-05 +2 2.540177E+02 3.720000E-04 +3 5.469804E+01 2.094000E-03 +4 1.501834E+01 8.863000E-03 +5 4.915078E+00 3.054000E-02 +6 1.794924E+00 9.034200E-02 +7 7.107160E-01 2.132390E-01 +8 3.048020E-01 3.523500E-01 +9 1.380460E-01 3.396570E-01 +10 6.215700E-02 1.073300E-01 S 1 - 1 1.79492400 1.0000000 +1 1.794924E+00 1.000000E+00 S 1 - 1 0.71071600 1.0000000 +1 7.107160E-01 1.000000E+00 S 1 - 1 0.30480200 1.0000000 +1 3.048020E-01 1.000000E+00 S 1 - 1 0.13804600 1.0000000 +1 1.380460E-01 1.000000E+00 S 1 - 1 0.06215700 1.0000000 +1 6.215700E-02 1.000000E+00 S 1 - 1 0.0189000 1.0000000 +1 0.0189 1.0000 P 1 - 1 8.6490000 1.0000000 +1 8.649000E+00 1.000000E+00 P 1 - 1 3.4300000 1.0000000 +1 3.430000E+00 1.000000E+00 P 1 - 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: aug-cc-pVDZ +! Description: aug-cc-pVDZ +! Role: orbital +! Version: 1 (Data from ccRepo/Grant Hill) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 +S 4 +1 1.301000E+01 1.968500E-02 +2 1.962000E+00 1.379770E-01 +3 4.446000E-01 4.781480E-01 +4 1.220000E-01 5.012400E-01 S 1 - 1 0.1220000 1.0000000 +1 1.220000E-01 1.000000E+00 S 1 - 1 0.0297400 1.0000000 +1 0.0297400 1.0000000 P 1 - 1 0.7270000 1.0000000 +1 7.270000E-01 1.0000000 P 1 - 1 0.1410000 1.0000000 +1 0.1410000 1.0000000 HELIUM -S 3 - 1 38.3600000 0.0238090 - 2 5.7700000 0.1548910 - 3 1.2400000 0.4699870 +S 4 +1 3.836000E+01 2.380900E-02 +2 5.770000E+00 1.548910E-01 +3 1.240000E+00 4.699870E-01 +4 2.976000E-01 5.130270E-01 S 1 - 1 0.2976000 1.0000000 +1 2.976000E-01 1.000000E+00 S 1 - 1 0.0725500 1.0000000 +1 0.0725500 1.0000000 P 1 - 1 1.2750000 1.0000000 +1 1.275000E+00 1.0000000 P 1 - 1 0.2473000 1.0000000 +1 0.2473000 1.0000000 LITHIUM -S 8 - 1 1469.0000000 0.0007660 - 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13 1.566762E+01 1.801906E-01 - 14 7.503483E+00 1.529634E-01 - 15 3.312223E+00 5.505413E-02 - 16 1.558471E+00 -9.551364E-01 - 17 6.839140E-01 2.586813E-01 - 18 1.467570E-01 1.834049E+00 - 19 7.058300E-02 -9.333240E-01 +S 20 +1 4.316265E+06 8.048803E-06 +2 6.463424E+05 6.258306E-05 +3 1.470897E+05 3.290239E-04 +4 4.166152E+04 1.387355E-03 +5 1.359077E+04 5.023256E-03 +6 4.905750E+03 1.610140E-02 +7 1.912746E+03 4.590034E-02 +8 7.926043E+02 1.136154E-01 +9 3.448065E+02 2.283869E-01 +10 1.558999E+02 3.221159E-01 +11 7.223091E+01 2.383661E-01 +12 3.272506E+01 7.404667E-02 +13 1.566762E+01 9.214197E-02 +14 7.503483E+00 9.339790E-02 +15 3.312223E+00 1.573965E-02 +16 1.558471E+00 -4.186682E-04 +17 6.839140E-01 5.376318E-05 +18 1.467570E-01 -3.816654E-05 +19 7.058300E-02 4.319603E-05 +20 3.144900E-02 -3.401019E-06 +S 20 +1 4.316265E+06 -4.155954E-06 +2 6.463424E+05 -3.231401E-05 +3 1.470897E+05 -1.699525E-04 +4 4.166152E+04 -7.171369E-04 +5 1.359077E+04 -2.603625E-03 +6 4.905750E+03 -8.399109E-03 +7 1.912746E+03 -2.434109E-02 +8 7.926043E+02 -6.251948E-02 +9 3.448065E+02 -1.365929E-01 +10 1.558999E+02 -2.312707E-01 +11 7.223091E+01 -2.383734E-01 +12 3.272506E+01 3.123837E-02 +13 1.566762E+01 5.086818E-01 +14 7.503483E+00 4.987695E-01 +15 3.312223E+00 9.033552E-02 +16 1.558471E+00 -6.005337E-03 +17 6.839140E-01 2.312454E-04 +18 1.467570E-01 -5.643680E-04 +19 7.058300E-02 4.992260E-04 +20 3.144900E-02 -1.015293E-04 +S 20 +1 4.316265E+06 9.532178E-07 +2 6.463424E+05 7.414605E-06 +3 1.470897E+05 3.898393E-05 +4 4.166152E+04 1.647152E-04 +5 1.359077E+04 5.985980E-04 +6 4.905750E+03 1.942390E-03 +7 1.912746E+03 5.687237E-03 +8 7.926043E+02 1.501329E-02 +9 3.448065E+02 3.452455E-02 +10 1.558999E+02 6.495820E-02 +11 7.223091E+01 7.716194E-02 +12 3.272506E+01 -1.873411E-02 +13 1.566762E+01 -3.009185E-01 +14 7.503483E+00 -4.554661E-01 +15 3.312223E+00 1.286463E-01 +16 1.558471E+00 7.183316E-01 +17 6.839140E-01 4.051743E-01 +18 1.467570E-01 2.168227E-02 +19 7.058300E-02 -8.343566E-03 +20 3.144900E-02 3.658979E-03 +S 20 +1 4.316265E+06 -2.063008E-07 +2 6.463424E+05 -1.604169E-06 +3 1.470897E+05 -8.438437E-06 +4 4.166152E+04 -3.563151E-05 +5 1.359077E+04 -1.295998E-04 +6 4.905750E+03 -4.201534E-04 +7 1.912746E+03 -1.231954E-03 +8 7.926043E+02 -3.248922E-03 +9 3.448065E+02 -7.493717E-03 +10 1.558999E+02 -1.410102E-02 +11 7.223091E+01 -1.691600E-02 +12 3.272506E+01 4.218996E-03 +13 1.566762E+01 6.833810E-02 +14 7.503483E+00 1.098201E-01 +15 3.312223E+00 -4.009005E-02 +16 1.558471E+00 -2.174739E-01 +17 6.839140E-01 -2.465135E-01 +18 1.467570E-01 2.731435E-01 +19 7.058300E-02 5.748321E-01 +20 3.144900E-02 3.012713E-01 +S 20 +1 4.316265E+06 -4.009367E-07 +2 6.463424E+05 -3.189255E-06 +3 1.470897E+05 -1.623079E-05 +4 4.166152E+04 -7.157920E-05 +5 1.359077E+04 -2.463958E-04 +6 4.905750E+03 -8.544907E-04 +7 1.912746E+03 -2.307593E-03 +8 7.926043E+02 -6.728292E-03 +9 3.448065E+02 -1.366165E-02 +10 1.558999E+02 -3.062240E-02 +11 7.223091E+01 -2.631137E-02 +12 3.272506E+01 -9.760183E-03 +13 1.566762E+01 1.801906E-01 +14 7.503483E+00 1.529634E-01 +15 3.312223E+00 5.505413E-02 +16 1.558471E+00 -9.551364E-01 +17 6.839140E-01 2.586813E-01 +18 1.467570E-01 1.834049E+00 +19 7.058300E-02 -9.333240E-01 +20 3.144900E-02 -6.981605E-01 S 1 - 1 3.144900E-02 1.0000000 +1 3.144900E-02 1.000000E+00 S 1 - 1 1.401000E-02 1.0000000 -P 15 - 1 1.774569E+04 4.100000E-05 - 2 4.200721E+03 3.690000E-04 - 3 1.364429E+03 2.129000E-03 - 4 5.220806E+02 9.369000E-03 - 5 2.214595E+02 3.309700E-02 - 6 1.009096E+02 9.443100E-02 - 7 4.840115E+01 2.080770E-01 - 8 2.398536E+01 3.323330E-01 - 9 1.218250E+01 3.329870E-01 - 10 6.242298E+00 1.568430E-01 - 11 3.110944E+00 2.154900E-02 - 12 1.509958E+00 -2.095000E-03 - 13 7.108450E-01 -1.739000E-03 - 14 2.731900E-01 -3.000000E-04 - 15 1.042330E-01 2.900000E-05 -P 15 - 1 1.774569E+04 -1.500000E-05 - 2 4.200721E+03 -1.300000E-04 - 3 1.364429E+03 -7.510000E-04 - 4 5.220806E+02 -3.329000E-03 - 5 2.214595E+02 -1.191200E-02 - 6 1.009096E+02 -3.493300E-02 - 7 4.840115E+01 -7.998900E-02 - 8 2.398536E+01 -1.346360E-01 - 9 1.218250E+01 -1.385980E-01 - 10 6.242298E+00 3.027800E-02 - 11 3.110944E+00 3.332160E-01 - 12 1.509958E+00 4.561530E-01 - 13 7.108450E-01 2.850510E-01 - 14 2.731900E-01 4.614400E-02 - 15 1.042330E-01 -3.249000E-03 -P 15 - 1 1.774569E+04 3.000000E-06 - 2 4.200721E+03 2.900000E-05 - 3 1.364429E+03 1.650000E-04 - 4 5.220806E+02 7.340000E-04 - 5 2.214595E+02 2.626000E-03 - 6 1.009096E+02 7.725000E-03 - 7 4.840115E+01 1.773300E-02 - 8 2.398536E+01 3.005500E-02 - 9 1.218250E+01 3.109400E-02 - 10 6.242298E+00 -1.004800E-02 - 11 3.110944E+00 -8.830600E-02 - 12 1.509958E+00 -1.298240E-01 - 13 7.108450E-01 -7.693700E-02 - 14 2.731900E-01 2.126610E-01 - 15 1.042330E-01 5.730610E-01 -P 15 - 1 1.774569E+04 5.000000E-06 - 2 4.200721E+03 4.200000E-05 - 3 1.364429E+03 2.410000E-04 - 4 5.220806E+02 1.085000E-03 - 5 2.214595E+02 3.831000E-03 - 6 1.009096E+02 1.142300E-02 - 7 4.840115E+01 2.579200E-02 - 8 2.398536E+01 4.481800E-02 - 9 1.218250E+01 4.459800E-02 - 10 6.242298E+00 -1.117700E-02 - 11 3.110944E+00 -1.381340E-01 - 12 1.509958E+00 -1.882850E-01 - 13 7.108450E-01 -1.073990E-01 - 14 2.731900E-01 4.448630E-01 - 15 1.042330E-01 6.402390E-01 +1 1.401000E-02 1.000000E+00 +P 16 +1 1.774569E+04 4.100000E-05 +2 4.200721E+03 3.690000E-04 +3 1.364429E+03 2.129000E-03 +4 5.220806E+02 9.369000E-03 +5 2.214595E+02 3.309700E-02 +6 1.009096E+02 9.443100E-02 +7 4.840115E+01 2.080770E-01 +8 2.398536E+01 3.323330E-01 +9 1.218250E+01 3.329870E-01 +10 6.242298E+00 1.568430E-01 +11 3.110944E+00 2.154900E-02 +12 1.509958E+00 -2.095000E-03 +13 7.108450E-01 -1.739000E-03 +14 2.731900E-01 -3.000000E-04 +15 1.042330E-01 2.900000E-05 +16 3.829100E-02 -1.100000E-05 +P 16 +1 1.774569E+04 -1.500000E-05 +2 4.200721E+03 -1.300000E-04 +3 1.364429E+03 -7.510000E-04 +4 5.220806E+02 -3.329000E-03 +5 2.214595E+02 -1.191200E-02 +6 1.009096E+02 -3.493300E-02 +7 4.840115E+01 -7.998900E-02 +8 2.398536E+01 -1.346360E-01 +9 1.218250E+01 -1.385980E-01 +10 6.242298E+00 3.027800E-02 +11 3.110944E+00 3.332160E-01 +12 1.509958E+00 4.561530E-01 +13 7.108450E-01 2.850510E-01 +14 2.731900E-01 4.614400E-02 +15 1.042330E-01 -3.249000E-03 +16 3.829100E-02 1.357000E-03 +P 16 +1 1.774569E+04 3.000000E-06 +2 4.200721E+03 2.900000E-05 +3 1.364429E+03 1.650000E-04 +4 5.220806E+02 7.340000E-04 +5 2.214595E+02 2.626000E-03 +6 1.009096E+02 7.725000E-03 +7 4.840115E+01 1.773300E-02 +8 2.398536E+01 3.005500E-02 +9 1.218250E+01 3.109400E-02 +10 6.242298E+00 -1.004800E-02 +11 3.110944E+00 -8.830600E-02 +12 1.509958E+00 -1.298240E-01 +13 7.108450E-01 -7.693700E-02 +14 2.731900E-01 2.126610E-01 +15 1.042330E-01 5.730610E-01 +16 3.829100E-02 3.696510E-01 +P 16 +1 1.774569E+04 5.000000E-06 +2 4.200721E+03 4.200000E-05 +3 1.364429E+03 2.410000E-04 +4 5.220806E+02 1.085000E-03 +5 2.214595E+02 3.831000E-03 +6 1.009096E+02 1.142300E-02 +7 4.840115E+01 2.579200E-02 +8 2.398536E+01 4.481800E-02 +9 1.218250E+01 4.459800E-02 +10 6.242298E+00 -1.117700E-02 +11 3.110944E+00 -1.381340E-01 +12 1.509958E+00 -1.882850E-01 +13 7.108450E-01 -1.073990E-01 +14 2.731900E-01 4.448630E-01 +15 1.042330E-01 6.402390E-01 +16 3.829100E-02 6.445700E-02 P 1 - 1 3.829100E-02 1.0000000 +1 3.829100E-02 1.000000E+00 P 1 - 1 1.407000E-02 1.0000000 -D 7 - 1 1.133440E+02 3.530000E-03 - 2 3.364140E+01 2.578400E-02 - 3 1.233100E+01 9.911900E-02 - 4 4.994780E+00 2.390730E-01 - 5 2.072800E+00 3.571990E-01 - 6 8.307530E-01 3.621880E-01 - 7 3.091780E-01 2.364610E-01 -D 7 - 1 1.133440E+02 -3.890000E-03 - 2 3.364140E+01 -2.844200E-02 - 3 1.233100E+01 -1.124290E-01 - 4 4.994780E+00 -2.742570E-01 - 5 2.072800E+00 -3.155460E-01 - 6 8.307530E-01 5.710900E-02 - 7 3.091780E-01 5.636040E-01 +1 1.407000E-02 1.000000E+00 +D 8 +1 1.133440E+02 3.530000E-03 +2 3.364140E+01 2.578400E-02 +3 1.233100E+01 9.911900E-02 +4 4.994780E+00 2.390730E-01 +5 2.072800E+00 3.571990E-01 +6 8.307530E-01 3.621880E-01 +7 3.091780E-01 2.364610E-01 +8 1.001300E-01 6.011800E-02 +D 8 +1 1.133440E+02 -3.890000E-03 +2 3.364140E+01 -2.844200E-02 +3 1.233100E+01 -1.124290E-01 +4 4.994780E+00 -2.742570E-01 +5 2.072800E+00 -3.155460E-01 +6 8.307530E-01 5.710900E-02 +7 3.091780E-01 5.636040E-01 +8 1.001300E-01 3.846370E-01 D 1 - 1 1.001300E-01 1.0000000 +1 1.001300E-01 1.000000E+00 D 1 - 1 3.243000E-02 1.0000000 +1 3.243000E-02 1.000000E+00 F 2 - 1 3.224300E+00 4.222490E-01 - 2 7.758000E-01 7.714680E-01 +1 3.224300E+00 4.222490E-01 +2 7.758000E-01 7.714680E-01 F 1 - 1 2.749000E-01 1.0000000 +1 2.749000E-01 1.000000E+00 COBALT -S 19 - 1 4.675675E+06 7.979026E-06 - 2 7.001615E+05 6.204071E-05 - 3 1.593373E+05 3.261735E-04 - 4 4.513046E+04 1.375360E-03 - 5 1.472238E+04 4.979997E-03 - 6 5.314222E+03 1.596434E-02 - 7 2.072018E+03 4.552086E-02 - 8 8.586188E+02 1.127385E-01 - 9 3.735497E+02 2.268262E-01 - 10 1.689229E+02 3.203074E-01 - 11 7.829639E+01 2.374021E-01 - 12 3.552123E+01 7.477686E-02 - 13 1.704144E+01 9.581872E-02 - 14 8.173000E+00 9.649911E-02 - 15 3.610318E+00 1.623362E-02 - 16 1.697047E+00 -4.535497E-04 - 17 7.435320E-01 5.113519E-05 - 18 1.583440E-01 -4.174508E-05 - 19 7.503600E-02 4.027577E-05 -S 19 - 1 4.675675E+06 -4.200240E-06 - 2 7.001615E+05 -3.265831E-05 - 3 1.593373E+05 -1.717644E-04 - 4 4.513046E+04 -7.247853E-04 - 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1 3.626700E-02 1.0000000 +1 3.626700E-02 1.000000E+00 S 1 - 1 1.572000E-02 1.0000000 -P 15 - 1 2.276057E+04 4.000000E-05 - 2 5.387679E+03 3.610000E-04 - 3 1.749945E+03 2.083000E-03 - 4 6.696653E+02 9.197000E-03 - 5 2.841948E+02 3.266000E-02 - 6 1.296077E+02 9.379500E-02 - 7 6.225415E+01 2.082740E-01 - 8 3.092964E+01 3.339930E-01 - 9 1.575827E+01 3.324930E-01 - 10 8.094211E+00 1.547280E-01 - 11 4.046921E+00 2.127100E-02 - 12 1.967869E+00 -1.690000E-03 - 13 9.252950E-01 -1.516000E-03 - 14 3.529920E-01 -2.420000E-04 - 15 1.273070E-01 2.300000E-05 -P 15 - 1 2.276057E+04 -1.500000E-05 - 2 5.387679E+03 -1.310000E-04 - 3 1.749945E+03 -7.550000E-04 - 4 6.696653E+02 -3.359000E-03 - 5 2.841948E+02 -1.208100E-02 - 6 1.296077E+02 -3.570300E-02 - 7 6.225415E+01 -8.250200E-02 - 8 3.092964E+01 -1.398900E-01 - 9 1.575827E+01 -1.407290E-01 - 10 8.094211E+00 3.876600E-02 - 11 4.046921E+00 3.426950E-01 - 12 1.967869E+00 4.523100E-01 - 13 9.252950E-01 2.770540E-01 - 14 3.529920E-01 4.388500E-02 - 15 1.273070E-01 -2.802000E-03 -P 15 - 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1 4.435600E-02 1.0000000 +1 4.435600E-02 1.000000E+00 P 1 - 1 1.545000E-02 1.0000000 -D 7 - 1 1.738970E+02 2.700000E-03 - 2 5.188690E+01 2.090900E-02 - 3 1.934190E+01 8.440800E-02 - 4 7.975720E+00 2.139990E-01 - 5 3.398230E+00 3.359800E-01 - 6 1.409320E+00 3.573010E-01 - 7 5.488580E-01 2.645780E-01 -D 7 - 1 1.738970E+02 -3.363000E-03 - 2 5.188690E+01 -2.607900E-02 - 3 1.934190E+01 -1.082310E-01 - 4 7.975720E+00 -2.822170E-01 - 5 3.398230E+00 -3.471900E-01 - 6 1.409320E+00 2.671100E-02 - 7 5.488580E-01 4.920470E-01 +1 1.545000E-02 1.000000E+00 +D 8 +1 1.738970E+02 2.700000E-03 +2 5.188690E+01 2.090900E-02 +3 1.934190E+01 8.440800E-02 +4 7.975720E+00 2.139990E-01 +5 3.398230E+00 3.359800E-01 +6 1.409320E+00 3.573010E-01 +7 5.488580E-01 2.645780E-01 +8 1.901990E-01 1.039720E-01 +D 8 +1 1.738970E+02 -3.363000E-03 +2 5.188690E+01 -2.607900E-02 +3 1.934190E+01 -1.082310E-01 +4 7.975720E+00 -2.822170E-01 +5 3.398230E+00 -3.471900E-01 +6 1.409320E+00 2.671100E-02 +7 5.488580E-01 4.920470E-01 +8 1.901990E-01 4.384220E-01 D 1 - 1 1.901990E-01 1.0000000 +1 1.901990E-01 1.000000E+00 D 1 - 1 6.591000E-02 1.0000000 +1 6.591000E-02 1.000000E+00 F 2 - 1 5.028600E+00 4.242800E-01 - 2 1.259400E+00 7.630250E-01 +1 5.028600E+00 4.242800E-01 +2 1.259400E+00 7.630250E-01 F 1 - 1 4.617200E-01 1.0000000 +1 4.617200E-01 1.000000E+00 ZINC -S 19 - 1 5.820021E+06 8.549241E-06 - 2 8.715234E+05 6.647410E-05 - 3 1.983350E+05 3.494962E-04 - 4 5.617631E+04 1.473832E-03 - 5 1.832582E+04 5.338330E-03 - 6 6.614955E+03 1.712708E-02 - 7 2.579199E+03 4.894085E-02 - 8 1.068849E+03 1.217934E-01 - 9 4.651045E+02 2.476589E-01 - 10 2.104130E+02 3.582431E-01 - 11 9.761629E+01 2.798174E-01 - 12 4.438020E+01 6.857491E-02 - 13 2.142308E+01 -1.311092E-03 - 14 1.030891E+01 1.914001E-03 - 15 4.553645E+00 -8.759220E-04 - 16 2.132821E+00 3.740096E-04 - 17 9.296970E-01 -1.401399E-04 - 18 1.921470E-01 4.757132E-05 - 19 8.759500E-02 -3.642711E-05 -S 19 - 1 5.820021E+06 -2.640069E-06 - 2 8.715234E+05 -2.052720E-05 - 3 1.983350E+05 -1.079859E-04 - 4 5.617631E+04 -4.558577E-04 - 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1 304.0310000 0.0004960 - 2 22.4085000 -0.0387430 - 3 14.0490000 0.2490070 - 4 7.5895000 -0.5516910 - 5 1.8949400 0.8155580 - 6 0.9523580 0.2868020 -S 1 - 1 0.3170410 1.0000000 -S 1 - 1 0.1224900 1.0000000 -S 1 - 1 0.0404000 1.0000000 -P 5 - 1 12.0093000 0.1631810 - 2 8.0330000 -0.4244130 - 3 2.2239300 0.7031340 - 4 1.0213300 0.4641680 - 5 0.3012660 0.0302600 -P 5 - 1 12.0093000 -0.0583630 - 2 8.0330000 0.1606310 - 3 2.2239300 -0.3589420 - 4 1.0213300 -0.1621230 - 5 0.3012660 0.6248880 -P 1 - 1 0.0999030 1.0000000 -P 1 - 1 0.0313000 1.0000000 -D 5 - 1 21.3084000 0.0061410 - 2 7.0207600 -0.0706690 - 3 2.7689800 0.3190200 - 4 1.3731400 0.5044700 - 5 0.6368040 0.2924810 -D 1 - 1 0.2593000 1.0000000 -D 1 - 1 0.1073000 1.0000000 - -RADON -S 6 - 1 383.5850000 0.0015720 - 2 23.2936000 -0.0761810 - 3 14.6096000 0.4785080 - 4 7.7319900 -1.0439020 - 5 1.9942400 1.0190710 - 6 1.0240700 0.3914520 -S 6 - 1 383.5850000 0.0009020 - 2 23.2936000 -0.0265350 - 3 14.6096000 0.2148510 - 4 7.7319900 -0.5453780 - 5 1.9942400 0.8694020 - 6 1.0240700 0.2728620 -S 1 - 1 0.3454220 1.0000000 -S 1 - 1 0.1350810 1.0000000 -S 1 - 1 0.0449000 1.0000000 -P 5 - 1 12.4992000 0.1629940 - 2 8.3397600 -0.4262290 - 3 2.3359100 0.7107760 - 4 1.0901900 0.4580860 - 5 0.3348980 0.0292130 -P 5 - 1 12.4992000 -0.0609340 - 2 8.3397600 0.1694830 - 3 2.3359100 -0.3880550 - 4 1.0901900 -0.1612760 - 5 0.3348980 0.6446740 -P 1 - 1 0.1125460 1.0000000 -P 1 - 1 0.0348000 1.0000000 -D 5 - 1 24.1705000 0.0058780 - 2 6.9459900 -0.0765200 - 3 3.0380900 0.3071660 - 4 1.5168400 0.5141680 - 5 0.7091570 0.2972850 -D 1 - 1 0.2888000 1.0000000 -D 1 - 1 0.1251000 1.0000000 - - diff --git a/data/basis/aug-cc-pvqz b/data/basis/aug-cc-pvqz index 5539c11d..f09aa892 100644 --- a/data/basis/aug-cc-pvqz +++ b/data/basis/aug-cc-pvqz @@ -1,5689 +1,6208 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: aug-cc-pVQZ +! Description: aug-cc-pVQZ +! Role: orbital +! Version: 1 (Data from ccRepo/Grant Hill) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN -S 3 - 1 82.6400000 0.0020060 - 2 12.4100000 0.0153430 - 3 2.8240000 0.0755790 +S 6 +1 8.264000E+01 2.006000E-03 +2 1.241000E+01 1.534300E-02 +3 2.824000E+00 7.557900E-02 +4 7.977000E-01 2.568750E-01 +5 2.581000E-01 4.973680E-01 +6 8.989000E-02 2.961330E-01 S 1 - 1 0.7977000 1.0000000 +1 7.977000E-01 1.000000E+00 S 1 - 1 0.2581000 1.0000000 +1 2.581000E-01 1.000000E+00 S 1 - 1 0.0898900 1.0000000 +1 8.989000E-02 1.000000E+00 S 1 - 1 0.0236300 1.0000000 +1 0.0236300 1.0000000 P 1 - 1 2.2920000 1.0000000 +1 2.292000E+00 1.000000E+00 P 1 - 1 0.8380000 1.0000000 +1 8.380000E-01 1.000000E+00 P 1 - 1 0.2920000 1.0000000 +1 2.920000E-01 1.000000E+00 P 1 - 1 0.0848000 1.0000000 +1 0.0848000 1.0000000 D 1 - 1 2.0620000 1.0000000 +1 2.062000E+00 1.000000E+00 D 1 - 1 0.6620000 1.0000000 +1 6.620000E-01 1.000000E+00 D 1 - 1 0.1900000 1.0000000 +1 0.1900000 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0.3510000 1.0000000 +1 0.3510000 1.0000000 F 1 - 1 2.6800000 1.0000000 +1 2.680000E+00 1.0000000 F 1 - 1 0.6906000 1.0000000 +1 0.6906000 1.0000000 LITHIUM -S 9 - 1 6601.0000000 0.0001170 - 2 989.7000000 0.0009110 - 3 225.7000000 0.0047280 - 4 64.2900000 0.0191970 - 5 21.1800000 0.0630470 - 6 7.7240000 0.1632080 - 7 3.0030000 0.3148270 - 8 1.2120000 0.3939360 - 9 0.4930000 0.1969180 -S 9 - 1 6601.0000000 -0.0000180 - 2 989.7000000 -0.0001420 - 3 225.7000000 -0.0007410 - 4 64.2900000 -0.0030200 - 5 21.1800000 -0.0101230 - 6 7.7240000 -0.0270940 - 7 3.0030000 -0.0573590 - 8 1.2120000 -0.0938950 - 9 0.4930000 -0.1210910 +S 12 +1 6.601000E+03 1.170000E-04 +2 9.897000E+02 9.110000E-04 +3 2.257000E+02 4.728000E-03 +4 6.429000E+01 1.919700E-02 +5 2.118000E+01 6.304700E-02 +6 7.724000E+00 1.632080E-01 +7 3.003000E+00 3.148270E-01 +8 1.212000E+00 3.939360E-01 +9 4.930000E-01 1.969180E-01 +10 9.515000E-02 9.997000E-03 +11 4.791000E-02 -5.402000E-03 +12 2.220000E-02 1.704000E-03 +S 12 +1 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1.470000E-04 +4 1.128158E+03 5.980000E-04 +5 4.803380E+02 2.527000E-03 +6 2.201368E+02 7.260000E-03 +7 1.065482E+02 2.230000E-02 +8 5.374262E+01 4.359200E-02 +9 2.786318E+01 8.982400E-02 +10 1.474382E+01 8.632800E-02 +11 7.893351E+00 7.970000E-02 +12 4.179497E+00 -2.943090E-01 +13 2.165669E+00 -4.046430E-01 +14 1.097240E+00 -3.242020E-01 +15 5.360850E-01 1.189837E+00 +16 2.023740E-01 2.280980E-01 +17 8.174200E-02 -8.474340E-01 +18 3.266200E-02 -2.274000E-02 +P 18 +1 3.828205E+04 -3.000000E-06 +2 9.061556E+03 -3.300000E-05 +3 2.944450E+03 -1.780000E-04 +4 1.128158E+03 -8.800000E-04 +5 4.803380E+02 -3.075000E-03 +6 2.201368E+02 -1.071400E-02 +7 1.065482E+02 -2.695300E-02 +8 5.374262E+01 -6.627900E-02 +9 2.786318E+01 -1.011440E-01 +10 1.474382E+01 -1.704670E-01 +11 7.893351E+00 -8.377500E-02 +12 4.179497E+00 6.056490E-01 +13 2.165669E+00 9.572390E-01 +14 1.097240E+00 -1.734836E+00 +15 5.360850E-01 -9.786500E-02 +16 2.023740E-01 1.574813E+00 +17 8.174200E-02 -1.081817E+00 +18 3.266200E-02 -6.820800E-02 P 1 - 1 0.0326620 1.0000000 +1 3.266200E-02 1.000000E+00 P 1 - 1 0.0130500 1.0000000 -D 10 - 1 338.5060000 0.0003560 - 2 101.4920000 0.0032290 - 3 39.1867000 0.0164140 - 4 16.9034000 0.0551330 - 5 7.7629600 0.1375020 - 6 3.6988700 0.2425950 - 7 1.7596300 0.3085230 - 8 0.8166510 0.2998140 - 9 0.3638210 0.2150480 - 10 0.1525410 0.0925770 -D 10 - 1 338.5060000 -0.0003910 - 2 101.4920000 -0.0035760 - 3 39.1867000 -0.0181910 - 4 16.9034000 -0.0620900 - 5 7.7629600 -0.1592870 - 6 3.6988700 -0.2697760 - 7 1.7596300 -0.2389970 - 8 0.8166510 0.0619850 - 9 0.3638210 0.4136570 - 10 0.1525410 0.4348780 -D 10 - 1 338.5060000 -0.0005650 - 2 101.4920000 -0.0051850 - 3 39.1867000 -0.0266110 - 4 16.9034000 -0.0930790 - 5 7.7629600 -0.2482970 - 6 3.6988700 -0.3498230 - 7 1.7596300 0.0369220 - 8 0.8166510 0.6494720 - 9 0.3638210 0.2342380 - 10 0.1525410 -0.6097450 -D 10 - 1 338.5060000 -0.0008160 - 2 101.4920000 -0.0071240 - 3 39.1867000 -0.0385600 - 4 16.9034000 -0.1335670 - 5 7.7629600 -0.4152110 - 6 3.6988700 -0.2793690 - 7 1.7596300 0.9276650 - 8 0.8166510 0.1855890 - 9 0.3638210 -1.0796160 - 10 0.1525410 0.4197090 +1 0.0130500 1.0000000 +D 11 +1 3.385060E+02 3.560000E-04 +2 1.014920E+02 3.229000E-03 +3 3.918670E+01 1.641400E-02 +4 1.690340E+01 5.513300E-02 +5 7.762960E+00 1.375020E-01 +6 3.698870E+00 2.425950E-01 +7 1.759630E+00 3.085230E-01 +8 8.166510E-01 2.998140E-01 +9 3.638210E-01 2.150480E-01 +10 1.525410E-01 9.257700E-02 +11 5.799100E-02 1.190800E-02 +D 11 +1 3.385060E+02 -3.910000E-04 +2 1.014920E+02 -3.576000E-03 +3 3.918670E+01 -1.819100E-02 +4 1.690340E+01 -6.209000E-02 +5 7.762960E+00 -1.592870E-01 +6 3.698870E+00 -2.697760E-01 +7 1.759630E+00 -2.389970E-01 +8 8.166510E-01 6.198500E-02 +9 3.638210E-01 4.136570E-01 +10 1.525410E-01 4.348780E-01 +11 5.799100E-02 1.142190E-01 +D 11 +1 3.385060E+02 -5.650000E-04 +2 1.014920E+02 -5.185000E-03 +3 3.918670E+01 -2.661100E-02 +4 1.690340E+01 -9.307900E-02 +5 7.762960E+00 -2.482970E-01 +6 3.698870E+00 -3.498230E-01 +7 1.759630E+00 3.692200E-02 +8 8.166510E-01 6.494720E-01 +9 3.638210E-01 2.342380E-01 +10 1.525410E-01 -6.097450E-01 +11 5.799100E-02 -2.622020E-01 +D 11 +1 3.385060E+02 -8.160000E-04 +2 1.014920E+02 -7.124000E-03 +3 3.918670E+01 -3.856000E-02 +4 1.690340E+01 -1.335670E-01 +5 7.762960E+00 -4.152110E-01 +6 3.698870E+00 -2.793690E-01 +7 1.759630E+00 9.276650E-01 +8 8.166510E-01 1.855890E-01 +9 3.638210E-01 -1.079616E+00 +10 1.525410E-01 4.197090E-01 +11 5.799100E-02 4.038090E-01 D 1 - 1 0.0579910 1.0000000 +1 5.799100E-02 1.000000E+00 D 1 - 1 0.0220500 1.0000000 +1 0.0220500 1.0000000 F 1 - 1 5.1982000 1.0000000 +1 5.198200E+00 1.000000E+00 F 1 - 1 1.5504000 1.0000000 +1 1.550400E+00 1.000000E+00 F 1 - 1 0.4624000 1.0000000 +1 4.624000E-01 1.000000E+00 F 1 - 1 0.1551400 1.0000000 +1 0.1551400 1.0000000 G 1 - 1 3.7944000 1.0000000 +1 3.794400E+00 1.000000E+00 G 1 - 1 1.0668000 1.0000000 +1 1.066800E+00 1.000000E+00 G 1 - 1 0.4073800 1.0000000 +1 0.4073800 1.0000000 H 1 - 1 2.3842000 1.0000000 +1 2.384200E+00 1.0000000 H 1 - 1 0.9587800 1.0000000 +1 0.9587800 1.0000000 COBALT -S 21 - 1 0.1437022E+08 1.961579E-06 - 2 2151540.0000000 1.525308E-05 - 3 489625.7000000 8.024671E-05 - 4 138690.3000000 0.0003389582 - 5 45249.8900000 0.001234551 - 6 16337.6200000 0.004017237 - 7 6373.0730000 0.01189936 - 8 2643.9580000 0.03213721 - 9 1153.6140000 0.0779997 - 10 524.8606000 0.1626825 - 11 247.3069000 0.2671849 - 12 119.9063000 0.2881411 - 13 58.9642900 0.1548301 - 14 27.1361600 0.06451896 - 15 13.6891200 0.1030728 - 16 6.8827710 0.07137991 - 17 3.1446470 0.009131332 - 18 1.5062660 -0.0002919679 - 19 0.6872680 -5.581488E-06 - 20 0.1609720 -1.732351E-05 - 21 0.0730170 2.132347E-05 -S 21 - 1 0.1437022E+08 -1.032046E-06 - 2 2151540.0000000 -8.027614E-06 - 3 489625.7000000 -4.22193E-05 - 4 138690.3000000 -0.0001784817 - 5 45249.8900000 -0.0006501411 - 6 16337.6200000 -0.002121909 - 7 6373.0730000 -0.006311755 - 8 2643.9580000 -0.01727558 - 9 1153.6140000 -0.04299353 - 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489625.7000000 -2.038379E-06 - 4 138690.3000000 -8.630129E-06 - 5 45249.8900000 -3.140519E-05 - 6 16337.6200000 -0.0001028682 - 7 6373.0730000 -0.0003064776 - 8 2643.9580000 -0.0008488581 - 9 1153.6140000 -0.002146732 - 10 524.8606000 -0.004957499 - 11 247.3069000 -0.009792183 - 12 119.9063000 -0.01545065 - 13 58.9642900 -0.01181794 - 14 27.1361600 0.02031574 - 15 13.6891200 0.08494754 - 16 6.8827710 0.0845587 - 17 3.1446470 -0.07824438 - 18 1.5062660 -0.2161403 - 19 0.6872680 -0.2120657 - 20 0.1609720 0.2777048 - 21 0.0730170 0.5886342 -S 21 - 1 0.1437022E+08 -9.633772E-08 - 2 2151540.0000000 -7.654083E-07 - 3 489625.7000000 -3.90364E-06 - 4 138690.3000000 -1.718665E-05 - 5 45249.8900000 -5.95264E-05 - 6 16337.6200000 -0.0002070482 - 7 6373.0730000 -0.0005737293 - 8 2643.9580000 -0.001731567 - 9 1153.6140000 -0.003950029 - 10 524.8606000 -0.01033969 - 11 247.3069000 -0.01736027 - 12 119.9063000 -0.03449074 - 13 58.9642900 -0.0142204 - 14 27.1361600 0.01816713 - 15 13.6891200 0.2219044 - 16 6.8827710 0.09496945 - 17 3.1446470 -0.0535677 - 18 1.5062660 -0.9071045 - 19 0.6872680 0.3491874 - 20 0.1609720 1.5866890 - 21 0.0730170 -0.6425986 -S 21 - 1 0.1437022E+08 -1.73362E-07 - 2 2151540.0000000 -1.376434E-06 - 3 489625.7000000 -7.026909E-06 - 4 138690.3000000 -3.089757E-05 - 5 45249.8900000 -0.0001071929 - 6 16337.6200000 -0.0003721161 - 7 6373.0730000 -0.001033758 - 8 2643.9580000 -0.003111602 - 9 1153.6140000 -0.007127428 - 10 524.8606000 -0.01859372 - 11 247.3069000 -0.03148302 - 12 119.9063000 -0.06222078 - 13 58.9642900 -0.02684359 - 14 27.1361600 0.0349936 - 15 13.6891200 0.4220093 - 16 6.8827710 0.2573147 - 17 3.1446470 -0.5363089 - 18 1.5062660 -1.8561120 - 19 0.6872680 2.6514750 - 20 0.1609720 -0.5228775 - 21 0.0730170 -1.4830860 -S 21 - 1 0.1437022E+08 -1.968109E-07 - 2 2151540.0000000 -1.439789E-06 - 3 489625.7000000 -8.265947E-06 - 4 138690.3000000 -3.108989E-05 - 5 45249.8900000 -0.0001310184 - 6 16337.6200000 -0.0003577366 - 7 6373.0730000 -0.001321726 - 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5.248606E+02 2.342321E-02 +11 2.473069E+02 4.617220E-02 +12 1.199063E+02 7.262205E-02 +13 5.896429E+01 5.512470E-02 +14 2.713616E+01 -9.356803E-02 +15 1.368912E+01 -3.752066E-01 +16 6.882771E+00 -3.595010E-01 +17 3.144647E+00 2.821187E-01 +18 1.506266E+00 6.882851E-01 +19 6.872680E-01 3.243680E-01 +20 1.609720E-01 1.501498E-02 +21 7.301700E-02 -3.906005E-03 +22 3.207100E-02 2.450562E-03 +S 22 +1 1.437022E+07 -4.983880E-08 +2 2.151540E+06 -3.879304E-07 +3 4.896257E+05 -2.038379E-06 +4 1.386903E+05 -8.630129E-06 +5 4.524989E+04 -3.140519E-05 +6 1.633762E+04 -1.028682E-04 +7 6.373073E+03 -3.064776E-04 +8 2.643958E+03 -8.488581E-04 +9 1.153614E+03 -2.146732E-03 +10 5.248606E+02 -4.957499E-03 +11 2.473069E+02 -9.792183E-03 +12 1.199063E+02 -1.545065E-02 +13 5.896429E+01 -1.181794E-02 +14 2.713616E+01 2.031574E-02 +15 1.368912E+01 8.494754E-02 +16 6.882771E+00 8.455870E-02 +17 3.144647E+00 -7.824438E-02 +18 1.506266E+00 -2.161403E-01 +19 6.872680E-01 -2.120657E-01 +20 1.609720E-01 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1.000000E+00 D 1 - 1 0.0461400 1.0000000 +1 0.0461400 1.0000000 F 1 - 1 7.7344000 1.0000000 +1 7.734400E+00 1.000000E+00 F 1 - 1 2.3909000 1.0000000 +1 2.390900E+00 1.000000E+00 F 1 - 1 0.7391000 1.0000000 +1 7.391000E-01 1.000000E+00 F 1 - 1 0.2574700 1.0000000 +1 0.2574700 1.0000000 G 1 - 1 6.0075000 1.0000000 +1 6.007500E+00 1.000000E+00 G 1 - 1 1.7760000 1.0000000 +1 1.776000E+00 1.000000E+00 G 1 - 1 0.7321200 1.0000000 +1 0.7321200 1.0000000 H 1 - 1 3.7909000 1.0000000 +1 3.790900E+00 1.0000000 H 1 - 1 1.6768100 1.0000000 +1 1.6768100 1.0000000 ZINC -S 21 - 1 0.1785293E+08 2.106603E-06 - 2 2673038.0000000 1.638051E-05 - 3 608324.4000000 8.617178E-05 - 4 172317.6000000 0.0003640028 - 5 56222.6900000 0.001325778 - 6 20299.8500000 0.004315394 - 7 7918.8710000 0.01278917 - 8 3285.3400000 0.03459541 - 9 1433.5240000 0.08423468 - 10 652.2889000 0.1769497 - 11 307.4360000 0.2947718 - 12 149.1466000 0.3286054 - 13 73.4510800 0.1837326 - 14 33.9256200 0.0284564 - 15 17.1894700 -0.001562471 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0.001509742 - 8 3285.3400000 0.004183744 - 9 1433.5240000 0.01058425 - 10 652.2889000 0.02447935 - 11 307.4360000 0.04837945 - 12 149.1466000 0.07630985 - 13 73.4510800 0.05798021 - 14 33.9256200 -0.1010517 - 15 17.1894700 -0.3950702 - 16 8.6665950 -0.3534286 - 17 3.9725050 0.3070109 - 18 1.8946650 0.6935144 - 19 0.8593850 0.3040583 - 20 0.1952560 0.01003318 - 21 0.0858540 -0.004007622 -S 21 - 1 0.1785293E+08 4.916948E-08 - 2 2673038.0000000 3.829348E-07 - 3 608324.4000000 2.010287E-06 - 4 172317.6000000 8.520784E-06 - 5 56222.6900000 3.096268E-05 - 6 20299.8500000 0.000101604 - 7 7918.8710000 0.0003021322 - 8 3285.3400000 0.0008393851 - 9 1433.5240000 0.00211904 - 10 652.2889000 0.004923291 - 11 307.4360000 0.009713665 - 12 149.1466000 0.01549413 - 13 73.4510800 0.0117057 - 14 33.9256200 -0.02068558 - 15 17.1894700 -0.08652477 - 16 8.6665950 -0.07840824 - 17 3.9725050 0.07950591 - 18 1.8946650 0.2182560 - 19 0.8593850 0.1957366 - 20 0.1952560 -0.3195337 - 21 0.0858540 -0.5833695 -S 21 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- 1 82.3602000 -0.0004390 - 2 51.4686000 0.0009780 - 3 32.1603000 0.0120630 - 4 20.0660000 -0.1013780 - 5 12.4622000 0.2812560 - 6 7.5180000 -0.1516170 - 7 4.1506800 -0.4639690 - 8 1.9643400 0.0623710 - 9 1.2270000 0.6503050 - 10 0.6571530 1.1453480 - 11 0.3387020 -1.3314350 - 12 0.1441200 -1.3425100 - 13 0.0649710 1.0609040 -S 13 - 1 82.3602000 -0.0009080 - 2 51.4686000 0.0074070 - 3 32.1603000 -0.0459360 - 4 20.0660000 0.2203600 - 5 12.4622000 -0.5556240 - 6 7.5180000 0.3751760 - 7 4.1506800 0.7129580 - 8 1.9643400 0.1590340 - 9 1.2270000 -2.9451850 - 10 0.6571530 0.8920090 - 11 0.3387020 3.3695610 - 12 0.1441200 -3.1755850 - 13 0.0649710 0.1060080 -S 13 - 1 82.3602000 -0.0021520 - 2 51.4686000 0.0143330 - 3 32.1603000 -0.0679810 - 4 20.0660000 0.2773630 - 5 12.4622000 -0.6550320 - 6 7.5180000 0.3786980 - 7 4.1506800 1.0665680 - 8 1.9643400 0.6140170 - 9 1.2270000 -7.8614560 - 10 0.6571530 11.7297390 - 11 0.3387020 -6.9458570 - 12 0.1441200 0.0308980 - 13 0.0649710 3.0805360 -S 1 - 1 0.0295140 1.0000000 -S 1 - 1 0.0134000 1.0000000 -P 10 - 1 32.4690000 0.0029450 - 2 20.2970000 -0.0256880 - 3 12.6941000 0.0857520 - 4 5.2869700 -0.2824710 - 5 1.4202400 0.4641420 - 6 0.7343010 0.4730530 - 7 0.3810460 0.2020920 - 8 0.1971460 0.0319370 - 9 0.0952250 0.0048080 - 10 0.0459080 -0.0002900 -P 10 - 1 32.4690000 -0.0006380 - 2 20.2970000 0.0067070 - 3 12.6941000 -0.0244150 - 4 5.2869700 0.0864310 - 5 1.4202400 -0.1669190 - 6 0.7343010 -0.2014050 - 7 0.3810460 -0.0604410 - 8 0.1971460 0.2224410 - 9 0.0952250 0.4576740 - 10 0.0459080 0.3927610 -P 10 - 1 32.4690000 -0.0010490 - 2 20.2970000 0.0110530 - 3 12.6941000 -0.0402980 - 4 5.2869700 0.1433430 - 5 1.4202400 -0.2853640 - 6 0.7343010 -0.3650760 - 7 0.3810460 -0.0032000 - 8 0.1971460 0.6099320 - 9 0.0952250 0.4790080 - 10 0.0459080 0.0693610 -P 10 - 1 32.4690000 -0.0030230 - 2 20.2970000 0.0239340 - 3 12.6941000 -0.0783600 - 4 5.2869700 0.2752990 - 5 1.4202400 -0.7659500 - 6 0.7343010 -0.5943630 - 7 0.3810460 1.4982640 - 8 0.1971460 0.3730740 - 9 0.0952250 -0.8983170 - 10 0.0459080 -0.2479210 -P 10 - 1 32.4690000 0.0013180 - 2 20.2970000 -0.0252900 - 3 12.6941000 0.1097100 - 4 5.2869700 -0.4629510 - 5 1.4202400 2.3397460 - 6 0.7343010 -2.2266480 - 7 0.3810460 -1.1081910 - 8 0.1971460 2.6957210 - 9 0.0952250 -0.9828420 - 10 0.0459080 -0.4244410 -P 1 - 1 0.0217670 1.0000000 -P 1 - 1 0.0103000 1.0000000 -D 9 - 1 47.7382000 0.0000420 - 2 15.0360000 -0.0012520 - 3 9.3875900 0.0144400 - 4 5.1609800 -0.0676120 - 5 1.6027500 0.1717950 - 6 0.8343150 0.3138640 - 7 0.4207260 0.3428700 - 8 0.2047550 0.2655630 - 9 0.0957060 0.1355580 -D 9 - 1 47.7382000 -0.0000470 - 2 15.0360000 0.0013030 - 3 9.3875900 -0.0157960 - 4 5.1609800 0.0766030 - 5 1.6027500 -0.2203650 - 6 0.8343150 -0.4468310 - 7 0.4207260 -0.1480700 - 8 0.2047550 0.4277470 - 9 0.0957060 0.4973000 -D 9 - 1 47.7382000 -0.0000670 - 2 15.0360000 0.0003250 - 3 9.3875900 0.0181980 - 4 5.1609800 -0.1178440 - 5 1.6027500 0.5306130 - 6 0.8343150 0.5052540 - 7 0.4207260 -0.7784010 - 8 0.2047550 -0.5695280 - 9 0.0957060 0.6333480 -D 9 - 1 47.7382000 0.0009540 - 2 15.0360000 -0.0145770 - 3 9.3875900 0.0668650 - 4 5.1609800 -0.2302910 - 5 1.6027500 1.2509670 - 6 0.8343150 -0.5515880 - 7 0.4207260 -1.4396770 - 8 0.2047550 1.7125070 - 9 0.0957060 -0.2654990 -D 1 - 1 0.0419030 1.0000000 -D 1 - 1 0.0183000 1.0000000 -F 1 - 1 1.2327000 1.0000000 -F 1 - 1 0.4897000 1.0000000 -F 1 - 1 0.1945000 1.0000000 -F 1 - 1 0.0728000 1.0000000 -G 1 - 1 1.2222000 1.0000000 -G 1 - 1 0.4133000 1.0000000 -G 1 - 1 0.1628000 1.0000000 -H 1 - 1 0.8087000 1.0000000 -H 1 - 1 0.3257000 1.0000000 - -OSMIUM -S 13 - 1 88.2006000 0.0006090 - 2 55.1180000 -0.0057630 - 3 34.4482000 0.0399770 - 4 21.5217000 -0.1928220 - 5 13.4044000 0.4375150 - 6 7.0802200 -0.2402670 - 7 4.3353500 -0.6446130 - 8 2.6646000 0.0080600 - 9 1.3201000 0.7119800 - 10 0.7030860 0.5543000 - 11 0.3585070 0.1138550 - 12 0.1567570 0.0044490 - 13 0.0704870 0.0013710 -S 13 - 1 88.2006000 -0.0001370 - 2 55.1180000 0.0015220 - 3 34.4482000 -0.0121600 - 4 21.5217000 0.0632540 - 5 13.4044000 -0.1499420 - 6 7.0802200 0.0892650 - 7 4.3353500 0.2391400 - 8 2.6646000 -0.0095340 - 9 1.3201000 -0.3288700 - 10 0.7030860 -0.3731540 - 11 0.3585070 -0.0749070 - 12 0.1567570 0.4235470 - 13 0.0704870 0.6120600 -S 13 - 1 88.2006000 -0.0001790 - 2 55.1180000 -0.0003850 - 3 34.4482000 0.0154440 - 4 21.5217000 -0.1044350 - 5 13.4044000 0.2649760 - 6 7.0802200 -0.1403670 - 7 4.3353500 -0.5192940 - 8 2.6646000 0.0234310 - 9 1.3201000 0.8927930 - 10 0.7030860 1.0766050 - 11 0.3585070 -1.5497940 - 12 0.1567570 -1.1321140 - 13 0.0704870 1.0563670 -S 13 - 1 88.2006000 0.0013940 - 2 55.1180000 -0.0098010 - 3 34.4482000 0.0506940 - 4 21.5217000 -0.2173830 - 5 13.4044000 0.4993420 - 6 7.0802200 -0.3676680 - 7 4.3353500 -0.6773930 - 8 2.6646000 -0.3262780 - 9 1.3201000 3.7857020 - 10 0.7030860 -2.2376600 - 11 0.3585070 -2.6737740 - 12 0.1567570 3.4798650 - 13 0.0704870 -0.6550940 -S 13 - 1 88.2006000 0.0119650 - 2 55.1180000 -0.0648350 - 3 34.4482000 0.1667400 - 4 21.5217000 -0.2028200 - 5 13.4044000 0.0740870 - 6 7.0802200 -0.9957190 - 7 4.3353500 3.8484290 - 8 2.6646000 -2.7108190 - 9 1.3201000 -5.9258730 - 10 0.7030860 12.4114900 - 11 0.3585070 -9.7779040 - 12 0.1567570 3.1563620 - 13 0.0704870 0.9797310 -S 1 - 1 0.0318370 1.0000000 -S 1 - 1 0.0144000 1.0000000 -P 10 - 1 34.4538000 0.0026020 - 2 21.5352000 -0.0226770 - 3 13.4667000 0.0765000 - 4 5.4212400 -0.2805070 - 5 1.5072000 0.4691690 - 6 0.7852120 0.4726960 - 7 0.4101120 0.1998810 - 8 0.2131350 0.0328220 - 9 0.1007730 0.0045210 - 10 0.0475860 -0.0002090 -P 10 - 1 34.4538000 -0.0004860 - 2 21.5352000 0.0055470 - 3 13.4667000 -0.0210020 - 4 5.4212400 0.0840370 - 5 1.5072000 -0.1672940 - 6 0.7852120 -0.1910410 - 7 0.4101120 -0.0601410 - 8 0.2131350 0.2088230 - 9 0.1007730 0.4505520 - 10 0.0475860 0.4058320 -P 10 - 1 34.4538000 -0.0009960 - 2 21.5352000 0.0105380 - 3 13.4667000 -0.0390140 - 4 5.4212400 0.1558430 - 5 1.5072000 -0.3274530 - 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4 5.4010400 0.0767760 - 5 1.7049400 -0.2526490 - 6 0.8973250 -0.4906830 - 7 0.4561300 -0.0789280 - 8 0.2232570 0.4814540 - 9 0.1048330 0.4524130 -D 9 - 1 46.1455000 0.0002460 - 2 17.4458000 -0.0027010 - 3 10.8908000 0.0198360 - 4 5.4010400 -0.1263280 - 5 1.7049400 0.6377010 - 6 0.8973250 0.4486600 - 7 0.4561300 -1.0127690 - 8 0.2232570 -0.3275190 - 9 0.1048330 0.6835000 -D 9 - 1 46.1455000 0.0009660 - 2 17.4458000 -0.0105910 - 3 10.8908000 0.0462480 - 4 5.4010400 -0.2268280 - 5 1.7049400 1.6025830 - 6 0.8973250 -1.3450410 - 7 0.4561300 -0.7878900 - 8 0.2232570 1.6682930 - 9 0.1048330 -0.5570430 -D 1 - 1 0.0461230 1.0000000 -D 1 - 1 0.0203000 1.0000000 -F 1 - 1 1.3751000 1.0000000 -F 1 - 1 0.5584000 1.0000000 -F 1 - 1 0.2268000 1.0000000 -F 1 - 1 0.0860000 1.0000000 -G 1 - 1 1.3769000 1.0000000 -G 1 - 1 0.4759000 1.0000000 -G 1 - 1 0.1939000 1.0000000 -H 1 - 1 0.9164000 1.0000000 -H 1 - 1 0.3837000 1.0000000 - -IRIDIUM -S 13 - 1 99.3982000 0.0004580 - 2 59.7348000 -0.0046060 - 3 37.3064000 0.0316100 - 4 23.3112000 -0.1428720 - 5 13.4959000 0.3942810 - 6 7.6049800 -0.2127580 - 7 4.5313300 -0.6912870 - 8 2.3087100 0.0445860 - 9 1.3601100 0.7267130 - 10 0.7322980 0.5268050 - 11 0.3813520 0.1082530 - 12 0.1640300 0.0055800 - 13 0.0737290 0.0013060 -S 13 - 1 99.3982000 -0.0001200 - 2 59.7348000 0.0013160 - 3 37.3064000 -0.0099630 - 4 23.3112000 0.0478750 - 5 13.4959000 -0.1385630 - 6 7.6049800 0.0830830 - 7 4.5313300 0.2569740 - 8 2.3087100 -0.0292970 - 9 1.3601100 -0.3396010 - 10 0.7322980 -0.3604030 - 11 0.3813520 -0.0562520 - 12 0.1640300 0.4218680 - 13 0.0737290 0.6036200 -S 13 - 1 99.3982000 0.0002210 - 2 59.7348000 -0.0001990 - 3 37.3064000 -0.0113270 - 4 23.3112000 0.0794760 - 5 13.4959000 -0.2534940 - 6 7.6049800 0.1289840 - 7 4.5313300 0.5909610 - 8 2.3087100 -0.0593750 - 9 1.3601100 -1.0626430 - 10 0.7322980 -0.9731780 - 11 0.3813520 1.7188600 - 12 0.1640300 0.9367500 - 13 0.0737290 -1.0082480 -S 13 - 1 99.3982000 -0.0005110 - 2 59.7348000 0.0015380 - 3 37.3064000 0.0130200 - 4 23.3112000 -0.1133550 - 5 13.4959000 0.3795890 - 6 7.6049800 -0.1479200 - 7 4.5313300 -1.1631820 - 8 2.3087100 0.1491150 - 9 1.3601100 4.0963770 - 10 0.7322980 -3.3812610 - 11 0.3813520 -1.6774500 - 12 0.1640300 3.1755010 - 13 0.0737290 -0.7454630 -S 13 - 1 99.3982000 -0.0132150 - 2 59.7348000 0.0783910 - 3 37.3064000 -0.2111880 - 4 23.3112000 0.2858610 - 5 13.4959000 -0.2379870 - 6 7.6049800 1.2800340 - 7 4.5313300 -4.3148610 - 8 2.3087100 5.6632220 - 9 1.3601100 1.5419410 - 10 0.7322980 -10.3480140 - 11 0.3813520 9.5660340 - 12 0.1640300 -3.5876350 - 13 0.0737290 -0.5221100 -S 1 - 1 0.0331980 1.0000000 -S 1 - 1 0.0149000 1.0000000 -P 10 - 1 36.4097000 0.0023870 - 2 22.7558000 -0.0206380 - 3 14.2284000 0.0702780 - 4 5.5960900 -0.2798050 - 5 1.5973000 0.4739250 - 6 0.8378880 0.4710650 - 7 0.4411290 0.1978030 - 8 0.2344660 0.0338300 - 9 0.1115150 0.0051130 - 10 0.0528360 -0.0002720 -P 10 - 1 36.4097000 -0.0004360 - 2 22.7558000 0.0051630 - 3 14.2284000 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1.0000000 -G 1 - 1 0.2442490 1.0000000 - - diff --git a/data/basis/aug-cc-pvtz b/data/basis/aug-cc-pvtz index 5a5fd369..4e085c0a 100644 --- a/data/basis/aug-cc-pvtz +++ b/data/basis/aug-cc-pvtz @@ -1,95 +1,119 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: aug-cc-pVTZ +! Description: aug-cc-pVTZ +! Role: orbital +! Version: 1 (Data from ccRepo/Grant Hill) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 +S 5 +1 3.387000E+01 6.068000E-03 +2 5.095000E+00 4.530800E-02 +3 1.159000E+00 2.028220E-01 +4 3.258000E-01 5.039030E-01 +5 1.027000E-01 3.834210E-01 S 1 - 1 0.3258000 1.0000000 +1 3.258000E-01 1.000000E+00 S 1 - 1 0.1027000 1.0000000 +1 1.027000E-01 1.000000E+00 S 1 - 1 0.0252600 1.0000000 +1 0.0252600 1.0000000 P 1 - 1 1.4070000 1.0000000 +1 1.407000E+00 1.000000E+00 P 1 - 1 0.3880000 1.0000000 +1 3.880000E-01 1.000000E+00 P 1 - 1 0.1020000 1.0000000 +1 0.1020000 1.0000000 D 1 - 1 1.0570000 1.0000000 +1 1.057000E+00 1.0000000 D 1 - 1 0.2470000 1.0000000 +1 0.2470000 1.0000000 HELIUM -S 4 - 1 234.0000000 0.0025870 - 2 35.1600000 0.0195330 - 3 7.9890000 0.0909980 - 4 2.2120000 0.2720500 +S 6 +1 2.340000E+02 2.587000E-03 +2 3.516000E+01 1.953300E-02 +3 7.989000E+00 9.099800E-02 +4 2.212000E+00 2.720500E-01 +5 6.669000E-01 4.780650E-01 +6 2.089000E-01 3.077370E-01 S 1 - 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1 0.4540000 1.0000000 +1 4.540000E-01 1.000000E+00 S 1 - 1 0.0238200 1.0000000 +1 2.382000E-02 1.000000E+00 S 1 - 1 0.0066500 1.0000000 -P 8 - 1 243.3000000 0.224392E-02 - 2 57.3900000 0.173997E-01 - 3 18.1000000 0.774125E-01 - 4 6.5750000 0.219102E+00 - 5 2.5210000 0.378522E+00 - 6 0.9607000 0.394902E+00 - 7 0.3512000 0.160424E+00 - 8 0.0982700 0.233311E-02 -P 8 - 1 243.3000000 -0.222401E-03 - 2 57.3900000 -0.174277E-02 - 3 18.1000000 -0.775456E-02 - 4 6.5750000 -0.225187E-01 - 5 2.5210000 -0.384330E-01 - 6 0.9607000 -0.450177E-01 - 7 0.3512000 -0.192132E-01 - 8 0.0982700 0.182697E+00 +1 6.700000E-03 1.000000E+00 +P 10 +1 2.433000E+02 2.243920E-03 +2 5.739000E+01 1.739970E-02 +3 1.810000E+01 7.741250E-02 +4 6.575000E+00 2.191020E-01 +5 2.521000E+00 3.785220E-01 +6 9.607000E-01 3.949020E-01 +7 3.512000E-01 1.604240E-01 +8 9.827000E-02 2.333110E-03 +9 3.734000E-02 1.995360E-03 +10 1.500000E-02 -7.773440E-04 +P 10 +1 2.433000E+02 -2.224010E-04 +2 5.739000E+01 -1.742770E-03 +3 1.810000E+01 -7.754560E-03 +4 6.575000E+00 -2.251870E-02 +5 2.521000E+00 -3.843300E-02 +6 9.607000E-01 -4.501770E-02 +7 3.512000E-01 -1.921320E-02 +8 9.827000E-02 1.826970E-01 +9 3.734000E-02 5.578970E-01 +10 1.500000E-02 3.730220E-01 P 1 - 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6 188.0000000 -0.336058E-01 - 7 73.0100000 -0.825946E-01 - 8 29.9000000 -0.159314E+00 - 9 12.5400000 -0.152888E+00 - 10 4.3060000 0.190849E+00 - 11 1.8260000 0.579964E+00 - 12 0.7417000 0.372029E+00 - 13 0.0761200 -0.119344E-01 -S 13 - 1 164900.0000000 0.355176E-05 - 2 24710.0000000 0.276420E-04 - 3 5628.0000000 0.144404E-03 - 4 1596.0000000 0.605744E-03 - 5 521.0000000 0.213527E-02 - 6 188.0000000 0.649934E-02 - 7 73.0100000 0.161446E-01 - 8 29.9000000 0.315766E-01 - 9 12.5400000 0.316374E-01 - 10 4.3060000 -0.439140E-01 - 11 1.8260000 -0.151093E+00 - 12 0.7417000 -0.217668E+00 - 13 0.0761200 0.547245E+00 +S 15 +1 1.649000E+05 7.299290E-05 +2 2.471000E+04 5.666520E-04 +3 5.628000E+03 2.962690E-03 +4 1.596000E+03 1.229620E-02 +5 5.210000E+02 4.273240E-02 +6 1.880000E+02 1.230130E-01 +7 7.301000E+01 2.748320E-01 +8 2.990000E+01 4.018180E-01 +9 1.254000E+01 2.646970E-01 +10 4.306000E+00 3.326120E-02 +11 1.826000E+00 -4.413350E-03 +12 7.417000E-01 2.060240E-03 +13 1.457000E-01 -8.384700E-04 +14 7.612000E-02 7.081950E-04 +15 3.310000E-02 -2.006020E-04 +S 15 +1 1.649000E+05 -1.842480E-05 +2 2.471000E+04 -1.435000E-04 +3 5.628000E+03 -7.487100E-04 +4 1.596000E+03 -3.144070E-03 +5 5.210000E+02 -1.104810E-02 +6 1.880000E+02 -3.360580E-02 +7 7.301000E+01 -8.259460E-02 +8 2.990000E+01 -1.593140E-01 +9 1.254000E+01 -1.528880E-01 +10 4.306000E+00 1.908490E-01 +11 1.826000E+00 5.799640E-01 +12 7.417000E-01 3.720290E-01 +13 1.457000E-01 2.116910E-02 +14 7.612000E-02 -1.193440E-02 +15 3.310000E-02 2.773290E-03 +S 15 +1 1.649000E+05 3.551760E-06 +2 2.471000E+04 2.764200E-05 +3 5.628000E+03 1.444040E-04 +4 1.596000E+03 6.057440E-04 +5 5.210000E+02 2.135270E-03 +6 1.880000E+02 6.499340E-03 +7 7.301000E+01 1.614460E-02 +8 2.990000E+01 3.157660E-02 +9 1.254000E+01 3.163740E-02 +10 4.306000E+00 -4.391400E-02 +11 1.826000E+00 -1.510930E-01 +12 7.417000E-01 -2.176680E-01 +13 1.457000E-01 2.598070E-01 +14 7.612000E-02 5.472450E-01 +15 3.310000E-02 3.259100E-01 S 1 - 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1 9.5386090 0.0019140 - 2 5.9554680 -0.0213810 - 3 3.7183190 0.0942320 - 4 2.3215470 -0.0995310 - 5 1.4494670 -0.1457100 - 6 0.9049800 -0.0001730 - 7 0.2183660 0.4617230 - 8 0.0496780 0.0744090 -P 1 - 1 0.4373980 1.0000000 -P 1 - 1 0.1059870 1.0000000 -P 1 - 1 0.0418350 1.0000000 -D 2 - 1 1.0796940 -0.1205572 - 2 0.4488510 0.5583476 -D 1 - 1 0.1865970 1.0000000 -D 1 - 1 0.0738310 1.0000000 -F 1 - 1 0.4293190 1.0000000 -F 1 - 1 0.1939730 1.0000000 - - diff --git a/data/basis/aug-cc-pwcv5z b/data/basis/aug-cc-pwcv5z index 141e5732..5346276f 100644 --- a/data/basis/aug-cc-pwcv5z +++ b/data/basis/aug-cc-pwcv5z @@ -1,1339 +1,6622 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: aug-cc-pwCV5Z +! Description: 5Z4P Quintuple Zeta + Polarization + Tight Core + +! Diffuse +! Role: orbital +! Version: 0 (Data from the original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + BORON -S 10 - 1 68260.0000000 0.0000240 - 2 10230.0000000 0.0001850 - 3 2328.0000000 0.0009700 - 4 660.4000000 0.0040560 - 5 216.2000000 0.0143990 - 6 78.6000000 0.0439010 - 7 30.9800000 0.1130570 - 8 12.9600000 0.2338250 - 9 5.6590000 0.3539600 - 10 2.5560000 0.3015470 -S 10 - 1 68260.0000000 -0.0000050 - 2 10230.0000000 -0.0000370 - 3 2328.0000000 -0.0001960 - 4 660.4000000 -0.0008240 - 5 216.2000000 -0.0029230 - 6 78.6000000 -0.0091380 - 7 30.9800000 -0.0241050 - 8 12.9600000 -0.0547550 - 9 5.6590000 -0.0969430 - 10 2.5560000 -0.1374850 +S 14 +1 68260.0000000 0.0000240 +2 10230.0000000 0.0001850 +3 2328.0000000 0.0009700 +4 660.4000000 0.0040560 +5 216.2000000 0.0143990 +6 78.6000000 0.0439010 +7 30.9800000 0.1130570 +8 12.9600000 0.2338250 +9 5.6590000 0.3539600 +10 2.5560000 0.3015470 +11 1.1750000 0.0875210 +12 0.4249000 0.0028190 +13 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9ebe66f6..5d5886a1 100644 --- a/data/basis/aug-cc-pwcvdz +++ b/data/basis/aug-cc-pwcvdz @@ -1,673 +1,735 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: aug-cc-pwCVDZ +! Description: DZP Double Zeta + Polarization + Tight Core + +! Diffuse +! Role: orbital +! Version: 0 (Data from the original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + BORON -S 8 - 1 4570.0000000 0.0006960 - 2 685.9000000 0.0053530 - 3 156.5000000 0.0271340 - 4 44.4700000 0.1013800 - 5 14.4800000 0.2720550 - 6 5.1310000 0.4484030 - 7 1.8980000 0.2901230 - 8 0.3329000 0.0143220 -S 8 - 1 4570.0000000 -0.0001390 - 2 685.9000000 -0.0010970 - 3 156.5000000 -0.0054440 - 4 44.4700000 -0.0219160 - 5 14.4800000 -0.0597510 - 6 5.1310000 -0.1387320 - 7 1.8980000 -0.1314820 - 8 0.3329000 0.5395260 +S 9 +1 4570.0000000 0.0006960 +2 685.9000000 0.0053530 +3 156.5000000 0.0271340 +4 44.4700000 0.1013800 +5 14.4800000 0.2720550 +6 5.1310000 0.4484030 +7 1.8980000 0.2901230 +8 0.3329000 0.0143220 +9 0.1043000 -0.0034860 +S 9 +1 4570.0000000 -0.0001390 +2 685.9000000 -0.0010970 +3 156.5000000 -0.0054440 +4 44.4700000 -0.0219160 +5 14.4800000 -0.0597510 +6 5.1310000 -0.1387320 +7 1.8980000 -0.1314820 +8 0.3329000 0.5395260 +9 0.1043000 0.5807740 S 1 - 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: aug-cc-pwCVQZ +! Description: QZ3P Quadruple Zeta + Polarization + Tight Core + +! diffuse +! Role: orbital +! 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-G 1 - 1 2.0693000 1.0000000 -G 1 - 1 0.8673600 1.0000000 -H 1 - 1 9.6086000 1.0000000 -H 1 - 1 4.4136000 1.0000000 -H 1 - 1 2.0273400 1.0000000 - - diff --git a/data/basis/aug-cc-pwcvtz b/data/basis/aug-cc-pwcvtz index 742aabf9..213008bd 100644 --- a/data/basis/aug-cc-pwcvtz +++ b/data/basis/aug-cc-pwcvtz @@ -1,913 +1,3802 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: aug-cc-pwCVTZ +! Description: TZ2P Triple Zeta + Polarization + Tight Core + +! Diffuse +! Role: orbital +! Version: 0 (Data from the original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + BORON -S 8 - 1 5473.0000000 0.0005550 - 2 820.9000000 0.0042910 - 3 186.8000000 0.0219490 - 4 52.8300000 0.0844410 - 5 17.0800000 0.2385570 - 6 5.9990000 0.4350720 - 7 2.2080000 0.3419550 - 8 0.2415000 -0.0095450 -S 8 - 1 5473.0000000 -0.0001120 - 2 820.9000000 -0.0008680 - 3 186.8000000 -0.0044840 - 4 52.8300000 -0.0176830 - 5 17.0800000 -0.0536390 - 6 5.9990000 -0.1190050 - 7 2.2080000 -0.1658240 - 8 0.2415000 0.5959810 +S 10 +1 5473.0000000 0.0005550 +2 820.9000000 0.0042910 +3 186.8000000 0.0219490 +4 52.8300000 0.0844410 +5 17.0800000 0.2385570 +6 5.9990000 0.4350720 +7 2.2080000 0.3419550 +8 0.5879000 0.0368560 +9 0.2415000 -0.0095450 +10 0.0861000 0.0023680 +S 10 +1 5473.0000000 -0.0001120 +2 820.9000000 -0.0008680 +3 186.8000000 -0.0044840 +4 52.8300000 -0.0176830 +5 17.0800000 -0.0536390 +6 5.9990000 -0.1190050 +7 2.2080000 -0.1658240 +8 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100644 --- a/data/basis/cc-pcv5z +++ b/data/basis/cc-pcv5z @@ -1,1618 +1,1747 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: cc-pCV5Z +! Description: cc-pCV5Z +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: cc-pCVDZ +! Description: DZP Double Zeta + Polarization + Tight Core +! Role: orbital +! Version: 0 (Data from the original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + LITHIUM -S 8 - 1 1469.0000000 0.0007660 - 2 220.5000000 0.0058920 - 3 50.2600000 0.0296710 - 4 14.2400000 0.1091800 - 5 4.5810000 0.2827890 - 6 1.5800000 0.4531230 - 7 0.5640000 0.2747740 - 8 0.0734500 0.0097510 -S 8 - 1 1469.0000000 -0.0001200 - 2 220.5000000 -0.0009230 - 3 50.2600000 -0.0046890 - 4 14.2400000 -0.0176820 - 5 4.5810000 -0.0489020 - 6 1.5800000 -0.0960090 - 7 0.5640000 -0.1363800 - 8 0.0734500 0.5751020 +S 9 +1 1469.0000000 0.0007660 +2 220.5000000 0.0058920 +3 50.2600000 0.0296710 +4 14.2400000 0.1091800 +5 4.5810000 0.2827890 +6 1.5800000 0.4531230 +7 0.5640000 0.2747740 +8 0.0734500 0.0097510 +9 0.0280500 -0.0031800 +S 9 +1 1469.0000000 -0.0001200 +2 220.5000000 -0.0009230 +3 50.2600000 -0.0046890 +4 14.2400000 -0.0176820 +5 4.5810000 -0.0489020 +6 1.5800000 -0.0960090 +7 0.5640000 -0.1363800 +8 0.0734500 0.5751020 +9 0.0280500 0.5176610 S 1 - 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: cc-pCVQZ +! Description: QZ3P Quadruple Zeta + Polarization + Tight Core +! Role: orbital +! 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1 0.0752700 1.0000000 +1 4.4660000 1.0000000 P 1 - 1 0.0312600 1.0000000 +1 1.6890000 1.0000000 P 1 - 1 0.0134200 1.0000000 +1 0.6380000 1.0000000 P 1 - 1 4.4660000 1.0000000 +1 0.0752700 1.0000000 P 1 - 1 1.6890000 1.0000000 +1 0.0312600 1.0000000 P 1 - 1 0.6380000 1.0000000 +1 0.0134200 1.0000000 D 1 - 1 0.1538000 1.0000000 +1 8.6060000 1.0000000 D 1 - 1 0.0865000 1.0000000 +1 3.1370000 1.0000000 D 1 - 1 0.0487000 1.0000000 +1 1.1440000 1.0000000 D 1 - 1 8.6060000 1.0000000 +1 0.1538000 1.0000000 D 1 - 1 3.1370000 1.0000000 +1 0.0865000 1.0000000 D 1 - 1 1.1440000 1.0000000 +1 0.0487000 1.0000000 F 1 - 1 0.1912000 1.0000000 +1 6.2580000 1.0000000 F 1 - 1 0.1036000 1.0000000 +1 2.1730000 1.0000000 F 1 - 1 6.2580000 1.0000000 +1 0.1912000 1.0000000 F 1 - 1 2.1730000 1.0000000 +1 0.1036000 1.0000000 G 1 - 1 0.1722000 1.0000000 +1 4.0970000 1.0000000 G 1 - 1 4.0970000 1.0000000 +1 0.1722000 1.0000000 MAGNESIUM -S 13 - 1 327600.0000000 0.309608E-04 - 2 49050.0000000 0.240954E-03 - 3 11150.0000000 0.126660E-02 - 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1 0.1223000 1.0000000 +1 39.5360000 1.0000000 P 1 - 1 0.0547600 1.0000000 +1 12.7780000 1.0000000 P 1 - 1 0.0238800 1.0000000 +1 4.1300000 1.0000000 P 1 - 1 39.5360000 1.0000000 +1 0.1223000 1.0000000 P 1 - 1 12.7780000 1.0000000 +1 0.0547600 1.0000000 P 1 - 1 4.1300000 1.0000000 +1 0.0238800 1.0000000 D 1 - 1 0.1060000 1.0000000 +1 12.5330000 1.0000000 D 1 - 1 0.1944000 1.0000000 +1 4.6770000 1.0000000 D 1 - 1 0.3570000 1.0000000 +1 1.7450000 1.0000000 D 1 - 1 12.5330000 1.0000000 +1 0.3570000 1.0000000 D 1 - 1 4.6770000 1.0000000 +1 0.1944000 1.0000000 D 1 - 1 1.7450000 1.0000000 +1 0.1060000 1.0000000 F 1 - 1 0.1810000 1.0000000 +1 7.8760000 1.0000000 F 1 - 1 0.3590000 1.0000000 +1 2.8050000 1.0000000 F 1 - 1 7.8760000 1.0000000 +1 0.3590000 1.0000000 F 1 - 1 2.8050000 1.0000000 +1 0.1810000 1.0000000 G 1 - 1 0.3070000 1.0000000 +1 5.3940000 1.0000000 G 1 - 1 5.3940000 1.0000000 +1 0.3070000 1.0000000 ALUMINUM -S 13 - 1 419600.0000000 0.278219E-04 - 2 62830.0000000 0.216330E-03 - 3 14290.0000000 0.113754E-02 - 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1 0.1440000 1.0000000 +1 3.3392000 1.0000000 P 1 - 1 0.0580000 1.0000000 +1 1.6309000 1.0000000 P 1 - 1 0.0231600 1.0000000 +1 0.7966000 1.0000000 P 1 - 1 3.3392000 1.0000000 +1 0.1440000 1.0000000 P 1 - 1 1.6309000 1.0000000 +1 0.0580000 1.0000000 P 1 - 1 0.7966000 1.0000000 -D 4 - 1 26.2708300 0.00734600 - 2 7.3078200 0.04090100 - 3 2.4549800 0.13006500 - 4 0.8871400 0.24415100 +1 0.0231600 1.0000000 +D 7 +1 26.2708300 0.00734600 +2 7.3078200 0.04090100 +3 2.4549800 0.13006500 +4 0.8871400 0.24415100 +5 0.3092500 0.33544500 +6 0.1031600 0.41197100 +7 0.0337400 0.28652600 D 1 - 1 0.3092500 1.0000000 +1 3.3287000 1.0000000 D 1 - 1 0.1031600 1.0000000 +1 1.6458000 1.0000000 D 1 - 1 0.0337400 1.0000000 +1 0.8137000 1.0000000 D 1 - 1 3.3287000 1.0000000 +1 0.3092500 1.0000000 D 1 - 1 1.6458000 1.0000000 +1 0.1031600 1.0000000 D 1 - 1 0.8137000 1.0000000 +1 0.0337400 1.0000000 F 1 - 1 0.4883000 1.0000000 +1 2.2297000 1.0000000 F 1 - 1 0.1165000 1.0000000 +1 1.2035000 1.0000000 F 1 - 1 2.2297000 1.0000000 +1 0.4883000 1.0000000 F 1 - 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7 2353.8571000 -0.0078790 - 8 976.1464600 -0.0212220 - 9 425.4356300 -0.0514220 - 10 193.0467700 -0.1067020 - 11 90.4393690 -0.1746860 - 12 43.0207130 -0.1560410 - 13 19.1905550 0.1293230 - 14 9.4257160 0.5384640 - 15 4.6052430 0.4357080 - 16 2.0378340 0.0681170 - 17 0.9800320 -0.0024360 -S 16 - 1 794951.6500000 0.0000040 - 2 180907.5600000 0.0000180 - 3 51241.9330000 0.0000810 - 4 16717.4490000 0.0002890 - 5 6035.2659000 0.0009510 - 6 2353.8571000 0.0028120 - 7 976.1464600 0.0076020 - 8 425.4356300 0.0185920 - 9 193.0467700 0.0390850 - 10 90.4393690 0.0664980 - 11 43.0207130 0.0620460 - 12 19.1905550 -0.0562490 - 13 9.4257160 -0.3180890 - 14 4.6052430 -0.4058270 - 15 2.0378340 0.1704320 - 16 0.9800320 0.6975960 -S 1 - 1 0.4456250 1.0000000 -S 1 - 1 0.1064170 1.0000000 -S 1 - 1 0.0525710 1.0000000 -S 1 - 1 0.0243570 1.0000000 -P 10 - 1 7999.8045000 0.0000880 - 2 1894.4515000 0.0007770 - 3 615.1874800 0.0044040 - 4 234.9274100 0.0186640 - 5 99.2137530 0.0620720 - 6 44.9161400 0.1590770 - 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- diff --git a/data/basis/cc-pcvtz b/data/basis/cc-pcvtz index 650c3962..4c501d79 100644 --- a/data/basis/cc-pcvtz +++ b/data/basis/cc-pcvtz @@ -1,1250 +1,1407 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: cc-pCVTZ +! Description: TZ2P Triple Zeta + Polarization + Tight Core +! Role: orbital +! Version: 0 (Data from the original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + LITHIUM -S 9 - 1 5988.0000000 0.0001330 - 2 898.9000000 0.0010250 - 3 205.9000000 0.0052720 - 4 59.2400000 0.0209290 - 5 19.8700000 0.0663400 - 6 7.4060000 0.1657750 - 7 2.9300000 0.3150380 - 8 1.1890000 0.3935230 - 9 0.4798000 0.1908700 -S 9 - 1 5988.0000000 -0.0000210 - 2 898.9000000 -0.0001610 - 3 205.9000000 -0.0008200 - 4 59.2400000 -0.0033260 - 5 19.8700000 -0.0105190 - 6 7.4060000 -0.0280970 - 7 2.9300000 -0.0559360 - 8 1.1890000 -0.0992370 - 9 0.4798000 -0.1121890 +S 11 +1 5988.0000000 0.0001330 +2 898.9000000 0.0010250 +3 205.9000000 0.0052720 +4 59.2400000 0.0209290 +5 19.8700000 0.0663400 +6 7.4060000 0.1657750 +7 2.9300000 0.3150380 +8 1.1890000 0.3935230 +9 0.4798000 0.1908700 +10 0.0750900 0.0054140 +11 0.0283200 -0.0013280 +S 11 +1 5988.0000000 -0.0000210 +2 898.9000000 -0.0001610 +3 205.9000000 -0.0008200 +4 59.2400000 -0.0033260 +5 19.8700000 -0.0105190 +6 7.4060000 -0.0280970 +7 2.9300000 -0.0559360 +8 1.1890000 -0.0992370 +9 0.4798000 -0.1121890 +10 0.0750900 0.5678890 +11 0.0283200 0.5303820 S 1 - 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1 1.2060000 1.0000000 +1 11.0190000 1.0000000 P 1 - 1 0.1545000 1.0000000 +1 4.3070000 1.0000000 P 1 - 1 11.0190000 1.0000000 +1 1.2060000 1.0000000 P 1 - 1 4.3070000 1.0000000 +1 0.1545000 1.0000000 D 1 - 1 0.4100000 1.0000000 +1 20.7060000 1.0000000 D 1 - 1 1.2540000 1.0000000 +1 6.6810000 1.0000000 D 1 - 1 20.7060000 1.0000000 +1 1.2540000 1.0000000 D 1 - 1 6.6810000 1.0000000 +1 0.4100000 1.0000000 F 1 - 1 0.8900000 1.0000000 +1 13.6740000 1.0000000 F 1 - 1 13.6740000 1.0000000 +1 0.8900000 1.0000000 CALCIUM -S 18 - 1 2402654.0000000 0.00000931 - 2 359789.8000000 0.00007239 - 3 81878.0900000 0.00038059 - 4 23190.8900000 0.00160453 - 5 7565.2120000 0.00580780 - 6 2730.7020000 0.01859566 - 7 1064.6400000 0.05287776 - 8 441.0605000 0.13015149 - 9 191.7269000 0.25931471 - 10 86.5377400 0.36149610 - 11 39.8992400 0.26411160 - 12 17.6406500 0.05709398 - 13 8.3599900 -0.00182200 - 14 3.9513300 0.00211164 - 15 1.7134000 -0.00097709 - 16 0.8108600 0.00045581 - 17 0.3602500 -0.00019146 - 18 0.0448400 -0.00007874 -S 18 - 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1 0.0810800 1.0000000 +1 2.0630000 1.0000000 S 1 - 1 0.0214300 1.0000000 +1 0.4098000 1.0000000 S 1 - 1 2.0630000 1.0000000 +1 0.0810800 1.0000000 S 1 - 1 0.4098000 1.0000000 -P 12 - 1 4061.2890000 0.00019799 - 2 962.2465000 0.00173208 - 3 312.1686000 0.00953379 - 4 118.7144000 0.03839012 - 5 49.8067000 0.11675881 - 6 22.2599800 0.25626874 - 7 10.2876400 0.37978080 - 8 4.8611540 0.30829326 - 9 2.2487730 0.08592090 - 10 1.0336620 0.00212067 - 11 0.4641320 0.00128880 - 12 0.0673900 0.00014728 -P 12 - 1 4061.2890000 -0.00006455 - 2 962.2465000 -0.00056458 - 3 312.1686000 -0.00313125 - 4 118.7144000 -0.01274086 - 5 49.8067000 -0.03991403 - 6 22.2599800 -0.09050448 - 7 10.2876400 -0.14261898 - 8 4.8611540 -0.10980904 - 9 2.2487730 0.15162490 - 10 1.0336620 0.46176411 - 11 0.4641320 0.43260031 - 12 0.0673900 0.00252874 -P 12 - 1 4061.2890000 0.00001336 - 2 962.2465000 0.00011852 - 3 312.1686000 0.00064872 - 4 118.7144000 0.00267993 - 5 49.8067000 0.00828513 - 6 22.2599800 0.01921235 - 7 10.2876400 0.02954984 - 8 4.8611540 0.02431232 - 9 2.2487730 -0.04111230 - 10 1.0336620 -0.10419758 - 11 0.4641320 -0.15036537 - 12 0.0673900 0.59861164 +1 0.0214300 1.0000000 +P 14 +1 4061.2890000 0.00019799 +2 962.2465000 0.00173208 +3 312.1686000 0.00953379 +4 118.7144000 0.03839012 +5 49.8067000 0.11675881 +6 22.2599800 0.25626874 +7 10.2876400 0.37978080 +8 4.8611540 0.30829326 +9 2.2487730 0.08592090 +10 1.0336620 0.00212067 +11 0.4641320 0.00128880 +12 0.1987500 -0.00046835 +13 0.0673900 0.00014728 +14 0.0254200 -0.00005288 +P 14 +1 4061.2890000 -0.00006455 +2 962.2465000 -0.00056458 +3 312.1686000 -0.00313125 +4 118.7144000 -0.01274086 +5 49.8067000 -0.03991403 +6 22.2599800 -0.09050448 +7 10.2876400 -0.14261898 +8 4.8611540 -0.10980904 +9 2.2487730 0.15162490 +10 1.0336620 0.46176411 +11 0.4641320 0.43260031 +12 0.1987500 0.11127411 +13 0.0673900 0.00252874 +14 0.0254200 0.00071032 +P 14 +1 4061.2890000 0.00001336 +2 962.2465000 0.00011852 +3 312.1686000 0.00064872 +4 118.7144000 0.00267993 +5 49.8067000 0.00828513 +6 22.2599800 0.01921235 +7 10.2876400 0.02954984 +8 4.8611540 0.02431232 +9 2.2487730 -0.04111230 +10 1.0336620 -0.10419758 +11 0.4641320 -0.15036537 +12 0.1987500 0.02431729 +13 0.0673900 0.59861164 +14 0.0254200 0.48135571 P 1 - 1 0.1987500 1.0000000 +1 2.8806000 1.0000000 P 1 - 1 0.0254200 1.0000000 +1 0.5347000 1.0000000 P 1 - 1 2.8806000 1.0000000 +1 0.1987500 1.00000000 P 1 - 1 0.5347000 1.0000000 -D 4 - 1 16.9462300 0.01547300 - 2 4.4721200 0.07887400 - 3 1.4380900 0.20878000 - 4 0.4669900 0.33021300 +1 0.0254200 1.0000000 +D 6 +1 16.9462300 0.01547300 +2 4.4721200 0.07887400 +3 1.4380900 0.20878000 +4 0.4669900 0.33021300 +5 0.1415100 0.43756200 +6 0.0416400 0.37479000 D 1 - 1 0.1415100 1.0000000 +1 2.2775000 1.0000000 D 1 - 1 0.0416400 1.0000000 +1 1.1270000 1.0000000 D 1 - 1 2.2775000 1.0000000 +1 0.1415100 1.00000000 D 1 - 1 1.1270000 1.0000000 +1 0.0416400 1.00000000 F 1 - 1 0.1509000 1.0000000 +1 1.3909000 1.0000000 F 1 - 1 1.3909000 1.0000000 - - +1 0.1509000 1.00000000 +$END \ No newline at end of file diff --git a/data/basis/cc-pcvtz_ames b/data/basis/cc-pcvtz_ames deleted file mode 100644 index f2f23792..00000000 --- a/data/basis/cc-pcvtz_ames +++ /dev/null @@ -1,121 +0,0 @@ -TITANIUM -S 17 - 1 5309148.1000000 0.0000040 - 2 794951.6500000 0.0000340 - 3 180907.5600000 0.0001800 - 4 51241.9330000 0.0007590 - 5 16717.4490000 0.0027570 - 6 6035.2659000 0.0089250 - 7 2353.8571000 0.0260620 - 8 976.1464600 0.0681900 - 9 425.4356300 0.1543490 - 10 193.0467700 0.2802820 - 11 90.4393690 0.3484000 - 12 43.0207130 0.2217050 - 13 19.1905550 0.0400180 - 14 9.4257160 -0.0021380 - 15 4.6052430 0.0017220 - 16 2.0378340 -0.0008020 - 17 0.9800320 0.0003560 -S 17 - 1 5309148.1000000 -0.0000010 - 2 794951.6500000 -0.0000100 - 3 180907.5600000 -0.0000530 - 4 51241.9330000 -0.0002240 - 5 16717.4490000 -0.0008180 - 6 6035.2659000 -0.0026590 - 7 2353.8571000 -0.0078790 - 8 976.1464600 -0.0212220 - 9 425.4356300 -0.0514220 - 10 193.0467700 -0.1067020 - 11 90.4393690 -0.1746860 - 12 43.0207130 -0.1560410 - 13 19.1905550 0.1293230 - 14 9.4257160 0.5384640 - 15 4.6052430 0.4357080 - 16 2.0378340 0.0681170 - 17 0.9800320 -0.0024360 -S 16 - 1 794951.6500000 0.0000040 - 2 180907.5600000 0.0000180 - 3 51241.9330000 0.0000810 - 4 16717.4490000 0.0002890 - 5 6035.2659000 0.0009510 - 6 2353.8571000 0.0028120 - 7 976.1464600 0.0076020 - 8 425.4356300 0.0185920 - 9 193.0467700 0.0390850 - 10 90.4393690 0.0664980 - 11 43.0207130 0.0620460 - 12 19.1905550 -0.0562490 - 13 9.4257160 -0.3180890 - 14 4.6052430 -0.4058270 - 15 2.0378340 0.1704320 - 16 0.9800320 0.6975960 -S 1 - 1 0.4456250 1.0000000 -S 1 - 1 0.1064170 1.0000000 -S 1 - 1 0.0525710 1.0000000 -S 1 - 1 0.0243570 1.0000000 -P 10 - 1 7999.8045000 0.0000880 - 2 1894.4515000 0.0007770 - 3 615.1874800 0.0044040 - 4 234.9274100 0.0186640 - 5 99.2137530 0.0620720 - 6 44.9161400 0.1590770 - 7 21.2497170 0.2969700 - 8 10.3304580 0.3688010 - 9 5.1049800 0.2348260 - 10 2.4406900 0.0493560 -P 10 - 1 7999.8045000 -0.0000290 - 2 1894.4515000 -0.0002610 - 3 615.1874800 -0.0014820 - 4 234.9274100 -0.0063570 - 5 99.2137530 -0.0214770 - 6 44.9161400 -0.0571340 - 7 21.2497170 -0.1104660 - 8 10.3304580 -0.1481470 - 9 5.1049800 -0.0554260 - 10 2.4406900 0.2455620 -P 1 - 1 1.1512050 1.0000000 -P 1 - 1 0.5295560 1.0000000 -P 1 - 1 0.2211900 1.0000000 -P 1 - 1 0.0880000 1.0000000 -P 1 - 1 0.0350000 1.0000000 -P 1 - 1 0.0140000 1.0000000 -D 4 - 1 89.5692010 0.0019660 - 2 26.5843560 0.0147190 - 3 9.7710320 0.0582080 - 4 3.9619330 0.1581680 -D 1 - 1 1.6892690 1.0000000 -D 1 - 1 0.7156710 1.0000000 -D 1 - 1 0.2938110 1.0000000 -D 1 - 1 0.1108310 1.0000000 -D 1 - 1 0.0440000 1.0000000 -F 1 - 1 2.7440000 1.0000000 -F 1 - 1 0.9800000 1.0000000 -F 1 - 1 0.3500000 1.0000000 -G 1 - 1 0.6300000 1.0000000 - - diff --git a/data/basis/cc-pv5z b/data/basis/cc-pv5z index 6900f274..2dd70cbd 100644 --- a/data/basis/cc-pv5z +++ b/data/basis/cc-pv5z @@ -1,7216 +1,7912 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: cc-pV5Z +! Description: cc-pV5Z +! Role: orbital +! Version: 1 (Data from ccRepo/Grant Hill) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN -S 4 - 1 402.0000000 0.0002790 - 2 60.2400000 0.0021650 - 3 13.7300000 0.0112010 - 4 3.9050000 0.0448780 +S 8 +1 4.020000E+02 2.790000E-04 +2 6.024000E+01 2.165000E-03 +3 1.373000E+01 1.120100E-02 +4 3.905000E+00 4.487800E-02 +5 1.283000E+00 1.422990E-01 +6 4.655000E-01 3.309790E-01 +7 1.811000E-01 4.362690E-01 +8 7.279000E-02 1.764400E-01 S 1 - 1 1.2830000 1.0000000 +1 1.283000E+00 1.000000E+00 S 1 - 1 0.4655000 1.0000000 +1 4.655000E-01 1.000000E+00 S 1 - 1 0.1811000 1.0000000 +1 1.811000E-01 1.000000E+00 S 1 - 1 0.0727900 1.0000000 +1 7.279000E-02 1.000000E+00 P 1 - 1 4.5160000 1.0000000 +1 4.516000E+00 1.000000E+00 P 1 - 1 1.7120000 1.0000000 +1 1.712000E+00 1.000000E+00 P 1 - 1 0.6490000 1.0000000 +1 6.490000E-01 1.000000E+00 P 1 - 1 0.2460000 1.0000000 +1 2.460000E-01 1.000000E+00 D 1 - 1 2.9500000 1.0000000 +1 2.950000E+00 1.000000E+00 D 1 - 1 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1.296000E+00 1.000000E+00 P 1 - 1 0.4630000 1.0000000 +1 4.630000E-01 1.000000E+00 D 1 - 1 7.6660000 1.0000000 +1 7.666000E+00 1.000000E+00 D 1 - 1 2.6470000 1.0000000 +1 2.647000E+00 1.000000E+00 D 1 - 1 0.9140000 1.0000000 +1 9.140000E-01 1.000000E+00 F 1 - 1 5.4110000 1.0000000 +1 5.411000E+00 1.000000E+00 F 1 - 1 1.7070000 1.0000000 +1 1.707000E+00 1.000000E+00 G 1 - 1 3.4300000 1.0000000 +1 3.430000E+00 1.0000000 LITHIUM -S 10 - 1 29493.0000000 0.0000180 - 2 4417.1010000 0.0001410 - 3 1005.2230000 0.0007390 - 4 284.7009000 0.0031070 - 5 92.8654300 0.0111350 - 6 33.5117900 0.0346700 - 7 13.0418000 0.0921710 - 8 5.3575360 0.1995760 - 9 2.2793380 0.3288360 - 10 0.9939900 0.3459750 -S 10 - 1 29493.0000000 -0.0000030 - 2 4417.1010000 -0.0000220 - 3 1005.2230000 -0.0001150 - 4 284.7009000 -0.0004870 - 5 92.8654300 -0.0017460 - 6 33.5117900 -0.0055200 - 7 13.0418000 -0.0149280 - 8 5.3575360 -0.0342060 - 9 2.2793380 -0.0621550 - 10 0.9939900 -0.0959020 +S 14 +1 2.949300E+04 1.800000E-05 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2.191400E-01 1.000000E+00 D 1 - 1 0.0795700 1.0000000 +1 7.957000E-02 1.000000E+00 D 1 - 1 0.0283400 1.0000000 +1 2.834000E-02 1.000000E+00 F 1 - 1 0.0860000 1.0000000 +1 7.741000E-01 1.000000E+00 F 1 - 1 0.2580000 1.0000000 +1 2.580000E-01 1.000000E+00 F 1 - 1 0.7741000 1.0000000 +1 8.600000E-02 1.000000E+00 G 1 - 1 0.1012000 1.0000000 +1 3.023000E-01 1.000000E+00 G 1 - 1 0.3023000 1.0000000 +1 1.012000E-01 1.000000E+00 H 1 - 1 0.2534000 1.0000000 +1 2.534000E-01 1.0000000 SCANDIUM -S 27 - 1 1.194950E+08 6.485949E-08 - 2 2.149920E+07 4.284789E-07 - 3 4.807030E+06 2.485007E-06 - 4 1.284400E+06 1.142200E-05 - 5 3.965950E+05 4.446960E-05 - 6 1.375750E+05 1.513206E-04 - 7 5.236680E+04 4.641311E-04 - 8 2.145490E+04 1.311834E-03 - 9 9.316060E+03 3.474539E-03 - 10 4.235400E+03 8.703081E-03 - 11 1.997440E+03 2.066048E-02 - 12 9.704300E+02 4.605121E-02 - 13 4.832710E+02 9.414403E-02 - 14 2.458060E+02 1.684787E-01 - 15 1.273600E+02 2.427557E-01 - 16 6.707880E+01 2.400019E-01 - 17 3.583710E+01 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0.1156230 0.5415260 - 12 0.0529260 0.0798220 -P 12 - 1 50.5874000 0.0004710 - 2 31.5906000 -0.0005060 - 3 19.7305000 -0.0165620 - 4 12.3248000 0.0954490 - 5 7.6982400 -0.0949800 - 6 4.7632200 -0.2453950 - 7 1.6802200 0.6373810 - 8 0.9331860 0.8797360 - 9 0.4989040 -1.2780900 - 10 0.2484490 -0.7832380 - 11 0.1156230 0.9608010 - 12 0.0529260 0.2828430 -P 12 - 1 50.5874000 0.0058520 - 2 31.5906000 -0.0273330 - 3 19.7305000 0.0473740 - 4 12.3248000 0.0133890 - 5 7.6982400 0.0414600 - 6 4.7632200 -0.6358230 - 7 1.6802200 2.5600610 - 8 0.9331860 -1.6019820 - 9 0.4989040 -2.0350280 - 10 0.2484490 2.8242020 - 11 0.1156230 -0.7670580 - 12 0.0529260 -0.5063300 -P 12 - 1 50.5874000 0.0287000 - 2 31.5906000 -0.1526390 - 3 19.7305000 0.4666400 - 4 12.3248000 -1.0736960 - 5 7.6982400 1.4665880 - 6 4.7632200 -0.3475880 - 7 1.6802200 -4.4515830 - 8 0.9331860 8.6243800 - 9 0.4989040 -7.2754890 - 10 0.2484490 2.7515100 - 11 0.1156230 0.5647000 - 12 0.0529260 -1.0633800 -P 1 - 1 0.0238640 1.0000000 -D 10 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-0.6930140 -D 10 - 1 34.7251000 0.0092970 - 2 18.4921000 -0.0443470 - 3 11.5470000 0.0482340 - 4 5.3023800 0.2227540 - 5 1.8076600 -3.0458800 - 6 1.0508200 4.8903840 - 7 0.5992150 -2.3993660 - 8 0.3269350 -1.0524210 - 9 0.1699930 1.8297370 - 10 0.0845740 -0.4714890 -D 1 - 1 0.0394930 1.0000000 -F 1 - 1 1.6402000 1.0000000 -F 1 - 1 0.7838000 1.0000000 -F 1 - 1 0.3746000 1.0000000 -F 1 - 1 0.1790000 1.0000000 -G 1 - 1 1.9370000 1.0000000 -G 1 - 1 0.8085000 1.0000000 -G 1 - 1 0.3375000 1.0000000 -H 1 - 1 1.5067000 1.0000000 -H 1 - 1 0.5777000 1.0000000 -I 1 - 1 1.2206000 1.0000000 - -IRIDIUM -S 15 - 1 361.1680000 0.0000040 - 2 95.8674000 0.0004220 - 3 59.8527000 -0.0040300 - 4 36.8252000 0.0307260 - 5 23.0133000 -0.1493440 - 6 13.6810000 0.3885650 - 7 7.2456100 -0.2202300 - 8 4.5281600 -0.6578940 - 9 2.4987800 -0.0279080 - 10 1.5530900 0.5449680 - 11 0.9423020 0.5678570 - 12 0.5460880 0.2781940 - 13 0.2707930 0.0345870 - 14 0.1347530 0.0006840 - 15 0.0645530 0.0017070 -S 15 - 1 361.1680000 -0.0000030 - 2 95.8674000 -0.0001010 - 3 59.8527000 0.0011370 - 4 36.8252000 -0.0097400 - 5 23.0133000 0.0502470 - 6 13.6810000 -0.1366010 - 7 7.2456100 0.0874040 - 8 4.5281600 0.2420290 - 9 2.4987800 0.0058910 - 10 1.5530900 -0.2514300 - 11 0.9423020 -0.3171260 - 12 0.5460880 -0.2305500 - 13 0.2707930 0.0921320 - 14 0.1347530 0.4742620 - 15 0.0645530 0.5251200 -S 15 - 1 361.1680000 -0.0000120 - 2 95.8674000 0.0000220 - 3 59.8527000 0.0011840 - 4 36.8252000 -0.0162530 - 5 23.0133000 0.0943350 - 6 13.6810000 -0.2669410 - 7 7.2456100 0.1671060 - 8 4.5281600 0.5184990 - 9 2.4987800 0.0818770 - 10 1.5530900 -0.7655880 - 11 0.9423020 -1.1753020 - 12 0.5460880 0.4390200 - 13 0.2707930 1.6679210 - 14 0.1347530 0.1623000 - 15 0.0645530 -0.9114440 -S 15 - 1 361.1680000 -0.0000430 - 2 95.8674000 0.0009120 - 3 59.8527000 -0.0024220 - 4 36.8252000 -0.0123750 - 5 23.0133000 0.1191320 - 6 13.6810000 -0.3734900 - 7 7.2456100 0.1842790 - 8 4.5281600 0.9847650 - 9 2.4987800 0.3903310 - 10 1.5530900 -3.3148990 - 11 0.9423020 -0.6367640 - 12 0.5460880 4.7062010 - 13 0.2707930 -1.2718210 - 14 0.1347530 -2.2196150 - 15 0.0645530 1.0516060 -S 15 - 1 361.1680000 0.0001580 - 2 95.8674000 -0.0045610 - 3 59.8527000 0.0190690 - 4 36.8252000 -0.0278300 - 5 23.0133000 -0.0770850 - 6 13.6810000 0.3776980 - 7 7.2456100 0.2467920 - 8 4.5281600 -2.9518890 - 9 2.4987800 1.7915660 - 10 1.5530900 8.4440360 - 11 0.9423020 -12.7502280 - 12 0.5460880 3.6778990 - 13 0.2707930 4.6672140 - 14 0.1347530 -4.5177760 - 15 0.0645530 0.5860350 -S 15 - 1 361.1680000 0.0008230 - 2 95.8674000 -0.0264250 - 3 59.8527000 0.1204600 - 4 36.8252000 -0.3013830 - 5 23.0133000 0.4065180 - 6 13.6810000 -0.3126660 - 7 7.2456100 2.5994090 - 8 4.5281600 -10.1706390 - 9 2.4987800 19.6716040 - 10 1.5530900 -12.5903850 - 11 0.9423020 -9.0398800 - 12 0.5460880 18.1973900 - 13 0.2707930 -13.0305380 - 14 0.1347530 5.0367020 - 15 0.0645530 0.6544030 -S 1 - 1 0.0305960 1.0000000 -P 12 - 1 53.1489000 -0.0001030 - 2 33.1807000 0.0025820 - 3 20.7203000 -0.0250280 - 4 12.9411000 0.1092320 - 5 8.0825100 -0.1054160 - 6 4.9702700 -0.2259200 - 7 1.7771000 0.3652150 - 8 0.9950100 0.4810560 - 9 0.5365460 0.2820320 - 10 0.2710670 0.0645840 - 11 0.1272520 0.0048890 - 12 0.0586070 0.0007820 -P 12 - 1 53.1489000 0.0000390 - 2 33.1807000 -0.0008160 - 3 20.7203000 0.0077660 - 4 12.9411000 -0.0345780 - 5 8.0825100 0.0360390 - 6 4.9702700 0.0691030 - 7 1.7771000 -0.1335600 - 8 0.9950100 -0.1988110 - 9 0.5365460 -0.1141680 - 10 0.2710670 0.1535450 - 11 0.1272520 0.4405510 - 12 0.0586070 0.4502280 -P 12 - 1 53.1489000 -0.0000300 - 2 33.1807000 -0.0010390 - 3 20.7203000 0.0137040 - 4 12.9411000 -0.0653110 - 5 8.0825100 0.0677430 - 6 4.9702700 0.1416070 - 7 1.7771000 -0.2919340 - 8 0.9950100 -0.4527000 - 9 0.5365460 -0.0364810 - 10 0.2710670 0.6228330 - 11 0.1272520 0.4918100 - 12 0.0586070 0.0711760 -P 12 - 1 53.1489000 -0.0011260 - 2 33.1807000 0.0040110 - 3 20.7203000 0.0061050 - 4 12.9411000 -0.0757750 - 5 8.0825100 0.0665900 - 6 4.9702700 0.2985190 - 7 1.7771000 -0.8076210 - 8 0.9950100 -0.7711620 - 9 0.5365460 1.4513640 - 10 0.2710670 0.5601930 - 11 0.1272520 -0.9311020 - 12 0.0586070 -0.2665940 -P 12 - 1 53.1489000 0.0046160 - 2 33.1807000 -0.0212600 - 3 20.7203000 0.0324680 - 4 12.9411000 0.0409210 - 5 8.0825100 0.0091310 - 6 4.9702700 -0.6754230 - 7 1.7771000 3.0768790 - 8 0.9950100 -2.6418560 - 9 0.5365460 -1.2075110 - 10 0.2710670 2.5945410 - 11 0.1272520 -0.8176030 - 12 0.0586070 -0.4631340 -P 12 - 1 53.1489000 0.0465730 - 2 33.1807000 -0.2446060 - 3 20.7203000 0.7206110 - 4 12.9411000 -1.5722170 - 5 8.0825100 2.1856100 - 6 4.9702700 -0.9564670 - 7 1.7771000 -4.1001950 - 8 0.9950100 8.7850890 - 9 0.5365460 -8.0886650 - 10 0.2710670 3.5879200 - 11 0.1272520 0.1045200 - 12 0.0586070 -0.8912610 -P 1 - 1 0.0264540 1.0000000 -D 10 - 1 43.8130000 0.0001190 - 2 19.8991000 -0.0011270 - 3 12.4262000 0.0081710 - 4 5.6402700 -0.0616520 - 5 1.8794500 0.1618800 - 6 1.0692500 0.2756330 - 7 0.5995540 0.3042190 - 8 0.3259080 0.2590940 - 9 0.1707020 0.1672860 - 10 0.0861840 0.0688650 -D 10 - 1 43.8130000 -0.0001920 - 2 19.8991000 0.0016040 - 3 12.4262000 -0.0098070 - 4 5.6402700 0.0722610 - 5 1.8794500 -0.2126390 - 6 1.0692500 -0.4143280 - 7 0.5995540 -0.2072930 - 8 0.3259080 0.2166400 - 9 0.1707020 0.4503280 - 10 0.0861840 0.3260470 -D 10 - 1 43.8130000 0.0006010 - 2 19.8991000 -0.0044620 - 3 12.4262000 0.0187110 - 4 5.6402700 -0.1203430 - 5 1.8794500 0.5070940 - 6 1.0692500 0.5686510 - 7 0.5995540 -0.5572300 - 8 0.3259080 -0.7057520 - 9 0.1707020 0.0897640 - 10 0.0861840 0.5713880 -D 10 - 1 43.8130000 0.0019920 - 2 19.8991000 -0.0144700 - 3 12.4262000 0.0443120 - 4 5.6402700 -0.2210940 - 5 1.8794500 1.3855020 - 6 1.0692500 -0.4492360 - 7 0.5995540 -1.6111680 - 8 0.3259080 1.0072380 - 9 0.1707020 0.7000400 - 10 0.0861840 -0.5103520 -D 10 - 1 43.8130000 0.0066070 - 2 19.8991000 -0.0416800 - 3 12.4262000 0.0540540 - 4 5.6402700 0.1831770 - 5 1.8794500 -2.8487810 - 6 1.0692500 4.7681860 - 7 0.5995540 -2.6811700 - 8 0.3259080 -0.6021470 - 9 0.1707020 1.4415890 - 10 0.0861840 -0.1580950 -D 1 - 1 0.0410370 1.0000000 -F 1 - 1 1.8012000 1.0000000 -F 1 - 1 0.8781000 1.0000000 -F 1 - 1 0.4281000 1.0000000 -F 1 - 1 0.2087000 1.0000000 -G 1 - 1 2.1503000 1.0000000 -G 1 - 1 0.9139000 1.0000000 -G 1 - 1 0.3884000 1.0000000 -H 1 - 1 1.6762000 1.0000000 -H 1 - 1 0.6562000 1.0000000 -I 1 - 1 1.3796000 1.0000000 - -PLATINUM -S 15 - 1 413.6000000 0.0000060 - 2 103.5350000 0.0004160 - 3 64.1243000 -0.0038720 - 4 39.8615000 0.0264020 - 5 24.7987000 -0.1193560 - 6 13.9302000 0.3575240 - 7 7.8013800 -0.1644950 - 8 4.8699100 -0.6967770 - 9 2.7428100 -0.0777230 - 10 1.7119200 0.5375150 - 11 1.0158000 0.6169060 - 12 0.5725730 0.2761470 - 13 0.2878640 0.0315070 - 14 0.1415920 0.0018730 - 15 0.0675100 0.0015970 -S 15 - 1 413.6000000 -0.0000030 - 2 103.5350000 -0.0001160 - 3 64.1243000 0.0011680 - 4 39.8615000 -0.0085740 - 5 24.7987000 0.0407120 - 6 13.9302000 -0.1279210 - 7 7.8013800 0.0692260 - 8 4.8699100 0.2586680 - 9 2.7428100 0.0219490 - 10 1.7119200 -0.2466890 - 11 1.0158000 -0.3419970 - 12 0.5725730 -0.2239690 - 13 0.2878640 0.0985710 - 14 0.1415920 0.4687040 - 15 0.0675100 0.5216110 -S 15 - 1 413.6000000 -0.0000090 - 2 103.5350000 -0.0001020 - 3 64.1243000 0.0016960 - 4 39.8615000 -0.0155390 - 5 24.7987000 0.0798540 - 6 13.9302000 -0.2597120 - 7 7.8013800 0.1412320 - 8 4.8699100 0.5472760 - 9 2.7428100 0.1708990 - 10 1.7119200 -0.8336090 - 11 1.0158000 -1.2372210 - 12 0.5725730 0.5347410 - 13 0.2878640 1.6196050 - 14 0.1415920 0.0999360 - 15 0.0675100 -0.8380750 -S 15 - 1 413.6000000 -0.0000230 - 2 103.5350000 0.0001920 - 3 64.1243000 0.0006930 - 4 39.8615000 -0.0173180 - 5 24.7987000 0.1061720 - 6 13.9302000 -0.3657080 - 7 7.8013800 0.1730430 - 8 4.8699100 0.9047650 - 9 2.7428100 0.7788370 - 10 1.7119200 -3.6748070 - 11 1.0158000 -0.2814290 - 12 0.5725730 4.3832080 - 13 0.2878640 -1.3107940 - 14 0.1415920 -2.0136030 - 15 0.0675100 0.8160260 -S 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2.704857 0.92782300 - 8 1.353018 0.14320400 - 9 0.660873 -1.06020200 - 10 0.309149 0.16045200 - 11 0.133879 0.65854200 -D 11 - 1 270.014061 0.00011500 - 2 100.161579 0.00099700 - 3 43.530609 0.04174200 - 4 21.262419 0.22376100 - 5 10.577821 0.73092800 - 6 5.343620 -0.86990000 - 7 2.704857 -0.85052900 - 8 1.353018 1.81569400 - 9 0.660873 -0.68110900 - 10 0.309149 -0.81728000 - 11 0.133879 0.88730900 -D 1 - 1 0.133879 1.00000000 -F 1 - 1 0.588643 1.00000000 -F 1 - 1 1.645556 1.00000000 -F 1 - 1 4.600166 1.00000000 -F 1 - 1 12.859800 1.00000000 -G 1 - 1 1.280919 1.00000000 -G 1 - 1 3.621387 1.00000000 -G 1 - 1 10.238310 1.00000000 -H 1 - 1 2.421611 1.00000000 -H 1 - 1 7.511113 1.00000000 -I 1 - 1 5.639501 1.00000000 - diff --git a/data/basis/cc-pv6z b/data/basis/cc-pv6z index 53f322ca..460349be 100644 --- a/data/basis/cc-pv6z +++ b/data/basis/cc-pv6z @@ -1,1327 +1,1686 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: cc-pV6Z +! Description: cc-pV6Z +! Role: orbital +! Version: 1 (Data from ccRepo/Grant Hill) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN -S 5 - 1 1776.7755600 0.0000440 - 2 254.0177120 0.0003720 - 3 54.6980390 0.0020940 - 4 15.0183440 0.0088630 - 5 4.91507800 0.0305400 +S 10 +1 1.776776E+03 4.400000E-05 +2 2.540177E+02 3.720000E-04 +3 5.469804E+01 2.094000E-03 +4 1.501834E+01 8.863000E-03 +5 4.915078E+00 3.054000E-02 +6 1.794924E+00 9.034200E-02 +7 7.107160E-01 2.132390E-01 +8 3.048020E-01 3.523500E-01 +9 1.380460E-01 3.396570E-01 +10 6.215700E-02 1.073300E-01 S 1 - 1 1.79492400 1.0000000 +1 1.794924E+00 1.000000E+00 S 1 - 1 0.71071600 1.0000000 +1 7.107160E-01 1.000000E+00 S 1 - 1 0.30480200 1.0000000 +1 3.048020E-01 1.000000E+00 S 1 - 1 0.13804600 1.0000000 +1 1.380460E-01 1.000000E+00 S 1 - 1 0.06215700 1.0000000 +1 6.215700E-02 1.000000E+00 P 1 - 1 8.6490000 1.0000000 +1 8.649000E+00 1.000000E+00 P 1 - 1 3.4300000 1.0000000 +1 3.430000E+00 1.000000E+00 P 1 - 1 1.3600000 1.0000000 +1 1.360000E+00 1.000000E+00 P 1 - 1 0.5390000 1.0000000 +1 5.390000E-01 1.000000E+00 P 1 - 1 0.2140000 1.0000000 +1 2.140000E-01 1.000000E+00 D 1 - 1 4.4530000 1.0000000 +1 4.453000E+00 1.000000E+00 D 1 - 1 1.9580000 1.0000000 +1 1.958000E+00 1.000000E+00 D 1 - 1 0.8610000 1.0000000 +1 8.610000E-01 1.000000E+00 D 1 - 1 0.3780000 1.0000000 +1 3.780000E-01 1.000000E+00 F 1 - 1 4.1000000 1.0000000 +1 4.100000E+00 1.000000E+00 F 1 - 1 1.7800000 1.0000000 +1 1.780000E+00 1.000000E+00 F 1 - 1 0.7730000 1.0000000 +1 7.730000E-01 1.000000E+00 G 1 - 1 3.1990000 1.0000000 +1 3.199000E+00 1.000000E+00 G 1 - 1 1.3260000 1.0000000 +1 1.326000E+00 1.000000E+00 H 1 - 1 2.6530000 1.0000000 +1 2.653000E+00 1.0000000 HELIUM -S 5 - 1 4785.0000000 0.0000006 - 2 717.0000000 0.0000047 - 3 163.2000000 0.0000244 - 4 46.2600000 0.0001012 - 5 15.1000000 0.0003486 +S 10 +1 4.785000E+03 6.000000E-07 +2 7.170000E+02 4.700000E-06 +3 1.632000E+02 2.440000E-05 +4 4.626000E+01 1.012000E-04 +5 1.510000E+01 3.486000E-04 +6 5.437000E+00 9.841000E-04 +7 2.088000E+00 2.163100E-03 +8 8.297000E-01 3.490500E-03 +9 3.366000E-01 3.466000E-03 +10 1.369000E-01 1.151900E-03 S 1 - 1 5.4370000 1.0000000 +1 5.437000E+00 1.000000E+00 S 1 - 1 2.0880000 1.0000000 +1 2.088000E+00 1.000000E+00 S 1 - 1 0.8297000 1.0000000 +1 8.297000E-01 1.000000E+00 S 1 - 1 0.3366000 1.0000000 +1 3.366000E-01 1.000000E+00 S 1 - 1 0.1369000 1.0000000 +1 1.369000E-01 1.000000E+00 P 1 - 1 0.3870000 1.0000000 +1 1.610400E+01 1.000000E+00 P 1 - 1 0.9840000 1.0000000 +1 6.342000E+00 1.000000E+00 P 1 - 1 2.4980000 1.0000000 +1 2.498000E+00 1.000000E+00 P 1 - 1 6.3420000 1.0000000 +1 9.840000E-01 1.000000E+00 P 1 - 1 16.1040000 1.0000000 +1 3.870000E-01 1.000000E+00 D 1 - 1 0.7470000 1.0000000 +1 1.249800E+01 1.000000E+00 D 1 - 1 1.9100000 1.0000000 +1 4.886000E+00 1.000000E+00 D 1 - 1 4.8860000 1.0000000 +1 1.910000E+00 1.000000E+00 D 1 - 1 12.4980000 1.0000000 +1 7.470000E-01 1.000000E+00 F 1 - 1 1.2920000 1.0000000 +1 9.276000E+00 1.000000E+00 F 1 - 1 3.4620000 1.0000000 +1 3.462000E+00 1.000000E+00 F 1 - 1 9.2760000 1.0000000 +1 1.292000E+00 1.000000E+00 G 1 - 1 2.2360000 1.0000000 +1 6.586000E+00 1.000000E+00 G 1 - 1 6.5860000 1.0000000 +1 2.236000E+00 1.000000E+00 H 1 - 1 4.1590000 1.0000000 +1 4.159000E+00 1.0000000 + +BERYLLIUM +S 16 +1 1.265123E+05 6.000000E-06 +2 1.894250E+04 4.800000E-05 +3 4.310410E+03 2.530000E-04 +4 1.220800E+03 1.069000E-03 +5 3.982400E+02 3.877000E-03 +6 1.437550E+02 1.245900E-02 +7 5.605460E+01 3.571400E-02 +8 2.321620E+01 8.957500E-02 +9 1.006370E+01 1.881250E-01 +10 4.506500E+00 3.092940E-01 +11 2.068810E+00 3.385690E-01 +12 9.539860E-01 1.674830E-01 +13 3.458830E-01 1.390100E-02 +14 1.674570E-01 -3.146000E-03 +15 7.587000E-02 1.019000E-03 +16 3.443800E-02 -2.430000E-04 +S 16 +1 1.265123E+05 -1.000000E-06 +2 1.894250E+04 -9.000000E-06 +3 4.310410E+03 -4.600000E-05 +4 1.220800E+03 -1.950000E-04 +5 3.982400E+02 -7.090000E-04 +6 1.437550E+02 -2.286000E-03 +7 5.605460E+01 -6.655000E-03 +8 2.321620E+01 -1.708300E-02 +9 1.006370E+01 -3.811400E-02 +10 4.506500E+00 -7.022600E-02 +11 2.068810E+00 -1.087690E-01 +12 9.539860E-01 -1.052950E-01 +13 3.458830E-01 9.149900E-02 +14 1.674570E-01 3.997420E-01 +15 7.587000E-02 4.895350E-01 +16 3.443800E-02 1.519730E-01 +S 1 +1 9.539860E-01 1.000000E+00 +S 1 +1 3.458830E-01 1.000000E+00 +S 1 +1 1.674570E-01 1.000000E+00 +S 1 +1 7.587000E-02 1.000000E+00 +S 1 +1 3.443800E-02 1.000000E+00 +P 9 +1 7.408560E+01 2.580000E-04 +2 1.756670E+01 2.089000E-03 +3 5.614890E+00 9.699000E-03 +4 2.033690E+00 3.218600E-02 +5 7.918620E-01 9.417500E-02 +6 3.334800E-01 2.316570E-01 +7 1.485770E-01 3.852750E-01 +8 6.778800E-02 3.477230E-01 +9 3.060300E-02 1.012060E-01 +P 1 +1 7.918620E-01 1.000000E+00 +P 1 +1 3.334800E-01 1.000000E+00 +P 1 +1 1.485770E-01 1.000000E+00 +P 1 +1 6.778800E-02 1.000000E+00 +P 1 +1 3.060300E-02 1.000000E+00 +D 1 +1 2.085500E+00 1.000000E+00 +D 1 +1 1.044900E+00 1.000000E+00 +D 1 +1 5.235000E-01 1.000000E+00 +D 1 +1 2.623000E-01 1.000000E+00 +D 1 +1 1.314000E-01 1.000000E+00 +F 1 +1 1.675100E+00 1.000000E+00 +F 1 +1 8.242000E-01 1.000000E+00 +F 1 +1 4.055000E-01 1.000000E+00 +F 1 +1 1.995000E-01 1.000000E+00 +G 1 +1 7.784000E-01 1.000000E+00 +G 1 +1 4.496000E-01 1.000000E+00 +G 1 +1 2.597000E-01 1.000000E+00 +H 1 +1 7.282000E-01 1.000000E+00 +H 1 +1 3.464000E-01 1.000000E+00 +I 1 +1 6.007000E-01 1.0000000 BORON -S 11 - 1 210400.0000000 0.00000583 - 2 31500.0000000 0.00004532 - 3 7169.0000000 0.00023838 - 4 2030.0000000 0.00100570 - 5 662.5000000 0.00364496 - 6 239.2000000 0.01173628 - 7 93.2600000 0.03380702 - 8 38.6400000 0.08556593 - 9 16.7800000 0.18260322 - 10 7.5410000 0.30583760 - 11 3.4820000 0.34080347 -S 11 - 1 210400.0000000 -0.00000118 - 2 31500.0000000 -0.00000915 - 3 7169.0000000 -0.00004819 - 4 2030.0000000 -0.00020306 - 5 662.5000000 -0.00073917 - 6 239.2000000 -0.00238603 - 7 93.2600000 -0.00698654 - 8 38.6400000 -0.01811594 - 9 16.7800000 -0.04123129 - 10 7.5410000 -0.07781353 - 11 3.4820000 -0.12123181 +S 16 +1 2.104000E+05 5.830000E-06 +2 3.150000E+04 4.532000E-05 +3 7.169000E+03 2.383800E-04 +4 2.030000E+03 1.005700E-03 +5 6.625000E+02 3.644960E-03 +6 2.392000E+02 1.173628E-02 +7 9.326000E+01 3.380702E-02 +8 3.864000E+01 8.556593E-02 +9 1.678000E+01 1.826032E-01 +10 7.541000E+00 3.058376E-01 +11 3.482000E+00 3.408035E-01 +12 1.618000E+00 1.753504E-01 +13 6.270000E-01 1.721834E-02 +14 2.934000E-01 -2.319770E-03 +15 1.310000E-01 1.017480E-03 +16 5.815000E-02 -1.848300E-04 +S 16 +1 2.104000E+05 -1.180000E-06 +2 3.150000E+04 -9.150000E-06 +3 7.169000E+03 -4.819000E-05 +4 2.030000E+03 -2.030600E-04 +5 6.625000E+02 -7.391700E-04 +6 2.392000E+02 -2.386030E-03 +7 9.326000E+01 -6.986540E-03 +8 3.864000E+01 -1.811594E-02 +9 1.678000E+01 -4.123129E-02 +10 7.541000E+00 -7.781353E-02 +11 3.482000E+00 -1.212318E-01 +12 1.618000E+00 -1.084302E-01 +13 6.270000E-01 1.101651E-01 +14 2.934000E-01 4.192185E-01 +15 1.310000E-01 4.725292E-01 +16 5.815000E-02 1.429450E-01 S 1 - 1 1.6180000 1.0000000 +1 1.618000E+00 1.000000E+00 S 1 - 1 0.6270000 1.0000000 +1 6.270000E-01 1.000000E+00 S 1 - 1 0.2934000 1.0000000 +1 2.934000E-01 1.000000E+00 S 1 - 1 0.1310000 1.0000000 +1 1.310000E-01 1.000000E+00 S 1 - 1 0.0581500 1.0000000 -P 5 - 1 192.5000000 0.00013490 - 2 45.6400000 0.00114741 - 3 14.7500000 0.00584793 - 4 5.5030000 0.02117091 - 5 2.2220000 0.06266872 +1 5.815000E-02 1.000000E+00 +P 10 +1 1.925000E+02 1.349000E-04 +2 4.564000E+01 1.147410E-03 +3 1.475000E+01 5.847930E-03 +4 5.503000E+00 2.117091E-02 +5 2.222000E+00 6.266872E-02 +6 9.590000E-01 1.530276E-01 +7 4.314000E-01 2.779789E-01 +8 1.969000E-01 3.588891E-01 +9 9.033000E-02 2.795015E-01 +10 4.066000E-02 7.532647E-02 P 1 - 1 0.9590000 1.0000000 +1 9.590000E-01 1.000000E+00 P 1 - 1 0.4314000 1.0000000 +1 4.314000E-01 1.000000E+00 P 1 - 1 0.1969000 1.0000000 +1 1.969000E-01 1.000000E+00 P 1 - 1 0.0903300 1.0000000 +1 9.033000E-02 1.000000E+00 P 1 - 1 0.0406600 1.0000000 +1 4.066000E-02 1.000000E+00 D 1 - 1 2.8860000 1.0000000 +1 2.886000E+00 1.000000E+00 D 1 - 1 1.2670000 1.0000000 +1 1.267000E+00 1.000000E+00 D 1 - 1 0.5560000 1.0000000 +1 5.560000E-01 1.000000E+00 D 1 - 1 0.2440000 1.0000000 +1 2.440000E-01 1.000000E+00 D 1 - 1 0.1070000 1.0000000 +1 1.070000E-01 1.000000E+00 F 1 - 1 1.6510000 1.0000000 +1 1.651000E+00 1.000000E+00 F 1 - 1 0.8002000 1.0000000 +1 8.002000E-01 1.000000E+00 F 1 - 1 0.3878000 1.0000000 +1 3.878000E-01 1.000000E+00 F 1 - 1 0.1880000 1.0000000 +1 1.880000E-01 1.000000E+00 G 1 - 1 1.6469000 1.0000000 +1 1.646900E+00 1.000000E+00 G 1 - 1 0.7889000 1.0000000 +1 7.889000E-01 1.000000E+00 G 1 - 1 0.3779000 1.0000000 +1 3.779000E-01 1.000000E+00 H 1 - 1 1.3120000 1.0000000 +1 1.312000E+00 1.000000E+00 H 1 - 1 0.5806000 1.0000000 +1 5.806000E-01 1.000000E+00 I 1 - 1 0.9847000 1.0000000 +1 9.847000E-01 1.0000000 CARBON -S 11 - 1 312100.0000000 0.00000567 - 2 46740.0000000 0.00004410 - 3 10640.0000000 0.00023190 - 4 3013.0000000 0.00097897 - 5 982.8000000 0.00355163 - 6 354.8000000 0.01144061 - 7 138.4000000 0.03299855 - 8 57.3500000 0.08405347 - 9 24.9200000 0.18067613 - 10 11.2300000 0.30491140 - 11 5.2010000 0.34141570 -S 11 - 1 312100.0000000 -0.00000121 - 2 46740.0000000 -0.00000939 - 3 10640.0000000 -0.00004947 - 4 3013.0000000 -0.00020857 - 5 982.8000000 -0.00076015 - 6 354.8000000 -0.00245469 - 7 138.4000000 -0.00720153 - 8 57.3500000 -0.01880742 - 9 24.9200000 -0.04325001 - 10 11.2300000 -0.08259733 - 11 5.2010000 -0.12857592 +S 16 +1 3.121000E+05 5.670000E-06 +2 4.674000E+04 4.410000E-05 +3 1.064000E+04 2.319000E-04 +4 3.013000E+03 9.789700E-04 +5 9.828000E+02 3.551630E-03 +6 3.548000E+02 1.144061E-02 +7 1.384000E+02 3.299855E-02 +8 5.735000E+01 8.405347E-02 +9 2.492000E+01 1.806761E-01 +10 1.123000E+01 3.049114E-01 +11 5.201000E+00 3.414157E-01 +12 2.426000E+00 1.771787E-01 +13 9.673000E-01 1.892227E-02 +14 4.456000E-01 -1.711210E-03 +15 1.971000E-01 1.035780E-03 +16 8.635000E-02 -1.520400E-04 +S 16 +1 3.121000E+05 -1.210000E-06 +2 4.674000E+04 -9.390000E-06 +3 1.064000E+04 -4.947000E-05 +4 3.013000E+03 -2.085700E-04 +5 9.828000E+02 -7.601500E-04 +6 3.548000E+02 -2.454690E-03 +7 1.384000E+02 -7.201530E-03 +8 5.735000E+01 -1.880742E-02 +9 2.492000E+01 -4.325001E-02 +10 1.123000E+01 -8.259733E-02 +11 5.201000E+00 -1.285759E-01 +12 2.426000E+00 -1.076028E-01 +13 9.673000E-01 1.240773E-01 +14 4.456000E-01 4.285177E-01 +15 1.971000E-01 4.612332E-01 +16 8.635000E-02 1.376166E-01 S 1 - 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1 0.8871000 1.0000000 +1 8.871000E-01 1.000000E+00 I 1 - 1 1.5066000 1.0000000 - - +1 1.506600E+00 1.0000000 +$END \ No newline at end of file diff --git a/data/basis/cc-pv8z b/data/basis/cc-pv8z index b0b3be0d..12f099d9 100644 --- a/data/basis/cc-pv8z +++ b/data/basis/cc-pv8z @@ -1,204 +1,245 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: cc-pV8Z +! Description: cc-pV8Z +! Role: orbital +! Version: 0 (Data from the original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN -S 8 - 1 13940.8000000 0.00000301 - 2 3471.4300000 0.00000544 - 3 1903.1800000 0.00001785 - 4 623.2860000 0.00007195 - 5 290.3600000 0.00012055 - 6 126.5850000 0.00052527 - 7 44.6955000 0.00201384 - 8 16.0038000 0.00687086 +S 15 +1 13940.8000000 0.00000301 +2 3471.4300000 0.00000544 +3 1903.1800000 0.00001785 +4 623.2860000 0.00007195 +5 290.3600000 0.00012055 +6 126.5850000 0.00052527 +7 44.6955000 0.00201384 +8 16.0038000 0.00687086 +9 6.0805600 0.02095415 +10 2.4762200 0.05614039 +11 1.0757100 0.13038113 +12 0.4896820 0.25186989 +13 0.2297860 0.35225121 +14 0.1099655 0.26587036 +15 0.0523230 0.05787678 S 1 - 1 6.0805600 1.0000000 +1 6.0805600 1.0000000 S 1 - 1 2.4762200 1.0000000 +1 2.4762200 1.0000000 S 1 - 1 1.0757100 1.0000000 +1 1.0757100 1.0000000 S 1 - 1 0.4896820 1.0000000 +1 0.4896820 1.0000000 S 1 - 1 0.2297860 1.0000000 +1 0.2297860 1.0000000 S 1 - 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: cc-pV9Z +! Description: V7Z6P Valence Octuple Zeta + Polarization on All Atoms +! Role: orbital +! Version: 0 (Data from the original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + NEON -S 14 - 1 23015748.0000000 0.96756722E-07 - 2 3406478.0000000 0.76022733E-06 - 3 766405.0000000 0.41194508E-05 - 4 209480.0000000 0.18538108E-04 - 5 65557.0000000 0.71219188E-04 - 6 22993.0000000 0.23862683E-03 - 7 8855.0800000 0.72101492E-03 - 8 3650.9900000 0.20419452E-02 - 9 1573.2200000 0.55616242E-02 - 10 697.0050000 0.014639531 - 11 315.6520000 0.036543265 - 12 146.4430000 0.083450105 - 13 69.7874000 0.166351823 - 14 34.1501000 0.270049550 -S 14 - 1 23015748.0000000 -0.22720964E-07 - 2 3406478.0000000 -0.17853772E-06 - 3 766405.0000000 -0.96732804E-06 - 4 209480.0000000 -0.43539656E-05 - 5 65557.0000000 -0.16725280E-04 - 6 22993.0000000 -0.56068386E-04 - 7 8855.0800000 -0.16947290E-03 - 8 3650.9900000 -0.48085599E-03 - 9 1573.2200000 -0.13136901E-02 - 10 697.0050000 -0.34855166E-02 - 11 315.6520000 -0.88381618E-02 - 12 146.4430000 -0.020871370 - 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1 0.0438000 1.0000000 -P 1 - 1 0.0438000 1.0000000 -D 1 - 1 1.0970000 1.0000000 -D 1 - 1 0.3180000 1.0000000 -F 1 - 1 0.7610000 1.0000000 - -NITROGEN -S 10 - 1 11420.0000000 0.0005230 - 2 1712.0000000 0.0040450 - 3 389.3000000 0.0207750 - 4 110.0000000 0.0807270 - 5 35.5700000 0.2330740 - 6 12.5400000 0.4335010 - 7 4.6440000 0.3474720 - 8 1.2930000 0.0412620 - 9 0.5118000 -0.0085080 - 10 0.1787000 0.0023840 -S 10 - 1 11420.0000000 -0.0001150 - 2 1712.0000000 -0.0008950 - 3 389.3000000 -0.0046240 - 4 110.0000000 -0.0185280 - 5 35.5700000 -0.0573390 - 6 12.5400000 -0.1320760 - 7 4.6440000 -0.1725100 - 8 1.2930000 0.1518140 - 9 0.5118000 0.5999440 - 10 0.1787000 0.3874620 -S 1 - 1 1.2930000 1.0000000 -S 1 - 1 0.1787000 1.0000000 -P 5 - 1 26.6300000 0.0146700 - 2 5.9480000 0.0917640 - 3 1.7420000 0.2986830 - 4 0.5550000 0.4984870 - 5 0.1725000 0.3370230 -P 1 - 1 0.5550000 1.0000000 -P 1 - 1 0.1725000 1.0000000 -S 1 - 1 0.0639000 1.0000000 -P 1 - 1 0.0639000 1.0000000 -D 1 - 1 1.6540000 1.0000000 -D 1 - 1 0.4690000 1.0000000 -F 1 - 1 1.0930000 1.0000000 - -OXYGEN -S 10 - 1 15330.0000000 0.0005080 - 2 2299.0000000 0.0039290 - 3 522.4000000 0.0202430 - 4 147.3000000 0.0791810 - 5 47.5500000 0.2306870 - 6 16.7600000 0.4331180 - 7 6.2070000 0.3502600 - 8 1.7520000 0.0427280 - 9 0.6882000 -0.0081540 - 10 0.2384000 0.0023810 -S 10 - 1 15330.0000000 -0.0001150 - 2 2299.0000000 -0.0008950 - 3 522.4000000 -0.0046360 - 4 147.3000000 -0.0187240 - 5 47.5500000 -0.0584630 - 6 16.7600000 -0.1364630 - 7 6.2070000 -0.1757400 - 8 1.7520000 0.1609340 - 9 0.6882000 0.6034180 - 10 0.2384000 0.3787650 -S 1 - 1 1.7520000 1.0000000 -S 1 - 1 0.2384000 1.0000000 -P 5 - 1 34.4600000 0.0159280 - 2 7.7490000 0.0997400 - 3 2.2800000 0.3104920 - 4 0.7156000 0.4910260 - 5 0.2140000 0.3363370 -P 1 - 1 0.7156000 1.0000000 -P 1 - 1 0.2140000 1.0000000 -S 1 - 1 0.0845000 1.0000000 -P 1 - 1 0.0845000 1.0000000 -D 1 - 1 2.3140000 1.0000000 -D 1 - 1 0.6450000 1.0000000 -F 1 - 1 1.4280000 1.0000000 - -SULFUR -S 15 - 1 374100.0000000 0.542140E-04 - 2 56050.0000000 0.420855E-03 - 3 12760.0000000 0.220698E-02 - 4 3615.0000000 0.919258E-02 - 5 1183.0000000 0.321123E-01 - 6 428.8000000 0.946683E-01 - 7 167.8000000 0.223630E+00 - 8 69.4700000 0.374393E+00 - 9 29.8400000 0.329108E+00 - 10 12.7200000 0.847038E-01 - 11 5.2440000 0.440851E-03 - 12 2.2190000 0.164827E-02 - 13 0.7767000 -0.622332E-03 - 14 0.3490000 0.301306E-03 - 15 0.1322000 -0.841290E-04 -S 15 - 1 374100.0000000 -0.149837E-04 - 2 56050.0000000 -0.116198E-03 - 3 12760.0000000 -0.611583E-03 - 4 3615.0000000 -0.255370E-02 - 5 1183.0000000 -0.908708E-02 - 6 428.8000000 -0.277045E-01 - 7 167.8000000 -0.720020E-01 - 8 69.4700000 -0.146439E+00 - 9 29.8400000 -0.195150E+00 - 10 12.7200000 0.819193E-02 - 11 5.2440000 0.516601E+00 - 12 2.2190000 0.542178E+00 - 13 0.7767000 0.688430E-01 - 14 0.3490000 -0.918072E-02 - 15 0.1322000 0.226832E-02 -S 15 - 1 374100.0000000 0.435066E-05 - 2 56050.0000000 0.337140E-04 - 3 12760.0000000 0.177674E-03 - 4 3615.0000000 0.741116E-03 - 5 1183.0000000 0.264591E-02 - 6 428.8000000 0.807487E-02 - 7 167.8000000 0.212276E-01 - 8 69.4700000 0.438323E-01 - 9 29.8400000 0.612716E-01 - 10 12.7200000 -0.361510E-02 - 11 5.2440000 -0.204510E+00 - 12 2.2190000 -0.381871E+00 - 13 0.7767000 0.826844E-01 - 14 0.3490000 0.714147E+00 - 15 0.1322000 0.393791E+00 -S 1 - 1 0.7767000 1.0000000 -S 1 - 1 0.1322000 1.0000000 -P 9 - 1 574.4000000 0.242264E-02 - 2 135.8000000 0.192796E-01 - 3 43.1900000 0.885401E-01 - 4 15.8700000 0.254654E+00 - 5 6.2080000 0.433984E+00 - 6 2.4830000 0.354953E+00 - 7 0.8688000 0.618941E-01 - 8 0.3229000 -0.502977E-02 - 9 0.1098000 0.209813E-02 -P 9 - 1 574.4000000 -0.620102E-03 - 2 135.8000000 -0.493882E-02 - 3 43.1900000 -0.232647E-01 - 4 15.8700000 -0.685195E-01 - 5 6.2080000 -0.123896E+00 - 6 2.4830000 -0.969499E-01 - 7 0.8688000 0.228215E+00 - 8 0.3229000 0.569394E+00 - 9 0.1098000 0.366302E+00 -P 1 - 1 0.8688000 1.0000000 -P 1 - 1 0.1098000 1.0000000 -S 1 - 1 0.0405000 1.0000000 -P 1 - 1 0.0405000 1.0000000 -D 1 - 1 3.7560000 1.0000000 -D 1 - 1 0.8120000 1.0000000 -D 1 - 1 0.2730000 1.0000000 -F 1 - 1 0.5570000 1.0000000 - -CHLORINE -S 15 - 1 456100.0000000 0.492970E-04 - 2 68330.0000000 0.383029E-03 - 3 15550.0000000 0.200854E-02 - 4 4405.0000000 0.838558E-02 - 5 1439.0000000 0.294703E-01 - 6 520.4000000 0.878325E-01 - 7 203.1000000 0.211473E+00 - 8 83.9600000 0.365364E+00 - 9 36.2000000 0.340884E+00 - 10 15.8300000 0.102133E+00 - 11 6.3340000 0.311675E-02 - 12 2.6940000 0.105751E-02 - 13 0.9768000 -0.378000E-03 - 14 0.4313000 0.156136E-03 - 15 0.1625000 -0.514126E-04 -S 15 - 1 456100.0000000 -0.138304E-04 - 2 68330.0000000 -0.107279E-03 - 3 15550.0000000 -0.565083E-03 - 4 4405.0000000 -0.236135E-02 - 5 1439.0000000 -0.845886E-02 - 6 520.4000000 -0.259638E-01 - 7 203.1000000 -0.686362E-01 - 8 83.9600000 -0.141874E+00 - 9 36.2000000 -0.199319E+00 - 10 15.8300000 -0.195662E-01 - 11 6.3340000 0.499741E+00 - 12 2.6940000 0.563736E+00 - 13 0.9768000 0.790325E-01 - 14 0.4313000 -0.835091E-02 - 15 0.1625000 0.232456E-02 -S 15 - 1 456100.0000000 0.418546E-05 - 2 68330.0000000 0.324395E-04 - 3 15550.0000000 0.171105E-03 - 4 4405.0000000 0.714176E-03 - 5 1439.0000000 0.256705E-02 - 6 520.4000000 0.788552E-02 - 7 203.1000000 0.210867E-01 - 8 83.9600000 0.442264E-01 - 9 36.2000000 0.651670E-01 - 10 15.8300000 0.603012E-02 - 11 6.3340000 -0.206495E+00 - 12 2.6940000 -0.405871E+00 - 13 0.9768000 0.759558E-01 - 14 0.4313000 0.725661E+00 - 15 0.1625000 0.394423E+00 -S 1 - 1 0.9768000 1.0000000 -S 1 - 1 0.1625000 1.0000000 -P 9 - 1 663.3000000 0.240448E-02 - 2 156.8000000 0.192148E-01 - 3 49.9800000 0.885097E-01 - 4 18.4200000 0.256020E+00 - 5 7.2400000 0.436927E+00 - 6 2.9220000 0.350334E+00 - 7 1.0220000 0.585495E-01 - 8 0.3818000 -0.458423E-02 - 9 0.1301000 0.226970E-02 -P 9 - 1 663.3000000 -0.652145E-03 - 2 156.8000000 -0.519445E-02 - 3 49.9800000 -0.246938E-01 - 4 18.4200000 -0.728167E-01 - 5 7.2400000 -0.134030E+00 - 6 2.9220000 -0.947742E-01 - 7 1.0220000 0.262289E+00 - 8 0.3818000 0.564667E+00 - 9 0.1301000 0.341250E+00 -P 1 - 1 1.0220000 1.0000000 -P 1 - 1 0.1301000 1.0000000 -S 1 - 1 0.0483000 1.0000000 -P 1 - 1 0.0483000 1.0000000 -D 1 - 1 4.6100000 1.0000000 -D 1 - 1 1.0110000 1.0000000 -D 1 - 1 0.3390000 1.0000000 -F 1 - 1 0.7060000 1.0000000 - - diff --git a/data/basis/cc-pvdz b/data/basis/cc-pvdz index 1685d42d..3d1a77e6 100644 --- a/data/basis/cc-pvdz +++ b/data/basis/cc-pvdz @@ -1,3371 +1,3609 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: cc-pVDZ +! Description: cc-pVDZ +! Role: orbital +! Version: 1 (Data from ccRepo/Grant Hill) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 +S 4 +1 1.301000E+01 1.968500E-02 +2 1.962000E+00 1.379770E-01 +3 4.446000E-01 4.781480E-01 +4 1.220000E-01 5.012400E-01 S 1 - 1 0.1220000 1.0000000 +1 1.220000E-01 1.000000E+00 P 1 - 1 0.7270000 1.0000000 +1 7.270000E-01 1.0000000 HELIUM -S 3 - 1 38.3600000 0.0238090 - 2 5.7700000 0.1548910 - 3 1.2400000 0.4699870 +S 4 +1 3.836000E+01 2.380900E-02 +2 5.770000E+00 1.548910E-01 +3 1.240000E+00 4.699870E-01 +4 2.976000E-01 5.130270E-01 S 1 - 1 0.2976000 1.0000000 +1 2.976000E-01 1.000000E+00 P 1 - 1 1.2750000 1.0000000 +1 1.275000E+00 1.0000000 LITHIUM -S 8 - 1 1469.0000000 0.0007660 - 2 220.5000000 0.0058920 - 3 50.2600000 0.0296710 - 4 14.2400000 0.1091800 - 5 4.5810000 0.2827890 - 6 1.5800000 0.4531230 - 7 0.5640000 0.2747740 - 8 0.0734500 0.0097510 -S 8 - 1 1469.0000000 -0.0001200 - 2 220.5000000 -0.0009230 - 3 50.2600000 -0.0046890 - 4 14.2400000 -0.0176820 - 5 4.5810000 -0.0489020 - 6 1.5800000 -0.0960090 - 7 0.5640000 -0.1363800 - 8 0.0734500 0.5751020 +S 9 +1 1.469000E+03 7.660000E-04 +2 2.205000E+02 5.892000E-03 +3 5.026000E+01 2.967100E-02 +4 1.424000E+01 1.091800E-01 +5 4.581000E+00 2.827890E-01 +6 1.580000E+00 4.531230E-01 +7 5.640000E-01 2.747740E-01 +8 7.345000E-02 9.751000E-03 +9 2.805000E-02 -3.180000E-03 +S 9 +1 1.469000E+03 -1.200000E-04 +2 2.205000E+02 -9.230000E-04 +3 5.026000E+01 -4.689000E-03 +4 1.424000E+01 -1.768200E-02 +5 4.581000E+00 -4.890200E-02 +6 1.580000E+00 -9.600900E-02 +7 5.640000E-01 -1.363800E-01 +8 7.345000E-02 5.751020E-01 +9 2.805000E-02 5.176610E-01 S 1 - 1 0.0280500 1.0000000 -P 3 - 1 1.5340000 0.0227840 - 2 0.2749000 0.1391070 - 3 0.0736200 0.5003750 +1 2.805000E-02 1.000000E+00 +P 4 +1 1.534000E+00 2.278400E-02 +2 2.749000E-01 1.391070E-01 +3 7.362000E-02 5.003750E-01 +4 2.403000E-02 5.084740E-01 P 1 - 1 0.0240300 1.0000000 +1 2.403000E-02 1.000000E+00 D 1 - 1 0.1239000 1.0000000 +1 1.144000E-01 1.0000000 BERYLLIUM -S 8 - 1 2940.0000000 0.0006800 - 2 441.2000000 0.0052360 - 3 100.5000000 0.0266060 - 4 28.4300000 0.0999930 - 5 9.1690000 0.2697020 - 6 3.1960000 0.4514690 - 7 1.1590000 0.2950740 - 8 0.1811000 0.0125870 -S 8 - 1 2940.0000000 -0.0001230 - 2 441.2000000 -0.0009660 - 3 100.5000000 -0.0048310 - 4 28.4300000 -0.0193140 - 5 9.1690000 -0.0532800 - 6 3.1960000 -0.1207230 - 7 1.1590000 -0.1334350 - 8 0.1811000 0.5307670 +S 9 +1 2.940000E+03 6.800000E-04 +2 4.412000E+02 5.236000E-03 +3 1.005000E+02 2.660600E-02 +4 2.843000E+01 9.999300E-02 +5 9.169000E+00 2.697020E-01 +6 3.196000E+00 4.514690E-01 +7 1.159000E+00 2.950740E-01 +8 1.811000E-01 1.258700E-02 +9 5.890000E-02 -3.756000E-03 +S 9 +1 2.940000E+03 -1.230000E-04 +2 4.412000E+02 -9.660000E-04 +3 1.005000E+02 -4.831000E-03 +4 2.843000E+01 -1.931400E-02 +5 9.169000E+00 -5.328000E-02 +6 3.196000E+00 -1.207230E-01 +7 1.159000E+00 -1.334350E-01 +8 1.811000E-01 5.307670E-01 +9 5.890000E-02 5.801170E-01 S 1 - 1 0.0589000 1.0000000 -P 3 - 1 3.6190000 0.0291110 - 2 0.7110000 0.1693650 - 3 0.1951000 0.5134580 +1 5.890000E-02 1.000000E+00 +P 4 +1 3.619000E+00 2.911100E-02 +2 7.110000E-01 1.693650E-01 +3 1.951000E-01 5.134580E-01 +4 6.018000E-02 4.793380E-01 P 1 - 1 0.0601800 1.0000000 +1 6.018000E-02 1.000000E+00 D 1 - 1 0.2380000 1.0000000 +1 2.354000E-01 1.0000000 BORON -S 8 - 1 4570.0000000 0.0006960 - 2 685.9000000 0.0053530 - 3 156.5000000 0.0271340 - 4 44.4700000 0.1013800 - 5 14.4800000 0.2720550 - 6 5.1310000 0.4484030 - 7 1.8980000 0.2901230 - 8 0.3329000 0.0143220 -S 8 - 1 4570.0000000 -0.0001390 - 2 685.9000000 -0.0010970 - 3 156.5000000 -0.0054440 - 4 44.4700000 -0.0219160 - 5 14.4800000 -0.0597510 - 6 5.1310000 -0.1387320 - 7 1.8980000 -0.1314820 - 8 0.3329000 0.5395260 +S 9 +1 4.570000E+03 6.960000E-04 +2 6.859000E+02 5.353000E-03 +3 1.565000E+02 2.713400E-02 +4 4.447000E+01 1.013800E-01 +5 1.448000E+01 2.720550E-01 +6 5.131000E+00 4.484030E-01 +7 1.898000E+00 2.901230E-01 +8 3.329000E-01 1.432200E-02 +9 1.043000E-01 -3.486000E-03 +S 9 +1 4.570000E+03 -1.390000E-04 +2 6.859000E+02 -1.097000E-03 +3 1.565000E+02 -5.444000E-03 +4 4.447000E+01 -2.191600E-02 +5 1.448000E+01 -5.975100E-02 +6 5.131000E+00 -1.387320E-01 +7 1.898000E+00 -1.314820E-01 +8 3.329000E-01 5.395260E-01 +9 1.043000E-01 5.807740E-01 S 1 - 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1 3.179500E-02 1.0000000 -D 7 - 1 7.761150E+01 3.595000E-03 - 2 2.291590E+01 2.521000E-02 - 3 8.279540E+00 9.478600E-02 - 4 3.309930E+00 2.303630E-01 - 5 1.358630E+00 3.528940E-01 - 6 5.413500E-01 3.704140E-01 - 7 2.023560E-01 2.457180E-01 -D 7 - 1 7.761150E+01 -3.818000E-03 - 2 2.291590E+01 -2.671700E-02 - 3 8.279540E+00 -1.036900E-01 - 4 3.309930E+00 -2.476890E-01 - 5 1.358630E+00 -3.115230E-01 - 6 5.413500E-01 -2.282700E-02 - 7 2.023560E-01 5.697260E-01 +1 3.179500E-02 1.000000E+00 +D 8 +1 7.761150E+01 3.595000E-03 +2 2.291590E+01 2.521000E-02 +3 8.279540E+00 9.478600E-02 +4 3.309930E+00 2.303630E-01 +5 1.358630E+00 3.528940E-01 +6 5.413500E-01 3.704140E-01 +7 2.023560E-01 2.457180E-01 +8 6.756800E-02 6.099300E-02 +D 8 +1 7.761150E+01 -3.818000E-03 +2 2.291590E+01 -2.671700E-02 +3 8.279540E+00 -1.036900E-01 +4 3.309930E+00 -2.476890E-01 +5 1.358630E+00 -3.115230E-01 +6 5.413500E-01 -2.282700E-02 +7 2.023560E-01 5.697260E-01 +8 6.756800E-02 4.194930E-01 D 1 - 1 6.756800E-02 1.0000000 +1 6.756800E-02 1.000000E+00 F 2 - 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18 1.467570E-01 1.834049E+00 - 19 7.058300E-02 -9.333240E-01 +S 20 +1 4.316265E+06 8.048803E-06 +2 6.463424E+05 6.258306E-05 +3 1.470897E+05 3.290239E-04 +4 4.166152E+04 1.387355E-03 +5 1.359077E+04 5.023256E-03 +6 4.905750E+03 1.610140E-02 +7 1.912746E+03 4.590034E-02 +8 7.926043E+02 1.136154E-01 +9 3.448065E+02 2.283869E-01 +10 1.558999E+02 3.221159E-01 +11 7.223091E+01 2.383661E-01 +12 3.272506E+01 7.404667E-02 +13 1.566762E+01 9.214197E-02 +14 7.503483E+00 9.339790E-02 +15 3.312223E+00 1.573965E-02 +16 1.558471E+00 -4.186682E-04 +17 6.839140E-01 5.376318E-05 +18 1.467570E-01 -3.816654E-05 +19 7.058300E-02 4.319603E-05 +20 3.144900E-02 -3.401019E-06 +S 20 +1 4.316265E+06 -4.155954E-06 +2 6.463424E+05 -3.231401E-05 +3 1.470897E+05 -1.699525E-04 +4 4.166152E+04 -7.171369E-04 +5 1.359077E+04 -2.603625E-03 +6 4.905750E+03 -8.399109E-03 +7 1.912746E+03 -2.434109E-02 +8 7.926043E+02 -6.251948E-02 +9 3.448065E+02 -1.365929E-01 +10 1.558999E+02 -2.312707E-01 +11 7.223091E+01 -2.383734E-01 +12 3.272506E+01 3.123837E-02 +13 1.566762E+01 5.086818E-01 +14 7.503483E+00 4.987695E-01 +15 3.312223E+00 9.033552E-02 +16 1.558471E+00 -6.005337E-03 +17 6.839140E-01 2.312454E-04 +18 1.467570E-01 -5.643680E-04 +19 7.058300E-02 4.992260E-04 +20 3.144900E-02 -1.015293E-04 +S 20 +1 4.316265E+06 9.532178E-07 +2 6.463424E+05 7.414605E-06 +3 1.470897E+05 3.898393E-05 +4 4.166152E+04 1.647152E-04 +5 1.359077E+04 5.985980E-04 +6 4.905750E+03 1.942390E-03 +7 1.912746E+03 5.687237E-03 +8 7.926043E+02 1.501329E-02 +9 3.448065E+02 3.452455E-02 +10 1.558999E+02 6.495820E-02 +11 7.223091E+01 7.716194E-02 +12 3.272506E+01 -1.873411E-02 +13 1.566762E+01 -3.009185E-01 +14 7.503483E+00 -4.554661E-01 +15 3.312223E+00 1.286463E-01 +16 1.558471E+00 7.183316E-01 +17 6.839140E-01 4.051743E-01 +18 1.467570E-01 2.168227E-02 +19 7.058300E-02 -8.343566E-03 +20 3.144900E-02 3.658979E-03 +S 20 +1 4.316265E+06 -2.063008E-07 +2 6.463424E+05 -1.604169E-06 +3 1.470897E+05 -8.438437E-06 +4 4.166152E+04 -3.563151E-05 +5 1.359077E+04 -1.295998E-04 +6 4.905750E+03 -4.201534E-04 +7 1.912746E+03 -1.231954E-03 +8 7.926043E+02 -3.248922E-03 +9 3.448065E+02 -7.493717E-03 +10 1.558999E+02 -1.410102E-02 +11 7.223091E+01 -1.691600E-02 +12 3.272506E+01 4.218996E-03 +13 1.566762E+01 6.833810E-02 +14 7.503483E+00 1.098201E-01 +15 3.312223E+00 -4.009005E-02 +16 1.558471E+00 -2.174739E-01 +17 6.839140E-01 -2.465135E-01 +18 1.467570E-01 2.731435E-01 +19 7.058300E-02 5.748321E-01 +20 3.144900E-02 3.012713E-01 +S 20 +1 4.316265E+06 -4.009367E-07 +2 6.463424E+05 -3.189255E-06 +3 1.470897E+05 -1.623079E-05 +4 4.166152E+04 -7.157920E-05 +5 1.359077E+04 -2.463958E-04 +6 4.905750E+03 -8.544907E-04 +7 1.912746E+03 -2.307593E-03 +8 7.926043E+02 -6.728292E-03 +9 3.448065E+02 -1.366165E-02 +10 1.558999E+02 -3.062240E-02 +11 7.223091E+01 -2.631137E-02 +12 3.272506E+01 -9.760183E-03 +13 1.566762E+01 1.801906E-01 +14 7.503483E+00 1.529634E-01 +15 3.312223E+00 5.505413E-02 +16 1.558471E+00 -9.551364E-01 +17 6.839140E-01 2.586813E-01 +18 1.467570E-01 1.834049E+00 +19 7.058300E-02 -9.333240E-01 +20 3.144900E-02 -6.981605E-01 S 1 - 1 3.144900E-02 1.0000000 -P 15 - 1 1.774569E+04 4.100000E-05 - 2 4.200721E+03 3.690000E-04 - 3 1.364429E+03 2.129000E-03 - 4 5.220806E+02 9.369000E-03 - 5 2.214595E+02 3.309700E-02 - 6 1.009096E+02 9.443100E-02 - 7 4.840115E+01 2.080770E-01 - 8 2.398536E+01 3.323330E-01 - 9 1.218250E+01 3.329870E-01 - 10 6.242298E+00 1.568430E-01 - 11 3.110944E+00 2.154900E-02 - 12 1.509958E+00 -2.095000E-03 - 13 7.108450E-01 -1.739000E-03 - 14 2.731900E-01 -3.000000E-04 - 15 1.042330E-01 2.900000E-05 -P 15 - 1 1.774569E+04 -1.500000E-05 - 2 4.200721E+03 -1.300000E-04 - 3 1.364429E+03 -7.510000E-04 - 4 5.220806E+02 -3.329000E-03 - 5 2.214595E+02 -1.191200E-02 - 6 1.009096E+02 -3.493300E-02 - 7 4.840115E+01 -7.998900E-02 - 8 2.398536E+01 -1.346360E-01 - 9 1.218250E+01 -1.385980E-01 - 10 6.242298E+00 3.027800E-02 - 11 3.110944E+00 3.332160E-01 - 12 1.509958E+00 4.561530E-01 - 13 7.108450E-01 2.850510E-01 - 14 2.731900E-01 4.614400E-02 - 15 1.042330E-01 -3.249000E-03 -P 15 - 1 1.774569E+04 3.000000E-06 - 2 4.200721E+03 2.900000E-05 - 3 1.364429E+03 1.650000E-04 - 4 5.220806E+02 7.340000E-04 - 5 2.214595E+02 2.626000E-03 - 6 1.009096E+02 7.725000E-03 - 7 4.840115E+01 1.773300E-02 - 8 2.398536E+01 3.005500E-02 - 9 1.218250E+01 3.109400E-02 - 10 6.242298E+00 -1.004800E-02 - 11 3.110944E+00 -8.830600E-02 - 12 1.509958E+00 -1.298240E-01 - 13 7.108450E-01 -7.693700E-02 - 14 2.731900E-01 2.126610E-01 - 15 1.042330E-01 5.730610E-01 -P 15 - 1 1.774569E+04 5.000000E-06 - 2 4.200721E+03 4.200000E-05 - 3 1.364429E+03 2.410000E-04 - 4 5.220806E+02 1.085000E-03 - 5 2.214595E+02 3.831000E-03 - 6 1.009096E+02 1.142300E-02 - 7 4.840115E+01 2.579200E-02 - 8 2.398536E+01 4.481800E-02 - 9 1.218250E+01 4.459800E-02 - 10 6.242298E+00 -1.117700E-02 - 11 3.110944E+00 -1.381340E-01 - 12 1.509958E+00 -1.882850E-01 - 13 7.108450E-01 -1.073990E-01 - 14 2.731900E-01 4.448630E-01 - 15 1.042330E-01 6.402390E-01 +1 3.144900E-02 1.000000E+00 +P 16 +1 1.774569E+04 4.100000E-05 +2 4.200721E+03 3.690000E-04 +3 1.364429E+03 2.129000E-03 +4 5.220806E+02 9.369000E-03 +5 2.214595E+02 3.309700E-02 +6 1.009096E+02 9.443100E-02 +7 4.840115E+01 2.080770E-01 +8 2.398536E+01 3.323330E-01 +9 1.218250E+01 3.329870E-01 +10 6.242298E+00 1.568430E-01 +11 3.110944E+00 2.154900E-02 +12 1.509958E+00 -2.095000E-03 +13 7.108450E-01 -1.739000E-03 +14 2.731900E-01 -3.000000E-04 +15 1.042330E-01 2.900000E-05 +16 3.829100E-02 -1.100000E-05 +P 16 +1 1.774569E+04 -1.500000E-05 +2 4.200721E+03 -1.300000E-04 +3 1.364429E+03 -7.510000E-04 +4 5.220806E+02 -3.329000E-03 +5 2.214595E+02 -1.191200E-02 +6 1.009096E+02 -3.493300E-02 +7 4.840115E+01 -7.998900E-02 +8 2.398536E+01 -1.346360E-01 +9 1.218250E+01 -1.385980E-01 +10 6.242298E+00 3.027800E-02 +11 3.110944E+00 3.332160E-01 +12 1.509958E+00 4.561530E-01 +13 7.108450E-01 2.850510E-01 +14 2.731900E-01 4.614400E-02 +15 1.042330E-01 -3.249000E-03 +16 3.829100E-02 1.357000E-03 +P 16 +1 1.774569E+04 3.000000E-06 +2 4.200721E+03 2.900000E-05 +3 1.364429E+03 1.650000E-04 +4 5.220806E+02 7.340000E-04 +5 2.214595E+02 2.626000E-03 +6 1.009096E+02 7.725000E-03 +7 4.840115E+01 1.773300E-02 +8 2.398536E+01 3.005500E-02 +9 1.218250E+01 3.109400E-02 +10 6.242298E+00 -1.004800E-02 +11 3.110944E+00 -8.830600E-02 +12 1.509958E+00 -1.298240E-01 +13 7.108450E-01 -7.693700E-02 +14 2.731900E-01 2.126610E-01 +15 1.042330E-01 5.730610E-01 +16 3.829100E-02 3.696510E-01 +P 16 +1 1.774569E+04 5.000000E-06 +2 4.200721E+03 4.200000E-05 +3 1.364429E+03 2.410000E-04 +4 5.220806E+02 1.085000E-03 +5 2.214595E+02 3.831000E-03 +6 1.009096E+02 1.142300E-02 +7 4.840115E+01 2.579200E-02 +8 2.398536E+01 4.481800E-02 +9 1.218250E+01 4.459800E-02 +10 6.242298E+00 -1.117700E-02 +11 3.110944E+00 -1.381340E-01 +12 1.509958E+00 -1.882850E-01 +13 7.108450E-01 -1.073990E-01 +14 2.731900E-01 4.448630E-01 +15 1.042330E-01 6.402390E-01 +16 3.829100E-02 6.445700E-02 P 1 - 1 3.829100E-02 1.0000000 -D 7 - 1 1.133440E+02 3.530000E-03 - 2 3.364140E+01 2.578400E-02 - 3 1.233100E+01 9.911900E-02 - 4 4.994780E+00 2.390730E-01 - 5 2.072800E+00 3.571990E-01 - 6 8.307530E-01 3.621880E-01 - 7 3.091780E-01 2.364610E-01 -D 7 - 1 1.133440E+02 -3.890000E-03 - 2 3.364140E+01 -2.844200E-02 - 3 1.233100E+01 -1.124290E-01 - 4 4.994780E+00 -2.742570E-01 - 5 2.072800E+00 -3.155460E-01 - 6 8.307530E-01 5.710900E-02 - 7 3.091780E-01 5.636040E-01 +1 3.829100E-02 1.000000E+00 +D 8 +1 1.133440E+02 3.530000E-03 +2 3.364140E+01 2.578400E-02 +3 1.233100E+01 9.911900E-02 +4 4.994780E+00 2.390730E-01 +5 2.072800E+00 3.571990E-01 +6 8.307530E-01 3.621880E-01 +7 3.091780E-01 2.364610E-01 +8 1.001300E-01 6.011800E-02 +D 8 +1 1.133440E+02 -3.890000E-03 +2 3.364140E+01 -2.844200E-02 +3 1.233100E+01 -1.124290E-01 +4 4.994780E+00 -2.742570E-01 +5 2.072800E+00 -3.155460E-01 +6 8.307530E-01 5.710900E-02 +7 3.091780E-01 5.636040E-01 +8 1.001300E-01 3.846370E-01 D 1 - 1 1.001300E-01 1.0000000 +1 1.001300E-01 1.000000E+00 F 2 - 1 3.224300E+00 4.222490E-01 - 2 7.758000E-01 7.714680E-01 +1 3.224300E+00 4.222490E-01 +2 7.758000E-01 7.714680E-01 COBALT -S 19 - 1 4.675675E+06 7.979026E-06 - 2 7.001615E+05 6.204071E-05 - 3 1.593373E+05 3.261735E-04 - 4 4.513046E+04 1.375360E-03 - 5 1.472238E+04 4.979997E-03 - 6 5.314222E+03 1.596434E-02 - 7 2.072018E+03 4.552086E-02 - 8 8.586188E+02 1.127385E-01 - 9 3.735497E+02 2.268262E-01 - 10 1.689229E+02 3.203074E-01 - 11 7.829639E+01 2.374021E-01 - 12 3.552123E+01 7.477686E-02 - 13 1.704144E+01 9.581872E-02 - 14 8.173000E+00 9.649911E-02 - 15 3.610318E+00 1.623362E-02 - 16 1.697047E+00 -4.535497E-04 - 17 7.435320E-01 5.113519E-05 - 18 1.583440E-01 -4.174508E-05 - 19 7.503600E-02 4.027577E-05 -S 19 - 1 4.675675E+06 -4.200240E-06 - 2 7.001615E+05 -3.265831E-05 - 3 1.593373E+05 -1.717644E-04 - 4 4.513046E+04 -7.247853E-04 - 5 1.472238E+04 -2.631462E-03 - 6 5.314222E+03 -8.489272E-03 - 7 2.072018E+03 -2.460619E-02 - 8 8.586188E+02 -6.322059E-02 - 9 3.735497E+02 -1.381957E-01 - 10 1.689229E+02 -2.340680E-01 - 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1 3.626700E-02 1.0000000 -P 15 - 1 2.276057E+04 4.000000E-05 - 2 5.387679E+03 3.610000E-04 - 3 1.749945E+03 2.083000E-03 - 4 6.696653E+02 9.197000E-03 - 5 2.841948E+02 3.266000E-02 - 6 1.296077E+02 9.379500E-02 - 7 6.225415E+01 2.082740E-01 - 8 3.092964E+01 3.339930E-01 - 9 1.575827E+01 3.324930E-01 - 10 8.094211E+00 1.547280E-01 - 11 4.046921E+00 2.127100E-02 - 12 1.967869E+00 -1.690000E-03 - 13 9.252950E-01 -1.516000E-03 - 14 3.529920E-01 -2.420000E-04 - 15 1.273070E-01 2.300000E-05 -P 15 - 1 2.276057E+04 -1.500000E-05 - 2 5.387679E+03 -1.310000E-04 - 3 1.749945E+03 -7.550000E-04 - 4 6.696653E+02 -3.359000E-03 - 5 2.841948E+02 -1.208100E-02 - 6 1.296077E+02 -3.570300E-02 - 7 6.225415E+01 -8.250200E-02 - 8 3.092964E+01 -1.398900E-01 - 9 1.575827E+01 -1.407290E-01 - 10 8.094211E+00 3.876600E-02 - 11 4.046921E+00 3.426950E-01 - 12 1.967869E+00 4.523100E-01 - 13 9.252950E-01 2.770540E-01 - 14 3.529920E-01 4.388500E-02 - 15 1.273070E-01 -2.802000E-03 -P 15 - 1 2.276057E+04 3.000000E-06 - 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1 4.435600E-02 1.0000000 -D 7 - 1 1.738970E+02 2.700000E-03 - 2 5.188690E+01 2.090900E-02 - 3 1.934190E+01 8.440800E-02 - 4 7.975720E+00 2.139990E-01 - 5 3.398230E+00 3.359800E-01 - 6 1.409320E+00 3.573010E-01 - 7 5.488580E-01 2.645780E-01 -D 7 - 1 1.738970E+02 -3.363000E-03 - 2 5.188690E+01 -2.607900E-02 - 3 1.934190E+01 -1.082310E-01 - 4 7.975720E+00 -2.822170E-01 - 5 3.398230E+00 -3.471900E-01 - 6 1.409320E+00 2.671100E-02 - 7 5.488580E-01 4.920470E-01 +1 4.435600E-02 1.000000E+00 +D 8 +1 1.738970E+02 2.700000E-03 +2 5.188690E+01 2.090900E-02 +3 1.934190E+01 8.440800E-02 +4 7.975720E+00 2.139990E-01 +5 3.398230E+00 3.359800E-01 +6 1.409320E+00 3.573010E-01 +7 5.488580E-01 2.645780E-01 +8 1.901990E-01 1.039720E-01 +D 8 +1 1.738970E+02 -3.363000E-03 +2 5.188690E+01 -2.607900E-02 +3 1.934190E+01 -1.082310E-01 +4 7.975720E+00 -2.822170E-01 +5 3.398230E+00 -3.471900E-01 +6 1.409320E+00 2.671100E-02 +7 5.488580E-01 4.920470E-01 +8 1.901990E-01 4.384220E-01 D 1 - 1 1.901990E-01 1.0000000 +1 1.901990E-01 1.000000E+00 F 2 - 1 5.028600E+00 4.242800E-01 - 2 1.259400E+00 7.630250E-01 +1 5.028600E+00 4.242800E-01 +2 1.259400E+00 7.630250E-01 ZINC -S 19 - 1 5.820021E+06 8.549241E-06 - 2 8.715234E+05 6.647410E-05 - 3 1.983350E+05 3.494962E-04 - 4 5.617631E+04 1.473832E-03 - 5 1.832582E+04 5.338330E-03 - 6 6.614955E+03 1.712708E-02 - 7 2.579199E+03 4.894085E-02 - 8 1.068849E+03 1.217934E-01 - 9 4.651045E+02 2.476589E-01 - 10 2.104130E+02 3.582431E-01 - 11 9.761629E+01 2.798174E-01 - 12 4.438020E+01 6.857491E-02 - 13 2.142308E+01 -1.311092E-03 - 14 1.030891E+01 1.914001E-03 - 15 4.553645E+00 -8.759220E-04 - 16 2.132821E+00 3.740096E-04 - 17 9.296970E-01 -1.401399E-04 - 18 1.921470E-01 4.757132E-05 - 19 8.759500E-02 -3.642711E-05 -S 19 - 1 5.820021E+06 -2.640069E-06 - 2 8.715234E+05 -2.052720E-05 - 3 1.983350E+05 -1.079859E-04 - 4 5.617631E+04 -4.558577E-04 - 5 1.832582E+04 -1.657758E-03 - 6 6.614955E+03 -5.368492E-03 - 7 2.579199E+03 -1.571249E-02 - 8 1.068849E+03 -4.122558E-02 - 9 4.651045E+02 -9.406459E-02 - 10 2.104130E+02 -1.719954E-01 - 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1 4.628200E-02 1.0000000 -D 7 - 1 2.056177E+02 2.342000E-03 - 2 6.144981E+01 1.860600E-02 - 3 2.305689E+01 7.710200E-02 - 4 9.577739E+00 2.020260E-01 - 5 4.133734E+00 3.294540E-01 - 6 1.747518E+00 3.609760E-01 - 7 6.995600E-01 2.716570E-01 -D 7 - 1 2.056177E+02 3.279000E-03 - 2 6.144981E+01 2.617600E-02 - 3 2.305689E+01 1.113670E-01 - 4 9.577739E+00 3.045810E-01 - 5 4.133734E+00 3.862990E-01 - 6 1.747518E+00 -5.837500E-02 - 7 6.995600E-01 -5.388760E-01 +1 4.628200E-02 1.000000E+00 +D 8 +1 2.056177E+02 2.342000E-03 +2 6.144981E+01 1.860600E-02 +3 2.305689E+01 7.710200E-02 +4 9.577739E+00 2.020260E-01 +5 4.133734E+00 3.294540E-01 +6 1.747518E+00 3.609760E-01 +7 6.995600E-01 2.716570E-01 +8 2.516080E-01 1.049810E-01 +D 8 +1 2.056177E+02 3.279000E-03 +2 6.144981E+01 2.617600E-02 +3 2.305689E+01 1.113670E-01 +4 9.577739E+00 3.045810E-01 +5 4.133734E+00 3.862990E-01 +6 1.747518E+00 -5.837500E-02 +7 6.995600E-01 -5.388760E-01 +8 2.516080E-01 -3.454730E-01 D 1 - 1 2.516080E-01 1.0000000 +1 2.516080E-01 1.000000E+00 F 2 - 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7 0.1210690 0.6634730 -S 7 - 1 33.0133000 0.0274240 - 2 20.6658000 -0.1468310 - 3 12.9498000 0.2908580 - 4 4.7782300 -0.5801000 - 5 1.0858000 1.4204980 - 6 0.5000250 -0.6321790 - 7 0.1210690 -1.6875030 -S 1 - 1 0.0438810 1.0000000 -P 6 - 1 8.6759800 0.1394900 - 2 5.6538200 -0.3569770 - 3 1.4063900 0.4818040 - 4 0.6920560 0.5117960 - 5 0.3163520 0.1708180 - 6 0.1093090 0.0097820 -P 6 - 1 8.6759800 -0.0412390 - 2 5.6538200 0.1083450 - 3 1.4063900 -0.1688840 - 4 0.6920560 -0.2386860 - 5 0.3163520 0.0632430 - 6 0.1093090 0.6102210 -P 6 - 1 8.6759800 -0.0651350 - 2 5.6538200 0.1725300 - 3 1.4063900 -0.2649320 - 4 0.6920560 -0.4743410 - 5 0.3163520 0.3991830 - 6 0.1093090 0.8030920 -P 1 - 1 0.0385810 1.0000000 -D 5 - 1 8.6719700 0.0171910 - 2 5.4414200 -0.0665390 - 3 1.3750800 0.2711570 - 4 0.5838300 0.4487710 - 5 0.2293620 0.3778590 -D 5 - 1 8.6719700 -0.0203340 - 2 5.4414200 0.0775390 - 3 1.3750800 -0.3686920 - 4 0.5838300 -0.4745880 - 5 0.2293620 0.4599950 -D 1 - 1 0.0808850 1.0000000 -F 1 - 1 0.5533000 1.0000000 - -OSMIUM -S 7 - 1 34.5933000 0.0194050 - 2 21.6442000 -0.1468750 - 3 13.5521000 0.3551890 - 4 4.8950800 -0.7883690 - 5 1.1634600 0.9033000 - 6 0.5380840 0.4302560 - 7 0.1306730 0.0181640 -S 7 - 1 34.5933000 -0.0059240 - 2 21.6442000 0.0475810 - 3 13.5521000 -0.1198590 - 4 4.8950800 0.2905900 - 5 1.1634600 -0.4633260 - 6 0.5380840 -0.2910580 - 7 0.1306730 0.6489970 -S 7 - 1 34.5933000 0.0286790 - 2 21.6442000 -0.1533520 - 3 13.5521000 0.3066570 - 4 4.8950800 -0.6590400 - 5 1.1634600 1.6880660 - 6 0.5380840 -0.9098660 - 7 0.1306730 -1.5178370 -S 1 - 1 0.0469820 1.0000000 -P 6 - 1 9.1259400 0.1316100 - 2 5.8907300 -0.3487910 - 3 1.4397800 0.5276330 - 4 0.6929760 0.5000040 - 5 0.3084380 0.1387070 - 6 0.1086800 0.0055910 -P 6 - 1 9.1259400 -0.0379630 - 2 5.8907300 0.1036120 - 3 1.4397800 -0.1857190 - 4 0.6929760 -0.2213770 - 5 0.3084380 0.0960590 - 6 0.1086800 0.6029380 -P 6 - 1 9.1259400 -0.0676070 - 2 5.8907300 0.1858450 - 3 1.4397800 -0.3480470 - 4 0.6929760 -0.4511480 - 5 0.3084380 0.5586130 - 6 0.1086800 0.7068530 -P 1 - 1 0.0381830 1.0000000 -D 5 - 1 9.3395000 0.0158420 - 2 5.8557100 -0.0635100 - 3 1.4647600 0.2828700 - 4 0.6312200 0.4507810 - 5 0.2506620 0.3664550 -D 5 - 1 9.3395000 -0.0209240 - 2 5.8557100 0.0807150 - 3 1.4647600 -0.4242800 - 4 0.6312200 -0.4620180 - 5 0.2506620 0.5555660 -D 1 - 1 0.0891640 1.0000000 -F 1 - 1 0.6278000 1.0000000 - -IRIDIUM -S 7 - 1 36.0577000 0.0172890 - 2 22.5516000 -0.1359910 - 3 14.1116000 0.3386690 - 4 5.0447500 -0.7941690 - 5 1.2441700 0.9080010 - 6 0.5769240 0.4378070 - 7 0.1394660 0.0187690 -S 7 - 1 36.0577000 -0.0049480 - 2 22.5516000 0.0431240 - 3 14.1116000 -0.1138030 - 4 5.0447500 0.2953180 - 5 1.2441700 -0.4732180 - 6 0.5769240 -0.2840000 - 7 0.1394660 0.6351880 -S 7 - 1 36.0577000 0.0290550 - 2 22.5516000 -0.1546790 - 3 14.1116000 0.3116730 - 4 5.0447500 -0.7039290 - 5 1.2441700 1.8161160 - 6 0.5769240 -1.0291110 - 7 0.1394660 -1.4393180 -S 1 - 1 0.0497400 1.0000000 -P 6 - 1 9.5858000 0.1256510 - 2 6.1408800 -0.3433060 - 3 1.4976000 0.5536780 - 4 0.7141440 0.4910420 - 5 0.3120660 0.1228370 - 6 0.1151600 0.0033780 -P 6 - 1 9.5858000 -0.0379390 - 2 6.1408800 0.1069870 - 3 1.4976000 -0.2083670 - 4 0.7141440 -0.2217720 - 5 0.3120660 0.1266520 - 6 0.1151600 0.6103680 -P 6 - 1 9.5858000 -0.0740030 - 2 6.1408800 0.2101790 - 3 1.4976000 -0.4612670 - 4 0.7141440 -0.3768670 - 5 0.3120660 0.6521120 - 6 0.1151600 0.6073860 -P 1 - 1 0.0412770 1.0000000 -D 5 - 1 9.9606900 0.0154630 - 2 6.2430300 -0.0631200 - 3 1.5631700 0.2923090 - 4 0.6819400 0.4527480 - 5 0.2734460 0.3571590 -D 5 - 1 9.9606900 -0.0198010 - 2 6.2430300 0.0777020 - 3 1.5631700 -0.4252400 - 4 0.6819400 -0.4331870 - 5 0.2734460 0.4752470 -D 1 - 1 0.0980080 1.0000000 -F 1 - 1 0.7127000 1.0000000 - -PLATINUM -S 7 - 1 37.3750000 0.0156980 - 2 23.3685000 -0.1285150 - 3 14.6164000 0.3299960 - 4 5.2209620 -0.8039770 - 5 1.3267320 0.9127650 - 6 0.6163210 0.4444260 - 7 0.1480680 0.0192250 -S 7 - 1 37.3750000 -0.0041400 - 2 23.3685000 0.0396870 - 3 14.6164000 -0.1100630 - 4 5.2209620 0.3003960 - 5 1.3267320 -0.4809750 - 6 0.6163210 -0.2769970 - 7 0.1480680 0.6216130 -S 7 - 1 37.3750000 0.0303040 - 2 23.3685000 -0.1595530 - 3 14.6164000 0.3222870 - 4 5.2209620 -0.7469090 - 5 1.3267320 1.9183060 - 6 0.6163210 -1.1164460 - 7 0.1480680 -1.3836520 -S 1 - 1 0.0523910 1.0000000 -P 6 - 1 9.9926800 0.1240460 - 2 6.3831700 -0.3446320 - 3 1.5696500 0.5711200 - 4 0.7427790 0.4873560 - 5 0.3180200 0.1119590 - 6 0.1141460 0.0019280 -P 6 - 1 9.9926800 -0.0346870 - 2 6.3831700 0.0999320 - 3 1.5696500 -0.2018840 - 4 0.7427790 -0.1984590 - 5 0.3180200 0.1230340 - 6 0.1141460 0.5955770 -P 6 - 1 9.9926800 -0.0771530 - 2 6.3831700 0.2234940 - 3 1.5696500 -0.5228040 - 4 0.7427790 -0.3298980 - 5 0.3180200 0.7297730 - 6 0.1141460 0.5372880 -P 1 - 1 0.0398630 1.0000000 -D 5 - 1 10.4126000 0.0150800 - 2 6.5226600 -0.0622950 - 3 1.6643000 0.3006490 - 4 0.7342080 0.4539610 - 5 0.2974070 0.3490010 -D 5 - 1 10.4126000 -0.0198660 - 2 6.5226600 0.0796630 - 3 1.6643000 -0.4687940 - 4 0.7342080 -0.4051740 - 5 0.2974070 0.5192890 -D 1 - 1 0.1075990 1.0000000 -F 1 - 1 0.8018000 1.0000000 - - diff --git a/data/basis/cc-pvqz b/data/basis/cc-pvqz index f7575ab7..46cf7747 100644 --- a/data/basis/cc-pvqz +++ b/data/basis/cc-pvqz @@ -1,5486 +1,6029 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: cc-pVQZ +! Description: cc-pVQZ +! Role: orbital +! Version: 1 (Data from ccRepo/Grant Hill) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN -S 3 - 1 82.6400000 0.0020060 - 2 12.4100000 0.0153430 - 3 2.8240000 0.0755790 +S 6 +1 8.264000E+01 2.006000E-03 +2 1.241000E+01 1.534300E-02 +3 2.824000E+00 7.557900E-02 +4 7.977000E-01 2.568750E-01 +5 2.581000E-01 4.973680E-01 +6 8.989000E-02 2.961330E-01 S 1 - 1 0.7977000 1.0000000 +1 7.977000E-01 1.000000E+00 S 1 - 1 0.2581000 1.0000000 +1 2.581000E-01 1.000000E+00 S 1 - 1 0.0898900 1.0000000 +1 8.989000E-02 1.000000E+00 P 1 - 1 2.2920000 1.0000000 +1 2.292000E+00 1.000000E+00 P 1 - 1 0.8380000 1.0000000 +1 8.380000E-01 1.000000E+00 P 1 - 1 0.2920000 1.0000000 +1 2.920000E-01 1.000000E+00 D 1 - 1 2.0620000 1.0000000 +1 2.062000E+00 1.000000E+00 D 1 - 1 0.6620000 1.0000000 +1 6.620000E-01 1.000000E+00 F 1 - 1 1.3970000 1.0000000 +1 1.397000E+00 1.0000000 HELIUM -S 4 - 1 528.5000000 0.0009400 - 2 79.3100000 0.0072140 - 3 18.0500000 0.0359750 - 4 5.0850000 0.1277820 +S 7 +1 5.285000E+02 9.400000E-04 +2 7.931000E+01 7.214000E-03 +3 1.805000E+01 3.597500E-02 +4 5.085000E+00 1.277820E-01 +5 1.609000E+00 3.084700E-01 +6 5.363000E-01 4.530520E-01 +7 1.833000E-01 2.388840E-01 S 1 - 1 1.6090000 1.0000000 +1 1.609000E+00 1.000000E+00 S 1 - 1 0.5363000 1.0000000 +1 5.363000E-01 1.000000E+00 S 1 - 1 0.1833000 1.0000000 +1 1.833000E-01 1.000000E+00 P 1 - 1 5.9940000 1.0000000 +1 5.994000E+00 1.000000E+00 P 1 - 1 1.7450000 1.0000000 +1 1.745000E+00 1.000000E+00 P 1 - 1 0.5600000 1.0000000 +1 5.600000E-01 1.000000E+00 D 1 - 1 4.2990000 1.0000000 +1 4.299000E+00 1.000000E+00 D 1 - 1 1.2230000 1.0000000 +1 1.223000E+00 1.000000E+00 F 1 - 1 2.6800000 1.0000000 +1 2.680000E+00 1.0000000 LITHIUM -S 9 - 1 6601.0000000 0.0001170 - 2 989.7000000 0.0009110 - 3 225.7000000 0.0047280 - 4 64.2900000 0.0191970 - 5 21.1800000 0.0630470 - 6 7.7240000 0.1632080 - 7 3.0030000 0.3148270 - 8 1.2120000 0.3939360 - 9 0.4930000 0.1969180 -S 9 - 1 6601.0000000 -0.0000180 - 2 989.7000000 -0.0001420 - 3 225.7000000 -0.0007410 - 4 64.2900000 -0.0030200 - 5 21.1800000 -0.0101230 - 6 7.7240000 -0.0270940 - 7 3.0030000 -0.0573590 - 8 1.2120000 -0.0938950 - 9 0.4930000 -0.1210910 +S 12 +1 6.601000E+03 1.170000E-04 +2 9.897000E+02 9.110000E-04 +3 2.257000E+02 4.728000E-03 +4 6.429000E+01 1.919700E-02 +5 2.118000E+01 6.304700E-02 +6 7.724000E+00 1.632080E-01 +7 3.003000E+00 3.148270E-01 +8 1.212000E+00 3.939360E-01 +9 4.930000E-01 1.969180E-01 +10 9.515000E-02 9.997000E-03 +11 4.791000E-02 -5.402000E-03 +12 2.220000E-02 1.704000E-03 +S 12 +1 6.601000E+03 -1.800000E-05 +2 9.897000E+02 -1.420000E-04 +3 2.257000E+02 -7.410000E-04 +4 6.429000E+01 -3.020000E-03 +5 2.118000E+01 -1.012300E-02 +6 7.724000E+00 -2.709400E-02 +7 3.003000E+00 -5.735900E-02 +8 1.212000E+00 -9.389500E-02 +9 4.930000E-01 -1.210910E-01 +10 9.515000E-02 2.766080E-01 +11 4.791000E-02 5.495480E-01 +12 2.220000E-02 2.773850E-01 S 1 - 1 0.0951500 1.0000000 +1 9.515000E-02 1.000000E+00 S 1 - 1 0.0479100 1.0000000 +1 4.791000E-02 1.000000E+00 S 1 - 1 0.0222000 1.0000000 -P 3 - 1 6.2500000 0.0033880 - 2 1.3700000 0.0193160 - 3 0.3672000 0.0791040 +1 2.220000E-02 1.000000E+00 +P 6 +1 6.250000E+00 3.388000E-03 +2 1.370000E+00 1.931600E-02 +3 3.672000E-01 7.910400E-02 +4 1.192000E-01 2.740950E-01 +5 4.474000E-02 5.194880E-01 +6 1.795000E-02 2.844230E-01 P 1 - 1 0.1192000 1.0000000 +1 1.192000E-01 1.000000E+00 P 1 - 1 0.0447400 1.0000000 +1 4.474000E-02 1.000000E+00 P 1 - 1 0.0179500 1.0000000 +1 1.795000E-02 1.000000E+00 D 1 - 1 0.3440000 1.0000000 +1 3.352000E-01 1.000000E+00 D 1 - 1 0.1530000 1.0000000 +1 1.482000E-01 1.000000E+00 D 1 - 1 0.0680000 1.0000000 +1 6.560000E-02 1.000000E+00 F 1 - 1 0.2460000 1.0000000 +1 2.280000E-01 1.000000E+00 F 1 - 1 0.1292000 1.0000000 +1 1.135000E-01 1.000000E+00 G 1 - 1 0.2380000 1.0000000 +1 2.319000E-01 1.0000000 BERYLLIUM -S 9 - 1 14630.0000000 0.0000920 - 2 2191.0000000 0.0007130 - 3 498.2000000 0.0037350 - 4 140.9000000 0.0154680 - 5 45.8600000 0.0528740 - 6 16.4700000 0.1456940 - 7 6.3190000 0.3026810 - 8 2.5350000 0.4049360 - 9 1.0350000 0.2223870 -S 9 - 1 14630.0000000 -0.0000170 - 2 2191.0000000 -0.0001300 - 3 498.2000000 -0.0006790 - 4 140.9000000 -0.0028570 - 5 45.8600000 -0.0098130 - 6 16.4700000 -0.0286090 - 7 6.3190000 -0.0637600 - 8 2.5350000 -0.1172310 - 9 1.0350000 -0.1212020 +S 12 +1 1.463000E+04 9.200000E-05 +2 2.191000E+03 7.130000E-04 +3 4.982000E+02 3.735000E-03 +4 1.409000E+02 1.546800E-02 +5 4.586000E+01 5.287400E-02 +6 1.647000E+01 1.456940E-01 +7 6.319000E+00 3.026810E-01 +8 2.535000E+00 4.049360E-01 +9 1.035000E+00 2.223870E-01 +10 2.528000E-01 1.291200E-02 +11 1.052000E-01 -4.648000E-03 +12 4.261000E-02 1.228000E-03 +S 12 +1 1.463000E+04 -1.700000E-05 +2 2.191000E+03 -1.300000E-04 +3 4.982000E+02 -6.790000E-04 +4 1.409000E+02 -2.857000E-03 +5 4.586000E+01 -9.813000E-03 +6 1.647000E+01 -2.860900E-02 +7 6.319000E+00 -6.376000E-02 +8 2.535000E+00 -1.172310E-01 +9 1.035000E+00 -1.212020E-01 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0.9164400 0.4882670 - 7 0.4752100 0.3325040 - 8 0.2340410 0.0879450 - 9 0.1099870 0.0051370 - 10 0.0509000 0.0014690 -P 10 - 1 152.9580000 -0.0000300 - 2 10.0454000 -0.0151180 - 3 6.2786900 0.0462370 - 4 3.2529000 0.0321610 - 5 1.7561900 -0.1003680 - 6 0.9164400 -0.1878280 - 7 0.4752100 -0.1412290 - 8 0.2340410 0.1129270 - 9 0.1099870 0.4365490 - 10 0.0509000 0.4735680 -P 10 - 1 152.9580000 -0.0000460 - 2 10.0454000 -0.0234060 - 3 6.2786900 0.0713700 - 4 3.2529000 0.0523310 - 5 1.7561900 -0.1606860 - 6 0.9164400 -0.3056960 - 7 0.4752100 -0.2096950 - 8 0.2340410 0.3498440 - 9 0.1099870 0.6427110 - 10 0.0509000 0.2113020 -P 10 - 1 152.9580000 -0.0000820 - 2 10.0454000 -0.0425660 - 3 6.2786900 0.1316610 - 4 3.2529000 0.1041920 - 5 1.7561900 -0.3540870 - 6 0.9164400 -0.8231200 - 7 0.4752100 0.4691120 - 8 0.2340410 1.3060670 - 9 0.1099870 -0.6005210 - 10 0.0509000 -0.6033790 -P 10 - 1 152.9580000 -0.0001570 - 2 10.0454000 -0.0617300 - 3 6.2786900 0.1912730 - 4 3.2529000 0.3034920 - 5 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-S 1 - 1 0.0269230 1.0000000 -P 10 - 1 165.0311000 0.0000940 - 2 10.7957000 0.0509640 - 3 6.7484100 -0.1500490 - 4 3.4824900 -0.1153530 - 5 1.9185300 0.2970100 - 6 1.0018800 0.4901870 - 7 0.5221550 0.3265400 - 8 0.2608820 0.0873840 - 9 0.1212740 0.0060650 - 10 0.0554020 0.0011260 -P 10 - 1 165.0311000 -0.0000310 - 2 10.7957000 -0.0155010 - 3 6.7484100 0.0475240 - 4 3.4824900 0.0326450 - 5 1.9185300 -0.1022890 - 6 1.0018800 -0.1840740 - 7 0.5221550 -0.1346980 - 8 0.2608820 0.1036920 - 9 0.1212740 0.4224280 - 10 0.0554020 0.4828080 -P 10 - 1 165.0311000 -0.0000510 - 2 10.7957000 -0.0254430 - 3 6.7484100 0.0778710 - 4 3.4824900 0.0573030 - 5 1.9185300 -0.1772360 - 6 1.0018800 -0.3257380 - 7 0.5221550 -0.1883490 - 8 0.2608820 0.3694040 - 9 0.1212740 0.6276010 - 10 0.0554020 0.2078840 -P 10 - 1 165.0311000 -0.0000970 - 2 10.7957000 -0.0448590 - 3 6.7484100 0.1386420 - 4 3.4824900 0.1301660 - 5 1.9185300 -0.4343680 - 6 1.0018800 -0.7982230 - 7 0.5221550 0.5413080 - 8 0.2608820 1.2254840 - 9 0.1212740 -0.5919300 - 10 0.0554020 -0.5926290 -P 10 - 1 165.0311000 -0.0002000 - 2 10.7957000 -0.0617730 - 3 6.7484100 0.1884450 - 4 3.4824900 0.4209310 - 5 1.9185300 -1.6231020 - 6 1.0018800 -0.2356560 - 7 0.5221550 2.8630840 - 8 0.2608820 -2.0324030 - 9 0.1212740 -0.4381220 - 10 0.0554020 0.9624810 -P 1 - 1 0.0248480 1.0000000 -D 9 - 1 71.1813000 0.0001750 - 2 19.5319000 0.0017220 - 3 7.2374300 -0.0138320 - 4 2.6113400 0.0740660 - 5 1.4773400 0.2185740 - 6 0.7880050 0.3134600 - 7 0.4049350 0.3079090 - 8 0.2003640 0.2213540 - 9 0.0949110 0.1051100 -D 9 - 1 71.1813000 -0.0001940 - 2 19.5319000 -0.0017430 - 3 7.2374300 0.0144030 - 4 2.6113400 -0.0844590 - 5 1.4773400 -0.2669030 - 6 0.7880050 -0.3360340 - 7 0.4049350 -0.0315050 - 8 0.2003640 0.3870680 - 9 0.0949110 0.4744620 -D 9 - 1 71.1813000 0.0003950 - 2 19.5319000 0.0025090 - 3 7.2374300 -0.0230280 - 4 2.6113400 0.1928110 - 5 1.4773400 0.5425200 - 6 0.7880050 0.1303490 - 7 0.4049350 -0.7811880 - 8 0.2003640 -0.3613460 - 9 0.0949110 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1.3902860 - 8 3.1705900 0.1271540 - 9 1.4948700 -6.8551520 - 10 0.8005300 9.6961050 - 11 0.4116380 -4.7399940 - 12 0.1424170 -0.9214660 - 13 0.0635630 3.0543570 -S 1 - 1 0.0282960 1.0000000 -P 10 - 1 174.3070000 0.0001030 - 2 11.5040000 0.0539940 - 3 7.1917600 -0.1610120 - 4 3.5749800 -0.1290380 - 5 2.1307800 0.3147630 - 6 1.0892200 0.5041410 - 7 0.5586370 0.3252710 - 8 0.2704770 0.0787020 - 9 0.1238960 0.0037630 - 10 0.0558230 0.0012860 -P 10 - 1 174.3070000 -0.0000330 - 2 11.5040000 -0.0157130 - 3 7.1917600 0.0487720 - 4 3.5749800 0.0351930 - 5 2.1307800 -0.1032230 - 6 1.0892200 -0.1811150 - 7 0.5586370 -0.1243880 - 8 0.2704770 0.1120280 - 9 0.1238960 0.4225110 - 10 0.0558230 0.4772310 -P 10 - 1 174.3070000 -0.0000610 - 2 11.5040000 -0.0287850 - 3 7.1917600 0.0893050 - 4 3.5749800 0.0707170 - 5 2.1307800 -0.2047470 - 6 1.0892200 -0.3715110 - 7 0.5586370 -0.1436350 - 8 0.2704770 0.4622210 - 9 0.1238960 0.5855810 - 10 0.0558230 0.1507490 -P 10 - 1 174.3070000 0.0001120 - 2 11.5040000 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7374.2200000 -0.0000200 - 2 1114.7200000 -0.0002080 - 3 249.9380000 -0.0003950 - 4 37.5315000 -0.0264950 - 5 23.4385000 0.1507880 - 6 14.6379000 -0.4024970 - 7 5.5542100 1.3689580 - 8 3.4224200 0.2373890 - 9 1.6492800 -6.6015610 - 10 0.8832260 8.6166140 - 11 0.4519700 -3.5310110 - 12 0.1530060 -1.7537080 - 13 0.0678490 3.5259850 -S 1 - 1 0.0299320 1.0000000 -P 10 - 1 186.8620000 0.0001090 - 2 12.3059000 0.0560310 - 3 7.6935800 -0.1675940 - 4 3.7795600 -0.1363730 - 5 2.3232600 0.3251810 - 6 1.1847300 0.5055390 - 7 0.6092370 0.3232040 - 8 0.2968270 0.0788210 - 9 0.1372710 0.0040650 - 10 0.0621260 0.0012500 -P 10 - 1 186.8620000 -0.0000350 - 2 12.3059000 -0.0167420 - 3 7.6935800 0.0520850 - 4 3.7795600 0.0385720 - 5 2.3232600 -0.1095340 - 6 1.1847300 -0.1882860 - 7 0.6092370 -0.1245600 - 8 0.2968270 0.1171100 - 9 0.1372710 0.4230670 - 10 0.0621260 0.4736850 -P 10 - 1 186.8620000 -0.0000680 - 2 12.3059000 -0.0314700 - 3 7.6935800 0.0979240 - 4 3.7795600 0.0812320 - 5 2.3232600 -0.2287880 - 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1.8113700 -0.3085340 - 6 0.9713830 -0.3262390 - 7 0.5017970 0.0310980 - 8 0.2490680 0.4099490 - 9 0.1179700 0.4368930 -D 9 - 1 80.6204000 -0.0004280 - 2 22.1259000 -0.0036360 - 3 7.9583400 0.0308490 - 4 3.1956900 -0.1829010 - 5 1.8113700 -0.6144640 - 6 0.9713830 -0.0158290 - 7 0.5017970 0.8110440 - 8 0.2490680 0.2541130 - 9 0.1179700 -0.5519210 -D 9 - 1 80.6204000 -0.0002410 - 2 22.1259000 -0.0084470 - 3 7.9583400 0.0698380 - 4 3.1956900 -0.5173290 - 5 1.8113700 -0.7709280 - 6 0.9713830 1.4511960 - 7 0.5017970 0.1698730 - 8 0.2490680 -1.1898870 - 9 0.1179700 0.2468430 -D 1 - 1 0.0519500 1.0000000 -F 1 - 1 3.3131000 1.0000000 -F 1 - 1 1.1058000 1.0000000 -F 1 - 1 0.3691000 1.0000000 -G 1 - 1 1.9565000 1.0000000 -G 1 - 1 0.6740000 1.0000000 -H 1 - 1 1.3436000 1.0000000 - -PALLADIUM -S 13 - 1 7844.8900000 0.0000150 - 2 1169.5300000 0.0001070 - 3 259.6440000 0.0004120 - 4 39.2211000 0.0098640 - 5 24.4934000 -0.0719220 - 6 15.2969000 0.2128330 - 7 6.0389600 -0.4542200 - 8 3.7622800 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0.1357370 0.4211200 - 10 0.0602770 0.4722370 -P 10 - 1 98.8243000 -0.0001660 - 2 27.9859000 0.0022660 - 3 17.4873000 -0.0161180 - 4 6.7863800 0.1219530 - 5 1.9878800 -0.3403790 - 6 1.0657300 -0.3281810 - 7 0.5838290 -0.0330520 - 8 0.3146360 0.5487950 - 9 0.1357370 0.5332220 - 10 0.0602770 0.0994340 -P 10 - 1 98.8243000 0.0004190 - 2 27.9859000 -0.0058840 - 3 17.4873000 0.0317000 - 4 6.7863800 -0.2240400 - 5 1.9878800 0.8656960 - 6 1.0657300 0.3452800 - 7 0.5838290 -0.9931720 - 8 0.3146360 -0.6775520 - 9 0.1357370 0.7731840 - 10 0.0602770 0.3765310 -P 10 - 1 98.8243000 0.0000090 - 2 27.9859000 -0.0013240 - 3 17.4873000 0.0372040 - 4 6.7863800 -0.3882460 - 5 1.9878800 2.6384130 - 6 1.0657300 -2.7457290 - 7 0.5838290 -0.6384020 - 8 0.3146360 1.9045610 - 9 0.1357370 -0.1954810 - 10 0.0602770 -0.6798620 -P 1 - 1 0.0265400 1.0000000 -D 9 - 1 78.3406000 0.0003190 - 2 21.0235000 0.0031690 - 3 7.5187300 -0.0301280 - 4 3.6893300 0.0820580 - 5 2.0193400 0.2405330 - 6 1.0717600 0.3254140 - 7 0.5516620 0.3009480 - 8 0.2739330 0.2050090 - 9 0.1301110 0.0921770 -D 9 - 1 78.3406000 -0.0003900 - 2 21.0235000 -0.0033600 - 3 7.5187300 0.0334560 - 4 3.6893300 -0.0998880 - 5 2.0193400 -0.3344540 - 6 1.0717600 -0.3267360 - 7 0.5516620 0.0663700 - 8 0.2739330 0.4205140 - 9 0.1301110 0.4170070 -D 9 - 1 78.3406000 -0.0005710 - 2 21.0235000 -0.0049650 - 3 7.5187300 0.0523140 - 4 3.6893300 -0.1757260 - 5 2.0193400 -0.6558300 - 6 1.0717600 0.0297190 - 7 0.5516620 0.8321610 - 8 0.2739330 0.1960240 - 9 0.1301110 -0.5651970 -D 9 - 1 78.3406000 -0.0004130 - 2 21.0235000 -0.0116470 - 3 7.5187300 0.1255530 - 4 3.6893300 -0.5684920 - 5 2.0193400 -0.7972550 - 6 1.0717600 1.5702270 - 7 0.5516620 0.0164980 - 8 0.2739330 -1.1631360 - 9 0.1301110 0.3227120 -D 1 - 1 0.0574730 1.0000000 -F 1 - 1 3.7196000 1.0000000 -F 1 - 1 1.2537000 1.0000000 -F 1 - 1 0.4226000 1.0000000 -G 1 - 1 2.2230000 1.0000000 -G 1 - 1 0.7801000 1.0000000 -H 1 - 1 1.5307000 1.0000000 - - diff --git a/data/basis/cc-pvqz_ames b/data/basis/cc-pvqz_ames deleted file mode 100644 index b4cb01b7..00000000 --- a/data/basis/cc-pvqz_ames +++ /dev/null @@ -1,266 +0,0 @@ -TITANIUM -S 17 - 1 5309148.1000000 0.0000040 - 2 794951.6500000 0.0000340 - 3 180907.5600000 0.0001800 - 4 51241.9330000 0.0007590 - 5 16717.4490000 0.0027570 - 6 6035.2659000 0.0089250 - 7 2353.8571000 0.0260620 - 8 976.1464600 0.0681900 - 9 425.4356300 0.1543490 - 10 193.0467700 0.2802820 - 11 90.4393690 0.3484000 - 12 43.0207130 0.2217050 - 13 19.1905550 0.0400180 - 14 9.4257160 -0.0021380 - 15 4.6052430 0.0017220 - 16 2.0378340 -0.0008020 - 17 0.9800320 0.0003560 -S 17 - 1 5309148.1000000 -0.0000010 - 2 794951.6500000 -0.0000100 - 3 180907.5600000 -0.0000530 - 4 51241.9330000 -0.0002240 - 5 16717.4490000 -0.0008180 - 6 6035.2659000 -0.0026590 - 7 2353.8571000 -0.0078790 - 8 976.1464600 -0.0212220 - 9 425.4356300 -0.0514220 - 10 193.0467700 -0.1067020 - 11 90.4393690 -0.1746860 - 12 43.0207130 -0.1560410 - 13 19.1905550 0.1293230 - 14 9.4257160 0.5384640 - 15 4.6052430 0.4357080 - 16 2.0378340 0.0681170 - 17 0.9800320 -0.0024360 -S 16 - 1 794951.6500000 0.0000040 - 2 180907.5600000 0.0000180 - 3 51241.9330000 0.0000810 - 4 16717.4490000 0.0002890 - 5 6035.2659000 0.0009510 - 6 2353.8571000 0.0028120 - 7 976.1464600 0.0076020 - 8 425.4356300 0.0185920 - 9 193.0467700 0.0390850 - 10 90.4393690 0.0664980 - 11 43.0207130 0.0620460 - 12 19.1905550 -0.0562490 - 13 9.4257160 -0.3180890 - 14 4.6052430 -0.4058270 - 15 2.0378340 0.1704320 - 16 0.9800320 0.6975960 -S 1 - 1 0.4456250 1.0000000 -S 1 - 1 0.1064170 1.0000000 -S 1 - 1 0.0525710 1.0000000 -S 1 - 1 0.0243570 1.0000000 -P 10 - 1 7999.8045000 0.0000880 - 2 1894.4515000 0.0007770 - 3 615.1874800 0.0044040 - 4 234.9274100 0.0186640 - 5 99.2137530 0.0620720 - 6 44.9161400 0.1590770 - 7 21.2497170 0.2969700 - 8 10.3304580 0.3688010 - 9 5.1049800 0.2348260 - 10 2.4406900 0.0493560 -P 10 - 1 7999.8045000 -0.0000290 - 2 1894.4515000 -0.0002610 - 3 615.1874800 -0.0014820 - 4 234.9274100 -0.0063570 - 5 99.2137530 -0.0214770 - 6 44.9161400 -0.0571340 - 7 21.2497170 -0.1104660 - 8 10.3304580 -0.1481470 - 9 5.1049800 -0.0554260 - 10 2.4406900 0.2455620 -P 1 - 1 1.1512050 1.0000000 -P 1 - 1 0.5295560 1.0000000 -P 1 - 1 0.2211900 1.0000000 -P 1 - 1 0.0880000 1.0000000 -P 1 - 1 0.0350000 1.0000000 -P 1 - 1 0.0140000 1.0000000 -D 4 - 1 89.5692010 0.0019660 - 2 26.5843560 0.0147190 - 3 9.7710320 0.0582080 - 4 3.9619330 0.1581680 -D 1 - 1 1.6892690 1.0000000 -D 1 - 1 0.7156710 1.0000000 -D 1 - 1 0.2938110 1.0000000 -D 1 - 1 0.1108310 1.0000000 -D 1 - 1 0.0440000 1.0000000 -F 1 - 1 2.3450000 1.0000000 -F 1 - 1 0.6700000 1.0000000 -F 1 - 1 0.1914290 1.0000000 -G 1 - 1 1.5354000 1.0000000 -G 1 - 1 0.3911850 1.0000000 -H 1 - 1 0.7500000 1.0000000 - -IRON -S 18 - 1 4316265.3000000 0.0000090 - 2 646342.4200000 0.0000670 - 3 147089.7300000 0.0003540 - 4 41661.5220000 0.0014940 - 5 13590.7650000 0.0054110 - 6 4905.7500000 0.0173530 - 7 1912.7458000 0.0495400 - 8 792.6043400 0.1230340 - 9 344.8064800 0.2492910 - 10 155.8998900 0.3585690 - 11 72.2309080 0.2774790 - 12 32.7250650 0.0672010 - 13 15.6676220 -0.0011550 - 14 7.5034830 0.0019310 - 15 3.3122230 -0.0008930 - 16 1.5584710 0.0003850 - 17 0.6839140 -0.0001510 - 18 0.1467570 0.0000560 -S 18 - 1 4316265.3000000 -0.0000030 - 2 646342.4200000 -0.0000200 - 3 147089.7300000 -0.0001080 - 4 41661.5220000 -0.0004540 - 5 13590.7650000 -0.0016500 - 6 4905.7500000 -0.0053420 - 7 1912.7458000 -0.0156190 - 8 792.6043400 -0.0408880 - 9 344.8064800 -0.0929070 - 10 155.8998900 -0.1689370 - 11 72.2309080 -0.1909910 - 12 32.7250650 0.0439680 - 13 15.6676220 0.5154530 - 14 7.5034830 0.5051630 - 15 3.3122230 0.0923750 - 16 1.5584710 -0.0024030 - 17 0.6839140 0.0022460 - 18 0.1467570 -0.0004940 -S 18 - 1 4316265.3000000 0.0000010 - 2 646342.4200000 0.0000080 - 3 147089.7300000 0.0000400 - 4 41661.5220000 0.0001680 - 5 13590.7650000 0.0006110 - 6 4905.7500000 0.0019840 - 7 1912.7458000 0.0058060 - 8 792.6043400 0.0153280 - 9 344.8064800 0.0352100 - 10 155.8998900 0.0662250 - 11 72.2309080 0.0784520 - 12 32.7250650 -0.0187860 - 13 15.6676220 -0.3051870 - 14 7.5034830 -0.4593380 - 15 3.3122230 0.1270580 - 16 1.5584710 0.7292350 - 17 0.6839140 0.3992630 - 18 0.1467570 0.0164900 -S 17 - 1 646342.4200000 0.0000020 - 2 147089.7300000 0.0000090 - 3 41661.5220000 0.0000360 - 4 13590.7650000 0.0001310 - 5 4905.7500000 0.0004250 - 6 1912.7458000 0.0012420 - 7 792.6043400 0.0032840 - 8 344.8064800 0.0075530 - 9 155.8998900 0.0142720 - 10 72.2309080 0.0169960 - 11 32.7250650 -0.0040380 - 12 15.6676220 -0.0696300 - 13 7.5034830 -0.1100960 - 14 3.3122230 0.0384720 - 15 1.5584710 0.2262400 - 16 0.6839140 0.2506610 - 17 0.1467570 -0.3198270 -S 1 - 1 0.0705830 1.0000000 -S 1 - 1 0.0314490 1.0000000 -P 9 - 1 7721.4886000 0.0001760 - 2 1829.1258000 0.0015510 - 3 593.6279500 0.0086390 - 4 226.2053600 0.0354820 - 5 95.2614540 0.1108050 - 6 42.8592030 0.2515360 - 7 20.0497130 0.3816690 - 8 9.6208850 0.3099100 - 9 4.5413710 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2.4286290 0.7008960 - 8 1.5323690 -0.6044690 - 9 0.9668650 -0.2359100 - 10 0.6100540 -0.1507990 - 11 0.1866400 0.5652490 -S 1 - 1 0.3849200 1.0000000 -S 1 - 1 0.0444900 1.0000000 -S 1 - 1 0.0920920 1.0000000 -P 7 - 1 60.2212000 0.0000420 - 2 27.5393180 -0.0002100 - 3 12.5938050 0.0009210 - 4 5.7591810 -0.0056980 - 5 2.6336890 0.0451000 - 6 1.2043930 -0.1728060 - 7 0.2244350 0.3889450 -P 1 - 1 0.5507720 1.0000000 -P 1 - 1 0.0396340 1.0000000 -P 1 - 1 0.0951810 1.0000000 -D 1 - 1 0.2938450 1.0000000 -D 1 - 1 0.1610550 1.0000000 -D 1 - 1 0.0882730 1.0000000 -F 1 - 1 0.4556300 1.0000000 -F 1 - 1 0.1767360 1.0000000 -G 1 - 1 0.3591600 1.0000000 - -ANTIMONY -S 11 - 1 134.4073070 -0.0000050 - 2 78.1665010 0.0001560 - 3 45.4588520 -0.0006210 - 4 26.4372480 0.0020130 - 5 15.3749620 -0.0061710 - 6 8.9415300 0.0238200 - 7 5.2000750 -0.1121760 - 8 3.0241780 0.3682080 - 9 1.7587540 -0.3713390 - 10 1.0228290 -0.3157270 - 11 0.5948410 0.0000160 -S 1 - 1 0.0598450 1.0000000 -S 1 - 1 0.2706150 1.0000000 -S 1 - 1 0.1285220 1.0000000 -P 7 - 1 53.7217630 0.0000530 - 2 25.4683320 -0.0002790 - 3 12.0739880 0.0012910 - 4 5.7240180 -0.0084230 - 5 2.7136340 0.0629900 - 6 1.2864750 -0.2177580 - 7 0.2681730 0.4242890 -P 1 - 1 0.6098900 1.0000000 -P 1 - 1 0.0500490 1.0000000 -P 1 - 1 0.1174810 1.0000000 -D 1 - 1 0.8023570 1.0000000 -D 1 - 1 0.3301090 1.0000000 -D 1 - 1 0.1358150 1.0000000 -F 1 - 1 0.5423170 1.0000000 -F 1 - 1 0.2149260 1.0000000 -G 1 - 1 0.4148900 1.0000000 - -TELLURIUM -S 12 - 1 356.2703560 0.0000780 - 2 200.2259260 -0.0001580 - 3 112.5280860 0.0004070 - 4 63.2414120 -0.0005760 - 5 35.5420260 0.0013890 - 6 19.9748170 -0.0026460 - 7 11.2259580 0.0089500 - 8 6.3090510 -0.0437500 - 9 3.5457220 0.1842070 - 10 1.9927150 -0.1940200 - 11 1.1199170 -0.3627430 - 12 0.0680180 0.1275080 -S 1 - 1 0.3022750 1.0000000 -S 1 - 1 0.6333530 1.0000000 -S 1 - 1 0.1455260 1.0000000 -P 8 - 1 30.8220740 0.0001610 - 2 17.3592880 -0.0011280 - 3 9.7769170 0.0062950 - 4 5.5064540 -0.0359990 - 5 3.1012880 0.1493110 - 6 1.7466750 -0.2489380 - 7 0.9837440 -0.0648310 - 8 0.0443650 0.0829350 -P 1 - 1 0.1981350 1.0000000 -P 1 - 1 0.4038890 1.0000000 -P 1 - 1 0.0951630 1.0000000 -D 1 - 1 0.9647710 1.0000000 -D 1 - 1 0.3941280 1.0000000 -D 1 - 1 0.1610090 1.0000000 -F 1 - 1 0.5924370 1.0000000 -F 1 - 1 0.2287610 1.0000000 -G 1 - 1 0.4281190 1.0000000 - -IODINE -S 11 - 1 208.3634160 0.0000170 - 2 117.8734120 0.0000430 - 3 66.6822490 -0.0002200 - 4 37.7228610 0.0008860 - 5 21.3402260 -0.0029400 - 6 12.0723940 0.0131530 - 7 6.8294820 -0.0737860 - 8 3.8635110 0.2725530 - 9 2.1856300 -0.2496550 - 10 1.2364340 -0.4287590 - 11 0.0775970 0.1220050 -S 1 - 1 0.3405190 1.0000000 -S 1 - 1 0.6858370 1.0000000 -S 1 - 1 0.1656200 1.0000000 -P 7 - 1 9.5386090 0.0019140 - 2 5.9554680 -0.0213810 - 3 3.7183190 0.0942320 - 4 2.3215470 -0.0995310 - 5 1.4494670 -0.1457100 - 6 0.9049800 -0.0001730 - 7 0.0496780 0.0744090 -P 1 - 1 0.2183660 1.0000000 -P 1 - 1 0.4373980 1.0000000 -P 1 - 1 0.1059870 1.0000000 -D 1 - 1 1.0796940 1.0000000 -D 1 - 1 0.4488510 1.0000000 -D 1 - 1 0.1865970 1.0000000 -F 1 - 1 0.7012160 1.0000000 -F 1 - 1 0.2728500 1.0000000 -G 1 - 1 0.4798740 1.0000000 - -XENON -S 11 - 1 226.2482130 -0.0000230 - 2 127.7239880 0.0001710 - 3 72.1040700 -0.0006030 - 4 40.7049380 0.0018320 - 5 22.9791740 -0.0058310 - 6 12.9724410 0.0243180 - 7 7.3233370 -0.1199020 - 8 4.1342460 0.3889070 - 9 2.3339080 -0.3587420 - 10 1.3175620 -0.4510790 - 11 0.0856590 0.1069240 -S 1 - 1 0.3632860 1.0000000 -S 1 - 1 0.6610530 1.0000000 -S 1 - 1 0.1802750 1.0000000 -P 7 - 1 10.5866780 0.0013770 - 2 6.4624630 -0.0151590 - 3 3.9449040 0.0789220 - 4 2.4081020 -0.1049280 - 5 1.4699860 -0.1513750 - 6 0.8973290 0.0393470 - 7 0.0547600 0.0611170 -P 1 - 1 0.2325120 1.0000000 -P 1 - 1 0.4590930 1.0000000 -P 1 - 1 0.1148580 1.0000000 -D 1 - 1 1.2968940 1.0000000 -D 1 - 1 0.5318460 1.0000000 -D 1 - 1 0.2181060 1.0000000 -F 1 - 1 0.8011440 1.0000000 -F 1 - 1 0.3255640 1.0000000 -G 1 - 1 0.5450000 1.0000000 - - diff --git a/data/basis/cc-pvtz b/data/basis/cc-pvtz index 6e4c326c..1881352d 100644 --- a/data/basis/cc-pvtz +++ b/data/basis/cc-pvtz @@ -1,4273 +1,4663 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: cc-pVTZ +! Description: cc-pVTZ +! Role: orbital +! Version: 1 (Data from ccRepo/Grant Hill) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 +S 5 +1 3.387000E+01 6.068000E-03 +2 5.095000E+00 4.530800E-02 +3 1.159000E+00 2.028220E-01 +4 3.258000E-01 5.039030E-01 +5 1.027000E-01 3.834210E-01 S 1 - 1 0.3258000 1.0000000 +1 3.258000E-01 1.000000E+00 S 1 - 1 0.1027000 1.0000000 +1 1.027000E-01 1.000000E+00 P 1 - 1 1.4070000 1.0000000 +1 1.407000E+00 1.000000E+00 P 1 - 1 0.3880000 1.0000000 +1 3.880000E-01 1.000000E+00 D 1 - 1 1.0570000 1.0000000 +1 1.057000E+00 1.0000000 HELIUM -S 4 - 1 234.0000000 0.0025870 - 2 35.1600000 0.0195330 - 3 7.9890000 0.0909980 - 4 2.2120000 0.2720500 +S 6 +1 2.340000E+02 2.587000E-03 +2 3.516000E+01 1.953300E-02 +3 7.989000E+00 9.099800E-02 +4 2.212000E+00 2.720500E-01 +5 6.669000E-01 4.780650E-01 +6 2.089000E-01 3.077370E-01 S 1 - 1 0.6669000 1.0000000 +1 6.669000E-01 1.000000E+00 S 1 - 1 0.2089000 1.0000000 +1 2.089000E-01 1.000000E+00 P 1 - 1 3.0440000 1.0000000 +1 3.044000E+00 1.000000E+00 P 1 - 1 0.7580000 1.0000000 +1 7.580000E-01 1.000000E+00 D 1 - 1 1.9650000 1.0000000 +1 1.965000E+00 1.0000000 LITHIUM -S 9 - 1 5988.0000000 0.0001330 - 2 898.9000000 0.0010250 - 3 205.9000000 0.0052720 - 4 59.2400000 0.0209290 - 5 19.8700000 0.0663400 - 6 7.4060000 0.1657750 - 7 2.9300000 0.3150380 - 8 1.1890000 0.3935230 - 9 0.4798000 0.1908700 -S 9 - 1 5988.0000000 -0.0000210 - 2 898.9000000 -0.0001610 - 3 205.9000000 -0.0008200 - 4 59.2400000 -0.0033260 - 5 19.8700000 -0.0105190 - 6 7.4060000 -0.0280970 - 7 2.9300000 -0.0559360 - 8 1.1890000 -0.0992370 - 9 0.4798000 -0.1121890 +S 11 +1 5.988000E+03 1.330000E-04 +2 8.989000E+02 1.025000E-03 +3 2.059000E+02 5.272000E-03 +4 5.924000E+01 2.092900E-02 +5 1.987000E+01 6.634000E-02 +6 7.406000E+00 1.657750E-01 +7 2.930000E+00 3.150380E-01 +8 1.189000E+00 3.935230E-01 +9 4.798000E-01 1.908700E-01 +10 7.509000E-02 5.414000E-03 +11 2.832000E-02 -1.328000E-03 +S 11 +1 5.988000E+03 -2.100000E-05 +2 8.989000E+02 -1.610000E-04 +3 2.059000E+02 -8.200000E-04 +4 5.924000E+01 -3.326000E-03 +5 1.987000E+01 -1.051900E-02 +6 7.406000E+00 -2.809700E-02 +7 2.930000E+00 -5.593600E-02 +8 1.189000E+00 -9.923700E-02 +9 4.798000E-01 -1.121890E-01 +10 7.509000E-02 5.678890E-01 +11 2.832000E-02 5.303820E-01 S 1 - 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1 0.4540000 1.0000000 +1 4.540000E-01 1.000000E+00 S 1 - 1 0.0238200 1.0000000 -P 8 - 1 243.3000000 0.224392E-02 - 2 57.3900000 0.173997E-01 - 3 18.1000000 0.774125E-01 - 4 6.5750000 0.219102E+00 - 5 2.5210000 0.378522E+00 - 6 0.9607000 0.394902E+00 - 7 0.3512000 0.160424E+00 - 8 0.0982700 0.233311E-02 -P 8 - 1 243.3000000 -0.222401E-03 - 2 57.3900000 -0.174277E-02 - 3 18.1000000 -0.775456E-02 - 4 6.5750000 -0.225187E-01 - 5 2.5210000 -0.384330E-01 - 6 0.9607000 -0.450177E-01 - 7 0.3512000 -0.192132E-01 - 8 0.0982700 0.182697E+00 +1 2.382000E-02 1.000000E+00 +P 10 +1 2.433000E+02 2.243920E-03 +2 5.739000E+01 1.739970E-02 +3 1.810000E+01 7.741250E-02 +4 6.575000E+00 2.191020E-01 +5 2.521000E+00 3.785220E-01 +6 9.607000E-01 3.949020E-01 +7 3.512000E-01 1.604240E-01 +8 9.827000E-02 2.333110E-03 +9 3.734000E-02 1.995360E-03 +10 1.500000E-02 -7.773440E-04 +P 10 +1 2.433000E+02 -2.224010E-04 +2 5.739000E+01 -1.742770E-03 +3 1.810000E+01 -7.754560E-03 +4 6.575000E+00 -2.251870E-02 +5 2.521000E+00 -3.843300E-02 +6 9.607000E-01 -4.501770E-02 +7 3.512000E-01 -1.921320E-02 +8 9.827000E-02 1.826970E-01 +9 3.734000E-02 5.578970E-01 +10 1.500000E-02 3.730220E-01 P 1 - 1 0.0373400 1.0000000 +1 3.734000E-02 1.000000E+00 P 1 - 1 0.0150000 1.0000000 +1 1.500000E-02 1.000000E+00 D 1 - 1 0.1367000 1.0000000 +1 1.473000E-01 1.000000E+00 D 1 - 1 0.0636000 1.0000000 +1 6.230000E-02 1.000000E+00 F 1 - 1 0.1397000 1.0000000 +1 1.284000E-01 1.0000000 MAGNESIUM -S 13 - 1 164900.0000000 0.729929E-04 - 2 24710.0000000 0.566652E-03 - 3 5628.0000000 0.296269E-02 - 4 1596.0000000 0.122962E-01 - 5 521.0000000 0.427324E-01 - 6 188.0000000 0.123013E+00 - 7 73.0100000 0.274832E+00 - 8 29.9000000 0.401818E+00 - 9 12.5400000 0.264697E+00 - 10 4.3060000 0.332612E-01 - 11 1.8260000 -0.441335E-02 - 12 0.7417000 0.206024E-02 - 13 0.0761200 0.708195E-03 -S 13 - 1 164900.0000000 -0.184248E-04 - 2 24710.0000000 -0.143500E-03 - 3 5628.0000000 -0.748710E-03 - 4 1596.0000000 -0.314407E-02 - 5 521.0000000 -0.110481E-01 - 6 188.0000000 -0.336058E-01 - 7 73.0100000 -0.825946E-01 - 8 29.9000000 -0.159314E+00 - 9 12.5400000 -0.152888E+00 - 10 4.3060000 0.190849E+00 - 11 1.8260000 0.579964E+00 - 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1 0.1457000 1.0000000 +1 1.457000E-01 1.000000E+00 S 1 - 1 0.0331000 1.0000000 -P 8 - 1 316.9000000 0.207532E-02 - 2 74.8600000 0.162869E-01 - 3 23.7200000 0.738697E-01 - 4 8.6690000 0.214297E+00 - 5 3.3630000 0.382154E+00 - 6 1.3100000 0.398178E+00 - 7 0.4911000 0.152878E+00 - 8 0.2364000 -0.437540E-02 -P 8 - 1 316.9000000 -0.329727E-03 - 2 74.8600000 -0.258754E-02 - 3 23.7200000 -0.119120E-01 - 4 8.6690000 -0.350227E-01 - 5 3.3630000 -0.639968E-01 - 6 1.3100000 -0.704436E-01 - 7 0.4911000 -0.375836E-01 - 8 0.2364000 0.177043E+00 +1 3.310000E-02 1.000000E+00 +P 10 +1 3.169000E+02 2.075320E-03 +2 7.486000E+01 1.628690E-02 +3 2.372000E+01 7.386970E-02 +4 8.669000E+00 2.142970E-01 +5 3.363000E+00 3.821540E-01 +6 1.310000E+00 3.981780E-01 +7 4.911000E-01 1.528780E-01 +8 2.364000E-01 -4.375400E-03 +9 8.733000E-02 6.295820E-03 +10 3.237000E-02 -1.567690E-03 +P 10 +1 3.169000E+02 -3.297270E-04 +2 7.486000E+01 -2.587540E-03 +3 2.372000E+01 -1.191200E-02 +4 8.669000E+00 -3.502270E-02 +5 3.363000E+00 -6.399680E-02 +6 1.310000E+00 -7.044360E-02 +7 4.911000E-01 -3.758360E-02 +8 2.364000E-01 1.770430E-01 +9 8.733000E-02 5.667070E-01 +10 3.237000E-02 3.961430E-01 P 1 - 1 0.0873300 1.0000000 +1 8.733000E-02 1.000000E+00 P 1 - 1 0.0323700 1.0000000 +1 3.237000E-02 1.000000E+00 D 1 - 1 0.1260000 1.0000000 +1 2.998000E-01 1.000000E+00 D 1 - 1 0.2940000 1.0000000 +1 1.285000E-01 1.000000E+00 F 1 - 1 0.2520000 1.0000000 +1 2.417000E-01 1.0000000 ALUMINUM -S 13 - 1 205500.0000000 0.678836E-04 - 2 30780.0000000 0.527149E-03 - 3 7006.0000000 0.276203E-02 - 4 1985.0000000 0.114728E-01 - 5 649.1000000 0.398188E-01 - 6 235.0000000 0.115040E+00 - 7 91.6200000 0.260887E+00 - 8 37.6700000 0.396386E+00 - 9 15.9100000 0.284597E+00 - 10 5.8500000 0.444583E-01 - 11 2.5420000 -0.489838E-02 - 12 1.0570000 0.261253E-02 - 13 0.1455000 0.722068E-03 -S 13 - 1 205500.0000000 -0.176377E-04 - 2 30780.0000000 -0.137195E-03 - 3 7006.0000000 -0.718910E-03 - 4 1985.0000000 -0.301146E-02 - 5 649.1000000 -0.106014E-01 - 6 235.0000000 -0.321345E-01 - 7 91.6200000 -0.803156E-01 - 8 37.6700000 -0.156794E+00 - 9 15.9100000 -0.168376E+00 - 10 5.8500000 0.126879E+00 - 11 2.5420000 0.561494E+00 - 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: cc-pwCV5Z +! Description: 5Z4P Quintuple Zeta + Polarization + Tight Core +! Role: orbital +! 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1.2206000 1.0000000 - -IRIDIUM -S 15 - 1 361.1680000 0.0000040 - 2 95.8674000 0.0004220 - 3 59.8527000 -0.0040300 - 4 36.8252000 0.0307260 - 5 23.0133000 -0.1493440 - 6 13.6810000 0.3885650 - 7 7.2456100 -0.2202300 - 8 4.5281600 -0.6578940 - 9 2.4987800 -0.0279080 - 10 1.5530900 0.5449680 - 11 0.9423020 0.5678570 - 12 0.5460880 0.2781940 - 13 0.2707930 0.0345870 - 14 0.1347530 0.0006840 - 15 0.0645530 0.0017070 -S 15 - 1 361.1680000 -0.0000030 - 2 95.8674000 -0.0001010 - 3 59.8527000 0.0011370 - 4 36.8252000 -0.0097400 - 5 23.0133000 0.0502470 - 6 13.6810000 -0.1366010 - 7 7.2456100 0.0874040 - 8 4.5281600 0.2420290 - 9 2.4987800 0.0058910 - 10 1.5530900 -0.2514300 - 11 0.9423020 -0.3171260 - 12 0.5460880 -0.2305500 - 13 0.2707930 0.0921320 - 14 0.1347530 0.4742620 - 15 0.0645530 0.5251200 -S 15 - 1 361.1680000 -0.0000120 - 2 95.8674000 0.0000220 - 3 59.8527000 0.0011840 - 4 36.8252000 -0.0162530 - 5 23.0133000 0.0943350 - 6 13.6810000 -0.2669410 - 7 7.2456100 0.1671060 - 8 4.5281600 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95.8674000 -0.0264250 - 3 59.8527000 0.1204600 - 4 36.8252000 -0.3013830 - 5 23.0133000 0.4065180 - 6 13.6810000 -0.3126660 - 7 7.2456100 2.5994090 - 8 4.5281600 -10.1706390 - 9 2.4987800 19.6716040 - 10 1.5530900 -12.5903850 - 11 0.9423020 -9.0398800 - 12 0.5460880 18.1973900 - 13 0.2707930 -13.0305380 - 14 0.1347530 5.0367020 - 15 0.0645530 0.6544030 -S 1 - 1 0.0305960 1.0000000 -S 1 - 1 6.0167000 1.0000000 -S 1 - 1 3.2700000 1.0000000 -P 12 - 1 53.1489000 -0.0001030 - 2 33.1807000 0.0025820 - 3 20.7203000 -0.0250280 - 4 12.9411000 0.1092320 - 5 8.0825100 -0.1054160 - 6 4.9702700 -0.2259200 - 7 1.7771000 0.3652150 - 8 0.9950100 0.4810560 - 9 0.5365460 0.2820320 - 10 0.2710670 0.0645840 - 11 0.1272520 0.0048890 - 12 0.0586070 0.0007820 -P 12 - 1 53.1489000 0.0000390 - 2 33.1807000 -0.0008160 - 3 20.7203000 0.0077660 - 4 12.9411000 -0.0345780 - 5 8.0825100 0.0360390 - 6 4.9702700 0.0691030 - 7 1.7771000 -0.1335600 - 8 0.9950100 -0.1988110 - 9 0.5365460 -0.1141680 - 10 0.2710670 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53.1489000 0.0465730 - 2 33.1807000 -0.2446060 - 3 20.7203000 0.7206110 - 4 12.9411000 -1.5722170 - 5 8.0825100 2.1856100 - 6 4.9702700 -0.9564670 - 7 1.7771000 -4.1001950 - 8 0.9950100 8.7850890 - 9 0.5365460 -8.0886650 - 10 0.2710670 3.5879200 - 11 0.1272520 0.1045200 - 12 0.0586070 -0.8912610 -P 1 - 1 0.0264540 1.0000000 -P 1 - 1 5.3731000 1.0000000 -P 1 - 1 3.3610000 1.0000000 -D 10 - 1 43.8130000 0.0001190 - 2 19.8991000 -0.0011270 - 3 12.4262000 0.0081710 - 4 5.6402700 -0.0616520 - 5 1.8794500 0.1618800 - 6 1.0692500 0.2756330 - 7 0.5995540 0.3042190 - 8 0.3259080 0.2590940 - 9 0.1707020 0.1672860 - 10 0.0861840 0.0688650 -D 10 - 1 43.8130000 -0.0001920 - 2 19.8991000 0.0016040 - 3 12.4262000 -0.0098070 - 4 5.6402700 0.0722610 - 5 1.8794500 -0.2126390 - 6 1.0692500 -0.4143280 - 7 0.5995540 -0.2072930 - 8 0.3259080 0.2166400 - 9 0.1707020 0.4503280 - 10 0.0861840 0.3260470 -D 10 - 1 43.8130000 0.0006010 - 2 19.8991000 -0.0044620 - 3 12.4262000 0.0187110 - 4 5.6402700 -0.1203430 - 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12 0.5725730 2.0354810 - 13 0.2878640 4.8458390 - 14 0.1415920 -3.8200850 - 15 0.0675100 -0.1992670 -S 15 - 1 413.6000000 0.0007230 - 2 103.5350000 -0.0245520 - 3 64.1243000 0.1165430 - 4 39.8615000 -0.2862430 - 5 24.7987000 0.3824860 - 6 13.9302000 -0.4129910 - 7 7.8013800 2.9730610 - 8 4.8699100 -10.5360960 - 9 2.7428100 17.8678350 - 10 1.7119200 -8.5137410 - 11 1.0158000 -10.8888750 - 12 0.5725730 16.9161650 - 13 0.2878640 -10.5173940 - 14 0.1415920 2.4231110 - 15 0.0675100 2.1083970 -S 1 - 1 0.0318870 1.0000000 -S 1 - 1 5.7615000 1.0000000 -S 1 - 1 3.5732000 1.0000000 -P 12 - 1 393.3780000 0.0000050 - 2 34.4003000 0.0019530 - 3 21.4843000 -0.0225700 - 4 13.4194000 0.1043340 - 5 8.3804900 -0.1002180 - 6 5.1899400 -0.2322400 - 7 1.8586300 0.3832730 - 8 1.0315300 0.4888420 - 9 0.5492050 0.2701700 - 10 0.2700570 0.0549560 - 11 0.1241700 0.0032310 - 12 0.0562650 0.0007140 -P 12 - 1 393.3780000 -0.0000010 - 2 34.4003000 -0.0005970 - 3 21.4843000 0.0067220 - 4 13.4194000 -0.0315200 - 5 8.3804900 0.0334640 - 6 5.1899400 0.0654460 - 7 1.8586300 -0.1329850 - 8 1.0315300 -0.1837780 - 9 0.5492050 -0.0979100 - 10 0.2700570 0.1553100 - 11 0.1241700 0.4305860 - 12 0.0562650 0.4499480 -P 12 - 1 393.3780000 -0.0000040 - 2 34.4003000 -0.0010070 - 3 21.4843000 0.0133030 - 4 13.4194000 -0.0659420 - 5 8.3804900 0.0680320 - 6 5.1899400 0.1546200 - 7 1.8586300 -0.3345030 - 8 1.0315300 -0.4867300 - 9 0.5492050 0.0680490 - 10 0.2700570 0.6768730 - 11 0.1241700 0.4130540 - 12 0.0562650 0.0407020 -P 12 - 1 393.3780000 -0.0000200 - 2 34.4003000 0.0006900 - 3 21.4843000 0.0096580 - 4 13.4194000 -0.0763270 - 5 8.3804900 0.0588180 - 6 5.1899400 0.3278770 - 7 1.8586300 -0.9464050 - 8 1.0315300 -0.6305640 - 9 0.5492050 1.6323920 - 10 0.2700570 0.2341700 - 11 0.1241700 -0.9225510 - 12 0.0562650 -0.1668600 -P 12 - 1 393.3780000 0.0000310 - 2 34.4003000 -0.0011490 - 3 21.4843000 -0.0147660 - 4 13.4194000 0.1225100 - 5 8.3804900 -0.0880640 - 6 5.1899400 -0.6398770 - 7 1.8586300 3.3651140 - 8 1.0315300 -3.4776510 - 9 0.5492050 -0.2409940 - 10 0.2700570 2.2262310 - 11 0.1241700 -1.0132520 - 12 0.0562650 -0.3037430 -P 12 - 1 393.3780000 -0.0005760 - 2 34.4003000 0.1051820 - 3 21.4843000 -0.5513360 - 4 13.4194000 1.5580790 - 5 8.3804900 -2.4882440 - 6 5.1899400 1.3706840 - 7 1.8586300 3.5240310 - 8 1.0315300 -8.2203150 - 9 0.5492050 8.1974080 - 10 0.2700570 -4.3726250 - 11 0.1241700 0.7179430 - 12 0.0562650 0.5610450 -P 1 - 1 0.0251200 1.0000000 -P 1 - 1 5.5695000 1.0000000 -P 1 - 1 3.4845000 1.0000000 -D 10 - 1 58.1968000 0.0000860 - 2 20.2554000 -0.0006670 - 3 12.6079000 0.0076160 - 4 5.8790400 -0.0613110 - 5 1.9818600 0.1725670 - 6 1.1232200 0.2879770 - 7 0.6296090 0.3035360 - 8 0.3455230 0.2480300 - 9 0.1837110 0.1567080 - 10 0.0939850 0.0638530 -D 10 - 1 58.1968000 -0.0001370 - 2 20.2554000 0.0010940 - 3 12.6079000 -0.0095830 - 4 5.8790400 0.0753300 - 5 1.9818600 -0.2469430 - 6 1.1232200 -0.4422110 - 7 0.6296090 -0.1577800 - 8 0.3455230 0.2625890 - 9 0.1837110 0.4399190 - 10 0.0939850 0.2968390 -D 10 - 1 58.1968000 0.0004750 - 2 20.2554000 -0.0045800 - 3 12.6079000 0.0208790 - 4 5.8790400 -0.1273270 - 5 1.9818600 0.5802830 - 6 1.1232200 0.5251810 - 7 0.6296090 -0.7014920 - 8 0.3455230 -0.6187960 - 9 0.1837110 0.1625180 - 10 0.0939850 0.5585850 -D 10 - 1 58.1968000 0.0008940 - 2 20.2554000 -0.0093280 - 3 12.6079000 0.0388740 - 4 5.8790400 -0.2284820 - 5 1.9818600 1.6233820 - 6 1.1232200 -0.9640830 - 7 0.6296090 -1.3247310 - 8 0.3455230 1.1506530 - 9 0.1837110 0.5492260 - 10 0.0939850 -0.5367150 -D 10 - 1 58.1968000 0.0057080 - 2 20.2554000 -0.0592650 - 3 12.6079000 0.1047510 - 4 5.8790400 0.1049320 - 5 1.9818600 -2.8794460 - 6 1.1232200 5.3285780 - 7 0.6296090 -3.7713170 - 8 0.3455230 0.2708710 - 9 0.1837110 1.1748770 - 10 0.0939850 -0.1838840 -D 1 - 1 0.0451010 1.0000000 -D 1 - 1 5.0803000 1.0000000 -D 1 - 1 3.1783000 1.0000000 -F 1 - 1 3.5678000 1.0000000 -F 1 - 1 1.9822000 1.0000000 -F 1 - 1 1.1013000 1.0000000 -F 1 - 1 0.6119000 1.0000000 -F 1 - 1 0.2388000 1.0000000 -G 1 - 1 3.2988000 1.0000000 -G 1 - 1 1.8978000 1.0000000 -G 1 - 1 1.0918000 1.0000000 -G 1 - 1 0.4419000 1.0000000 -H 1 - 1 2.9743000 1.0000000 -H 1 - 1 1.7127000 1.0000000 -H 1 - 1 0.7332000 1.0000000 -I 1 - 1 2.9763000 1.0000000 -I 1 - 1 1.5370000 1.0000000 - - diff --git a/data/basis/cc-pwcvdz b/data/basis/cc-pwcvdz index 1eba1258..cb893baa 100644 --- a/data/basis/cc-pwcvdz +++ b/data/basis/cc-pwcvdz @@ -1,601 +1,662 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: cc-pwCVDZ +! Description: DZP Double Zeta + Polarization + Tight Core +! Role: orbital +! Version: 0 (Data from the original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + BORON -S 8 - 1 4570.0000000 0.0006960 - 2 685.9000000 0.0053530 - 3 156.5000000 0.0271340 - 4 44.4700000 0.1013800 - 5 14.4800000 0.2720550 - 6 5.1310000 0.4484030 - 7 1.8980000 0.2901230 - 8 0.3329000 0.0143220 -S 8 - 1 4570.0000000 -0.0001390 - 2 685.9000000 -0.0010970 - 3 156.5000000 -0.0054440 - 4 44.4700000 -0.0219160 - 5 14.4800000 -0.0597510 - 6 5.1310000 -0.1387320 - 7 1.8980000 -0.1314820 - 8 0.3329000 0.5395260 +S 9 +1 4570.0000000 0.0006960 +2 685.9000000 0.0053530 +3 156.5000000 0.0271340 +4 44.4700000 0.1013800 +5 14.4800000 0.2720550 +6 5.1310000 0.4484030 +7 1.8980000 0.2901230 +8 0.3329000 0.0143220 +9 0.1043000 -0.0034860 +S 9 +1 4570.0000000 -0.0001390 +2 685.9000000 -0.0010970 +3 156.5000000 -0.0054440 +4 44.4700000 -0.0219160 +5 14.4800000 -0.0597510 +6 5.1310000 -0.1387320 +7 1.8980000 -0.1314820 +8 0.3329000 0.5395260 +9 0.1043000 0.5807740 S 1 - 1 0.1043000 1.0000000 +1 2.463000 1.000000 S 1 - 1 2.4630000 1.0000000 -P 3 - 1 6.0010000 0.0354810 - 2 1.2410000 0.1980720 - 3 0.3364000 0.5052300 +1 0.1043000 1.0000000 +P 4 +1 6.0010000 0.0354810 +2 1.2410000 0.1980720 +3 0.3364000 0.5052300 +4 0.0953800 0.4794990 P 1 - 1 0.0953800 1.0000000 +1 4.566000 1.000000 P 1 - 1 4.5660000 1.0000000 +1 0.0953800 1.0000000 D 1 - 1 0.3430000 1.0000000 +1 0.3430000 1.0000000 CARBON -S 8 - 1 6665.0000000 0.0006920 - 2 1000.0000000 0.0053290 - 3 228.0000000 0.0270770 - 4 64.7100000 0.1017180 - 5 21.0600000 0.2747400 - 6 7.4950000 0.4485640 - 7 2.7970000 0.2850740 - 8 0.5215000 0.0152040 -S 8 - 1 6665.0000000 -0.0001460 - 2 1000.0000000 -0.0011540 - 3 228.0000000 -0.0057250 - 4 64.7100000 -0.0233120 - 5 21.0600000 -0.0639550 - 6 7.4950000 -0.1499810 - 7 2.7970000 -0.1272620 - 8 0.5215000 0.5445290 +S 9 +1 6665.0000000 0.0006920 +2 1000.0000000 0.0053290 +3 228.0000000 0.0270770 +4 64.7100000 0.1017180 +5 21.0600000 0.2747400 +6 7.4950000 0.4485640 +7 2.7970000 0.2850740 +8 0.5215000 0.0152040 +9 0.1596000 -0.0031910 +S 9 +1 6665.0000000 -0.0001460 +2 1000.0000000 -0.0011540 +3 228.0000000 -0.0057250 +4 64.7100000 -0.0233120 +5 21.0600000 -0.0639550 +6 7.4950000 -0.1499810 +7 2.7970000 -0.1272620 +8 0.5215000 0.5445290 +9 0.1596000 0.5804960 S 1 - 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3 2.4561900 -0.3691550 - 4 1.0352900 -0.4309590 - 5 0.4020080 0.3749650 -D 1 - 1 0.1370570 1.0000000 -D 1 - 1 2.4699000 1.0000000 -F 1 - 1 3.4821000 1.0000000 -F 1 - 1 1.1484000 1.0000000 - - diff --git a/data/basis/cc-pwcvqz b/data/basis/cc-pwcvqz index 563c55a2..1d3b1e93 100644 --- a/data/basis/cc-pwcvqz +++ b/data/basis/cc-pwcvqz @@ -1,1253 +1,5039 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: cc-pwCVQZ +! Description: QZ3P Quadruple Zeta + Polarization + Tight Core +! Role: orbital +! Version: 0 (Data from the original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + BORON -S 9 - 1 23870.0000000 0.0000880 - 2 3575.0000000 0.0006870 - 3 812.8000000 0.0036000 - 4 229.7000000 0.0149490 - 5 74.6900000 0.0514350 - 6 26.8100000 0.1433020 - 7 10.3200000 0.3009350 - 8 4.1780000 0.4035260 - 9 1.7270000 0.2253400 -S 9 - 1 23870.0000000 -0.0000180 - 2 3575.0000000 -0.0001390 - 3 812.8000000 -0.0007250 - 4 229.7000000 -0.0030630 - 5 74.6900000 -0.0105810 - 6 26.8100000 -0.0313650 - 7 10.3200000 -0.0710120 - 8 4.1780000 -0.1321030 - 9 1.7270000 -0.1230720 +S 12 +1 23870.0000000 0.0000880 +2 3575.0000000 0.0006870 +3 812.8000000 0.0036000 +4 229.7000000 0.0149490 +5 74.6900000 0.0514350 +6 26.8100000 0.1433020 +7 10.3200000 0.3009350 +8 4.1780000 0.4035260 +9 1.7270000 0.2253400 +10 0.4704000 0.0154070 +11 0.1896000 -0.0039550 +12 0.0739400 0.0011240 +S 12 +1 23870.0000000 -0.0000180 +2 3575.0000000 -0.0001390 +3 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0.3050360 - 8 0.2227700 0.2151500 - 9 0.1053420 0.0997580 -D 9 - 1 75.3751000 -0.0002030 - 2 19.8901000 -0.0020860 - 3 7.8792400 0.0194280 - 4 2.9083400 -0.0871060 - 5 1.6388300 -0.2864130 - 6 0.8757300 -0.3319080 - 7 0.4504830 -0.0021210 - 8 0.2227700 0.4023550 - 9 0.1053420 0.4543320 -D 9 - 1 75.3751000 -0.0003550 - 2 19.8901000 -0.0031930 - 3 7.8792400 0.0319560 - 4 2.9083400 -0.1855990 - 5 1.6388300 -0.5831850 - 6 0.8757300 -0.0727660 - 7 0.4504830 0.7987070 - 8 0.2227700 0.3016360 - 9 0.1053420 -0.5409680 -D 9 - 1 75.3751000 -0.0001820 - 2 19.8901000 -0.0072830 - 3 7.8792400 0.0616630 - 4 2.9083400 -0.4441680 - 5 1.6388300 -0.7998390 - 6 0.8757300 1.3061620 - 7 0.4504830 0.3470880 - 8 0.2227700 -1.2223020 - 9 0.1053420 0.1744000 -D 1 - 1 0.0464550 1.0000000 -D 1 - 1 3.7392000 1.0000000 -D 1 - 1 1.3265000 1.0000000 -F 1 - 1 4.8039000 1.0000000 -F 1 - 1 2.0615000 1.0000000 -F 1 - 1 0.8846000 1.0000000 -F 1 - 1 0.3172000 1.0000000 -G 1 - 1 2.8855000 1.0000000 -G 1 - 1 1.4087000 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- 9 1.6492800 -0.4427320 - 10 0.8832260 -1.4323570 - 11 0.4519700 1.2199820 - 12 0.1530060 1.3428560 - 13 0.0678490 -0.8361540 -S 13 - 1 7374.2200000 -0.0000140 - 2 1114.7200000 -0.0000950 - 3 249.9380000 -0.0003820 - 4 37.5315000 -0.0080940 - 5 23.4385000 0.0598120 - 6 14.6379000 -0.1876680 - 7 5.5542100 0.5255080 - 8 3.4224200 0.4667230 - 9 1.6492800 -2.0232050 - 10 0.8832260 -0.6914780 - 11 0.4519700 3.3320100 - 12 0.1530060 -1.9922090 - 13 0.0678490 -0.6067250 -S 13 - 1 7374.2200000 -0.0000200 - 2 1114.7200000 -0.0002080 - 3 249.9380000 -0.0003950 - 4 37.5315000 -0.0264950 - 5 23.4385000 0.1507880 - 6 14.6379000 -0.4024970 - 7 5.5542100 1.3689580 - 8 3.4224200 0.2373890 - 9 1.6492800 -6.6015610 - 10 0.8832260 8.6166140 - 11 0.4519700 -3.5310110 - 12 0.1530060 -1.7537080 - 13 0.0678490 3.5259850 -S 1 - 1 0.0299320 1.0000000 -S 1 - 1 2.3096000 1.0000000 -S 1 - 1 1.4461000 1.0000000 -P 10 - 1 186.8620000 0.0001090 - 2 12.3059000 0.0560310 - 3 7.6935800 -0.1675940 - 4 3.7795600 -0.1363730 - 5 2.3232600 0.3251810 - 6 1.1847300 0.5055390 - 7 0.6092370 0.3232040 - 8 0.2968270 0.0788210 - 9 0.1372710 0.0040650 - 10 0.0621260 0.0012500 -P 10 - 1 186.8620000 -0.0000350 - 2 12.3059000 -0.0167420 - 3 7.6935800 0.0520850 - 4 3.7795600 0.0385720 - 5 2.3232600 -0.1095340 - 6 1.1847300 -0.1882860 - 7 0.6092370 -0.1245600 - 8 0.2968270 0.1171100 - 9 0.1372710 0.4230670 - 10 0.0621260 0.4736850 -P 10 - 1 186.8620000 -0.0000680 - 2 12.3059000 -0.0314700 - 3 7.6935800 0.0979240 - 4 3.7795600 0.0812320 - 5 2.3232600 -0.2287880 - 6 1.1847300 -0.4007930 - 7 0.6092370 -0.1097740 - 8 0.2968270 0.4791740 - 9 0.1372710 0.5581190 - 10 0.0621260 0.1517420 -P 10 - 1 186.8620000 0.0001220 - 2 12.3059000 0.0521280 - 3 7.6935800 -0.1624920 - 4 3.7795600 -0.2125080 - 5 2.3232600 0.6239090 - 6 1.1847300 0.7831600 - 7 0.6092370 -0.8575390 - 8 0.2968270 -0.9666410 - 9 0.1372710 0.7421150 - 10 0.0621260 0.4634940 -P 10 - 1 186.8620000 0.0002540 - 2 12.3059000 0.0713490 - 3 7.6935800 -0.2177380 - 4 3.7795600 -0.7639570 - 5 2.3232600 2.4866360 - 6 1.1847300 -0.8314040 - 7 0.6092370 -2.1695430 - 8 0.2968270 2.2490950 - 9 0.1372710 -0.1275420 - 10 0.0621260 -0.7284670 -P 1 - 1 0.0276060 1.0000000 -P 1 - 1 3.2158000 1.0000000 -P 1 - 1 1.5442000 1.0000000 -D 9 - 1 80.6204000 0.0002370 - 2 22.1259000 0.0022370 - 3 7.9583400 -0.0176500 - 4 3.1956900 0.0788370 - 5 1.8113700 0.2317500 - 6 0.9713830 0.3192230 - 7 0.5017970 0.3020620 - 8 0.2490680 0.2104350 - 9 0.1179700 0.0966100 -D 9 - 1 80.6204000 -0.0002760 - 2 22.1259000 -0.0023470 - 3 7.9583400 0.0190780 - 4 3.1956900 -0.0936260 - 5 1.8113700 -0.3085340 - 6 0.9713830 -0.3262390 - 7 0.5017970 0.0310980 - 8 0.2490680 0.4099490 - 9 0.1179700 0.4368930 -D 9 - 1 80.6204000 -0.0004280 - 2 22.1259000 -0.0036360 - 3 7.9583400 0.0308490 - 4 3.1956900 -0.1829010 - 5 1.8113700 -0.6144640 - 6 0.9713830 -0.0158290 - 7 0.5017970 0.8110440 - 8 0.2490680 0.2541130 - 9 0.1179700 -0.5519210 -D 9 - 1 80.6204000 -0.0002410 - 2 22.1259000 -0.0084470 - 3 7.9583400 0.0698380 - 4 3.1956900 -0.5173290 - 5 1.8113700 -0.7709280 - 6 0.9713830 1.4511960 - 7 0.5017970 0.1698730 - 8 0.2490680 -1.1898870 - 9 0.1179700 0.2468430 -D 1 - 1 0.0519500 1.0000000 -D 1 - 1 4.0362000 1.0000000 -D 1 - 1 1.5119000 1.0000000 -F 1 - 1 5.4971000 1.0000000 -F 1 - 1 2.3688000 1.0000000 -F 1 - 1 1.0208000 1.0000000 -F 1 - 1 0.3691000 1.0000000 -G 1 - 1 3.2091000 1.0000000 -G 1 - 1 1.6016000 1.0000000 -G 1 - 1 0.6740000 1.0000000 -H 1 - 1 3.0445000 1.0000000 -H 1 - 1 1.3436000 1.0000000 - -PALLADIUM -S 13 - 1 7844.8900000 0.0000150 - 2 1169.5300000 0.0001070 - 3 259.6440000 0.0004120 - 4 39.2211000 0.0098640 - 5 24.4934000 -0.0719220 - 6 15.2969000 0.2128330 - 7 6.0389600 -0.4542200 - 8 3.7622800 -0.2996210 - 9 1.8071000 0.5046120 - 10 0.9743050 0.6622770 - 11 0.4972030 0.2406810 - 12 0.1620200 0.0126460 - 13 0.0714600 -0.0004720 -S 13 - 1 7844.8900000 -0.0000050 - 2 1169.5300000 -0.0000330 - 3 259.6440000 -0.0001350 - 4 39.2211000 -0.0027160 - 5 24.4934000 0.0205170 - 6 15.2969000 -0.0636890 - 7 6.0389600 0.1551180 - 8 3.7622800 0.0800520 - 9 1.8071000 -0.1865700 - 10 0.9743050 -0.3054990 - 11 0.4972030 -0.1813090 - 12 0.1620200 0.3039740 - 13 0.0714600 0.6177640 -S 13 - 1 7844.8900000 -0.0000100 - 2 1169.5300000 -0.0000840 - 3 259.6440000 -0.0002300 - 4 39.2211000 -0.0090740 - 5 24.4934000 0.0563390 - 6 15.2969000 -0.1563130 - 7 6.0389600 0.3943670 - 8 3.7622800 0.1184910 - 9 1.8071000 -0.3911140 - 10 0.9743050 -1.3967980 - 11 0.4972030 1.1011240 - 12 0.1620200 1.3128540 - 13 0.0714600 -0.6576300 -S 13 - 1 7844.8900000 0.0000020 - 2 1169.5300000 0.0000150 - 3 259.6440000 0.0000580 - 4 39.2211000 0.0012900 - 5 24.4934000 -0.0092020 - 6 15.2969000 0.0283700 - 7 6.0389600 -0.0690030 - 8 3.7622800 -0.0717590 - 9 1.8071000 0.2549580 - 10 0.9743050 0.1451930 - 11 0.4972030 -0.4647570 - 12 0.1620200 0.2244370 - 13 0.0714600 0.1291750 -S 13 - 1 7844.8900000 -0.0000150 - 2 1169.5300000 -0.0001090 - 3 259.6440000 -0.0004080 - 4 39.2211000 -0.0090780 - 5 24.4934000 0.0648030 - 6 15.2969000 -0.1999130 - 7 6.0389600 0.4866890 - 8 3.7622800 0.5061480 - 9 1.8071000 -1.8058520 - 10 0.9743050 -1.0058890 - 11 0.4972030 3.2670160 - 12 0.1620200 -1.5764190 - 13 0.0714600 -0.9382990 -S 1 - 1 0.0313100 1.0000000 -S 1 - 1 2.5834000 1.0000000 -S 1 - 1 1.6177000 1.0000000 -P 10 - 1 98.8243000 0.0003180 - 2 27.9859000 -0.0046710 - 3 17.4873000 0.0292410 - 4 6.7863800 -0.1992820 - 5 1.9878800 0.4101390 - 6 1.0657300 0.4471440 - 7 0.5838290 0.2362210 - 8 0.3146360 0.0624690 - 9 0.1357370 0.0060750 - 10 0.0602770 -0.0000850 -P 10 - 1 98.8243000 -0.0000510 - 2 27.9859000 0.0006780 - 3 17.4873000 -0.0066790 - 4 6.7863800 0.0544150 - 5 1.9878800 -0.1382020 - 6 1.0657300 -0.1410000 - 7 0.5838290 -0.1010710 - 8 0.3146360 0.1265930 - 9 0.1357370 0.4211200 - 10 0.0602770 0.4722370 -P 10 - 1 98.8243000 -0.0001660 - 2 27.9859000 0.0022660 - 3 17.4873000 -0.0161180 - 4 6.7863800 0.1219530 - 5 1.9878800 -0.3403790 - 6 1.0657300 -0.3281810 - 7 0.5838290 -0.0330520 - 8 0.3146360 0.5487950 - 9 0.1357370 0.5332220 - 10 0.0602770 0.0994340 -P 10 - 1 98.8243000 0.0004190 - 2 27.9859000 -0.0058840 - 3 17.4873000 0.0317000 - 4 6.7863800 -0.2240400 - 5 1.9878800 0.8656960 - 6 1.0657300 0.3452800 - 7 0.5838290 -0.9931720 - 8 0.3146360 -0.6775520 - 9 0.1357370 0.7731840 - 10 0.0602770 0.3765310 -P 10 - 1 98.8243000 0.0000090 - 2 27.9859000 -0.0013240 - 3 17.4873000 0.0372040 - 4 6.7863800 -0.3882460 - 5 1.9878800 2.6384130 - 6 1.0657300 -2.7457290 - 7 0.5838290 -0.6384020 - 8 0.3146360 1.9045610 - 9 0.1357370 -0.1954810 - 10 0.0602770 -0.6798620 -P 1 - 1 0.0265400 1.0000000 -P 1 - 1 3.2460000 1.0000000 -P 1 - 1 1.8118000 1.0000000 -D 9 - 1 78.3406000 0.0003190 - 2 21.0235000 0.0031690 - 3 7.5187300 -0.0301280 - 4 3.6893300 0.0820580 - 5 2.0193400 0.2405330 - 6 1.0717600 0.3254140 - 7 0.5516620 0.3009480 - 8 0.2739330 0.2050090 - 9 0.1301110 0.0921770 -D 9 - 1 78.3406000 -0.0003900 - 2 21.0235000 -0.0033600 - 3 7.5187300 0.0334560 - 4 3.6893300 -0.0998880 - 5 2.0193400 -0.3344540 - 6 1.0717600 -0.3267360 - 7 0.5516620 0.0663700 - 8 0.2739330 0.4205140 - 9 0.1301110 0.4170070 -D 9 - 1 78.3406000 -0.0005710 - 2 21.0235000 -0.0049650 - 3 7.5187300 0.0523140 - 4 3.6893300 -0.1757260 - 5 2.0193400 -0.6558300 - 6 1.0717600 0.0297190 - 7 0.5516620 0.8321610 - 8 0.2739330 0.1960240 - 9 0.1301110 -0.5651970 -D 9 - 1 78.3406000 -0.0004130 - 2 21.0235000 -0.0116470 - 3 7.5187300 0.1255530 - 4 3.6893300 -0.5684920 - 5 2.0193400 -0.7972550 - 6 1.0717600 1.5702270 - 7 0.5516620 0.0164980 - 8 0.2739330 -1.1631360 - 9 0.1301110 0.3227120 -D 1 - 1 0.0574730 1.0000000 -D 1 - 1 4.4081000 1.0000000 -D 1 - 1 1.7026000 1.0000000 -F 1 - 1 6.1583000 1.0000000 -F 1 - 1 2.6720000 1.0000000 -F 1 - 1 1.1593000 1.0000000 -F 1 - 1 0.4226000 1.0000000 -G 1 - 1 3.5354000 1.0000000 -G 1 - 1 1.8090000 1.0000000 -G 1 - 1 0.7801000 1.0000000 -H 1 - 1 3.3608000 1.0000000 -H 1 - 1 1.5307000 1.0000000 - - diff --git a/data/basis/cc-pwcvtz b/data/basis/cc-pwcvtz index b5b2d84a..e0fdd33b 100644 --- a/data/basis/cc-pwcvtz +++ b/data/basis/cc-pwcvtz @@ -1,817 +1,3605 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: cc-pwCVTZ +! Description: TZ2P Triple Zeta + Polarization + Tight Core +! Role: orbital +! Version: 0 (Data from the original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + BORON -S 8 - 1 5473.0000000 0.0005550 - 2 820.9000000 0.0042910 - 3 186.8000000 0.0219490 - 4 52.8300000 0.0844410 - 5 17.0800000 0.2385570 - 6 5.9990000 0.4350720 - 7 2.2080000 0.3419550 - 8 0.2415000 -0.0095450 -S 8 - 1 5473.0000000 -0.0001120 - 2 820.9000000 -0.0008680 - 3 186.8000000 -0.0044840 - 4 52.8300000 -0.0176830 - 5 17.0800000 -0.0536390 - 6 5.9990000 -0.1190050 - 7 2.2080000 -0.1658240 - 8 0.2415000 0.5959810 +S 10 +1 5473.0000000 0.0005550 +2 820.9000000 0.0042910 +3 186.8000000 0.0219490 +4 52.8300000 0.0844410 +5 17.0800000 0.2385570 +6 5.9990000 0.4350720 +7 2.2080000 0.3419550 +8 0.5879000 0.0368560 +9 0.2415000 -0.0095450 +10 0.0861000 0.0023680 +S 10 +1 5473.0000000 -0.0001120 +2 820.9000000 -0.0008680 +3 186.8000000 -0.0044840 +4 52.8300000 -0.0176830 +5 17.0800000 -0.0536390 +6 5.9990000 -0.1190050 +7 2.2080000 -0.1658240 +8 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: d-aug-cc-pV5Z +! Description: V5Z4PD Valence Quintuple Zeta + Polarization + Diffuse +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: d-aug-cc-pV6Z +! Description: V6Z5P Valence Sextuple Zeta + Polarization + Diffuse +! Role: orbital +! Version: 0 (Data from the original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN -S 5 - 1 1776.7755600 0.0000440 - 2 254.0177120 0.0003720 - 3 54.6980390 0.0020940 - 4 15.0183440 0.0088630 - 5 4.91507800 0.0305400 +S 10 +1 1776.7755600 0.0000440 +2 254.0177120 0.0003720 +3 54.6980390 0.0020940 +4 15.0183440 0.0088630 +5 4.91507800 0.0305400 +6 1.79492400 0.0903420 +7 0.71071600 0.2132390 +8 0.30480200 0.3523500 +9 0.13804600 0.3396570 +10 0.06215700 0.1073300 S 1 - 1 1.79492400 1.0000000 +1 1.79492400 1.0000000 S 1 - 1 0.71071600 1.0000000 +1 0.71071600 1.0000000 S 1 - 1 0.30480200 1.0000000 +1 0.30480200 1.0000000 S 1 - 1 0.13804600 1.0000000 +1 0.13804600 1.0000000 S 1 - 1 0.06215700 1.0000000 +1 0.06215700 1.0000000 S 1 - 1 0.0189000 1.0000000 +1 0.0189 1.0000 S 1 - 1 0.0057500 1.0000000 +1 0.00575 1.0000 P 1 - 1 8.6490000 1.0000000 +1 8.6490000 1.0000000 P 1 - 1 3.4300000 1.0000000 +1 3.4300000 1.0000000 P 1 - 1 1.3600000 1.0000000 +1 1.3600000 1.0000000 P 1 - 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1 4.4930000 1.0000000 +1 4.4930000 1.0000000 S 1 - 1 1.8370000 1.0000000 +1 1.8370000 1.0000000 S 1 - 1 0.8349000 1.0000000 +1 0.8349000 1.0000000 S 1 - 1 0.3658000 1.0000000 +1 0.3658000 1.0000000 S 1 - 1 0.1570000 1.0000000 +1 0.1570000 1.0000000 S 1 - 1 0.0593500 1.0000000 +1 0.05935 1.0000 S 1 - 1 0.0224000 1.0000000 -P 5 - 1 525.6000000 0.00016664 - 2 124.6000000 0.00143336 - 3 40.3400000 0.00754762 - 4 15.1800000 0.02859456 - 5 6.2450000 0.08438858 +1 0.0224 1.0000 +P 10 +1 525.6000000 0.00016664 +2 124.6000000 0.00143336 +3 40.3400000 0.00754762 +4 15.1800000 0.02859456 +5 6.2450000 0.08438858 +6 2.7320000 0.18748342 +7 1.2270000 0.29790579 +8 0.5492000 0.33855755 +9 0.2418000 0.24726093 +10 0.1025000 0.07003350 P 1 - 1 2.7320000 1.0000000 +1 2.7320000 1.0000000 P 1 - 1 1.2270000 1.0000000 +1 1.2270000 1.0000000 P 1 - 1 0.5492000 1.0000000 +1 0.5492000 1.0000000 P 1 - 1 0.2418000 1.0000000 +1 0.2418000 1.0000000 P 1 - 1 0.1025000 1.0000000 +1 0.1025000 1.0000000 P 1 - 1 0.0338000 1.0000000 +1 0.03380 1.0000 P 1 - 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1 0.7480000 1.0000000 +1 0.7480 1.0000 H 1 - 1 0.3720000 1.0000000 +1 0.3720 1.0000 I 1 - 1 2.7730000 1.0000000 +1 2.7730000 1.0000000 I 1 - 1 1.3450000 1.0000000 - - +1 1.3450 1.0000 +$END \ No newline at end of file diff --git a/data/basis/d-aug-cc-pvdz b/data/basis/d-aug-cc-pvdz index ffcc5577..b579efe3 100644 --- a/data/basis/d-aug-cc-pvdz +++ b/data/basis/d-aug-cc-pvdz @@ -1,289 +1,322 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: d-aug-cc-pVDZ +! Description: VDZ2PD Valence Double Zeta + Polarization + Diffuse +! Role: orbital +! Version: 0 (Data from the original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 +S 4 +1 13.0100000 0.0196850 +2 1.9620000 0.1379770 +3 0.4446000 0.4781480 +4 0.1220000 0.5012400 S 1 - 1 0.1220000 1.0000000 +1 0.1220000 1.0000000 S 1 - 1 0.0297400 1.0000000 +1 0.0297400 1.0000000 S 1 - 1 0.0072500 1.0000000 +1 0.00725 1.000000 P 1 - 1 0.7270000 1.0000000 +1 0.7270000 1.0000000 P 1 - 1 0.1410000 1.0000000 +1 0.1410000 1.0000000 P 1 - 1 0.0273000 1.0000000 +1 0.02730 1.000000 HELIUM -S 3 - 1 38.3600000 0.0238090 - 2 5.7700000 0.1548910 - 3 1.2400000 0.4699870 +S 4 +1 38.3600000 0.0238090 +2 5.7700000 0.1548910 +3 1.2400000 0.4699870 +4 0.2976000 0.5130270 S 1 - 1 0.2976000 1.0000000 +1 0.2976000 1.0000000 S 1 - 1 0.0725500 1.0000000 +1 0.0725500 1.0000000 S 1 - 1 0.0177000 1.0000000 +1 0.0177 1.000000 P 1 - 1 1.2750000 1.0000000 +1 1.2750000 1.0000000 P 1 - 1 0.2473000 1.0000000 +1 0.2473000 1.0000000 P 1 - 1 0.0480000 1.0000000 +1 0.0480 1.000000 BORON -S 8 - 1 4570.0000000 0.0006960 - 2 685.9000000 0.0053530 - 3 156.5000000 0.0271340 - 4 44.4700000 0.1013800 - 5 14.4800000 0.2720550 - 6 5.1310000 0.4484030 - 7 1.8980000 0.2901230 - 8 0.3329000 0.0143220 -S 8 - 1 4570.0000000 -0.0001390 - 2 685.9000000 -0.0010970 - 3 156.5000000 -0.0054440 - 4 44.4700000 -0.0219160 - 5 14.4800000 -0.0597510 - 6 5.1310000 -0.1387320 - 7 1.8980000 -0.1314820 - 8 0.3329000 0.5395260 +S 9 +1 4570.0000000 0.0006960 +2 685.9000000 0.0053530 +3 156.5000000 0.0271340 +4 44.4700000 0.1013800 +5 14.4800000 0.2720550 +6 5.1310000 0.4484030 +7 1.8980000 0.2901230 +8 0.3329000 0.0143220 +9 0.1043000 -0.0034860 +S 9 +1 4570.0000000 -0.0001390 +2 685.9000000 -0.0010970 +3 156.5000000 -0.0054440 +4 44.4700000 -0.0219160 +5 14.4800000 -0.0597510 +6 5.1310000 -0.1387320 +7 1.8980000 -0.1314820 +8 0.3329000 0.5395260 +9 0.1043000 0.5807740 S 1 - 1 0.1043000 1.0000000 +1 0.1043000 1.0000000 S 1 - 1 0.0310500 1.0000000 +1 0.0310500 1.0000000 S 1 - 1 0.0092400 1.0000000 -P 3 - 1 6.0010000 0.0354810 - 2 1.2410000 0.1980720 - 3 0.3364000 0.5052300 +1 0.00924 1.000000 +P 4 +1 6.0010000 0.0354810 +2 1.2410000 0.1980720 +3 0.3364000 0.5052300 +4 0.0953800 0.4794990 P 1 - 1 0.0953800 1.0000000 +1 0.0953800 1.0000000 P 1 - 1 0.0237800 1.0000000 +1 0.0237800 1.0000000 P 1 - 1 0.0059300 1.0000000 +1 0.00593 1.000000 D 1 - 1 0.3430000 1.0000000 +1 0.3430000 1.0000000 D 1 - 1 0.0904000 1.0000000 +1 0.0904000 1.0000000 D 1 - 1 0.0238000 1.0000000 +1 0.02380 1.000000 CARBON -S 8 - 1 6665.0000000 0.0006920 - 2 1000.0000000 0.0053290 - 3 228.0000000 0.0270770 - 4 64.7100000 0.1017180 - 5 21.0600000 0.2747400 - 6 7.4950000 0.4485640 - 7 2.7970000 0.2850740 - 8 0.5215000 0.0152040 -S 8 - 1 6665.0000000 -0.0001460 - 2 1000.0000000 -0.0011540 - 3 228.0000000 -0.0057250 - 4 64.7100000 -0.0233120 - 5 21.0600000 -0.0639550 - 6 7.4950000 -0.1499810 - 7 2.7970000 -0.1272620 - 8 0.5215000 0.5445290 +S 9 +1 6665.0000000 0.0006920 +2 1000.0000000 0.0053290 +3 228.0000000 0.0270770 +4 64.7100000 0.1017180 +5 21.0600000 0.2747400 +6 7.4950000 0.4485640 +7 2.7970000 0.2850740 +8 0.5215000 0.0152040 +9 0.1596000 -0.0031910 +S 9 +1 6665.0000000 -0.0001460 +2 1000.0000000 -0.0011540 +3 228.0000000 -0.0057250 +4 64.7100000 -0.0233120 +5 21.0600000 -0.0639550 +6 7.4950000 -0.1499810 +7 2.7970000 -0.1272620 +8 0.5215000 0.5445290 +9 0.1596000 0.5804960 S 1 - 1 0.1596000 1.0000000 +1 0.1596000 1.0000000 S 1 - 1 0.0469000 1.0000000 +1 0.0469000 1.0000000 S 1 - 1 0.0138000 1.0000000 -P 3 - 1 9.4390000 0.0381090 - 2 2.0020000 0.2094800 - 3 0.5456000 0.5085570 +1 0.0138 1.000000 +P 4 +1 9.4390000 0.0381090 +2 2.0020000 0.2094800 +3 0.5456000 0.5085570 +4 0.1517000 0.4688420 P 1 - 1 0.1517000 1.0000000 +1 0.1517000 1.0000000 P 1 - 1 0.0404100 1.0000000 +1 0.0404100 1.0000000 P 1 - 1 0.0108000 1.0000000 +1 0.0108 1.000000 D 1 - 1 0.5500000 1.0000000 +1 0.5500000 1.0000000 D 1 - 1 0.1510000 1.0000000 +1 0.1510000 1.0000000 D 1 - 1 0.0415000 1.0000000 +1 0.0415 1.000000 NITROGEN -S 8 - 1 9046.0000000 0.0007000 - 2 1357.0000000 0.0053890 - 3 309.3000000 0.0274060 - 4 87.7300000 0.1032070 - 5 28.5600000 0.2787230 - 6 10.2100000 0.4485400 - 7 3.8380000 0.2782380 - 8 0.7466000 0.0154400 -S 8 - 1 9046.0000000 -0.0001530 - 2 1357.0000000 -0.0012080 - 3 309.3000000 -0.0059920 - 4 87.7300000 -0.0245440 - 5 28.5600000 -0.0674590 - 6 10.2100000 -0.1580780 - 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1 0.2300000 1.0000000 +1 0.2300000 1.0000000 D 1 - 1 0.0647000 1.0000000 +1 0.0647 1.000000 OXYGEN -S 8 - 1 11720.0000000 0.0007100 - 2 1759.0000000 0.0054700 - 3 400.8000000 0.0278370 - 4 113.7000000 0.1048000 - 5 37.0300000 0.2830620 - 6 13.2700000 0.4487190 - 7 5.0250000 0.2709520 - 8 1.0130000 0.0154580 -S 8 - 1 11720.0000000 -0.0001600 - 2 1759.0000000 -0.0012630 - 3 400.8000000 -0.0062670 - 4 113.7000000 -0.0257160 - 5 37.0300000 -0.0709240 - 6 13.2700000 -0.1654110 - 7 5.0250000 -0.1169550 - 8 1.0130000 0.5573680 +S 9 +1 11720.0000000 0.0007100 +2 1759.0000000 0.0054700 +3 400.8000000 0.0278370 +4 113.7000000 0.1048000 +5 37.0300000 0.2830620 +6 13.2700000 0.4487190 +7 5.0250000 0.2709520 +8 1.0130000 0.0154580 +9 0.3023000 -0.0025850 +S 9 +1 11720.0000000 -0.0001600 +2 1759.0000000 -0.0012630 +3 400.8000000 -0.0062670 +4 113.7000000 -0.0257160 +5 37.0300000 -0.0709240 +6 13.2700000 -0.1654110 +7 5.0250000 -0.1169550 +8 1.0130000 0.5573680 +9 0.3023000 0.5727590 S 1 - 1 0.3023000 1.0000000 +1 0.3023000 1.0000000 S 1 - 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1 0.3897000 1.0000000 +1 0.3897000 1.0000000 S 1 - 1 0.0986300 1.0000000 +1 0.0986300 1.0000000 S 1 - 1 0.0250000 1.0000000 -P 3 - 1 22.6700000 0.0448780 - 2 4.9770000 0.2357180 - 3 1.3470000 0.5085210 +1 0.0250 1.000000 +P 4 +1 22.6700000 0.0448780 +2 4.9770000 0.2357180 +3 1.3470000 0.5085210 +4 0.3471000 0.4581200 P 1 - 1 0.3471000 1.0000000 +1 0.3471000 1.0000000 P 1 - 1 0.0850200 1.0000000 +1 0.0850200 1.0000000 P 1 - 1 0.0208000 1.0000000 +1 0.0208 1.000000 D 1 - 1 1.6400000 1.0000000 +1 1.6400000 1.0000000 D 1 - 1 0.4640000 1.0000000 +1 0.4640000 1.0000000 D 1 - 1 0.1310000 1.0000000 +1 0.1310 1.000000 NEON -S 8 - 1 17880.0000000 0.0007380 - 2 2683.0000000 0.0056770 - 3 611.5000000 0.0288830 - 4 173.5000000 0.1085400 - 5 56.6400000 0.2909070 - 6 20.4200000 0.4483240 - 7 7.8100000 0.2580260 - 8 1.6530000 0.0150630 -S 8 - 1 17880.0000000 -0.0001720 - 2 2683.0000000 -0.0013570 - 3 611.5000000 -0.0067370 - 4 173.5000000 -0.0276630 - 5 56.6400000 -0.0762080 - 6 20.4200000 -0.1752270 - 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1 0.6310000 1.0000000 +1 0.6310000 1.0000000 D 1 - 1 0.1810000 1.0000000 - - +1 0.1810 1.000000 +$END \ No newline at end of file diff --git a/data/basis/d-aug-cc-pvqz b/data/basis/d-aug-cc-pvqz index 9a084a41..894a2b2c 100644 --- a/data/basis/d-aug-cc-pvqz +++ b/data/basis/d-aug-cc-pvqz @@ -1,502 +1,575 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: d-aug-cc-pVQZ +! Description: VQZ3PD Valence Quadruple Zeta + Polarization + Diffuse +! Role: orbital +! Version: 0 (Data from the original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN -S 3 - 1 82.6400000 0.0020060 - 2 12.4100000 0.0153430 - 3 2.8240000 0.0755790 +S 6 +1 82.6400000 0.0020060 +2 12.4100000 0.0153430 +3 2.8240000 0.0755790 +4 0.7977000 0.2568750 +5 0.2581000 0.4973680 +6 0.0898900 0.2961330 S 1 - 1 0.7977000 1.0000000 +1 0.7977000 1.0000000 S 1 - 1 0.2581000 1.0000000 +1 0.2581000 1.0000000 S 1 - 1 0.0898900 1.0000000 +1 0.0898900 1.0000000 S 1 - 1 0.0236300 1.0000000 +1 0.0236300 1.0000000 S 1 - 1 0.0062100 1.0000000 +1 0.00621 1.000000 P 1 - 1 2.2920000 1.0000000 +1 2.2920000 1.0000000 P 1 - 1 0.8380000 1.0000000 +1 0.8380000 1.0000000 P 1 - 1 0.2920000 1.0000000 +1 0.2920000 1.0000000 P 1 - 1 0.0848000 1.0000000 +1 0.0848000 1.0000000 P 1 - 1 0.0246000 1.0000000 +1 0.0246 1.000000 D 1 - 1 2.0620000 1.0000000 +1 2.0620000 1.0000000 D 1 - 1 0.6620000 1.0000000 +1 0.6620000 1.0000000 D 1 - 1 0.1900000 1.0000000 +1 0.1900000 1.0000000 D 1 - 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: d-aug-cc-pVTZ +! Description: VTZ2PD Valence Triple Zeta + Polarization + Diffuse +! Role: orbital +! Version: 0 (Data from the original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN -S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 +S 5 +1 33.8700000 0.0060680 +2 5.0950000 0.0453080 +3 1.1590000 0.2028220 +4 0.3258000 0.5039030 +5 0.1027000 0.3834210 S 1 - 1 0.3258000 1.0000000 +1 0.3258000 1.0000000 S 1 - 1 0.1027000 1.0000000 +1 0.1027000 1.0000000 S 1 - 1 0.0252600 1.0000000 +1 0.0252600 1.0000000 S 1 - 1 0.0062100 1.0000000 +1 0.00621 1.000000 P 1 - 1 1.4070000 1.0000000 +1 1.4070000 1.0000000 P 1 - 1 0.3880000 1.0000000 +1 0.3880000 1.0000000 P 1 - 1 0.1020000 1.0000000 +1 0.1020000 1.0000000 P 1 - 1 0.0268000 1.0000000 +1 0.0268 1.000000 D 1 - 1 1.0570000 1.0000000 +1 1.0570000 1.0000000 D 1 - 1 0.2470000 1.0000000 +1 0.2470000 1.0000000 D 1 - 1 0.0577000 1.0000000 +1 0.0577 1.000000 HELIUM -S 4 - 1 234.0000000 0.0025870 - 2 35.1600000 0.0195330 - 3 7.9890000 0.0909980 - 4 2.2120000 0.2720500 +S 6 +1 234.0000000 0.0025870 +2 35.1600000 0.0195330 +3 7.9890000 0.0909980 +4 2.2120000 0.2720500 +5 0.6669000 0.4780650 +6 0.2089000 0.3077370 S 1 - 1 0.6669000 1.0000000 +1 0.6669000 1.0000000 S 1 - 1 0.2089000 1.0000000 +1 0.2089000 1.0000000 S 1 - 1 0.0513800 1.0000000 +1 0.0513800 1.0000000 S 1 - 1 0.0126000 1.0000000 +1 0.0126 1.000000 P 1 - 1 3.0440000 1.0000000 +1 3.0440000 1.0000000 P 1 - 1 0.7580000 1.0000000 +1 0.7580000 1.0000000 P 1 - 1 0.1993000 1.0000000 +1 0.1993000 1.0000000 P 1 - 1 0.0524000 1.0000000 +1 0.0524 1.000000 D 1 - 1 1.9650000 1.0000000 +1 1.9650000 1.0000000 D 1 - 1 0.4592000 1.0000000 +1 0.4592000 1.0000000 D 1 - 1 0.1070000 1.0000000 +1 0.1070 1.000000 BORON -S 8 - 1 5473.0000000 0.0005550 - 2 820.9000000 0.0042910 - 3 186.8000000 0.0219490 - 4 52.8300000 0.0844410 - 5 17.0800000 0.2385570 - 6 5.9990000 0.4350720 - 7 2.2080000 0.3419550 - 8 0.2415000 -0.0095450 -S 8 - 1 5473.0000000 -0.0001120 - 2 820.9000000 -0.0008680 - 3 186.8000000 -0.0044840 - 4 52.8300000 -0.0176830 - 5 17.0800000 -0.0536390 - 6 5.9990000 -0.1190050 - 7 2.2080000 -0.1658240 - 8 0.2415000 0.5959810 +S 10 +1 5473.0000000 0.0005550 +2 820.9000000 0.0042910 +3 186.8000000 0.0219490 +4 52.8300000 0.0844410 +5 17.0800000 0.2385570 +6 5.9990000 0.4350720 +7 2.2080000 0.3419550 +8 0.5879000 0.0368560 +9 0.2415000 -0.0095450 +10 0.0861000 0.0023680 +S 10 +1 5473.0000000 -0.0001120 +2 820.9000000 -0.0008680 +3 186.8000000 -0.0044840 +4 52.8300000 -0.0176830 +5 17.0800000 -0.0536390 +6 5.9990000 -0.1190050 +7 2.2080000 -0.1658240 +8 0.5879000 0.1201070 +9 0.2415000 0.5959810 +10 0.0861000 0.4110210 S 1 - 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3 280.8000000 0.0210870 - 4 79.2700000 0.0818530 - 5 25.5900000 0.2348170 - 6 8.9970000 0.4344010 - 7 3.3190000 0.3461290 - 8 0.3643000 -0.0089830 -S 8 - 1 8236.0000000 -0.0001130 - 2 1235.0000000 -0.0008780 - 3 280.8000000 -0.0045400 - 4 79.2700000 -0.0181330 - 5 25.5900000 -0.0557600 - 6 8.9970000 -0.1268950 - 7 3.3190000 -0.1703520 - 8 0.3643000 0.5986840 +S 10 +1 8236.0000000 0.0005310 +2 1235.0000000 0.0041080 +3 280.8000000 0.0210870 +4 79.2700000 0.0818530 +5 25.5900000 0.2348170 +6 8.9970000 0.4344010 +7 3.3190000 0.3461290 +8 0.9059000 0.0393780 +9 0.3643000 -0.0089830 +10 0.1285000 0.0023850 +S 10 +1 8236.0000000 -0.0001130 +2 1235.0000000 -0.0008780 +3 280.8000000 -0.0045400 +4 79.2700000 -0.0181330 +5 25.5900000 -0.0557600 +6 8.9970000 -0.1268950 +7 3.3190000 -0.1703520 +8 0.9059000 0.1403820 +9 0.3643000 0.5986840 +10 0.1285000 0.3953890 S 1 - 1 0.9059000 1.0000000 +1 0.9059000 1.0000000 S 1 - 1 0.1285000 1.0000000 +1 0.1285000 1.0000000 S 1 - 1 0.0440200 1.0000000 +1 0.0440200 1.0000000 S 1 - 1 0.0151000 1.0000000 -P 3 - 1 18.7100000 0.0140310 - 2 4.1330000 0.0868660 - 3 1.2000000 0.2902160 +1 0.0151 1.000000 +P 5 +1 18.7100000 0.0140310 +2 4.1330000 0.0868660 +3 1.2000000 0.2902160 +4 0.3827000 0.5010080 +5 0.1209000 0.3434060 P 1 - 1 0.3827000 1.0000000 +1 0.3827000 1.0000000 P 1 - 1 0.1209000 1.0000000 +1 0.1209000 1.0000000 P 1 - 1 0.0356900 1.0000000 +1 0.0356900 1.0000000 P 1 - 1 0.0105000 1.0000000 +1 0.0105 1.000000 D 1 - 1 1.0970000 1.0000000 +1 1.0970000 1.0000000 D 1 - 1 0.3180000 1.0000000 +1 0.3180000 1.0000000 D 1 - 1 0.1000000 1.0000000 +1 0.1000000 1.0000000 D 1 - 1 0.0314000 1.0000000 +1 0.0314 1.000000 F 1 - 1 0.7610000 1.0000000 +1 0.7610000 1.0000000 F 1 - 1 0.2680000 1.0000000 +1 0.2680000 1.0000000 F 1 - 1 0.0944000 1.0000000 +1 0.0944 1.000000 NITROGEN -S 8 - 1 11420.0000000 0.0005230 - 2 1712.0000000 0.0040450 - 3 389.3000000 0.0207750 - 4 110.0000000 0.0807270 - 5 35.5700000 0.2330740 - 6 12.5400000 0.4335010 - 7 4.6440000 0.3474720 - 8 0.5118000 -0.0085080 -S 8 - 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1 1.7520000 1.0000000 +1 1.7520000 1.0000000 S 1 - 1 0.2384000 1.0000000 +1 0.2384000 1.0000000 S 1 - 1 0.0737600 1.0000000 +1 0.0737600 1.0000000 S 1 - 1 0.0228000 1.0000000 -P 3 - 1 34.4600000 0.0159280 - 2 7.7490000 0.0997400 - 3 2.2800000 0.3104920 +1 0.0228 1.000000 +P 5 +1 34.4600000 0.0159280 +2 7.7490000 0.0997400 +3 2.2800000 0.3104920 +4 0.7156000 0.4910260 +5 0.2140000 0.3363370 P 1 - 1 0.7156000 1.0000000 +1 0.7156000 1.0000000 P 1 - 1 0.2140000 1.0000000 +1 0.2140000 1.0000000 P 1 - 1 0.0597400 1.0000000 +1 0.0597400 1.0000000 P 1 - 1 0.0167000 1.0000000 +1 0.0167 1.000000 D 1 - 1 2.3140000 1.0000000 +1 2.3140000 1.0000000 D 1 - 1 0.6450000 1.0000000 +1 0.6450000 1.0000000 D 1 - 1 0.2140000 1.0000000 +1 0.2140000 1.0000000 D 1 - 1 0.0710000 1.0000000 +1 0.0710 1.000000 F 1 - 1 1.4280000 1.0000000 +1 1.4280000 1.0000000 F 1 - 1 0.5000000 1.0000000 +1 0.5000000 1.0000000 F 1 - 1 0.1750000 1.0000000 +1 0.1750 1.000000 FLUORINE -S 8 - 1 19500.0000000 0.0005070 - 2 2923.0000000 0.0039230 - 3 664.5000000 0.0202000 - 4 187.5000000 0.0790100 - 5 60.6200000 0.2304390 - 6 21.4200000 0.4328720 - 7 7.9500000 0.3499640 - 8 0.8815000 -0.0078920 -S 8 - 1 19500.0000000 -0.0001170 - 2 2923.0000000 -0.0009120 - 3 664.5000000 -0.0047170 - 4 187.5000000 -0.0190860 - 5 60.6200000 -0.0596550 - 6 21.4200000 -0.1400100 - 7 7.9500000 -0.1767820 - 8 0.8815000 0.6050430 +S 10 +1 19500.0000000 0.0005070 +2 2923.0000000 0.0039230 +3 664.5000000 0.0202000 +4 187.5000000 0.0790100 +5 60.6200000 0.2304390 +6 21.4200000 0.4328720 +7 7.9500000 0.3499640 +8 2.2570000 0.0432330 +9 0.8815000 -0.0078920 +10 0.3041000 0.0023840 +S 10 +1 19500.0000000 -0.0001170 +2 2923.0000000 -0.0009120 +3 664.5000000 -0.0047170 +4 187.5000000 -0.0190860 +5 60.6200000 -0.0596550 +6 21.4200000 -0.1400100 +7 7.9500000 -0.1767820 +8 2.2570000 0.1716250 +9 0.8815000 0.6050430 +10 0.3041000 0.3695120 S 1 - 1 2.2570000 1.0000000 +1 2.2570000 1.0000000 S 1 - 1 0.3041000 1.0000000 +1 0.3041000 1.0000000 S 1 - 1 0.0915800 1.0000000 +1 0.0915800 1.0000000 S 1 - 1 0.0276000 1.0000000 -P 3 - 1 43.8800000 0.0166650 - 2 9.9260000 0.1044720 - 3 2.9300000 0.3172600 +1 0.0276 1.000000 +P 5 +1 43.8800000 0.0166650 +2 9.9260000 0.1044720 +3 2.9300000 0.3172600 +4 0.9132000 0.4873430 +5 0.2672000 0.3346040 P 1 - 1 0.9132000 1.0000000 +1 0.9132000 1.0000000 P 1 - 1 0.2672000 1.0000000 +1 0.2672000 1.0000000 P 1 - 1 0.0736100 1.0000000 +1 0.0736100 1.0000000 P 1 - 1 0.0203000 1.0000000 +1 0.0203 1.000000 D 1 - 1 3.1070000 1.0000000 +1 3.1070000 1.0000000 D 1 - 1 0.8550000 1.0000000 +1 0.8550000 1.0000000 D 1 - 1 0.2920000 1.0000000 +1 0.2920000 1.0000000 D 1 - 1 0.0997000 1.0000000 +1 0.0997 1.000000 F 1 - 1 1.9170000 1.0000000 +1 1.9170000 1.0000000 F 1 - 1 0.7240000 1.0000000 +1 0.7240000 1.0000000 F 1 - 1 0.2730000 1.0000000 +1 0.2730 1.000000 NEON -S 8 - 1 24350.0000000 0.0005020 - 2 3650.0000000 0.0038810 - 3 829.6000000 0.0199970 - 4 234.0000000 0.0784180 - 5 75.6100000 0.2296760 - 6 26.7300000 0.4327220 - 7 9.9270000 0.3506420 - 8 1.1020000 -0.0076450 -S 8 - 1 24350.0000000 -0.0001180 - 2 3650.0000000 -0.0009150 - 3 829.6000000 -0.0047370 - 4 234.0000000 -0.0192330 - 5 75.6100000 -0.0603690 - 6 26.7300000 -0.1425080 - 7 9.9270000 -0.1777100 - 8 1.1020000 0.6058360 +S 10 +1 24350.0000000 0.0005020 +2 3650.0000000 0.0038810 +3 829.6000000 0.0199970 +4 234.0000000 0.0784180 +5 75.6100000 0.2296760 +6 26.7300000 0.4327220 +7 9.9270000 0.3506420 +8 2.8360000 0.0439110 +9 1.1020000 -0.0076450 +10 0.3782000 0.0023750 +S 10 +1 24350.0000000 -0.0001180 +2 3650.0000000 -0.0009150 +3 829.6000000 -0.0047370 +4 234.0000000 -0.0192330 +5 75.6100000 -0.0603690 +6 26.7300000 -0.1425080 +7 9.9270000 -0.1777100 +8 2.8360000 0.1773520 +9 1.1020000 0.6058360 +10 0.3782000 0.3651090 S 1 - 1 2.8360000 1.0000000 +1 2.8360000 1.0000000 S 1 - 1 0.3782000 1.0000000 +1 0.3782000 1.0000000 S 1 - 1 0.1133000 1.0000000 +1 0.1133000 1.0000000 S 1 - 1 0.0339000 1.0000000 -P 3 - 1 54.7000000 0.0171510 - 2 12.4300000 0.1076560 - 3 3.6790000 0.3216810 +1 0.0339 1.000000 +P 5 +1 54.7000000 0.0171510 +2 12.4300000 0.1076560 +3 3.6790000 0.3216810 +4 1.1430000 0.4852320 +5 0.3300000 0.3325840 P 1 - 1 1.1430000 1.0000000 +1 1.1430000 1.0000000 P 1 - 1 0.3300000 1.0000000 +1 0.3300000 1.0000000 P 1 - 1 0.0917500 1.0000000 +1 0.0917500 1.0000000 P 1 - 1 0.0255000 1.0000000 +1 0.0255 1.000000 D 1 - 1 4.0140000 1.0000000 +1 4.0140000 1.0000000 D 1 - 1 1.0960000 1.0000000 +1 1.0960000 1.0000000 D 1 - 1 0.3860000 1.0000000 +1 0.3860000 1.0000000 D 1 - 1 0.1360000 1.0000000 +1 0.1360 1.000000 F 1 - 1 2.5440000 1.0000000 +1 2.5440000 1.0000000 F 1 - 1 1.0840000 1.0000000 +1 1.0840000 1.0000000 F 1 - 1 0.4620000 1.0000000 - - +1 0.4620 1.000000 +$END \ No newline at end of file diff --git a/data/basis/def2-qzvp b/data/basis/def2-qzvp index 21a4dff9..9a61db1d 100644 --- a/data/basis/def2-qzvp +++ b/data/basis/def2-qzvp @@ -1,4412 +1,6646 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: def2-QZVP +! Description: def2-QZVP +! Role: orbital +! Version: 1 (Data from Turbomole 7.3) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN S 4 - 1 190.6916900 0.70815167E-03 - 2 28.6055320 0.54678827E-02 - 3 6.5095943 0.27966605E-01 - 4 1.8412455 0.10764538 +1 190.6916900 0.70815167E-03 +2 28.6055320 0.54678827E-02 +3 6.5095943 0.27966605E-01 +4 1.8412455 0.10764538 S 1 - 1 0.59853725 1.0000000 +1 0.59853725 1.0000000 S 1 - 1 0.21397624 1.0000000 +1 0.21397624 1.0000000 S 1 - 1 0.80316286E-01 1.0000000 +1 0.80316286E-01 1.0000000 P 1 - 1 2.29200000 1.0000000 +1 2.29200000 1.0000000 P 1 - 1 0.83800000 1.0000000 +1 0.83800000 1.0000000 P 1 - 1 0.29200000 1.0000000 +1 0.29200000 1.0000000 D 1 - 1 2.06200000 1.0000000 +1 2.06200000 1.0000000 D 1 - 1 0.66200000 1.0000000 +1 0.66200000 1.0000000 F 1 - 1 1.39700000 1.0000000 +1 1.39700000 1.0000000 HELIUM S 5 - 1 1144.6470809 0.35861578618E-03 - 2 171.64596667 0.27725434466E-02 - 3 39.066056254 0.14241892216E-01 - 4 11.051401989 0.55457352277E-01 - 5 3.5725574473 0.16170511810 +1 1144.6470809 0.35861578618E-03 +2 171.64596667 0.27725434466E-02 +3 39.066056254 0.14241892216E-01 +4 11.051401989 0.55457352277E-01 +5 3.5725574473 0.16170511810 S 1 - 1 1.2429415962 1.0000000 +1 1.2429415962 .33177883833 S 1 - 1 0.44807668730 1.0000000 +1 0.44807668730 .42014033068 S 1 - 1 0.16411579128 1.0000000 +1 0.16411579128 .18652273014 P 1 - 1 5.99400000 1.0000000 +1 5.99400000 1.0000000 P 1 - 1 1.74500000 1.0000000 +1 1.74500000 1.0000000 P 1 - 1 0.56000000 1.0000000 +1 0.56000000 1.0000000 D 1 - 1 4.29900000 1.0000000 +1 4.29900000 1.0000000 D 1 - 1 1.22300000 1.0000000 +1 1.22300000 1.0000000 F 1 - 1 2.68000000 1.0000000 +1 2.68000000 1.0000000 LITHIUM S 9 - 1 14853.9770850 0.42711388815E-04 - 2 2225.2236477 0.33235310800E-03 - 3 504.88739008 0.17518436649E-02 - 4 142.45847548 0.73477995850E-02 - 5 46.315599580 0.25899837683E-01 - 6 16.655335474 0.76670682431E-01 - 7 6.4331186199 0.18276075765 - 8 2.6027043858 0.32655434038 - 9 1.0897245405 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0.55732343767E-01 1.0000000 P 1 - 1 3.3270000 1.0000000 +1 0.20489959241E-01 1.0000000 D 1 - 1 0.2300000 1.0000000 +1 0.2300000 1.0000000 D 1 - 1 0.0757000 1.0000000 +1 0.0757000 1.0000000 F 1 - 1 0.1350000 1.0000000 +1 0.1350000 1.0000000 BERYLLIUM S 8 - 1 29646.7044070 0.37943320869E-04 - 2 4428.7614354 0.29605352634E-03 - 3 1005.4701332 0.15572477356E-02 - 4 284.15339578 0.65323195769E-02 - 5 92.504356461 0.23116861005E-01 - 6 33.311016058 0.69458515249E-01 - 7 12.911553314 0.17014371331 - 8 5.2665497361 0.31682711374 +1 29646.7044070 0.37943320869E-04 +2 4428.7614354 0.29605352634E-03 +3 1005.4701332 0.15572477356E-02 +4 284.15339578 0.65323195769E-02 +5 92.504356461 0.23116861005E-01 +6 33.311016058 0.69458515249E-01 +7 12.911553314 0.17014371331 +8 5.2665497361 0.31682711374 S 2 - 1 22.995386380 0.81791122747E-01 - 2 6.6236354176 0.80000038023 +1 22.995386380 0.81791122747E-01 +2 6.6236354176 0.80000038023 S 1 - 1 2.2289595003 1.0000000 +1 2.2289595003 1.0000000 S 1 - 1 0.95302433451 1.0000000 +1 0.95302433451 1.0000000 S 1 - 1 0.24651602436 1.0000000 +1 0.24651602436 1.0000000 S 1 - 1 0.10153895315 1.0000000 +1 0.10153895315 1.0000000 S 1 - 1 0.41551374604E-01 1.0000000 +1 0.41551374604E-01 1.0000000 P 4 - 1 14.099789445 0.38508871145E-02 - 2 3.1803188482 0.24152380771E-01 - 3 0.90489220496 0.97926925156E-01 - 4 0.30411585508 0.29470380030 +1 14.099789445 0.38508871145E-02 +2 3.1803188482 0.24152380771E-01 +3 0.90489220496 0.97926925156E-01 +4 0.30411585508 0.29470380030 P 1 - 1 0.11302606657 1.0000000 +1 6.4000000 1.0000000 P 1 - 1 0.42831733691E-01 1.0000000 +1 0.11302606657 1.0000000 P 1 - 1 6.4000000 1.0000000 +1 0.42831733691E-01 1.0000000 D 1 - 1 0.3600000 1.0000000 +1 0.3600000 1.0000000 D 1 - 1 0.0900000 1.0000000 +1 0.0900000 1.0000000 F 1 - 1 0.2900000 1.0000000 +1 0.2900000 1.0000000 BORON S 8 - 1 46447.6670560 0.38388681014E-04 - 2 6957.6889042 0.29836770197E-03 - 3 1583.4428403 0.15645478806E-02 - 4 448.46601009 0.65476770742E-02 - 5 146.28639262 0.23139008388E-01 - 6 52.784386084 0.69615799357E-01 - 7 20.519396170 0.17119636876 - 8 8.4185659258 0.31913191837 +1 46447.6670560 0.38388681014E-04 +2 6957.6889042 0.29836770197E-03 +3 1583.4428403 0.15645478806E-02 +4 448.46601009 0.65476770742E-02 +5 146.28639262 0.23139008388E-01 +6 52.784386084 0.69615799357E-01 +7 20.519396170 0.17119636876 +8 8.4185659258 0.31913191837 S 2 - 1 36.510018312 0.78990617244E-01 - 2 10.541854005 0.78926384265 +1 36.510018312 0.78990617244E-01 +2 10.541854005 0.78926384265 S 1 - 1 3.6004091387 1.0000000 +1 3.6004091387 1.0000000 S 1 - 1 1.5617023749 1.0000000 +1 1.5617023749 1.0000000 S 1 - 1 0.44997370775 1.0000000 +1 0.44997370775 1.0000000 S 1 - 1 0.18075230237 1.0000000 +1 0.18075230237 1.0000000 S 1 - 1 0.71596696319E-01 1.0000000 +1 0.71596696319E-01 1.0000000 P 5 - 1 72.240462760 0.86539170411E-03 - 2 16.807707208 0.68762067365E-02 - 3 5.2259410747 0.30976687148E-01 - 4 1.8508350671 0.10432357913 - 5 0.72206782663 0.26164137577 +1 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0.30107917575E-03 +3 2284.9316911 0.15787918095E-02 +4 647.14122130 0.66087087195E-02 +5 211.09472335 0.23367123250E-01 +6 76.177643862 0.70420716898E-01 +7 29.633839163 0.17360344953 +8 12.187785081 0.32292305648 S 2 - 1 53.026006299 0.74897404492E-01 - 2 15.258502776 0.76136220983 +1 53.026006299 0.74897404492E-01 +2 15.258502776 0.76136220983 S 1 - 1 5.2403957464 1.0000000 +1 5.2403957464 1.0000000 S 1 - 1 2.2905022379 1.0000000 +1 2.2905022379 1.0000000 S 1 - 1 0.69673283006 1.0000000 +1 0.69673283006 1.0000000 S 1 - 1 0.27599337363 1.0000000 +1 0.27599337363 1.0000000 S 1 - 1 0.10739884389 1.0000000 +1 0.10739884389 1.0000000 P 5 - 1 105.12555082 0.84647553844E-03 - 2 24.884461066 0.66274038534E-02 - 3 7.8637230826 0.30120390419E-01 - 4 2.8407001835 0.99951435476E-01 - 5 1.1227137335 0.23826299282 +1 105.12555082 0.84647553844E-03 +2 24.884461066 0.66274038534E-02 +3 7.8637230826 0.30120390419E-01 +4 2.8407001835 0.99951435476E-01 +5 1.1227137335 0.23826299282 P 1 - 1 0.46050725555 1.0000000 +1 0.46050725555 1.0000000 P 1 - 1 0.18937530913 1.0000000 +1 0.18937530913 1.0000000 P 1 - 1 0.75983791611E-01 1.0000000 +1 0.75983791611E-01 1.0000000 D 1 - 1 1.84800000 1.0000000 +1 1.84800000 1.0000000 D 1 - 1 0.64900000 1.0000000 +1 0.64900000 1.0000000 D 1 - 1 0.22800000 1.0000000 +1 0.22800000 1.0000000 F 1 - 1 1.41900000 1.0000000 +1 1.41900000 1.0000000 F 1 - 1 0.48500000 1.0000000 +1 0.48500000 1.0000000 G 1 - 1 1.01100000 1.0000000 +1 1.01100000 1.0000000 NITROGEN S 8 - 1 90726.8892100 0.39257887368E-04 - 2 13590.5288010 0.30513316455E-03 - 3 3092.9883781 0.16000560446E-02 - 4 875.99876362 0.66982937306E-02 - 5 285.74469982 0.23690078765E-01 - 6 103.11913417 0.71455405268E-01 - 7 40.128556777 0.17632774876 - 8 16.528095704 0.32677592815 +1 90726.8892100 0.39257887368E-04 +2 13590.5288010 0.30513316455E-03 +3 3092.9883781 0.16000560446E-02 +4 875.99876362 0.66982937306E-02 +5 285.74469982 0.23690078765E-01 +6 103.11913417 0.71455405268E-01 +7 40.128556777 0.17632774876 +8 16.528095704 0.32677592815 S 2 - 1 69.390960983 0.80052094386E-01 - 2 20.428200596 0.78268063538 +1 69.390960983 0.80052094386E-01 +2 20.428200596 0.78268063538 S 1 - 1 7.1292587972 1.0000000 +1 7.1292587972 1.0000000 S 1 - 1 3.1324304893 1.0000000 +1 3.1324304893 1.0000000 S 1 - 1 0.98755778723 1.0000000 +1 0.98755778723 1.0000000 S 1 - 1 0.38765721307 1.0000000 +1 0.38765721307 1.0000000 S 1 - 1 0.14909883075 1.0000000 +1 0.14909883075 1.0000000 P 5 - 1 150.05742670 -0.86216165986E-03 - 2 35.491599483 -0.68571273236E-02 - 3 11.247864223 -0.31795688855E-01 - 4 4.0900305195 -0.10537396822 - 5 1.6220573146 -0.24519708041 +1 150.05742670 -0.86216165986E-03 +2 35.491599483 -0.68571273236E-02 +3 11.247864223 -0.31795688855E-01 +4 4.0900305195 -0.10537396822 +5 1.6220573146 -0.24519708041 P 1 - 1 0.66442261530 1.0000000 +1 0.66442261530 1.0000000 P 1 - 1 0.27099770070 1.0000000 +1 0.27099770070 1.0000000 P 1 - 1 0.10688749984 1.0000000 +1 0.10688749984 1.0000000 D 1 - 1 2.83700000 1.0000000 +1 2.83700000 1.0000000 D 1 - 1 0.96800000 1.0000000 +1 0.96800000 1.0000000 D 1 - 1 0.33500000 1.0000000 +1 0.33500000 1.0000000 F 1 - 1 2.02700000 1.0000000 +1 2.02700000 1.0000000 F 1 - 1 0.68500000 1.0000000 +1 0.68500000 1.0000000 G 1 - 1 1.42700000 1.0000000 +1 1.42700000 1.0000000 OXYGEN S 8 - 1 116506.4690800 0.40383857939E-04 - 2 17504.3497240 0.31255139004E-03 - 3 3993.4513230 0.16341473495E-02 - 4 1133.0063186 0.68283224757E-02 - 5 369.99569594 0.24124410221E-01 - 6 133.62074349 0.72730206154E-01 - 7 52.035643649 0.17934429892 - 8 21.461939313 0.33059588895 +1 116506.4690800 0.40383857939E-04 +2 17504.3497240 0.31255139004E-03 +3 3993.4513230 0.16341473495E-02 +4 1133.0063186 0.68283224757E-02 +5 369.99569594 0.24124410221E-01 +6 133.62074349 0.72730206154E-01 +7 52.035643649 0.17934429892 +8 21.461939313 0.33059588895 S 2 - 1 89.835051252 0.96468652996E-01 - 2 26.428010844 0.94117481120 +1 89.835051252 0.96468652996E-01 +2 26.428010844 0.94117481120 S 1 - 1 9.2822824649 1.0000000 +1 9.2822824649 1.0000000 S 1 - 1 4.0947728533 1.0000000 +1 4.0947728533 1.0000000 S 1 - 1 1.3255349078 1.0000000 +1 1.3255349078 1.0000000 S 1 - 1 0.51877230787 1.0000000 +1 0.51877230787 1.0000000 S 1 - 1 0.19772676454 1.0000000 +1 0.19772676454 1.0000000 P 5 - 1 191.15255810 0.25115697705E-02 - 2 45.233356739 0.20039240864E-01 - 3 14.353465922 0.93609064762E-01 - 4 5.2422371832 0.30618127124 - 5 2.0792418599 0.67810501439 +1 191.15255810 0.25115697705E-02 +2 45.233356739 0.20039240864E-01 +3 14.353465922 0.93609064762E-01 +4 5.2422371832 0.30618127124 +5 2.0792418599 0.67810501439 P 1 - 1 0.84282371424 1.0000000 +1 0.84282371424 1.0000000 P 1 - 1 0.33617694891 1.0000000 +1 0.33617694891 1.0000000 P 1 - 1 0.12863997974 1.0000000 +1 0.12863997974 1.0000000 D 1 - 1 3.77500000 1.0000000 +1 3.77500000 1.0000000 D 1 - 1 1.30000000 1.0000000 +1 1.30000000 1.0000000 D 1 - 1 0.44400000 1.0000000 +1 0.44400000 1.0000000 F 1 - 1 2.66600000 1.0000000 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0.64893519582 1.0000000 +1 0.64893519582 1.0000000 S 1 - 1 0.24778104545 1.0000000 +1 0.24778104545 1.0000000 P 5 - 1 240.96654114 0.30389933451E-02 - 2 57.020699781 0.24357738582E-01 - 3 18.126952120 0.11442925768 - 4 6.6457404621 0.37064659853 - 5 2.6375722892 0.79791551766 +1 240.96654114 0.30389933451E-02 +2 57.020699781 0.24357738582E-01 +3 18.126952120 0.11442925768 +4 6.6457404621 0.37064659853 +5 2.6375722892 0.79791551766 P 1 - 1 1.0638217200 1.0000000 +1 1.0638217200 1.0000000 P 1 - 1 0.41932562750 1.0000000 +1 0.41932562750 1.0000000 P 1 - 1 0.15747588299 1.0000000 +1 0.15747588299 1.0000000 D 1 - 1 5.01400000 1.0000000 +1 5.01400000 1.0000000 D 1 - 1 1.72500000 1.0000000 +1 1.72500000 1.0000000 D 1 - 1 0.58600000 1.0000000 +1 0.58600000 1.0000000 F 1 - 1 3.56200000 1.0000000 +1 3.56200000 1.0000000 F 1 - 1 1.14800000 1.0000000 +1 1.14800000 1.0000000 G 1 - 1 2.37600000 1.0000000 +1 2.37600000 1.0000000 NEON S 8 - 1 160676.2795500 0.47387482743E-04 - 2 23953.1950390 0.37070120897E-03 - 3 5437.5063711 0.19450784713E-02 - 4 1544.2741024 0.80573291994E-02 - 5 507.88814269 0.27992880781E-01 - 6 184.94847750 0.82735120175E-01 - 7 72.522952039 0.19854169012 - 8 30.088713575 0.34860632233 +1 160676.2795500 0.47387482743E-04 +2 23953.1950390 0.37070120897E-03 +3 5437.5063711 0.19450784713E-02 +4 1544.2741024 0.80573291994E-02 +5 507.88814269 0.27992880781E-01 +6 184.94847750 0.82735120175E-01 +7 72.522952039 0.19854169012 +8 30.088713575 0.34860632233 S 2 - 1 120.68434940 0.10400597014 - 2 36.074294857 0.91999988986 +1 120.68434940 0.10400597014 +2 36.074294857 0.91999988986 S 1 - 1 13.052091210 1.0000000 +1 13.052091210 1.0000000 S 1 - 1 5.7974783353 1.0000000 +1 5.7974783353 1.0000000 S 1 - 1 2.0478626895 1.0000000 +1 2.0478626895 1.0000000 S 1 - 1 0.80214571994 1.0000000 +1 0.80214571994 1.0000000 S 1 - 1 0.30548672205 1.0000000 +1 0.30548672205 1.0000000 P 6 - 1 498.43397466 0.43118261050E-03 - 2 118.14109217 0.36206397703E-02 - 3 38.032529735 0.18245344081E-01 - 4 14.183731950 0.65133035572E-01 - 5 5.7864190721 0.16708915089 - 6 2.4599622160 0.29268019613 +1 498.43397466 0.43118261050E-03 +2 118.14109217 0.36206397703E-02 +3 38.032529735 0.18245344081E-01 +4 14.183731950 0.65133035572E-01 +5 5.7864190721 0.16708915089 +6 2.4599622160 0.29268019613 P 1 - 1 1.0421999498 1.0000000 +1 1.0421999498 1.0000000 P 1 - 1 0.42987748916 1.0000000 +1 0.42987748916 1.0000000 P 1 - 1 0.16889708453 1.0000000 +1 0.16889708453 1.0000000 D 1 - 1 6.47100000 1.0000000 +1 6.47100000 1.0000000 D 1 - 1 2.21300000 1.0000000 +1 2.21300000 1.0000000 D 1 - 1 0.74700000 1.0000000 +1 0.74700000 1.0000000 F 1 - 1 4.65700000 1.0000000 +1 4.65700000 1.0000000 F 1 - 1 1.52400000 1.0000000 +1 1.52400000 1.0000000 G 1 - 1 2.98300000 1.0000000 +1 2.98300000 1.0000000 SODIUM S 10 - 1 379852.2008100 0.20671384468E-04 - 2 56886.0063780 0.16070466617E-03 - 3 12942.7018380 0.84462905848E-03 - 4 3664.3017904 0.35519026029E-02 - 5 1194.7417499 0.12754034468E-01 - 6 430.98192917 0.39895462742E-01 - 7 167.83169424 0.10720154498 - 8 69.306669040 0.23339516913 - 9 29.951170886 0.36333077287 - 10 13.380791097 0.30544770974 +1 379852.2008100 0.20671384468E-04 +2 56886.0063780 0.16070466617E-03 +3 12942.7018380 0.84462905848E-03 +4 3664.3017904 0.35519026029E-02 +5 1194.7417499 0.12754034468E-01 +6 430.98192917 0.39895462742E-01 +7 167.83169424 0.10720154498 +8 69.306669040 0.23339516913 +9 29.951170886 0.36333077287 +10 13.380791097 0.30544770974 S 3 - 1 121.74011283 0.36142427284E-01 - 2 37.044143387 0.28820961687 - 3 13.995422624 0.79337384869 +1 121.74011283 0.36142427284E-01 +2 37.044143387 0.28820961687 +3 13.995422624 0.79337384869 S 1 - 1 5.9827797428 1.0000000 +1 5.9827797428 1.0000000 S 1 - 1 2.4830455118 1.0000000 +1 2.4830455118 1.0000000 S 1 - 1 1.0452506187 1.0000000 +1 1.0452506187 1.0000000 S 1 - 1 0.43875640383 1.0000000 +1 0.43875640383 1.0000000 S 1 - 1 0.65595633185E-01 1.0000000 +1 0.65595633185E-01 1.0000000 S 1 - 1 0.30561925072E-01 1.0000000 +1 0.30561925072E-01 1.0000000 S 1 - 1 0.15509064018E-01 1.0000000 +1 0.15509064018E-01 1.0000000 P 8 - 1 690.77627017 0.37478518415E-03 - 2 163.82806121 0.31775441030E-02 - 3 52.876460769 0.16333581338E-01 - 4 19.812270493 0.59754902585E-01 - 5 8.1320378784 0.15879328812 - 6 3.4969068377 0.29049363260 - 7 1.5117244146 0.36368131139 - 8 0.64479294912 0.28195867334 +1 690.77627017 0.37478518415E-03 +2 163.82806121 0.31775441030E-02 +3 52.876460769 0.16333581338E-01 +4 19.812270493 0.59754902585E-01 +5 8.1320378784 0.15879328812 +6 3.4969068377 0.29049363260 +7 1.5117244146 0.36368131139 +8 0.64479294912 0.28195867334 P 1 - 1 0.26145823312 1.0000000 +1 0.26145823312 1.0000000 P 1 - 1 0.11704726116 1.0000000 +1 0.11704726116 1.0000000 P 1 - 1 0.40494747666E-01 1.0000000 +1 0.40494747666E-01 1.0000000 P 1 - 1 0.15666707355E-01 1.0000000 +1 0.15666707355E-01 1.0000000 D 1 - 1 2.9000000 1.0000000 +1 2.9000000 1.0000000 D 1 - 1 0.2300000 1.0000000 +1 0.2300000 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1 - 1 9.8056826922 1.0000000 +1 9.8056826922 1.0000000 S 1 - 1 3.5402989348 1.0000000 +1 3.5402989348 1.0000000 S 1 - 1 1.5450850046 1.0000000 +1 1.5450850046 1.0000000 S 1 - 1 0.66540195432 1.0000000 +1 0.66540195432 1.0000000 S 1 - 1 0.14355439071 1.0000000 +1 0.14355439071 1.0000000 S 1 - 1 0.66624673468E-01 1.0000000 +1 0.66624673468E-01 1.0000000 S 1 - 1 0.29772648266E-01 1.0000000 +1 0.29772648266E-01 1.0000000 P 8 - 1 893.20460829 0.34958267428E-03 - 2 211.78258286 0.29811890111E-02 - 3 68.443200537 0.15517845758E-01 - 4 25.727265349 0.57578659557E-01 - 5 10.606634281 0.15610307853 - 6 4.5934126484 0.29230912580 - 7 2.0100469807 0.37219024072 - 8 0.87384841536 0.27578088891 +1 893.20460829 0.34958267428E-03 +2 211.78258286 0.29811890111E-02 +3 68.443200537 0.15517845758E-01 +4 25.727265349 0.57578659557E-01 +5 10.606634281 0.15610307853 +6 4.5934126484 0.29230912580 +7 2.0100469807 0.37219024072 +8 0.87384841536 0.27578088891 P 1 - 1 0.35615076666 1.0000000 +1 0.35615076666 1.0000000 P 1 - 1 0.18995954356 1.0000000 +1 0.18995954356 1.0000000 P 1 - 1 0.74580135669E-01 1.0000000 +1 0.74580135669E-01 1.0000000 P 1 - 1 0.29221641309E-01 1.0000000 +1 0.29221641309E-01 1.0000000 D 1 - 1 3.8100000 1.0000000 +1 3.8100000 1.0000000 D 1 - 1 0.6500000 1.0000000 +1 0.6500000 1.0000000 D 1 - 1 0.2000000 1.0000000 +1 0.2000000 1.0000000 D 1 - 1 0.0520000 1.0000000 +1 0.0520000 1.0000000 F 1 - 1 0.1600000 1.0000000 +1 0.1600000 1.0000000 ALUMINUM S 10 - 1 754550.7826500 0.13421335886E-04 - 2 112999.3892200 0.10433210786E-03 - 3 25715.8317590 0.54841772080E-03 - 4 7283.6030283 0.23089081391E-02 - 5 2376.0008796 0.83309974593E-02 - 6 857.65468087 0.26417963653E-01 - 7 334.38922598 0.73443646426E-01 - 8 138.48504731 0.17184039139 - 9 60.150368808 0.31041980030 - 10 27.127610860 0.35669190596 +1 754550.7826500 0.13421335886E-04 +2 112999.3892200 0.10433210786E-03 +3 25715.8317590 0.54841772080E-03 +4 7283.6030283 0.23089081391E-02 +5 2376.0008796 0.83309974593E-02 +6 857.65468087 0.26417963653E-01 +7 334.38922598 0.73443646426E-01 +8 138.48504731 0.17184039139 +9 60.150368808 0.31041980030 +10 27.127610860 0.35669190596 S 3 - 1 225.36500065 0.21522039783E-01 - 2 69.341968124 0.18531780493 - 3 26.619335712 0.63533181245 +1 225.36500065 0.21522039783E-01 +2 69.341968124 0.18531780493 +3 26.619335712 0.63533181245 S 1 - 1 12.349420671 1.0000000 +1 12.349420671 1.0000000 S 1 - 1 4.5878785994 1.0000000 +1 4.5878785994 1.0000000 S 1 - 1 2.0571338103 1.0000000 +1 2.0571338103 1.0000000 S 1 - 1 0.90864549395 1.0000000 +1 0.90864549395 1.0000000 S 1 - 1 0.24226988038 1.0000000 +1 0.24226988038 1.0000000 S 1 - 1 0.11248136869 1.0000000 +1 0.11248136869 1.0000000 S 1 - 1 0.48156492817E-01 1.0000000 +1 0.48156492817E-01 1.0000000 P 8 - 1 1489.6119522 0.20177122443E-03 - 2 353.01399267 0.17508109203E-02 - 3 114.40764069 0.94424704664E-02 - 4 43.312186111 0.36868004006E-01 - 5 18.027322216 0.10892874007 - 6 7.9675432403 0.23265901004 - 7 3.6090399541 0.34643587076 - 8 1.6456081630 0.33440809866 +1 1489.6119522 0.20177122443E-03 +2 353.01399267 0.17508109203E-02 +3 114.40764069 0.94424704664E-02 +4 43.312186111 0.36868004006E-01 +5 18.027322216 0.10892874007 +6 7.9675432403 0.23265901004 +7 3.6090399541 0.34643587076 +8 1.6456081630 0.33440809866 P 2 - 1 34.731187489 0.17823073020E-01 - 2 1.2553083630 -0.59991263926 +1 34.731187489 0.17823073020E-01 +2 1.2553083630 -0.59991263926 P 1 - 1 0.73635534282 1.0000000 +1 0.73635534282 1.0000000 P 1 - 1 0.24686465559 1.0000000 +1 0.24686465559 1.0000000 P 1 - 1 0.94821971828E-01 1.0000000 +1 0.94821971828E-01 1.0000000 P 1 - 1 0.36214165654E-01 1.0000000 +1 0.36214165654E-01 1.0000000 D 1 - 1 1.9700000000 1.0000000 +1 1.9700000000 1.0000000 D 1 - 1 0.4370000000 1.0000000 +1 0.4370000000 1.0000000 D 1 - 1 0.1950000000 1.0000000 +1 0.1950000000 1.0000000 D 1 - 1 0.0800000000 1.0000000 +1 0.0800000000 1.0000000 F 1 - 1 0.1540000000 1.0000000 +1 0.4010000000 1.0000000 F 1 - 1 0.4010000000 1.0000000 +1 0.1540000000 1.0000000 G 1 - 1 0.3570000000 1.0000000 +1 0.3570000000 1.0000000 SILICON S 10 - 1 918070.6956500 0.12658787192E-04 - 2 137485.2538600 0.98408387461E-04 - 3 31287.7727140 0.51731398244E-03 - 4 8861.6105697 0.21785441933E-02 - 5 2890.6943156 0.78656853716E-02 - 6 1043.4063979 0.24987553674E-01 - 7 406.80160276 0.69761818844E-01 - 8 168.48360207 0.16473362733 - 9 73.185628823 0.30285602647 - 10 32.998485420 0.36007260439 +1 918070.6956500 0.12658787192E-04 +2 137485.2538600 0.98408387461E-04 +3 31287.7727140 0.51731398244E-03 +4 8861.6105697 0.21785441933E-02 +5 2890.6943156 0.78656853716E-02 +6 1043.4063979 0.24987553674E-01 +7 406.80160276 0.69761818844E-01 +8 168.48360207 0.16473362733 +9 73.185628823 0.30285602647 +10 32.998485420 0.36007260439 S 3 - 1 278.78751325 0.20185463814E-01 - 2 85.910228722 0.17720406747 - 3 32.992604031 0.63587860906 +1 278.78751325 0.20185463814E-01 +2 85.910228722 0.17720406747 +3 32.992604031 0.63587860906 S 1 - 1 15.033693254 1.0000000 +1 15.033693254 1.0000000 S 1 - 1 5.7257514773 1.0000000 +1 5.7257514773 1.0000000 S 1 - 1 2.6146521029 1.0000000 +1 2.6146521029 1.0000000 S 1 - 1 1.1757833152 1.0000000 +1 1.1757833152 1.0000000 S 1 - 1 0.35432330868 1.0000000 +1 0.35432330868 1.0000000 S 1 - 1 0.16248335806 1.0000000 +1 0.16248335806 1.0000000 S 1 - 1 0.68332457181E-01 1.0000000 +1 0.68332457181E-01 1.0000000 P 8 - 1 1775.8850516 0.20186971126E-03 - 2 420.83786849 0.17544314655E-02 - 3 136.42290243 0.95039532290E-02 - 4 51.700991737 0.37325741590E-01 - 5 21.559456002 0.11085396329 - 6 9.5559200095 0.23756407046 - 7 4.3529819473 0.35295783750 - 8 2.0096964381 0.32885931947 +1 1775.8850516 0.20186971126E-03 +2 420.83786849 0.17544314655E-02 +3 136.42290243 0.95039532290E-02 +4 51.700991737 0.37325741590E-01 +5 21.559456002 0.11085396329 +6 9.5559200095 0.23756407046 +7 4.3529819473 0.35295783750 +8 2.0096964381 0.32885931947 P 2 - 1 46.418153780 0.25858819154E-01 - 2 1.9076417796 -0.59874865899 +1 46.418153780 0.25858819154E-01 +2 1.9076417796 -0.59874865899 P 1 - 1 0.92337221587 1.0000000 +1 0.92337221587 1.0000000 P 1 - 1 0.34515720370 1.0000000 +1 0.34515720370 1.0000000 P 1 - 1 0.13656834761 1.0000000 +1 0.13656834761 1.0000000 P 1 - 1 0.52987060586E-01 1.0000000 +1 0.52987060586E-01 1.0000000 D 1 - 1 2.64500000 1.0000000 +1 2.64500000 1.0000000 D 1 - 1 0.608000000 1.0000000 +1 0.608000000 1.0000000 D 1 - 1 0.272000000 1.0000000 +1 0.272000000 1.0000000 D 1 - 1 0.113000000 1.0000000 +1 0.113000000 1.0000000 F 1 - 1 0.212000000 1.0000000 +1 0.541000000 1.0000000 F 1 - 1 0.541000000 1.0000000 +1 0.212000000 1.0000000 G 1 - 1 0.461000000 1.0000000 +1 0.461000000 1.0000000 PHOSPHORUS S 10 - 1 1090561.7138000 0.12142449664E-04 - 2 163316.3946100 0.94395292614E-04 - 3 37166.6074510 0.49622262177E-03 - 4 10526.8809450 0.20900040747E-02 - 5 3433.9976028 0.75489230025E-02 - 6 1239.5360480 0.24010423937E-01 - 7 483.27456199 0.67231473697E-01 - 8 200.16911586 0.15978669881 - 9 86.960394829 0.29735906782 - 10 39.211283369 0.36187171850 +1 1090561.7138000 0.12142449664E-04 +2 163316.3946100 0.94395292614E-04 +3 37166.6074510 0.49622262177E-03 +4 10526.8809450 0.20900040747E-02 +5 3433.9976028 0.75489230025E-02 +6 1239.5360480 0.24010423937E-01 +7 483.27456199 0.67231473697E-01 +8 200.16911586 0.15978669881 +9 86.960394829 0.29735906782 +10 39.211283369 0.36187171850 S 3 - 1 336.75883662 0.19154721050E-01 - 2 103.72179793 0.17134079100 - 3 39.771861240 0.63689655985 +1 336.75883662 0.19154721050E-01 +2 103.72179793 0.17134079100 +3 39.771861240 0.63689655985 S 1 - 1 17.888612952 1.0000000 +1 17.888612952 1.0000000 S 1 - 1 6.9644556879 1.0000000 +1 6.9644556879 1.0000000 S 1 - 1 3.2198092087 1.0000000 +1 3.2198092087 1.0000000 S 1 - 1 1.4669943979 1.0000000 +1 1.4669943979 1.0000000 S 1 - 1 0.47765437532 1.0000000 +1 0.47765437532 1.0000000 S 1 - 1 0.21637789241 1.0000000 +1 0.21637789241 1.0000000 S 1 - 1 0.90235894336E-01 1.0000000 +1 0.90235894336E-01 1.0000000 P 8 - 1 2019.6711374 0.21359172406E-03 - 2 478.60125090 0.18568771399E-02 - 3 155.14942504 0.10070690115E-01 - 4 58.816356575 0.39605153679E-01 - 5 24.544512785 0.11736067844 - 6 10.883571061 0.24950540642 - 7 4.9624791285 0.36421287984 - 8 2.3002912343 0.31764127123 +1 2019.6711374 0.21359172406E-03 +2 478.60125090 0.18568771399E-02 +3 155.14942504 0.10070690115E-01 +4 58.816356575 0.39605153679E-01 +5 24.544512785 0.11736067844 +6 10.883571061 0.24950540642 +7 4.9624791285 0.36421287984 +8 2.3002912343 0.31764127123 P 2 - 1 59.371345016 0.39432918004 - 2 3.0694590986 -6.3522960431 +1 59.371345016 0.39432918004 +2 3.0694590986 -6.3522960431 P 1 - 1 1.0634401739 1.0000000 +1 1.0634401739 1.0000000 P 1 - 1 0.45022152161 1.0000000 +1 0.45022152161 1.0000000 P 1 - 1 0.18267271344 1.0000000 +1 0.18267271344 1.0000000 P 1 - 1 0.71610333771E-01 1.0000000 +1 0.71610333771E-01 1.0000000 D 1 - 1 3.34300000 1.0000000 +1 3.34300000 1.0000000 D 1 - 1 0.807000000 1.0000000 +1 0.807000000 1.0000000 D 1 - 1 0.365000000 1.0000000 +1 0.365000000 1.0000000 D 1 - 1 0.154000000 1.0000000 +1 0.154000000 1.0000000 F 1 - 1 0.280000000 1.0000000 +1 0.703000000 1.0000000 F 1 - 1 0.703000000 1.0000000 +1 0.280000000 1.0000000 G 1 - 1 0.597000000 1.0000000 +1 0.597000000 1.0000000 SULFUR S 10 - 1 1273410.9023000 0.11767088246E-04 - 2 190697.8300700 0.91478610166E-04 - 3 43397.8853300 0.48090078640E-03 - 4 12291.8096770 0.20257193592E-02 - 5 4009.7420824 0.73190096406E-02 - 6 1447.3531030 0.23300499900E-01 - 7 564.30102913 0.65386213610E-01 - 8 233.74506243 0.15614449910 - 9 101.56402814 0.29318563787 - 10 45.805907187 0.36287914289 +1 1273410.9023000 0.11767088246E-04 +2 190697.8300700 0.91478610166E-04 +3 43397.8853300 0.48090078640E-03 +4 12291.8096770 0.20257193592E-02 +5 4009.7420824 0.73190096406E-02 +6 1447.3531030 0.23300499900E-01 +7 564.30102913 0.65386213610E-01 +8 233.74506243 0.15614449910 +9 101.56402814 0.29318563787 +10 45.805907187 0.36287914289 S 3 - 1 394.27281503 0.18753305081E-01 - 2 121.72249591 0.16870726663 - 3 46.754125963 0.63806830653 +1 394.27281503 0.18753305081E-01 +2 121.72249591 0.16870726663 +3 46.754125963 0.63806830653 S 1 - 1 20.923008254 1.0000000 +1 20.923008254 1.0000000 S 1 - 1 8.2685567800 1.0000000 +1 8.2685567800 1.0000000 S 1 - 1 3.8629345671 1.0000000 +1 3.8629345671 1.0000000 S 1 - 1 1.7794684781 1.0000000 +1 1.7794684781 1.0000000 S 1 - 1 0.61064260103 1.0000000 +1 0.61064260103 1.0000000 S 1 - 1 0.27412269445 1.0000000 +1 0.27412269445 1.0000000 S 1 - 1 0.11325939107 1.0000000 +1 0.11325939107 1.0000000 P 8 - 1 2189.8930459 0.23912552864E-03 - 2 518.94596592 0.20772032158E-02 - 3 168.19560151 0.11242420571E-01 - 4 63.745282788 0.44069933941E-01 - 5 26.597033077 0.12918778608 - 6 11.774251449 0.26910820167 - 7 5.3534379024 0.37855928620 - 8 2.4701911802 0.29692134655 +1 2189.8930459 0.23912552864E-03 +2 518.94596592 0.20772032158E-02 +3 168.19560151 0.11242420571E-01 +4 63.745282788 0.44069933941E-01 +5 26.597033077 0.12918778608 +6 11.774251449 0.26910820167 +7 5.3534379024 0.37855928620 +8 2.4701911802 0.29692134655 P 2 - 1 82.120288349 -0.39420318847E-01 - 2 4.9523532869 0.64048403090 +1 82.120288349 -0.39420318847E-01 +2 4.9523532869 0.64048403090 P 1 - 1 1.0828262029 1.0000000 +1 1.0828262029 1.0000000 P 1 - 1 0.49271277356 1.0000000 +1 0.49271277356 1.0000000 P 1 - 1 0.20483450942 1.0000000 +1 0.20483450942 1.0000000 P 1 - 1 0.80743615716E-01 1.0000000 +1 0.80743615716E-01 1.0000000 D 1 - 1 4.15900000 1.0000000 +1 4.15900000 1.0000000 D 1 - 1 1.01900000 1.0000000 +1 1.01900000 1.0000000 D 1 - 1 0.464000000 1.0000000 +1 0.464000000 1.0000000 D 1 - 1 0.194000000 1.0000000 +1 0.194000000 1.0000000 F 1 - 1 0.335000000 1.0000000 +1 0.869000000 1.0000000 F 1 - 1 0.869000000 1.0000000 +1 0.335000000 1.0000000 G 1 - 1 0.683000000 1.0000000 +1 0.683000000 1.0000000 CHLORINE S 10 - 1 1467459.0095000 0.11478257194E-04 - 2 219756.1643300 0.89234299775E-04 - 3 50010.7703010 0.46911086186E-03 - 4 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0.14926384309E-02 +5 14670.7142470 0.54053095095E-02 +6 5295.8947250 0.17335233605E-01 +7 2065.0581167 0.49486641301E-01 +8 855.90627750 0.12289351961 +9 372.48747255 0.24903230028 +10 168.50576608 0.35838320259 +11 78.128761566 0.27777974150 S 4 - 1 1534.5149885 0.74464372833E-02 - 2 475.52976096 0.72993601986E-01 - 3 182.54836839 0.33243104986 - 4 78.916467177 0.61900490005 +1 1534.5149885 0.74464372833E-02 +2 475.52976096 0.72993601986E-01 +3 182.54836839 0.33243104986 +4 78.916467177 0.61900490005 S 1 - 1 35.500865522 1.0000000 +1 35.500865522 1.0000000 S 1 - 1 16.790414486 1.0000000 +1 16.790414486 1.0000000 S 1 - 1 8.0240232510 1.0000000 +1 8.0240232510 1.0000000 S 1 - 1 3.4571682964 1.0000000 +1 3.4571682964 1.0000000 S 1 - 1 1.6599835391 1.0000000 +1 1.6599835391 1.0000000 S 1 - 1 0.73380022453 1.0000000 +1 0.73380022453 1.0000000 S 1 - 1 0.15878613103 1.0000000 +1 0.15878613103 1.0000000 S 1 - 1 0.74535659476E-01 1.0000000 +1 0.74535659476E-01 1.0000000 S 1 - 1 0.32867351695E-01 1.0000000 +1 0.32867351695E-01 1.0000000 P 9 - 1 8425.4331352 0.17491775490E-03 - 2 1995.8758452 0.15378901702E-02 - 3 647.76765681 0.85752453448E-02 - 4 246.88261214 0.35295266911E-01 - 5 104.00952246 0.11050007672 - 6 46.827478138 0.25160924538 - 7 21.934444535 0.38209003019 - 8 10.540499528 0.30947119879 - 9 4.9820419385 0.87436873012E-01 +1 8425.4331352 0.17491775490E-03 +2 1995.8758452 0.15378901702E-02 +3 647.76765681 0.85752453448E-02 +4 246.88261214 0.35295266911E-01 +5 104.00952246 0.11050007672 +6 46.827478138 0.25160924538 +7 21.934444535 0.38209003019 +8 10.540499528 0.30947119879 +9 4.9820419385 0.87436873012E-01 P 5 - 1 69.270787130 -0.61172424428E-02 - 2 24.583977935 -0.29655043898E-01 - 3 4.8562258878 0.29163333190 - 4 2.2480916102 0.60629408335 - 5 1.0114285977 0.49057440018 +1 69.270787130 -0.61172424428E-02 +2 24.583977935 -0.29655043898E-01 +3 4.8562258878 0.29163333190 +4 2.2480916102 0.60629408335 +5 1.0114285977 0.49057440018 P 1 - 1 0.41919905455 1.0000000 +1 0.41919905455 1.0000000 P 1 - 1 0.1750000 1.0000000 +1 0.1750000 1.0000000 P 1 - 1 0.0730000 1.0000000 +1 0.0730000 1.0000000 P 1 - 1 0.0300000 1.0000000 +1 0.0300000 1.0000000 D 6 - 1 237.58450966 0.97593282671E-03 - 2 71.086896302 0.83432571945E-02 - 3 27.119080683 0.37958471100E-01 - 4 11.448239054 0.11522936171 - 5 5.1391806672 0.23843467913 - 6 2.3323492099 0.33205699955 +1 237.58450966 0.97593282671E-03 +2 71.086896302 0.83432571945E-02 +3 27.119080683 0.37958471100E-01 +4 11.448239054 0.11522936171 +5 5.1391806672 0.23843467913 +6 2.3323492099 0.33205699955 D 1 - 1 1.0338662062 1.0000000 +1 1.0338662062 0.33276836067 D 1 - 1 0.43785146294 1.0000000 +1 0.43785146294 0.22769290932 D 1 - 1 0.16895004948 1.0000000 +1 0.16895004948 0.74634129160E-01 D 1 - 1 0.66E-01 1.0000000 +1 0.66E-01 1.0000000 F 1 - 1 5.9750000 1.0000000 +1 5.9750000 1.0000000 F 1 - 1 1.9030000 1.0000000 +1 1.9030000 1.0000000 F 1 - 1 0.5940000 1.0000000 +1 0.5940000 1.0000000 G 1 - 1 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582.87737501 0.22912630489 +10 264.59511360 0.34779259246 +11 123.77823320 0.29968722223 S 4 - 1 2311.1055804 0.75033084731E-02 - 2 716.27089868 0.74778386626E-01 - 3 275.45330910 0.35092882302 - 4 118.93292565 0.72055989686 +1 2311.1055804 0.75033084731E-02 +2 716.27089868 0.74778386626E-01 +3 275.45330910 0.35092882302 +4 118.93292565 0.72055989686 S 1 - 1 58.435699085 1.0000000 +1 58.435699085 1.0000000 S 1 - 1 26.261575973 1.0000000 +1 26.261575973 1.0000000 S 1 - 1 12.664880671 1.0000000 +1 12.664880671 1.0000000 S 1 - 1 5.7269548505 1.0000000 +1 5.7269548505 1.0000000 S 1 - 1 2.7555023203 1.0000000 +1 2.7555023203 1.0000000 S 1 - 1 1.2432886754 1.0000000 +1 1.2432886754 1.0000000 S 1 - 1 0.33107183846 1.0000000 +1 0.33107183846 1.0000000 S 1 - 1 0.15964081368 1.0000000 +1 0.15964081368 1.0000000 S 1 - 1 0.68463178923E-01 1.0000000 +1 0.68463178923E-01 1.0000000 P 9 - 1 16555.7110740 0.10199370391E-03 - 2 3914.9903745 0.90504190546E-03 - 3 1269.4766518 0.51558490762E-02 - 4 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0.15830798709 1.0000000 +1 0.15830798709 1.0000000 P 1 - 1 0.57877035911E-01 1.0000000 +1 0.57877035911E-01 1.0000000 D 7 - 1 420.99565921 0.78212192196E-03 - 2 126.36209818 0.69560123831E-02 - 3 48.661473548 0.33712188323E-01 - 4 20.880325527 0.10717291194 - 5 9.5418229355 0.23161030141 - 6 4.4353653868 0.33390954301 - 7 2.0285421942 0.33720676378 +1 420.99565921 0.78212192196E-03 +2 126.36209818 0.69560123831E-02 +3 48.661473548 0.33712188323E-01 +4 20.880325527 0.10717291194 +5 9.5418229355 0.23161030141 +6 4.4353653868 0.33390954301 +7 2.0285421942 0.33720676378 D 1 - 1 0.89484935267 1.0000000 +1 0.89484935267 0.21702473265 D 1 - 1 0.35786074334 1.0000000 +1 0.35786074334 1.0000000 D 1 - 1 0.1400000 1.0000000 +1 0.1400000 1.0000000 F 1 - 1 0.54920000000 1.0000000 +1 0.54920000000 1.0000000 F 1 - 1 0.21900000000 1.0000000 +1 0.21900000000 1.0000000 G 1 - 1 0.46810000000 1.0000000 +1 0.46810000000 1.0000000 ARSENIC S 11 - 1 8217482.6198000 0.70590618422E-05 - 2 1230500.3720000 0.54880889611E-04 - 3 280225.8664800 0.28809164698E-03 - 4 79482.5094150 0.12129779464E-02 - 5 25963.7833510 0.43914559880E-02 - 6 9381.4010193 0.14125362961E-01 - 7 3660.4911972 0.40657915618E-01 - 8 1518.2356024 0.10300382633 - 9 661.80098920 0.21730077101 - 10 300.58642127 0.33995751412 - 11 141.11137296 0.31088634077 +1 8217482.6198000 0.70590618422E-05 +2 1230500.3720000 0.54880889611E-04 +3 280225.8664800 0.28809164698E-03 +4 79482.5094150 0.12129779464E-02 +5 25963.7833510 0.43914559880E-02 +6 9381.4010193 0.14125362961E-01 +7 3660.4911972 0.40657915618E-01 +8 1518.2356024 0.10300382633 +9 661.80098920 0.21730077101 +10 300.58642127 0.33995751412 +11 141.11137296 0.31088634077 S 4 - 1 2577.0870580 0.70752991980E-02 - 2 798.07872277 0.71383615256E-01 - 3 306.57574948 0.34287024634 - 4 132.27558802 0.74361403413 +1 2577.0870580 0.70752991980E-02 +2 798.07872277 0.71383615256E-01 +3 306.57574948 0.34287024634 +4 132.27558802 0.74361403413 S 1 - 1 67.448702235 1.0000000 +1 67.448702235 1.0000000 S 1 - 1 29.209180441 1.0000000 +1 29.209180441 1.0000000 S 1 - 1 14.156509326 1.0000000 +1 14.156509326 1.0000000 S 1 - 1 6.5561506682 1.0000000 +1 6.5561506682 1.0000000 S 1 - 1 3.1392847238 1.0000000 +1 3.1392847238 1.0000000 S 1 - 1 1.4294631050 1.0000000 +1 1.4294631050 1.0000000 S 1 - 1 0.41103390885 1.0000000 +1 0.41103390885 1.0000000 S 1 - 1 0.20032453310 1.0000000 +1 0.20032453310 1.0000000 S 1 - 1 0.85669928850E-01 1.0000000 +1 0.85669928850E-01 1.0000000 P 10 - 1 25198.5042780 0.54758168372E-04 - 2 5972.5601381 0.48572462452E-03 - 3 1941.9123183 0.27908085625E-02 - 4 743.59381104 0.12201505962E-01 - 5 315.63828052 0.42666285138E-01 - 6 143.96878925 0.11870919141 - 7 69.068683164 0.24909407023 - 8 34.254305629 0.36061356903 - 9 17.371746759 0.29392241832 - 10 8.7634555628 0.97829057366E-01 +1 25198.5042780 0.54758168372E-04 +2 5972.5601381 0.48572462452E-03 +3 1941.9123183 0.27908085625E-02 +4 743.59381104 0.12201505962E-01 +5 315.63828052 0.42666285138E-01 +6 143.96878925 0.11870919141 +7 69.068683164 0.24909407023 +8 34.254305629 0.36061356903 +9 17.371746759 0.29392241832 +10 8.7634555628 0.97829057366E-01 P 5 - 1 228.49024582 -0.24900140765E-02 - 2 86.313555488 -0.19482515843E-01 - 3 36.751366267 -0.61495071038E-01 - 4 8.5365149464 0.47258065062 - 5 4.1935128599 1.0236065079 +1 228.49024582 -0.24900140765E-02 +2 86.313555488 -0.19482515843E-01 +3 36.751366267 -0.61495071038E-01 +4 8.5365149464 0.47258065062 +5 4.1935128599 1.0236065079 P 1 - 1 2.0464980417 1.0000000 +1 2.0464980417 1.0000000 P 1 - 1 0.98000000000 1.0000000 +1 0.98000000000 1.0000000 P 1 - 1 0.40534340618 1.0000000 +1 0.40534340618 1.0000000 P 1 - 1 0.16655070471 1.0000000 +1 0.16655070471 1.0000000 P 1 - 1 0.65981706123E-01 1.0000000 +1 0.65981706123E-01 1.0000000 D 7 - 1 479.32599612 0.71722800196E-03 - 2 143.96064855 0.64419223046E-02 - 3 55.548909224 0.31776498964E-01 - 4 23.927581006 0.10276249168 - 5 10.988194172 0.22710952843 - 6 5.1489356262 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1 0.49587158541 1.0000000 +1 0.49587158541 1.0000000 S 1 - 1 0.24092138175 1.0000000 +1 0.24092138175 1.0000000 S 1 - 1 0.10231739397 1.0000000 +1 0.10231739397 1.0000000 P 10 - 1 25360.2156150 0.60531790911E-04 - 2 5993.7896610 0.53987774437E-03 - 3 1943.0741755 0.31130456170E-02 - 4 742.35316156 0.13599674694E-01 - 5 314.62114597 0.47298958377E-01 - 6 143.34748044 0.12981487726 - 7 68.673617552 0.26569982215 - 8 34.013554117 0.36723195311 - 9 17.198099621 0.27478356345 - 10 8.5830329629 0.79256169683E-01 +1 25360.2156150 0.60531790911E-04 +2 5993.7896610 0.53987774437E-03 +3 1943.0741755 0.31130456170E-02 +4 742.35316156 0.13599674694E-01 +5 314.62114597 0.47298958377E-01 +6 143.34748044 0.12981487726 +7 68.673617552 0.26569982215 +8 34.013554117 0.36723195311 +9 17.198099621 0.27478356345 +10 8.5830329629 0.79256169683E-01 P 5 - 1 236.58209146 -0.12271649354E-02 - 2 90.576183214 -0.92584627774E-02 - 3 39.086689301 -0.28428728384E-01 - 4 9.3084344018 0.21201102192 - 5 4.6169923084 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0.21216654622 D 1 - 1 0.51172841843 1.0000000 +1 0.51172841843 1.0000000 D 1 - 1 0.2000000 1.0000000 +1 0.2000000 1.0000000 F 1 - 1 0.28400000000 1.0000000 +1 0.70970000000 1.0000000 F 1 - 1 0.70970000000 1.0000000 +1 0.28400000000 1.0000000 G 1 - 1 0.57300000000 1.0000000 +1 0.57300000000 1.0000000 BROMINE S 11 - 1 10629044.2640000 0.59322104325E-05 - 2 1591918.2739000 0.46118980689E-04 - 3 362333.9843700 0.24244612378E-03 - 4 102643.1114100 0.10231422748E-02 - 5 33489.8466680 0.37121984175E-02 - 6 12091.2471900 0.11978107933E-01 - 7 4716.1908789 0.34682692842E-01 - 8 1956.1598080 0.89068331264E-01 - 9 853.08595848 0.19330124567 - 10 387.96633666 0.32071144956 - 11 182.85156613 0.32996797574 +1 10629044.2640000 0.59322104325E-05 +2 1591918.2739000 0.46118980689E-04 +3 362333.9843700 0.24244612378E-03 +4 102643.1114100 0.10231422748E-02 +5 33489.8466680 0.37121984175E-02 +6 12091.2471900 0.11978107933E-01 +7 4716.1908789 0.34682692842E-01 +8 1956.1598080 0.89068331264E-01 +9 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0.13816597290E-01 - 5 331.51078945 0.48018539681E-01 - 6 151.09198667 0.13162015183 - 7 72.395278166 0.26860052203 - 8 35.869510844 0.36827391093 - 9 18.139906191 0.27108612944 - 10 9.0466688944 0.76215338633E-01 +1 26566.4765790 0.62073657410E-04 +2 6290.5088566 0.55131636217E-03 +3 2043.3178410 0.31680110980E-02 +4 781.67221007 0.13816597290E-01 +5 331.51078945 0.48018539681E-01 +6 151.09198667 0.13162015183 +7 72.395278166 0.26860052203 +8 35.869510844 0.36827391093 +9 18.139906191 0.27108612944 +10 9.0466688944 0.76215338633E-01 P 5 - 1 253.71822146 -0.13729169381E-02 - 2 97.250818058 -0.10393811185E-01 - 3 42.034897960 -0.32204214612E-01 - 4 9.9685673555 0.24224770086 - 5 4.9395854745 0.53557868398 +1 253.71822146 -0.13729169381E-02 +2 97.250818058 -0.10393811185E-01 +3 42.034897960 -0.32204214612E-01 +4 9.9685673555 0.24224770086 +5 4.9395854745 0.53557868398 P 1 - 1 2.4382845475 1.0000000 +1 2.4382845475 1.0000000 P 1 - 1 1.1800000000 1.0000000 +1 1.1800000000 1.0000000 P 1 - 1 0.51047564965 1.0000000 +1 0.51047564965 1.0000000 P 1 - 1 0.21215851928 1.0000000 +1 0.21215851928 1.0000000 P 1 - 1 0.83943604990E-01 1.0000000 +1 0.83943604990E-01 1.0000000 D 7 - 1 601.44434484 0.62783723765E-03 - 2 180.85718640 0.57205157153E-02 - 3 69.986806340 0.29002521527E-01 - 4 30.324710300 0.96446989766E-01 - 5 14.027909238 0.22065825870 - 6 6.6511702082 0.33657642375 - 7 3.1354168338 0.34872040582 +1 601.44434484 0.62783723765E-03 +2 180.85718640 0.57205157153E-02 +3 69.986806340 0.29002521527E-01 +4 30.324710300 0.96446989766E-01 +5 14.027909238 0.22065825870 +6 6.6511702082 0.33657642375 +7 3.1354168338 0.34872040582 D 1 - 1 1.4393591843 1.0000000 +1 1.4393591843 0.20984536473 D 1 - 1 0.59350441438 1.0000000 +1 0.59350441438 1.0000000 D 1 - 1 0.2300000 1.0000000 +1 0.2300000 1.0000000 F 1 - 1 0.34070000000 1.0000000 +1 0.82570000000 1.0000000 F 1 - 1 0.82570000000 1.0000000 +1 0.34070000000 1.0000000 G 1 - 1 0.64910000000 1.0000000 +1 0.64910000000 1.0000000 KRYPTON S 11 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+4 173.21702132 0.80188286115 S 1 - 1 96.619988467 1.0000000 +1 96.619988467 1.0000000 S 1 - 1 38.158284867 1.0000000 +1 38.158284867 1.0000000 S 1 - 1 18.959517570 1.0000000 +1 18.959517570 1.0000000 S 1 - 1 9.2505996199 1.0000000 +1 9.2505996199 1.0000000 S 1 - 1 4.3486517621 1.0000000 +1 4.3486517621 1.0000000 S 1 - 1 2.0380324209 1.0000000 +1 2.0380324209 1.0000000 S 1 - 1 0.69110152540 1.0000000 +1 0.69110152540 1.0000000 S 1 - 1 0.33506065143 1.0000000 +1 0.33506065143 1.0000000 S 1 - 1 0.14074441124 1.0000000 +1 0.14074441124 1.0000000 P 10 - 1 28609.3357670 0.60526369543E-04 - 2 6773.1236364 0.53786288403E-03 - 3 2199.8011079 0.30935356550E-02 - 4 841.50201590 0.13514318412E-01 - 5 356.92110288 0.47090086910E-01 - 6 162.71174351 0.12960370449 - 7 78.004264994 0.26607435646 - 8 38.682579997 0.36775851233 - 9 19.589158685 0.27406903542 - 10 9.7990863417 0.78773352304E-01 +1 28609.3357670 0.60526369543E-04 +2 6773.1236364 0.53786288403E-03 +3 2199.8011079 0.30935356550E-02 +4 841.50201590 0.13514318412E-01 +5 356.92110288 0.47090086910E-01 +6 162.71174351 0.12960370449 +7 78.004264994 0.26607435646 +8 38.682579997 0.36775851233 +9 19.589158685 0.27406903542 +10 9.7990863417 0.78773352304E-01 P 5 - 1 261.37786869 -0.16397212361E-02 - 2 100.09932146 -0.12034797573E-01 - 3 44.012139363 -0.34891485263E-01 - 4 10.854010739 0.25212650561 - 5 5.4351930182 0.57400781830 +1 261.37786869 -0.16397212361E-02 +2 100.09932146 -0.12034797573E-01 +3 44.012139363 -0.34891485263E-01 +4 10.854010739 0.25212650561 +5 5.4351930182 0.57400781830 P 1 - 1 2.7062805542 1.0000000 +1 2.7062805542 1.0000000 P 1 - 1 1.3195633408 1.0000000 +1 1.3195633408 1.0000000 P 1 - 1 0.58004455967 1.0000000 +1 0.58004455967 1.0000000 P 1 - 1 0.24329976264 1.0000000 +1 0.24329976264 1.0000000 P 1 - 1 0.96823725087E-01 1.0000000 +1 0.96823725087E-01 1.0000000 D 7 - 1 665.35057386 0.59588702935E-03 - 2 200.17995366 0.54594260457E-02 - 3 77.545085570 0.27980992479E-01 - 4 33.677854345 0.94119165910E-01 - 5 15.624928334 0.21825215619 - 6 7.4427867423 0.33739971242 - 7 3.5336073535 0.35141418853 +1 665.35057386 0.59588702935E-03 +2 200.17995366 0.54594260457E-02 +3 77.545085570 0.27980992479E-01 +4 33.677854345 0.94119165910E-01 +5 15.624928334 0.21825215619 +6 7.4427867423 0.33739971242 +7 3.5336073535 0.35141418853 D 1 - 1 1.6363725142 1.0000000 +1 1.6363725142 0.20756718931 D 1 - 1 0.67845684728 1.0000000 +1 0.67845684728 1.0000000 D 1 - 1 0.2700000 1.0000000 +1 0.2700000 1.0000000 F 1 - 1 0.41300000000 1.0000000 +1 0.95570000000 1.0000000 F 1 - 1 0.95570000000 1.0000000 +1 0.41300000000 1.0000000 G 1 - 1 0.73950000000 1.0000000 +1 0.73950000000 1.0000000 RUBIDIUM S 2 - 1 7.4744618040 0.26999390986 - 2 6.7296180594 -0.42624989529 +1 7.4744618040 0.26999390986 +2 6.7296180594 -0.42624989529 S 1 - 1 2.7822883445 1.0000000 +1 2.7822883445 1.0000000 S 1 - 1 0.53494544647 1.0000000 +1 0.53494544647 1.0000000 S 1 - 1 0.22522959349 1.0000000 +1 0.22522959349 1.0000000 S 1 - 1 0.50765580412E-01 1.0000000 +1 0.50765580412E-01 1.0000000 S 1 - 1 0.26940281781E-01 1.0000000 +1 0.26940281781E-01 1.0000000 S 1 - 1 0.13051395489E-01 1.0000000 +1 0.13051395489E-01 1.0000000 P 4 - 1 5.9998960731 0.54568549670E-01 - 2 3.2040784712 -0.26447792498 - 3 0.86991979950 0.50033505958 - 4 0.44104169728 0.75243449327 +1 5.9998960731 0.54568549670E-01 +2 3.2040784712 -0.26447792498 +3 0.86991979950 0.50033505958 +4 0.44104169728 0.75243449327 P 1 - 1 0.22139898232 1.0000000 +1 0.22139898232 1.0000000 P 1 - 1 0.10679039696 1.0000000 +1 0.10679039696 1.0000000 P 1 - 1 0.33292658822E-01 1.0000000 +1 0.33292658822E-01 1.0000000 P 1 - 1 0.12847003750E-01 1.0000000 +1 0.12847003750E-01 1.0000000 D 2 - 1 4.6530655240 -0.11653388661E-02 - 2 0.44914033653 0.15584297068 +1 4.6530655240 -0.11653388661E-02 +2 0.44914033653 0.15584297068 D 1 - 1 0.10089577190 1.0000000 +1 0.10089577190 0.48262396029 D 1 - 1 0.27432280711E-01 1.0000000 +1 0.27432280711E-01 1.0000000 D 1 - 1 0.95353625581E-02 1.0000000 +1 0.95353625581E-02 1.0000000 F 1 - 1 0.8524500 1.0000000 +1 0.8524500 1.0000000 STRONTIUM S 2 - 1 11.000000000 -0.26157031021 - 2 9.9000000000 0.36446668395 +1 11.000000000 -0.26157031021 +2 9.9000000000 0.36446668395 S 1 - 1 2.8771178206 1.0000000 +1 2.8771178206 1.0000000 S 1 - 1 0.63364987829 1.0000000 +1 0.63364987829 1.0000000 S 1 - 1 0.28588739731 1.0000000 +1 0.28588739731 1.0000000 S 1 - 1 0.61938540840E-01 1.0000000 +1 0.61938540840E-01 1.0000000 S 1 - 1 0.31237518881E-01 1.0000000 +1 0.31237518881E-01 1.0000000 S 1 - 1 0.16266139051E-01 1.0000000 +1 0.16266139051E-01 1.0000000 P 4 - 1 7.6233499793 0.71548409039E-01 - 2 3.6643075442 -0.44232262175 - 3 0.97809648234 0.55690782709 - 4 0.77815253363 0.63437348922 +1 7.6233499793 0.71548409039E-01 +2 3.6643075442 -0.44232262175 +3 0.97809648234 0.55690782709 +4 0.77815253363 0.63437348922 P 1 - 1 0.40666316828 1.0000000 +1 0.40666316828 1.0000000 P 1 - 1 0.18725455934 1.0000000 +1 0.18725455934 1.0000000 P 1 - 1 0.56304594427E-01 1.0000000 +1 0.56304594427E-01 1.0000000 P 1 - 1 0.21826701680E-01 1.0000000 +1 0.21826701680E-01 1.0000000 D 2 - 1 4.3003648126 -0.43567751655E-02 - 2 0.84876551534 0.13176477946 +1 4.3003648126 -0.43567751655E-02 +2 0.84876551534 0.13176477946 D 1 - 1 0.29200562252 1.0000000 +1 0.29200562252 0.27410245307 D 1 - 1 0.94733990946E-01 1.0000000 +1 0.94733990946E-01 1.0000000 D 1 - 1 0.30479894317E-01 1.0000000 +1 0.30479894317E-01 1.0000000 F 1 - 1 0.9954000 1.0000000 +1 0.9954000 1.0000000 YTTRIUM S 2 - 1 12.000000000 -0.27445870024 - 2 10.800000000 0.37995468727 +1 12.000000000 -0.27445870024 +2 10.800000000 0.37995468727 S 1 - 1 3.1007372195 1.0000000 +1 3.1007372195 1.0000000 S 1 - 1 0.74155427570 1.0000000 +1 0.74155427570 1.0000000 S 1 - 1 0.34176775775 1.0000000 +1 0.34176775775 1.0000000 S 1 - 1 0.79428797018E-01 1.0000000 +1 0.79428797018E-01 1.0000000 S 1 - 1 0.43308336524E-01 1.0000000 +1 0.43308336524E-01 1.0000000 S 1 - 1 0.21593224872E-01 1.0000000 +1 0.21593224872E-01 1.0000000 P 4 - 1 8.0336135138 0.73041700172E-01 - 2 4.0181723477 -0.41610436192 - 3 1.1052105890 0.55451897342 - 4 0.83219316692 0.62307196069 +1 8.0336135138 0.73041700172E-01 +2 4.0181723477 -0.41610436192 +3 1.1052105890 0.55451897342 +4 0.83219316692 0.62307196069 P 1 - 1 0.44762676666 1.0000000 +1 0.44762676666 1.0000000 P 1 - 1 0.20523347112 1.0000000 +1 0.20523347112 1.0000000 P 1 - 1 0.55045561759E-01 1.0000000 +1 0.55045561759E-01 1.0000000 P 1 - 1 0.22603027453E-01 1.0000000 +1 0.22603027453E-01 1.0000000 D 4 - 1 13.755105347 0.23830583863E-02 - 2 3.9629908552 -0.25068021047E-01 - 3 1.3427449755 0.22348991872 - 4 0.62579248108 0.55237929771 +1 13.755105347 0.23830583863E-02 +2 3.9629908552 -0.25068021047E-01 +3 1.3427449755 0.22348991872 +4 0.62579248108 0.55237929771 D 1 - 1 0.27632363958 1.0000000 +1 0.27632363958 1.0000000 D 1 - 1 0.11706987754 1.0000000 +1 0.11706987754 1.0000000 D 1 - 1 0.46601501035E-01 1.0000000 +1 0.46601501035E-01 1.0000000 F 1 - 1 0.7629100 1.0000000 +1 0.7629100 1.0000000 F 1 - 1 0.2651500 1.0000000 +1 0.2651500 1.0000000 F 1 - 1 0.0921500 1.0000000 +1 0.0921500 1.0000000 G 1 - 1 0.1114900 1.0000000 +1 0.1114900 1.0000000 ZIRCONIUM S 2 - 1 13.000000000 0.30219052022 - 2 11.750000000 -0.41145056914 +1 13.000000000 0.30219052022 +2 11.750000000 -0.41145056914 S 1 - 1 3.3679085035 1.0000000 +1 3.3679085035 1.0000000 S 1 - 1 0.83813257389 1.0000000 +1 0.83813257389 1.0000000 S 1 - 1 0.39094081796 1.0000000 +1 0.39094081796 1.0000000 S 1 - 1 0.12165103956 1.0000000 +1 0.12165103956 1.0000000 S 1 - 1 0.68995924030E-01 1.0000000 +1 0.68995924030E-01 1.0000000 S 1 - 1 0.28131941438E-01 1.0000000 +1 0.28131941438E-01 1.0000000 P 4 - 1 8.6639962104 0.73773984271E-01 - 2 4.4109566148 -0.40022747074 - 3 1.2360133871 0.54947233625 - 4 0.87445820593 0.61937721413 +1 8.6639962104 0.73773984271E-01 +2 4.4109566148 -0.40022747074 +3 1.2360133871 0.54947233625 +4 0.87445820593 0.61937721413 P 1 - 1 0.47713887642 1.0000000 +1 0.47713887642 1.0000000 P 1 - 1 0.21764845261 1.0000000 +1 0.21764845261 1.0000000 P 1 - 1 0.57837163627E-01 1.0000000 +1 0.57837163627E-01 1.0000000 P 1 - 1 0.20242456645E-01 1.0000000 +1 0.20242456645E-01 1.0000000 D 4 - 1 14.106535710 0.29285547494E-02 - 2 5.0597471810 -0.19680100129E-01 - 3 1.4340490314 0.24763912308 - 4 0.65933129072 0.53572735030 +1 14.106535710 0.29285547494E-02 +2 5.0597471810 -0.19680100129E-01 +3 1.4340490314 0.24763912308 +4 0.65933129072 0.53572735030 D 1 - 1 0.28894952351 1.0000000 +1 0.28894952351 1.0000000 D 1 - 1 0.12160731860 1.0000000 +1 0.12160731860 1.0000000 D 1 - 1 0.48470078407E-01 1.0000000 +1 0.48470078407E-01 1.0000000 F 1 - 1 1.1417100 1.0000000 +1 1.1417100 1.0000000 F 1 - 1 0.3926100 1.0000000 +1 0.3926100 1.0000000 F 1 - 1 0.1350100 1.0000000 +1 0.1350100 1.0000000 G 1 - 1 0.2898900 1.0000000 +1 0.2898900 1.0000000 NIOBIUM S 2 - 1 13.500000000 -0.32410606901 - 2 12.200000000 0.44773333772 +1 13.500000000 -0.32410606901 +2 12.200000000 0.44773333772 S 1 - 1 3.7169274051 1.0000000 +1 3.7169274051 1.0000000 S 1 - 1 0.90652488058 1.0000000 +1 0.90652488058 1.0000000 S 1 - 1 0.41577606051 1.0000000 +1 0.41577606051 1.0000000 S 1 - 1 0.11042511303 1.0000000 +1 0.11042511303 1.0000000 S 1 - 1 0.62821821279E-01 1.0000000 +1 0.62821821279E-01 1.0000000 S 1 - 1 0.28016289999E-01 1.0000000 +1 0.28016289999E-01 1.0000000 P 4 - 1 9.3098091725 0.73705483583E-01 - 2 4.8178682975 -0.38234456657 - 3 1.3632838380 0.54987821838 - 4 0.90647526151 0.61931035808 +1 9.3098091725 0.73705483583E-01 +2 4.8178682975 -0.38234456657 +3 1.3632838380 0.54987821838 +4 0.90647526151 0.61931035808 P 1 - 1 0.50089563075 1.0000000 +1 0.50089563075 1.0000000 P 1 - 1 0.22793279437 1.0000000 +1 0.22793279437 1.0000000 P 1 - 1 0.60000000000E-01 1.0000000 +1 0.60000000000E-01 1.0000000 P 1 - 1 0.20600000000E-01 1.0000000 +1 0.20600000000E-01 1.0000000 D 4 - 1 17.364404474 0.26413526976E-02 - 2 5.3680385855 -0.20806369564E-01 - 3 1.6586089067 0.24555637053 - 4 0.78121461396 0.53651499644 +1 17.364404474 0.26413526976E-02 +2 5.3680385855 -0.20806369564E-01 +3 1.6586089067 0.24555637053 +4 0.78121461396 0.53651499644 D 1 - 1 0.34874234803 1.0000000 +1 0.34874234803 1.0000000 D 1 - 1 0.14844540532 1.0000000 +1 0.14844540532 1.0000000 D 1 - 1 0.59334919015E-01 1.0000000 +1 0.59334919015E-01 1.0000000 F 1 - 1 1.5360500 1.0000000 +1 1.5360500 1.0000000 F 1 - 1 0.5227000 1.0000000 +1 0.5227000 1.0000000 F 1 - 1 0.1778700 1.0000000 +1 0.1778700 1.0000000 G 1 - 1 0.4682900 1.0000000 +1 0.4682900 1.0000000 MOLYBDENUM S 3 - 1 15.000000000 0.57082903143E-01 - 2 13.500000000 -0.66824799324 - 3 12.571764111 0.75521146249 +1 15.000000000 0.57082903143E-01 +2 13.500000000 -0.66824799324 +3 12.571764111 0.75521146249 S 1 - 1 4.1304342348 1.0000000 +1 4.1304342348 1.0000000 S 1 - 1 0.96478113331 1.0000000 +1 0.96478113331 1.0000000 S 1 - 1 0.43736648981 1.0000000 +1 0.43736648981 1.0000000 S 1 - 1 0.11318605514 1.0000000 +1 0.11318605514 1.0000000 S 1 - 1 0.57579423658E-01 1.0000000 +1 0.57579423658E-01 1.0000000 S 1 - 1 0.27018151462E-01 1.0000000 +1 0.27018151462E-01 1.0000000 P 4 - 1 9.1087343439 0.10192125262 - 2 5.3495476626 -0.38460279534 - 3 1.4870196599 0.53457134734 - 4 0.90585473836 0.61724117143 +1 9.1087343439 0.10192125262 +2 5.3495476626 -0.38460279534 +3 1.4870196599 0.53457134734 +4 0.90585473836 0.61724117143 P 1 - 1 0.50141240214 1.0000000 +1 0.50141240214 1.0000000 P 1 - 1 0.23286318145 1.0000000 +1 0.23286318145 1.0000000 P 1 - 1 0.62000000000E-01 1.0000000 +1 0.62000000000E-01 1.0000000 P 1 - 1 0.21000000000E-01 1.0000000 +1 0.21000000000E-01 1.0000000 D 4 - 1 17.215377137 0.30147475909E-02 - 2 5.8496916871 -0.28923836319E-01 - 3 1.8232967249 0.25398642015 - 4 0.86970233105 0.52725603860 +1 17.215377137 0.30147475909E-02 +2 5.8496916871 -0.28923836319E-01 +3 1.8232967249 0.25398642015 +4 0.86970233105 0.52725603860 D 1 - 1 0.39461697588 1.0000000 +1 0.39461697588 1.0000000 D 1 - 1 0.17084141240 1.0000000 +1 0.17084141240 1.0000000 D 1 - 1 0.69272819629E-01 1.0000000 +1 0.69272819629E-01 1.0000000 F 1 - 1 1.9462500 1.0000000 +1 1.9462500 1.0000000 F 1 - 1 0.6554500 1.0000000 +1 0.6554500 1.0000000 F 1 - 1 0.2207400 1.0000000 +1 0.2207400 1.0000000 G 1 - 1 0.6467000 1.0000000 +1 0.6467000 1.0000000 TECHNETIUM S 3 - 1 15.000000000 -0.31349221639 - 2 13.500000000 0.44793618799 - 3 7.1022525122 0.20051786822E-01 +1 15.000000000 -0.31349221639 +2 13.500000000 0.44793618799 +3 7.1022525122 0.20051786822E-01 S 1 - 1 4.4415995038 1.0000000 +1 4.4415995038 1.0000000 S 1 - 1 1.0660127848 1.0000000 +1 1.0660127848 1.0000000 S 1 - 1 0.48568559673 1.0000000 +1 0.48568559673 1.0000000 S 1 - 1 0.12654965451 1.0000000 +1 0.12654965451 1.0000000 S 1 - 1 0.66997954399E-01 1.0000000 +1 0.66997954399E-01 1.0000000 S 1 - 1 0.29822104753E-01 1.0000000 +1 0.29822104753E-01 1.0000000 P 4 - 1 10.298029968 0.83867175334E-01 - 2 5.7213792785 -0.36246957884 - 3 1.6296063991 0.53649463822 - 4 0.97528623230 0.61837212480 +1 10.298029968 0.83867175334E-01 +2 5.7213792785 -0.36246957884 +3 1.6296063991 0.53649463822 +4 0.97528623230 0.61837212480 P 1 - 1 0.53997625690 1.0000000 +1 0.53997625690 1.0000000 P 1 - 1 0.25172025379 1.0000000 +1 0.25172025379 1.0000000 P 1 - 1 0.64000000000E-01 1.0000000 +1 0.64000000000E-01 1.0000000 P 1 - 1 0.21500000000E-01 1.0000000 +1 0.21500000000E-01 1.0000000 D 4 - 1 18.617708386 0.27056783609E-02 - 2 5.8369803972 -0.35968645824E-01 - 3 2.0921979438 0.21334851537 - 4 1.0148117201 0.45713971996 +1 18.617708386 0.27056783609E-02 +2 5.8369803972 -0.35968645824E-01 +3 2.0921979438 0.21334851537 +4 1.0148117201 0.45713971996 D 1 - 1 0.46154215497 1.0000000 +1 0.46154215497 1.0000000 D 1 - 1 0.19795071041 1.0000000 +1 0.19795071041 1.0000000 D 1 - 1 0.78619872304E-01 1.0000000 +1 0.78619872304E-01 1.0000000 F 1 - 1 2.3724000 1.0000000 +1 2.3724000 1.0000000 F 1 - 1 0.7908000 1.0000000 +1 0.7908000 1.0000000 F 1 - 1 0.2636000 1.0000000 +1 0.2636000 1.0000000 G 1 - 1 0.8251000 1.0000000 +1 0.8251000 1.0000000 RUTHENIUM S 3 - 1 15.000000000 0.40205707045 - 2 13.500000000 -0.59417167365 - 3 7.2130868530 0.12541032854 +1 15.000000000 0.40205707045 +2 13.500000000 -0.59417167365 +3 7.2130868530 0.12541032854 S 1 - 1 4.5405901225 1.0000000 +1 4.5405901225 1.0000000 S 1 - 1 1.1904973723 1.0000000 +1 1.1904973723 1.0000000 S 1 - 1 0.54307531590 1.0000000 +1 0.54307531590 1.0000000 S 1 - 1 0.13700563039 1.0000000 +1 0.13700563039 1.0000000 S 1 - 1 0.73396375028E-01 1.0000000 +1 0.73396375028E-01 1.0000000 S 1 - 1 0.31250715458E-01 1.0000000 +1 0.31250715458E-01 1.0000000 P 4 - 1 11.388100061 0.55871461629E-01 - 2 6.1591005666 -0.25808446847 - 3 1.7320431063 0.42924265341 - 4 1.0194857402 0.43313353048 +1 11.388100061 0.55871461629E-01 +2 6.1591005666 -0.25808446847 +3 1.7320431063 0.42924265341 +4 1.0194857402 0.43313353048 P 1 - 1 0.58131419111 1.0000000 +1 0.58131419111 1.0000000 P 1 - 1 0.27290530268 1.0000000 +1 0.27290530268 1.0000000 P 1 - 1 0.66000000000E-01 1.0000000 +1 0.66000000000E-01 1.0000000 P 1 - 1 0.22000000000E-01 1.0000000 +1 0.22000000000E-01 1.0000000 D 4 - 1 18.598247778 0.31556859652E-02 - 2 6.7883773752 -0.34551060293E-01 - 3 2.2470797667 0.21708566158 - 4 1.0884195428 0.42834135307 +1 18.598247778 0.31556859652E-02 +2 6.7883773752 -0.34551060293E-01 +3 2.2470797667 0.21708566158 +4 1.0884195428 0.42834135307 D 1 - 1 0.49787892886 1.0000000 +1 0.49787892886 1.0000000 D 1 - 1 0.21481968266 1.0000000 +1 0.21481968266 1.0000000 D 1 - 1 0.85666751170E-01 1.0000000 +1 0.85666751170E-01 1.0000000 F 1 - 1 2.8246600 1.0000000 +1 2.8246600 1.0000000 F 1 - 1 0.9431400 1.0000000 +1 0.9431400 1.0000000 F 1 - 1 0.3149100 1.0000000 +1 0.3149100 1.0000000 G 1 - 1 1.0093000 1.0000000 +1 1.0093000 1.0000000 RHODIUM S 3 - 1 15.000000000 0.50258059140 - 2 13.500000000 -0.76433277918 - 3 7.4051116103 0.31145290674 +1 15.000000000 0.50258059140 +2 13.500000000 -0.76433277918 +3 7.4051116103 0.31145290674 S 1 - 1 4.5131696431 1.0000000 +1 4.5131696431 1.0000000 S 1 - 1 1.3235977422 1.0000000 +1 1.3235977422 1.0000000 S 1 - 1 0.60954144541 1.0000000 +1 0.60954144541 1.0000000 S 1 - 1 0.18907192773 1.0000000 +1 0.18907192773 1.0000000 S 1 - 1 0.89080450794E-01 1.0000000 +1 0.89080450794E-01 1.0000000 S 1 - 1 0.34131567514E-01 1.0000000 +1 0.34131567514E-01 1.0000000 P 4 - 1 11.839425278 0.59787418531E-01 - 2 6.6953652636 -0.24743454054 - 3 1.8333616287 0.42987003231 - 4 1.0267931770 0.42547313311 +1 11.839425278 0.59787418531E-01 +2 6.6953652636 -0.24743454054 +3 1.8333616287 0.42987003231 +4 1.0267931770 0.42547313311 P 1 - 1 0.58071767020 1.0000000 +1 0.58071767020 1.0000000 P 1 - 1 0.27907753269 1.0000000 +1 0.27907753269 1.0000000 P 1 - 1 0.67108954625E-01 1.0000000 +1 0.67108954625E-01 1.0000000 P 1 - 1 0.22101542156E-01 1.0000000 +1 0.22101542156E-01 1.0000000 D 4 - 1 26.341167176 0.20623159685E-02 - 2 7.8709462705 -0.17239329053E-01 - 3 2.5989970939 0.17284839402 - 4 1.2613435752 0.36282102279 +1 26.341167176 0.20623159685E-02 +2 7.8709462705 -0.17239329053E-01 +3 2.5989970939 0.17284839402 +4 1.2613435752 0.36282102279 D 1 - 1 0.57578407979 1.0000000 +1 0.57578407979 1.0000000 D 1 - 1 0.24725174897 1.0000000 +1 0.24725174897 1.0000000 D 1 - 1 0.97531210324E-01 1.0000000 +1 0.97531210324E-01 1.0000000 F 1 - 1 3.2739100 1.0000000 +1 3.2739100 1.0000000 F 1 - 1 1.0949900 1.0000000 +1 1.0949900 1.0000000 F 1 - 1 0.3662300 1.0000000 +1 0.3662300 1.0000000 G 1 - 1 1.1935000 1.0000000 +1 1.1935000 1.0000000 PALLADIUM S 3 - 1 15.262399331 0.44145727454 - 2 13.721983176 -0.70293005979 - 3 4.8448286268 0.36095390108 +1 15.262399331 0.44145727454 +2 13.721983176 -0.70293005979 +3 4.8448286268 0.36095390108 S 1 - 1 8.7309326588 1.0000000 +1 8.7309326588 1.0000000 S 1 - 1 1.4357564094 1.0000000 +1 1.4357564094 1.0000000 S 1 - 1 0.66088433720 1.0000000 +1 0.66088433720 1.0000000 S 1 - 1 0.20897212790 1.0000000 +1 0.20897212790 1.0000000 S 1 - 1 0.91936735872E-01 1.0000000 +1 0.91936735872E-01 1.0000000 S 1 - 1 0.34733479706E-01 1.0000000 +1 0.34733479706E-01 1.0000000 P 4 - 1 12.585237008 0.60002003747E-01 - 2 7.2058104839 -0.24022183118 - 3 1.9558705640 0.43424940067 - 4 1.0534418618 0.42084436088 +1 12.585237008 0.60002003747E-01 +2 7.2058104839 -0.24022183118 +3 1.9558705640 0.43424940067 +4 1.0534418618 0.42084436088 P 1 - 1 0.59809389552 1.0000000 +1 0.59809389552 1.0000000 P 1 - 1 0.30362411297 1.0000000 +1 0.30362411297 1.0000000 P 1 - 1 0.88000000000E-01 1.0000000 +1 0.88000000000E-01 1.0000000 P 1 - 1 0.30000000000E-01 1.0000000 +1 0.30000000000E-01 1.0000000 D 4 - 1 28.840985892 0.21131470308E-02 - 2 8.4584163440 -0.17913194955E-01 - 3 2.8648941754 0.17165507663 - 4 1.3966488847 0.36149251150 +1 28.840985892 0.21131470308E-02 +2 8.4584163440 -0.17913194955E-01 +3 2.8648941754 0.17165507663 +4 1.3966488847 0.36149251150 D 1 - 1 0.63921677230 1.0000000 +1 0.63921677230 1.0000000 D 1 - 1 0.27502319836 1.0000000 +1 0.27502319836 1.0000000 D 1 - 1 0.10829940074 1.0000000 +1 0.10829940074 1.0000000 F 1 - 1 3.7200000 1.0000000 +1 3.7200000 1.0000000 F 1 - 1 1.2462900 1.0000000 +1 1.2462900 1.0000000 F 1 - 1 0.4175400 1.0000000 +1 0.4175400 1.0000000 G 1 - 1 1.3777000 1.0000000 +1 1.3777000 1.0000000 SILVER S 4 - 1 256.50898381 0.73215128094E-03 - 2 19.000000000 -0.14706983774 - 3 14.129749737 0.47914881797 - 4 9.4840599768 -0.26930801705 +1 256.50898381 0.73215128094E-03 +2 19.000000000 -0.14706983774 +3 14.129749737 0.47914881797 +4 9.4840599768 -0.26930801705 S 1 - 1 5.5812682897 1.0000000 +1 5.5812682897 1.0000000 S 1 - 1 1.4763753299 1.0000000 +1 1.4763753299 1.0000000 S 1 - 1 0.66184584335 1.0000000 +1 0.66184584335 1.0000000 S 1 - 1 0.15382171742 1.0000000 +1 0.15382171742 1.0000000 S 1 - 1 0.79534248689E-01 1.0000000 +1 0.79534248689E-01 1.0000000 S 1 - 1 0.32408624506E-01 1.0000000 +1 0.32408624506E-01 1.0000000 P 4 - 1 13.350389537 0.62479151672E-01 - 2 7.7163302467 -0.24398688175 - 3 2.0864535219 0.45439758415 - 4 1.0577805733 0.47607485340 +1 13.350389537 0.62479151672E-01 +2 7.7163302467 -0.24398688175 +3 2.0864535219 0.45439758415 +4 1.0577805733 0.47607485340 P 1 - 1 0.52564427657 1.0000000 +1 0.52564427657 1.0000000 P 1 - 1 0.23694908895 1.0000000 +1 0.23694908895 1.0000000 P 1 - 1 0.66457980332E-01 1.0000000 +1 0.66457980332E-01 1.0000000 P 1 - 1 0.21864839286E-01 1.0000000 +1 0.21864839286E-01 1.0000000 D 4 - 1 32.147961274 0.34564677092E-02 - 2 9.0323725307 -0.28135297216E-01 - 3 3.1673540854 0.26999486025 - 4 1.5519381135 0.57666767772 +1 32.147961274 0.34564677092E-02 +2 9.0323725307 -0.28135297216E-01 +3 3.1673540854 0.26999486025 +4 1.5519381135 0.57666767772 D 1 - 1 0.71310284000 1.0000000 +1 0.71310284000 1.0000000 D 1 - 1 0.30749741551 1.0000000 +1 0.30749741551 1.0000000 D 1 - 1 0.12094304210 1.0000000 +1 0.12094304210 1.0000000 F 1 - 1 4.1631100 1.0000000 +1 4.1631100 1.0000000 F 1 - 1 1.3971100 1.0000000 +1 1.3971100 1.0000000 F 1 - 1 0.4688600 1.0000000 +1 0.4688600 1.0000000 G 1 - 1 1.5619000 1.0000000 +1 1.5619000 1.0000000 CADMIUM S 4 - 1 269.30016289 0.62688949336E-03 - 2 18.554269093 -0.43456616075 - 3 16.729943183 0.66043072415 - 4 11.768546646 -0.11793513277 +1 269.30016289 0.62688949336E-03 +2 18.554269093 -0.43456616075 +3 16.729943183 0.66043072415 +4 11.768546646 -0.11793513277 S 1 - 1 6.1816604427 1.0000000 +1 6.1816604427 1.0000000 S 1 - 1 1.5775743989 1.0000000 +1 1.5775743989 1.0000000 S 1 - 1 0.71857981187 1.0000000 +1 0.71857981187 1.0000000 S 1 - 1 0.16433138409 1.0000000 +1 0.16433138409 1.0000000 S 1 - 1 0.76794158768E-01 1.0000000 +1 0.76794158768E-01 1.0000000 S 1 - 1 0.34377199848E-01 1.0000000 +1 0.34377199848E-01 1.0000000 P 4 - 1 14.107678180 0.70307291426E-01 - 2 8.2750040714 -0.26474818030 - 3 2.2507338323 0.47494851120 - 4 1.1914970238 0.46327020832 +1 14.107678180 0.70307291426E-01 +2 8.2750040714 -0.26474818030 +3 2.2507338323 0.47494851120 +4 1.1914970238 0.46327020832 P 1 - 1 0.66041257699 1.0000000 +1 0.66041257699 1.0000000 P 1 - 1 0.33804403770 1.0000000 +1 0.33804403770 1.0000000 P 1 - 1 0.96004037879E-01 1.0000000 +1 0.96004037879E-01 1.0000000 P 1 - 1 0.33681030012E-01 1.0000000 +1 0.33681030012E-01 1.0000000 D 4 - 1 35.689192548 0.44455913982E-02 - 2 9.3407971610 -0.39185351747E-01 - 3 3.5922659140 0.31235972097 - 4 1.7980676976 0.71163739606 +1 35.689192548 0.44455913982E-02 +2 9.3407971610 -0.39185351747E-01 +3 3.5922659140 0.31235972097 +4 1.7980676976 0.71163739606 D 1 - 1 0.84830057791 1.0000000 +1 0.84830057791 1.0000000 D 1 - 1 0.37846492753 1.0000000 +1 0.37846492753 1.0000000 D 1 - 1 0.15420101631 1.0000000 +1 0.15420101631 1.0000000 F 1 - 1 4.7689900 1.0000000 +1 4.7689900 1.0000000 F 1 - 1 1.5981300 1.0000000 +1 1.5981300 1.0000000 F 1 - 1 0.5355500 1.0000000 +1 0.5355500 1.0000000 G 1 - 1 1.7896000 1.0000000 +1 1.7896000 1.0000000 INDIUM S 9 - 1 8931.8400000 0.19000000000E-04 - 2 1352.2200000 0.13100000000E-03 - 3 303.39300000 0.47800000000E-03 - 4 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129.23300000 0.27900000000E-03 - 2 29.628400000 -0.61710000000E-02 - 3 18.521100000 0.46912000000E-01 - 4 8.2853600000 -0.23990400000 - 5 2.4993900000 0.42981100000 - 6 1.3221600000 0.48610100000 - 7 0.68870700000 0.22203700000 +1 129.23300000 0.27900000000E-03 +2 29.628400000 -0.61710000000E-02 +3 18.521100000 0.46912000000E-01 +4 8.2853600000 -0.23990400000 +5 2.4993900000 0.42981100000 +6 1.3221600000 0.48610100000 +7 0.68870700000 0.22203700000 P 3 - 1 13.248633034 -0.18203004609E-01 - 2 3.0240161259 0.31476939453 - 3 1.0805448379 0.71919648136 +1 13.248633034 -0.18203004609E-01 +2 3.0240161259 0.31476939453 +3 1.0805448379 0.71919648136 P 1 - 1 0.33353581509 1.0000000 +1 0.33353581509 1.0000000 P 1 - 1 0.15403760449 1.0000000 +1 0.15403760449 1.0000000 P 1 - 1 0.65770424632E-01 1.0000000 +1 0.65770424632E-01 1.0000000 P 1 - 1 0.27642180293E-01 1.0000000 +1 0.27642180293E-01 1.0000000 D 8 - 1 131.81131820 0.22281463414E-03 - 2 37.030875816 0.19331306797E-02 - 3 11.378665218 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0.14235585191E-03 - 2 95.553873651 0.11707875751E-02 - 3 35.451236301 0.58783160362E-02 - 4 13.153211283 -0.16764226287E-01 - 5 6.3847329564 0.11558421625 - 6 3.6968166410 0.30375919653 - 7 2.0976070364 0.36037726827 - 8 1.1951246616 0.24813434400 +1 315.66106865 0.14235585191E-03 +2 95.553873651 0.11707875751E-02 +3 35.451236301 0.58783160362E-02 +4 13.153211283 -0.16764226287E-01 +5 6.3847329564 0.11558421625 +6 3.6968166410 0.30375919653 +7 2.0976070364 0.36037726827 +8 1.1951246616 0.24813434400 D 1 - 1 0.68431725339 1.0000000 +1 0.68431725339 1.0000000 D 1 - 1 0.37710480204 1.0000000 +1 0.37710480204 1.0000000 D 1 - 1 0.16760000000 1.0000000 +1 0.16760000000 1.0000000 F 1 - 1 0.661900000 1.0000000 +1 7.2077391789 1.0000000 F 1 - 1 0.297900000 1.0000000 +1 2.4323000000 1.0000000 F 1 - 1 2.4323000000 1.0000000 +1 0.661900000 1.0000000 F 1 - 1 7.2077391789 1.0000000 +1 0.297900000 1.0000000 G 1 - 1 0.527800000 1.0000000 +1 0.527800000 1.0000000 CESIUM S 3 - 1 5.8684829520 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0.10800000000 1.0000000 +1 0.10800000000 1.0000000 P 1 - 1 0.45000000000E-01 1.0000000 +1 0.45000000000E-01 1.0000000 D 3 - 1 7.7352877672 0.83901798556E-01 - 2 6.0949443610 -0.17722258734 - 3 1.3871105497 0.55238259692 +1 7.7352877672 0.83901798556E-01 +2 6.0949443610 -0.17722258734 +3 1.3871105497 0.55238259692 D 1 - 1 0.62324027854 1.0000000 +1 0.62324027854 1.0000000 D 1 - 1 0.26517328547 1.0000000 +1 0.26517328547 1.0000000 D 1 - 1 0.10321096849 1.0000000 +1 0.10321096849 1.0000000 F 1 - 1 1.2406000 1.0000000 +1 1.2406000 1.0000000 F 1 - 1 0.4898900 1.0000000 +1 0.4898900 1.0000000 F 1 - 1 0.1934500 1.0000000 +1 0.1934500 1.0000000 G 1 - 1 0.6242200 1.0000000 +1 0.6242200 1.0000000 OSMIUM S 4 - 1 24.000000000 0.24559132972 - 2 18.204262749 -1.3020204925 - 3 14.048192487 1.9114896000 - 4 9.5166786954 -0.83098846799 +1 24.000000000 0.24559132972 +2 18.204262749 -1.3020204925 +3 14.048192487 1.9114896000 +4 9.5166786954 -0.83098846799 S 1 - 1 4.2529406042 1.0000000 +1 4.2529406042 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0.54645145370E-03 - 2 17.982092186 0.70498116717E-02 - 3 5.8900316564 -0.59711331046 - 4 5.6001503121 0.56517203927 - 5 2.4782622062 0.32344318344 - 6 1.3928750256 0.39511263456 - 7 0.78560551382 0.27094838862 +1 76.152584155 0.54645145370E-03 +2 17.982092186 0.70498116717E-02 +3 5.8900316564 -0.59711331046 +4 5.6001503121 0.56517203927 +5 2.4782622062 0.32344318344 +6 1.3928750256 0.39511263456 +7 0.78560551382 0.27094838862 D 1 - 1 0.44173978741 1.0000000 +1 0.44173978741 1.0000000 D 1 - 1 0.24984733563 1.0000000 +1 0.24984733563 1.0000000 D 1 - 1 0.12700000000 1.0000000 +1 0.12700000000 1.0000000 F 1 - 1 0.538900000 1.0000000 +1 3.0086421207 1.0000000 F 1 - 1 0.228700000 1.0000000 +1 1.4237200000 1.0000000 F 1 - 1 1.4237200000 1.0000000 +1 0.538900000 1.0000000 F 1 - 1 3.0086421207 1.0000000 +1 0.228700000 1.0000000 G 1 - 1 0.436300000 1.0000000 +1 0.436300000 1.0000000 RADON S 9 - 1 12715.6000000 0.47000000000E-04 - 2 1913.3000000 0.33800000000E-03 - 3 429.95600000 0.12800000000E-02 - 4 100.97800000 0.27820000000E-02 - 5 24.470800000 -0.10042100000 - 6 15.292200000 0.53982400000 - 7 9.5548300000 -0.57385600000 - 8 5.9666100000 -0.61000000000 - 9 2.3893900000 0.79325300000 +1 12715.6000000 0.47000000000E-04 +2 1913.3000000 0.33800000000E-03 +3 429.95600000 0.12800000000E-02 +4 100.97800000 0.27820000000E-02 +5 24.470800000 -0.10042100000 +6 15.292200000 0.53982400000 +7 9.5548300000 -0.57385600000 +8 5.9666100000 -0.61000000000 +9 2.3893900000 0.79325300000 S 3 - 1 17.195195341 0.16333005101 - 2 14.230303720 -0.27167744770 - 3 3.0760339153 0.52372666490 +1 17.195195341 0.16333005101 +2 14.230303720 -0.27167744770 +3 3.0760339153 0.52372666490 S 1 - 1 1.3276477516 1.0000000 +1 1.3276477516 1.0000000 S 1 - 1 0.69973866760 1.0000000 +1 0.69973866760 1.0000000 S 1 - 1 0.33174234887 1.0000000 +1 0.33174234887 1.0000000 S 1 - 1 0.16093431878 1.0000000 +1 0.16093431878 1.0000000 S 1 - 1 0.75883596172E-01 1.0000000 +1 0.75883596172E-01 1.0000000 P 7 - 1 131.70800000 0.58500000000E-03 - 2 21.401600000 -0.14438000000E-01 - 3 13.382600000 0.17009500000 - 4 8.3688000000 -0.42250400000 - 5 5.2294500000 -0.17190000000E-02 - 6 2.4768500000 0.60115800000 - 7 1.3018000000 0.49278000000 +1 131.70800000 0.58500000000E-03 +2 21.401600000 -0.14438000000E-01 +3 13.382600000 0.17009500000 +4 8.3688000000 -0.42250400000 +5 5.2294500000 -0.17190000000E-02 +6 2.4768500000 0.60115800000 +7 1.3018000000 0.49278000000 P 3 - 1 9.0768547920 -0.23950411879 - 2 8.3822367043 0.28554010268 - 3 0.70618692299 0.46017587936 +1 9.0768547920 -0.23950411879 +2 8.3822367043 0.28554010268 +3 0.70618692299 0.46017587936 P 1 - 1 0.64553860374 1.0000000 +1 0.64553860374 1.0000000 P 1 - 1 0.28380500916 1.0000000 +1 0.28380500916 1.0000000 P 1 - 1 0.13160518578 1.0000000 +1 0.13160518578 1.0000000 P 1 - 1 0.58958259826E-01 1.0000000 +1 0.58958259826E-01 1.0000000 D 8 - 1 183.73000000 0.12900000000E-03 - 2 54.689700000 0.94900000000E-03 - 3 16.425500000 0.10100000000E-01 - 4 7.3050000000 -0.87309000000E-01 - 5 4.2747700000 0.71452000000E-01 - 6 2.6114200000 0.29537800000 - 7 1.5667400000 0.35873100000 - 8 0.96097900000 0.25612000000 +1 183.73000000 0.12900000000E-03 +2 54.689700000 0.94900000000E-03 +3 16.425500000 0.10100000000E-01 +4 7.3050000000 -0.87309000000E-01 +5 4.2747700000 0.71452000000E-01 +6 2.6114200000 0.29537800000 +7 1.5667400000 0.35873100000 +8 0.96097900000 0.25612000000 D 1 - 1 0.59653500000 1.0000000 +1 0.59653500000 1.0000000 D 1 - 1 0.34202800000 1.0000000 +1 0.34202800000 1.0000000 D 1 - 1 0.15160000000 1.0000000 +1 0.15160000000 1.0000000 F 1 - 1 0.594000000 1.0000000 +1 3.2498641894 1.0000000 F 1 - 1 0.268400000 1.0000000 +1 1.5556400000 1.0000000 F 1 - 1 1.5556400000 1.0000000 +1 0.594000000 1.0000000 F 1 - 1 3.2498641894 1.0000000 +1 0.268400000 1.0000000 G 1 - 1 0.476300000 1.0000000 - +1 0.476300000 1.0000000 +$END +$ECP +RB-ECP GEN 28 3 +1 ----- f-ul potential ----- + -12.3169000 2 3.8431140 +3 ----- s-f potential ----- + 89.5001980 2 5.0365510 + 0.4937610 2 1.9708490 + 12.3169000 2 3.8431140 +3 ----- p-f potential ----- + 58.5689740 2 4.2583410 + 0.4317910 2 1.4707090 + 12.3169000 2 3.8431140 +3 ----- d-f potential ----- + 26.2248980 2 3.0231270 + 0.9628390 2 0.6503830 + 12.3169000 2 3.8431140 +SR-ECP GEN 28 3 +1 ----- f-ul potential ----- + -15.8059920 2 4.6339750 +3 ----- s-f potential ----- + 135.4794300 2 7.4000740 + 17.5344630 2 3.6063790 + 15.8059920 2 4.6339750 +3 ----- p-f potential ----- + 88.3597090 2 6.4848680 + 15.3943720 2 3.2880530 + 15.8059920 2 4.6339750 +3 ----- d-f potential ----- + 29.8889870 2 4.6228410 + 6.6594140 2 2.2469040 + 15.8059920 2 4.6339750 +Y-ECP GEN 28 3 +2 ----- f-ul potential ----- + -19.12219811 2 6.5842120 + -2.43637543 2 3.2921060 +4 ----- s-f potential ----- + 135.15384412 2 7.4880494 + 15.55244130 2 3.7440247 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- p-f potential ----- + 87.78499167 2 6.4453772 + 11.56406599 2 3.2226886 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- d-f potential ----- + 29.70100072 2 4.6584472 + 5.53996847 2 2.3292236 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +ZR-ECP GEN 28 3 +2 ----- f-ul potential ----- + -21.09377605 2 7.5400000 + -3.08069427 2 3.7700000 +4 ----- s-f potential ----- + 150.26759106 2 8.2000000 + 18.97621650 2 4.0897278 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- p-f potential ----- + 99.62212372 2 7.1100000 + 14.16873329 2 3.5967980 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- d-f potential ----- + 35.04512355 2 5.3500000 + 6.11125948 2 2.4918215 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +NB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -22.92954996 2 8.4900000 + -3.66630986 2 4.2500000 +4 ----- s-f potential ----- + 165.17914349 2 8.9000000 + 21.99297437 2 4.4300000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- p-f potential ----- + 111.79441445 2 7.7700000 + 16.63348326 2 3.9600000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- d-f potential ----- + 38.11224880 2 6.0500000 + 8.03916727 2 2.8400000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +MO-ECP GEN 28 3 +2 ----- f-ul potential ----- + -24.80517707 2 9.4500000 + -4.15378155 2 4.7200000 +4 ----- s-f potential ----- + 180.10310850 2 9.7145938 + 24.99722791 2 4.6805004 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- p-f potential ----- + 123.77275231 2 8.1421366 + 19.53022800 2 4.6259863 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- d-f potential ----- + 48.37502229 2 6.6184148 + 8.89205274 2 3.2487516 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +TC-ECP GEN 28 3 +2 ----- f-ul potential ----- + -26.56244747 2 10.4000000 + -4.58568054 2 5.2000000 +4 ----- s-f potential ----- + 195.15916591 2 10.4223462 + 28.09260333 2 5.0365160 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- p-f potential ----- + 135.28456622 2 8.9504494 + 21.80650430 2 4.8544394 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- d-f potential ----- + 54.32972942 2 6.9456968 + 11.15506795 2 3.9705849 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +RU-ECP GEN 28 3 +2 ----- f-ul potential ----- + -28.34061627 2 11.3600000 + -4.94462923 2 5.6800000 +4 ----- s-f potential ----- + 209.82297122 2 11.1052693 + 30.65472642 2 5.4147454 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- p-f potential ----- + 146.33618228 2 9.7712707 + 24.12787723 2 5.0739908 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- d-f potential ----- + 67.51589667 2 7.6714231 + 9.87010415 2 4.1365647 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +RH-ECP GEN 28 3 +2 ----- f-ul potential ----- + -30.09345572 2 12.3100000 + -5.21848192 2 6.1600000 +4 ----- s-f potential ----- + 225.34775353 2 11.7200000 + 32.82318898 2 5.8200000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- p-f potential ----- + 158.70941159 2 10.4200000 + 26.44410049 2 5.4500000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- d-f potential ----- + 62.75862572 2 8.8200000 + 10.97871947 2 3.8700000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +PD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -31.92955431 2 13.2700000 + -5.39821694 2 6.6300000 +4 ----- s-f potential ----- + 240.22904033 2 12.4300000 + 35.17194347 2 6.1707594 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- p-f potential ----- + 170.41727605 2 11.0800000 + 28.47213287 2 5.8295541 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- d-f potential ----- + 69.01384488 2 9.5100000 + 11.75086158 2 4.1397811 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +AG-ECP GEN 28 3 +2 ----- f-ul potential ----- + -33.68992012 2 14.2200000 + -5.53112021 2 7.1100000 +4 ----- s-f potential ----- + 255.13936452 2 13.1300000 + 36.86612154 2 6.5100000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- p-f potential ----- + 182.18186871 2 11.7400000 + 30.35775148 2 6.2000000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- d-f potential ----- + 73.71926087 2 10.2100000 + 12.50211712 2 4.3800000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +CD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -35.47662555 2 15.1847957 + -5.61767685 2 7.5923978 +4 ----- s-f potential ----- + 270.00948324 2 13.8358689 + 38.76730798 2 6.8572704 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- p-f potential ----- + 193.82962939 2 12.4049710 + 31.89652523 2 6.5677995 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- d-f potential ----- + 79.19364700 2 10.8969253 + 13.23082674 2 4.6411649 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +IN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -13.72807800 2 12.53905600 + -18.20686600 2 12.55256100 +4 ----- s-f potential ----- + 281.12235000 2 15.39282200 + 61.90147000 2 8.05586400 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- p-f potential ----- + 67.46215400 2 13.92867200 + 134.94925000 2 13.34723400 + 14.74614000 2 7.61413200 + 29.63926200 2 7.31836500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- d-f potential ----- + 35.49325400 2 14.03471500 + 53.17877300 2 14.51161600 + 9.17728100 2 5.55055000 + 12.39241000 2 5.05941500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +SN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -12.57633300 2 12.28234800 + -16.59594400 2 12.27215000 +4 ----- s-f potential ----- + 279.98868200 2 17.42041400 + 62.37781000 2 7.63115500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- p-f potential ----- + 66.16252300 2 16.13102400 + 132.17439600 2 15.62807700 + 16.33941700 2 7.32560800 + 32.48895900 2 6.94251900 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- d-f potential ----- + 36.38744100 2 15.51497600 + 54.50784100 2 15.18816000 + 8.69682300 2 5.45602400 + 12.84020800 2 5.36310500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +SB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.36680100 2 14.44497800 + -20.29613800 2 14.44929500 +4 ----- s-f potential ----- + 281.07158100 2 16.33086500 + 61.71660400 2 8.55654200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- p-f potential ----- + 67.45738000 2 14.47033700 + 134.93350300 2 13.81619400 + 14.71634400 2 8.42492400 + 29.51851200 2 8.09272800 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- d-f potential ----- + 35.44781500 2 14.88633100 + 53.14346600 2 15.14631900 + 9.17922300 2 5.90826700 + 13.24025300 2 5.59432200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +TE-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.74545000 2 15.20616800 + -20.74244800 2 15.20170200 +4 ----- s-f potential ----- + 281.04584300 2 16.81447300 + 61.62065600 2 8.79352600 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- p-f potential ----- + 67.44946400 2 14.87780100 + 134.90430400 2 14.26973100 + 14.68954700 2 8.72443500 + 29.41506300 2 8.29151500 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- d-f potential ----- + 35.43205700 2 15.20500800 + 53.13568700 2 15.22584800 + 9.06980200 2 6.07176900 + 13.12230400 2 5.80476000 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +I-ECP GEN 28 3 +4 ----- f-ul potential ----- + -21.84204000 2 19.45860900 + -28.46819100 2 19.34926000 + -0.24371300 2 4.82376700 + -0.32080400 2 4.88431500 +7 ----- s-f potential ----- + 49.99429300 2 40.01583500 + 281.02531700 2 17.42974700 + 61.57332600 2 9.00548400 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +8 ----- p-f potential ----- + 67.44284100 2 15.35546600 + 134.88113700 2 14.97183300 + 14.67505100 2 8.96016400 + 29.37566600 2 8.25909600 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +10 ----- d-f potential ----- + 35.43952900 2 15.06890800 + 53.17605700 2 14.55532200 + 9.06719500 2 6.71864700 + 13.20693700 2 6.45639300 + 0.08933500 2 1.19177900 + 0.05238000 2 1.29115700 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +XE-ECP GEN 28 3 +4 ----- f-ul potential ----- + -23.08929500 2 20.88155700 + -30.07447500 2 20.78344300 + -0.28822700 2 5.25338900 + -0.38692400 2 5.36118800 +7 ----- s-f potential ----- + 49.99796200 2 40.00518400 + 281.01330300 2 17.81221400 + 61.53825500 2 9.30415000 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +8 ----- p-f potential ----- + 67.43914200 2 15.70177200 + 134.87471100 2 15.25860800 + 14.66330000 2 9.29218400 + 29.35473000 2 8.55900300 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +10 ----- d-f potential ----- + 35.43690800 2 15.18560000 + 53.19577200 2 14.28450000 + 9.04623200 2 7.12188900 + 13.22368100 2 6.99196300 + 0.08485300 2 0.62394600 + 0.04415500 2 0.64728400 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +CS-ECP GEN 46 3 +1 ----- f-ul potential ----- + -28.8843090 2 3.1232690 +3 ----- s-f potential ----- + 84.5477300 2 4.0797500 + 16.6541730 2 2.4174060 + 28.8843090 2 3.1232690 +3 ----- p-f potential ----- + 157.0490590 2 5.5140800 + 26.4233070 2 2.1603160 + 28.8843090 2 3.1232690 +3 ----- d-f potential ----- + 13.1727530 2 1.8074100 + 3.3428330 2 0.8581820 + 28.8843090 2 3.1232690 +BA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -33.4731740 2 3.5894650 +3 ----- s-f potential ----- + 427.8458160 2 9.5269860 + 204.4175300 2 4.4875100 + 33.4731740 2 3.5894650 +3 ----- p-f potential ----- + 293.6058640 2 8.3159300 + 294.1933160 2 4.2922170 + 33.4731740 2 3.5894650 +3 ----- d-f potential ----- + 112.5504020 2 5.9161080 + 181.7826210 2 2.8748420 + 33.4731740 2 3.5894650 +LA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -36.0100160 2 4.0286000 +3 ----- s-f potential ----- + 91.9321770 2 3.3099000 + -3.7887640 2 1.6550000 + 36.0100160 2 4.0286000 +3 ----- p-f potential ----- + 63.7594860 2 2.8368000 + -0.6479580 2 1.4184000 + 36.0100160 2 4.0286000 +3 ----- d-f potential ----- + 36.1161730 2 2.0213000 + 0.2191140 2 1.0107000 + 36.0100160 2 4.0286000 +CE-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 580.08345700 2 20.13782900 +1 ----- p-h potential ----- + 310.30283300 2 15.99848200 +1 ----- d-h potential ----- + 167.81394400 2 14.97418700 +1 ----- f-h potential ----- + -49.39022900 2 23.40245500 +1 ----- g-h potential ----- + -21.33187900 2 16.57055300 +PR-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 577.57312200 2 20.76627800 +1 ----- p-h potential ----- + 295.78584600 2 16.07844800 +1 ----- d-h potential ----- + 150.86705500 2 14.70508900 +1 ----- f-h potential ----- + -48.73676600 2 23.37896900 +1 ----- g-h potential ----- + -22.32948800 2 17.44713800 +ND-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 574.37098000 2 21.35226700 +1 ----- p-h potential ----- + 280.94644000 2 16.11926500 +1 ----- d-h potential ----- + 138.67062700 2 14.49410300 +1 ----- f-h potential ----- + -47.52266800 2 23.18386000 +1 ----- g-h potential ----- + -23.34458700 2 18.34417400 +PM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 575.39574900 2 21.94286500 +1 ----- p-h potential ----- + 281.70451400 2 16.55516100 +1 ----- d-h potential ----- + 123.52473700 2 13.96030800 +1 ----- f-h potential ----- + -50.74151100 2 24.03354600 +1 ----- g-h potential ----- + -24.37251000 2 19.26024500 +SM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 572.98533200 2 22.34447100 +1 ----- p-h potential ----- + 272.35914500 2 16.69459000 +1 ----- d-h potential ----- + 115.29390000 2 13.72770500 +1 ----- f-h potential ----- + -51.10839200 2 24.05909200 +1 ----- g-h potential ----- + -25.42188500 2 20.19724900 +EU-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 607.65933100 2 23.47138400 +1 ----- p-h potential ----- + 264.38547600 2 16.77247900 +1 ----- d-h potential ----- + 115.38137500 2 13.98134300 +1 ----- f-h potential ----- + -49.40079400 2 23.96288800 +1 ----- g-h potential ----- + -26.74827300 2 21.23245800 +GD-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 637.20086900 2 24.60215100 +1 ----- p-h potential ----- + 261.68960100 2 16.88925000 +1 ----- d-h potential ----- + 106.85653300 2 13.64335800 +1 ----- f-h potential ----- + -50.68359000 2 24.12691700 +1 ----- g-h potential ----- + -27.57963000 2 22.13188700 +TB-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 668.59715500 2 24.95295600 +1 ----- p-h potential ----- + 266.98047500 2 17.61089900 +1 ----- d-h potential ----- + 97.50659600 2 12.97600900 +1 ----- f-h potential ----- + -52.17575700 2 24.24886900 +1 ----- g-h potential ----- + -28.69426800 2 23.13067200 +DY-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 705.67122100 2 26.42958600 +1 ----- p-h potential ----- + 254.86698900 2 17.31703400 +1 ----- d-h potential ----- + 95.04518700 2 12.91359900 +1 ----- f-h potential ----- + -54.57409300 2 24.90787800 +1 ----- g-h potential ----- + -29.82827700 2 24.14875300 +HO-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 755.70313600 2 28.39725700 +1 ----- p-h potential ----- + 253.55199800 2 17.43863300 +1 ----- d-h potential ----- + 89.63567700 2 12.43421200 +1 ----- f-h potential ----- + -55.48203600 2 25.38701000 +1 ----- g-h potential ----- + -30.99112500 2 25.18850100 +ER-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 800.95287600 2 29.79859200 +1 ----- p-h potential ----- + 262.01986900 2 18.11423700 +1 ----- d-h potential ----- + 80.17055200 2 11.36958700 +1 ----- f-h potential ----- + -42.33628500 2 21.82123300 +1 ----- g-h potential ----- + -32.18527800 2 26.25073500 +TM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 845.51074300 2 31.14412200 +1 ----- p-h potential ----- + 258.58523900 2 18.09235300 +1 ----- d-h potential ----- + 80.72905900 2 11.46915900 +1 ----- f-h potential ----- + -48.70126600 2 23.60554400 +1 ----- g-h potential ----- + -33.39549600 2 27.32978100 +YB-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 891.01377700 2 32.42448400 +1 ----- p-h potential ----- + 264.03695300 2 18.65623200 +1 ----- d-h potential ----- + 73.92391900 2 10.49022200 +1 ----- f-h potential ----- + -39.59217300 2 20.77418300 +1 ----- g-h potential ----- + -34.63863800 2 28.43102800 +LU-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 989.99558400 2 35.16209700 +1 ----- p-h potential ----- + 278.86565200 2 19.46440200 +1 ----- d-h potential ----- + 71.00917800 2 10.00686500 +1 ----- f-h potential ----- + -47.40589000 2 23.51793200 +1 ----- g-h potential ----- + -35.55714600 2 29.41223800 +HF-ECP GEN 60 3 +1 ----- f-ul potential ----- + 10.04672251 2 1.78576984 +3 ----- s-f potential ----- + 1499.28471073 2 14.76995900 + 40.28210136 2 7.38497940 + -10.04672251 2 1.78576984 +3 ----- p-f potential ----- + 397.73300533 2 9.84948950 + 19.31640586 2 4.92474450 + -10.04672251 2 1.78576984 +3 ----- d-f potential ----- + 101.32980526 2 6.09675640 + 5.87343821 2 3.04837820 + -10.04672251 2 1.78576984 +TA-ECP GEN 60 3 +1 ----- f-ul potential ----- + 12.01796094 2 2.01788111 +3 ----- s-f potential ----- + 1345.88064703 2 14.54640770 + 36.76680620 2 7.27320380 + -12.01796094 2 2.01788111 +3 ----- p-f potential ----- + 378.42530145 2 9.93556529 + 22.29309086 2 4.96778243 + -12.01796094 2 2.01788111 +3 ----- d-f potential ----- + 104.88395571 2 6.34737691 + 8.75584805 2 3.17368846 + -12.01796094 2 2.01788111 +W-ECP GEN 60 3 +1 ----- f-ul potential ----- + 14.15257947 2 2.25888846 +3 ----- s-f potential ----- + 1192.39588226 2 14.32285640 + 32.52293315 2 7.16142810 + -14.15257947 2 2.25888846 +3 ----- p-f potential ----- + 359.03196711 2 10.02164110 + 24.03038019 2 5.01082040 + -14.15257947 2 2.25888846 +3 ----- d-f potential ----- + 108.30134897 2 6.59799743 + 10.98252827 2 3.29899871 + -14.15257947 2 2.25888846 +RE-ECP GEN 60 3 +1 ----- f-ul potential ----- + 16.44985227 2 2.50865059 +3 ----- s-f potential ----- + 1038.95157226 2 14.09930510 + 29.56173830 2 7.04965250 + -16.44985227 2 2.50865059 +3 ----- p-f potential ----- + 339.54350965 2 10.10771690 + 24.91369646 2 5.05385830 + -16.44985227 2 2.50865059 +3 ----- d-f potential ----- + 111.69965275 2 6.84861794 + 12.62432927 2 3.42430897 + -16.44985227 2 2.50865059 +OS-ECP GEN 60 3 +1 ----- f-ul potential ----- + 18.90945701 2 2.76707510 +3 ----- s-f potential ----- + 885.40571914 2 13.87575390 + 25.96704014 2 6.93787690 + -18.90945701 2 2.76707510 +3 ----- p-f potential ----- + 320.08390185 2 10.19379260 + 26.14876493 2 5.09689620 + -18.90945701 2 2.76707510 +3 ----- d-f potential ----- + 115.04484313 2 7.09923846 + 13.62257457 2 3.54961923 + -18.90945701 2 2.76707510 +IR-ECP GEN 60 3 +1 ----- f-ul potential ----- + 21.53103107 2 3.03407192 +3 ----- s-f potential ----- + 732.26919978 2 13.65220260 + 26.48472087 2 6.82610130 + -21.53103107 2 3.03407192 +3 ----- p-f potential ----- + 299.48947357 2 10.27986840 + 26.46623354 2 5.13993410 + -21.53103107 2 3.03407192 +3 ----- d-f potential ----- + 124.45759451 2 7.34985897 + 14.03599518 2 3.67492949 + -21.53103107 2 3.03407192 +PT-ECP GEN 60 3 +1 ----- f-ul potential ----- + 24.31437573 2 3.30956857 +3 ----- s-f potential ----- + 579.22386092 2 13.42865130 + 29.66949062 2 6.71432560 + -24.31437573 2 3.30956857 +3 ----- p-f potential ----- + 280.86077422 2 10.36594420 + 26.74538204 2 5.18297210 + -24.31437573 2 3.30956857 +3 ----- d-f potential ----- + 120.39644429 2 7.60047949 + 15.81092058 2 3.80023974 + -24.31437573 2 3.30956857 +AU-ECP GEN 60 3 +2 ----- f-ul potential ----- + 30.49008890 2 4.78982000 + 5.17107381 2 2.39491000 +4 ----- s-f potential ----- + 426.84667920 2 13.20510000 + 37.00708285 2 6.60255000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- p-f potential ----- + 261.19958038 2 10.45202000 + 26.96249604 2 5.22601000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- d-f potential ----- + 124.79066561 2 7.85110000 + 16.30072573 2 3.92555000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +HG-ECP GEN 60 3 +1 ----- f-ul potential ----- + 30.36499643 2 3.88579112 +3 ----- s-f potential ----- + 275.73721174 2 12.98154870 + 49.08921249 2 6.49077440 + -30.36499643 2 3.88579112 +3 ----- p-f potential ----- + 241.54007398 2 10.53809580 + 27.39659081 2 5.26904790 + -30.36499643 2 3.88579112 +3 ----- d-f potential ----- + 127.86700761 2 8.10172051 + 16.60831151 2 4.05086026 + -30.36499643 2 3.88579112 +TL-ECP GEN 60 3 +4 ----- f-ul potential ----- + 15.82548800 2 5.62639900 + 21.10402100 2 5.54895200 + 2.91512700 2 2.87494600 + 3.89690300 2 2.82145100 +6 ----- s-f potential ----- + 281.28466300 2 12.16780500 + 62.43425100 2 8.29490900 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- p-f potential ----- + 4.63340800 2 7.15149200 + 9.34175600 2 5.17286500 + 72.29925300 2 9.89107200 + 144.55803700 2 9.00339100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- d-f potential ----- + 35.94303900 2 7.13021800 + 53.90959300 2 6.92690600 + 10.38193900 2 5.41757000 + 15.58382200 2 5.13868100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +PB-ECP GEN 60 3 +2 ----- f-ul potential ----- + 12.20989200 2 3.88751200 + 16.19029100 2 3.81196300 +4 ----- s-f potential ----- + 281.28549900 2 12.29630300 + 62.52021700 2 8.63263400 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- p-f potential ----- + 72.27689700 2 10.24179000 + 144.59108300 2 8.92417600 + 4.75869300 2 6.58134200 + 9.94062100 2 6.25540300 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- d-f potential ----- + 35.84850700 2 7.75433600 + 53.72434200 2 7.72028100 + 10.11525600 2 4.97026400 + 14.83373100 2 4.56378900 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +BI-ECP GEN 60 3 +2 ----- f-ul potential ----- + 13.71338300 2 4.21454600 + 18.19430800 2 4.13340000 +4 ----- s-f potential ----- + 283.26422700 2 13.04309000 + 62.47195900 2 8.22168200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- p-f potential ----- + 72.00149900 2 10.46777700 + 144.00227700 2 9.11890100 + 5.00794500 2 6.75479100 + 9.99155000 2 6.25259200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- d-f potential ----- + 36.39625900 2 8.08147400 + 54.59766400 2 7.89059500 + 9.98429400 2 4.95555600 + 14.98148500 2 4.70455900 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +PO-ECP GEN 60 3 +4 ----- f-ul potential ----- + 17.42829500 2 5.01327000 + 23.38035300 2 4.98464000 + 0.16339200 2 1.32676000 + 0.32456600 2 1.52875800 +6 ----- s-f potential ----- + 283.24470600 2 13.27722700 + 62.39646100 2 8.39951800 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- p-f potential ----- + 71.99171600 2 10.66568200 + 143.97187100 2 9.28375300 + 4.94961500 2 6.87274900 + 9.74049900 2 6.32615000 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- d-f potential ----- + 36.37838300 2 8.21486600 + 54.56271500 2 8.00869600 + 9.88949900 2 5.05522700 + 14.69387700 2 4.78255300 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +AT-ECP GEN 60 3 +4 ----- f-ul potential ----- + 19.87019800 2 5.81216300 + 26.41645200 2 5.75371500 + 0.99497000 2 2.51347200 + 1.49070100 2 2.53626100 +7 ----- s-f potential ----- + 49.95715800 2 30.20083200 + 283.21037100 2 13.61230600 + 62.28105200 2 8.52934000 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- p-f potential ----- + 71.98237100 2 10.85406500 + 143.90353200 2 9.46822900 + 4.87175900 2 7.03111400 + 8.98305900 2 6.14385800 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- d-f potential ----- + 36.36323700 2 8.31351500 + 54.54897000 2 7.99896500 + 9.77628500 2 5.17996600 + 14.26475500 2 4.94222600 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +RN-ECP GEN 60 3 +4 ----- f-ul potential ----- + 21.79729000 2 6.34857100 + 28.94680500 2 6.29594900 + 1.44736500 2 2.88211800 + 2.17796400 2 2.90804800 +7 ----- s-f potential ----- + 49.96555100 2 30.15124200 + 283.07000000 2 14.52124100 + 62.00287000 2 8.05203800 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- p-f potential ----- + 71.96911900 2 11.00994200 + 143.86055900 2 9.61762500 + 4.71476100 2 7.33600800 + 9.01306500 2 6.40625300 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- d-f potential ----- + 36.36836500 2 8.36922000 + 54.55176100 2 8.11697500 + 9.63448700 2 5.35365600 + 14.38790200 2 5.09721200 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +$END diff --git a/data/basis/def2-qzvpd b/data/basis/def2-qzvpd index d9bb607a..a3c2026e 100644 --- a/data/basis/def2-qzvpd +++ b/data/basis/def2-qzvpd @@ -1,4568 +1,5333 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: def2-QZVPD +! Description: def2-QZVPD +! Role: orbital +! Version: 1 (Data from Turbomole 7.3) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN S 4 - 1 190.69169000 0.70815167000E-03 - 2 28.605532000 0.54678827000E-02 - 3 6.5095943000 0.27966605000E-01 - 4 1.8412455000 0.10764538000 +1 190.6916900 0.70815167E-03 +2 28.6055320 0.54678827E-02 +3 6.5095943 0.27966605E-01 +4 1.8412455 0.10764538 S 1 - 1 0.59853725000 1.0000000 +1 0.59853725 1.0000000 S 1 - 1 0.21397624000 1.0000000 +1 0.21397624 1.0000000 S 1 - 1 0.80316286000E-01 1.0000000 +1 0.80316286E-01 1.0000000 P 1 - 1 2.2920000000 1.0000000 +1 2.29200000 1.0000000 P 1 - 1 0.83800000000 1.0000000 +1 0.83800000 1.0000000 P 1 - 1 0.29200000000 1.0000000 +1 0.29200000 1.0000000 P 1 - 1 0.84063199228E-01 1.0000000 +1 0.84063199228E-01 1.0000000 D 1 - 1 2.0620000000 1.0000000 +1 2.06200000 1.0000000 D 1 - 1 0.66200000000 1.0000000 +1 0.66200000 1.0000000 F 1 - 1 1.3970000000 1.0000000 +1 1.39700000 1.0000000 HELIUM S 5 - 1 1144.6470809 0.35861578618E-03 - 2 171.64596667 0.27725434466E-02 - 3 39.066056254 0.14241892216E-01 - 4 11.051401989 0.55457352277E-01 - 5 3.5725574473 0.16170511810 +1 1144.6470809 0.35861578618E-03 +2 171.64596667 0.27725434466E-02 +3 39.066056254 0.14241892216E-01 +4 11.051401989 0.55457352277E-01 +5 3.5725574473 0.16170511810 S 1 - 1 1.2429415962 1.0000000 +1 1.2429415962 .33177883833 S 1 - 1 0.44807668730 1.0000000 +1 0.44807668730 .42014033068 S 1 - 1 0.16411579128 1.0000000 +1 0.16411579128 .18652273014 P 1 - 1 5.9940000000 1.0000000 +1 5.99400000 1.0000000 P 1 - 1 1.7450000000 1.0000000 +1 1.74500000 1.0000000 P 1 - 1 0.56000000000 1.0000000 +1 0.56000000 1.0000000 P 1 - 1 0.16298923122 1.0000000 +1 0.16298923122 1.0000000 D 1 - 1 4.2990000000 1.0000000 +1 4.29900000 1.0000000 D 1 - 1 1.2230000000 1.0000000 +1 1.22300000 1.0000000 F 1 - 1 2.6800000000 1.0000000 +1 2.68000000 1.0000000 LITHIUM S 9 - 1 14853.9770850 0.42711388815E-04 - 2 2225.2236477 0.33235310800E-03 - 3 504.88739008 0.17518436649E-02 - 4 142.45847548 0.73477995850E-02 - 5 46.315599580 0.25899837683E-01 - 6 16.655335474 0.76670682431E-01 - 7 6.4331186199 0.18276075765 - 8 2.6027043858 0.32655434038 - 9 1.0897245405 0.37000429828 +1 14853.9770850 0.42711388815E-04 +2 2225.2236477 0.33235310800E-03 +3 504.88739008 0.17518436649E-02 +4 142.45847548 0.73477995850E-02 +5 46.315599580 0.25899837683E-01 +6 16.655335474 0.76670682431E-01 +7 6.4331186199 0.18276075765 +8 2.6027043858 0.32655434038 +9 1.0897245405 0.37000429828 S 2 - 1 4.4236595971 0.11120987921 - 2 1.2356394990 0.79987335862 +1 4.4236595971 0.11120987921 +2 1.2356394990 0.79987335862 S 1 - 1 0.46067470602 1.0000000 +1 0.46067470602 1.0000000 S 1 - 1 0.96617166955E-01 1.0000000 +1 0.96617166955E-01 1.0000000 S 1 - 1 0.45915452296E-01 1.0000000 +1 0.45915452296E-01 1.0000000 S 1 - 1 0.21140048730E-01 1.0000000 +1 0.21140048730E-01 1.0000000 P 3 - 1 3.2605109206 0.86504749023E-02 - 2 0.65003043115 0.47614123736E-01 - 3 0.16941671073 0.21001138000 +1 3.2605109206 0.86504749023E-02 +2 0.65003043115 0.47614123736E-01 +3 0.16941671073 0.21001138000 P 1 - 1 0.55732343767E-01 1.0000000 +1 3.3270000 1.0000000 P 1 - 1 0.20489959241E-01 1.0000000 +1 0.55732343767E-01 1.0000000 P 1 - 1 3.3270000000 1.0000000 +1 0.20489959241E-01 1.0000000 D 1 - 1 0.23000000000 1.0000000 +1 0.2300000 1.0000000 D 1 - 1 0.75700000000E-01 1.0000000 +1 0.0757000 1.0000000 F 1 - 1 0.13500000000 1.0000000 +1 0.1350000 1.0000000 BERYLLIUM S 8 - 1 29646.7044070 0.37943320869E-04 - 2 4428.7614354 0.29605352634E-03 - 3 1005.4701332 0.15572477356E-02 - 4 284.15339578 0.65323195769E-02 - 5 92.504356461 0.23116861005E-01 - 6 33.311016058 0.69458515249E-01 - 7 12.911553314 0.17014371331 - 8 5.2665497361 0.31682711374 +1 29646.7044070 0.37943320869E-04 +2 4428.7614354 0.29605352634E-03 +3 1005.4701332 0.15572477356E-02 +4 284.15339578 0.65323195769E-02 +5 92.504356461 0.23116861005E-01 +6 33.311016058 0.69458515249E-01 +7 12.911553314 0.17014371331 +8 5.2665497361 0.31682711374 S 2 - 1 22.995386380 0.81791122747E-01 - 2 6.6236354176 0.80000038023 +1 22.995386380 0.81791122747E-01 +2 6.6236354176 0.80000038023 S 1 - 1 2.2289595003 1.0000000 +1 2.2289595003 1.0000000 S 1 - 1 0.95302433451 1.0000000 +1 0.95302433451 1.0000000 S 1 - 1 0.24651602436 1.0000000 +1 0.24651602436 1.0000000 S 1 - 1 0.10153895315 1.0000000 +1 0.10153895315 1.0000000 S 1 - 1 0.41551374604E-01 1.0000000 +1 0.41551374604E-01 1.0000000 P 4 - 1 14.099789445 0.38508871145E-02 - 2 3.1803188482 0.24152380771E-01 - 3 0.90489220496 0.97926925156E-01 - 4 0.30411585508 0.29470380030 +1 14.099789445 0.38508871145E-02 +2 3.1803188482 0.24152380771E-01 +3 0.90489220496 0.97926925156E-01 +4 0.30411585508 0.29470380030 P 1 - 1 0.11302606657 1.0000000 +1 6.4000000 1.0000000 P 1 - 1 0.42831733691E-01 1.0000000 +1 0.11302606657 1.0000000 P 1 - 1 6.4000000000 1.0000000 +1 0.42831733691E-01 1.0000000 D 1 - 1 0.36000000000 1.0000000 +1 0.3600000 1.0000000 D 1 - 1 0.90000000000E-01 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1.0000000 S 1 - 1 0.71596696319E-01 1.0000000 +1 0.71596696319E-01 1.0000000 S 1 - 1 0.29941402533E-01 1.0000000 +1 0.29941402533E-01 1.0000000 P 5 - 1 72.240462760 0.86539170411E-03 - 2 16.807707208 0.68762067365E-02 - 3 5.2259410747 0.30976687148E-01 - 4 1.8508350671 0.10432357913 - 5 0.72206782663 0.26164137577 +1 72.240462760 0.86539170411E-03 +2 16.807707208 0.68762067365E-02 +3 5.2259410747 0.30976687148E-01 +4 1.8508350671 0.10432357913 +5 0.72206782663 0.26164137577 P 1 - 1 0.29491018056 1.0000000 +1 0.29491018056 1.0000000 P 1 - 1 0.12201141839 1.0000000 +1 0.12201141839 1.0000000 P 1 - 1 0.49865393625E-01 1.0000000 +1 0.49865393625E-01 1.0000000 D 1 - 1 1.1100000000 1.0000000 +1 1.11000000 1.0000000 D 1 - 1 0.40200000000 1.0000000 +1 0.40200000 1.0000000 D 1 - 1 0.14500000000 1.0000000 +1 0.14500000 1.0000000 D 1 - 1 0.50896593879E-01 1.0000000 +1 0.50896593879E-01 1.0000000 F 1 - 1 0.88200000000 1.0000000 +1 0.88200000 1.0000000 F 1 - 1 0.31100000000 1.0000000 +1 0.31100000 1.0000000 G 1 - 1 0.67300000000 1.0000000 +1 0.67300000 1.0000000 CARBON S 8 - 1 67025.0710290 0.38736308501E-04 - 2 10039.9865380 0.30107917575E-03 - 3 2284.9316911 0.15787918095E-02 - 4 647.14122130 0.66087087195E-02 - 5 211.09472335 0.23367123250E-01 - 6 76.177643862 0.70420716898E-01 - 7 29.633839163 0.17360344953 - 8 12.187785081 0.32292305648 +1 67025.0710290 0.38736308501E-04 +2 10039.9865380 0.30107917575E-03 +3 2284.9316911 0.15787918095E-02 +4 647.14122130 0.66087087195E-02 +5 211.09472335 0.23367123250E-01 +6 76.177643862 0.70420716898E-01 +7 29.633839163 0.17360344953 +8 12.187785081 0.32292305648 S 2 - 1 53.026006299 0.74897404492E-01 - 2 15.258502776 0.76136220983 +1 53.026006299 0.74897404492E-01 +2 15.258502776 0.76136220983 S 1 - 1 5.2403957464 1.0000000 +1 5.2403957464 1.0000000 S 1 - 1 2.2905022379 1.0000000 +1 2.2905022379 1.0000000 S 1 - 1 0.69673283006 1.0000000 +1 0.69673283006 1.0000000 S 1 - 1 0.27599337363 1.0000000 +1 0.27599337363 1.0000000 S 1 - 1 0.10739884389 1.0000000 +1 0.10739884389 1.0000000 S 1 - 1 0.44981404899E-01 1.0000000 +1 0.44981404899E-01 1.0000000 P 5 - 1 105.12555082 0.84647553844E-03 - 2 24.884461066 0.66274038534E-02 - 3 7.8637230826 0.30120390419E-01 - 4 2.8407001835 0.99951435476E-01 - 5 1.1227137335 0.23826299282 +1 105.12555082 0.84647553844E-03 +2 24.884461066 0.66274038534E-02 +3 7.8637230826 0.30120390419E-01 +4 2.8407001835 0.99951435476E-01 +5 1.1227137335 0.23826299282 P 1 - 1 0.46050725555 1.0000000 +1 0.46050725555 1.0000000 P 1 - 1 0.18937530913 1.0000000 +1 0.18937530913 1.0000000 P 1 - 1 0.75983791611E-01 1.0000000 +1 0.75983791611E-01 1.0000000 D 1 - 1 1.8480000000 1.0000000 +1 1.84800000 1.0000000 D 1 - 1 0.64900000000 1.0000000 +1 0.64900000 1.0000000 D 1 - 1 0.22800000000 1.0000000 +1 0.22800000 1.0000000 D 1 - 1 0.76889830417E-01 1.0000000 +1 0.76889830417E-01 1.0000000 F 1 - 1 1.4190000000 1.0000000 +1 1.41900000 1.0000000 F 1 - 1 0.48500000000 1.0000000 +1 0.48500000 1.0000000 G 1 - 1 1.0110000000 1.0000000 +1 1.01100000 1.0000000 NITROGEN S 8 - 1 90726.8892100 0.39257887368E-04 - 2 13590.5288010 0.30513316455E-03 - 3 3092.9883781 0.16000560446E-02 - 4 875.99876362 0.66982937306E-02 - 5 285.74469982 0.23690078765E-01 - 6 103.11913417 0.71455405268E-01 - 7 40.128556777 0.17632774876 - 8 16.528095704 0.32677592815 +1 90726.8892100 0.39257887368E-04 +2 13590.5288010 0.30513316455E-03 +3 3092.9883781 0.16000560446E-02 +4 875.99876362 0.66982937306E-02 +5 285.74469982 0.23690078765E-01 +6 103.11913417 0.71455405268E-01 +7 40.128556777 0.17632774876 +8 16.528095704 0.32677592815 S 2 - 1 69.390960983 0.80052094386E-01 - 2 20.428200596 0.78268063538 +1 69.390960983 0.80052094386E-01 +2 20.428200596 0.78268063538 S 1 - 1 7.1292587972 1.0000000 +1 7.1292587972 1.0000000 S 1 - 1 3.1324304893 1.0000000 +1 3.1324304893 1.0000000 S 1 - 1 0.98755778723 1.0000000 +1 0.98755778723 1.0000000 S 1 - 1 0.38765721307 1.0000000 +1 0.38765721307 1.0000000 S 1 - 1 0.14909883075 1.0000000 +1 0.14909883075 1.0000000 S 1 - 1 0.62151630318E-01 1.0000000 +1 0.62151630318E-01 1.0000000 P 5 - 1 150.05742670 -0.86216165986E-03 - 2 35.491599483 -0.68571273236E-02 - 3 11.247864223 -0.31795688855E-01 - 4 4.0900305195 -0.10537396822 - 5 1.6220573146 -0.24519708041 +1 150.05742670 -0.86216165986E-03 +2 35.491599483 -0.68571273236E-02 +3 11.247864223 -0.31795688855E-01 +4 4.0900305195 -0.10537396822 +5 1.6220573146 -0.24519708041 P 1 - 1 0.66442261530 1.0000000 +1 0.66442261530 1.0000000 P 1 - 1 0.27099770070 1.0000000 +1 0.27099770070 1.0000000 P 1 - 1 0.10688749984 1.0000000 +1 0.10688749984 1.0000000 D 1 - 1 2.8370000000 1.0000000 +1 2.83700000 1.0000000 D 1 - 1 0.96800000000 1.0000000 +1 0.96800000 1.0000000 D 1 - 1 0.33500000000 1.0000000 +1 0.33500000 1.0000000 D 1 - 1 0.10825280010 1.0000000 +1 0.10825280010 1.0000000 F 1 - 1 2.0270000000 1.0000000 +1 2.02700000 1.0000000 F 1 - 1 0.68500000000 1.0000000 +1 0.68500000 1.0000000 G 1 - 1 1.4270000000 1.0000000 +1 1.42700000 1.0000000 OXYGEN S 8 - 1 116506.4690800 0.40383857939E-04 - 2 17504.3497240 0.31255139004E-03 - 3 3993.4513230 0.16341473495E-02 - 4 1133.0063186 0.68283224757E-02 - 5 369.99569594 0.24124410221E-01 - 6 133.62074349 0.72730206154E-01 - 7 52.035643649 0.17934429892 - 8 21.461939313 0.33059588895 +1 116506.4690800 0.40383857939E-04 +2 17504.3497240 0.31255139004E-03 +3 3993.4513230 0.16341473495E-02 +4 1133.0063186 0.68283224757E-02 +5 369.99569594 0.24124410221E-01 +6 133.62074349 0.72730206154E-01 +7 52.035643649 0.17934429892 +8 21.461939313 0.33059588895 S 2 - 1 89.835051252 0.96468652996E-01 - 2 26.428010844 0.94117481120 +1 89.835051252 0.96468652996E-01 +2 26.428010844 0.94117481120 S 1 - 1 9.2822824649 1.0000000 +1 9.2822824649 1.0000000 S 1 - 1 4.0947728533 1.0000000 +1 4.0947728533 1.0000000 S 1 - 1 1.3255349078 1.0000000 +1 1.3255349078 1.0000000 S 1 - 1 0.51877230787 1.0000000 +1 0.51877230787 1.0000000 S 1 - 1 0.19772676454 1.0000000 +1 0.19772676454 1.0000000 S 1 - 1 0.69638535104E-01 1.0000000 +1 0.69638535104E-01 1.0000000 P 5 - 1 191.15255810 0.25115697705E-02 - 2 45.233356739 0.20039240864E-01 - 3 14.353465922 0.93609064762E-01 - 4 5.2422371832 0.30618127124 - 5 2.0792418599 0.67810501439 +1 191.15255810 0.25115697705E-02 +2 45.233356739 0.20039240864E-01 +3 14.353465922 0.93609064762E-01 +4 5.2422371832 0.30618127124 +5 2.0792418599 0.67810501439 P 1 - 1 0.84282371424 1.0000000 +1 0.84282371424 1.0000000 P 1 - 1 0.33617694891 1.0000000 +1 0.33617694891 1.0000000 P 1 - 1 0.12863997974 1.0000000 +1 0.12863997974 1.0000000 P 1 - 1 0.43598162776E-01 1.0000000 +1 0.43598162776E-01 1.0000000 D 1 - 1 3.7750000000 1.0000000 +1 3.77500000 1.0000000 D 1 - 1 1.3000000000 1.0000000 +1 1.30000000 1.0000000 D 1 - 1 0.44400000000 1.0000000 +1 0.44400000 1.0000000 D 1 - 1 0.12546378695 1.0000000 +1 0.12546378695 1.0000000 F 1 - 1 2.6660000000 1.0000000 +1 2.66600000 1.0000000 F 1 - 1 0.85900000000 1.0000000 +1 0.85900000 1.0000000 G 1 - 1 1.8460000000 1.0000000 +1 1.84600000 1.0000000 FLUORINE S 8 - 1 132535.9734500 0.47387482743E-04 - 2 19758.1125880 0.37070120897E-03 - 3 4485.1996947 0.19450784713E-02 - 4 1273.8151020 0.80573291994E-02 - 5 418.93831236 0.27992880781E-01 - 6 152.55721985 0.82735120175E-01 - 7 59.821524823 0.19854169012 - 8 24.819076932 0.34860632233 +1 132535.9734500 0.47387482743E-04 +2 19758.1125880 0.37070120897E-03 +3 4485.1996947 0.19450784713E-02 +4 1273.8151020 0.80573291994E-02 +5 418.93831236 0.27992880781E-01 +6 152.55721985 0.82735120175E-01 +7 59.821524823 0.19854169012 +8 24.819076932 0.34860632233 S 2 - 1 100.74446673 0.10505068816 - 2 30.103728290 0.94068472434 +1 100.74446673 0.10505068816 +2 30.103728290 0.94068472434 S 1 - 1 10.814283272 1.0000000 +1 10.814283272 1.0000000 S 1 - 1 4.8172886770 1.0000000 +1 4.8172886770 1.0000000 S 1 - 1 1.6559334213 1.0000000 +1 1.6559334213 1.0000000 S 1 - 1 0.64893519582 1.0000000 +1 0.64893519582 1.0000000 S 1 - 1 0.24778104545 1.0000000 +1 0.24778104545 1.0000000 S 1 - 1 0.87626236800E-01 1.0000000 +1 0.87626236800E-01 1.0000000 P 5 - 1 240.96654114 0.30389933451E-02 - 2 57.020699781 0.24357738582E-01 - 3 18.126952120 0.11442925768 - 4 6.6457404621 0.37064659853 - 5 2.6375722892 0.79791551766 +1 240.96654114 0.30389933451E-02 +2 57.020699781 0.24357738582E-01 +3 18.126952120 0.11442925768 +4 6.6457404621 0.37064659853 +5 2.6375722892 0.79791551766 P 1 - 1 1.0638217200 1.0000000 +1 1.0638217200 1.0000000 P 1 - 1 0.41932562750 1.0000000 +1 0.41932562750 1.0000000 P 1 - 1 0.15747588299 1.0000000 +1 0.15747588299 1.0000000 P 1 - 1 0.46772400332E-01 1.0000000 +1 0.46772400332E-01 1.0000000 D 1 - 1 5.0140000000 1.0000000 +1 5.01400000 1.0000000 D 1 - 1 1.7250000000 1.0000000 +1 1.72500000 1.0000000 D 1 - 1 0.58600000000 1.0000000 +1 0.58600000 1.0000000 D 1 - 1 0.15967986245 1.0000000 +1 0.15967986245 1.0000000 F 1 - 1 3.5620000000 1.0000000 +1 3.56200000 1.0000000 F 1 - 1 1.1480000000 1.0000000 +1 1.14800000 1.0000000 G 1 - 1 2.3760000000 1.0000000 +1 2.37600000 1.0000000 NEON S 8 - 1 160676.2795500 0.47387482743E-04 - 2 23953.1950390 0.37070120897E-03 - 3 5437.5063711 0.19450784713E-02 - 4 1544.2741024 0.80573291994E-02 - 5 507.88814269 0.27992880781E-01 - 6 184.94847750 0.82735120175E-01 - 7 72.522952039 0.19854169012 - 8 30.088713575 0.34860632233 +1 160676.2795500 0.47387482743E-04 +2 23953.1950390 0.37070120897E-03 +3 5437.5063711 0.19450784713E-02 +4 1544.2741024 0.80573291994E-02 +5 507.88814269 0.27992880781E-01 +6 184.94847750 0.82735120175E-01 +7 72.522952039 0.19854169012 +8 30.088713575 0.34860632233 S 2 - 1 120.68434940 0.10400597014 - 2 36.074294857 0.91999988986 +1 120.68434940 0.10400597014 +2 36.074294857 0.91999988986 S 1 - 1 13.052091210 1.0000000 +1 13.052091210 1.0000000 S 1 - 1 5.7974783353 1.0000000 +1 5.7974783353 1.0000000 S 1 - 1 2.0478626895 1.0000000 +1 2.0478626895 1.0000000 S 1 - 1 0.80214571994 1.0000000 +1 0.80214571994 1.0000000 S 1 - 1 0.30548672205 1.0000000 +1 0.30548672205 1.0000000 S 1 - 1 0.10621243030 1.0000000 +1 0.10621243030 1.0000000 P 6 - 1 498.43397466 0.43118261050E-03 - 2 118.14109217 0.36206397703E-02 - 3 38.032529735 0.18245344081E-01 - 4 14.183731950 0.65133035572E-01 - 5 5.7864190721 0.16708915089 - 6 2.4599622160 0.29268019613 +1 498.43397466 0.43118261050E-03 +2 118.14109217 0.36206397703E-02 +3 38.032529735 0.18245344081E-01 +4 14.183731950 0.65133035572E-01 +5 5.7864190721 0.16708915089 +6 2.4599622160 0.29268019613 P 1 - 1 1.0421999498 1.0000000 +1 1.0421999498 1.0000000 P 1 - 1 0.42987748916 1.0000000 +1 0.42987748916 1.0000000 P 1 - 1 0.16889708453 1.0000000 +1 0.16889708453 1.0000000 P 1 - 1 0.47169461232E-01 1.0000000 +1 0.47169461232E-01 1.0000000 D 1 - 1 6.4710000000 1.0000000 +1 6.47100000 1.0000000 D 1 - 1 2.2130000000 1.0000000 +1 2.21300000 1.0000000 D 1 - 1 0.74700000000 1.0000000 +1 0.74700000 1.0000000 D 1 - 1 0.19790459442 1.0000000 +1 0.19790459442 1.0000000 F 1 - 1 4.6570000000 1.0000000 +1 4.65700000 1.0000000 F 1 - 1 1.5240000000 1.0000000 +1 1.52400000 1.0000000 G 1 - 1 2.9830000000 1.0000000 +1 2.98300000 1.0000000 SODIUM S 10 - 1 379852.2008100 0.20671384468E-04 - 2 56886.0063780 0.16070466617E-03 - 3 12942.7018380 0.84462905848E-03 - 4 3664.3017904 0.35519026029E-02 - 5 1194.7417499 0.12754034468E-01 - 6 430.98192917 0.39895462742E-01 - 7 167.83169424 0.10720154498 - 8 69.306669040 0.23339516913 - 9 29.951170886 0.36333077287 - 10 13.380791097 0.30544770974 +1 379852.2008100 0.20671384468E-04 +2 56886.0063780 0.16070466617E-03 +3 12942.7018380 0.84462905848E-03 +4 3664.3017904 0.35519026029E-02 +5 1194.7417499 0.12754034468E-01 +6 430.98192917 0.39895462742E-01 +7 167.83169424 0.10720154498 +8 69.306669040 0.23339516913 +9 29.951170886 0.36333077287 +10 13.380791097 0.30544770974 S 3 - 1 121.74011283 0.36142427284E-01 - 2 37.044143387 0.28820961687 - 3 13.995422624 0.79337384869 +1 121.74011283 0.36142427284E-01 +2 37.044143387 0.28820961687 +3 13.995422624 0.79337384869 S 1 - 1 5.9827797428 1.0000000 +1 5.9827797428 1.0000000 S 1 - 1 2.4830455118 1.0000000 +1 2.4830455118 1.0000000 S 1 - 1 1.0452506187 1.0000000 +1 1.0452506187 1.0000000 S 1 - 1 0.43875640383 1.0000000 +1 0.43875640383 1.0000000 S 1 - 1 0.65595633185E-01 1.0000000 +1 0.65595633185E-01 1.0000000 S 1 - 1 0.30561925072E-01 1.0000000 +1 0.30561925072E-01 1.0000000 S 1 - 1 0.15509064018E-01 1.0000000 +1 0.15509064018E-01 1.0000000 P 8 - 1 690.77627017 0.37478518415E-03 - 2 163.82806121 0.31775441030E-02 - 3 52.876460769 0.16333581338E-01 - 4 19.812270493 0.59754902585E-01 - 5 8.1320378784 0.15879328812 - 6 3.4969068377 0.29049363260 - 7 1.5117244146 0.36368131139 - 8 0.64479294912 0.28195867334 +1 690.77627017 0.37478518415E-03 +2 163.82806121 0.31775441030E-02 +3 52.876460769 0.16333581338E-01 +4 19.812270493 0.59754902585E-01 +5 8.1320378784 0.15879328812 +6 3.4969068377 0.29049363260 +7 1.5117244146 0.36368131139 +8 0.64479294912 0.28195867334 P 1 - 1 0.26145823312 1.0000000 +1 0.26145823312 1.0000000 P 1 - 1 0.11704726116 1.0000000 +1 0.11704726116 1.0000000 P 1 - 1 0.40494747666E-01 1.0000000 +1 0.40494747666E-01 1.0000000 P 1 - 1 0.15666707355E-01 1.0000000 +1 0.15666707355E-01 1.0000000 D 1 - 1 2.9000000000 1.0000000 +1 2.9000000 1.0000000 D 1 - 1 0.23000000000 1.0000000 +1 0.2300000 1.0000000 D 1 - 1 0.75700000000E-01 1.0000000 +1 0.0757000 1.0000000 F 1 - 1 0.13500000000 1.0000000 +1 0.1350000 1.0000000 MAGNESIUM S 10 - 1 605967.7875300 0.14430176617E-04 - 2 90569.0946920 0.11249871807E-03 - 3 20574.2528440 0.59264972450E-03 - 4 5818.6284865 0.24988770424E-02 - 5 1895.6296075 0.90230775141E-02 - 6 683.45941021 0.28579919806E-01 - 7 266.18219762 0.79064453923E-01 - 8 110.11220010 0.18269337814 - 9 47.777041234 0.32157193967 - 10 21.542166149 0.35028259389 +1 605967.7875300 0.14430176617E-04 +2 90569.0946920 0.11249871807E-03 +3 20574.2528440 0.59264972450E-03 +4 5818.6284865 0.24988770424E-02 +5 1895.6296075 0.90230775141E-02 +6 683.45941021 0.28579919806E-01 +7 266.18219762 0.79064453923E-01 +8 110.11220010 0.18269337814 +9 47.777041234 0.32157193967 +10 21.542166149 0.35028259389 S 3 - 1 174.12136378 0.22931111278E-01 - 2 53.484972498 0.19151777552 - 3 20.500213307 0.61155711055 +1 174.12136378 0.22931111278E-01 +2 53.484972498 0.19151777552 +3 20.500213307 0.61155711055 S 1 - 1 9.8056826922 1.0000000 +1 9.8056826922 1.0000000 S 1 - 1 3.5402989348 1.0000000 +1 3.5402989348 1.0000000 S 1 - 1 1.5450850046 1.0000000 +1 1.5450850046 1.0000000 S 1 - 1 0.66540195432 1.0000000 +1 0.66540195432 1.0000000 S 1 - 1 0.14355439071 1.0000000 +1 0.14355439071 1.0000000 S 1 - 1 0.66624673468E-01 1.0000000 +1 0.66624673468E-01 1.0000000 S 1 - 1 0.29772648266E-01 1.0000000 +1 0.29772648266E-01 1.0000000 P 8 - 1 893.20460829 0.34958267428E-03 - 2 211.78258286 0.29811890111E-02 - 3 68.443200537 0.15517845758E-01 - 4 25.727265349 0.57578659557E-01 - 5 10.606634281 0.15610307853 - 6 4.5934126484 0.29230912580 - 7 2.0100469807 0.37219024072 - 8 0.87384841536 0.27578088891 +1 893.20460829 0.34958267428E-03 +2 211.78258286 0.29811890111E-02 +3 68.443200537 0.15517845758E-01 +4 25.727265349 0.57578659557E-01 +5 10.606634281 0.15610307853 +6 4.5934126484 0.29230912580 +7 2.0100469807 0.37219024072 +8 0.87384841536 0.27578088891 P 1 - 1 0.35615076666 1.0000000 +1 0.35615076666 1.0000000 P 1 - 1 0.18995954356 1.0000000 +1 0.18995954356 1.0000000 P 1 - 1 0.74580135669E-01 1.0000000 +1 0.74580135669E-01 1.0000000 P 1 - 1 0.29221641309E-01 1.0000000 +1 0.29221641309E-01 1.0000000 D 1 - 1 3.8100000000 1.0000000 +1 3.8100000 1.0000000 D 1 - 1 0.65000000000 1.0000000 +1 0.6500000 1.0000000 D 1 - 1 0.20000000000 1.0000000 +1 0.2000000 1.0000000 D 1 - 1 0.52000000000E-01 1.0000000 +1 0.0520000 1.0000000 F 1 - 1 0.16000000000 1.0000000 +1 0.1600000 1.0000000 ALUMINUM S 10 - 1 754550.7826500 0.13421335886E-04 - 2 112999.3892200 0.10433210786E-03 - 3 25715.8317590 0.54841772080E-03 - 4 7283.6030283 0.23089081391E-02 - 5 2376.0008796 0.83309974593E-02 - 6 857.65468087 0.26417963653E-01 - 7 334.38922598 0.73443646426E-01 - 8 138.48504731 0.17184039139 - 9 60.150368808 0.31041980030 - 10 27.127610860 0.35669190596 +1 754550.7826500 0.13421335886E-04 +2 112999.3892200 0.10433210786E-03 +3 25715.8317590 0.54841772080E-03 +4 7283.6030283 0.23089081391E-02 +5 2376.0008796 0.83309974593E-02 +6 857.65468087 0.26417963653E-01 +7 334.38922598 0.73443646426E-01 +8 138.48504731 0.17184039139 +9 60.150368808 0.31041980030 +10 27.127610860 0.35669190596 S 3 - 1 225.36500065 0.21522039783E-01 - 2 69.341968124 0.18531780493 - 3 26.619335712 0.63533181245 +1 225.36500065 0.21522039783E-01 +2 69.341968124 0.18531780493 +3 26.619335712 0.63533181245 S 1 - 1 12.349420671 1.0000000 +1 12.349420671 1.0000000 S 1 - 1 4.5878785994 1.0000000 +1 4.5878785994 1.0000000 S 1 - 1 2.0571338103 1.0000000 +1 2.0571338103 1.0000000 S 1 - 1 0.90864549395 1.0000000 +1 0.90864549395 1.0000000 S 1 - 1 0.24226988038 1.0000000 +1 0.24226988038 1.0000000 S 1 - 1 0.11248136869 1.0000000 +1 0.11248136869 1.0000000 S 1 - 1 0.48156492817E-01 1.0000000 +1 0.48156492817E-01 1.0000000 S 1 - 1 0.21134849794E-01 1.0000000 +1 0.21134849794E-01 1.0000000 P 8 - 1 1489.6119522 0.20177122443E-03 - 2 353.01399267 0.17508109203E-02 - 3 114.40764069 0.94424704664E-02 - 4 43.312186111 0.36868004006E-01 - 5 18.027322216 0.10892874007 - 6 7.9675432403 0.23265901004 - 7 3.6090399541 0.34643587076 - 8 1.6456081630 0.33440809866 +1 1489.6119522 0.20177122443E-03 +2 353.01399267 0.17508109203E-02 +3 114.40764069 0.94424704664E-02 +4 43.312186111 0.36868004006E-01 +5 18.027322216 0.10892874007 +6 7.9675432403 0.23265901004 +7 3.6090399541 0.34643587076 +8 1.6456081630 0.33440809866 P 2 - 1 34.731187489 0.17823073020E-01 - 2 1.2553083630 -0.59991263926 +1 34.731187489 0.17823073020E-01 +2 1.2553083630 -0.59991263926 P 1 - 1 0.73635534282 1.0000000 +1 0.73635534282 1.0000000 P 1 - 1 0.24686465559 1.0000000 +1 0.24686465559 1.0000000 P 1 - 1 0.94821971828E-01 1.0000000 +1 0.94821971828E-01 1.0000000 P 1 - 1 0.36214165654E-01 1.0000000 +1 0.36214165654E-01 1.0000000 D 1 - 1 1.9700000000 1.0000000 +1 1.9700000000 1.0000000 D 1 - 1 0.43700000000 1.0000000 +1 0.4370000000 1.0000000 D 1 - 1 0.19500000000 1.0000000 +1 0.1950000000 1.0000000 D 1 - 1 0.80000000000E-01 1.0000000 +1 0.0800000000 1.0000000 D 1 - 1 0.30664004967E-01 1.0000000 +1 0.30664004967E-01 1.0000000 F 1 - 1 0.15400000000 1.0000000 +1 0.4010000000 1.0000000 F 1 - 1 0.40100000000 1.0000000 +1 0.1540000000 1.0000000 G 1 - 1 0.35700000000 1.0000000 +1 0.3570000000 1.0000000 SILICON S 10 - 1 918070.6956500 0.12658787192E-04 - 2 137485.2538600 0.98408387461E-04 - 3 31287.7727140 0.51731398244E-03 - 4 8861.6105697 0.21785441933E-02 - 5 2890.6943156 0.78656853716E-02 - 6 1043.4063979 0.24987553674E-01 - 7 406.80160276 0.69761818844E-01 - 8 168.48360207 0.16473362733 - 9 73.185628823 0.30285602647 - 10 32.998485420 0.36007260439 +1 918070.6956500 0.12658787192E-04 +2 137485.2538600 0.98408387461E-04 +3 31287.7727140 0.51731398244E-03 +4 8861.6105697 0.21785441933E-02 +5 2890.6943156 0.78656853716E-02 +6 1043.4063979 0.24987553674E-01 +7 406.80160276 0.69761818844E-01 +8 168.48360207 0.16473362733 +9 73.185628823 0.30285602647 +10 32.998485420 0.36007260439 S 3 - 1 278.78751325 0.20185463814E-01 - 2 85.910228722 0.17720406747 - 3 32.992604031 0.63587860906 +1 278.78751325 0.20185463814E-01 +2 85.910228722 0.17720406747 +3 32.992604031 0.63587860906 S 1 - 1 15.033693254 1.0000000 +1 15.033693254 1.0000000 S 1 - 1 5.7257514773 1.0000000 +1 5.7257514773 1.0000000 S 1 - 1 2.6146521029 1.0000000 +1 2.6146521029 1.0000000 S 1 - 1 1.1757833152 1.0000000 +1 1.1757833152 1.0000000 S 1 - 1 0.35432330868 1.0000000 +1 0.35432330868 1.0000000 S 1 - 1 0.16248335806 1.0000000 +1 0.16248335806 1.0000000 S 1 - 1 0.68332457181E-01 1.0000000 +1 0.68332457181E-01 1.0000000 S 1 - 1 0.30521078871E-01 1.0000000 +1 0.30521078871E-01 1.0000000 P 8 - 1 1775.8850516 0.20186971126E-03 - 2 420.83786849 0.17544314655E-02 - 3 136.42290243 0.95039532290E-02 - 4 51.700991737 0.37325741590E-01 - 5 21.559456002 0.11085396329 - 6 9.5559200095 0.23756407046 - 7 4.3529819473 0.35295783750 - 8 2.0096964381 0.32885931947 +1 1775.8850516 0.20186971126E-03 +2 420.83786849 0.17544314655E-02 +3 136.42290243 0.95039532290E-02 +4 51.700991737 0.37325741590E-01 +5 21.559456002 0.11085396329 +6 9.5559200095 0.23756407046 +7 4.3529819473 0.35295783750 +8 2.0096964381 0.32885931947 P 2 - 1 46.418153780 0.25858819154E-01 - 2 1.9076417796 -0.59874865899 +1 46.418153780 0.25858819154E-01 +2 1.9076417796 -0.59874865899 P 1 - 1 0.92337221587 1.0000000 +1 0.92337221587 1.0000000 P 1 - 1 0.34515720370 1.0000000 +1 0.34515720370 1.0000000 P 1 - 1 0.13656834761 1.0000000 +1 0.13656834761 1.0000000 P 1 - 1 0.52987060586E-01 1.0000000 +1 0.52987060586E-01 1.0000000 D 1 - 1 2.6450000000 1.0000000 +1 2.64500000 1.0000000 D 1 - 1 0.60800000000 1.0000000 +1 0.608000000 1.0000000 D 1 - 1 0.27200000000 1.0000000 +1 0.272000000 1.0000000 D 1 - 1 0.11300000000 1.0000000 +1 0.113000000 1.0000000 D 1 - 1 0.44018904228E-01 1.0000000 +1 0.44018904228E-01 1.0000000 F 1 - 1 0.21200000000 1.0000000 +1 0.541000000 1.0000000 F 1 - 1 0.54100000000 1.0000000 +1 0.212000000 1.0000000 G 1 - 1 0.46100000000 1.0000000 +1 0.461000000 1.0000000 PHOSPHORUS S 10 - 1 1090561.7138000 0.12142449664E-04 - 2 163316.3946100 0.94395292614E-04 - 3 37166.6074510 0.49622262177E-03 - 4 10526.8809450 0.20900040747E-02 - 5 3433.9976028 0.75489230025E-02 - 6 1239.5360480 0.24010423937E-01 - 7 483.27456199 0.67231473697E-01 - 8 200.16911586 0.15978669881 - 9 86.960394829 0.29735906782 - 10 39.211283369 0.36187171850 +1 1090561.7138000 0.12142449664E-04 +2 163316.3946100 0.94395292614E-04 +3 37166.6074510 0.49622262177E-03 +4 10526.8809450 0.20900040747E-02 +5 3433.9976028 0.75489230025E-02 +6 1239.5360480 0.24010423937E-01 +7 483.27456199 0.67231473697E-01 +8 200.16911586 0.15978669881 +9 86.960394829 0.29735906782 +10 39.211283369 0.36187171850 S 3 - 1 336.75883662 0.19154721050E-01 - 2 103.72179793 0.17134079100 - 3 39.771861240 0.63689655985 +1 336.75883662 0.19154721050E-01 +2 103.72179793 0.17134079100 +3 39.771861240 0.63689655985 S 1 - 1 17.888612952 1.0000000 +1 17.888612952 1.0000000 S 1 - 1 6.9644556879 1.0000000 +1 6.9644556879 1.0000000 S 1 - 1 3.2198092087 1.0000000 +1 3.2198092087 1.0000000 S 1 - 1 1.4669943979 1.0000000 +1 1.4669943979 1.0000000 S 1 - 1 0.47765437532 1.0000000 +1 0.47765437532 1.0000000 S 1 - 1 0.21637789241 1.0000000 +1 0.21637789241 1.0000000 S 1 - 1 0.90235894336E-01 1.0000000 +1 0.90235894336E-01 1.0000000 S 1 - 1 0.40836372978E-01 1.0000000 +1 0.40836372978E-01 1.0000000 P 8 - 1 2019.6711374 0.21359172406E-03 - 2 478.60125090 0.18568771399E-02 - 3 155.14942504 0.10070690115E-01 - 4 58.816356575 0.39605153679E-01 - 5 24.544512785 0.11736067844 - 6 10.883571061 0.24950540642 - 7 4.9624791285 0.36421287984 - 8 2.3002912343 0.31764127123 +1 2019.6711374 0.21359172406E-03 +2 478.60125090 0.18568771399E-02 +3 155.14942504 0.10070690115E-01 +4 58.816356575 0.39605153679E-01 +5 24.544512785 0.11736067844 +6 10.883571061 0.24950540642 +7 4.9624791285 0.36421287984 +8 2.3002912343 0.31764127123 P 2 - 1 59.371345016 0.39432918004 - 2 3.0694590986 -6.3522960431 +1 59.371345016 0.39432918004 +2 3.0694590986 -6.3522960431 P 1 - 1 1.0634401739 1.0000000 +1 1.0634401739 1.0000000 P 1 - 1 0.45022152161 1.0000000 +1 0.45022152161 1.0000000 P 1 - 1 0.18267271344 1.0000000 +1 0.18267271344 1.0000000 P 1 - 1 0.71610333771E-01 1.0000000 +1 0.71610333771E-01 1.0000000 D 1 - 1 3.3430000000 1.0000000 +1 3.34300000 1.0000000 D 1 - 1 0.80700000000 1.0000000 +1 0.807000000 1.0000000 D 1 - 1 0.36500000000 1.0000000 +1 0.365000000 1.0000000 D 1 - 1 0.15400000000 1.0000000 +1 0.154000000 1.0000000 D 1 - 1 0.59687731846E-01 1.0000000 +1 0.59687731846E-01 1.0000000 F 1 - 1 0.28000000000 1.0000000 +1 0.703000000 1.0000000 F 1 - 1 0.70300000000 1.0000000 +1 0.280000000 1.0000000 G 1 - 1 0.59700000000 1.0000000 +1 0.597000000 1.0000000 SULFUR S 10 - 1 1273410.9023000 0.11767088246E-04 - 2 190697.8300700 0.91478610166E-04 - 3 43397.8853300 0.48090078640E-03 - 4 12291.8096770 0.20257193592E-02 - 5 4009.7420824 0.73190096406E-02 - 6 1447.3531030 0.23300499900E-01 - 7 564.30102913 0.65386213610E-01 - 8 233.74506243 0.15614449910 - 9 101.56402814 0.29318563787 - 10 45.805907187 0.36287914289 +1 1273410.9023000 0.11767088246E-04 +2 190697.8300700 0.91478610166E-04 +3 43397.8853300 0.48090078640E-03 +4 12291.8096770 0.20257193592E-02 +5 4009.7420824 0.73190096406E-02 +6 1447.3531030 0.23300499900E-01 +7 564.30102913 0.65386213610E-01 +8 233.74506243 0.15614449910 +9 101.56402814 0.29318563787 +10 45.805907187 0.36287914289 S 3 - 1 394.27281503 0.18753305081E-01 - 2 121.72249591 0.16870726663 - 3 46.754125963 0.63806830653 +1 394.27281503 0.18753305081E-01 +2 121.72249591 0.16870726663 +3 46.754125963 0.63806830653 S 1 - 1 20.923008254 1.0000000 +1 20.923008254 1.0000000 S 1 - 1 8.2685567800 1.0000000 +1 8.2685567800 1.0000000 S 1 - 1 3.8629345671 1.0000000 +1 3.8629345671 1.0000000 S 1 - 1 1.7794684781 1.0000000 +1 1.7794684781 1.0000000 S 1 - 1 0.61064260103 1.0000000 +1 0.61064260103 1.0000000 S 1 - 1 0.27412269445 1.0000000 +1 0.27412269445 1.0000000 S 1 - 1 0.11325939107 1.0000000 +1 0.11325939107 1.0000000 S 1 - 1 0.44392624881E-01 1.0000000 +1 0.44392624881E-01 1.0000000 P 8 - 1 2189.8930459 0.23912552864E-03 - 2 518.94596592 0.20772032158E-02 - 3 168.19560151 0.11242420571E-01 - 4 63.745282788 0.44069933941E-01 - 5 26.597033077 0.12918778608 - 6 11.774251449 0.26910820167 - 7 5.3534379024 0.37855928620 - 8 2.4701911802 0.29692134655 +1 2189.8930459 0.23912552864E-03 +2 518.94596592 0.20772032158E-02 +3 168.19560151 0.11242420571E-01 +4 63.745282788 0.44069933941E-01 +5 26.597033077 0.12918778608 +6 11.774251449 0.26910820167 +7 5.3534379024 0.37855928620 +8 2.4701911802 0.29692134655 P 2 - 1 82.120288349 -0.39420318847E-01 - 2 4.9523532869 0.64048403090 +1 82.120288349 -0.39420318847E-01 +2 4.9523532869 0.64048403090 P 1 - 1 1.0828262029 1.0000000 +1 1.0828262029 1.0000000 P 1 - 1 0.49271277356 1.0000000 +1 0.49271277356 1.0000000 P 1 - 1 0.20483450942 1.0000000 +1 0.20483450942 1.0000000 P 1 - 1 0.80743615716E-01 1.0000000 +1 0.80743615716E-01 1.0000000 P 1 - 1 0.25661157833E-01 1.0000000 +1 0.25661157833E-01 1.0000000 D 1 - 1 4.1590000000 1.0000000 +1 4.15900000 1.0000000 D 1 - 1 1.0190000000 1.0000000 +1 1.01900000 1.0000000 D 1 - 1 0.46400000000 1.0000000 +1 0.464000000 1.0000000 D 1 - 1 0.19400000000 1.0000000 +1 0.194000000 1.0000000 D 1 - 1 0.67889829366E-01 1.0000000 +1 0.67889829366E-01 1.0000000 F 1 - 1 0.33500000000 1.0000000 +1 0.869000000 1.0000000 F 1 - 1 0.86900000000 1.0000000 +1 0.335000000 1.0000000 G 1 - 1 0.68300000000 1.0000000 +1 0.683000000 1.0000000 CHLORINE S 10 - 1 1467459.0095000 0.11478257194E-04 - 2 219756.1643300 0.89234299775E-04 - 3 50010.7703010 0.46911086186E-03 - 4 14164.8239180 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0.78212192196E-03 - 2 126.36209818 0.69560123831E-02 - 3 48.661473548 0.33712188323E-01 - 4 20.880325527 0.10717291194 - 5 9.5418229355 0.23161030141 - 6 4.4353653868 0.33390954301 - 7 2.0285421942 0.33720676378 +1 420.99565921 0.78212192196E-03 +2 126.36209818 0.69560123831E-02 +3 48.661473548 0.33712188323E-01 +4 20.880325527 0.10717291194 +5 9.5418229355 0.23161030141 +6 4.4353653868 0.33390954301 +7 2.0285421942 0.33720676378 D 1 - 1 0.89484935267 1.0000000 +1 0.89484935267 0.21702473265 D 1 - 1 0.35786074334 1.0000000 +1 0.35786074334 1.0000000 D 1 - 1 0.14000000000 1.0000000 +1 0.1400000 1.0000000 D 1 - 1 0.48644812609E-01 1.0000000 +1 0.48644812609E-01 1.0000000 F 1 - 1 0.54920000000 1.0000000 +1 0.54920000000 1.0000000 F 1 - 1 0.21900000000 1.0000000 +1 0.21900000000 1.0000000 G 1 - 1 0.46810000000 1.0000000 +1 0.46810000000 1.0000000 ARSENIC S 11 - 1 8217482.6198000 0.70590618422E-05 - 2 1230500.3720000 0.54880889611E-04 - 3 280225.8664800 0.28809164698E-03 - 4 79482.5094150 0.12129779464E-02 - 5 25963.7833510 0.43914559880E-02 - 6 9381.4010193 0.14125362961E-01 - 7 3660.4911972 0.40657915618E-01 - 8 1518.2356024 0.10300382633 - 9 661.80098920 0.21730077101 - 10 300.58642127 0.33995751412 - 11 141.11137296 0.31088634077 +1 8217482.6198000 0.70590618422E-05 +2 1230500.3720000 0.54880889611E-04 +3 280225.8664800 0.28809164698E-03 +4 79482.5094150 0.12129779464E-02 +5 25963.7833510 0.43914559880E-02 +6 9381.4010193 0.14125362961E-01 +7 3660.4911972 0.40657915618E-01 +8 1518.2356024 0.10300382633 +9 661.80098920 0.21730077101 +10 300.58642127 0.33995751412 +11 141.11137296 0.31088634077 S 4 - 1 2577.0870580 0.70752991980E-02 - 2 798.07872277 0.71383615256E-01 - 3 306.57574948 0.34287024634 - 4 132.27558802 0.74361403413 +1 2577.0870580 0.70752991980E-02 +2 798.07872277 0.71383615256E-01 +3 306.57574948 0.34287024634 +4 132.27558802 0.74361403413 S 1 - 1 67.448702235 1.0000000 +1 67.448702235 1.0000000 S 1 - 1 29.209180441 1.0000000 +1 29.209180441 1.0000000 S 1 - 1 14.156509326 1.0000000 +1 14.156509326 1.0000000 S 1 - 1 6.5561506682 1.0000000 +1 6.5561506682 1.0000000 S 1 - 1 3.1392847238 1.0000000 +1 3.1392847238 1.0000000 S 1 - 1 1.4294631050 1.0000000 +1 1.4294631050 1.0000000 S 1 - 1 0.41103390885 1.0000000 +1 0.41103390885 1.0000000 S 1 - 1 0.20032453310 1.0000000 +1 0.20032453310 1.0000000 S 1 - 1 0.85669928850E-01 1.0000000 +1 0.85669928850E-01 1.0000000 S 1 - 1 0.38271633092E-01 1.0000000 +1 0.38271633092E-01 1.0000000 P 10 - 1 25198.5042780 0.54758168372E-04 - 2 5972.5601381 0.48572462452E-03 - 3 1941.9123183 0.27908085625E-02 - 4 743.59381104 0.12201505962E-01 - 5 315.63828052 0.42666285138E-01 - 6 143.96878925 0.11870919141 - 7 69.068683164 0.24909407023 - 8 34.254305629 0.36061356903 - 9 17.371746759 0.29392241832 - 10 8.7634555628 0.97829057366E-01 +1 25198.5042780 0.54758168372E-04 +2 5972.5601381 0.48572462452E-03 +3 1941.9123183 0.27908085625E-02 +4 743.59381104 0.12201505962E-01 +5 315.63828052 0.42666285138E-01 +6 143.96878925 0.11870919141 +7 69.068683164 0.24909407023 +8 34.254305629 0.36061356903 +9 17.371746759 0.29392241832 +10 8.7634555628 0.97829057366E-01 P 5 - 1 228.49024582 -0.24900140765E-02 - 2 86.313555488 -0.19482515843E-01 - 3 36.751366267 -0.61495071038E-01 - 4 8.5365149464 0.47258065062 - 5 4.1935128599 1.0236065079 +1 228.49024582 -0.24900140765E-02 +2 86.313555488 -0.19482515843E-01 +3 36.751366267 -0.61495071038E-01 +4 8.5365149464 0.47258065062 +5 4.1935128599 1.0236065079 P 1 - 1 2.0464980417 1.0000000 +1 2.0464980417 1.0000000 P 1 - 1 0.98000000000 1.0000000 +1 0.98000000000 1.0000000 P 1 - 1 0.40534340618 1.0000000 +1 0.40534340618 1.0000000 P 1 - 1 0.16655070471 1.0000000 +1 0.16655070471 1.0000000 P 1 - 1 0.65981706123E-01 1.0000000 +1 0.65981706123E-01 1.0000000 D 7 - 1 479.32599612 0.71722800196E-03 - 2 143.96064855 0.64419223046E-02 - 3 55.548909224 0.31776498964E-01 - 4 23.927581006 0.10276249168 - 5 10.988194172 0.22710952843 - 6 5.1489356262 0.33477474118 - 7 2.3836810892 0.34175986071 +1 479.32599612 0.71722800196E-03 +2 143.96064855 0.64419223046E-02 +3 55.548909224 0.31776498964E-01 +4 23.927581006 0.10276249168 +5 10.988194172 0.22710952843 +6 5.1489356262 0.33477474118 +7 2.3836810892 0.34175986071 D 1 - 1 1.0688204667 1.0000000 +1 1.0688204667 0.21462891644 D 1 - 1 0.43305693742 1.0000000 +1 0.43305693742 1.0000000 D 1 - 1 0.17000000000 1.0000000 +1 0.1700000 1.0000000 D 1 - 1 0.60336766779E-01 1.0000000 +1 0.60336766779E-01 1.0000000 F 1 - 1 0.26400000000 1.0000000 +1 0.64400000000 1.0000000 F 1 - 1 0.64400000000 1.0000000 +1 0.26400000000 1.0000000 G 1 - 1 0.54650000000 1.0000000 +1 0.54650000000 1.0000000 SELENIUM S 11 - 1 9520446.7743000 0.63309690150E-05 - 2 1424984.0802000 0.49267697990E-04 - 3 324127.5768200 0.25920249744E-03 - 4 91774.8769500 0.10943145743E-02 - 5 29932.7257250 0.39706139067E-02 - 6 10804.6179050 0.12801187916E-01 - 7 4214.0134779 0.36980379417E-01 - 8 1747.8116633 0.94461349896E-01 - 9 762.12160878 0.20274705434 - 10 346.45604141 0.32878956424 - 11 163.11569304 0.32300252609 +1 9520446.7743000 0.63309690150E-05 +2 1424984.0802000 0.49267697990E-04 +3 324127.5768200 0.25920249744E-03 +4 91774.8769500 0.10943145743E-02 +5 29932.7257250 0.39706139067E-02 +6 10804.6179050 0.12801187916E-01 +7 4214.0134779 0.36980379417E-01 +8 1747.8116633 0.94461349896E-01 +9 762.12160878 0.20274705434 +10 346.45604141 0.32878956424 +11 163.11569304 0.32300252609 S 4 - 1 2614.5153067 0.79113928518E-02 - 2 818.68552756 0.77187739408E-01 - 3 318.63398991 0.35672061949 - 4 139.04844125 0.75846750004 +1 2614.5153067 0.79113928518E-02 +2 818.68552756 0.77187739408E-01 +3 318.63398991 0.35672061949 +4 139.04844125 0.75846750004 S 1 - 1 78.348734788 1.0000000 +1 78.348734788 1.0000000 S 1 - 1 31.704290663 1.0000000 +1 31.704290663 1.0000000 S 1 - 1 15.505859269 1.0000000 +1 15.505859269 1.0000000 S 1 - 1 7.3227423625 1.0000000 +1 7.3227423625 1.0000000 S 1 - 1 3.4969483549 1.0000000 +1 3.4969483549 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0.59322104325E-05 +2 1591918.2739000 0.46118980689E-04 +3 362333.9843700 0.24244612378E-03 +4 102643.1114100 0.10231422748E-02 +5 33489.8466680 0.37121984175E-02 +6 12091.2471900 0.11978107933E-01 +7 4716.1908789 0.34682692842E-01 +8 1956.1598080 0.89068331264E-01 +9 853.08595848 0.19330124567 +10 387.96633666 0.32071144956 +11 182.85156613 0.32996797574 S 4 - 1 3240.4086421 0.65905194070E-02 - 2 1000.4631935 0.68439609656E-01 - 3 383.37301682 0.34495478668 - 4 166.03929698 0.82315542085 +1 3240.4086421 0.65905194070E-02 +2 1000.4631935 0.68439609656E-01 +3 383.37301682 0.34495478668 +4 166.03929698 0.82315542085 S 1 - 1 87.919906994 1.0000000 +1 87.919906994 1.0000000 S 1 - 1 35.675840068 1.0000000 +1 35.675840068 1.0000000 S 1 - 1 17.543657842 1.0000000 +1 17.543657842 1.0000000 S 1 - 1 8.4473660433 1.0000000 +1 8.4473660433 1.0000000 S 1 - 1 3.9666180616 1.0000000 +1 3.9666180616 1.0000000 S 1 - 1 1.8356815987 1.0000000 +1 1.8356815987 1.0000000 S 1 - 1 0.59084778776 1.0000000 +1 0.59084778776 1.0000000 S 1 - 1 0.28863218421 1.0000000 +1 0.28863218421 1.0000000 S 1 - 1 0.12153380537 1.0000000 +1 0.12153380537 1.0000000 S 1 - 1 0.47973937210E-01 1.0000000 +1 0.47973937210E-01 1.0000000 P 10 - 1 26566.4765790 0.62073657410E-04 - 2 6290.5088566 0.55131636217E-03 - 3 2043.3178410 0.31680110980E-02 - 4 781.67221007 0.13816597290E-01 - 5 331.51078945 0.48018539681E-01 - 6 151.09198667 0.13162015183 - 7 72.395278166 0.26860052203 - 8 35.869510844 0.36827391093 - 9 18.139906191 0.27108612944 - 10 9.0466688944 0.76215338633E-01 +1 26566.4765790 0.62073657410E-04 +2 6290.5088566 0.55131636217E-03 +3 2043.3178410 0.31680110980E-02 +4 781.67221007 0.13816597290E-01 +5 331.51078945 0.48018539681E-01 +6 151.09198667 0.13162015183 +7 72.395278166 0.26860052203 +8 35.869510844 0.36827391093 +9 18.139906191 0.27108612944 +10 9.0466688944 0.76215338633E-01 P 5 - 1 253.71822146 -0.13729169381E-02 - 2 97.250818058 -0.10393811185E-01 - 3 42.034897960 -0.32204214612E-01 - 4 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6.6511702082 0.33657642375 +7 3.1354168338 0.34872040582 D 1 - 1 1.4393591843 1.0000000 +1 1.4393591843 0.20984536473 D 1 - 1 0.59350441438 1.0000000 +1 0.59350441438 1.0000000 D 1 - 1 0.23000000000 1.0000000 +1 0.2300000 1.0000000 D 1 - 1 0.76665512897E-01 1.0000000 +1 0.76665512897E-01 1.0000000 F 1 - 1 0.34070000000 1.0000000 +1 0.82570000000 1.0000000 F 1 - 1 0.82570000000 1.0000000 +1 0.34070000000 1.0000000 G 1 - 1 0.64910000000 1.0000000 +1 0.64910000000 1.0000000 KRYPTON S 11 - 1 11713823.0080000 0.56915790360E-05 - 2 1755253.3979000 0.44214471278E-04 - 3 399717.4192400 0.23227813842E-03 - 4 113285.7926000 0.97973661050E-03 - 5 36977.2052930 0.35537627541E-02 - 6 13355.0365800 0.11468673282E-01 - 7 5210.9012988 0.33241627469E-01 - 8 2162.1137020 0.85620725674E-01 - 9 943.29291023 0.18708766876 - 10 429.20724331 0.31497583326 - 11 202.40720840 0.33406191042 +1 11713823.0080000 0.56915790360E-05 +2 1755253.3979000 0.44214471278E-04 +3 399717.4192400 0.23227813842E-03 +4 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0.14074441124 1.0000000 +1 0.14074441124 1.0000000 S 1 - 1 0.56272458649E-01 1.0000000 +1 0.56272458649E-01 1.0000000 P 10 - 1 28609.3357670 0.60526369543E-04 - 2 6773.1236364 0.53786288403E-03 - 3 2199.8011079 0.30935356550E-02 - 4 841.50201590 0.13514318412E-01 - 5 356.92110288 0.47090086910E-01 - 6 162.71174351 0.12960370449 - 7 78.004264994 0.26607435646 - 8 38.682579997 0.36775851233 - 9 19.589158685 0.27406903542 - 10 9.7990863417 0.78773352304E-01 +1 28609.3357670 0.60526369543E-04 +2 6773.1236364 0.53786288403E-03 +3 2199.8011079 0.30935356550E-02 +4 841.50201590 0.13514318412E-01 +5 356.92110288 0.47090086910E-01 +6 162.71174351 0.12960370449 +7 78.004264994 0.26607435646 +8 38.682579997 0.36775851233 +9 19.589158685 0.27406903542 +10 9.7990863417 0.78773352304E-01 P 5 - 1 261.37786869 -0.16397212361E-02 - 2 100.09932146 -0.12034797573E-01 - 3 44.012139363 -0.34891485263E-01 - 4 10.854010739 0.25212650561 - 5 5.4351930182 0.57400781830 +1 261.37786869 -0.16397212361E-02 +2 100.09932146 -0.12034797573E-01 +3 44.012139363 -0.34891485263E-01 +4 10.854010739 0.25212650561 +5 5.4351930182 0.57400781830 P 1 - 1 2.7062805542 1.0000000 +1 2.7062805542 1.0000000 P 1 - 1 1.3195633408 1.0000000 +1 1.3195633408 1.0000000 P 1 - 1 0.58004455967 1.0000000 +1 0.58004455967 1.0000000 P 1 - 1 0.24329976264 1.0000000 +1 0.24329976264 1.0000000 P 1 - 1 0.96823725087E-01 1.0000000 +1 0.96823725087E-01 1.0000000 P 1 - 1 0.26906848533E-01 1.0000000 +1 0.26906848533E-01 1.0000000 D 7 - 1 665.35057386 0.59588702935E-03 - 2 200.17995366 0.54594260457E-02 - 3 77.545085570 0.27980992479E-01 - 4 33.677854345 0.94119165910E-01 - 5 15.624928334 0.21825215619 - 6 7.4427867423 0.33739971242 - 7 3.5336073535 0.35141418853 +1 665.35057386 0.59588702935E-03 +2 200.17995366 0.54594260457E-02 +3 77.545085570 0.27980992479E-01 +4 33.677854345 0.94119165910E-01 +5 15.624928334 0.21825215619 +6 7.4427867423 0.33739971242 +7 3.5336073535 0.35141418853 D 1 - 1 1.6363725142 1.0000000 +1 1.6363725142 0.20756718931 D 1 - 1 0.67845684728 1.0000000 +1 0.67845684728 1.0000000 D 1 - 1 0.27000000000 1.0000000 +1 0.2700000 1.0000000 D 1 - 1 0.90067366867E-01 1.0000000 +1 0.90067366867E-01 1.0000000 F 1 - 1 0.41300000000 1.0000000 +1 0.95570000000 1.0000000 F 1 - 1 0.95570000000 1.0000000 +1 0.41300000000 1.0000000 G 1 - 1 0.73950000000 1.0000000 +1 0.73950000000 1.0000000 RUBIDIUM S 2 - 1 7.4744618040 0.26999390986 - 2 6.7296180594 -0.42624989529 +1 7.4744618040 0.26999390986 +2 6.7296180594 -0.42624989529 S 1 - 1 2.7822883445 1.0000000 +1 2.7822883445 1.0000000 S 1 - 1 0.53494544647 1.0000000 +1 0.53494544647 1.0000000 S 1 - 1 0.22522959349 1.0000000 +1 0.22522959349 1.0000000 S 1 - 1 0.50765580412E-01 1.0000000 +1 0.50765580412E-01 1.0000000 S 1 - 1 0.26940281781E-01 1.0000000 +1 0.26940281781E-01 1.0000000 S 1 - 1 0.13051395489E-01 1.0000000 +1 0.13051395489E-01 1.0000000 P 4 - 1 5.9998960731 0.54568549670E-01 - 2 3.2040784712 -0.26447792498 - 3 0.86991979950 0.50033505958 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- 1 0.63364987829 1.0000000 +1 0.63364987829 1.0000000 S 1 - 1 0.28588739731 1.0000000 +1 0.28588739731 1.0000000 S 1 - 1 0.61938540840E-01 1.0000000 +1 0.61938540840E-01 1.0000000 S 1 - 1 0.31237518881E-01 1.0000000 +1 0.31237518881E-01 1.0000000 S 1 - 1 0.16266139051E-01 1.0000000 +1 0.16266139051E-01 1.0000000 P 4 - 1 7.6233499793 0.71548409039E-01 - 2 3.6643075442 -0.44232262175 - 3 0.97809648234 0.55690782709 - 4 0.77815253363 0.63437348922 +1 7.6233499793 0.71548409039E-01 +2 3.6643075442 -0.44232262175 +3 0.97809648234 0.55690782709 +4 0.77815253363 0.63437348922 P 1 - 1 0.40666316828 1.0000000 +1 0.40666316828 1.0000000 P 1 - 1 0.18725455934 1.0000000 +1 0.18725455934 1.0000000 P 1 - 1 0.56304594427E-01 1.0000000 +1 0.56304594427E-01 1.0000000 P 1 - 1 0.21826701680E-01 1.0000000 +1 0.21826701680E-01 1.0000000 D 2 - 1 4.3003648126 -0.43567751655E-02 - 2 0.84876551534 0.13176477946 +1 4.3003648126 -0.43567751655E-02 +2 0.84876551534 0.13176477946 D 1 - 1 0.29200562252 1.0000000 +1 0.29200562252 0.27410245307 D 1 - 1 0.94733990946E-01 1.0000000 +1 0.94733990946E-01 1.0000000 D 1 - 1 0.30479894317E-01 1.0000000 +1 0.30479894317E-01 1.0000000 F 1 - 1 0.99540000000 1.0000000 +1 0.9954000 1.0000000 YTTRIUM S 2 - 1 12.000000000 -0.27445870024 - 2 10.800000000 0.37995468727 +1 12.000000000 -0.27445870024 +2 10.800000000 0.37995468727 S 1 - 1 3.1007372195 1.0000000 +1 3.1007372195 1.0000000 S 1 - 1 0.74155427570 1.0000000 +1 0.74155427570 1.0000000 S 1 - 1 0.34176775775 1.0000000 +1 0.34176775775 1.0000000 S 1 - 1 0.79428797018E-01 1.0000000 +1 0.79428797018E-01 1.0000000 S 1 - 1 0.43308336524E-01 1.0000000 +1 0.43308336524E-01 1.0000000 S 1 - 1 0.21593224872E-01 1.0000000 +1 0.21593224872E-01 1.0000000 P 4 - 1 8.0336135138 0.73041700172E-01 - 2 4.0181723477 -0.41610436192 - 3 1.1052105890 0.55451897342 - 4 0.83219316692 0.62307196069 +1 8.0336135138 0.73041700172E-01 +2 4.0181723477 -0.41610436192 +3 1.1052105890 0.55451897342 +4 0.83219316692 0.62307196069 P 1 - 1 0.44762676666 1.0000000 +1 0.44762676666 1.0000000 P 1 - 1 0.20523347112 1.0000000 +1 0.20523347112 1.0000000 P 1 - 1 0.55045561759E-01 1.0000000 +1 0.55045561759E-01 1.0000000 P 1 - 1 0.22603027453E-01 1.0000000 +1 0.22603027453E-01 1.0000000 D 4 - 1 13.755105347 0.23830583863E-02 - 2 3.9629908552 -0.25068021047E-01 - 3 1.3427449755 0.22348991872 - 4 0.62579248108 0.55237929771 +1 13.755105347 0.23830583863E-02 +2 3.9629908552 -0.25068021047E-01 +3 1.3427449755 0.22348991872 +4 0.62579248108 0.55237929771 D 1 - 1 0.27632363958 1.0000000 +1 0.27632363958 1.0000000 D 1 - 1 0.11706987754 1.0000000 +1 0.11706987754 1.0000000 D 1 - 1 0.46601501035E-01 1.0000000 +1 0.46601501035E-01 1.0000000 F 1 - 1 0.76291000000 1.0000000 +1 0.7629100 1.0000000 F 1 - 1 0.26515000000 1.0000000 +1 0.2651500 1.0000000 F 1 - 1 0.92150000000E-01 1.0000000 +1 0.0921500 1.0000000 G 1 - 1 0.11149000000 1.0000000 +1 0.1114900 1.0000000 ZIRCONIUM S 2 - 1 13.000000000 0.30219052022 - 2 11.750000000 -0.41145056914 +1 13.000000000 0.30219052022 +2 11.750000000 -0.41145056914 S 1 - 1 3.3679085035 1.0000000 +1 3.3679085035 1.0000000 S 1 - 1 0.83813257389 1.0000000 +1 0.83813257389 1.0000000 S 1 - 1 0.39094081796 1.0000000 +1 0.39094081796 1.0000000 S 1 - 1 0.12165103956 1.0000000 +1 0.12165103956 1.0000000 S 1 - 1 0.68995924030E-01 1.0000000 +1 0.68995924030E-01 1.0000000 S 1 - 1 0.28131941438E-01 1.0000000 +1 0.28131941438E-01 1.0000000 P 4 - 1 8.6639962104 0.73773984271E-01 - 2 4.4109566148 -0.40022747074 - 3 1.2360133871 0.54947233625 - 4 0.87445820593 0.61937721413 +1 8.6639962104 0.73773984271E-01 +2 4.4109566148 -0.40022747074 +3 1.2360133871 0.54947233625 +4 0.87445820593 0.61937721413 P 1 - 1 0.47713887642 1.0000000 +1 0.47713887642 1.0000000 P 1 - 1 0.21764845261 1.0000000 +1 0.21764845261 1.0000000 P 1 - 1 0.57837163627E-01 1.0000000 +1 0.57837163627E-01 1.0000000 P 1 - 1 0.20242456645E-01 1.0000000 +1 0.20242456645E-01 1.0000000 D 4 - 1 14.106535710 0.29285547494E-02 - 2 5.0597471810 -0.19680100129E-01 - 3 1.4340490314 0.24763912308 - 4 0.65933129072 0.53572735030 +1 14.106535710 0.29285547494E-02 +2 5.0597471810 -0.19680100129E-01 +3 1.4340490314 0.24763912308 +4 0.65933129072 0.53572735030 D 1 - 1 0.28894952351 1.0000000 +1 0.28894952351 1.0000000 D 1 - 1 0.12160731860 1.0000000 +1 0.12160731860 1.0000000 D 1 - 1 0.48470078407E-01 1.0000000 +1 0.48470078407E-01 1.0000000 F 1 - 1 1.1417100000 1.0000000 +1 1.1417100 1.0000000 F 1 - 1 0.39261000000 1.0000000 +1 0.3926100 1.0000000 F 1 - 1 0.13501000000 1.0000000 +1 0.1350100 1.0000000 G 1 - 1 0.28989000000 1.0000000 +1 0.2898900 1.0000000 NIOBIUM S 2 - 1 13.500000000 -0.32410606901 - 2 12.200000000 0.44773333772 +1 13.500000000 -0.32410606901 +2 12.200000000 0.44773333772 S 1 - 1 3.7169274051 1.0000000 +1 3.7169274051 1.0000000 S 1 - 1 0.90652488058 1.0000000 +1 0.90652488058 1.0000000 S 1 - 1 0.41577606051 1.0000000 +1 0.41577606051 1.0000000 S 1 - 1 0.11042511303 1.0000000 +1 0.11042511303 1.0000000 S 1 - 1 0.62821821279E-01 1.0000000 +1 0.62821821279E-01 1.0000000 S 1 - 1 0.28016289999E-01 1.0000000 +1 0.28016289999E-01 1.0000000 P 4 - 1 9.3098091725 0.73705483583E-01 - 2 4.8178682975 -0.38234456657 - 3 1.3632838380 0.54987821838 - 4 0.90647526151 0.61931035808 +1 9.3098091725 0.73705483583E-01 +2 4.8178682975 -0.38234456657 +3 1.3632838380 0.54987821838 +4 0.90647526151 0.61931035808 P 1 - 1 0.50089563075 1.0000000 +1 0.50089563075 1.0000000 P 1 - 1 0.22793279437 1.0000000 +1 0.22793279437 1.0000000 P 1 - 1 0.60000000000E-01 1.0000000 +1 0.60000000000E-01 1.0000000 P 1 - 1 0.20600000000E-01 1.0000000 +1 0.20600000000E-01 1.0000000 D 4 - 1 17.364404474 0.26413526976E-02 - 2 5.3680385855 -0.20806369564E-01 - 3 1.6586089067 0.24555637053 - 4 0.78121461396 0.53651499644 +1 17.364404474 0.26413526976E-02 +2 5.3680385855 -0.20806369564E-01 +3 1.6586089067 0.24555637053 +4 0.78121461396 0.53651499644 D 1 - 1 0.34874234803 1.0000000 +1 0.34874234803 1.0000000 D 1 - 1 0.14844540532 1.0000000 +1 0.14844540532 1.0000000 D 1 - 1 0.59334919015E-01 1.0000000 +1 0.59334919015E-01 1.0000000 F 1 - 1 1.5360500000 1.0000000 +1 1.5360500 1.0000000 F 1 - 1 0.52270000000 1.0000000 +1 0.5227000 1.0000000 F 1 - 1 0.17787000000 1.0000000 +1 0.1778700 1.0000000 G 1 - 1 0.46829000000 1.0000000 +1 0.4682900 1.0000000 MOLYBDENUM S 3 - 1 15.000000000 0.57082903143E-01 - 2 13.500000000 -0.66824799324 - 3 12.571764111 0.75521146249 +1 15.000000000 0.57082903143E-01 +2 13.500000000 -0.66824799324 +3 12.571764111 0.75521146249 S 1 - 1 4.1304342348 1.0000000 +1 4.1304342348 1.0000000 S 1 - 1 0.96478113331 1.0000000 +1 0.96478113331 1.0000000 S 1 - 1 0.43736648981 1.0000000 +1 0.43736648981 1.0000000 S 1 - 1 0.11318605514 1.0000000 +1 0.11318605514 1.0000000 S 1 - 1 0.57579423658E-01 1.0000000 +1 0.57579423658E-01 1.0000000 S 1 - 1 0.27018151462E-01 1.0000000 +1 0.27018151462E-01 1.0000000 P 4 - 1 9.1087343439 0.10192125262 - 2 5.3495476626 -0.38460279534 - 3 1.4870196599 0.53457134734 - 4 0.90585473836 0.61724117143 +1 9.1087343439 0.10192125262 +2 5.3495476626 -0.38460279534 +3 1.4870196599 0.53457134734 +4 0.90585473836 0.61724117143 P 1 - 1 0.50141240214 1.0000000 +1 0.50141240214 1.0000000 P 1 - 1 0.23286318145 1.0000000 +1 0.23286318145 1.0000000 P 1 - 1 0.62000000000E-01 1.0000000 +1 0.62000000000E-01 1.0000000 P 1 - 1 0.21000000000E-01 1.0000000 +1 0.21000000000E-01 1.0000000 D 4 - 1 17.215377137 0.30147475909E-02 - 2 5.8496916871 -0.28923836319E-01 - 3 1.8232967249 0.25398642015 - 4 0.86970233105 0.52725603860 +1 17.215377137 0.30147475909E-02 +2 5.8496916871 -0.28923836319E-01 +3 1.8232967249 0.25398642015 +4 0.86970233105 0.52725603860 D 1 - 1 0.39461697588 1.0000000 +1 0.39461697588 1.0000000 D 1 - 1 0.17084141240 1.0000000 +1 0.17084141240 1.0000000 D 1 - 1 0.69272819629E-01 1.0000000 +1 0.69272819629E-01 1.0000000 F 1 - 1 1.9462500000 1.0000000 +1 1.9462500 1.0000000 F 1 - 1 0.65545000000 1.0000000 +1 0.6554500 1.0000000 F 1 - 1 0.22074000000 1.0000000 +1 0.2207400 1.0000000 G 1 - 1 0.64670000000 1.0000000 +1 0.6467000 1.0000000 TECHNETIUM S 3 - 1 15.000000000 -0.31349221639 - 2 13.500000000 0.44793618799 - 3 7.1022525122 0.20051786822E-01 +1 15.000000000 -0.31349221639 +2 13.500000000 0.44793618799 +3 7.1022525122 0.20051786822E-01 S 1 - 1 4.4415995038 1.0000000 +1 4.4415995038 1.0000000 S 1 - 1 1.0660127848 1.0000000 +1 1.0660127848 1.0000000 S 1 - 1 0.48568559673 1.0000000 +1 0.48568559673 1.0000000 S 1 - 1 0.12654965451 1.0000000 +1 0.12654965451 1.0000000 S 1 - 1 0.66997954399E-01 1.0000000 +1 0.66997954399E-01 1.0000000 S 1 - 1 0.29822104753E-01 1.0000000 +1 0.29822104753E-01 1.0000000 P 4 - 1 10.298029968 0.83867175334E-01 - 2 5.7213792785 -0.36246957884 - 3 1.6296063991 0.53649463822 - 4 0.97528623230 0.61837212480 +1 10.298029968 0.83867175334E-01 +2 5.7213792785 -0.36246957884 +3 1.6296063991 0.53649463822 +4 0.97528623230 0.61837212480 P 1 - 1 0.53997625690 1.0000000 +1 0.53997625690 1.0000000 P 1 - 1 0.25172025379 1.0000000 +1 0.25172025379 1.0000000 P 1 - 1 0.64000000000E-01 1.0000000 +1 0.64000000000E-01 1.0000000 P 1 - 1 0.21500000000E-01 1.0000000 +1 0.21500000000E-01 1.0000000 D 4 - 1 18.617708386 0.27056783609E-02 - 2 5.8369803972 -0.35968645824E-01 - 3 2.0921979438 0.21334851537 - 4 1.0148117201 0.45713971996 +1 18.617708386 0.27056783609E-02 +2 5.8369803972 -0.35968645824E-01 +3 2.0921979438 0.21334851537 +4 1.0148117201 0.45713971996 D 1 - 1 0.46154215497 1.0000000 +1 0.46154215497 1.0000000 D 1 - 1 0.19795071041 1.0000000 +1 0.19795071041 1.0000000 D 1 - 1 0.78619872304E-01 1.0000000 +1 0.78619872304E-01 1.0000000 F 1 - 1 2.3724000000 1.0000000 +1 2.3724000 1.0000000 F 1 - 1 0.79080000000 1.0000000 +1 0.7908000 1.0000000 F 1 - 1 0.26360000000 1.0000000 +1 0.2636000 1.0000000 G 1 - 1 0.82510000000 1.0000000 +1 0.8251000 1.0000000 RUTHENIUM S 3 - 1 15.000000000 0.40205707045 - 2 13.500000000 -0.59417167365 - 3 7.2130868530 0.12541032854 +1 15.000000000 0.40205707045 +2 13.500000000 -0.59417167365 +3 7.2130868530 0.12541032854 S 1 - 1 4.5405901225 1.0000000 +1 4.5405901225 1.0000000 S 1 - 1 1.1904973723 1.0000000 +1 1.1904973723 1.0000000 S 1 - 1 0.54307531590 1.0000000 +1 0.54307531590 1.0000000 S 1 - 1 0.13700563039 1.0000000 +1 0.13700563039 1.0000000 S 1 - 1 0.73396375028E-01 1.0000000 +1 0.73396375028E-01 1.0000000 S 1 - 1 0.31250715458E-01 1.0000000 +1 0.31250715458E-01 1.0000000 P 4 - 1 11.388100061 0.55871461629E-01 - 2 6.1591005666 -0.25808446847 - 3 1.7320431063 0.42924265341 - 4 1.0194857402 0.43313353048 +1 11.388100061 0.55871461629E-01 +2 6.1591005666 -0.25808446847 +3 1.7320431063 0.42924265341 +4 1.0194857402 0.43313353048 P 1 - 1 0.58131419111 1.0000000 +1 0.58131419111 1.0000000 P 1 - 1 0.27290530268 1.0000000 +1 0.27290530268 1.0000000 P 1 - 1 0.66000000000E-01 1.0000000 +1 0.66000000000E-01 1.0000000 P 1 - 1 0.22000000000E-01 1.0000000 +1 0.22000000000E-01 1.0000000 D 4 - 1 18.598247778 0.31556859652E-02 - 2 6.7883773752 -0.34551060293E-01 - 3 2.2470797667 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1.0000000 S 1 - 1 0.89080450794E-01 1.0000000 +1 0.89080450794E-01 1.0000000 S 1 - 1 0.34131567514E-01 1.0000000 +1 0.34131567514E-01 1.0000000 P 4 - 1 11.839425278 0.59787418531E-01 - 2 6.6953652636 -0.24743454054 - 3 1.8333616287 0.42987003231 - 4 1.0267931770 0.42547313311 +1 11.839425278 0.59787418531E-01 +2 6.6953652636 -0.24743454054 +3 1.8333616287 0.42987003231 +4 1.0267931770 0.42547313311 P 1 - 1 0.58071767020 1.0000000 +1 0.58071767020 1.0000000 P 1 - 1 0.27907753269 1.0000000 +1 0.27907753269 1.0000000 P 1 - 1 0.67108954625E-01 1.0000000 +1 0.67108954625E-01 1.0000000 P 1 - 1 0.22101542156E-01 1.0000000 +1 0.22101542156E-01 1.0000000 D 4 - 1 26.341167176 0.20623159685E-02 - 2 7.8709462705 -0.17239329053E-01 - 3 2.5989970939 0.17284839402 - 4 1.2613435752 0.36282102279 +1 26.341167176 0.20623159685E-02 +2 7.8709462705 -0.17239329053E-01 +3 2.5989970939 0.17284839402 +4 1.2613435752 0.36282102279 D 1 - 1 0.57578407979 1.0000000 +1 0.57578407979 1.0000000 D 1 - 1 0.24725174897 1.0000000 +1 0.24725174897 1.0000000 D 1 - 1 0.97531210324E-01 1.0000000 +1 0.97531210324E-01 1.0000000 F 1 - 1 3.2739100000 1.0000000 +1 3.2739100 1.0000000 F 1 - 1 1.0949900000 1.0000000 +1 1.0949900 1.0000000 F 1 - 1 0.36623000000 1.0000000 +1 0.3662300 1.0000000 G 1 - 1 1.1935000000 1.0000000 +1 1.1935000 1.0000000 PALLADIUM S 3 - 1 15.262399331 0.44145727454 - 2 13.721983176 -0.70293005979 - 3 4.8448286268 0.36095390108 +1 15.262399331 0.44145727454 +2 13.721983176 -0.70293005979 +3 4.8448286268 0.36095390108 S 1 - 1 8.7309326588 1.0000000 +1 8.7309326588 1.0000000 S 1 - 1 1.4357564094 1.0000000 +1 1.4357564094 1.0000000 S 1 - 1 0.66088433720 1.0000000 +1 0.66088433720 1.0000000 S 1 - 1 0.20897212790 1.0000000 +1 0.20897212790 1.0000000 S 1 - 1 0.91936735872E-01 1.0000000 +1 0.91936735872E-01 1.0000000 S 1 - 1 0.34733479706E-01 1.0000000 +1 0.34733479706E-01 1.0000000 P 4 - 1 12.585237008 0.60002003747E-01 - 2 7.2058104839 -0.24022183118 - 3 1.9558705640 0.43424940067 - 4 1.0534418618 0.42084436088 +1 12.585237008 0.60002003747E-01 +2 7.2058104839 -0.24022183118 +3 1.9558705640 0.43424940067 +4 1.0534418618 0.42084436088 P 1 - 1 0.59809389552 1.0000000 +1 0.59809389552 1.0000000 P 1 - 1 0.30362411297 1.0000000 +1 0.30362411297 1.0000000 P 1 - 1 0.88000000000E-01 1.0000000 +1 0.88000000000E-01 1.0000000 P 1 - 1 0.30000000000E-01 1.0000000 +1 0.30000000000E-01 1.0000000 D 4 - 1 28.840985892 0.21131470308E-02 - 2 8.4584163440 -0.17913194955E-01 - 3 2.8648941754 0.17165507663 - 4 1.3966488847 0.36149251150 +1 28.840985892 0.21131470308E-02 +2 8.4584163440 -0.17913194955E-01 +3 2.8648941754 0.17165507663 +4 1.3966488847 0.36149251150 D 1 - 1 0.63921677230 1.0000000 +1 0.63921677230 1.0000000 D 1 - 1 0.27502319836 1.0000000 +1 0.27502319836 1.0000000 D 1 - 1 0.10829940074 1.0000000 +1 0.10829940074 1.0000000 F 1 - 1 3.7200000000 1.0000000 +1 3.7200000 1.0000000 F 1 - 1 1.2462900000 1.0000000 +1 1.2462900 1.0000000 F 1 - 1 0.41754000000 1.0000000 +1 0.4175400 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0.52564427657 1.0000000 P 1 - 1 0.23694908895 1.0000000 +1 0.23694908895 1.0000000 P 1 - 1 0.66457980332E-01 1.0000000 +1 0.66457980332E-01 1.0000000 P 1 - 1 0.21864839286E-01 1.0000000 +1 0.21864839286E-01 1.0000000 D 4 - 1 32.147961274 0.34564677092E-02 - 2 9.0323725307 -0.28135297216E-01 - 3 3.1673540854 0.26999486025 - 4 1.5519381135 0.57666767772 +1 32.147961274 0.34564677092E-02 +2 9.0323725307 -0.28135297216E-01 +3 3.1673540854 0.26999486025 +4 1.5519381135 0.57666767772 D 1 - 1 0.71310284000 1.0000000 +1 0.71310284000 1.0000000 D 1 - 1 0.30749741551 1.0000000 +1 0.30749741551 1.0000000 D 1 - 1 0.12094304210 1.0000000 +1 0.12094304210 1.0000000 F 1 - 1 4.1631100000 1.0000000 +1 4.1631100 1.0000000 F 1 - 1 1.3971100000 1.0000000 +1 1.3971100 1.0000000 F 1 - 1 0.46886000000 1.0000000 +1 0.4688600 1.0000000 G 1 - 1 1.5619000000 1.0000000 +1 1.5619000 1.0000000 CADMIUM S 4 - 1 269.30016289 0.62688949336E-03 - 2 18.554269093 -0.43456616075 - 3 16.729943183 0.66043072415 - 4 11.768546646 -0.11793513277 +1 269.30016289 0.62688949336E-03 +2 18.554269093 -0.43456616075 +3 16.729943183 0.66043072415 +4 11.768546646 -0.11793513277 S 1 - 1 6.1816604427 1.0000000 +1 6.1816604427 1.0000000 S 1 - 1 1.5775743989 1.0000000 +1 1.5775743989 1.0000000 S 1 - 1 0.71857981187 1.0000000 +1 0.71857981187 1.0000000 S 1 - 1 0.16433138409 1.0000000 +1 0.16433138409 1.0000000 S 1 - 1 0.76794158768E-01 1.0000000 +1 0.76794158768E-01 1.0000000 S 1 - 1 0.34377199848E-01 1.0000000 +1 0.34377199848E-01 1.0000000 P 4 - 1 14.107678180 0.70307291426E-01 - 2 8.2750040714 -0.26474818030 - 3 2.2507338323 0.47494851120 - 4 1.1914970238 0.46327020832 +1 14.107678180 0.70307291426E-01 +2 8.2750040714 -0.26474818030 +3 2.2507338323 0.47494851120 +4 1.1914970238 0.46327020832 P 1 - 1 0.66041257699 1.0000000 +1 0.66041257699 1.0000000 P 1 - 1 0.33804403770 1.0000000 +1 0.33804403770 1.0000000 P 1 - 1 0.96004037879E-01 1.0000000 +1 0.96004037879E-01 1.0000000 P 1 - 1 0.33681030012E-01 1.0000000 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+1 0.377400000 1.0000000 ANTIMONY S 9 - 1 12339.3165550 0.38545231046E-04 - 2 1854.7043271 0.27702166404E-03 - 3 418.44441772 0.11161923778E-02 - 4 96.965111109 0.28828055377E-02 - 5 28.537960267 -0.60556405021E-01 - 6 17.862907144 0.27988835315 - 7 8.4541754812 -0.54748479396 - 8 5.2813981306 -0.30336289748 - 9 2.3194618632 0.68093278701 +1 12339.3165550 0.38545231046E-04 +2 1854.7043271 0.27702166404E-03 +3 418.44441772 0.11161923778E-02 +4 96.965111109 0.28828055377E-02 +5 28.537960267 -0.60556405021E-01 +6 17.862907144 0.27988835315 +7 8.4541754812 -0.54748479396 +8 5.2813981306 -0.30336289748 +9 2.3194618632 0.68093278701 S 3 - 1 25.336266601 0.22414355064E-01 - 2 12.477043309 -0.14737811818 - 3 3.0723142741 0.53278468779 +1 25.336266601 0.22414355064E-01 +2 12.477043309 -0.14737811818 +3 3.0723142741 0.53278468779 S 1 - 1 1.2167512076 1.0000000 +1 1.2167512076 1.0000000 S 1 - 1 0.60174774699 1.0000000 +1 0.60174774699 1.0000000 S 1 - 1 0.28323936354 1.0000000 +1 0.28323936354 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1.0000000 +1 0.11120161090 1.0000000 P 1 - 1 0.48206685448E-01 1.0000000 +1 0.48206685448E-01 1.0000000 D 8 - 1 142.61790051 0.34691704136E-03 - 2 40.920334292 0.27417583490E-02 - 3 10.854520545 -0.33847404142E-01 - 4 8.3926457719 0.42753986065E-01 - 5 4.1806878019 0.16545099365 - 6 2.5346474124 0.26821979719 - 7 1.5175455555 0.31482077294 - 8 0.86799625994 0.25485913704 +1 142.61790051 0.34691704136E-03 +2 40.920334292 0.27417583490E-02 +3 10.854520545 -0.33847404142E-01 +4 8.3926457719 0.42753986065E-01 +5 4.1806878019 0.16545099365 +6 2.5346474124 0.26821979719 +7 1.5175455555 0.31482077294 +8 0.86799625994 0.25485913704 D 1 - 1 0.47323070711 1.0000000 +1 0.47323070711 1.0000000 D 1 - 1 0.24111763234 1.0000000 +1 0.24111763234 1.0000000 D 1 - 1 0.10080000000 1.0000000 +1 0.10080000000 1.0000000 D 1 - 1 0.42644475881E-01 1.0000000 +1 0.42644475881E-01 1.0000000 F 1 - 1 0.48490000000 1.0000000 +1 5.6265581363 1.0000000 F 1 - 1 0.20490000000 1.0000000 +1 1.7880600000 1.0000000 F 1 - 1 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0.33216214821E-01 1.0000000 D 1 - 1 0.11409380652E-01 1.0000000 +1 0.11409380652E-01 1.0000000 F 1 - 1 0.58777000000 1.0000000 +1 0.5877700 1.0000000 BARIUM S 2 - 1 5.7000000000 1.3292982002 - 2 5.2043612469 -1.7367497134 +1 5.7000000000 1.3292982002 +2 5.2043612469 -1.7367497134 S 1 - 1 2.1475437282 1.0000000 +1 2.1475437282 1.0000000 S 1 - 1 0.41033660537 1.0000000 +1 0.41033660537 1.0000000 S 1 - 1 0.18393532770 1.0000000 +1 0.18393532770 1.0000000 S 1 - 1 0.72521216545E-01 1.0000000 +1 0.72521216545E-01 1.0000000 S 1 - 1 0.34526334903E-01 1.0000000 +1 0.34526334903E-01 1.0000000 S 1 - 1 0.16157891872E-01 1.0000000 +1 0.16157891872E-01 1.0000000 P 4 - 1 5.6000000000 0.51385026013 - 2 5.1104879274 -0.70529238864 - 3 2.5006544803 0.42822329830 - 4 0.51947995345 -0.57125984472 +1 5.6000000000 0.51385026013 +2 5.1104879274 -0.70529238864 +3 2.5006544803 0.42822329830 +4 0.51947995345 -0.57125984472 P 1 - 1 0.24536994841 1.0000000 +1 0.24536994841 1.0000000 P 1 - 1 0.11256056700 1.0000000 +1 0.11256056700 1.0000000 P 1 - 1 0.34917622027E-01 1.0000000 +1 0.34917622027E-01 1.0000000 P 1 - 1 0.16320065666E-01 1.0000000 +1 0.16320065666E-01 1.0000000 D 3 - 1 2.7000000000 0.14372069824 - 2 2.3460740881 -0.19565347309 - 3 0.39553542609 0.29963058552 +1 2.7000000000 .14372069823827 +2 2.3460740881 -.19565347309413 +3 0.39553542609 .29963058551591 D 1 - 1 0.12967935859 1.0000000 +1 0.12967935859 1.0000000 D 1 - 1 0.40463066544E-01 1.0000000 +1 0.40463066544E-01 1.0000000 +F 4 +1 10.00 0.073 +2 3.20 0.210 +3 1.00 0.350 +4 0.32 0.360 F 1 - 1 0.65760000000 1.0000000 +1 .08788 1.0000000 +G 1 +1 .5 1.0000000 LANTHANUM S 3 - 1 26.077272000 0.23198684846E-02 - 2 5.7127838000 -0.29787719611 - 3 4.4057848000 0.70022722515 +1 26.077272000 0.23198684846E-02 +2 5.7127838000 -0.29787719611 +3 4.4057848000 0.70022722515 S 1 - 1 2.1315325829 1.0000000 +1 2.1315325829 1.0000000 S 1 - 1 0.49385808956 1.0000000 +1 0.49385808956 1.0000000 S 1 - 1 0.23595687888 1.0000000 +1 0.23595687888 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1.0000000 +1 0.78780423402E-01 1.0000000 D 1 - 1 0.35000047794E-01 1.0000000 +1 0.35000047794E-01 1.0000000 F 1 - 1 0.65580000000 1.0000000 +1 0.6558000 1.0000000 F 1 - 1 0.25683000000 1.0000000 +1 0.2568300 1.0000000 F 1 - 1 0.10058000000 1.0000000 +1 0.1005800 1.0000000 G 1 - 1 0.17907000000 1.0000000 +1 0.1790700 1.0000000 HAFNIUM S 4 - 1 24.000000000 0.19369448644 - 2 16.000000000 -3.5064630782 - 3 14.400000000 4.3082581000 - 4 10.304504667 -0.91045809742 +1 24.000000000 0.19369448644 +2 16.000000000 -3.5064630782 +3 14.400000000 4.3082581000 +4 10.304504667 -0.91045809742 S 1 - 1 3.8372797792 1.0000000 +1 3.8372797792 1.0000000 S 1 - 1 0.94649028050 1.0000000 +1 0.94649028050 1.0000000 S 1 - 1 0.44397931299 1.0000000 +1 0.44397931299 1.0000000 S 1 - 1 0.13656009445 1.0000000 +1 0.13656009445 1.0000000 S 1 - 1 0.66549732509E-01 1.0000000 +1 0.66549732509E-01 1.0000000 S 1 - 1 0.28719110054E-01 1.0000000 +1 0.28719110054E-01 1.0000000 P 4 - 1 17.000000000 -0.30316491880E-01 - 2 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1.1937124184 0.51790141155 P 1 - 1 0.57889707053 1.0000000 +1 0.57889707053 1.0000000 P 1 - 1 0.27225198801 1.0000000 +1 0.27225198801 1.0000000 P 1 - 1 0.10000000000 1.0000000 +1 0.10000000000 1.0000000 P 1 - 1 0.41700000000E-01 1.0000000 +1 0.41700000000E-01 1.0000000 P 1 - 1 0.20413673674E-01 1.0000000 +1 0.20413673674E-01 1.0000000 D 3 - 1 7.1419762952 0.88606814221E-01 - 2 5.7696869171 -0.17156962221 - 3 1.2199483941 0.53547693505 +1 7.1419762952 0.88606814221E-01 +2 5.7696869171 -0.17156962221 +3 1.2199483941 0.53547693505 D 1 - 1 0.52366034246 1.0000000 +1 0.52366034246 1.0000000 D 1 - 1 0.21384808767 1.0000000 +1 0.21384808767 1.0000000 D 1 - 1 0.80254256735E-01 1.0000000 +1 0.80254256735E-01 1.0000000 F 1 - 1 0.95070000000 1.0000000 +1 0.9507000 1.0000000 F 1 - 1 0.37386000000 1.0000000 +1 0.3738600 1.0000000 F 1 - 1 0.14702000000 1.0000000 +1 0.1470200 1.0000000 G 1 - 1 0.40165000000 1.0000000 +1 0.4016500 1.0000000 TUNGSTEN S 4 - 1 22.106487883 0.66320504570 - 2 18.958062620 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4.1714667981 1.0000000 +1 4.1714667981 1.0000000 S 1 - 1 1.1944213976 1.0000000 +1 1.1944213976 1.0000000 S 1 - 1 0.56755447797 1.0000000 +1 0.56755447797 1.0000000 S 1 - 1 0.17533854868 1.0000000 +1 0.17533854868 1.0000000 S 1 - 1 0.82014250464E-01 1.0000000 +1 0.82014250464E-01 1.0000000 S 1 - 1 0.34607892740E-01 1.0000000 +1 0.34607892740E-01 1.0000000 P 4 - 1 18.000000000 -0.26890962397E-01 - 2 12.318606250 0.99711498502E-01 - 3 5.3719234505 -0.29289398145 - 4 1.3506646748 0.51466301434 +1 18.000000000 -0.26890962397E-01 +2 12.318606250 0.99711498502E-01 +3 5.3719234505 -0.29289398145 +4 1.3506646748 0.51466301434 P 1 - 1 0.66212816808 1.0000000 +1 0.66212816808 1.0000000 P 1 - 1 0.31071385193 1.0000000 +1 0.31071385193 1.0000000 P 1 - 1 0.10800000000 1.0000000 +1 0.10800000000 1.0000000 P 1 - 1 0.45000000000E-01 1.0000000 +1 0.45000000000E-01 1.0000000 P 1 - 1 0.21930251666E-01 1.0000000 +1 0.21930251666E-01 1.0000000 D 3 - 1 7.7352877672 0.83901798556E-01 - 2 6.0949443610 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-0.23853762000 - 2 7.7962017000 0.28579119000 - 3 0.66871758000 0.46050656000 +1 8.4681300000 -0.23853762000 +2 7.7962017000 0.28579119000 +3 0.66871758000 0.46050656000 P 1 - 1 0.59152423927 1.0000000 +1 0.59152423927 1.0000000 P 1 - 1 0.24444843795 1.0000000 +1 0.24444843795 1.0000000 P 1 - 1 0.11018922460 1.0000000 +1 0.11018922460 1.0000000 P 1 - 1 0.48149776000E-01 1.0000000 +1 0.48149776000E-01 1.0000000 P 1 - 1 0.16630967796E-01 1.0000000 +1 0.16630967796E-01 1.0000000 D 7 - 1 73.649818245 0.43310334586E-03 - 2 16.743441686 0.69436968591E-02 - 3 5.8163048812 -0.83799240387 - 4 5.6493757173 0.79372183416 - 5 2.4547686106 0.29055549251 - 6 1.3909015593 0.38177920670 - 7 0.78934505572 0.29342954208 +1 73.649818245 0.43310334585847E-03 +2 16.743441686 0.69436968591148E-02 +3 5.8163048812 -0.83799240387068 +4 5.6493757173 0.79372183416095 +5 2.4547686106 0.29055549251205 +6 1.3909015593 0.38177920669704 +7 0.78934505572 0.29342954207529 D 1 - 1 0.44107648549 1.0000000 +1 0.44107648549 1.0000000 D 1 - 1 0.23631248810 1.0000000 +1 0.23631248810 1.0000000 D 1 - 1 0.10930000000 1.0000000 +1 0.10930000000 1.0000000 D 1 - 1 0.43600758103E-01 1.0000000 +1 0.43600758103E-01 1.0000000 F 1 - 1 0.48940000000 1.0000000 +1 2.8220658714 1.0000000 F 1 - 1 0.20020000000 1.0000000 +1 1.3122000000 1.0000000 F 1 - 1 1.3122000000 1.0000000 +1 0.489400000 1.0000000 F 1 - 1 2.8220658714 1.0000000 +1 0.200200000 1.0000000 G 1 - 1 0.40740000000 1.0000000 +1 0.407400000 1.0000000 ASTATINE S 9 - 1 9090.2800000 0.35000000000E-04 - 2 1373.0700000 0.24200000000E-03 - 3 307.95000000 0.81500000000E-03 - 4 48.017600000 0.84650000000E-02 - 5 23.909900000 -0.14733300000 - 6 14.933400000 0.63241500000 - 7 9.3317100000 -0.61640600000 - 8 5.8320600000 -0.61925800000 - 9 2.2878700000 0.78512400000 +1 9090.2800000 0.35000000000E-04 +2 1373.0700000 0.24200000000E-03 +3 307.95000000 0.81500000000E-03 +4 48.017600000 0.84650000000E-02 +5 23.909900000 -0.14733300000 +6 14.933400000 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8.1606100000 -0.40887500000 +5 5.0980800000 -0.16407000000E-01 +6 2.3787600000 0.58817200000 +7 1.2375500000 0.50099700000 P 3 - 1 8.7977584321 -0.23832810213 - 2 8.0996431502 0.28585830834 - 3 0.67629719775 0.46050935965 +1 8.7977584321 -0.23832810213 +2 8.0996431502 0.28585830834 +3 0.67629719775 0.46050935965 P 1 - 1 0.60785017930 1.0000000 +1 0.60785017930 1.0000000 P 1 - 1 0.26116561417 1.0000000 +1 0.26116561417 1.0000000 P 1 - 1 0.11948611257 1.0000000 +1 0.11948611257 1.0000000 P 1 - 1 0.52899086095E-01 1.0000000 +1 0.52899086095E-01 1.0000000 P 1 - 1 0.15692454478E-01 1.0000000 +1 0.15692454478E-01 1.0000000 D 7 - 1 76.152584155 0.54645145370E-03 - 2 17.982092186 0.70498116717E-02 - 3 5.8900316564 -0.59711331046 - 4 5.6001503121 0.56517203927 - 5 2.4782622062 0.32344318344 - 6 1.3928750256 0.39511263456 - 7 0.78560551382 0.27094838862 +1 76.152584155 0.54645145370E-03 +2 17.982092186 0.70498116717E-02 +3 5.8900316564 -0.59711331046 +4 5.6001503121 0.56517203927 +5 2.4782622062 0.32344318344 +6 1.3928750256 0.39511263456 +7 0.78560551382 0.27094838862 D 1 - 1 0.44173978741 1.0000000 +1 0.44173978741 1.0000000 D 1 - 1 0.24984733563 1.0000000 +1 0.24984733563 1.0000000 D 1 - 1 0.12700000000 1.0000000 +1 0.12700000000 1.0000000 D 1 - 1 0.50459262594E-01 1.0000000 +1 0.50459262594E-01 1.0000000 F 1 - 1 0.53890000000 1.0000000 +1 3.0086421207 1.0000000 F 1 - 1 0.22870000000 1.0000000 +1 1.4237200000 1.0000000 F 1 - 1 1.4237200000 1.0000000 +1 0.538900000 1.0000000 F 1 - 1 3.0086421207 1.0000000 +1 0.228700000 1.0000000 G 1 - 1 0.43630000000 1.0000000 +1 0.436300000 1.0000000 RADON S 9 - 1 12715.6000000 0.47000000000E-04 - 2 1913.3000000 0.33800000000E-03 - 3 429.95600000 0.12800000000E-02 - 4 100.97800000 0.27820000000E-02 - 5 24.470800000 -0.10042100000 - 6 15.292200000 0.53982400000 - 7 9.5548300000 -0.57385600000 - 8 5.9666100000 -0.61000000000 - 9 2.3893900000 0.79325300000 +1 12715.6000000 0.47000000000E-04 +2 1913.3000000 0.33800000000E-03 +3 429.95600000 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183.73000000 0.12900000000E-03 +2 54.689700000 0.94900000000E-03 +3 16.425500000 0.10100000000E-01 +4 7.3050000000 -0.87309000000E-01 +5 4.2747700000 0.71452000000E-01 +6 2.6114200000 0.29537800000 +7 1.5667400000 0.35873100000 +8 0.96097900000 0.25612000000 D 1 - 1 0.59653500000 1.0000000 +1 0.59653500000 1.0000000 D 1 - 1 0.34202800000 1.0000000 +1 0.34202800000 1.0000000 D 1 - 1 0.15160000000 1.0000000 +1 0.15160000000 1.0000000 D 1 - 1 0.59685507179E-01 1.0000000 +1 0.59685507179E-01 1.0000000 F 1 - 1 0.59400000000 1.0000000 +1 3.2498641894 1.0000000 F 1 - 1 0.26840000000 1.0000000 +1 1.5556400000 1.0000000 F 1 - 1 1.5556400000 1.0000000 +1 0.594000000 1.0000000 F 1 - 1 3.2498641894 1.0000000 +1 0.268400000 1.0000000 G 1 - 1 0.47630000000 1.0000000 - +1 0.476300000 1.0000000 +$END +$ECP +RB-ECP GEN 28 3 +1 ----- f-ul potential ----- + -12.3169000 2 3.8431140 +3 ----- s-f potential ----- + 89.5001980 2 5.0365510 + 0.4937610 2 1.9708490 + 12.3169000 2 3.8431140 +3 ----- p-f potential ----- + 58.5689740 2 4.2583410 + 0.4317910 2 1.4707090 + 12.3169000 2 3.8431140 +3 ----- d-f potential ----- + 26.2248980 2 3.0231270 + 0.9628390 2 0.6503830 + 12.3169000 2 3.8431140 +SR-ECP GEN 28 3 +1 ----- f-ul potential ----- + -15.8059920 2 4.6339750 +3 ----- s-f potential ----- + 135.4794300 2 7.4000740 + 17.5344630 2 3.6063790 + 15.8059920 2 4.6339750 +3 ----- p-f potential ----- + 88.3597090 2 6.4848680 + 15.3943720 2 3.2880530 + 15.8059920 2 4.6339750 +3 ----- d-f potential ----- + 29.8889870 2 4.6228410 + 6.6594140 2 2.2469040 + 15.8059920 2 4.6339750 +Y-ECP GEN 28 3 +2 ----- f-ul potential ----- + -19.12219811 2 6.5842120 + -2.43637543 2 3.2921060 +4 ----- s-f potential ----- + 135.15384412 2 7.4880494 + 15.55244130 2 3.7440247 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- p-f potential ----- + 87.78499167 2 6.4453772 + 11.56406599 2 3.2226886 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- d-f potential ----- + 29.70100072 2 4.6584472 + 5.53996847 2 2.3292236 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +ZR-ECP GEN 28 3 +2 ----- f-ul potential ----- + -21.09377605 2 7.5400000 + -3.08069427 2 3.7700000 +4 ----- s-f potential ----- + 150.26759106 2 8.2000000 + 18.97621650 2 4.0897278 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- p-f potential ----- + 99.62212372 2 7.1100000 + 14.16873329 2 3.5967980 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- d-f potential ----- + 35.04512355 2 5.3500000 + 6.11125948 2 2.4918215 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +NB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -22.92954996 2 8.4900000 + -3.66630986 2 4.2500000 +4 ----- s-f potential ----- + 165.17914349 2 8.9000000 + 21.99297437 2 4.4300000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- p-f potential ----- + 111.79441445 2 7.7700000 + 16.63348326 2 3.9600000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- d-f potential ----- + 38.11224880 2 6.0500000 + 8.03916727 2 2.8400000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +MO-ECP GEN 28 3 +2 ----- f-ul potential ----- + -24.80517707 2 9.4500000 + -4.15378155 2 4.7200000 +4 ----- s-f potential ----- + 180.10310850 2 9.7145938 + 24.99722791 2 4.6805004 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- p-f potential ----- + 123.77275231 2 8.1421366 + 19.53022800 2 4.6259863 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- d-f potential ----- + 48.37502229 2 6.6184148 + 8.89205274 2 3.2487516 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +TC-ECP GEN 28 3 +2 ----- f-ul potential ----- + -26.56244747 2 10.4000000 + -4.58568054 2 5.2000000 +4 ----- s-f potential ----- + 195.15916591 2 10.4223462 + 28.09260333 2 5.0365160 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- p-f potential ----- + 135.28456622 2 8.9504494 + 21.80650430 2 4.8544394 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- d-f potential ----- + 54.32972942 2 6.9456968 + 11.15506795 2 3.9705849 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +RU-ECP GEN 28 3 +2 ----- f-ul potential ----- + -28.34061627 2 11.3600000 + -4.94462923 2 5.6800000 +4 ----- s-f potential ----- + 209.82297122 2 11.1052693 + 30.65472642 2 5.4147454 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- p-f potential ----- + 146.33618228 2 9.7712707 + 24.12787723 2 5.0739908 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- d-f potential ----- + 67.51589667 2 7.6714231 + 9.87010415 2 4.1365647 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +RH-ECP GEN 28 3 +2 ----- f-ul potential ----- + -30.09345572 2 12.3100000 + -5.21848192 2 6.1600000 +4 ----- s-f potential ----- + 225.34775353 2 11.7200000 + 32.82318898 2 5.8200000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- p-f potential ----- + 158.70941159 2 10.4200000 + 26.44410049 2 5.4500000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- d-f potential ----- + 62.75862572 2 8.8200000 + 10.97871947 2 3.8700000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +PD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -31.92955431 2 13.2700000 + -5.39821694 2 6.6300000 +4 ----- s-f potential ----- + 240.22904033 2 12.4300000 + 35.17194347 2 6.1707594 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- p-f potential ----- + 170.41727605 2 11.0800000 + 28.47213287 2 5.8295541 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- d-f potential ----- + 69.01384488 2 9.5100000 + 11.75086158 2 4.1397811 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +AG-ECP GEN 28 3 +2 ----- f-ul potential ----- + -33.68992012 2 14.2200000 + -5.53112021 2 7.1100000 +4 ----- s-f potential ----- + 255.13936452 2 13.1300000 + 36.86612154 2 6.5100000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- p-f potential ----- + 182.18186871 2 11.7400000 + 30.35775148 2 6.2000000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- d-f potential ----- + 73.71926087 2 10.2100000 + 12.50211712 2 4.3800000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +CD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -35.47662555 2 15.1847957 + -5.61767685 2 7.5923978 +4 ----- s-f potential ----- + 270.00948324 2 13.8358689 + 38.76730798 2 6.8572704 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- p-f potential ----- + 193.82962939 2 12.4049710 + 31.89652523 2 6.5677995 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- d-f potential ----- + 79.19364700 2 10.8969253 + 13.23082674 2 4.6411649 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +IN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -13.72807800 2 12.53905600 + -18.20686600 2 12.55256100 +4 ----- s-f potential ----- + 281.12235000 2 15.39282200 + 61.90147000 2 8.05586400 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- p-f potential ----- + 67.46215400 2 13.92867200 + 134.94925000 2 13.34723400 + 14.74614000 2 7.61413200 + 29.63926200 2 7.31836500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- d-f potential ----- + 35.49325400 2 14.03471500 + 53.17877300 2 14.51161600 + 9.17728100 2 5.55055000 + 12.39241000 2 5.05941500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +SN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -12.57633300 2 12.28234800 + -16.59594400 2 12.27215000 +4 ----- s-f potential ----- + 279.98868200 2 17.42041400 + 62.37781000 2 7.63115500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- p-f potential ----- + 66.16252300 2 16.13102400 + 132.17439600 2 15.62807700 + 16.33941700 2 7.32560800 + 32.48895900 2 6.94251900 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- d-f potential ----- + 36.38744100 2 15.51497600 + 54.50784100 2 15.18816000 + 8.69682300 2 5.45602400 + 12.84020800 2 5.36310500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +SB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.36680100 2 14.44497800 + -20.29613800 2 14.44929500 +4 ----- s-f potential ----- + 281.07158100 2 16.33086500 + 61.71660400 2 8.55654200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- p-f potential ----- + 67.45738000 2 14.47033700 + 134.93350300 2 13.81619400 + 14.71634400 2 8.42492400 + 29.51851200 2 8.09272800 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- d-f potential ----- + 35.44781500 2 14.88633100 + 53.14346600 2 15.14631900 + 9.17922300 2 5.90826700 + 13.24025300 2 5.59432200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +TE-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.74545000 2 15.20616800 + -20.74244800 2 15.20170200 +4 ----- s-f potential ----- + 281.04584300 2 16.81447300 + 61.62065600 2 8.79352600 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- p-f potential ----- + 67.44946400 2 14.87780100 + 134.90430400 2 14.26973100 + 14.68954700 2 8.72443500 + 29.41506300 2 8.29151500 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- d-f potential ----- + 35.43205700 2 15.20500800 + 53.13568700 2 15.22584800 + 9.06980200 2 6.07176900 + 13.12230400 2 5.80476000 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +I-ECP GEN 28 3 +4 ----- f-ul potential ----- + -21.84204000 2 19.45860900 + -28.46819100 2 19.34926000 + -0.24371300 2 4.82376700 + -0.32080400 2 4.88431500 +7 ----- s-f potential ----- + 49.99429300 2 40.01583500 + 281.02531700 2 17.42974700 + 61.57332600 2 9.00548400 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +8 ----- p-f potential ----- + 67.44284100 2 15.35546600 + 134.88113700 2 14.97183300 + 14.67505100 2 8.96016400 + 29.37566600 2 8.25909600 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +10 ----- d-f potential ----- + 35.43952900 2 15.06890800 + 53.17605700 2 14.55532200 + 9.06719500 2 6.71864700 + 13.20693700 2 6.45639300 + 0.08933500 2 1.19177900 + 0.05238000 2 1.29115700 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +XE-ECP GEN 28 3 +4 ----- f-ul potential ----- + -23.08929500 2 20.88155700 + -30.07447500 2 20.78344300 + -0.28822700 2 5.25338900 + -0.38692400 2 5.36118800 +7 ----- s-f potential ----- + 49.99796200 2 40.00518400 + 281.01330300 2 17.81221400 + 61.53825500 2 9.30415000 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +8 ----- p-f potential ----- + 67.43914200 2 15.70177200 + 134.87471100 2 15.25860800 + 14.66330000 2 9.29218400 + 29.35473000 2 8.55900300 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +10 ----- d-f potential ----- + 35.43690800 2 15.18560000 + 53.19577200 2 14.28450000 + 9.04623200 2 7.12188900 + 13.22368100 2 6.99196300 + 0.08485300 2 0.62394600 + 0.04415500 2 0.64728400 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +CS-ECP GEN 46 3 +1 ----- f-ul potential ----- + -28.8843090 2 3.1232690 +3 ----- s-f potential ----- + 84.5477300 2 4.0797500 + 16.6541730 2 2.4174060 + 28.8843090 2 3.1232690 +3 ----- p-f potential ----- + 157.0490590 2 5.5140800 + 26.4233070 2 2.1603160 + 28.8843090 2 3.1232690 +3 ----- d-f potential ----- + 13.1727530 2 1.8074100 + 3.3428330 2 0.8581820 + 28.8843090 2 3.1232690 +BA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -33.4731740 2 3.5894650 +3 ----- s-f potential ----- + 427.8458160 2 9.5269860 + 204.4175300 2 4.4875100 + 33.4731740 2 3.5894650 +3 ----- p-f potential ----- + 293.6058640 2 8.3159300 + 294.1933160 2 4.2922170 + 33.4731740 2 3.5894650 +3 ----- d-f potential ----- + 112.5504020 2 5.9161080 + 181.7826210 2 2.8748420 + 33.4731740 2 3.5894650 +LA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -36.0100160 2 4.0286000 +3 ----- s-f potential ----- + 91.9321770 2 3.3099000 + -3.7887640 2 1.6550000 + 36.0100160 2 4.0286000 +3 ----- p-f potential ----- + 63.7594860 2 2.8368000 + -0.6479580 2 1.4184000 + 36.0100160 2 4.0286000 +3 ----- d-f potential ----- + 36.1161730 2 2.0213000 + 0.2191140 2 1.0107000 + 36.0100160 2 4.0286000 +HF-ECP GEN 60 3 +1 ----- f-ul potential ----- + 10.04672251 2 1.78576984 +3 ----- s-f potential ----- + 1499.28471073 2 14.76995900 + 40.28210136 2 7.38497940 + -10.04672251 2 1.78576984 +3 ----- p-f potential ----- + 397.73300533 2 9.84948950 + 19.31640586 2 4.92474450 + -10.04672251 2 1.78576984 +3 ----- d-f potential ----- + 101.32980526 2 6.09675640 + 5.87343821 2 3.04837820 + -10.04672251 2 1.78576984 +TA-ECP GEN 60 3 +1 ----- f-ul potential ----- + 12.01796094 2 2.01788111 +3 ----- s-f potential ----- + 1345.88064703 2 14.54640770 + 36.76680620 2 7.27320380 + -12.01796094 2 2.01788111 +3 ----- p-f potential ----- + 378.42530145 2 9.93556529 + 22.29309086 2 4.96778243 + -12.01796094 2 2.01788111 +3 ----- d-f potential ----- + 104.88395571 2 6.34737691 + 8.75584805 2 3.17368846 + -12.01796094 2 2.01788111 +W-ECP GEN 60 3 +1 ----- f-ul potential ----- + 14.15257947 2 2.25888846 +3 ----- s-f potential ----- + 1192.39588226 2 14.32285640 + 32.52293315 2 7.16142810 + -14.15257947 2 2.25888846 +3 ----- p-f potential ----- + 359.03196711 2 10.02164110 + 24.03038019 2 5.01082040 + -14.15257947 2 2.25888846 +3 ----- d-f potential ----- + 108.30134897 2 6.59799743 + 10.98252827 2 3.29899871 + -14.15257947 2 2.25888846 +RE-ECP GEN 60 3 +1 ----- f-ul potential ----- + 16.44985227 2 2.50865059 +3 ----- s-f potential ----- + 1038.95157226 2 14.09930510 + 29.56173830 2 7.04965250 + -16.44985227 2 2.50865059 +3 ----- p-f potential ----- + 339.54350965 2 10.10771690 + 24.91369646 2 5.05385830 + -16.44985227 2 2.50865059 +3 ----- d-f potential ----- + 111.69965275 2 6.84861794 + 12.62432927 2 3.42430897 + -16.44985227 2 2.50865059 +OS-ECP GEN 60 3 +1 ----- f-ul potential ----- + 18.90945701 2 2.76707510 +3 ----- s-f potential ----- + 885.40571914 2 13.87575390 + 25.96704014 2 6.93787690 + -18.90945701 2 2.76707510 +3 ----- p-f potential ----- + 320.08390185 2 10.19379260 + 26.14876493 2 5.09689620 + -18.90945701 2 2.76707510 +3 ----- d-f potential ----- + 115.04484313 2 7.09923846 + 13.62257457 2 3.54961923 + -18.90945701 2 2.76707510 +IR-ECP GEN 60 3 +1 ----- f-ul potential ----- + 21.53103107 2 3.03407192 +3 ----- s-f potential ----- + 732.26919978 2 13.65220260 + 26.48472087 2 6.82610130 + -21.53103107 2 3.03407192 +3 ----- p-f potential ----- + 299.48947357 2 10.27986840 + 26.46623354 2 5.13993410 + -21.53103107 2 3.03407192 +3 ----- d-f potential ----- + 124.45759451 2 7.34985897 + 14.03599518 2 3.67492949 + -21.53103107 2 3.03407192 +PT-ECP GEN 60 3 +1 ----- f-ul potential ----- + 24.31437573 2 3.30956857 +3 ----- s-f potential ----- + 579.22386092 2 13.42865130 + 29.66949062 2 6.71432560 + -24.31437573 2 3.30956857 +3 ----- p-f potential ----- + 280.86077422 2 10.36594420 + 26.74538204 2 5.18297210 + -24.31437573 2 3.30956857 +3 ----- d-f potential ----- + 120.39644429 2 7.60047949 + 15.81092058 2 3.80023974 + -24.31437573 2 3.30956857 +AU-ECP GEN 60 3 +2 ----- f-ul potential ----- + 30.49008890 2 4.78982000 + 5.17107381 2 2.39491000 +4 ----- s-f potential ----- + 426.84667920 2 13.20510000 + 37.00708285 2 6.60255000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- p-f potential ----- + 261.19958038 2 10.45202000 + 26.96249604 2 5.22601000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- d-f potential ----- + 124.79066561 2 7.85110000 + 16.30072573 2 3.92555000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +HG-ECP GEN 60 3 +1 ----- f-ul potential ----- + 30.36499643 2 3.88579112 +3 ----- s-f potential ----- + 275.73721174 2 12.98154870 + 49.08921249 2 6.49077440 + -30.36499643 2 3.88579112 +3 ----- p-f potential ----- + 241.54007398 2 10.53809580 + 27.39659081 2 5.26904790 + -30.36499643 2 3.88579112 +3 ----- d-f potential ----- + 127.86700761 2 8.10172051 + 16.60831151 2 4.05086026 + -30.36499643 2 3.88579112 +TL-ECP GEN 60 3 +4 ----- f-ul potential ----- + 15.82548800 2 5.62639900 + 21.10402100 2 5.54895200 + 2.91512700 2 2.87494600 + 3.89690300 2 2.82145100 +6 ----- s-f potential ----- + 281.28466300 2 12.16780500 + 62.43425100 2 8.29490900 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- p-f potential ----- + 4.63340800 2 7.15149200 + 9.34175600 2 5.17286500 + 72.29925300 2 9.89107200 + 144.55803700 2 9.00339100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- d-f potential ----- + 35.94303900 2 7.13021800 + 53.90959300 2 6.92690600 + 10.38193900 2 5.41757000 + 15.58382200 2 5.13868100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +PB-ECP GEN 60 3 +2 ----- f-ul potential ----- + 12.20989200 2 3.88751200 + 16.19029100 2 3.81196300 +4 ----- s-f potential ----- + 281.28549900 2 12.29630300 + 62.52021700 2 8.63263400 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- p-f potential ----- + 72.27689700 2 10.24179000 + 144.59108300 2 8.92417600 + 4.75869300 2 6.58134200 + 9.94062100 2 6.25540300 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- d-f potential ----- + 35.84850700 2 7.75433600 + 53.72434200 2 7.72028100 + 10.11525600 2 4.97026400 + 14.83373100 2 4.56378900 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +BI-ECP GEN 60 3 +2 ----- f-ul potential ----- + 13.71338300 2 4.21454600 + 18.19430800 2 4.13340000 +4 ----- s-f potential ----- + 283.26422700 2 13.04309000 + 62.47195900 2 8.22168200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- p-f potential ----- + 72.00149900 2 10.46777700 + 144.00227700 2 9.11890100 + 5.00794500 2 6.75479100 + 9.99155000 2 6.25259200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- d-f potential ----- + 36.39625900 2 8.08147400 + 54.59766400 2 7.89059500 + 9.98429400 2 4.95555600 + 14.98148500 2 4.70455900 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +PO-ECP GEN 60 3 +4 ----- f-ul potential ----- + 17.42829500 2 5.01327000 + 23.38035300 2 4.98464000 + 0.16339200 2 1.32676000 + 0.32456600 2 1.52875800 +6 ----- s-f potential ----- + 283.24470600 2 13.27722700 + 62.39646100 2 8.39951800 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- p-f potential ----- + 71.99171600 2 10.66568200 + 143.97187100 2 9.28375300 + 4.94961500 2 6.87274900 + 9.74049900 2 6.32615000 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- d-f potential ----- + 36.37838300 2 8.21486600 + 54.56271500 2 8.00869600 + 9.88949900 2 5.05522700 + 14.69387700 2 4.78255300 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +AT-ECP GEN 60 3 +4 ----- f-ul potential ----- + 19.87019800 2 5.81216300 + 26.41645200 2 5.75371500 + 0.99497000 2 2.51347200 + 1.49070100 2 2.53626100 +7 ----- s-f potential ----- + 49.95715800 2 30.20083200 + 283.21037100 2 13.61230600 + 62.28105200 2 8.52934000 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- p-f potential ----- + 71.98237100 2 10.85406500 + 143.90353200 2 9.46822900 + 4.87175900 2 7.03111400 + 8.98305900 2 6.14385800 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- d-f potential ----- + 36.36323700 2 8.31351500 + 54.54897000 2 7.99896500 + 9.77628500 2 5.17996600 + 14.26475500 2 4.94222600 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +RN-ECP GEN 60 3 +4 ----- f-ul potential ----- + 21.79729000 2 6.34857100 + 28.94680500 2 6.29594900 + 1.44736500 2 2.88211800 + 2.17796400 2 2.90804800 +7 ----- s-f potential ----- + 49.96555100 2 30.15124200 + 283.07000000 2 14.52124100 + 62.00287000 2 8.05203800 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- p-f potential ----- + 71.96911900 2 11.00994200 + 143.86055900 2 9.61762500 + 4.71476100 2 7.33600800 + 9.01306500 2 6.40625300 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- d-f potential ----- + 36.36836500 2 8.36922000 + 54.55176100 2 8.11697500 + 9.63448700 2 5.35365600 + 14.38790200 2 5.09721200 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +$END diff --git a/data/basis/def2-qzvpp b/data/basis/def2-qzvpp index 5ab12212..fa7ffb65 100644 --- a/data/basis/def2-qzvpp +++ b/data/basis/def2-qzvpp @@ -1,4564 +1,6878 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: def2-QZVPP +! Description: def2-QZVPP +! Role: orbital +! Version: 1 (Data from Turbomole 7.3) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN S 4 - 1 190.6916900 0.70815167E-03 - 2 28.6055320 0.54678827E-02 - 3 6.5095943 0.27966605E-01 - 4 1.8412455 0.10764538 +1 190.6916900 0.70815167E-03 +2 28.6055320 0.54678827E-02 +3 6.5095943 0.27966605E-01 +4 1.8412455 0.10764538 S 1 - 1 0.59853725 1.0000000 +1 0.59853725 1.0000000 S 1 - 1 0.21397624 1.0000000 +1 0.21397624 1.0000000 S 1 - 1 0.80316286E-01 1.0000000 +1 0.80316286E-01 1.0000000 P 1 - 1 2.29200000 1.0000000 +1 2.29200000 1.0000000 P 1 - 1 0.83800000 1.0000000 +1 0.83800000 1.0000000 P 1 - 1 0.29200000 1.0000000 +1 0.29200000 1.0000000 D 1 - 1 2.06200000 1.0000000 +1 2.06200000 1.0000000 D 1 - 1 0.66200000 1.0000000 +1 0.66200000 1.0000000 F 1 - 1 1.39700000 1.0000000 +1 1.39700000 1.0000000 HELIUM S 5 - 1 1144.6470809 0.35861578618E-03 - 2 171.64596667 0.27725434466E-02 - 3 39.066056254 0.14241892216E-01 - 4 11.051401989 0.55457352277E-01 - 5 3.5725574473 0.16170511810 +1 1144.6470809 0.35861578618E-03 +2 171.64596667 0.27725434466E-02 +3 39.066056254 0.14241892216E-01 +4 11.051401989 0.55457352277E-01 +5 3.5725574473 0.16170511810 S 1 - 1 1.2429415962 1.0000000 +1 1.2429415962 .33177883833 S 1 - 1 0.44807668730 1.0000000 +1 0.44807668730 .42014033068 S 1 - 1 0.16411579128 1.0000000 +1 0.16411579128 .18652273014 P 1 - 1 5.99400000 1.0000000 +1 5.99400000 1.0000000 P 1 - 1 1.74500000 1.0000000 +1 1.74500000 1.0000000 P 1 - 1 0.56000000 1.0000000 +1 0.56000000 1.0000000 D 1 - 1 4.29900000 1.0000000 +1 4.29900000 1.0000000 D 1 - 1 1.22300000 1.0000000 +1 1.22300000 1.0000000 F 1 - 1 2.68000000 1.0000000 +1 2.68000000 1.0000000 LITHIUM S 9 - 1 14853.9770850 0.42711388815E-04 - 2 2225.2236477 0.33235310800E-03 - 3 504.88739008 0.17518436649E-02 - 4 142.45847548 0.73477995850E-02 - 5 46.315599580 0.25899837683E-01 - 6 16.655335474 0.76670682431E-01 - 7 6.4331186199 0.18276075765 - 8 2.6027043858 0.32655434038 - 9 1.0897245405 0.37000429828 +1 14853.9770850 0.42711388815E-04 +2 2225.2236477 0.33235310800E-03 +3 504.88739008 0.17518436649E-02 +4 142.45847548 0.73477995850E-02 +5 46.315599580 0.25899837683E-01 +6 16.655335474 0.76670682431E-01 +7 6.4331186199 0.18276075765 +8 2.6027043858 0.32655434038 +9 1.0897245405 0.37000429828 S 2 - 1 4.4236595971 0.11120987921 - 2 1.2356394990 0.79987335862 +1 4.4236595971 0.11120987921 +2 1.2356394990 0.79987335862 S 1 - 1 0.46067470602 1.0000000 +1 0.46067470602 1.0000000 S 1 - 1 0.96617166955E-01 1.0000000 +1 0.96617166955E-01 1.0000000 S 1 - 1 0.45915452296E-01 1.0000000 +1 0.45915452296E-01 1.0000000 S 1 - 1 0.21140048730E-01 1.0000000 +1 0.21140048730E-01 1.0000000 P 3 - 1 3.2605109206 0.86504749023E-02 - 2 0.65003043115 0.47614123736E-01 - 3 0.16941671073 0.21001138000 +1 3.2605109206 0.86504749023E-02 +2 0.65003043115 0.47614123736E-01 +3 0.16941671073 0.21001138000 P 1 - 1 0.55732343767E-01 1.0000000 +1 3.3270000 1.0000000 P 1 - 1 0.20489959241E-01 1.0000000 +1 0.55732343767E-01 1.0000000 P 1 - 1 3.3270000 1.0000000 +1 0.20489959241E-01 1.0000000 D 1 - 1 0.2300000 1.0000000 +1 0.2300000 1.0000000 D 1 - 1 0.0757000 1.0000000 +1 0.0757000 1.0000000 F 1 - 1 0.1350000 1.0000000 +1 0.1350000 1.0000000 BERYLLIUM S 8 - 1 29646.7044070 0.37943320869E-04 - 2 4428.7614354 0.29605352634E-03 - 3 1005.4701332 0.15572477356E-02 - 4 284.15339578 0.65323195769E-02 - 5 92.504356461 0.23116861005E-01 - 6 33.311016058 0.69458515249E-01 - 7 12.911553314 0.17014371331 - 8 5.2665497361 0.31682711374 +1 29646.7044070 0.37943320869E-04 +2 4428.7614354 0.29605352634E-03 +3 1005.4701332 0.15572477356E-02 +4 284.15339578 0.65323195769E-02 +5 92.504356461 0.23116861005E-01 +6 33.311016058 0.69458515249E-01 +7 12.911553314 0.17014371331 +8 5.2665497361 0.31682711374 S 2 - 1 22.995386380 0.81791122747E-01 - 2 6.6236354176 0.80000038023 +1 22.995386380 0.81791122747E-01 +2 6.6236354176 0.80000038023 S 1 - 1 2.2289595003 1.0000000 +1 2.2289595003 1.0000000 S 1 - 1 0.95302433451 1.0000000 +1 0.95302433451 1.0000000 S 1 - 1 0.24651602436 1.0000000 +1 0.24651602436 1.0000000 S 1 - 1 0.10153895315 1.0000000 +1 0.10153895315 1.0000000 S 1 - 1 0.41551374604E-01 1.0000000 +1 0.41551374604E-01 1.0000000 P 4 - 1 14.099789445 0.38508871145E-02 - 2 3.1803188482 0.24152380771E-01 - 3 0.90489220496 0.97926925156E-01 - 4 0.30411585508 0.29470380030 +1 14.099789445 0.38508871145E-02 +2 3.1803188482 0.24152380771E-01 +3 0.90489220496 0.97926925156E-01 +4 0.30411585508 0.29470380030 P 1 - 1 0.11302606657 1.0000000 +1 6.4000000 1.0000000 P 1 - 1 0.42831733691E-01 1.0000000 +1 0.11302606657 1.0000000 P 1 - 1 6.4000000 1.0000000 +1 0.42831733691E-01 1.0000000 D 1 - 1 0.3600000 1.0000000 +1 0.3600000 1.0000000 D 1 - 1 0.0900000 1.0000000 +1 0.0900000 1.0000000 F 1 - 1 0.2900000 1.0000000 +1 0.2900000 1.0000000 BORON S 8 - 1 46447.6670560 0.38388681014E-04 - 2 6957.6889042 0.29836770197E-03 - 3 1583.4428403 0.15645478806E-02 - 4 448.46601009 0.65476770742E-02 - 5 146.28639262 0.23139008388E-01 - 6 52.784386084 0.69615799357E-01 - 7 20.519396170 0.17119636876 - 8 8.4185659258 0.31913191837 +1 46447.6670560 0.38388681014E-04 +2 6957.6889042 0.29836770197E-03 +3 1583.4428403 0.15645478806E-02 +4 448.46601009 0.65476770742E-02 +5 146.28639262 0.23139008388E-01 +6 52.784386084 0.69615799357E-01 +7 20.519396170 0.17119636876 +8 8.4185659258 0.31913191837 S 2 - 1 36.510018312 0.78990617244E-01 - 2 10.541854005 0.78926384265 +1 36.510018312 0.78990617244E-01 +2 10.541854005 0.78926384265 S 1 - 1 3.6004091387 1.0000000 +1 3.6004091387 1.0000000 S 1 - 1 1.5617023749 1.0000000 +1 1.5617023749 1.0000000 S 1 - 1 0.44997370775 1.0000000 +1 0.44997370775 1.0000000 S 1 - 1 0.18075230237 1.0000000 +1 0.18075230237 1.0000000 S 1 - 1 0.71596696319E-01 1.0000000 +1 0.71596696319E-01 1.0000000 P 5 - 1 72.240462760 0.86539170411E-03 - 2 16.807707208 0.68762067365E-02 - 3 5.2259410747 0.30976687148E-01 - 4 1.8508350671 0.10432357913 - 5 0.72206782663 0.26164137577 +1 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0.30107917575E-03 +3 2284.9316911 0.15787918095E-02 +4 647.14122130 0.66087087195E-02 +5 211.09472335 0.23367123250E-01 +6 76.177643862 0.70420716898E-01 +7 29.633839163 0.17360344953 +8 12.187785081 0.32292305648 S 2 - 1 53.026006299 0.74897404492E-01 - 2 15.258502776 0.76136220983 +1 53.026006299 0.74897404492E-01 +2 15.258502776 0.76136220983 S 1 - 1 5.2403957464 1.0000000 +1 5.2403957464 1.0000000 S 1 - 1 2.2905022379 1.0000000 +1 2.2905022379 1.0000000 S 1 - 1 0.69673283006 1.0000000 +1 0.69673283006 1.0000000 S 1 - 1 0.27599337363 1.0000000 +1 0.27599337363 1.0000000 S 1 - 1 0.10739884389 1.0000000 +1 0.10739884389 1.0000000 P 5 - 1 105.12555082 0.84647553844E-03 - 2 24.884461066 0.66274038534E-02 - 3 7.8637230826 0.30120390419E-01 - 4 2.8407001835 0.99951435476E-01 - 5 1.1227137335 0.23826299282 +1 105.12555082 0.84647553844E-03 +2 24.884461066 0.66274038534E-02 +3 7.8637230826 0.30120390419E-01 +4 2.8407001835 0.99951435476E-01 +5 1.1227137335 0.23826299282 P 1 - 1 0.46050725555 1.0000000 +1 0.46050725555 1.0000000 P 1 - 1 0.18937530913 1.0000000 +1 0.18937530913 1.0000000 P 1 - 1 0.75983791611E-01 1.0000000 +1 0.75983791611E-01 1.0000000 D 1 - 1 1.84800000 1.0000000 +1 1.84800000 1.0000000 D 1 - 1 0.64900000 1.0000000 +1 0.64900000 1.0000000 D 1 - 1 0.22800000 1.0000000 +1 0.22800000 1.0000000 F 1 - 1 1.41900000 1.0000000 +1 1.41900000 1.0000000 F 1 - 1 0.48500000 1.0000000 +1 0.48500000 1.0000000 G 1 - 1 1.01100000 1.0000000 +1 1.01100000 1.0000000 NITROGEN S 8 - 1 90726.8892100 0.39257887368E-04 - 2 13590.5288010 0.30513316455E-03 - 3 3092.9883781 0.16000560446E-02 - 4 875.99876362 0.66982937306E-02 - 5 285.74469982 0.23690078765E-01 - 6 103.11913417 0.71455405268E-01 - 7 40.128556777 0.17632774876 - 8 16.528095704 0.32677592815 +1 90726.8892100 0.39257887368E-04 +2 13590.5288010 0.30513316455E-03 +3 3092.9883781 0.16000560446E-02 +4 875.99876362 0.66982937306E-02 +5 285.74469982 0.23690078765E-01 +6 103.11913417 0.71455405268E-01 +7 40.128556777 0.17632774876 +8 16.528095704 0.32677592815 S 2 - 1 69.390960983 0.80052094386E-01 - 2 20.428200596 0.78268063538 +1 69.390960983 0.80052094386E-01 +2 20.428200596 0.78268063538 S 1 - 1 7.1292587972 1.0000000 +1 7.1292587972 1.0000000 S 1 - 1 3.1324304893 1.0000000 +1 3.1324304893 1.0000000 S 1 - 1 0.98755778723 1.0000000 +1 0.98755778723 1.0000000 S 1 - 1 0.38765721307 1.0000000 +1 0.38765721307 1.0000000 S 1 - 1 0.14909883075 1.0000000 +1 0.14909883075 1.0000000 P 5 - 1 150.05742670 -0.86216165986E-03 - 2 35.491599483 -0.68571273236E-02 - 3 11.247864223 -0.31795688855E-01 - 4 4.0900305195 -0.10537396822 - 5 1.6220573146 -0.24519708041 +1 150.05742670 -0.86216165986E-03 +2 35.491599483 -0.68571273236E-02 +3 11.247864223 -0.31795688855E-01 +4 4.0900305195 -0.10537396822 +5 1.6220573146 -0.24519708041 P 1 - 1 0.66442261530 1.0000000 +1 0.66442261530 1.0000000 P 1 - 1 0.27099770070 1.0000000 +1 0.27099770070 1.0000000 P 1 - 1 0.10688749984 1.0000000 +1 0.10688749984 1.0000000 D 1 - 1 2.83700000 1.0000000 +1 2.83700000 1.0000000 D 1 - 1 0.96800000 1.0000000 +1 0.96800000 1.0000000 D 1 - 1 0.33500000 1.0000000 +1 0.33500000 1.0000000 F 1 - 1 2.02700000 1.0000000 +1 2.02700000 1.0000000 F 1 - 1 0.68500000 1.0000000 +1 0.68500000 1.0000000 G 1 - 1 1.42700000 1.0000000 +1 1.42700000 1.0000000 OXYGEN S 8 - 1 116506.4690800 0.40383857939E-04 - 2 17504.3497240 0.31255139004E-03 - 3 3993.4513230 0.16341473495E-02 - 4 1133.0063186 0.68283224757E-02 - 5 369.99569594 0.24124410221E-01 - 6 133.62074349 0.72730206154E-01 - 7 52.035643649 0.17934429892 - 8 21.461939313 0.33059588895 +1 116506.4690800 0.40383857939E-04 +2 17504.3497240 0.31255139004E-03 +3 3993.4513230 0.16341473495E-02 +4 1133.0063186 0.68283224757E-02 +5 369.99569594 0.24124410221E-01 +6 133.62074349 0.72730206154E-01 +7 52.035643649 0.17934429892 +8 21.461939313 0.33059588895 S 2 - 1 89.835051252 0.96468652996E-01 - 2 26.428010844 0.94117481120 +1 89.835051252 0.96468652996E-01 +2 26.428010844 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0.18245344081E-01 - 4 14.183731950 0.65133035572E-01 - 5 5.7864190721 0.16708915089 - 6 2.4599622160 0.29268019613 +1 498.43397466 0.43118261050E-03 +2 118.14109217 0.36206397703E-02 +3 38.032529735 0.18245344081E-01 +4 14.183731950 0.65133035572E-01 +5 5.7864190721 0.16708915089 +6 2.4599622160 0.29268019613 P 1 - 1 1.0421999498 1.0000000 +1 1.0421999498 1.0000000 P 1 - 1 0.42987748916 1.0000000 +1 0.42987748916 1.0000000 P 1 - 1 0.16889708453 1.0000000 +1 0.16889708453 1.0000000 D 1 - 1 6.47100000 1.0000000 +1 6.47100000 1.0000000 D 1 - 1 2.21300000 1.0000000 +1 2.21300000 1.0000000 D 1 - 1 0.74700000 1.0000000 +1 0.74700000 1.0000000 F 1 - 1 4.65700000 1.0000000 +1 4.65700000 1.0000000 F 1 - 1 1.52400000 1.0000000 +1 1.52400000 1.0000000 G 1 - 1 2.98300000 1.0000000 +1 2.98300000 1.0000000 SODIUM S 10 - 1 379852.2008100 0.20671384468E-04 - 2 56886.0063780 0.16070466617E-03 - 3 12942.7018380 0.84462905848E-03 - 4 3664.3017904 0.35519026029E-02 - 5 1194.7417499 0.12754034468E-01 - 6 430.98192917 0.39895462742E-01 - 7 167.83169424 0.10720154498 - 8 69.306669040 0.23339516913 - 9 29.951170886 0.36333077287 - 10 13.380791097 0.30544770974 +1 379852.2008100 0.20671384468E-04 +2 56886.0063780 0.16070466617E-03 +3 12942.7018380 0.84462905848E-03 +4 3664.3017904 0.35519026029E-02 +5 1194.7417499 0.12754034468E-01 +6 430.98192917 0.39895462742E-01 +7 167.83169424 0.10720154498 +8 69.306669040 0.23339516913 +9 29.951170886 0.36333077287 +10 13.380791097 0.30544770974 S 3 - 1 121.74011283 0.36142427284E-01 - 2 37.044143387 0.28820961687 - 3 13.995422624 0.79337384869 +1 121.74011283 0.36142427284E-01 +2 37.044143387 0.28820961687 +3 13.995422624 0.79337384869 S 1 - 1 5.9827797428 1.0000000 +1 5.9827797428 1.0000000 S 1 - 1 2.4830455118 1.0000000 +1 2.4830455118 1.0000000 S 1 - 1 1.0452506187 1.0000000 +1 1.0452506187 1.0000000 S 1 - 1 0.43875640383 1.0000000 +1 0.43875640383 1.0000000 S 1 - 1 0.65595633185E-01 1.0000000 +1 0.65595633185E-01 1.0000000 S 1 - 1 0.30561925072E-01 1.0000000 +1 0.30561925072E-01 1.0000000 S 1 - 1 0.15509064018E-01 1.0000000 +1 0.15509064018E-01 1.0000000 P 8 - 1 690.77627017 0.37478518415E-03 - 2 163.82806121 0.31775441030E-02 - 3 52.876460769 0.16333581338E-01 - 4 19.812270493 0.59754902585E-01 - 5 8.1320378784 0.15879328812 - 6 3.4969068377 0.29049363260 - 7 1.5117244146 0.36368131139 - 8 0.64479294912 0.28195867334 +1 690.77627017 0.37478518415E-03 +2 163.82806121 0.31775441030E-02 +3 52.876460769 0.16333581338E-01 +4 19.812270493 0.59754902585E-01 +5 8.1320378784 0.15879328812 +6 3.4969068377 0.29049363260 +7 1.5117244146 0.36368131139 +8 0.64479294912 0.28195867334 P 1 - 1 0.26145823312 1.0000000 +1 0.26145823312 1.0000000 P 1 - 1 0.11704726116 1.0000000 +1 0.11704726116 1.0000000 P 1 - 1 0.40494747666E-01 1.0000000 +1 0.40494747666E-01 1.0000000 P 1 - 1 0.15666707355E-01 1.0000000 +1 0.15666707355E-01 1.0000000 D 1 - 1 5.3000000 1.0000000 +1 5.3000000 1.0000000 D 1 - 1 1.5900000 1.0000000 +1 1.5900000 1.0000000 D 1 - 1 0.2300000 1.0000000 +1 0.2300000 1.0000000 D 1 - 1 0.0757000 1.0000000 +1 0.0757000 1.0000000 F 1 - 1 4.2700000 1.0000000 +1 4.2700000 1.0000000 F 1 - 1 0.1350000 1.0000000 +1 0.1350000 1.0000000 MAGNESIUM S 10 - 1 605967.7875300 0.14430176617E-04 - 2 90569.0946920 0.11249871807E-03 - 3 20574.2528440 0.59264972450E-03 - 4 5818.6284865 0.24988770424E-02 - 5 1895.6296075 0.90230775141E-02 - 6 683.45941021 0.28579919806E-01 - 7 266.18219762 0.79064453923E-01 - 8 110.11220010 0.18269337814 - 9 47.777041234 0.32157193967 - 10 21.542166149 0.35028259389 +1 605967.7875300 0.14430176617E-04 +2 90569.0946920 0.11249871807E-03 +3 20574.2528440 0.59264972450E-03 +4 5818.6284865 0.24988770424E-02 +5 1895.6296075 0.90230775141E-02 +6 683.45941021 0.28579919806E-01 +7 266.18219762 0.79064453923E-01 +8 110.11220010 0.18269337814 +9 47.777041234 0.32157193967 +10 21.542166149 0.35028259389 S 3 - 1 174.12136378 0.22931111278E-01 - 2 53.484972498 0.19151777552 - 3 20.500213307 0.61155711055 +1 174.12136378 0.22931111278E-01 +2 53.484972498 0.19151777552 +3 20.500213307 0.61155711055 S 1 - 1 9.8056826922 1.0000000 +1 9.8056826922 1.0000000 S 1 - 1 3.5402989348 1.0000000 +1 3.5402989348 1.0000000 S 1 - 1 1.5450850046 1.0000000 +1 1.5450850046 1.0000000 S 1 - 1 0.66540195432 1.0000000 +1 0.66540195432 1.0000000 S 1 - 1 0.14355439071 1.0000000 +1 0.14355439071 1.0000000 S 1 - 1 0.66624673468E-01 1.0000000 +1 0.66624673468E-01 1.0000000 S 1 - 1 0.29772648266E-01 1.0000000 +1 0.29772648266E-01 1.0000000 P 8 - 1 893.20460829 0.34958267428E-03 - 2 211.78258286 0.29811890111E-02 - 3 68.443200537 0.15517845758E-01 - 4 25.727265349 0.57578659557E-01 - 5 10.606634281 0.15610307853 - 6 4.5934126484 0.29230912580 - 7 2.0100469807 0.37219024072 - 8 0.87384841536 0.27578088891 +1 893.20460829 0.34958267428E-03 +2 211.78258286 0.29811890111E-02 +3 68.443200537 0.15517845758E-01 +4 25.727265349 0.57578659557E-01 +5 10.606634281 0.15610307853 +6 4.5934126484 0.29230912580 +7 2.0100469807 0.37219024072 +8 0.87384841536 0.27578088891 P 1 - 1 0.35615076666 1.0000000 +1 0.35615076666 1.0000000 P 1 - 1 0.18995954356 1.0000000 +1 0.18995954356 1.0000000 P 1 - 1 0.74580135669E-01 1.0000000 +1 0.74580135669E-01 1.0000000 P 1 - 1 0.29221641309E-01 1.0000000 +1 0.29221641309E-01 1.0000000 D 1 - 1 6.9300000 1.0000000 +1 6.9300000 1.0000000 D 1 - 1 2.1000000 1.0000000 +1 2.1000000 1.0000000 D 1 - 1 0.6500000 1.0000000 +1 0.6500000 1.0000000 D 1 - 1 0.2000000 1.0000000 +1 0.2000000 1.0000000 D 1 - 1 0.0520000 1.0000000 +1 0.0520000 1.0000000 F 1 - 1 5.6000000 1.0000000 +1 5.6000000 1.0000000 F 1 - 1 0.1600000 1.0000000 +1 0.1600000 1.0000000 ALUMINUM S 10 - 1 754550.7826500 0.13421335886E-04 - 2 112999.3892200 0.10433210786E-03 - 3 25715.8317590 0.54841772080E-03 - 4 7283.6030283 0.23089081391E-02 - 5 2376.0008796 0.83309974593E-02 - 6 857.65468087 0.26417963653E-01 - 7 334.38922598 0.73443646426E-01 - 8 138.48504731 0.17184039139 - 9 60.150368808 0.31041980030 - 10 27.127610860 0.35669190596 +1 754550.7826500 0.13421335886E-04 +2 112999.3892200 0.10433210786E-03 +3 25715.8317590 0.54841772080E-03 +4 7283.6030283 0.23089081391E-02 +5 2376.0008796 0.83309974593E-02 +6 857.65468087 0.26417963653E-01 +7 334.38922598 0.73443646426E-01 +8 138.48504731 0.17184039139 +9 60.150368808 0.31041980030 +10 27.127610860 0.35669190596 S 3 - 1 225.36500065 0.21522039783E-01 - 2 69.341968124 0.18531780493 - 3 26.619335712 0.63533181245 +1 225.36500065 0.21522039783E-01 +2 69.341968124 0.18531780493 +3 26.619335712 0.63533181245 S 1 - 1 12.349420671 1.0000000 +1 12.349420671 1.0000000 S 1 - 1 4.5878785994 1.0000000 +1 4.5878785994 1.0000000 S 1 - 1 2.0571338103 1.0000000 +1 2.0571338103 1.0000000 S 1 - 1 0.90864549395 1.0000000 +1 0.90864549395 1.0000000 S 1 - 1 0.24226988038 1.0000000 +1 0.24226988038 1.0000000 S 1 - 1 0.11248136869 1.0000000 +1 0.11248136869 1.0000000 S 1 - 1 0.48156492817E-01 1.0000000 +1 0.48156492817E-01 1.0000000 P 8 - 1 1489.6119522 0.20177122443E-03 - 2 353.01399267 0.17508109203E-02 - 3 114.40764069 0.94424704664E-02 - 4 43.312186111 0.36868004006E-01 - 5 18.027322216 0.10892874007 - 6 7.9675432403 0.23265901004 - 7 3.6090399541 0.34643587076 - 8 1.6456081630 0.33440809866 +1 1489.6119522 0.20177122443E-03 +2 353.01399267 0.17508109203E-02 +3 114.40764069 0.94424704664E-02 +4 43.312186111 0.36868004006E-01 +5 18.027322216 0.10892874007 +6 7.9675432403 0.23265901004 +7 3.6090399541 0.34643587076 +8 1.6456081630 0.33440809866 P 2 - 1 34.731187489 0.17823073020E-01 - 2 1.2553083630 -0.59991263926 +1 34.731187489 0.17823073020E-01 +2 1.2553083630 -0.59991263926 P 1 - 1 0.73635534282 1.0000000 +1 0.73635534282 1.0000000 P 1 - 1 0.24686465559 1.0000000 +1 0.24686465559 1.0000000 P 1 - 1 0.94821971828E-01 1.0000000 +1 0.94821971828E-01 1.0000000 P 1 - 1 0.36214165654E-01 1.0000000 +1 0.36214165654E-01 1.0000000 D 1 - 1 1.9700000000 1.0000000 +1 1.9700000000 1.0000000 D 1 - 1 0.4370000000 1.0000000 +1 0.4370000000 1.0000000 D 1 - 1 0.1950000000 1.0000000 +1 0.1950000000 1.0000000 D 1 - 1 0.0800000000 1.0000000 +1 0.0800000000 1.0000000 F 1 - 1 0.1540000000 1.0000000 +1 0.4010000000 1.0000000 F 1 - 1 0.4010000000 1.0000000 +1 0.1540000000 1.0000000 G 1 - 1 0.3570000000 1.0000000 +1 0.3570000000 1.0000000 SILICON S 10 - 1 918070.6956500 0.12658787192E-04 - 2 137485.2538600 0.98408387461E-04 - 3 31287.7727140 0.51731398244E-03 - 4 8861.6105697 0.21785441933E-02 - 5 2890.6943156 0.78656853716E-02 - 6 1043.4063979 0.24987553674E-01 - 7 406.80160276 0.69761818844E-01 - 8 168.48360207 0.16473362733 - 9 73.185628823 0.30285602647 - 10 32.998485420 0.36007260439 +1 918070.6956500 0.12658787192E-04 +2 137485.2538600 0.98408387461E-04 +3 31287.7727140 0.51731398244E-03 +4 8861.6105697 0.21785441933E-02 +5 2890.6943156 0.78656853716E-02 +6 1043.4063979 0.24987553674E-01 +7 406.80160276 0.69761818844E-01 +8 168.48360207 0.16473362733 +9 73.185628823 0.30285602647 +10 32.998485420 0.36007260439 S 3 - 1 278.78751325 0.20185463814E-01 - 2 85.910228722 0.17720406747 - 3 32.992604031 0.63587860906 +1 278.78751325 0.20185463814E-01 +2 85.910228722 0.17720406747 +3 32.992604031 0.63587860906 S 1 - 1 15.033693254 1.0000000 +1 15.033693254 1.0000000 S 1 - 1 5.7257514773 1.0000000 +1 5.7257514773 1.0000000 S 1 - 1 2.6146521029 1.0000000 +1 2.6146521029 1.0000000 S 1 - 1 1.1757833152 1.0000000 +1 1.1757833152 1.0000000 S 1 - 1 0.35432330868 1.0000000 +1 0.35432330868 1.0000000 S 1 - 1 0.16248335806 1.0000000 +1 0.16248335806 1.0000000 S 1 - 1 0.68332457181E-01 1.0000000 +1 0.68332457181E-01 1.0000000 P 8 - 1 1775.8850516 0.20186971126E-03 - 2 420.83786849 0.17544314655E-02 - 3 136.42290243 0.95039532290E-02 - 4 51.700991737 0.37325741590E-01 - 5 21.559456002 0.11085396329 - 6 9.5559200095 0.23756407046 - 7 4.3529819473 0.35295783750 - 8 2.0096964381 0.32885931947 +1 1775.8850516 0.20186971126E-03 +2 420.83786849 0.17544314655E-02 +3 136.42290243 0.95039532290E-02 +4 51.700991737 0.37325741590E-01 +5 21.559456002 0.11085396329 +6 9.5559200095 0.23756407046 +7 4.3529819473 0.35295783750 +8 2.0096964381 0.32885931947 P 2 - 1 46.418153780 0.25858819154E-01 - 2 1.9076417796 -0.59874865899 +1 46.418153780 0.25858819154E-01 +2 1.9076417796 -0.59874865899 P 1 - 1 0.92337221587 1.0000000 +1 0.92337221587 1.0000000 P 1 - 1 0.34515720370 1.0000000 +1 0.34515720370 1.0000000 P 1 - 1 0.13656834761 1.0000000 +1 0.13656834761 1.0000000 P 1 - 1 0.52987060586E-01 1.0000000 +1 0.52987060586E-01 1.0000000 D 1 - 1 2.64500000 1.0000000 +1 2.64500000 1.0000000 D 1 - 1 0.608000000 1.0000000 +1 0.608000000 1.0000000 D 1 - 1 0.272000000 1.0000000 +1 0.272000000 1.0000000 D 1 - 1 0.113000000 1.0000000 +1 0.113000000 1.0000000 F 1 - 1 0.212000000 1.0000000 +1 0.541000000 1.0000000 F 1 - 1 0.541000000 1.0000000 +1 0.212000000 1.0000000 G 1 - 1 0.461000000 1.0000000 +1 0.461000000 1.0000000 PHOSPHORUS S 10 - 1 1090561.7138000 0.12142449664E-04 - 2 163316.3946100 0.94395292614E-04 - 3 37166.6074510 0.49622262177E-03 - 4 10526.8809450 0.20900040747E-02 - 5 3433.9976028 0.75489230025E-02 - 6 1239.5360480 0.24010423937E-01 - 7 483.27456199 0.67231473697E-01 - 8 200.16911586 0.15978669881 - 9 86.960394829 0.29735906782 - 10 39.211283369 0.36187171850 +1 1090561.7138000 0.12142449664E-04 +2 163316.3946100 0.94395292614E-04 +3 37166.6074510 0.49622262177E-03 +4 10526.8809450 0.20900040747E-02 +5 3433.9976028 0.75489230025E-02 +6 1239.5360480 0.24010423937E-01 +7 483.27456199 0.67231473697E-01 +8 200.16911586 0.15978669881 +9 86.960394829 0.29735906782 +10 39.211283369 0.36187171850 S 3 - 1 336.75883662 0.19154721050E-01 - 2 103.72179793 0.17134079100 - 3 39.771861240 0.63689655985 +1 336.75883662 0.19154721050E-01 +2 103.72179793 0.17134079100 +3 39.771861240 0.63689655985 S 1 - 1 17.888612952 1.0000000 +1 17.888612952 1.0000000 S 1 - 1 6.9644556879 1.0000000 +1 6.9644556879 1.0000000 S 1 - 1 3.2198092087 1.0000000 +1 3.2198092087 1.0000000 S 1 - 1 1.4669943979 1.0000000 +1 1.4669943979 1.0000000 S 1 - 1 0.47765437532 1.0000000 +1 0.47765437532 1.0000000 S 1 - 1 0.21637789241 1.0000000 +1 0.21637789241 1.0000000 S 1 - 1 0.90235894336E-01 1.0000000 +1 0.90235894336E-01 1.0000000 P 8 - 1 2019.6711374 0.21359172406E-03 - 2 478.60125090 0.18568771399E-02 - 3 155.14942504 0.10070690115E-01 - 4 58.816356575 0.39605153679E-01 - 5 24.544512785 0.11736067844 - 6 10.883571061 0.24950540642 - 7 4.9624791285 0.36421287984 - 8 2.3002912343 0.31764127123 +1 2019.6711374 0.21359172406E-03 +2 478.60125090 0.18568771399E-02 +3 155.14942504 0.10070690115E-01 +4 58.816356575 0.39605153679E-01 +5 24.544512785 0.11736067844 +6 10.883571061 0.24950540642 +7 4.9624791285 0.36421287984 +8 2.3002912343 0.31764127123 P 2 - 1 59.371345016 0.39432918004 - 2 3.0694590986 -6.3522960431 +1 59.371345016 0.39432918004 +2 3.0694590986 -6.3522960431 P 1 - 1 1.0634401739 1.0000000 +1 1.0634401739 1.0000000 P 1 - 1 0.45022152161 1.0000000 +1 0.45022152161 1.0000000 P 1 - 1 0.18267271344 1.0000000 +1 0.18267271344 1.0000000 P 1 - 1 0.71610333771E-01 1.0000000 +1 0.71610333771E-01 1.0000000 D 1 - 1 3.34300000 1.0000000 +1 3.34300000 1.0000000 D 1 - 1 0.807000000 1.0000000 +1 0.807000000 1.0000000 D 1 - 1 0.365000000 1.0000000 +1 0.365000000 1.0000000 D 1 - 1 0.154000000 1.0000000 +1 0.154000000 1.0000000 F 1 - 1 0.280000000 1.0000000 +1 0.703000000 1.0000000 F 1 - 1 0.703000000 1.0000000 +1 0.280000000 1.0000000 G 1 - 1 0.597000000 1.0000000 +1 0.597000000 1.0000000 SULFUR S 10 - 1 1273410.9023000 0.11767088246E-04 - 2 190697.8300700 0.91478610166E-04 - 3 43397.8853300 0.48090078640E-03 - 4 12291.8096770 0.20257193592E-02 - 5 4009.7420824 0.73190096406E-02 - 6 1447.3531030 0.23300499900E-01 - 7 564.30102913 0.65386213610E-01 - 8 233.74506243 0.15614449910 - 9 101.56402814 0.29318563787 - 10 45.805907187 0.36287914289 +1 1273410.9023000 0.11767088246E-04 +2 190697.8300700 0.91478610166E-04 +3 43397.8853300 0.48090078640E-03 +4 12291.8096770 0.20257193592E-02 +5 4009.7420824 0.73190096406E-02 +6 1447.3531030 0.23300499900E-01 +7 564.30102913 0.65386213610E-01 +8 233.74506243 0.15614449910 +9 101.56402814 0.29318563787 +10 45.805907187 0.36287914289 S 3 - 1 394.27281503 0.18753305081E-01 - 2 121.72249591 0.16870726663 - 3 46.754125963 0.63806830653 +1 394.27281503 0.18753305081E-01 +2 121.72249591 0.16870726663 +3 46.754125963 0.63806830653 S 1 - 1 20.923008254 1.0000000 +1 20.923008254 1.0000000 S 1 - 1 8.2685567800 1.0000000 +1 8.2685567800 1.0000000 S 1 - 1 3.8629345671 1.0000000 +1 3.8629345671 1.0000000 S 1 - 1 1.7794684781 1.0000000 +1 1.7794684781 1.0000000 S 1 - 1 0.61064260103 1.0000000 +1 0.61064260103 1.0000000 S 1 - 1 0.27412269445 1.0000000 +1 0.27412269445 1.0000000 S 1 - 1 0.11325939107 1.0000000 +1 0.11325939107 1.0000000 P 8 - 1 2189.8930459 0.23912552864E-03 - 2 518.94596592 0.20772032158E-02 - 3 168.19560151 0.11242420571E-01 - 4 63.745282788 0.44069933941E-01 - 5 26.597033077 0.12918778608 - 6 11.774251449 0.26910820167 - 7 5.3534379024 0.37855928620 - 8 2.4701911802 0.29692134655 +1 2189.8930459 0.23912552864E-03 +2 518.94596592 0.20772032158E-02 +3 168.19560151 0.11242420571E-01 +4 63.745282788 0.44069933941E-01 +5 26.597033077 0.12918778608 +6 11.774251449 0.26910820167 +7 5.3534379024 0.37855928620 +8 2.4701911802 0.29692134655 P 2 - 1 82.120288349 -0.39420318847E-01 - 2 4.9523532869 0.64048403090 +1 82.120288349 -0.39420318847E-01 +2 4.9523532869 0.64048403090 P 1 - 1 1.0828262029 1.0000000 +1 1.0828262029 1.0000000 P 1 - 1 0.49271277356 1.0000000 +1 0.49271277356 1.0000000 P 1 - 1 0.20483450942 1.0000000 +1 0.20483450942 1.0000000 P 1 - 1 0.80743615716E-01 1.0000000 +1 0.80743615716E-01 1.0000000 D 1 - 1 4.15900000 1.0000000 +1 4.15900000 1.0000000 D 1 - 1 1.01900000 1.0000000 +1 1.01900000 1.0000000 D 1 - 1 0.464000000 1.0000000 +1 0.464000000 1.0000000 D 1 - 1 0.194000000 1.0000000 +1 0.194000000 1.0000000 F 1 - 1 0.335000000 1.0000000 +1 0.869000000 1.0000000 F 1 - 1 0.869000000 1.0000000 +1 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0.24903230028 +10 168.50576608 0.35838320259 +11 78.128761566 0.27777974150 S 4 - 1 1534.5149885 0.74464372833E-02 - 2 475.52976096 0.72993601986E-01 - 3 182.54836839 0.33243104986 - 4 78.916467177 0.61900490005 +1 1534.5149885 0.74464372833E-02 +2 475.52976096 0.72993601986E-01 +3 182.54836839 0.33243104986 +4 78.916467177 0.61900490005 S 1 - 1 35.500865522 1.0000000 +1 35.500865522 1.0000000 S 1 - 1 16.790414486 1.0000000 +1 16.790414486 1.0000000 S 1 - 1 8.0240232510 1.0000000 +1 8.0240232510 1.0000000 S 1 - 1 3.4571682964 1.0000000 +1 3.4571682964 1.0000000 S 1 - 1 1.6599835391 1.0000000 +1 1.6599835391 1.0000000 S 1 - 1 0.73380022453 1.0000000 +1 0.73380022453 1.0000000 S 1 - 1 0.15878613103 1.0000000 +1 0.15878613103 1.0000000 S 1 - 1 0.74535659476E-01 1.0000000 +1 0.74535659476E-01 1.0000000 S 1 - 1 0.32867351695E-01 1.0000000 +1 0.32867351695E-01 1.0000000 P 9 - 1 8425.4331352 0.17491775490E-03 - 2 1995.8758452 0.15378901702E-02 - 3 647.76765681 0.85752453448E-02 - 4 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5.6070455111 0.57392657880 +6 2.5427744163 0.78766058527 D 1 - 1 1.1238296774 1.0000000 +1 1.1238296774 0.77868790423 D 1 - 1 0.47361171459 1.0000000 +1 0.47361171459 0.52932234348 D 1 - 1 0.18161858319 1.0000000 +1 0.18161858319 0.17478168242 D 1 - 1 0.71E-01 1.0000000 +1 0.71E-01 1.0000000 F 1 - 1 6.7580000 1.0000000 +1 6.7580000 1.0000000 F 1 - 1 2.1740000 1.0000000 +1 2.1740000 1.0000000 F 1 - 1 0.6810000 1.0000000 +1 0.6810000 1.0000000 F 1 - 1 0.2130000 1.0000000 +1 0.2130000 1.0000000 G 1 - 1 5.2940000 1.0000000 +1 5.2940000 1.0000000 G 1 - 1 1.5580000 1.0000000 +1 1.5580000 1.0000000 COPPER S 11 - 1 5056467.8898000 0.93501916365E-05 - 2 759457.8383500 0.72323443222E-04 - 3 173524.8849700 0.37813833845E-03 - 4 49327.2599880 0.15870129862E-02 - 5 16144.1499300 0.57220685294E-02 - 6 5844.5964680 0.18268390048E-01 - 7 2284.6812739 0.51893720863E-01 - 8 948.88232514 0.12796192366 - 9 413.66215455 0.25629891036 - 10 187.38942059 0.36064416138 - 11 86.872771648 0.26833664660 +1 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0.27880259960 S 4 - 1 1929.2689992 0.83077002177E-02 - 2 598.07122307 0.81882590163E-01 - 3 229.69667336 0.37588060221 - 4 99.416819228 0.71067260445 +1 1929.2689992 0.83077002177E-02 +2 598.07122307 0.81882590163E-01 +3 229.69667336 0.37588060221 +4 99.416819228 0.71067260445 S 1 - 1 44.241101421 1.0000000 +1 44.241101421 1.0000000 S 1 - 1 21.194367113 1.0000000 +1 21.194367113 1.0000000 S 1 - 1 10.158731597 1.0000000 +1 10.158731597 1.0000000 S 1 - 1 4.3746176158 1.0000000 +1 4.3746176158 1.0000000 S 1 - 1 2.0901489071 1.0000000 +1 2.0901489071 1.0000000 S 1 - 1 0.91869136437 1.0000000 +1 0.91869136437 1.0000000 S 1 - 1 0.19278660606 1.0000000 +1 0.19278660606 1.0000000 S 1 - 1 0.87329915171E-01 1.0000000 +1 0.87329915171E-01 1.0000000 S 1 - 1 0.37552217126E-01 1.0000000 +1 0.37552217126E-01 1.0000000 P 9 - 1 10690.4451070 0.17142867222E-03 - 2 2532.3159340 0.15088012830E-02 - 3 821.94295003 0.84368777910E-02 - 4 313.42757800 0.34898103208E-01 - 5 132.18314247 0.10993617353 - 6 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1 23.647474527 1.0000000 +1 23.647474527 1.0000000 S 1 - 1 11.361701144 1.0000000 +1 11.361701144 1.0000000 S 1 - 1 5.0178135897 1.0000000 +1 5.0178135897 1.0000000 S 1 - 1 2.4102674998 1.0000000 +1 2.4102674998 1.0000000 S 1 - 1 1.0741046685 1.0000000 +1 1.0741046685 1.0000000 S 1 - 1 0.25745075831 1.0000000 +1 0.25745075831 1.0000000 S 1 - 1 0.12175227548 1.0000000 +1 0.12175227548 1.0000000 S 1 - 1 0.52360599017E-01 1.0000000 +1 0.52360599017E-01 1.0000000 P 9 - 1 14711.7504830 0.11130990649E-03 - 2 3482.1451716 0.98495921142E-03 - 3 1130.2186655 0.55854182058E-02 - 4 431.54093448 0.23682413047E-01 - 5 182.41723648 0.78211587173E-01 - 6 82.706753603 0.19503829929 - 7 39.228128772 0.34131988495 - 8 19.201979939 0.35718665135 - 9 9.5056966689 0.16395955052 -P 2 - 1 92.615613022 -0.85848284169E-01 - 2 33.750148165 -0.39435019538 +1 14711.7504830 0.11130990649E-03 +2 3482.1451716 0.98495921142E-03 +3 1130.2186655 0.55854182058E-02 +4 431.54093448 0.23682413047E-01 +5 182.41723648 0.78211587173E-01 +6 82.706753603 0.19503829929 +7 39.228128772 0.34131988495 +8 19.201979939 0.35718665135 +9 9.5056966689 0.16395955052 P 4 - 1 7.3482283015 0.37941606569 - 2 3.7813384844 0.71306291866 - 3 2.3145183128 0.43210001481 - 4 0.80346859715 0.25838122797 +1 7.3482283015 0.37941606569 +2 3.7813384844 0.71306291866 +3 2.3145183128 0.43210001481 +4 0.80346859715 0.25838122797 +P 2 +1 92.615613022 -0.85848284169E-01 +2 33.750148165 -0.39435019538 P 1 - 1 1.5423710087 1.0000000 +1 1.5423710087 1.0000000 P 1 - 1 0.32910239639 1.0000000 +1 0.32910239639 1.0000000 P 1 - 1 0.11834088831 1.0000000 +1 0.11834088831 1.0000000 P 1 - 1 0.41627877699E-01 1.0000000 +1 0.41627877699E-01 1.0000000 D 7 - 1 363.49565218 0.87402299276E-03 - 2 109.01749589 0.76751934098E-02 - 3 41.866430715 0.36388975341E-01 - 4 17.879279894 0.11325183017 - 5 8.1201893671 0.23770881294 - 6 3.7360611356 0.33306060389 - 7 1.6826812549 0.33130613756 +1 363.49565218 0.87402299276E-03 +2 109.01749589 0.76751934098E-02 +3 41.866430715 0.36388975341E-01 +4 17.879279894 0.11325183017 +5 8.1201893671 0.23770881294 +6 3.7360611356 0.33306060389 +7 1.6826812549 0.33130613756 D 1 - 1 0.72655790500 1.0000000 +1 0.72655790500 0.21895437571 D 1 - 1 0.28498585079 1.0000000 +1 0.28498585079 1.0000000 D 1 - 1 0.1120000 1.0000000 +1 0.1120000 1.0000000 F 1 - 1 7.7947037670 1.0000000 +1 7.7947037670 1.0000000 F 1 - 1 2.2956705920 1.0000000 +1 2.2956705920 1.0000000 F 1 - 1 0.18100000000 1.0000000 +1 0.47100000000 1.0000000 F 1 - 1 0.47100000000 1.0000000 +1 0.18100000000 1.0000000 G 1 - 1 0.40320000000 1.0000000 +1 0.40320000000 1.0000000 GERMANIUM S 11 - 1 7233056.0346000 0.76638751457E-05 - 2 1082886.1731000 0.59603601369E-04 - 3 246481.4695900 0.31319088031E-03 - 4 69862.4269550 0.13194051561E-02 - 5 22815.8096620 0.47736099191E-02 - 6 8246.5369297 0.15319250467E-01 - 7 3219.9367257 0.43900870673E-01 - 8 1336.5743706 0.11028573632 - 9 582.87737501 0.22912630489 - 10 264.59511360 0.34779259246 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1.0000000 S 1 - 1 0.33107183846 1.0000000 +1 0.33107183846 1.0000000 S 1 - 1 0.15964081368 1.0000000 +1 0.15964081368 1.0000000 S 1 - 1 0.68463178923E-01 1.0000000 +1 0.68463178923E-01 1.0000000 P 9 - 1 16555.7110740 0.10199370391E-03 - 2 3914.9903745 0.90504190546E-03 - 3 1269.4766518 0.51558490762E-02 - 4 484.35437789 0.22010335708E-01 - 5 204.64985822 0.73434798827E-01 - 6 92.791032094 0.18608955294 - 7 44.055060255 0.33330981945 - 8 21.601319931 0.36229776246 - 9 10.732169233 0.17765186263 -P 2 - 1 100.88933962 -0.11146182144 - 2 36.640254741 -0.52324324314 +1 16555.7110740 0.10199370391E-03 +2 3914.9903745 0.90504190546E-03 +3 1269.4766518 0.51558490762E-02 +4 484.35437789 0.22010335708E-01 +5 204.64985822 0.73434798827E-01 +6 92.791032094 0.18608955294 +7 44.055060255 0.33330981945 +8 21.601319931 0.36229776246 +9 10.732169233 0.17765186263 P 4 - 1 8.0343224115 0.31484763263 - 2 4.5613438333 0.38737744790 - 3 3.1794882223 0.50034353638 - 4 0.92612041457 0.22656707948 +1 8.0343224115 0.31484763263 +2 4.5613438333 0.38737744790 +3 3.1794882223 0.50034353638 +4 0.92612041457 0.22656707948 +P 2 +1 100.88933962 -0.11146182144 +2 36.640254741 -0.52324324314 P 1 - 1 1.7977040907 1.0000000 +1 1.7977040907 1.0000000 P 1 - 1 0.41386865432 1.0000000 +1 0.41386865432 1.0000000 P 1 - 1 0.15830798709 1.0000000 +1 0.15830798709 1.0000000 P 1 - 1 0.57877035911E-01 1.0000000 +1 0.57877035911E-01 1.0000000 D 7 - 1 420.99565921 0.78212192196E-03 - 2 126.36209818 0.69560123831E-02 - 3 48.661473548 0.33712188323E-01 - 4 20.880325527 0.10717291194 - 5 9.5418229355 0.23161030141 - 6 4.4353653868 0.33390954301 - 7 2.0285421942 0.33720676378 +1 420.99565921 0.78212192196E-03 +2 126.36209818 0.69560123831E-02 +3 48.661473548 0.33712188323E-01 +4 20.880325527 0.10717291194 +5 9.5418229355 0.23161030141 +6 4.4353653868 0.33390954301 +7 2.0285421942 0.33720676378 D 1 - 1 0.89484935267 1.0000000 +1 0.89484935267 0.21702473265 D 1 - 1 0.35786074334 1.0000000 +1 0.35786074334 1.0000000 D 1 - 1 0.1400000 1.0000000 +1 0.1400000 1.0000000 F 1 - 1 8.9425329000 1.0000000 +1 8.9425329000 1.0000000 F 1 - 1 2.6920312990 1.0000000 +1 2.6920312990 1.0000000 F 1 - 1 0.54920000000 1.0000000 +1 0.54920000000 1.0000000 F 1 - 1 0.21900000000 1.0000000 +1 0.21900000000 1.0000000 G 1 - 1 0.46810000000 1.0000000 +1 0.46810000000 1.0000000 ARSENIC S 11 - 1 8217482.6198000 0.70590618422E-05 - 2 1230500.3720000 0.54880889611E-04 - 3 280225.8664800 0.28809164698E-03 - 4 79482.5094150 0.12129779464E-02 - 5 25963.7833510 0.43914559880E-02 - 6 9381.4010193 0.14125362961E-01 - 7 3660.4911972 0.40657915618E-01 - 8 1518.2356024 0.10300382633 - 9 661.80098920 0.21730077101 - 10 300.58642127 0.33995751412 - 11 141.11137296 0.31088634077 +1 8217482.6198000 0.70590618422E-05 +2 1230500.3720000 0.54880889611E-04 +3 280225.8664800 0.28809164698E-03 +4 79482.5094150 0.12129779464E-02 +5 25963.7833510 0.43914559880E-02 +6 9381.4010193 0.14125362961E-01 +7 3660.4911972 0.40657915618E-01 +8 1518.2356024 0.10300382633 +9 661.80098920 0.21730077101 +10 300.58642127 0.33995751412 +11 141.11137296 0.31088634077 S 4 - 1 2577.0870580 0.70752991980E-02 - 2 798.07872277 0.71383615256E-01 - 3 306.57574948 0.34287024634 - 4 132.27558802 0.74361403413 +1 2577.0870580 0.70752991980E-02 +2 798.07872277 0.71383615256E-01 +3 306.57574948 0.34287024634 +4 132.27558802 0.74361403413 S 1 - 1 67.448702235 1.0000000 +1 67.448702235 1.0000000 S 1 - 1 29.209180441 1.0000000 +1 29.209180441 1.0000000 S 1 - 1 14.156509326 1.0000000 +1 14.156509326 1.0000000 S 1 - 1 6.5561506682 1.0000000 +1 6.5561506682 1.0000000 S 1 - 1 3.1392847238 1.0000000 +1 3.1392847238 1.0000000 S 1 - 1 1.4294631050 1.0000000 +1 1.4294631050 1.0000000 S 1 - 1 0.41103390885 1.0000000 +1 0.41103390885 1.0000000 S 1 - 1 0.20032453310 1.0000000 +1 0.20032453310 1.0000000 S 1 - 1 0.85669928850E-01 1.0000000 +1 0.85669928850E-01 1.0000000 P 10 - 1 25198.5042780 0.54758168372E-04 - 2 5972.5601381 0.48572462452E-03 - 3 1941.9123183 0.27908085625E-02 - 4 743.59381104 0.12201505962E-01 - 5 315.63828052 0.42666285138E-01 - 6 143.96878925 0.11870919141 - 7 69.068683164 0.24909407023 - 8 34.254305629 0.36061356903 - 9 17.371746759 0.29392241832 - 10 8.7634555628 0.97829057366E-01 +1 25198.5042780 0.54758168372E-04 +2 5972.5601381 0.48572462452E-03 +3 1941.9123183 0.27908085625E-02 +4 743.59381104 0.12201505962E-01 +5 315.63828052 0.42666285138E-01 +6 143.96878925 0.11870919141 +7 69.068683164 0.24909407023 +8 34.254305629 0.36061356903 +9 17.371746759 0.29392241832 +10 8.7634555628 0.97829057366E-01 P 5 - 1 228.49024582 -0.24900140765E-02 - 2 86.313555488 -0.19482515843E-01 - 3 36.751366267 -0.61495071038E-01 - 4 8.5365149464 0.47258065062 - 5 4.1935128599 1.0236065079 +1 228.49024582 -0.24900140765E-02 +2 86.313555488 -0.19482515843E-01 +3 36.751366267 -0.61495071038E-01 +4 8.5365149464 0.47258065062 +5 4.1935128599 1.0236065079 P 1 - 1 2.0464980417 1.0000000 +1 2.0464980417 1.0000000 P 1 - 1 0.98000000000 1.0000000 +1 0.98000000000 1.0000000 P 1 - 1 0.40534340618 1.0000000 +1 0.40534340618 1.0000000 P 1 - 1 0.16655070471 1.0000000 +1 0.16655070471 1.0000000 P 1 - 1 0.65981706123E-01 1.0000000 +1 0.65981706123E-01 1.0000000 D 7 - 1 479.32599612 0.71722800196E-03 - 2 143.96064855 0.64419223046E-02 - 3 55.548909224 0.31776498964E-01 - 4 23.927581006 0.10276249168 - 5 10.988194172 0.22710952843 - 6 5.1489356262 0.33477474118 - 7 2.3836810892 0.34175986071 +1 479.32599612 0.71722800196E-03 +2 143.96064855 0.64419223046E-02 +3 55.548909224 0.31776498964E-01 +4 23.927581006 0.10276249168 +5 10.988194172 0.22710952843 +6 5.1489356262 0.33477474118 +7 2.3836810892 0.34175986071 D 1 - 1 1.0688204667 1.0000000 +1 1.0688204667 0.21462891644 D 1 - 1 0.43305693742 1.0000000 +1 0.43305693742 1.0000000 D 1 - 1 0.1700000 1.0000000 +1 0.1700000 1.0000000 F 1 - 1 10.181096831 1.0000000 +1 10.181096831 1.0000000 F 1 - 1 3.1280704550 1.0000000 +1 3.1280704550 1.0000000 F 1 - 1 0.26400000000 1.0000000 +1 0.64400000000 1.0000000 F 1 - 1 0.64400000000 1.0000000 +1 0.26400000000 1.0000000 G 1 - 1 0.54650000000 1.0000000 +1 0.54650000000 1.0000000 SELENIUM S 11 - 1 9520446.7743000 0.63309690150E-05 - 2 1424984.0802000 0.49267697990E-04 - 3 324127.5768200 0.25920249744E-03 - 4 91774.8769500 0.10943145743E-02 - 5 29932.7257250 0.39706139067E-02 - 6 10804.6179050 0.12801187916E-01 - 7 4214.0134779 0.36980379417E-01 - 8 1747.8116633 0.94461349896E-01 - 9 762.12160878 0.20274705434 - 10 346.45604141 0.32878956424 - 11 163.11569304 0.32300252609 +1 9520446.7743000 0.63309690150E-05 +2 1424984.0802000 0.49267697990E-04 +3 324127.5768200 0.25920249744E-03 +4 91774.8769500 0.10943145743E-02 +5 29932.7257250 0.39706139067E-02 +6 10804.6179050 0.12801187916E-01 +7 4214.0134779 0.36980379417E-01 +8 1747.8116633 0.94461349896E-01 +9 762.12160878 0.20274705434 +10 346.45604141 0.32878956424 +11 163.11569304 0.32300252609 S 4 - 1 2614.5153067 0.79113928518E-02 - 2 818.68552756 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0.82315542085 S 1 - 1 87.919906994 1.0000000 +1 87.919906994 1.0000000 S 1 - 1 35.675840068 1.0000000 +1 35.675840068 1.0000000 S 1 - 1 17.543657842 1.0000000 +1 17.543657842 1.0000000 S 1 - 1 8.4473660433 1.0000000 +1 8.4473660433 1.0000000 S 1 - 1 3.9666180616 1.0000000 +1 3.9666180616 1.0000000 S 1 - 1 1.8356815987 1.0000000 +1 1.8356815987 1.0000000 S 1 - 1 0.59084778776 1.0000000 +1 0.59084778776 1.0000000 S 1 - 1 0.28863218421 1.0000000 +1 0.28863218421 1.0000000 S 1 - 1 0.12153380537 1.0000000 +1 0.12153380537 1.0000000 P 10 - 1 26566.4765790 0.62073657410E-04 - 2 6290.5088566 0.55131636217E-03 - 3 2043.3178410 0.31680110980E-02 - 4 781.67221007 0.13816597290E-01 - 5 331.51078945 0.48018539681E-01 - 6 151.09198667 0.13162015183 - 7 72.395278166 0.26860052203 - 8 35.869510844 0.36827391093 - 9 18.139906191 0.27108612944 - 10 9.0466688944 0.76215338633E-01 +1 26566.4765790 0.62073657410E-04 +2 6290.5088566 0.55131636217E-03 +3 2043.3178410 0.31680110980E-02 +4 781.67221007 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0.11468673282E-01 - 7 5210.9012988 0.33241627469E-01 - 8 2162.1137020 0.85620725674E-01 - 9 943.29291023 0.18708766876 - 10 429.20724331 0.31497583326 - 11 202.40720840 0.33406191042 +1 11713823.0080000 0.56915790360E-05 +2 1755253.3979000 0.44214471278E-04 +3 399717.4192400 0.23227813842E-03 +4 113285.7926000 0.97973661050E-03 +5 36977.2052930 0.35537627541E-02 +6 13355.0365800 0.11468673282E-01 +7 5210.9012988 0.33241627469E-01 +8 2162.1137020 0.85620725674E-01 +9 943.29291023 0.18708766876 +10 429.20724331 0.31497583326 +11 202.40720840 0.33406191042 S 4 - 1 3260.4985521 0.73091509287E-02 - 2 1011.1069716 0.74040355445E-01 - 3 392.44359273 0.35414962222 - 4 173.21702132 0.80188286115 +1 3260.4985521 0.73091509287E-02 +2 1011.1069716 0.74040355445E-01 +3 392.44359273 0.35414962222 +4 173.21702132 0.80188286115 S 1 - 1 96.619988467 1.0000000 +1 96.619988467 1.0000000 S 1 - 1 38.158284867 1.0000000 +1 38.158284867 1.0000000 S 1 - 1 18.959517570 1.0000000 +1 18.959517570 1.0000000 S 1 - 1 9.2505996199 1.0000000 +1 9.2505996199 1.0000000 S 1 - 1 4.3486517621 1.0000000 +1 4.3486517621 1.0000000 S 1 - 1 2.0380324209 1.0000000 +1 2.0380324209 1.0000000 S 1 - 1 0.69110152540 1.0000000 +1 0.69110152540 1.0000000 S 1 - 1 0.33506065143 1.0000000 +1 0.33506065143 1.0000000 S 1 - 1 0.14074441124 1.0000000 +1 0.14074441124 1.0000000 P 10 - 1 28609.3357670 0.60526369543E-04 - 2 6773.1236364 0.53786288403E-03 - 3 2199.8011079 0.30935356550E-02 - 4 841.50201590 0.13514318412E-01 - 5 356.92110288 0.47090086910E-01 - 6 162.71174351 0.12960370449 - 7 78.004264994 0.26607435646 - 8 38.682579997 0.36775851233 - 9 19.589158685 0.27406903542 - 10 9.7990863417 0.78773352304E-01 +1 28609.3357670 0.60526369543E-04 +2 6773.1236364 0.53786288403E-03 +3 2199.8011079 0.30935356550E-02 +4 841.50201590 0.13514318412E-01 +5 356.92110288 0.47090086910E-01 +6 162.71174351 0.12960370449 +7 78.004264994 0.26607435646 +8 38.682579997 0.36775851233 +9 19.589158685 0.27406903542 +10 9.7990863417 0.78773352304E-01 P 5 - 1 261.37786869 -0.16397212361E-02 - 2 100.09932146 -0.12034797573E-01 - 3 44.012139363 -0.34891485263E-01 - 4 10.854010739 0.25212650561 - 5 5.4351930182 0.57400781830 +1 261.37786869 -0.16397212361E-02 +2 100.09932146 -0.12034797573E-01 +3 44.012139363 -0.34891485263E-01 +4 10.854010739 0.25212650561 +5 5.4351930182 0.57400781830 P 1 - 1 2.7062805542 1.0000000 +1 2.7062805542 1.0000000 P 1 - 1 1.3195633408 1.0000000 +1 1.3195633408 1.0000000 P 1 - 1 0.58004455967 1.0000000 +1 0.58004455967 1.0000000 P 1 - 1 0.24329976264 1.0000000 +1 0.24329976264 1.0000000 P 1 - 1 0.96823725087E-01 1.0000000 +1 0.96823725087E-01 1.0000000 D 7 - 1 665.35057386 0.59588702935E-03 - 2 200.17995366 0.54594260457E-02 - 3 77.545085570 0.27980992479E-01 - 4 33.677854345 0.94119165910E-01 - 5 15.624928334 0.21825215619 - 6 7.4427867423 0.33739971242 - 7 3.5336073535 0.35141418853 +1 665.35057386 0.59588702935E-03 +2 200.17995366 0.54594260457E-02 +3 77.545085570 0.27980992479E-01 +4 33.677854345 0.94119165910E-01 +5 15.624928334 0.21825215619 +6 7.4427867423 0.33739971242 +7 3.5336073535 0.35141418853 D 1 - 1 1.6363725142 1.0000000 +1 1.6363725142 0.20756718931 D 1 - 1 0.67845684728 1.0000000 +1 0.67845684728 1.0000000 D 1 - 1 0.2700000 1.0000000 +1 0.2700000 1.0000000 F 1 - 1 14.180116992 1.0000000 +1 14.180116992 1.0000000 F 1 - 1 4.5393183680 1.0000000 +1 4.5393183680 1.0000000 F 1 - 1 0.41300000000 1.0000000 +1 0.95570000000 1.0000000 F 1 - 1 0.95570000000 1.0000000 +1 0.41300000000 1.0000000 G 1 - 1 0.73950000000 1.0000000 +1 0.73950000000 1.0000000 RUBIDIUM S 2 - 1 7.4744618040 0.26999390986 - 2 6.7296180594 -0.42624989529 +1 7.4744618040 0.26999390986 +2 6.7296180594 -0.42624989529 S 1 - 1 2.7822883445 1.0000000 +1 2.7822883445 1.0000000 S 1 - 1 0.53494544647 1.0000000 +1 0.53494544647 1.0000000 S 1 - 1 0.22522959349 1.0000000 +1 0.22522959349 1.0000000 S 1 - 1 0.50765580412E-01 1.0000000 +1 0.50765580412E-01 1.0000000 S 1 - 1 0.26940281781E-01 1.0000000 +1 0.26940281781E-01 1.0000000 S 1 - 1 0.13051395489E-01 1.0000000 +1 0.13051395489E-01 1.0000000 P 4 - 1 5.9998960731 0.54568549670E-01 - 2 3.2040784712 -0.26447792498 - 3 0.86991979950 0.50033505958 - 4 0.44104169728 0.75243449327 +1 5.9998960731 0.54568549670E-01 +2 3.2040784712 -0.26447792498 +3 0.86991979950 0.50033505958 +4 0.44104169728 0.75243449327 P 1 - 1 0.22139898232 1.0000000 +1 0.22139898232 1.0000000 P 1 - 1 0.10679039696 1.0000000 +1 0.10679039696 1.0000000 P 1 - 1 0.33292658822E-01 1.0000000 +1 0.33292658822E-01 1.0000000 P 1 - 1 0.12847003750E-01 1.0000000 +1 0.12847003750E-01 1.0000000 D 2 - 1 4.6530655240 -0.11653388661E-02 - 2 0.44914033653 0.15584297068 +1 4.6530655240 -0.11653388661E-02 +2 0.44914033653 0.15584297068 D 1 - 1 0.10089577190 1.0000000 +1 0.10089577190 0.48262396029 D 1 - 1 0.27432280711E-01 1.0000000 +1 0.27432280711E-01 1.0000000 D 1 - 1 0.95353625581E-02 1.0000000 +1 0.95353625581E-02 1.0000000 F 1 - 1 0.0765800 1.0000000 +1 1.1844800 1.0000000 F 1 - 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0.56304594427E-01 1.0000000 +1 0.56304594427E-01 1.0000000 P 1 - 1 0.21826701680E-01 1.0000000 +1 0.21826701680E-01 1.0000000 D 2 - 1 4.3003648126 -0.43567751655E-02 - 2 0.84876551534 0.13176477946 +1 4.3003648126 -0.43567751655E-02 +2 0.84876551534 0.13176477946 D 1 - 1 0.29200562252 1.0000000 +1 0.29200562252 0.27410245307 D 1 - 1 0.94733990946E-01 1.0000000 +1 0.94733990946E-01 1.0000000 D 1 - 1 0.30479894317E-01 1.0000000 +1 0.30479894317E-01 1.0000000 F 1 - 1 0.1094000 1.0000000 +1 1.3460000 1.0000000 F 1 - 1 0.5408000 1.0000000 +1 0.5408000 1.0000000 F 1 - 1 1.3460000 1.0000000 +1 0.1094000 1.0000000 YTTRIUM S 2 - 1 12.000000000 -0.27445870024 - 2 10.800000000 0.37995468727 +1 12.000000000 -0.27445870024 +2 10.800000000 0.37995468727 S 1 - 1 3.1007372195 1.0000000 +1 3.1007372195 1.0000000 S 1 - 1 0.74155427570 1.0000000 +1 0.74155427570 1.0000000 S 1 - 1 0.34176775775 1.0000000 +1 0.34176775775 1.0000000 S 1 - 1 0.79428797018E-01 1.0000000 +1 0.79428797018E-01 1.0000000 S 1 - 1 0.43308336524E-01 1.0000000 +1 0.43308336524E-01 1.0000000 S 1 - 1 0.21593224872E-01 1.0000000 +1 0.21593224872E-01 1.0000000 P 4 - 1 8.0336135138 0.73041700172E-01 - 2 4.0181723477 -0.41610436192 - 3 1.1052105890 0.55451897342 - 4 0.83219316692 0.62307196069 +1 8.0336135138 0.73041700172E-01 +2 4.0181723477 -0.41610436192 +3 1.1052105890 0.55451897342 +4 0.83219316692 0.62307196069 P 1 - 1 0.44762676666 1.0000000 +1 0.44762676666 1.0000000 P 1 - 1 0.20523347112 1.0000000 +1 0.20523347112 1.0000000 P 1 - 1 0.55045561759E-01 1.0000000 +1 0.55045561759E-01 1.0000000 P 1 - 1 0.22603027453E-01 1.0000000 +1 0.22603027453E-01 1.0000000 D 4 - 1 13.755105347 0.23830583863E-02 - 2 3.9629908552 -0.25068021047E-01 - 3 1.3427449755 0.22348991872 - 4 0.62579248108 0.55237929771 +1 13.755105347 0.23830583863E-02 +2 3.9629908552 -0.25068021047E-01 +3 1.3427449755 0.22348991872 +4 0.62579248108 0.55237929771 D 1 - 1 0.27632363958 1.0000000 +1 0.27632363958 1.0000000 D 1 - 1 0.11706987754 1.0000000 +1 0.11706987754 1.0000000 D 1 - 1 0.46601501035E-01 1.0000000 +1 0.46601501035E-01 1.0000000 F 1 - 1 0.7629100 1.0000000 +1 0.7629100 1.0000000 F 1 - 1 0.2651500 1.0000000 +1 0.2651500 1.0000000 F 1 - 1 0.0921500 1.0000000 +1 0.0921500 1.0000000 G 1 - 1 0.3025000 1.0000000 +1 0.3025000 1.0000000 G 1 - 1 0.1147400 1.0000000 +1 0.1147400 1.0000000 ZIRCONIUM S 2 - 1 13.000000000 0.30219052022 - 2 11.750000000 -0.41145056914 +1 13.000000000 0.30219052022 +2 11.750000000 -0.41145056914 S 1 - 1 3.3679085035 1.0000000 +1 3.3679085035 1.0000000 S 1 - 1 0.83813257389 1.0000000 +1 0.83813257389 1.0000000 S 1 - 1 0.39094081796 1.0000000 +1 0.39094081796 1.0000000 S 1 - 1 0.12165103956 1.0000000 +1 0.12165103956 1.0000000 S 1 - 1 0.68995924030E-01 1.0000000 +1 0.68995924030E-01 1.0000000 S 1 - 1 0.28131941438E-01 1.0000000 +1 0.28131941438E-01 1.0000000 P 4 - 1 8.6639962104 0.73773984271E-01 - 2 4.4109566148 -0.40022747074 - 3 1.2360133871 0.54947233625 - 4 0.87445820593 0.61937721413 +1 8.6639962104 0.73773984271E-01 +2 4.4109566148 -0.40022747074 +3 1.2360133871 0.54947233625 +4 0.87445820593 0.61937721413 P 1 - 1 0.47713887642 1.0000000 +1 0.47713887642 1.0000000 P 1 - 1 0.21764845261 1.0000000 +1 0.21764845261 1.0000000 P 1 - 1 0.57837163627E-01 1.0000000 +1 0.57837163627E-01 1.0000000 P 1 - 1 0.20242456645E-01 1.0000000 +1 0.20242456645E-01 1.0000000 D 4 - 1 14.106535710 0.29285547494E-02 - 2 5.0597471810 -0.19680100129E-01 - 3 1.4340490314 0.24763912308 - 4 0.65933129072 0.53572735030 +1 14.106535710 0.29285547494E-02 +2 5.0597471810 -0.19680100129E-01 +3 1.4340490314 0.24763912308 +4 0.65933129072 0.53572735030 D 1 - 1 0.28894952351 1.0000000 +1 0.28894952351 1.0000000 D 1 - 1 0.12160731860 1.0000000 +1 0.12160731860 1.0000000 D 1 - 1 0.48470078407E-01 1.0000000 +1 0.48470078407E-01 1.0000000 F 1 - 1 1.1417100 1.0000000 +1 1.1417100 1.0000000 F 1 - 1 0.3926100 1.0000000 +1 0.3926100 1.0000000 F 1 - 1 0.1350100 1.0000000 +1 0.1350100 1.0000000 G 1 - 1 0.5307300 1.0000000 +1 0.5307300 1.0000000 G 1 - 1 0.1896900 1.0000000 +1 0.1896900 1.0000000 NIOBIUM S 2 - 1 13.500000000 -0.32410606901 - 2 12.200000000 0.44773333772 +1 13.500000000 -0.32410606901 +2 12.200000000 0.44773333772 S 1 - 1 3.7169274051 1.0000000 +1 3.7169274051 1.0000000 S 1 - 1 0.90652488058 1.0000000 +1 0.90652488058 1.0000000 S 1 - 1 0.41577606051 1.0000000 +1 0.41577606051 1.0000000 S 1 - 1 0.11042511303 1.0000000 +1 0.11042511303 1.0000000 S 1 - 1 0.62821821279E-01 1.0000000 +1 0.62821821279E-01 1.0000000 S 1 - 1 0.28016289999E-01 1.0000000 +1 0.28016289999E-01 1.0000000 P 4 - 1 9.3098091725 0.73705483583E-01 - 2 4.8178682975 -0.38234456657 - 3 1.3632838380 0.54987821838 - 4 0.90647526151 0.61931035808 +1 9.3098091725 0.73705483583E-01 +2 4.8178682975 -0.38234456657 +3 1.3632838380 0.54987821838 +4 0.90647526151 0.61931035808 P 1 - 1 0.50089563075 1.0000000 +1 0.50089563075 1.0000000 P 1 - 1 0.22793279437 1.0000000 +1 0.22793279437 1.0000000 P 1 - 1 0.60000000000E-01 1.0000000 +1 0.60000000000E-01 1.0000000 P 1 - 1 0.20600000000E-01 1.0000000 +1 0.20600000000E-01 1.0000000 D 4 - 1 17.364404474 0.26413526976E-02 - 2 5.3680385855 -0.20806369564E-01 - 3 1.6586089067 0.24555637053 - 4 0.78121461396 0.53651499644 +1 17.364404474 0.26413526976E-02 +2 5.3680385855 -0.20806369564E-01 +3 1.6586089067 0.24555637053 +4 0.78121461396 0.53651499644 D 1 - 1 0.34874234803 1.0000000 +1 0.34874234803 1.0000000 D 1 - 1 0.14844540532 1.0000000 +1 0.14844540532 1.0000000 D 1 - 1 0.59334919015E-01 1.0000000 +1 0.59334919015E-01 1.0000000 F 1 - 1 1.5360500 1.0000000 +1 1.5360500 1.0000000 F 1 - 1 0.5227000 1.0000000 +1 0.5227000 1.0000000 F 1 - 1 0.1778700 1.0000000 +1 0.1778700 1.0000000 G 1 - 1 0.7831800 1.0000000 +1 0.7831800 1.0000000 G 1 - 1 0.2646400 1.0000000 +1 0.2646400 1.0000000 MOLYBDENUM S 3 - 1 15.000000000 0.57082903143E-01 - 2 13.500000000 -0.66824799324 - 3 12.571764111 0.75521146249 +1 15.000000000 0.57082903143E-01 +2 13.500000000 -0.66824799324 +3 12.571764111 0.75521146249 S 1 - 1 4.1304342348 1.0000000 +1 4.1304342348 1.0000000 S 1 - 1 0.96478113331 1.0000000 +1 0.96478113331 1.0000000 S 1 - 1 0.43736648981 1.0000000 +1 0.43736648981 1.0000000 S 1 - 1 0.11318605514 1.0000000 +1 0.11318605514 1.0000000 S 1 - 1 0.57579423658E-01 1.0000000 +1 0.57579423658E-01 1.0000000 S 1 - 1 0.27018151462E-01 1.0000000 +1 0.27018151462E-01 1.0000000 P 4 - 1 9.1087343439 0.10192125262 - 2 5.3495476626 -0.38460279534 - 3 1.4870196599 0.53457134734 - 4 0.90585473836 0.61724117143 +1 9.1087343439 0.10192125262 +2 5.3495476626 -0.38460279534 +3 1.4870196599 0.53457134734 +4 0.90585473836 0.61724117143 P 1 - 1 0.50141240214 1.0000000 +1 0.50141240214 1.0000000 P 1 - 1 0.23286318145 1.0000000 +1 0.23286318145 1.0000000 P 1 - 1 0.62000000000E-01 1.0000000 +1 0.62000000000E-01 1.0000000 P 1 - 1 0.21000000000E-01 1.0000000 +1 0.21000000000E-01 1.0000000 D 4 - 1 17.215377137 0.30147475909E-02 - 2 5.8496916871 -0.28923836319E-01 - 3 1.8232967249 0.25398642015 - 4 0.86970233105 0.52725603860 +1 17.215377137 0.30147475909E-02 +2 5.8496916871 -0.28923836319E-01 +3 1.8232967249 0.25398642015 +4 0.86970233105 0.52725603860 D 1 - 1 0.39461697588 1.0000000 +1 0.39461697588 1.0000000 D 1 - 1 0.17084141240 1.0000000 +1 0.17084141240 1.0000000 D 1 - 1 0.69272819629E-01 1.0000000 +1 0.69272819629E-01 1.0000000 F 1 - 1 1.9462500 1.0000000 +1 1.9462500 1.0000000 F 1 - 1 0.6554500 1.0000000 +1 0.6554500 1.0000000 F 1 - 1 0.2207400 1.0000000 +1 0.2207400 1.0000000 G 1 - 1 1.0598000 1.0000000 +1 1.0598000 1.0000000 G 1 - 1 0.3395800 1.0000000 +1 0.3395800 1.0000000 TECHNETIUM S 3 - 1 15.000000000 -0.31349221639 - 2 13.500000000 0.44793618799 - 3 7.1022525122 0.20051786822E-01 +1 15.000000000 -0.31349221639 +2 13.500000000 0.44793618799 +3 7.1022525122 0.20051786822E-01 S 1 - 1 4.4415995038 1.0000000 +1 4.4415995038 1.0000000 S 1 - 1 1.0660127848 1.0000000 +1 1.0660127848 1.0000000 S 1 - 1 0.48568559673 1.0000000 +1 0.48568559673 1.0000000 S 1 - 1 0.12654965451 1.0000000 +1 0.12654965451 1.0000000 S 1 - 1 0.66997954399E-01 1.0000000 +1 0.66997954399E-01 1.0000000 S 1 - 1 0.29822104753E-01 1.0000000 +1 0.29822104753E-01 1.0000000 P 4 - 1 10.298029968 0.83867175334E-01 - 2 5.7213792785 -0.36246957884 - 3 1.6296063991 0.53649463822 - 4 0.97528623230 0.61837212480 +1 10.298029968 0.83867175334E-01 +2 5.7213792785 -0.36246957884 +3 1.6296063991 0.53649463822 +4 0.97528623230 0.61837212480 P 1 - 1 0.53997625690 1.0000000 +1 0.53997625690 1.0000000 P 1 - 1 0.25172025379 1.0000000 +1 0.25172025379 1.0000000 P 1 - 1 0.64000000000E-01 1.0000000 +1 0.64000000000E-01 1.0000000 P 1 - 1 0.21500000000E-01 1.0000000 +1 0.21500000000E-01 1.0000000 D 4 - 1 18.617708386 0.27056783609E-02 - 2 5.8369803972 -0.35968645824E-01 - 3 2.0921979438 0.21334851537 - 4 1.0148117201 0.45713971996 +1 18.617708386 0.27056783609E-02 +2 5.8369803972 -0.35968645824E-01 +3 2.0921979438 0.21334851537 +4 1.0148117201 0.45713971996 D 1 - 1 0.46154215497 1.0000000 +1 0.46154215497 1.0000000 D 1 - 1 0.19795071041 1.0000000 +1 0.19795071041 1.0000000 D 1 - 1 0.78619872304E-01 1.0000000 +1 0.78619872304E-01 1.0000000 F 1 - 1 2.3724000 1.0000000 +1 2.3724000 1.0000000 F 1 - 1 0.7908000 1.0000000 +1 0.7908000 1.0000000 F 1 - 1 0.2636000 1.0000000 +1 0.2636000 1.0000000 F 1 - 1 0.0878700 1.0000000 +1 0.0878700 1.0000000 G 1 - 1 1.3606500 1.0000000 +1 1.3606500 1.0000000 G 1 - 1 0.4145300 1.0000000 +1 0.4145300 1.0000000 RUTHENIUM S 3 - 1 15.000000000 0.40205707045 - 2 13.500000000 -0.59417167365 - 3 7.2130868530 0.12541032854 +1 15.000000000 0.40205707045 +2 13.500000000 -0.59417167365 +3 7.2130868530 0.12541032854 S 1 - 1 4.5405901225 1.0000000 +1 4.5405901225 1.0000000 S 1 - 1 1.1904973723 1.0000000 +1 1.1904973723 1.0000000 S 1 - 1 0.54307531590 1.0000000 +1 0.54307531590 1.0000000 S 1 - 1 0.13700563039 1.0000000 +1 0.13700563039 1.0000000 S 1 - 1 0.73396375028E-01 1.0000000 +1 0.73396375028E-01 1.0000000 S 1 - 1 0.31250715458E-01 1.0000000 +1 0.31250715458E-01 1.0000000 P 4 - 1 11.388100061 0.55871461629E-01 - 2 6.1591005666 -0.25808446847 - 3 1.7320431063 0.42924265341 - 4 1.0194857402 0.43313353048 +1 11.388100061 0.55871461629E-01 +2 6.1591005666 -0.25808446847 +3 1.7320431063 0.42924265341 +4 1.0194857402 0.43313353048 P 1 - 1 0.58131419111 1.0000000 +1 0.58131419111 1.0000000 P 1 - 1 0.27290530268 1.0000000 +1 0.27290530268 1.0000000 P 1 - 1 0.66000000000E-01 1.0000000 +1 0.66000000000E-01 1.0000000 P 1 - 1 0.22000000000E-01 1.0000000 +1 0.22000000000E-01 1.0000000 D 4 - 1 18.598247778 0.31556859652E-02 - 2 6.7883773752 -0.34551060293E-01 - 3 2.2470797667 0.21708566158 - 4 1.0884195428 0.42834135307 +1 18.598247778 0.31556859652E-02 +2 6.7883773752 -0.34551060293E-01 +3 2.2470797667 0.21708566158 +4 1.0884195428 0.42834135307 D 1 - 1 0.49787892886 1.0000000 +1 0.49787892886 1.0000000 D 1 - 1 0.21481968266 1.0000000 +1 0.21481968266 1.0000000 D 1 - 1 0.85666751170E-01 1.0000000 +1 0.85666751170E-01 1.0000000 F 1 - 1 2.8246600 1.0000000 +1 2.8246600 1.0000000 F 1 - 1 0.9431400 1.0000000 +1 0.9431400 1.0000000 F 1 - 1 0.3149100 1.0000000 +1 0.3149100 1.0000000 F 1 - 1 0.1051500 1.0000000 +1 0.1051500 1.0000000 G 1 - 1 1.7089400 1.0000000 +1 1.7089400 1.0000000 G 1 - 1 0.5387300 1.0000000 +1 0.5387300 1.0000000 RHODIUM S 3 - 1 15.000000000 0.50258059140 - 2 13.500000000 -0.76433277918 - 3 7.4051116103 0.31145290674 +1 15.000000000 0.50258059140 +2 13.500000000 -0.76433277918 +3 7.4051116103 0.31145290674 S 1 - 1 4.5131696431 1.0000000 +1 4.5131696431 1.0000000 S 1 - 1 1.3235977422 1.0000000 +1 1.3235977422 1.0000000 S 1 - 1 0.60954144541 1.0000000 +1 0.60954144541 1.0000000 S 1 - 1 0.18907192773 1.0000000 +1 0.18907192773 1.0000000 S 1 - 1 0.89080450794E-01 1.0000000 +1 0.89080450794E-01 1.0000000 S 1 - 1 0.34131567514E-01 1.0000000 +1 0.34131567514E-01 1.0000000 P 4 - 1 11.839425278 0.59787418531E-01 - 2 6.6953652636 -0.24743454054 - 3 1.8333616287 0.42987003231 - 4 1.0267931770 0.42547313311 +1 11.839425278 0.59787418531E-01 +2 6.6953652636 -0.24743454054 +3 1.8333616287 0.42987003231 +4 1.0267931770 0.42547313311 P 1 - 1 0.58071767020 1.0000000 +1 0.58071767020 1.0000000 P 1 - 1 0.27907753269 1.0000000 +1 0.27907753269 1.0000000 P 1 - 1 0.67108954625E-01 1.0000000 +1 0.67108954625E-01 1.0000000 P 1 - 1 0.22101542156E-01 1.0000000 +1 0.22101542156E-01 1.0000000 D 4 - 1 26.341167176 0.20623159685E-02 - 2 7.8709462705 -0.17239329053E-01 - 3 2.5989970939 0.17284839402 - 4 1.2613435752 0.36282102279 +1 26.341167176 0.20623159685E-02 +2 7.8709462705 -0.17239329053E-01 +3 2.5989970939 0.17284839402 +4 1.2613435752 0.36282102279 D 1 - 1 0.57578407979 1.0000000 +1 0.57578407979 1.0000000 D 1 - 1 0.24725174897 1.0000000 +1 0.24725174897 1.0000000 D 1 - 1 0.97531210324E-01 1.0000000 +1 0.97531210324E-01 1.0000000 F 1 - 1 3.2739100 1.0000000 +1 3.2739100 1.0000000 F 1 - 1 1.0949900 1.0000000 +1 1.0949900 1.0000000 F 1 - 1 0.3662300 1.0000000 +1 0.3662300 1.0000000 F 1 - 1 0.1224900 1.0000000 +1 0.1224900 1.0000000 G 1 - 1 2.0298900 1.0000000 +1 2.0298900 1.0000000 G 1 - 1 0.6629400 1.0000000 +1 0.6629400 1.0000000 PALLADIUM S 3 - 1 15.262399331 0.44145727454 - 2 13.721983176 -0.70293005979 - 3 4.8448286268 0.36095390108 +1 15.262399331 0.44145727454 +2 13.721983176 -0.70293005979 +3 4.8448286268 0.36095390108 S 1 - 1 8.7309326588 1.0000000 +1 8.7309326588 1.0000000 S 1 - 1 1.4357564094 1.0000000 +1 1.4357564094 1.0000000 S 1 - 1 0.66088433720 1.0000000 +1 0.66088433720 1.0000000 S 1 - 1 0.20897212790 1.0000000 +1 0.20897212790 1.0000000 S 1 - 1 0.91936735872E-01 1.0000000 +1 0.91936735872E-01 1.0000000 S 1 - 1 0.34733479706E-01 1.0000000 +1 0.34733479706E-01 1.0000000 P 4 - 1 12.585237008 0.60002003747E-01 - 2 7.2058104839 -0.24022183118 - 3 1.9558705640 0.43424940067 - 4 1.0534418618 0.42084436088 +1 12.585237008 0.60002003747E-01 +2 7.2058104839 -0.24022183118 +3 1.9558705640 0.43424940067 +4 1.0534418618 0.42084436088 P 1 - 1 0.59809389552 1.0000000 +1 0.59809389552 1.0000000 P 1 - 1 0.30362411297 1.0000000 +1 0.30362411297 1.0000000 P 1 - 1 0.88000000000E-01 1.0000000 +1 0.88000000000E-01 1.0000000 P 1 - 1 0.30000000000E-01 1.0000000 +1 0.30000000000E-01 1.0000000 D 4 - 1 28.840985892 0.21131470308E-02 - 2 8.4584163440 -0.17913194955E-01 - 3 2.8648941754 0.17165507663 - 4 1.3966488847 0.36149251150 +1 28.840985892 0.21131470308E-02 +2 8.4584163440 -0.17913194955E-01 +3 2.8648941754 0.17165507663 +4 1.3966488847 0.36149251150 D 1 - 1 0.63921677230 1.0000000 +1 0.63921677230 1.0000000 D 1 - 1 0.27502319836 1.0000000 +1 0.27502319836 1.0000000 D 1 - 1 0.10829940074 1.0000000 +1 0.10829940074 1.0000000 F 1 - 1 3.7200000 1.0000000 +1 3.7200000 1.0000000 F 1 - 1 1.2462900 1.0000000 +1 1.2462900 1.0000000 F 1 - 1 0.4175400 1.0000000 +1 0.4175400 1.0000000 F 1 - 1 0.1398900 1.0000000 +1 0.1398900 1.0000000 G 1 - 1 2.3234500 1.0000000 +1 2.3234500 1.0000000 G 1 - 1 0.7871500 1.0000000 +1 0.7871500 1.0000000 SILVER S 4 - 1 256.50898381 0.73215128094E-03 - 2 19.000000000 -0.14706983774 - 3 14.129749737 0.47914881797 - 4 9.4840599768 -0.26930801705 +1 256.50898381 0.73215128094E-03 +2 19.000000000 -0.14706983774 +3 14.129749737 0.47914881797 +4 9.4840599768 -0.26930801705 S 1 - 1 5.5812682897 1.0000000 +1 5.5812682897 1.0000000 S 1 - 1 1.4763753299 1.0000000 +1 1.4763753299 1.0000000 S 1 - 1 0.66184584335 1.0000000 +1 0.66184584335 1.0000000 S 1 - 1 0.15382171742 1.0000000 +1 0.15382171742 1.0000000 S 1 - 1 0.79534248689E-01 1.0000000 +1 0.79534248689E-01 1.0000000 S 1 - 1 0.32408624506E-01 1.0000000 +1 0.32408624506E-01 1.0000000 P 4 - 1 13.350389537 0.62479151672E-01 - 2 7.7163302467 -0.24398688175 - 3 2.0864535219 0.45439758415 - 4 1.0577805733 0.47607485340 +1 13.350389537 0.62479151672E-01 +2 7.7163302467 -0.24398688175 +3 2.0864535219 0.45439758415 +4 1.0577805733 0.47607485340 P 1 - 1 0.52564427657 1.0000000 +1 0.52564427657 1.0000000 P 1 - 1 0.23694908895 1.0000000 +1 0.23694908895 1.0000000 P 1 - 1 0.66457980332E-01 1.0000000 +1 0.66457980332E-01 1.0000000 P 1 - 1 0.21864839286E-01 1.0000000 +1 0.21864839286E-01 1.0000000 D 4 - 1 32.147961274 0.34564677092E-02 - 2 9.0323725307 -0.28135297216E-01 - 3 3.1673540854 0.26999486025 - 4 1.5519381135 0.57666767772 +1 32.147961274 0.34564677092E-02 +2 9.0323725307 -0.28135297216E-01 +3 3.1673540854 0.26999486025 +4 1.5519381135 0.57666767772 D 1 - 1 0.71310284000 1.0000000 +1 0.71310284000 1.0000000 D 1 - 1 0.30749741551 1.0000000 +1 0.30749741551 1.0000000 D 1 - 1 0.12094304210 1.0000000 +1 0.12094304210 1.0000000 F 1 - 1 4.1631100 1.0000000 +1 4.1631100 1.0000000 F 1 - 1 1.3971100 1.0000000 +1 1.3971100 1.0000000 F 1 - 1 0.4688600 1.0000000 +1 0.4688600 1.0000000 F 1 - 1 0.1573500 1.0000000 +1 0.1573500 1.0000000 G 1 - 1 2.5896000 1.0000000 +1 2.5896000 1.0000000 G 1 - 1 0.9113500 1.0000000 +1 0.9113500 1.0000000 CADMIUM S 4 - 1 269.30016289 0.62688949336E-03 - 2 18.554269093 -0.43456616075 - 3 16.729943183 0.66043072415 - 4 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5.6493757173 0.79372183416095 +5 2.4547686106 0.29055549251205 +6 1.3909015593 0.38177920669704 +7 0.78934505572 0.29342954207529 D 1 - 1 0.44107648549 1.0000000 +1 0.44107648549 1.0000000 D 1 - 1 0.23631248810 1.0000000 +1 0.23631248810 1.0000000 D 1 - 1 0.10930000000 1.0000000 +1 0.10930000000 1.0000000 F 1 - 1 0.489400000 1.0000000 +1 2.8220658714 1.0000000 F 1 - 1 0.200200000 1.0000000 +1 1.3122000000 1.0000000 F 1 - 1 1.3122000000 1.0000000 +1 0.489400000 1.0000000 F 1 - 1 2.8220658714 1.0000000 +1 0.200200000 1.0000000 G 1 - 1 0.407400000 1.0000000 +1 0.407400000 1.0000000 ASTATINE S 9 - 1 9090.2800000 0.35000000000E-04 - 2 1373.0700000 0.24200000000E-03 - 3 307.95000000 0.81500000000E-03 - 4 48.017600000 0.84650000000E-02 - 5 23.909900000 -0.14733300000 - 6 14.933400000 0.63241500000 - 7 9.3317100000 -0.61640600000 - 8 5.8320600000 -0.61925800000 - 9 2.2878700000 0.78512400000 +1 9090.2800000 0.35000000000E-04 +2 1373.0700000 0.24200000000E-03 +3 307.95000000 0.81500000000E-03 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0.17119600000 +4 8.1606100000 -0.40887500000 +5 5.0980800000 -0.16407000000E-01 +6 2.3787600000 0.58817200000 +7 1.2375500000 0.50099700000 P 3 - 1 8.7977584321 -0.23832810213 - 2 8.0996431502 0.28585830834 - 3 0.67629719775 0.46050935965 +1 8.7977584321 -0.23832810213 +2 8.0996431502 0.28585830834 +3 0.67629719775 0.46050935965 P 1 - 1 0.60785017930 1.0000000 +1 0.60785017930 1.0000000 P 1 - 1 0.26116561417 1.0000000 +1 0.26116561417 1.0000000 P 1 - 1 0.11948611257 1.0000000 +1 0.11948611257 1.0000000 P 1 - 1 0.52899086095E-01 1.0000000 +1 0.52899086095E-01 1.0000000 D 7 - 1 76.152584155 0.54645145370E-03 - 2 17.982092186 0.70498116717E-02 - 3 5.8900316564 -0.59711331046 - 4 5.6001503121 0.56517203927 - 5 2.4782622062 0.32344318344 - 6 1.3928750256 0.39511263456 - 7 0.78560551382 0.27094838862 +1 76.152584155 0.54645145370E-03 +2 17.982092186 0.70498116717E-02 +3 5.8900316564 -0.59711331046 +4 5.6001503121 0.56517203927 +5 2.4782622062 0.32344318344 +6 1.3928750256 0.39511263456 +7 0.78560551382 0.27094838862 D 1 - 1 0.44173978741 1.0000000 +1 0.44173978741 1.0000000 D 1 - 1 0.24984733563 1.0000000 +1 0.24984733563 1.0000000 D 1 - 1 0.12700000000 1.0000000 +1 0.12700000000 1.0000000 F 1 - 1 0.538900000 1.0000000 +1 3.0086421207 1.0000000 F 1 - 1 0.228700000 1.0000000 +1 1.4237200000 1.0000000 F 1 - 1 1.4237200000 1.0000000 +1 0.538900000 1.0000000 F 1 - 1 3.0086421207 1.0000000 +1 0.228700000 1.0000000 G 1 - 1 0.436300000 1.0000000 +1 0.436300000 1.0000000 RADON S 9 - 1 12715.6000000 0.47000000000E-04 - 2 1913.3000000 0.33800000000E-03 - 3 429.95600000 0.12800000000E-02 - 4 100.97800000 0.27820000000E-02 - 5 24.470800000 -0.10042100000 - 6 15.292200000 0.53982400000 - 7 9.5548300000 -0.57385600000 - 8 5.9666100000 -0.61000000000 - 9 2.3893900000 0.79325300000 +1 12715.6000000 0.47000000000E-04 +2 1913.3000000 0.33800000000E-03 +3 429.95600000 0.12800000000E-02 +4 100.97800000 0.27820000000E-02 +5 24.470800000 -0.10042100000 +6 15.292200000 0.53982400000 +7 9.5548300000 -0.57385600000 +8 5.9666100000 -0.61000000000 +9 2.3893900000 0.79325300000 S 3 - 1 17.195195341 0.16333005101 - 2 14.230303720 -0.27167744770 - 3 3.0760339153 0.52372666490 +1 17.195195341 0.16333005101 +2 14.230303720 -0.27167744770 +3 3.0760339153 0.52372666490 S 1 - 1 1.3276477516 1.0000000 +1 1.3276477516 1.0000000 S 1 - 1 0.69973866760 1.0000000 +1 0.69973866760 1.0000000 S 1 - 1 0.33174234887 1.0000000 +1 0.33174234887 1.0000000 S 1 - 1 0.16093431878 1.0000000 +1 0.16093431878 1.0000000 S 1 - 1 0.75883596172E-01 1.0000000 +1 0.75883596172E-01 1.0000000 P 7 - 1 131.70800000 0.58500000000E-03 - 2 21.401600000 -0.14438000000E-01 - 3 13.382600000 0.17009500000 - 4 8.3688000000 -0.42250400000 - 5 5.2294500000 -0.17190000000E-02 - 6 2.4768500000 0.60115800000 - 7 1.3018000000 0.49278000000 +1 131.70800000 0.58500000000E-03 +2 21.401600000 -0.14438000000E-01 +3 13.382600000 0.17009500000 +4 8.3688000000 -0.42250400000 +5 5.2294500000 -0.17190000000E-02 +6 2.4768500000 0.60115800000 +7 1.3018000000 0.49278000000 P 3 - 1 9.0768547920 -0.23950411879 - 2 8.3822367043 0.28554010268 - 3 0.70618692299 0.46017587936 +1 9.0768547920 -0.23950411879 +2 8.3822367043 0.28554010268 +3 0.70618692299 0.46017587936 P 1 - 1 0.64553860374 1.0000000 +1 0.64553860374 1.0000000 P 1 - 1 0.28380500916 1.0000000 +1 0.28380500916 1.0000000 P 1 - 1 0.13160518578 1.0000000 +1 0.13160518578 1.0000000 P 1 - 1 0.58958259826E-01 1.0000000 +1 0.58958259826E-01 1.0000000 D 8 - 1 183.73000000 0.12900000000E-03 - 2 54.689700000 0.94900000000E-03 - 3 16.425500000 0.10100000000E-01 - 4 7.3050000000 -0.87309000000E-01 - 5 4.2747700000 0.71452000000E-01 - 6 2.6114200000 0.29537800000 - 7 1.5667400000 0.35873100000 - 8 0.96097900000 0.25612000000 +1 183.73000000 0.12900000000E-03 +2 54.689700000 0.94900000000E-03 +3 16.425500000 0.10100000000E-01 +4 7.3050000000 -0.87309000000E-01 +5 4.2747700000 0.71452000000E-01 +6 2.6114200000 0.29537800000 +7 1.5667400000 0.35873100000 +8 0.96097900000 0.25612000000 D 1 - 1 0.59653500000 1.0000000 +1 0.59653500000 1.0000000 D 1 - 1 0.34202800000 1.0000000 +1 0.34202800000 1.0000000 D 1 - 1 0.15160000000 1.0000000 +1 0.15160000000 1.0000000 F 1 - 1 0.594000000 1.0000000 +1 3.2498641894 1.0000000 F 1 - 1 0.268400000 1.0000000 +1 1.5556400000 1.0000000 F 1 - 1 1.5556400000 1.0000000 +1 0.594000000 1.0000000 F 1 - 1 3.2498641894 1.0000000 +1 0.268400000 1.0000000 G 1 - 1 0.476300000 1.0000000 - +1 0.476300000 1.0000000 +$END +$ECP +RB-ECP GEN 28 3 +1 ----- f-ul potential ----- + -12.3169000 2 3.8431140 +3 ----- s-f potential ----- + 89.5001980 2 5.0365510 + 0.4937610 2 1.9708490 + 12.3169000 2 3.8431140 +3 ----- p-f potential ----- + 58.5689740 2 4.2583410 + 0.4317910 2 1.4707090 + 12.3169000 2 3.8431140 +3 ----- d-f potential ----- + 26.2248980 2 3.0231270 + 0.9628390 2 0.6503830 + 12.3169000 2 3.8431140 +SR-ECP GEN 28 3 +1 ----- f-ul potential ----- + -15.8059920 2 4.6339750 +3 ----- s-f potential ----- + 135.4794300 2 7.4000740 + 17.5344630 2 3.6063790 + 15.8059920 2 4.6339750 +3 ----- p-f potential ----- + 88.3597090 2 6.4848680 + 15.3943720 2 3.2880530 + 15.8059920 2 4.6339750 +3 ----- d-f potential ----- + 29.8889870 2 4.6228410 + 6.6594140 2 2.2469040 + 15.8059920 2 4.6339750 +Y-ECP GEN 28 3 +2 ----- f-ul potential ----- + -19.12219811 2 6.5842120 + -2.43637543 2 3.2921060 +4 ----- s-f potential ----- + 135.15384412 2 7.4880494 + 15.55244130 2 3.7440247 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- p-f potential ----- + 87.78499167 2 6.4453772 + 11.56406599 2 3.2226886 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- d-f potential ----- + 29.70100072 2 4.6584472 + 5.53996847 2 2.3292236 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +ZR-ECP GEN 28 3 +2 ----- f-ul potential ----- + -21.09377605 2 7.5400000 + -3.08069427 2 3.7700000 +4 ----- s-f potential ----- + 150.26759106 2 8.2000000 + 18.97621650 2 4.0897278 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- p-f potential ----- + 99.62212372 2 7.1100000 + 14.16873329 2 3.5967980 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- d-f potential ----- + 35.04512355 2 5.3500000 + 6.11125948 2 2.4918215 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +NB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -22.92954996 2 8.4900000 + -3.66630986 2 4.2500000 +4 ----- s-f potential ----- + 165.17914349 2 8.9000000 + 21.99297437 2 4.4300000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- p-f potential ----- + 111.79441445 2 7.7700000 + 16.63348326 2 3.9600000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- d-f potential ----- + 38.11224880 2 6.0500000 + 8.03916727 2 2.8400000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +MO-ECP GEN 28 3 +2 ----- f-ul potential ----- + -24.80517707 2 9.4500000 + -4.15378155 2 4.7200000 +4 ----- s-f potential ----- + 180.10310850 2 9.7145938 + 24.99722791 2 4.6805004 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- p-f potential ----- + 123.77275231 2 8.1421366 + 19.53022800 2 4.6259863 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- d-f potential ----- + 48.37502229 2 6.6184148 + 8.89205274 2 3.2487516 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +TC-ECP GEN 28 3 +2 ----- f-ul potential ----- + -26.56244747 2 10.4000000 + -4.58568054 2 5.2000000 +4 ----- s-f potential ----- + 195.15916591 2 10.4223462 + 28.09260333 2 5.0365160 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- p-f potential ----- + 135.28456622 2 8.9504494 + 21.80650430 2 4.8544394 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- d-f potential ----- + 54.32972942 2 6.9456968 + 11.15506795 2 3.9705849 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +RU-ECP GEN 28 3 +2 ----- f-ul potential ----- + -28.34061627 2 11.3600000 + -4.94462923 2 5.6800000 +4 ----- s-f potential ----- + 209.82297122 2 11.1052693 + 30.65472642 2 5.4147454 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- p-f potential ----- + 146.33618228 2 9.7712707 + 24.12787723 2 5.0739908 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- d-f potential ----- + 67.51589667 2 7.6714231 + 9.87010415 2 4.1365647 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +RH-ECP GEN 28 3 +2 ----- f-ul potential ----- + -30.09345572 2 12.3100000 + -5.21848192 2 6.1600000 +4 ----- s-f potential ----- + 225.34775353 2 11.7200000 + 32.82318898 2 5.8200000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- p-f potential ----- + 158.70941159 2 10.4200000 + 26.44410049 2 5.4500000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- d-f potential ----- + 62.75862572 2 8.8200000 + 10.97871947 2 3.8700000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +PD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -31.92955431 2 13.2700000 + -5.39821694 2 6.6300000 +4 ----- s-f potential ----- + 240.22904033 2 12.4300000 + 35.17194347 2 6.1707594 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- p-f potential ----- + 170.41727605 2 11.0800000 + 28.47213287 2 5.8295541 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- d-f potential ----- + 69.01384488 2 9.5100000 + 11.75086158 2 4.1397811 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +AG-ECP GEN 28 3 +2 ----- f-ul potential ----- + -33.68992012 2 14.2200000 + -5.53112021 2 7.1100000 +4 ----- s-f potential ----- + 255.13936452 2 13.1300000 + 36.86612154 2 6.5100000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- p-f potential ----- + 182.18186871 2 11.7400000 + 30.35775148 2 6.2000000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- d-f potential ----- + 73.71926087 2 10.2100000 + 12.50211712 2 4.3800000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +CD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -35.47662555 2 15.1847957 + -5.61767685 2 7.5923978 +4 ----- s-f potential ----- + 270.00948324 2 13.8358689 + 38.76730798 2 6.8572704 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- p-f potential ----- + 193.82962939 2 12.4049710 + 31.89652523 2 6.5677995 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- d-f potential ----- + 79.19364700 2 10.8969253 + 13.23082674 2 4.6411649 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +IN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -13.72807800 2 12.53905600 + -18.20686600 2 12.55256100 +4 ----- s-f potential ----- + 281.12235000 2 15.39282200 + 61.90147000 2 8.05586400 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- p-f potential ----- + 67.46215400 2 13.92867200 + 134.94925000 2 13.34723400 + 14.74614000 2 7.61413200 + 29.63926200 2 7.31836500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- d-f potential ----- + 35.49325400 2 14.03471500 + 53.17877300 2 14.51161600 + 9.17728100 2 5.55055000 + 12.39241000 2 5.05941500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +SN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -12.57633300 2 12.28234800 + -16.59594400 2 12.27215000 +4 ----- s-f potential ----- + 279.98868200 2 17.42041400 + 62.37781000 2 7.63115500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- p-f potential ----- + 66.16252300 2 16.13102400 + 132.17439600 2 15.62807700 + 16.33941700 2 7.32560800 + 32.48895900 2 6.94251900 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- d-f potential ----- + 36.38744100 2 15.51497600 + 54.50784100 2 15.18816000 + 8.69682300 2 5.45602400 + 12.84020800 2 5.36310500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +SB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.36680100 2 14.44497800 + -20.29613800 2 14.44929500 +4 ----- s-f potential ----- + 281.07158100 2 16.33086500 + 61.71660400 2 8.55654200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- p-f potential ----- + 67.45738000 2 14.47033700 + 134.93350300 2 13.81619400 + 14.71634400 2 8.42492400 + 29.51851200 2 8.09272800 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- d-f potential ----- + 35.44781500 2 14.88633100 + 53.14346600 2 15.14631900 + 9.17922300 2 5.90826700 + 13.24025300 2 5.59432200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +TE-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.74545000 2 15.20616800 + -20.74244800 2 15.20170200 +4 ----- s-f potential ----- + 281.04584300 2 16.81447300 + 61.62065600 2 8.79352600 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- p-f potential ----- + 67.44946400 2 14.87780100 + 134.90430400 2 14.26973100 + 14.68954700 2 8.72443500 + 29.41506300 2 8.29151500 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- d-f potential ----- + 35.43205700 2 15.20500800 + 53.13568700 2 15.22584800 + 9.06980200 2 6.07176900 + 13.12230400 2 5.80476000 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +I-ECP GEN 28 3 +4 ----- f-ul potential ----- + -21.84204000 2 19.45860900 + -28.46819100 2 19.34926000 + -0.24371300 2 4.82376700 + -0.32080400 2 4.88431500 +7 ----- s-f potential ----- + 49.99429300 2 40.01583500 + 281.02531700 2 17.42974700 + 61.57332600 2 9.00548400 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +8 ----- p-f potential ----- + 67.44284100 2 15.35546600 + 134.88113700 2 14.97183300 + 14.67505100 2 8.96016400 + 29.37566600 2 8.25909600 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +10 ----- d-f potential ----- + 35.43952900 2 15.06890800 + 53.17605700 2 14.55532200 + 9.06719500 2 6.71864700 + 13.20693700 2 6.45639300 + 0.08933500 2 1.19177900 + 0.05238000 2 1.29115700 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +XE-ECP GEN 28 3 +4 ----- f-ul potential ----- + -23.08929500 2 20.88155700 + -30.07447500 2 20.78344300 + -0.28822700 2 5.25338900 + -0.38692400 2 5.36118800 +7 ----- s-f potential ----- + 49.99796200 2 40.00518400 + 281.01330300 2 17.81221400 + 61.53825500 2 9.30415000 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +8 ----- p-f potential ----- + 67.43914200 2 15.70177200 + 134.87471100 2 15.25860800 + 14.66330000 2 9.29218400 + 29.35473000 2 8.55900300 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +10 ----- d-f potential ----- + 35.43690800 2 15.18560000 + 53.19577200 2 14.28450000 + 9.04623200 2 7.12188900 + 13.22368100 2 6.99196300 + 0.08485300 2 0.62394600 + 0.04415500 2 0.64728400 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +CS-ECP GEN 46 3 +1 ----- f-ul potential ----- + -28.8843090 2 3.1232690 +3 ----- s-f potential ----- + 84.5477300 2 4.0797500 + 16.6541730 2 2.4174060 + 28.8843090 2 3.1232690 +3 ----- p-f potential ----- + 157.0490590 2 5.5140800 + 26.4233070 2 2.1603160 + 28.8843090 2 3.1232690 +3 ----- d-f potential ----- + 13.1727530 2 1.8074100 + 3.3428330 2 0.8581820 + 28.8843090 2 3.1232690 +BA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -33.4731740 2 3.5894650 +3 ----- s-f potential ----- + 427.8458160 2 9.5269860 + 204.4175300 2 4.4875100 + 33.4731740 2 3.5894650 +3 ----- p-f potential ----- + 293.6058640 2 8.3159300 + 294.1933160 2 4.2922170 + 33.4731740 2 3.5894650 +3 ----- d-f potential ----- + 112.5504020 2 5.9161080 + 181.7826210 2 2.8748420 + 33.4731740 2 3.5894650 +LA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -36.0100160 2 4.0286000 +3 ----- s-f potential ----- + 91.9321770 2 3.3099000 + -3.7887640 2 1.6550000 + 36.0100160 2 4.0286000 +3 ----- p-f potential ----- + 63.7594860 2 2.8368000 + -0.6479580 2 1.4184000 + 36.0100160 2 4.0286000 +3 ----- d-f potential ----- + 36.1161730 2 2.0213000 + 0.2191140 2 1.0107000 + 36.0100160 2 4.0286000 +CE-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 580.08345700 2 20.13782900 +1 ----- p-h potential ----- + 310.30283300 2 15.99848200 +1 ----- d-h potential ----- + 167.81394400 2 14.97418700 +1 ----- f-h potential ----- + -49.39022900 2 23.40245500 +1 ----- g-h potential ----- + -21.33187900 2 16.57055300 +PR-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 577.57312200 2 20.76627800 +1 ----- p-h potential ----- + 295.78584600 2 16.07844800 +1 ----- d-h potential ----- + 150.86705500 2 14.70508900 +1 ----- f-h potential ----- + -48.73676600 2 23.37896900 +1 ----- g-h potential ----- + -22.32948800 2 17.44713800 +ND-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 574.37098000 2 21.35226700 +1 ----- p-h potential ----- + 280.94644000 2 16.11926500 +1 ----- d-h potential ----- + 138.67062700 2 14.49410300 +1 ----- f-h potential ----- + -47.52266800 2 23.18386000 +1 ----- g-h potential ----- + -23.34458700 2 18.34417400 +PM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 575.39574900 2 21.94286500 +1 ----- p-h potential ----- + 281.70451400 2 16.55516100 +1 ----- d-h potential ----- + 123.52473700 2 13.96030800 +1 ----- f-h potential ----- + -50.74151100 2 24.03354600 +1 ----- g-h potential ----- + -24.37251000 2 19.26024500 +SM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 572.98533200 2 22.34447100 +1 ----- p-h potential ----- + 272.35914500 2 16.69459000 +1 ----- d-h potential ----- + 115.29390000 2 13.72770500 +1 ----- f-h potential ----- + -51.10839200 2 24.05909200 +1 ----- g-h potential ----- + -25.42188500 2 20.19724900 +EU-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 607.65933100 2 23.47138400 +1 ----- p-h potential ----- + 264.38547600 2 16.77247900 +1 ----- d-h potential ----- + 115.38137500 2 13.98134300 +1 ----- f-h potential ----- + -49.40079400 2 23.96288800 +1 ----- g-h potential ----- + -26.74827300 2 21.23245800 +GD-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 637.20086900 2 24.60215100 +1 ----- p-h potential ----- + 261.68960100 2 16.88925000 +1 ----- d-h potential ----- + 106.85653300 2 13.64335800 +1 ----- f-h potential ----- + -50.68359000 2 24.12691700 +1 ----- g-h potential ----- + -27.57963000 2 22.13188700 +TB-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 668.59715500 2 24.95295600 +1 ----- p-h potential ----- + 266.98047500 2 17.61089900 +1 ----- d-h potential ----- + 97.50659600 2 12.97600900 +1 ----- f-h potential ----- + -52.17575700 2 24.24886900 +1 ----- g-h potential ----- + -28.69426800 2 23.13067200 +DY-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 705.67122100 2 26.42958600 +1 ----- p-h potential ----- + 254.86698900 2 17.31703400 +1 ----- d-h potential ----- + 95.04518700 2 12.91359900 +1 ----- f-h potential ----- + -54.57409300 2 24.90787800 +1 ----- g-h potential ----- + -29.82827700 2 24.14875300 +HO-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 755.70313600 2 28.39725700 +1 ----- p-h potential ----- + 253.55199800 2 17.43863300 +1 ----- d-h potential ----- + 89.63567700 2 12.43421200 +1 ----- f-h potential ----- + -55.48203600 2 25.38701000 +1 ----- g-h potential ----- + -30.99112500 2 25.18850100 +ER-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 800.95287600 2 29.79859200 +1 ----- p-h potential ----- + 262.01986900 2 18.11423700 +1 ----- d-h potential ----- + 80.17055200 2 11.36958700 +1 ----- f-h potential ----- + -42.33628500 2 21.82123300 +1 ----- g-h potential ----- + -32.18527800 2 26.25073500 +TM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 845.51074300 2 31.14412200 +1 ----- p-h potential ----- + 258.58523900 2 18.09235300 +1 ----- d-h potential ----- + 80.72905900 2 11.46915900 +1 ----- f-h potential ----- + -48.70126600 2 23.60554400 +1 ----- g-h potential ----- + -33.39549600 2 27.32978100 +YB-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 891.01377700 2 32.42448400 +1 ----- p-h potential ----- + 264.03695300 2 18.65623200 +1 ----- d-h potential ----- + 73.92391900 2 10.49022200 +1 ----- f-h potential ----- + -39.59217300 2 20.77418300 +1 ----- g-h potential ----- + -34.63863800 2 28.43102800 +LU-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 989.99558400 2 35.16209700 +1 ----- p-h potential ----- + 278.86565200 2 19.46440200 +1 ----- d-h potential ----- + 71.00917800 2 10.00686500 +1 ----- f-h potential ----- + -47.40589000 2 23.51793200 +1 ----- g-h potential ----- + -35.55714600 2 29.41223800 +HF-ECP GEN 60 3 +1 ----- f-ul potential ----- + 10.04672251 2 1.78576984 +3 ----- s-f potential ----- + 1499.28471073 2 14.76995900 + 40.28210136 2 7.38497940 + -10.04672251 2 1.78576984 +3 ----- p-f potential ----- + 397.73300533 2 9.84948950 + 19.31640586 2 4.92474450 + -10.04672251 2 1.78576984 +3 ----- d-f potential ----- + 101.32980526 2 6.09675640 + 5.87343821 2 3.04837820 + -10.04672251 2 1.78576984 +TA-ECP GEN 60 3 +1 ----- f-ul potential ----- + 12.01796094 2 2.01788111 +3 ----- s-f potential ----- + 1345.88064703 2 14.54640770 + 36.76680620 2 7.27320380 + -12.01796094 2 2.01788111 +3 ----- p-f potential ----- + 378.42530145 2 9.93556529 + 22.29309086 2 4.96778243 + -12.01796094 2 2.01788111 +3 ----- d-f potential ----- + 104.88395571 2 6.34737691 + 8.75584805 2 3.17368846 + -12.01796094 2 2.01788111 +W-ECP GEN 60 3 +1 ----- f-ul potential ----- + 14.15257947 2 2.25888846 +3 ----- s-f potential ----- + 1192.39588226 2 14.32285640 + 32.52293315 2 7.16142810 + -14.15257947 2 2.25888846 +3 ----- p-f potential ----- + 359.03196711 2 10.02164110 + 24.03038019 2 5.01082040 + -14.15257947 2 2.25888846 +3 ----- d-f potential ----- + 108.30134897 2 6.59799743 + 10.98252827 2 3.29899871 + -14.15257947 2 2.25888846 +RE-ECP GEN 60 3 +1 ----- f-ul potential ----- + 16.44985227 2 2.50865059 +3 ----- s-f potential ----- + 1038.95157226 2 14.09930510 + 29.56173830 2 7.04965250 + -16.44985227 2 2.50865059 +3 ----- p-f potential ----- + 339.54350965 2 10.10771690 + 24.91369646 2 5.05385830 + -16.44985227 2 2.50865059 +3 ----- d-f potential ----- + 111.69965275 2 6.84861794 + 12.62432927 2 3.42430897 + -16.44985227 2 2.50865059 +OS-ECP GEN 60 3 +1 ----- f-ul potential ----- + 18.90945701 2 2.76707510 +3 ----- s-f potential ----- + 885.40571914 2 13.87575390 + 25.96704014 2 6.93787690 + -18.90945701 2 2.76707510 +3 ----- p-f potential ----- + 320.08390185 2 10.19379260 + 26.14876493 2 5.09689620 + -18.90945701 2 2.76707510 +3 ----- d-f potential ----- + 115.04484313 2 7.09923846 + 13.62257457 2 3.54961923 + -18.90945701 2 2.76707510 +IR-ECP GEN 60 3 +1 ----- f-ul potential ----- + 21.53103107 2 3.03407192 +3 ----- s-f potential ----- + 732.26919978 2 13.65220260 + 26.48472087 2 6.82610130 + -21.53103107 2 3.03407192 +3 ----- p-f potential ----- + 299.48947357 2 10.27986840 + 26.46623354 2 5.13993410 + -21.53103107 2 3.03407192 +3 ----- d-f potential ----- + 124.45759451 2 7.34985897 + 14.03599518 2 3.67492949 + -21.53103107 2 3.03407192 +PT-ECP GEN 60 3 +1 ----- f-ul potential ----- + 24.31437573 2 3.30956857 +3 ----- s-f potential ----- + 579.22386092 2 13.42865130 + 29.66949062 2 6.71432560 + -24.31437573 2 3.30956857 +3 ----- p-f potential ----- + 280.86077422 2 10.36594420 + 26.74538204 2 5.18297210 + -24.31437573 2 3.30956857 +3 ----- d-f potential ----- + 120.39644429 2 7.60047949 + 15.81092058 2 3.80023974 + -24.31437573 2 3.30956857 +AU-ECP GEN 60 3 +2 ----- f-ul potential ----- + 30.49008890 2 4.78982000 + 5.17107381 2 2.39491000 +4 ----- s-f potential ----- + 426.84667920 2 13.20510000 + 37.00708285 2 6.60255000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- p-f potential ----- + 261.19958038 2 10.45202000 + 26.96249604 2 5.22601000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- d-f potential ----- + 124.79066561 2 7.85110000 + 16.30072573 2 3.92555000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +HG-ECP GEN 60 3 +1 ----- f-ul potential ----- + 30.36499643 2 3.88579112 +3 ----- s-f potential ----- + 275.73721174 2 12.98154870 + 49.08921249 2 6.49077440 + -30.36499643 2 3.88579112 +3 ----- p-f potential ----- + 241.54007398 2 10.53809580 + 27.39659081 2 5.26904790 + -30.36499643 2 3.88579112 +3 ----- d-f potential ----- + 127.86700761 2 8.10172051 + 16.60831151 2 4.05086026 + -30.36499643 2 3.88579112 +TL-ECP GEN 60 3 +4 ----- f-ul potential ----- + 15.82548800 2 5.62639900 + 21.10402100 2 5.54895200 + 2.91512700 2 2.87494600 + 3.89690300 2 2.82145100 +6 ----- s-f potential ----- + 281.28466300 2 12.16780500 + 62.43425100 2 8.29490900 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- p-f potential ----- + 4.63340800 2 7.15149200 + 9.34175600 2 5.17286500 + 72.29925300 2 9.89107200 + 144.55803700 2 9.00339100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- d-f potential ----- + 35.94303900 2 7.13021800 + 53.90959300 2 6.92690600 + 10.38193900 2 5.41757000 + 15.58382200 2 5.13868100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +PB-ECP GEN 60 3 +2 ----- f-ul potential ----- + 12.20989200 2 3.88751200 + 16.19029100 2 3.81196300 +4 ----- s-f potential ----- + 281.28549900 2 12.29630300 + 62.52021700 2 8.63263400 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- p-f potential ----- + 72.27689700 2 10.24179000 + 144.59108300 2 8.92417600 + 4.75869300 2 6.58134200 + 9.94062100 2 6.25540300 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- d-f potential ----- + 35.84850700 2 7.75433600 + 53.72434200 2 7.72028100 + 10.11525600 2 4.97026400 + 14.83373100 2 4.56378900 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +BI-ECP GEN 60 3 +2 ----- f-ul potential ----- + 13.71338300 2 4.21454600 + 18.19430800 2 4.13340000 +4 ----- s-f potential ----- + 283.26422700 2 13.04309000 + 62.47195900 2 8.22168200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- p-f potential ----- + 72.00149900 2 10.46777700 + 144.00227700 2 9.11890100 + 5.00794500 2 6.75479100 + 9.99155000 2 6.25259200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- d-f potential ----- + 36.39625900 2 8.08147400 + 54.59766400 2 7.89059500 + 9.98429400 2 4.95555600 + 14.98148500 2 4.70455900 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +PO-ECP GEN 60 3 +4 ----- f-ul potential ----- + 17.42829500 2 5.01327000 + 23.38035300 2 4.98464000 + 0.16339200 2 1.32676000 + 0.32456600 2 1.52875800 +6 ----- s-f potential ----- + 283.24470600 2 13.27722700 + 62.39646100 2 8.39951800 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- p-f potential ----- + 71.99171600 2 10.66568200 + 143.97187100 2 9.28375300 + 4.94961500 2 6.87274900 + 9.74049900 2 6.32615000 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- d-f potential ----- + 36.37838300 2 8.21486600 + 54.56271500 2 8.00869600 + 9.88949900 2 5.05522700 + 14.69387700 2 4.78255300 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +AT-ECP GEN 60 3 +4 ----- f-ul potential ----- + 19.87019800 2 5.81216300 + 26.41645200 2 5.75371500 + 0.99497000 2 2.51347200 + 1.49070100 2 2.53626100 +7 ----- s-f potential ----- + 49.95715800 2 30.20083200 + 283.21037100 2 13.61230600 + 62.28105200 2 8.52934000 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- p-f potential ----- + 71.98237100 2 10.85406500 + 143.90353200 2 9.46822900 + 4.87175900 2 7.03111400 + 8.98305900 2 6.14385800 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- d-f potential ----- + 36.36323700 2 8.31351500 + 54.54897000 2 7.99896500 + 9.77628500 2 5.17996600 + 14.26475500 2 4.94222600 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +RN-ECP GEN 60 3 +4 ----- f-ul potential ----- + 21.79729000 2 6.34857100 + 28.94680500 2 6.29594900 + 1.44736500 2 2.88211800 + 2.17796400 2 2.90804800 +7 ----- s-f potential ----- + 49.96555100 2 30.15124200 + 283.07000000 2 14.52124100 + 62.00287000 2 8.05203800 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- p-f potential ----- + 71.96911900 2 11.00994200 + 143.86055900 2 9.61762500 + 4.71476100 2 7.33600800 + 9.01306500 2 6.40625300 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- d-f potential ----- + 36.36836500 2 8.36922000 + 54.55176100 2 8.11697500 + 9.63448700 2 5.35365600 + 14.38790200 2 5.09721200 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +$END diff --git a/data/basis/def2-qzvppd b/data/basis/def2-qzvppd index 394a9a29..1b967d3a 100644 --- a/data/basis/def2-qzvppd +++ b/data/basis/def2-qzvppd @@ -1,4720 +1,5481 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: def2-QZVPPD +! Description: def2-QZVPPD +! Role: orbital +! Version: 1 (Data from Turbomole 7.3) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN S 4 - 1 190.69169000 0.70815167000E-03 - 2 28.605532000 0.54678827000E-02 - 3 6.5095943000 0.27966605000E-01 - 4 1.8412455000 0.10764538000 +1 190.6916900 0.70815167E-03 +2 28.6055320 0.54678827E-02 +3 6.5095943 0.27966605E-01 +4 1.8412455 0.10764538 S 1 - 1 0.59853725000 1.0000000 +1 0.59853725 1.0000000 S 1 - 1 0.21397624000 1.0000000 +1 0.21397624 1.0000000 S 1 - 1 0.80316286000E-01 1.0000000 +1 0.80316286E-01 1.0000000 P 1 - 1 2.2920000000 1.0000000 +1 2.29200000 1.0000000 P 1 - 1 0.83800000000 1.0000000 +1 0.83800000 1.0000000 P 1 - 1 0.29200000000 1.0000000 +1 0.29200000 1.0000000 P 1 - 1 0.84063199228E-01 1.0000000 +1 0.84063199228E-01 1.0000000 D 1 - 1 2.0620000000 1.0000000 +1 2.06200000 1.0000000 D 1 - 1 0.66200000000 1.0000000 +1 0.66200000 1.0000000 F 1 - 1 1.3970000000 1.0000000 +1 1.39700000 1.0000000 HELIUM S 5 - 1 1144.6470809 0.35861578618E-03 - 2 171.64596667 0.27725434466E-02 - 3 39.066056254 0.14241892216E-01 - 4 11.051401989 0.55457352277E-01 - 5 3.5725574473 0.16170511810 +1 1144.6470809 0.35861578618E-03 +2 171.64596667 0.27725434466E-02 +3 39.066056254 0.14241892216E-01 +4 11.051401989 0.55457352277E-01 +5 3.5725574473 0.16170511810 S 1 - 1 1.2429415962 1.0000000 +1 1.2429415962 .33177883833 S 1 - 1 0.44807668730 1.0000000 +1 0.44807668730 .42014033068 S 1 - 1 0.16411579128 1.0000000 +1 0.16411579128 .18652273014 P 1 - 1 5.9940000000 1.0000000 +1 5.99400000 1.0000000 P 1 - 1 1.7450000000 1.0000000 +1 1.74500000 1.0000000 P 1 - 1 0.56000000000 1.0000000 +1 0.56000000 1.0000000 P 1 - 1 0.16298923122 1.0000000 +1 0.16298923122 1.0000000 D 1 - 1 4.2990000000 1.0000000 +1 4.29900000 1.0000000 D 1 - 1 1.2230000000 1.0000000 +1 1.22300000 1.0000000 F 1 - 1 2.6800000000 1.0000000 +1 2.68000000 1.0000000 LITHIUM S 9 - 1 14853.9770850 0.42711388815E-04 - 2 2225.2236477 0.33235310800E-03 - 3 504.88739008 0.17518436649E-02 - 4 142.45847548 0.73477995850E-02 - 5 46.315599580 0.25899837683E-01 - 6 16.655335474 0.76670682431E-01 - 7 6.4331186199 0.18276075765 - 8 2.6027043858 0.32655434038 - 9 1.0897245405 0.37000429828 +1 14853.9770850 0.42711388815E-04 +2 2225.2236477 0.33235310800E-03 +3 504.88739008 0.17518436649E-02 +4 142.45847548 0.73477995850E-02 +5 46.315599580 0.25899837683E-01 +6 16.655335474 0.76670682431E-01 +7 6.4331186199 0.18276075765 +8 2.6027043858 0.32655434038 +9 1.0897245405 0.37000429828 S 2 - 1 4.4236595971 0.11120987921 - 2 1.2356394990 0.79987335862 +1 4.4236595971 0.11120987921 +2 1.2356394990 0.79987335862 S 1 - 1 0.46067470602 1.0000000 +1 0.46067470602 1.0000000 S 1 - 1 0.96617166955E-01 1.0000000 +1 0.96617166955E-01 1.0000000 S 1 - 1 0.45915452296E-01 1.0000000 +1 0.45915452296E-01 1.0000000 S 1 - 1 0.21140048730E-01 1.0000000 +1 0.21140048730E-01 1.0000000 P 3 - 1 3.2605109206 0.86504749023E-02 - 2 0.65003043115 0.47614123736E-01 - 3 0.16941671073 0.21001138000 +1 3.2605109206 0.86504749023E-02 +2 0.65003043115 0.47614123736E-01 +3 0.16941671073 0.21001138000 P 1 - 1 0.55732343767E-01 1.0000000 +1 3.3270000 1.0000000 P 1 - 1 0.20489959241E-01 1.0000000 +1 0.55732343767E-01 1.0000000 P 1 - 1 3.3270000000 1.0000000 +1 0.20489959241E-01 1.0000000 D 1 - 1 0.23000000000 1.0000000 +1 0.2300000 1.0000000 D 1 - 1 0.75700000000E-01 1.0000000 +1 0.0757000 1.0000000 F 1 - 1 0.13500000000 1.0000000 +1 0.1350000 1.0000000 BERYLLIUM S 8 - 1 29646.7044070 0.37943320869E-04 - 2 4428.7614354 0.29605352634E-03 - 3 1005.4701332 0.15572477356E-02 - 4 284.15339578 0.65323195769E-02 - 5 92.504356461 0.23116861005E-01 - 6 33.311016058 0.69458515249E-01 - 7 12.911553314 0.17014371331 - 8 5.2665497361 0.31682711374 +1 29646.7044070 0.37943320869E-04 +2 4428.7614354 0.29605352634E-03 +3 1005.4701332 0.15572477356E-02 +4 284.15339578 0.65323195769E-02 +5 92.504356461 0.23116861005E-01 +6 33.311016058 0.69458515249E-01 +7 12.911553314 0.17014371331 +8 5.2665497361 0.31682711374 S 2 - 1 22.995386380 0.81791122747E-01 - 2 6.6236354176 0.80000038023 +1 22.995386380 0.81791122747E-01 +2 6.6236354176 0.80000038023 S 1 - 1 2.2289595003 1.0000000 +1 2.2289595003 1.0000000 S 1 - 1 0.95302433451 1.0000000 +1 0.95302433451 1.0000000 S 1 - 1 0.24651602436 1.0000000 +1 0.24651602436 1.0000000 S 1 - 1 0.10153895315 1.0000000 +1 0.10153895315 1.0000000 S 1 - 1 0.41551374604E-01 1.0000000 +1 0.41551374604E-01 1.0000000 P 4 - 1 14.099789445 0.38508871145E-02 - 2 3.1803188482 0.24152380771E-01 - 3 0.90489220496 0.97926925156E-01 - 4 0.30411585508 0.29470380030 +1 14.099789445 0.38508871145E-02 +2 3.1803188482 0.24152380771E-01 +3 0.90489220496 0.97926925156E-01 +4 0.30411585508 0.29470380030 P 1 - 1 0.11302606657 1.0000000 +1 6.4000000 1.0000000 P 1 - 1 0.42831733691E-01 1.0000000 +1 0.11302606657 1.0000000 P 1 - 1 6.4000000000 1.0000000 +1 0.42831733691E-01 1.0000000 D 1 - 1 0.36000000000 1.0000000 +1 0.3600000 1.0000000 D 1 - 1 0.90000000000E-01 1.0000000 +1 0.0900000 1.0000000 F 1 - 1 0.29000000000 1.0000000 +1 0.2900000 1.0000000 BORON S 8 - 1 46447.6670560 0.38388681014E-04 - 2 6957.6889042 0.29836770197E-03 - 3 1583.4428403 0.15645478806E-02 - 4 448.46601009 0.65476770742E-02 - 5 146.28639262 0.23139008388E-01 - 6 52.784386084 0.69615799357E-01 - 7 20.519396170 0.17119636876 - 8 8.4185659258 0.31913191837 +1 46447.6670560 0.38388681014E-04 +2 6957.6889042 0.29836770197E-03 +3 1583.4428403 0.15645478806E-02 +4 448.46601009 0.65476770742E-02 +5 146.28639262 0.23139008388E-01 +6 52.784386084 0.69615799357E-01 +7 20.519396170 0.17119636876 +8 8.4185659258 0.31913191837 S 2 - 1 36.510018312 0.78990617244E-01 - 2 10.541854005 0.78926384265 +1 36.510018312 0.78990617244E-01 +2 10.541854005 0.78926384265 S 1 - 1 3.6004091387 1.0000000 +1 3.6004091387 1.0000000 S 1 - 1 1.5617023749 1.0000000 +1 1.5617023749 1.0000000 S 1 - 1 0.44997370775 1.0000000 +1 0.44997370775 1.0000000 S 1 - 1 0.18075230237 1.0000000 +1 0.18075230237 1.0000000 S 1 - 1 0.71596696319E-01 1.0000000 +1 0.71596696319E-01 1.0000000 S 1 - 1 0.29941402533E-01 1.0000000 +1 0.29941402533E-01 1.0000000 P 5 - 1 72.240462760 0.86539170411E-03 - 2 16.807707208 0.68762067365E-02 - 3 5.2259410747 0.30976687148E-01 - 4 1.8508350671 0.10432357913 - 5 0.72206782663 0.26164137577 +1 72.240462760 0.86539170411E-03 +2 16.807707208 0.68762067365E-02 +3 5.2259410747 0.30976687148E-01 +4 1.8508350671 0.10432357913 +5 0.72206782663 0.26164137577 P 1 - 1 0.29491018056 1.0000000 +1 0.29491018056 1.0000000 P 1 - 1 0.12201141839 1.0000000 +1 0.12201141839 1.0000000 P 1 - 1 0.49865393625E-01 1.0000000 +1 0.49865393625E-01 1.0000000 D 1 - 1 1.1100000000 1.0000000 +1 1.11000000 1.0000000 D 1 - 1 0.40200000000 1.0000000 +1 0.40200000 1.0000000 D 1 - 1 0.14500000000 1.0000000 +1 0.14500000 1.0000000 D 1 - 1 0.50896593879E-01 1.0000000 +1 0.50896593879E-01 1.0000000 F 1 - 1 0.88200000000 1.0000000 +1 0.88200000 1.0000000 F 1 - 1 0.31100000000 1.0000000 +1 0.31100000 1.0000000 G 1 - 1 0.67300000000 1.0000000 +1 0.67300000 1.0000000 CARBON S 8 - 1 67025.0710290 0.38736308501E-04 - 2 10039.9865380 0.30107917575E-03 - 3 2284.9316911 0.15787918095E-02 - 4 647.14122130 0.66087087195E-02 - 5 211.09472335 0.23367123250E-01 - 6 76.177643862 0.70420716898E-01 - 7 29.633839163 0.17360344953 - 8 12.187785081 0.32292305648 +1 67025.0710290 0.38736308501E-04 +2 10039.9865380 0.30107917575E-03 +3 2284.9316911 0.15787918095E-02 +4 647.14122130 0.66087087195E-02 +5 211.09472335 0.23367123250E-01 +6 76.177643862 0.70420716898E-01 +7 29.633839163 0.17360344953 +8 12.187785081 0.32292305648 S 2 - 1 53.026006299 0.74897404492E-01 - 2 15.258502776 0.76136220983 +1 53.026006299 0.74897404492E-01 +2 15.258502776 0.76136220983 S 1 - 1 5.2403957464 1.0000000 +1 5.2403957464 1.0000000 S 1 - 1 2.2905022379 1.0000000 +1 2.2905022379 1.0000000 S 1 - 1 0.69673283006 1.0000000 +1 0.69673283006 1.0000000 S 1 - 1 0.27599337363 1.0000000 +1 0.27599337363 1.0000000 S 1 - 1 0.10739884389 1.0000000 +1 0.10739884389 1.0000000 S 1 - 1 0.44981404899E-01 1.0000000 +1 0.44981404899E-01 1.0000000 P 5 - 1 105.12555082 0.84647553844E-03 - 2 24.884461066 0.66274038534E-02 - 3 7.8637230826 0.30120390419E-01 - 4 2.8407001835 0.99951435476E-01 - 5 1.1227137335 0.23826299282 +1 105.12555082 0.84647553844E-03 +2 24.884461066 0.66274038534E-02 +3 7.8637230826 0.30120390419E-01 +4 2.8407001835 0.99951435476E-01 +5 1.1227137335 0.23826299282 P 1 - 1 0.46050725555 1.0000000 +1 0.46050725555 1.0000000 P 1 - 1 0.18937530913 1.0000000 +1 0.18937530913 1.0000000 P 1 - 1 0.75983791611E-01 1.0000000 +1 0.75983791611E-01 1.0000000 D 1 - 1 1.8480000000 1.0000000 +1 1.84800000 1.0000000 D 1 - 1 0.64900000000 1.0000000 +1 0.64900000 1.0000000 D 1 - 1 0.22800000000 1.0000000 +1 0.22800000 1.0000000 D 1 - 1 0.76889830417E-01 1.0000000 +1 0.76889830417E-01 1.0000000 F 1 - 1 1.4190000000 1.0000000 +1 1.41900000 1.0000000 F 1 - 1 0.48500000000 1.0000000 +1 0.48500000 1.0000000 G 1 - 1 1.0110000000 1.0000000 +1 1.01100000 1.0000000 NITROGEN S 8 - 1 90726.8892100 0.39257887368E-04 - 2 13590.5288010 0.30513316455E-03 - 3 3092.9883781 0.16000560446E-02 - 4 875.99876362 0.66982937306E-02 - 5 285.74469982 0.23690078765E-01 - 6 103.11913417 0.71455405268E-01 - 7 40.128556777 0.17632774876 - 8 16.528095704 0.32677592815 +1 90726.8892100 0.39257887368E-04 +2 13590.5288010 0.30513316455E-03 +3 3092.9883781 0.16000560446E-02 +4 875.99876362 0.66982937306E-02 +5 285.74469982 0.23690078765E-01 +6 103.11913417 0.71455405268E-01 +7 40.128556777 0.17632774876 +8 16.528095704 0.32677592815 S 2 - 1 69.390960983 0.80052094386E-01 - 2 20.428200596 0.78268063538 +1 69.390960983 0.80052094386E-01 +2 20.428200596 0.78268063538 S 1 - 1 7.1292587972 1.0000000 +1 7.1292587972 1.0000000 S 1 - 1 3.1324304893 1.0000000 +1 3.1324304893 1.0000000 S 1 - 1 0.98755778723 1.0000000 +1 0.98755778723 1.0000000 S 1 - 1 0.38765721307 1.0000000 +1 0.38765721307 1.0000000 S 1 - 1 0.14909883075 1.0000000 +1 0.14909883075 1.0000000 S 1 - 1 0.62151630318E-01 1.0000000 +1 0.62151630318E-01 1.0000000 P 5 - 1 150.05742670 -0.86216165986E-03 - 2 35.491599483 -0.68571273236E-02 - 3 11.247864223 -0.31795688855E-01 - 4 4.0900305195 -0.10537396822 - 5 1.6220573146 -0.24519708041 +1 150.05742670 -0.86216165986E-03 +2 35.491599483 -0.68571273236E-02 +3 11.247864223 -0.31795688855E-01 +4 4.0900305195 -0.10537396822 +5 1.6220573146 -0.24519708041 P 1 - 1 0.66442261530 1.0000000 +1 0.66442261530 1.0000000 P 1 - 1 0.27099770070 1.0000000 +1 0.27099770070 1.0000000 P 1 - 1 0.10688749984 1.0000000 +1 0.10688749984 1.0000000 D 1 - 1 2.8370000000 1.0000000 +1 2.83700000 1.0000000 D 1 - 1 0.96800000000 1.0000000 +1 0.96800000 1.0000000 D 1 - 1 0.33500000000 1.0000000 +1 0.33500000 1.0000000 D 1 - 1 0.10825280010 1.0000000 +1 0.10825280010 1.0000000 F 1 - 1 2.0270000000 1.0000000 +1 2.02700000 1.0000000 F 1 - 1 0.68500000000 1.0000000 +1 0.68500000 1.0000000 G 1 - 1 1.4270000000 1.0000000 +1 1.42700000 1.0000000 OXYGEN S 8 - 1 116506.4690800 0.40383857939E-04 - 2 17504.3497240 0.31255139004E-03 - 3 3993.4513230 0.16341473495E-02 - 4 1133.0063186 0.68283224757E-02 - 5 369.99569594 0.24124410221E-01 - 6 133.62074349 0.72730206154E-01 - 7 52.035643649 0.17934429892 - 8 21.461939313 0.33059588895 +1 116506.4690800 0.40383857939E-04 +2 17504.3497240 0.31255139004E-03 +3 3993.4513230 0.16341473495E-02 +4 1133.0063186 0.68283224757E-02 +5 369.99569594 0.24124410221E-01 +6 133.62074349 0.72730206154E-01 +7 52.035643649 0.17934429892 +8 21.461939313 0.33059588895 S 2 - 1 89.835051252 0.96468652996E-01 - 2 26.428010844 0.94117481120 +1 89.835051252 0.96468652996E-01 +2 26.428010844 0.94117481120 S 1 - 1 9.2822824649 1.0000000 +1 9.2822824649 1.0000000 S 1 - 1 4.0947728533 1.0000000 +1 4.0947728533 1.0000000 S 1 - 1 1.3255349078 1.0000000 +1 1.3255349078 1.0000000 S 1 - 1 0.51877230787 1.0000000 +1 0.51877230787 1.0000000 S 1 - 1 0.19772676454 1.0000000 +1 0.19772676454 1.0000000 S 1 - 1 0.69638535104E-01 1.0000000 +1 0.69638535104E-01 1.0000000 P 5 - 1 191.15255810 0.25115697705E-02 - 2 45.233356739 0.20039240864E-01 - 3 14.353465922 0.93609064762E-01 - 4 5.2422371832 0.30618127124 - 5 2.0792418599 0.67810501439 +1 191.15255810 0.25115697705E-02 +2 45.233356739 0.20039240864E-01 +3 14.353465922 0.93609064762E-01 +4 5.2422371832 0.30618127124 +5 2.0792418599 0.67810501439 P 1 - 1 0.84282371424 1.0000000 +1 0.84282371424 1.0000000 P 1 - 1 0.33617694891 1.0000000 +1 0.33617694891 1.0000000 P 1 - 1 0.12863997974 1.0000000 +1 0.12863997974 1.0000000 P 1 - 1 0.43598162776E-01 1.0000000 +1 0.43598162776E-01 1.0000000 D 1 - 1 3.7750000000 1.0000000 +1 3.77500000 1.0000000 D 1 - 1 1.3000000000 1.0000000 +1 1.30000000 1.0000000 D 1 - 1 0.44400000000 1.0000000 +1 0.44400000 1.0000000 D 1 - 1 0.12546378695 1.0000000 +1 0.12546378695 1.0000000 F 1 - 1 2.6660000000 1.0000000 +1 2.66600000 1.0000000 F 1 - 1 0.85900000000 1.0000000 +1 0.85900000 1.0000000 G 1 - 1 1.8460000000 1.0000000 +1 1.84600000 1.0000000 FLUORINE S 8 - 1 132535.9734500 0.47387482743E-04 - 2 19758.1125880 0.37070120897E-03 - 3 4485.1996947 0.19450784713E-02 - 4 1273.8151020 0.80573291994E-02 - 5 418.93831236 0.27992880781E-01 - 6 152.55721985 0.82735120175E-01 - 7 59.821524823 0.19854169012 - 8 24.819076932 0.34860632233 +1 132535.9734500 0.47387482743E-04 +2 19758.1125880 0.37070120897E-03 +3 4485.1996947 0.19450784713E-02 +4 1273.8151020 0.80573291994E-02 +5 418.93831236 0.27992880781E-01 +6 152.55721985 0.82735120175E-01 +7 59.821524823 0.19854169012 +8 24.819076932 0.34860632233 S 2 - 1 100.74446673 0.10505068816 - 2 30.103728290 0.94068472434 +1 100.74446673 0.10505068816 +2 30.103728290 0.94068472434 S 1 - 1 10.814283272 1.0000000 +1 10.814283272 1.0000000 S 1 - 1 4.8172886770 1.0000000 +1 4.8172886770 1.0000000 S 1 - 1 1.6559334213 1.0000000 +1 1.6559334213 1.0000000 S 1 - 1 0.64893519582 1.0000000 +1 0.64893519582 1.0000000 S 1 - 1 0.24778104545 1.0000000 +1 0.24778104545 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1.0000000 +1 2.37600000 1.0000000 NEON S 8 - 1 160676.2795500 0.47387482743E-04 - 2 23953.1950390 0.37070120897E-03 - 3 5437.5063711 0.19450784713E-02 - 4 1544.2741024 0.80573291994E-02 - 5 507.88814269 0.27992880781E-01 - 6 184.94847750 0.82735120175E-01 - 7 72.522952039 0.19854169012 - 8 30.088713575 0.34860632233 +1 160676.2795500 0.47387482743E-04 +2 23953.1950390 0.37070120897E-03 +3 5437.5063711 0.19450784713E-02 +4 1544.2741024 0.80573291994E-02 +5 507.88814269 0.27992880781E-01 +6 184.94847750 0.82735120175E-01 +7 72.522952039 0.19854169012 +8 30.088713575 0.34860632233 S 2 - 1 120.68434940 0.10400597014 - 2 36.074294857 0.91999988986 +1 120.68434940 0.10400597014 +2 36.074294857 0.91999988986 S 1 - 1 13.052091210 1.0000000 +1 13.052091210 1.0000000 S 1 - 1 5.7974783353 1.0000000 +1 5.7974783353 1.0000000 S 1 - 1 2.0478626895 1.0000000 +1 2.0478626895 1.0000000 S 1 - 1 0.80214571994 1.0000000 +1 0.80214571994 1.0000000 S 1 - 1 0.30548672205 1.0000000 +1 0.30548672205 1.0000000 S 1 - 1 0.10621243030 1.0000000 +1 0.10621243030 1.0000000 P 6 - 1 498.43397466 0.43118261050E-03 - 2 118.14109217 0.36206397703E-02 - 3 38.032529735 0.18245344081E-01 - 4 14.183731950 0.65133035572E-01 - 5 5.7864190721 0.16708915089 - 6 2.4599622160 0.29268019613 +1 498.43397466 0.43118261050E-03 +2 118.14109217 0.36206397703E-02 +3 38.032529735 0.18245344081E-01 +4 14.183731950 0.65133035572E-01 +5 5.7864190721 0.16708915089 +6 2.4599622160 0.29268019613 P 1 - 1 1.0421999498 1.0000000 +1 1.0421999498 1.0000000 P 1 - 1 0.42987748916 1.0000000 +1 0.42987748916 1.0000000 P 1 - 1 0.16889708453 1.0000000 +1 0.16889708453 1.0000000 P 1 - 1 0.47169461232E-01 1.0000000 +1 0.47169461232E-01 1.0000000 D 1 - 1 6.4710000000 1.0000000 +1 6.47100000 1.0000000 D 1 - 1 2.2130000000 1.0000000 +1 2.21300000 1.0000000 D 1 - 1 0.74700000000 1.0000000 +1 0.74700000 1.0000000 D 1 - 1 0.19790459442 1.0000000 +1 0.19790459442 1.0000000 F 1 - 1 4.6570000000 1.0000000 +1 4.65700000 1.0000000 F 1 - 1 1.5240000000 1.0000000 +1 1.52400000 1.0000000 G 1 - 1 2.9830000000 1.0000000 +1 2.98300000 1.0000000 SODIUM S 10 - 1 379852.2008100 0.20671384468E-04 - 2 56886.0063780 0.16070466617E-03 - 3 12942.7018380 0.84462905848E-03 - 4 3664.3017904 0.35519026029E-02 - 5 1194.7417499 0.12754034468E-01 - 6 430.98192917 0.39895462742E-01 - 7 167.83169424 0.10720154498 - 8 69.306669040 0.23339516913 - 9 29.951170886 0.36333077287 - 10 13.380791097 0.30544770974 +1 379852.2008100 0.20671384468E-04 +2 56886.0063780 0.16070466617E-03 +3 12942.7018380 0.84462905848E-03 +4 3664.3017904 0.35519026029E-02 +5 1194.7417499 0.12754034468E-01 +6 430.98192917 0.39895462742E-01 +7 167.83169424 0.10720154498 +8 69.306669040 0.23339516913 +9 29.951170886 0.36333077287 +10 13.380791097 0.30544770974 S 3 - 1 121.74011283 0.36142427284E-01 - 2 37.044143387 0.28820961687 - 3 13.995422624 0.79337384869 +1 121.74011283 0.36142427284E-01 +2 37.044143387 0.28820961687 +3 13.995422624 0.79337384869 S 1 - 1 5.9827797428 1.0000000 +1 5.9827797428 1.0000000 S 1 - 1 2.4830455118 1.0000000 +1 2.4830455118 1.0000000 S 1 - 1 1.0452506187 1.0000000 +1 1.0452506187 1.0000000 S 1 - 1 0.43875640383 1.0000000 +1 0.43875640383 1.0000000 S 1 - 1 0.65595633185E-01 1.0000000 +1 0.65595633185E-01 1.0000000 S 1 - 1 0.30561925072E-01 1.0000000 +1 0.30561925072E-01 1.0000000 S 1 - 1 0.15509064018E-01 1.0000000 +1 0.15509064018E-01 1.0000000 P 8 - 1 690.77627017 0.37478518415E-03 - 2 163.82806121 0.31775441030E-02 - 3 52.876460769 0.16333581338E-01 - 4 19.812270493 0.59754902585E-01 - 5 8.1320378784 0.15879328812 - 6 3.4969068377 0.29049363260 - 7 1.5117244146 0.36368131139 - 8 0.64479294912 0.28195867334 +1 690.77627017 0.37478518415E-03 +2 163.82806121 0.31775441030E-02 +3 52.876460769 0.16333581338E-01 +4 19.812270493 0.59754902585E-01 +5 8.1320378784 0.15879328812 +6 3.4969068377 0.29049363260 +7 1.5117244146 0.36368131139 +8 0.64479294912 0.28195867334 P 1 - 1 0.26145823312 1.0000000 +1 0.26145823312 1.0000000 P 1 - 1 0.11704726116 1.0000000 +1 0.11704726116 1.0000000 P 1 - 1 0.40494747666E-01 1.0000000 +1 0.40494747666E-01 1.0000000 P 1 - 1 0.15666707355E-01 1.0000000 +1 0.15666707355E-01 1.0000000 D 1 - 1 5.3000000000 1.0000000 +1 5.3000000 1.0000000 D 1 - 1 1.5900000000 1.0000000 +1 1.5900000 1.0000000 D 1 - 1 0.23000000000 1.0000000 +1 0.2300000 1.0000000 D 1 - 1 0.75700000000E-01 1.0000000 +1 0.0757000 1.0000000 F 1 - 1 4.2700000000 1.0000000 +1 4.2700000 1.0000000 F 1 - 1 0.13500000000 1.0000000 +1 0.1350000 1.0000000 MAGNESIUM S 10 - 1 605967.7875300 0.14430176617E-04 - 2 90569.0946920 0.11249871807E-03 - 3 20574.2528440 0.59264972450E-03 - 4 5818.6284865 0.24988770424E-02 - 5 1895.6296075 0.90230775141E-02 - 6 683.45941021 0.28579919806E-01 - 7 266.18219762 0.79064453923E-01 - 8 110.11220010 0.18269337814 - 9 47.777041234 0.32157193967 - 10 21.542166149 0.35028259389 +1 605967.7875300 0.14430176617E-04 +2 90569.0946920 0.11249871807E-03 +3 20574.2528440 0.59264972450E-03 +4 5818.6284865 0.24988770424E-02 +5 1895.6296075 0.90230775141E-02 +6 683.45941021 0.28579919806E-01 +7 266.18219762 0.79064453923E-01 +8 110.11220010 0.18269337814 +9 47.777041234 0.32157193967 +10 21.542166149 0.35028259389 S 3 - 1 174.12136378 0.22931111278E-01 - 2 53.484972498 0.19151777552 - 3 20.500213307 0.61155711055 +1 174.12136378 0.22931111278E-01 +2 53.484972498 0.19151777552 +3 20.500213307 0.61155711055 S 1 - 1 9.8056826922 1.0000000 +1 9.8056826922 1.0000000 S 1 - 1 3.5402989348 1.0000000 +1 3.5402989348 1.0000000 S 1 - 1 1.5450850046 1.0000000 +1 1.5450850046 1.0000000 S 1 - 1 0.66540195432 1.0000000 +1 0.66540195432 1.0000000 S 1 - 1 0.14355439071 1.0000000 +1 0.14355439071 1.0000000 S 1 - 1 0.66624673468E-01 1.0000000 +1 0.66624673468E-01 1.0000000 S 1 - 1 0.29772648266E-01 1.0000000 +1 0.29772648266E-01 1.0000000 P 8 - 1 893.20460829 0.34958267428E-03 - 2 211.78258286 0.29811890111E-02 - 3 68.443200537 0.15517845758E-01 - 4 25.727265349 0.57578659557E-01 - 5 10.606634281 0.15610307853 - 6 4.5934126484 0.29230912580 - 7 2.0100469807 0.37219024072 - 8 0.87384841536 0.27578088891 +1 893.20460829 0.34958267428E-03 +2 211.78258286 0.29811890111E-02 +3 68.443200537 0.15517845758E-01 +4 25.727265349 0.57578659557E-01 +5 10.606634281 0.15610307853 +6 4.5934126484 0.29230912580 +7 2.0100469807 0.37219024072 +8 0.87384841536 0.27578088891 P 1 - 1 0.35615076666 1.0000000 +1 0.35615076666 1.0000000 P 1 - 1 0.18995954356 1.0000000 +1 0.18995954356 1.0000000 P 1 - 1 0.74580135669E-01 1.0000000 +1 0.74580135669E-01 1.0000000 P 1 - 1 0.29221641309E-01 1.0000000 +1 0.29221641309E-01 1.0000000 D 1 - 1 6.9300000000 1.0000000 +1 6.9300000 1.0000000 D 1 - 1 2.1000000000 1.0000000 +1 2.1000000 1.0000000 D 1 - 1 0.65000000000 1.0000000 +1 0.6500000 1.0000000 D 1 - 1 0.20000000000 1.0000000 +1 0.2000000 1.0000000 D 1 - 1 0.52000000000E-01 1.0000000 +1 0.0520000 1.0000000 F 1 - 1 5.6000000000 1.0000000 +1 5.6000000 1.0000000 F 1 - 1 0.16000000000 1.0000000 +1 0.1600000 1.0000000 ALUMINUM S 10 - 1 754550.7826500 0.13421335886E-04 - 2 112999.3892200 0.10433210786E-03 - 3 25715.8317590 0.54841772080E-03 - 4 7283.6030283 0.23089081391E-02 - 5 2376.0008796 0.83309974593E-02 - 6 857.65468087 0.26417963653E-01 - 7 334.38922598 0.73443646426E-01 - 8 138.48504731 0.17184039139 - 9 60.150368808 0.31041980030 - 10 27.127610860 0.35669190596 +1 754550.7826500 0.13421335886E-04 +2 112999.3892200 0.10433210786E-03 +3 25715.8317590 0.54841772080E-03 +4 7283.6030283 0.23089081391E-02 +5 2376.0008796 0.83309974593E-02 +6 857.65468087 0.26417963653E-01 +7 334.38922598 0.73443646426E-01 +8 138.48504731 0.17184039139 +9 60.150368808 0.31041980030 +10 27.127610860 0.35669190596 S 3 - 1 225.36500065 0.21522039783E-01 - 2 69.341968124 0.18531780493 - 3 26.619335712 0.63533181245 +1 225.36500065 0.21522039783E-01 +2 69.341968124 0.18531780493 +3 26.619335712 0.63533181245 S 1 - 1 12.349420671 1.0000000 +1 12.349420671 1.0000000 S 1 - 1 4.5878785994 1.0000000 +1 4.5878785994 1.0000000 S 1 - 1 2.0571338103 1.0000000 +1 2.0571338103 1.0000000 S 1 - 1 0.90864549395 1.0000000 +1 0.90864549395 1.0000000 S 1 - 1 0.24226988038 1.0000000 +1 0.24226988038 1.0000000 S 1 - 1 0.11248136869 1.0000000 +1 0.11248136869 1.0000000 S 1 - 1 0.48156492817E-01 1.0000000 +1 0.48156492817E-01 1.0000000 S 1 - 1 0.21134849794E-01 1.0000000 +1 0.21134849794E-01 1.0000000 P 8 - 1 1489.6119522 0.20177122443E-03 - 2 353.01399267 0.17508109203E-02 - 3 114.40764069 0.94424704664E-02 - 4 43.312186111 0.36868004006E-01 - 5 18.027322216 0.10892874007 - 6 7.9675432403 0.23265901004 - 7 3.6090399541 0.34643587076 - 8 1.6456081630 0.33440809866 +1 1489.6119522 0.20177122443E-03 +2 353.01399267 0.17508109203E-02 +3 114.40764069 0.94424704664E-02 +4 43.312186111 0.36868004006E-01 +5 18.027322216 0.10892874007 +6 7.9675432403 0.23265901004 +7 3.6090399541 0.34643587076 +8 1.6456081630 0.33440809866 P 2 - 1 34.731187489 0.17823073020E-01 - 2 1.2553083630 -0.59991263926 +1 34.731187489 0.17823073020E-01 +2 1.2553083630 -0.59991263926 P 1 - 1 0.73635534282 1.0000000 +1 0.73635534282 1.0000000 P 1 - 1 0.24686465559 1.0000000 +1 0.24686465559 1.0000000 P 1 - 1 0.94821971828E-01 1.0000000 +1 0.94821971828E-01 1.0000000 P 1 - 1 0.36214165654E-01 1.0000000 +1 0.36214165654E-01 1.0000000 D 1 - 1 1.9700000000 1.0000000 +1 1.9700000000 1.0000000 D 1 - 1 0.43700000000 1.0000000 +1 0.4370000000 1.0000000 D 1 - 1 0.19500000000 1.0000000 +1 0.1950000000 1.0000000 D 1 - 1 0.80000000000E-01 1.0000000 +1 0.0800000000 1.0000000 D 1 - 1 0.30664004967E-01 1.0000000 +1 0.30664004967E-01 1.0000000 F 1 - 1 0.15400000000 1.0000000 +1 0.4010000000 1.0000000 F 1 - 1 0.40100000000 1.0000000 +1 0.1540000000 1.0000000 G 1 - 1 0.35700000000 1.0000000 +1 0.3570000000 1.0000000 SILICON S 10 - 1 918070.6956500 0.12658787192E-04 - 2 137485.2538600 0.98408387461E-04 - 3 31287.7727140 0.51731398244E-03 - 4 8861.6105697 0.21785441933E-02 - 5 2890.6943156 0.78656853716E-02 - 6 1043.4063979 0.24987553674E-01 - 7 406.80160276 0.69761818844E-01 - 8 168.48360207 0.16473362733 - 9 73.185628823 0.30285602647 - 10 32.998485420 0.36007260439 +1 918070.6956500 0.12658787192E-04 +2 137485.2538600 0.98408387461E-04 +3 31287.7727140 0.51731398244E-03 +4 8861.6105697 0.21785441933E-02 +5 2890.6943156 0.78656853716E-02 +6 1043.4063979 0.24987553674E-01 +7 406.80160276 0.69761818844E-01 +8 168.48360207 0.16473362733 +9 73.185628823 0.30285602647 +10 32.998485420 0.36007260439 S 3 - 1 278.78751325 0.20185463814E-01 - 2 85.910228722 0.17720406747 - 3 32.992604031 0.63587860906 +1 278.78751325 0.20185463814E-01 +2 85.910228722 0.17720406747 +3 32.992604031 0.63587860906 S 1 - 1 15.033693254 1.0000000 +1 15.033693254 1.0000000 S 1 - 1 5.7257514773 1.0000000 +1 5.7257514773 1.0000000 S 1 - 1 2.6146521029 1.0000000 +1 2.6146521029 1.0000000 S 1 - 1 1.1757833152 1.0000000 +1 1.1757833152 1.0000000 S 1 - 1 0.35432330868 1.0000000 +1 0.35432330868 1.0000000 S 1 - 1 0.16248335806 1.0000000 +1 0.16248335806 1.0000000 S 1 - 1 0.68332457181E-01 1.0000000 +1 0.68332457181E-01 1.0000000 S 1 - 1 0.30521078871E-01 1.0000000 +1 0.30521078871E-01 1.0000000 P 8 - 1 1775.8850516 0.20186971126E-03 - 2 420.83786849 0.17544314655E-02 - 3 136.42290243 0.95039532290E-02 - 4 51.700991737 0.37325741590E-01 - 5 21.559456002 0.11085396329 - 6 9.5559200095 0.23756407046 - 7 4.3529819473 0.35295783750 - 8 2.0096964381 0.32885931947 +1 1775.8850516 0.20186971126E-03 +2 420.83786849 0.17544314655E-02 +3 136.42290243 0.95039532290E-02 +4 51.700991737 0.37325741590E-01 +5 21.559456002 0.11085396329 +6 9.5559200095 0.23756407046 +7 4.3529819473 0.35295783750 +8 2.0096964381 0.32885931947 P 2 - 1 46.418153780 0.25858819154E-01 - 2 1.9076417796 -0.59874865899 +1 46.418153780 0.25858819154E-01 +2 1.9076417796 -0.59874865899 P 1 - 1 0.92337221587 1.0000000 +1 0.92337221587 1.0000000 P 1 - 1 0.34515720370 1.0000000 +1 0.34515720370 1.0000000 P 1 - 1 0.13656834761 1.0000000 +1 0.13656834761 1.0000000 P 1 - 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2.1339846838 1.0000000 S 1 - 1 1.0342457284 1.0000000 +1 1.0342457284 1.0000000 S 1 - 1 0.46199774995 1.0000000 +1 0.46199774995 1.0000000 S 1 - 1 0.10621264194 1.0000000 +1 0.10621264194 1.0000000 S 1 - 1 0.54340347374E-01 1.0000000 +1 0.54340347374E-01 1.0000000 S 1 - 1 0.25110217385E-01 1.0000000 +1 0.25110217385E-01 1.0000000 P 9 - 1 5169.6755427 0.18802523596E-03 - 2 1225.0961638 0.16473458826E-02 - 3 397.60051934 0.91104554321E-02 - 4 151.36154684 0.36987450926E-01 - 5 63.613321773 0.11376329624 - 6 28.514560307 0.25345208574 - 7 13.248003298 0.38019402704 - 8 6.3048807760 0.30989136346 - 9 2.9493525821 0.87418944007E-01 +1 5169.6755427 0.18802523596E-03 +2 1225.0961638 0.16473458826E-02 +3 397.60051934 0.91104554321E-02 +4 151.36154684 0.36987450926E-01 +5 63.613321773 0.11376329624 +6 28.514560307 0.25345208574 +7 13.248003298 0.38019402704 +8 6.3048807760 0.30989136346 +9 2.9493525821 0.87418944007E-01 P 5 - 1 40.738772213 -0.73233793267E-02 - 2 14.062358461 -0.34282591082E-01 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0.11079094851 1.0000000 D 1 - 1 0.45000000000E-01 1.0000000 +1 0.45E-01 1.0000000 F 1 - 1 2.0930000000 1.0000000 +1 2.0930000 1.0000000 F 1 - 1 0.56200000000 1.0000000 +1 0.5620000 1.0000000 F 1 - 1 0.19100000000 1.0000000 +1 0.1910000 1.0000000 G 1 - 1 1.0040000000 1.0000000 +1 1.0040000 1.0000000 G 1 - 1 0.26800000000 1.0000000 +1 0.2680000 1.0000000 VANADIUM S 11 - 1 3360380.0382000 0.87027840678E-05 - 2 502646.7317800 0.67786024965E-04 - 3 114247.2286700 0.35699229090E-03 - 4 32321.9726300 0.15075507352E-02 - 5 10532.9472710 0.54664377528E-02 - 6 3798.3004439 0.17547310839E-01 - 7 1479.6094715 0.50106594778E-01 - 8 612.57405507 0.12431296066 - 9 266.22103326 0.25117026883 - 10 120.21980126 0.35926015903 - 11 55.591180848 0.27505075685 +1 3360380.0382000 0.87027840678E-05 +2 502646.7317800 0.67786024965E-04 +3 114247.2286700 0.35699229090E-03 +4 32321.9726300 0.15075507352E-02 +5 10532.9472710 0.54664377528E-02 +6 3798.3004439 0.17547310839E-01 +7 1479.6094715 0.50106594778E-01 +8 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0.85620725674E-01 +9 943.29291023 0.18708766876 +10 429.20724331 0.31497583326 +11 202.40720840 0.33406191042 S 4 - 1 3260.4985521 0.73091509287E-02 - 2 1011.1069716 0.74040355445E-01 - 3 392.44359273 0.35414962222 - 4 173.21702132 0.80188286115 +1 3260.4985521 0.73091509287E-02 +2 1011.1069716 0.74040355445E-01 +3 392.44359273 0.35414962222 +4 173.21702132 0.80188286115 S 1 - 1 96.619988467 1.0000000 +1 96.619988467 1.0000000 S 1 - 1 38.158284867 1.0000000 +1 38.158284867 1.0000000 S 1 - 1 18.959517570 1.0000000 +1 18.959517570 1.0000000 S 1 - 1 9.2505996199 1.0000000 +1 9.2505996199 1.0000000 S 1 - 1 4.3486517621 1.0000000 +1 4.3486517621 1.0000000 S 1 - 1 2.0380324209 1.0000000 +1 2.0380324209 1.0000000 S 1 - 1 0.69110152540 1.0000000 +1 0.69110152540 1.0000000 S 1 - 1 0.33506065143 1.0000000 +1 0.33506065143 1.0000000 S 1 - 1 0.14074441124 1.0000000 +1 0.14074441124 1.0000000 S 1 - 1 0.56272458649E-01 1.0000000 +1 0.56272458649E-01 1.0000000 P 10 - 1 28609.3357670 0.60526369543E-04 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2.7062805542 1.0000000 P 1 - 1 1.3195633408 1.0000000 +1 1.3195633408 1.0000000 P 1 - 1 0.58004455967 1.0000000 +1 0.58004455967 1.0000000 P 1 - 1 0.24329976264 1.0000000 +1 0.24329976264 1.0000000 P 1 - 1 0.96823725087E-01 1.0000000 +1 0.96823725087E-01 1.0000000 P 1 - 1 0.26906848533E-01 1.0000000 +1 0.26906848533E-01 1.0000000 D 7 - 1 665.35057386 0.59588702935E-03 - 2 200.17995366 0.54594260457E-02 - 3 77.545085570 0.27980992479E-01 - 4 33.677854345 0.94119165910E-01 - 5 15.624928334 0.21825215619 - 6 7.4427867423 0.33739971242 - 7 3.5336073535 0.35141418853 +1 665.35057386 0.59588702935E-03 +2 200.17995366 0.54594260457E-02 +3 77.545085570 0.27980992479E-01 +4 33.677854345 0.94119165910E-01 +5 15.624928334 0.21825215619 +6 7.4427867423 0.33739971242 +7 3.5336073535 0.35141418853 D 1 - 1 1.6363725142 1.0000000 +1 1.6363725142 0.20756718931 D 1 - 1 0.67845684728 1.0000000 +1 0.67845684728 1.0000000 D 1 - 1 0.27000000000 1.0000000 +1 0.2700000 1.0000000 D 1 - 1 0.90067366867E-01 1.0000000 +1 0.90067366867E-01 1.0000000 F 1 - 1 14.180116992 1.0000000 +1 14.180116992 1.0000000 F 1 - 1 4.5393183680 1.0000000 +1 4.5393183680 1.0000000 F 1 - 1 0.41300000000 1.0000000 +1 0.95570000000 1.0000000 F 1 - 1 0.95570000000 1.0000000 +1 0.41300000000 1.0000000 G 1 - 1 0.73950000000 1.0000000 +1 0.73950000000 1.0000000 RUBIDIUM S 2 - 1 7.4744618040 0.26999390986 - 2 6.7296180594 -0.42624989529 +1 7.4744618040 0.26999390986 +2 6.7296180594 -0.42624989529 S 1 - 1 2.7822883445 1.0000000 +1 2.7822883445 1.0000000 S 1 - 1 0.53494544647 1.0000000 +1 0.53494544647 1.0000000 S 1 - 1 0.22522959349 1.0000000 +1 0.22522959349 1.0000000 S 1 - 1 0.50765580412E-01 1.0000000 +1 0.50765580412E-01 1.0000000 S 1 - 1 0.26940281781E-01 1.0000000 +1 0.26940281781E-01 1.0000000 S 1 - 1 0.13051395489E-01 1.0000000 +1 0.13051395489E-01 1.0000000 P 4 - 1 5.9998960731 0.54568549670E-01 - 2 3.2040784712 -0.26447792498 - 3 0.86991979950 0.50033505958 - 4 0.44104169728 0.75243449327 +1 5.9998960731 0.54568549670E-01 +2 3.2040784712 -0.26447792498 +3 0.86991979950 0.50033505958 +4 0.44104169728 0.75243449327 P 1 - 1 0.22139898232 1.0000000 +1 0.22139898232 1.0000000 P 1 - 1 0.10679039696 1.0000000 +1 0.10679039696 1.0000000 P 1 - 1 0.33292658822E-01 1.0000000 +1 0.33292658822E-01 1.0000000 P 1 - 1 0.12847003750E-01 1.0000000 +1 0.12847003750E-01 1.0000000 D 2 - 1 4.6530655240 -0.11653388661E-02 - 2 0.44914033653 0.15584297068 +1 4.6530655240 -0.11653388661E-02 +2 0.44914033653 0.15584297068 D 1 - 1 0.10089577190 1.0000000 +1 0.10089577190 0.48262396029 D 1 - 1 0.27432280711E-01 1.0000000 +1 0.27432280711E-01 1.0000000 D 1 - 1 0.95353625581E-02 1.0000000 +1 0.95353625581E-02 1.0000000 F 1 - 1 0.76580000000E-01 1.0000000 +1 1.1844800 1.0000000 F 1 - 1 0.48744000000 1.0000000 +1 0.4874400 1.0000000 F 1 - 1 1.1844800000 1.0000000 +1 0.0765800 1.0000000 STRONTIUM S 2 - 1 11.000000000 -0.26157031021 - 2 9.9000000000 0.36446668395 +1 11.000000000 -0.26157031021 +2 9.9000000000 0.36446668395 S 1 - 1 2.8771178206 1.0000000 +1 2.8771178206 1.0000000 S 1 - 1 0.63364987829 1.0000000 +1 0.63364987829 1.0000000 S 1 - 1 0.28588739731 1.0000000 +1 0.28588739731 1.0000000 S 1 - 1 0.61938540840E-01 1.0000000 +1 0.61938540840E-01 1.0000000 S 1 - 1 0.31237518881E-01 1.0000000 +1 0.31237518881E-01 1.0000000 S 1 - 1 0.16266139051E-01 1.0000000 +1 0.16266139051E-01 1.0000000 P 4 - 1 7.6233499793 0.71548409039E-01 - 2 3.6643075442 -0.44232262175 - 3 0.97809648234 0.55690782709 - 4 0.77815253363 0.63437348922 +1 7.6233499793 0.71548409039E-01 +2 3.6643075442 -0.44232262175 +3 0.97809648234 0.55690782709 +4 0.77815253363 0.63437348922 P 1 - 1 0.40666316828 1.0000000 +1 0.40666316828 1.0000000 P 1 - 1 0.18725455934 1.0000000 +1 0.18725455934 1.0000000 P 1 - 1 0.56304594427E-01 1.0000000 +1 0.56304594427E-01 1.0000000 P 1 - 1 0.21826701680E-01 1.0000000 +1 0.21826701680E-01 1.0000000 D 2 - 1 4.3003648126 -0.43567751655E-02 - 2 0.84876551534 0.13176477946 +1 4.3003648126 -0.43567751655E-02 +2 0.84876551534 0.13176477946 D 1 - 1 0.29200562252 1.0000000 +1 0.29200562252 0.27410245307 D 1 - 1 0.94733990946E-01 1.0000000 +1 0.94733990946E-01 1.0000000 D 1 - 1 0.30479894317E-01 1.0000000 +1 0.30479894317E-01 1.0000000 F 1 - 1 0.10940000000 1.0000000 +1 1.3460000 1.0000000 F 1 - 1 0.54080000000 1.0000000 +1 0.5408000 1.0000000 F 1 - 1 1.3460000000 1.0000000 +1 0.1094000 1.0000000 YTTRIUM S 2 - 1 12.000000000 -0.27445870024 - 2 10.800000000 0.37995468727 +1 12.000000000 -0.27445870024 +2 10.800000000 0.37995468727 S 1 - 1 3.1007372195 1.0000000 +1 3.1007372195 1.0000000 S 1 - 1 0.74155427570 1.0000000 +1 0.74155427570 1.0000000 S 1 - 1 0.34176775775 1.0000000 +1 0.34176775775 1.0000000 S 1 - 1 0.79428797018E-01 1.0000000 +1 0.79428797018E-01 1.0000000 S 1 - 1 0.43308336524E-01 1.0000000 +1 0.43308336524E-01 1.0000000 S 1 - 1 0.21593224872E-01 1.0000000 +1 0.21593224872E-01 1.0000000 P 4 - 1 8.0336135138 0.73041700172E-01 - 2 4.0181723477 -0.41610436192 - 3 1.1052105890 0.55451897342 - 4 0.83219316692 0.62307196069 +1 8.0336135138 0.73041700172E-01 +2 4.0181723477 -0.41610436192 +3 1.1052105890 0.55451897342 +4 0.83219316692 0.62307196069 P 1 - 1 0.44762676666 1.0000000 +1 0.44762676666 1.0000000 P 1 - 1 0.20523347112 1.0000000 +1 0.20523347112 1.0000000 P 1 - 1 0.55045561759E-01 1.0000000 +1 0.55045561759E-01 1.0000000 P 1 - 1 0.22603027453E-01 1.0000000 +1 0.22603027453E-01 1.0000000 D 4 - 1 13.755105347 0.23830583863E-02 - 2 3.9629908552 -0.25068021047E-01 - 3 1.3427449755 0.22348991872 - 4 0.62579248108 0.55237929771 +1 13.755105347 0.23830583863E-02 +2 3.9629908552 -0.25068021047E-01 +3 1.3427449755 0.22348991872 +4 0.62579248108 0.55237929771 D 1 - 1 0.27632363958 1.0000000 +1 0.27632363958 1.0000000 D 1 - 1 0.11706987754 1.0000000 +1 0.11706987754 1.0000000 D 1 - 1 0.46601501035E-01 1.0000000 +1 0.46601501035E-01 1.0000000 F 1 - 1 0.76291000000 1.0000000 +1 0.7629100 1.0000000 F 1 - 1 0.26515000000 1.0000000 +1 0.2651500 1.0000000 F 1 - 1 0.92150000000E-01 1.0000000 +1 0.0921500 1.0000000 G 1 - 1 0.30250000000 1.0000000 +1 0.3025000 1.0000000 G 1 - 1 0.11474000000 1.0000000 +1 0.1147400 1.0000000 ZIRCONIUM S 2 - 1 13.000000000 0.30219052022 - 2 11.750000000 -0.41145056914 +1 13.000000000 0.30219052022 +2 11.750000000 -0.41145056914 S 1 - 1 3.3679085035 1.0000000 +1 3.3679085035 1.0000000 S 1 - 1 0.83813257389 1.0000000 +1 0.83813257389 1.0000000 S 1 - 1 0.39094081796 1.0000000 +1 0.39094081796 1.0000000 S 1 - 1 0.12165103956 1.0000000 +1 0.12165103956 1.0000000 S 1 - 1 0.68995924030E-01 1.0000000 +1 0.68995924030E-01 1.0000000 S 1 - 1 0.28131941438E-01 1.0000000 +1 0.28131941438E-01 1.0000000 P 4 - 1 8.6639962104 0.73773984271E-01 - 2 4.4109566148 -0.40022747074 - 3 1.2360133871 0.54947233625 - 4 0.87445820593 0.61937721413 +1 8.6639962104 0.73773984271E-01 +2 4.4109566148 -0.40022747074 +3 1.2360133871 0.54947233625 +4 0.87445820593 0.61937721413 P 1 - 1 0.47713887642 1.0000000 +1 0.47713887642 1.0000000 P 1 - 1 0.21764845261 1.0000000 +1 0.21764845261 1.0000000 P 1 - 1 0.57837163627E-01 1.0000000 +1 0.57837163627E-01 1.0000000 P 1 - 1 0.20242456645E-01 1.0000000 +1 0.20242456645E-01 1.0000000 D 4 - 1 14.106535710 0.29285547494E-02 - 2 5.0597471810 -0.19680100129E-01 - 3 1.4340490314 0.24763912308 - 4 0.65933129072 0.53572735030 +1 14.106535710 0.29285547494E-02 +2 5.0597471810 -0.19680100129E-01 +3 1.4340490314 0.24763912308 +4 0.65933129072 0.53572735030 D 1 - 1 0.28894952351 1.0000000 +1 0.28894952351 1.0000000 D 1 - 1 0.12160731860 1.0000000 +1 0.12160731860 1.0000000 D 1 - 1 0.48470078407E-01 1.0000000 +1 0.48470078407E-01 1.0000000 F 1 - 1 1.1417100000 1.0000000 +1 1.1417100 1.0000000 F 1 - 1 0.39261000000 1.0000000 +1 0.3926100 1.0000000 F 1 - 1 0.13501000000 1.0000000 +1 0.1350100 1.0000000 G 1 - 1 0.53073000000 1.0000000 +1 0.5307300 1.0000000 G 1 - 1 0.18969000000 1.0000000 +1 0.1896900 1.0000000 NIOBIUM S 2 - 1 13.500000000 -0.32410606901 - 2 12.200000000 0.44773333772 +1 13.500000000 -0.32410606901 +2 12.200000000 0.44773333772 S 1 - 1 3.7169274051 1.0000000 +1 3.7169274051 1.0000000 S 1 - 1 0.90652488058 1.0000000 +1 0.90652488058 1.0000000 S 1 - 1 0.41577606051 1.0000000 +1 0.41577606051 1.0000000 S 1 - 1 0.11042511303 1.0000000 +1 0.11042511303 1.0000000 S 1 - 1 0.62821821279E-01 1.0000000 +1 0.62821821279E-01 1.0000000 S 1 - 1 0.28016289999E-01 1.0000000 +1 0.28016289999E-01 1.0000000 P 4 - 1 9.3098091725 0.73705483583E-01 - 2 4.8178682975 -0.38234456657 - 3 1.3632838380 0.54987821838 - 4 0.90647526151 0.61931035808 +1 9.3098091725 0.73705483583E-01 +2 4.8178682975 -0.38234456657 +3 1.3632838380 0.54987821838 +4 0.90647526151 0.61931035808 P 1 - 1 0.50089563075 1.0000000 +1 0.50089563075 1.0000000 P 1 - 1 0.22793279437 1.0000000 +1 0.22793279437 1.0000000 P 1 - 1 0.60000000000E-01 1.0000000 +1 0.60000000000E-01 1.0000000 P 1 - 1 0.20600000000E-01 1.0000000 +1 0.20600000000E-01 1.0000000 D 4 - 1 17.364404474 0.26413526976E-02 - 2 5.3680385855 -0.20806369564E-01 - 3 1.6586089067 0.24555637053 - 4 0.78121461396 0.53651499644 +1 17.364404474 0.26413526976E-02 +2 5.3680385855 -0.20806369564E-01 +3 1.6586089067 0.24555637053 +4 0.78121461396 0.53651499644 D 1 - 1 0.34874234803 1.0000000 +1 0.34874234803 1.0000000 D 1 - 1 0.14844540532 1.0000000 +1 0.14844540532 1.0000000 D 1 - 1 0.59334919015E-01 1.0000000 +1 0.59334919015E-01 1.0000000 F 1 - 1 1.5360500000 1.0000000 +1 1.5360500 1.0000000 F 1 - 1 0.52270000000 1.0000000 +1 0.5227000 1.0000000 F 1 - 1 0.17787000000 1.0000000 +1 0.1778700 1.0000000 G 1 - 1 0.78318000000 1.0000000 +1 0.7831800 1.0000000 G 1 - 1 0.26464000000 1.0000000 +1 0.2646400 1.0000000 MOLYBDENUM S 3 - 1 15.000000000 0.57082903143E-01 - 2 13.500000000 -0.66824799324 - 3 12.571764111 0.75521146249 +1 15.000000000 0.57082903143E-01 +2 13.500000000 -0.66824799324 +3 12.571764111 0.75521146249 S 1 - 1 4.1304342348 1.0000000 +1 4.1304342348 1.0000000 S 1 - 1 0.96478113331 1.0000000 +1 0.96478113331 1.0000000 S 1 - 1 0.43736648981 1.0000000 +1 0.43736648981 1.0000000 S 1 - 1 0.11318605514 1.0000000 +1 0.11318605514 1.0000000 S 1 - 1 0.57579423658E-01 1.0000000 +1 0.57579423658E-01 1.0000000 S 1 - 1 0.27018151462E-01 1.0000000 +1 0.27018151462E-01 1.0000000 P 4 - 1 9.1087343439 0.10192125262 - 2 5.3495476626 -0.38460279534 - 3 1.4870196599 0.53457134734 - 4 0.90585473836 0.61724117143 +1 9.1087343439 0.10192125262 +2 5.3495476626 -0.38460279534 +3 1.4870196599 0.53457134734 +4 0.90585473836 0.61724117143 P 1 - 1 0.50141240214 1.0000000 +1 0.50141240214 1.0000000 P 1 - 1 0.23286318145 1.0000000 +1 0.23286318145 1.0000000 P 1 - 1 0.62000000000E-01 1.0000000 +1 0.62000000000E-01 1.0000000 P 1 - 1 0.21000000000E-01 1.0000000 +1 0.21000000000E-01 1.0000000 D 4 - 1 17.215377137 0.30147475909E-02 - 2 5.8496916871 -0.28923836319E-01 - 3 1.8232967249 0.25398642015 - 4 0.86970233105 0.52725603860 +1 17.215377137 0.30147475909E-02 +2 5.8496916871 -0.28923836319E-01 +3 1.8232967249 0.25398642015 +4 0.86970233105 0.52725603860 D 1 - 1 0.39461697588 1.0000000 +1 0.39461697588 1.0000000 D 1 - 1 0.17084141240 1.0000000 +1 0.17084141240 1.0000000 D 1 - 1 0.69272819629E-01 1.0000000 +1 0.69272819629E-01 1.0000000 F 1 - 1 1.9462500000 1.0000000 +1 1.9462500 1.0000000 F 1 - 1 0.65545000000 1.0000000 +1 0.6554500 1.0000000 F 1 - 1 0.22074000000 1.0000000 +1 0.2207400 1.0000000 G 1 - 1 1.0598000000 1.0000000 +1 1.0598000 1.0000000 G 1 - 1 0.33958000000 1.0000000 +1 0.3395800 1.0000000 TECHNETIUM S 3 - 1 15.000000000 -0.31349221639 - 2 13.500000000 0.44793618799 - 3 7.1022525122 0.20051786822E-01 +1 15.000000000 -0.31349221639 +2 13.500000000 0.44793618799 +3 7.1022525122 0.20051786822E-01 S 1 - 1 4.4415995038 1.0000000 +1 4.4415995038 1.0000000 S 1 - 1 1.0660127848 1.0000000 +1 1.0660127848 1.0000000 S 1 - 1 0.48568559673 1.0000000 +1 0.48568559673 1.0000000 S 1 - 1 0.12654965451 1.0000000 +1 0.12654965451 1.0000000 S 1 - 1 0.66997954399E-01 1.0000000 +1 0.66997954399E-01 1.0000000 S 1 - 1 0.29822104753E-01 1.0000000 +1 0.29822104753E-01 1.0000000 P 4 - 1 10.298029968 0.83867175334E-01 - 2 5.7213792785 -0.36246957884 - 3 1.6296063991 0.53649463822 - 4 0.97528623230 0.61837212480 +1 10.298029968 0.83867175334E-01 +2 5.7213792785 -0.36246957884 +3 1.6296063991 0.53649463822 +4 0.97528623230 0.61837212480 P 1 - 1 0.53997625690 1.0000000 +1 0.53997625690 1.0000000 P 1 - 1 0.25172025379 1.0000000 +1 0.25172025379 1.0000000 P 1 - 1 0.64000000000E-01 1.0000000 +1 0.64000000000E-01 1.0000000 P 1 - 1 0.21500000000E-01 1.0000000 +1 0.21500000000E-01 1.0000000 D 4 - 1 18.617708386 0.27056783609E-02 - 2 5.8369803972 -0.35968645824E-01 - 3 2.0921979438 0.21334851537 - 4 1.0148117201 0.45713971996 +1 18.617708386 0.27056783609E-02 +2 5.8369803972 -0.35968645824E-01 +3 2.0921979438 0.21334851537 +4 1.0148117201 0.45713971996 D 1 - 1 0.46154215497 1.0000000 +1 0.46154215497 1.0000000 D 1 - 1 0.19795071041 1.0000000 +1 0.19795071041 1.0000000 D 1 - 1 0.78619872304E-01 1.0000000 +1 0.78619872304E-01 1.0000000 F 1 - 1 2.3724000000 1.0000000 +1 2.3724000 1.0000000 F 1 - 1 0.79080000000 1.0000000 +1 0.7908000 1.0000000 F 1 - 1 0.26360000000 1.0000000 +1 0.2636000 1.0000000 F 1 - 1 0.87870000000E-01 1.0000000 +1 0.0878700 1.0000000 G 1 - 1 1.3606500000 1.0000000 +1 1.3606500 1.0000000 G 1 - 1 0.41453000000 1.0000000 +1 0.4145300 1.0000000 RUTHENIUM S 3 - 1 15.000000000 0.40205707045 - 2 13.500000000 -0.59417167365 - 3 7.2130868530 0.12541032854 +1 15.000000000 0.40205707045 +2 13.500000000 -0.59417167365 +3 7.2130868530 0.12541032854 S 1 - 1 4.5405901225 1.0000000 +1 4.5405901225 1.0000000 S 1 - 1 1.1904973723 1.0000000 +1 1.1904973723 1.0000000 S 1 - 1 0.54307531590 1.0000000 +1 0.54307531590 1.0000000 S 1 - 1 0.13700563039 1.0000000 +1 0.13700563039 1.0000000 S 1 - 1 0.73396375028E-01 1.0000000 +1 0.73396375028E-01 1.0000000 S 1 - 1 0.31250715458E-01 1.0000000 +1 0.31250715458E-01 1.0000000 P 4 - 1 11.388100061 0.55871461629E-01 - 2 6.1591005666 -0.25808446847 - 3 1.7320431063 0.42924265341 - 4 1.0194857402 0.43313353048 +1 11.388100061 0.55871461629E-01 +2 6.1591005666 -0.25808446847 +3 1.7320431063 0.42924265341 +4 1.0194857402 0.43313353048 P 1 - 1 0.58131419111 1.0000000 +1 0.58131419111 1.0000000 P 1 - 1 0.27290530268 1.0000000 +1 0.27290530268 1.0000000 P 1 - 1 0.66000000000E-01 1.0000000 +1 0.66000000000E-01 1.0000000 P 1 - 1 0.22000000000E-01 1.0000000 +1 0.22000000000E-01 1.0000000 D 4 - 1 18.598247778 0.31556859652E-02 - 2 6.7883773752 -0.34551060293E-01 - 3 2.2470797667 0.21708566158 - 4 1.0884195428 0.42834135307 +1 18.598247778 0.31556859652E-02 +2 6.7883773752 -0.34551060293E-01 +3 2.2470797667 0.21708566158 +4 1.0884195428 0.42834135307 D 1 - 1 0.49787892886 1.0000000 +1 0.49787892886 1.0000000 D 1 - 1 0.21481968266 1.0000000 +1 0.21481968266 1.0000000 D 1 - 1 0.85666751170E-01 1.0000000 +1 0.85666751170E-01 1.0000000 F 1 - 1 2.8246600000 1.0000000 +1 2.8246600 1.0000000 F 1 - 1 0.94314000000 1.0000000 +1 0.9431400 1.0000000 F 1 - 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0.42987003231 +4 1.0267931770 0.42547313311 P 1 - 1 0.58071767020 1.0000000 +1 0.58071767020 1.0000000 P 1 - 1 0.27907753269 1.0000000 +1 0.27907753269 1.0000000 P 1 - 1 0.67108954625E-01 1.0000000 +1 0.67108954625E-01 1.0000000 P 1 - 1 0.22101542156E-01 1.0000000 +1 0.22101542156E-01 1.0000000 D 4 - 1 26.341167176 0.20623159685E-02 - 2 7.8709462705 -0.17239329053E-01 - 3 2.5989970939 0.17284839402 - 4 1.2613435752 0.36282102279 +1 26.341167176 0.20623159685E-02 +2 7.8709462705 -0.17239329053E-01 +3 2.5989970939 0.17284839402 +4 1.2613435752 0.36282102279 D 1 - 1 0.57578407979 1.0000000 +1 0.57578407979 1.0000000 D 1 - 1 0.24725174897 1.0000000 +1 0.24725174897 1.0000000 D 1 - 1 0.97531210324E-01 1.0000000 +1 0.97531210324E-01 1.0000000 F 1 - 1 3.2739100000 1.0000000 +1 3.2739100 1.0000000 F 1 - 1 1.0949900000 1.0000000 +1 1.0949900 1.0000000 F 1 - 1 0.36623000000 1.0000000 +1 0.3662300 1.0000000 F 1 - 1 0.12249000000 1.0000000 +1 0.1224900 1.0000000 G 1 - 1 2.0298900000 1.0000000 +1 2.0298900 1.0000000 G 1 - 1 0.66294000000 1.0000000 +1 0.6629400 1.0000000 PALLADIUM S 3 - 1 15.262399331 0.44145727454 - 2 13.721983176 -0.70293005979 - 3 4.8448286268 0.36095390108 +1 15.262399331 0.44145727454 +2 13.721983176 -0.70293005979 +3 4.8448286268 0.36095390108 S 1 - 1 8.7309326588 1.0000000 +1 8.7309326588 1.0000000 S 1 - 1 1.4357564094 1.0000000 +1 1.4357564094 1.0000000 S 1 - 1 0.66088433720 1.0000000 +1 0.66088433720 1.0000000 S 1 - 1 0.20897212790 1.0000000 +1 0.20897212790 1.0000000 S 1 - 1 0.91936735872E-01 1.0000000 +1 0.91936735872E-01 1.0000000 S 1 - 1 0.34733479706E-01 1.0000000 +1 0.34733479706E-01 1.0000000 P 4 - 1 12.585237008 0.60002003747E-01 - 2 7.2058104839 -0.24022183118 - 3 1.9558705640 0.43424940067 - 4 1.0534418618 0.42084436088 +1 12.585237008 0.60002003747E-01 +2 7.2058104839 -0.24022183118 +3 1.9558705640 0.43424940067 +4 1.0534418618 0.42084436088 P 1 - 1 0.59809389552 1.0000000 +1 0.59809389552 1.0000000 P 1 - 1 0.30362411297 1.0000000 +1 0.30362411297 1.0000000 P 1 - 1 0.88000000000E-01 1.0000000 +1 0.88000000000E-01 1.0000000 P 1 - 1 0.30000000000E-01 1.0000000 +1 0.30000000000E-01 1.0000000 D 4 - 1 28.840985892 0.21131470308E-02 - 2 8.4584163440 -0.17913194955E-01 - 3 2.8648941754 0.17165507663 - 4 1.3966488847 0.36149251150 +1 28.840985892 0.21131470308E-02 +2 8.4584163440 -0.17913194955E-01 +3 2.8648941754 0.17165507663 +4 1.3966488847 0.36149251150 D 1 - 1 0.63921677230 1.0000000 +1 0.63921677230 1.0000000 D 1 - 1 0.27502319836 1.0000000 +1 0.27502319836 1.0000000 D 1 - 1 0.10829940074 1.0000000 +1 0.10829940074 1.0000000 F 1 - 1 3.7200000000 1.0000000 +1 3.7200000 1.0000000 F 1 - 1 1.2462900000 1.0000000 +1 1.2462900 1.0000000 F 1 - 1 0.41754000000 1.0000000 +1 0.4175400 1.0000000 F 1 - 1 0.13989000000 1.0000000 +1 0.1398900 1.0000000 G 1 - 1 2.3234500000 1.0000000 +1 2.3234500 1.0000000 G 1 - 1 0.78715000000 1.0000000 +1 0.7871500 1.0000000 SILVER S 4 - 1 256.50898381 0.73215128094E-03 - 2 19.000000000 -0.14706983774 - 3 14.129749737 0.47914881797 - 4 9.4840599768 -0.26930801705 +1 256.50898381 0.73215128094E-03 +2 19.000000000 -0.14706983774 +3 14.129749737 0.47914881797 +4 9.4840599768 -0.26930801705 S 1 - 1 5.5812682897 1.0000000 +1 5.5812682897 1.0000000 S 1 - 1 1.4763753299 1.0000000 +1 1.4763753299 1.0000000 S 1 - 1 0.66184584335 1.0000000 +1 0.66184584335 1.0000000 S 1 - 1 0.15382171742 1.0000000 +1 0.15382171742 1.0000000 S 1 - 1 0.79534248689E-01 1.0000000 +1 0.79534248689E-01 1.0000000 S 1 - 1 0.32408624506E-01 1.0000000 +1 0.32408624506E-01 1.0000000 P 4 - 1 13.350389537 0.62479151672E-01 - 2 7.7163302467 -0.24398688175 - 3 2.0864535219 0.45439758415 - 4 1.0577805733 0.47607485340 +1 13.350389537 0.62479151672E-01 +2 7.7163302467 -0.24398688175 +3 2.0864535219 0.45439758415 +4 1.0577805733 0.47607485340 P 1 - 1 0.52564427657 1.0000000 +1 0.52564427657 1.0000000 P 1 - 1 0.23694908895 1.0000000 +1 0.23694908895 1.0000000 P 1 - 1 0.66457980332E-01 1.0000000 +1 0.66457980332E-01 1.0000000 P 1 - 1 0.21864839286E-01 1.0000000 +1 0.21864839286E-01 1.0000000 D 4 - 1 32.147961274 0.34564677092E-02 - 2 9.0323725307 -0.28135297216E-01 - 3 3.1673540854 0.26999486025 - 4 1.5519381135 0.57666767772 +1 32.147961274 0.34564677092E-02 +2 9.0323725307 -0.28135297216E-01 +3 3.1673540854 0.26999486025 +4 1.5519381135 0.57666767772 D 1 - 1 0.71310284000 1.0000000 +1 0.71310284000 1.0000000 D 1 - 1 0.30749741551 1.0000000 +1 0.30749741551 1.0000000 D 1 - 1 0.12094304210 1.0000000 +1 0.12094304210 1.0000000 F 1 - 1 4.1631100000 1.0000000 +1 4.1631100 1.0000000 F 1 - 1 1.3971100000 1.0000000 +1 1.3971100 1.0000000 F 1 - 1 0.46886000000 1.0000000 +1 0.4688600 1.0000000 F 1 - 1 0.15735000000 1.0000000 +1 0.1573500 1.0000000 G 1 - 1 2.5896000000 1.0000000 +1 2.5896000 1.0000000 G 1 - 1 0.91135000000 1.0000000 +1 0.9113500 1.0000000 CADMIUM S 4 - 1 269.30016289 0.62688949336E-03 - 2 18.554269093 -0.43456616075 - 3 16.729943183 0.66043072415 - 4 11.768546646 -0.11793513277 +1 269.30016289 0.62688949336E-03 +2 18.554269093 -0.43456616075 +3 16.729943183 0.66043072415 +4 11.768546646 -0.11793513277 S 1 - 1 6.1816604427 1.0000000 +1 6.1816604427 1.0000000 S 1 - 1 1.5775743989 1.0000000 +1 1.5775743989 1.0000000 S 1 - 1 0.71857981187 1.0000000 +1 0.71857981187 1.0000000 S 1 - 1 0.16433138409 1.0000000 +1 0.16433138409 1.0000000 S 1 - 1 0.76794158768E-01 1.0000000 +1 0.76794158768E-01 1.0000000 S 1 - 1 0.34377199848E-01 1.0000000 +1 0.34377199848E-01 1.0000000 P 4 - 1 14.107678180 0.70307291426E-01 - 2 8.2750040714 -0.26474818030 - 3 2.2507338323 0.47494851120 - 4 1.1914970238 0.46327020832 +1 14.107678180 0.70307291426E-01 +2 8.2750040714 -0.26474818030 +3 2.2507338323 0.47494851120 +4 1.1914970238 0.46327020832 P 1 - 1 0.66041257699 1.0000000 +1 0.66041257699 1.0000000 P 1 - 1 0.33804403770 1.0000000 +1 0.33804403770 1.0000000 P 1 - 1 0.96004037879E-01 1.0000000 +1 0.96004037879E-01 1.0000000 P 1 - 1 0.33681030012E-01 1.0000000 +1 0.33681030012E-01 1.0000000 D 4 - 1 35.689192548 0.44455913982E-02 - 2 9.3407971610 -0.39185351747E-01 - 3 3.5922659140 0.31235972097 - 4 1.7980676976 0.71163739606 +1 35.689192548 0.44455913982E-02 +2 9.3407971610 -0.39185351747E-01 +3 3.5922659140 0.31235972097 +4 1.7980676976 0.71163739606 D 1 - 1 0.84830057791 1.0000000 +1 0.84830057791 1.0000000 D 1 - 1 0.37846492753 1.0000000 +1 0.37846492753 1.0000000 D 1 - 1 0.15420101631 1.0000000 +1 0.15420101631 1.0000000 F 1 - 1 4.7689900000 1.0000000 +1 4.7689900 1.0000000 F 1 - 1 1.5981300000 1.0000000 +1 1.5981300 1.0000000 F 1 - 1 0.53555000000 1.0000000 +1 0.5355500 1.0000000 F 1 - 1 0.17947000000 1.0000000 +1 0.1794700 1.0000000 G 1 - 1 2.9414200000 1.0000000 +1 2.9414200 1.0000000 G 1 - 1 1.0371000000 1.0000000 +1 1.0371000 1.0000000 INDIUM S 9 - 1 8931.8400000 0.19000000000E-04 - 2 1352.2200000 0.13100000000E-03 - 3 303.39300000 0.47800000000E-03 - 4 45.122900000 0.11708000000E-01 - 5 28.182200000 -0.87330000000E-01 - 6 17.604800000 0.25957700000 - 7 6.9405800000 -0.62847100000 - 8 4.3337700000 -0.15871800000 - 9 1.9868400000 0.67440400000 +1 8931.8400000 0.19000000000E-04 +2 1352.2200000 0.13100000000E-03 +3 303.39300000 0.47800000000E-03 +4 45.122900000 0.11708000000E-01 +5 28.182200000 -0.87330000000E-01 +6 17.604800000 0.25957700000 +7 6.9405800000 -0.62847100000 +8 4.3337700000 -0.15871800000 +9 1.9868400000 0.67440400000 S 3 - 1 20.245544208 0.29650296199E-01 - 2 11.072298416 -0.14745372687 - 3 2.4929238916 0.53232061960 +1 20.245544208 0.29650296199E-01 +2 11.072298416 -0.14745372687 +3 2.4929238916 0.53232061960 S 1 - 1 1.0438672413 1.0000000 +1 1.0438672413 1.0000000 S 1 - 1 0.53244484157 1.0000000 +1 0.53244484157 1.0000000 S 1 - 1 0.21211307407 1.0000000 +1 0.21211307407 1.0000000 S 1 - 1 0.95475196519E-01 1.0000000 +1 0.95475196519E-01 1.0000000 S 1 - 1 0.42357644919E-01 1.0000000 +1 0.42357644919E-01 1.0000000 S 1 - 1 0.18349388883E-01 1.0000000 +1 0.18349388883E-01 1.0000000 P 7 - 1 129.23300000 0.27900000000E-03 - 2 29.628400000 -0.61710000000E-02 - 3 18.521100000 0.46912000000E-01 - 4 8.2853600000 -0.23990400000 - 5 2.4993900000 0.42981100000 - 6 1.3221600000 0.48610100000 - 7 0.68870700000 0.22203700000 +1 129.23300000 0.27900000000E-03 +2 29.628400000 -0.61710000000E-02 +3 18.521100000 0.46912000000E-01 +4 8.2853600000 -0.23990400000 +5 2.4993900000 0.42981100000 +6 1.3221600000 0.48610100000 +7 0.68870700000 0.22203700000 P 3 - 1 13.248633034 -0.18203004609E-01 - 2 3.0240161259 0.31476939453 - 3 1.0805448379 0.71919648136 +1 13.248633034 -0.18203004609E-01 +2 3.0240161259 0.31476939453 +3 1.0805448379 0.71919648136 P 1 - 1 0.33353581509 1.0000000 +1 0.33353581509 1.0000000 P 1 - 1 0.15403760449 1.0000000 +1 0.15403760449 1.0000000 P 1 - 1 0.65770424632E-01 1.0000000 +1 0.65770424632E-01 1.0000000 P 1 - 1 0.27642180293E-01 1.0000000 +1 0.27642180293E-01 1.0000000 D 8 - 1 131.81131820 0.22281463414E-03 - 2 37.030875816 0.19331306797E-02 - 3 11.378665218 -0.17870304080E-01 - 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0.52233584109E-01 1.0000000 +1 0.52233584109E-01 1.0000000 S 1 - 1 0.24028839891E-01 1.0000000 +1 0.24028839891E-01 1.0000000 P 7 - 1 195.49500000 0.25800000000E-03 - 2 18.256300000 0.44341000000E-01 - 3 11.409400000 -0.10914200000 - 4 6.9056700000 -0.13860600000 - 5 2.9820600000 0.34374300000 - 6 1.6084300000 0.51827100000 - 7 0.83176700000 0.27870600000 +1 195.49500000 0.25800000000E-03 +2 18.256300000 0.44341000000E-01 +3 11.409400000 -0.10914200000 +4 6.9056700000 -0.13860600000 +5 2.9820600000 0.34374300000 +6 1.6084300000 0.51827100000 +7 0.83176700000 0.27870600000 P 3 - 1 13.304065745 -0.20694775410E-01 - 2 3.4193503621 0.33654593033 - 3 1.2382899573 0.71397757129 +1 13.304065745 -0.20694775410E-01 +2 3.4193503621 0.33654593033 +3 1.2382899573 0.71397757129 P 1 - 1 0.39265300321 1.0000000 +1 0.39265300321 1.0000000 P 1 - 1 0.19313059747 1.0000000 +1 0.19313059747 1.0000000 P 1 - 1 0.86443518729E-01 1.0000000 +1 0.86443518729E-01 1.0000000 P 1 - 1 0.37350684674E-01 1.0000000 +1 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0.25014249608 1.0000000 +1 0.25014249608 1.0000000 P 1 - 1 0.11120161090 1.0000000 +1 0.11120161090 1.0000000 P 1 - 1 0.48206685448E-01 1.0000000 +1 0.48206685448E-01 1.0000000 D 8 - 1 142.61790051 0.34691704136E-03 - 2 40.920334292 0.27417583490E-02 - 3 10.854520545 -0.33847404142E-01 - 4 8.3926457719 0.42753986065E-01 - 5 4.1806878019 0.16545099365 - 6 2.5346474124 0.26821979719 - 7 1.5175455555 0.31482077294 - 8 0.86799625994 0.25485913704 +1 142.61790051 0.34691704136E-03 +2 40.920334292 0.27417583490E-02 +3 10.854520545 -0.33847404142E-01 +4 8.3926457719 0.42753986065E-01 +5 4.1806878019 0.16545099365 +6 2.5346474124 0.26821979719 +7 1.5175455555 0.31482077294 +8 0.86799625994 0.25485913704 D 1 - 1 0.47323070711 1.0000000 +1 0.47323070711 1.0000000 D 1 - 1 0.24111763234 1.0000000 +1 0.24111763234 1.0000000 D 1 - 1 0.10080000000 1.0000000 +1 0.10080000000 1.0000000 D 1 - 1 0.42644475881E-01 1.0000000 +1 0.42644475881E-01 1.0000000 F 1 - 1 0.48490000000 1.0000000 +1 5.6265581363 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0.21384808767 1.0000000 D 1 - 1 0.80254256735E-01 1.0000000 +1 0.80254256735E-01 1.0000000 F 1 - 1 0.95070000000 1.0000000 +1 0.9507000 1.0000000 F 1 - 1 0.37386000000 1.0000000 +1 0.3738600 1.0000000 F 1 - 1 0.14702000000 1.0000000 +1 0.1470200 1.0000000 G 1 - 1 0.65777000000 1.0000000 +1 0.6577700 1.0000000 G 1 - 1 0.24314000000 1.0000000 +1 0.2431400 1.0000000 TUNGSTEN S 4 - 1 22.106487883 0.66320504570 - 2 18.958062620 -1.5576189160 - 3 13.128699049 2.1416485467 - 4 10.149417378 -1.1823364947 +1 22.106487883 0.66320504570 +2 18.958062620 -1.5576189160 +3 13.128699049 2.1416485467 +4 10.149417378 -1.1823364947 S 1 - 1 4.0160322414 1.0000000 +1 4.0160322414 1.0000000 S 1 - 1 1.1234496158 1.0000000 +1 1.1234496158 1.0000000 S 1 - 1 0.53500662821 1.0000000 +1 0.53500662821 1.0000000 S 1 - 1 0.17127449658 1.0000000 +1 0.17127449658 1.0000000 S 1 - 1 0.80452897876E-01 1.0000000 +1 0.80452897876E-01 1.0000000 S 1 - 1 0.33669872229E-01 1.0000000 +1 0.33669872229E-01 1.0000000 P 4 - 1 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0.53982400000 - 7 9.5548300000 -0.57385600000 - 8 5.9666100000 -0.61000000000 - 9 2.3893900000 0.79325300000 +1 12715.6000000 0.47000000000E-04 +2 1913.3000000 0.33800000000E-03 +3 429.95600000 0.12800000000E-02 +4 100.97800000 0.27820000000E-02 +5 24.470800000 -0.10042100000 +6 15.292200000 0.53982400000 +7 9.5548300000 -0.57385600000 +8 5.9666100000 -0.61000000000 +9 2.3893900000 0.79325300000 S 3 - 1 17.195195341 0.16333005101 - 2 14.230303720 -0.27167744770 - 3 3.0760339153 0.52372666490 +1 17.195195341 0.16333005101 +2 14.230303720 -0.27167744770 +3 3.0760339153 0.52372666490 S 1 - 1 1.3276477516 1.0000000 +1 1.3276477516 1.0000000 S 1 - 1 0.69973866760 1.0000000 +1 0.69973866760 1.0000000 S 1 - 1 0.33174234887 1.0000000 +1 0.33174234887 1.0000000 S 1 - 1 0.16093431878 1.0000000 +1 0.16093431878 1.0000000 S 1 - 1 0.75883596172E-01 1.0000000 +1 0.75883596172E-01 1.0000000 S 1 - 1 0.36702167935E-01 1.0000000 +1 0.36702167935E-01 1.0000000 P 7 - 1 131.70800000 0.58500000000E-03 - 2 21.401600000 -0.14438000000E-01 - 3 13.382600000 0.17009500000 - 4 8.3688000000 -0.42250400000 - 5 5.2294500000 -0.17190000000E-02 - 6 2.4768500000 0.60115800000 - 7 1.3018000000 0.49278000000 +1 131.70800000 0.58500000000E-03 +2 21.401600000 -0.14438000000E-01 +3 13.382600000 0.17009500000 +4 8.3688000000 -0.42250400000 +5 5.2294500000 -0.17190000000E-02 +6 2.4768500000 0.60115800000 +7 1.3018000000 0.49278000000 P 3 - 1 9.0768547920 -0.23950411879 - 2 8.3822367043 0.28554010268 - 3 0.70618692299 0.46017587936 +1 9.0768547920 -0.23950411879 +2 8.3822367043 0.28554010268 +3 0.70618692299 0.46017587936 P 1 - 1 0.64553860374 1.0000000 +1 0.64553860374 1.0000000 P 1 - 1 0.28380500916 1.0000000 +1 0.28380500916 1.0000000 P 1 - 1 0.13160518578 1.0000000 +1 0.13160518578 1.0000000 P 1 - 1 0.58958259826E-01 1.0000000 +1 0.58958259826E-01 1.0000000 P 1 - 1 0.15768923099E-01 1.0000000 +1 0.15768923099E-01 1.0000000 D 8 - 1 183.73000000 0.12900000000E-03 - 2 54.689700000 0.94900000000E-03 - 3 16.425500000 0.10100000000E-01 - 4 7.3050000000 -0.87309000000E-01 - 5 4.2747700000 0.71452000000E-01 - 6 2.6114200000 0.29537800000 - 7 1.5667400000 0.35873100000 - 8 0.96097900000 0.25612000000 +1 183.73000000 0.12900000000E-03 +2 54.689700000 0.94900000000E-03 +3 16.425500000 0.10100000000E-01 +4 7.3050000000 -0.87309000000E-01 +5 4.2747700000 0.71452000000E-01 +6 2.6114200000 0.29537800000 +7 1.5667400000 0.35873100000 +8 0.96097900000 0.25612000000 D 1 - 1 0.59653500000 1.0000000 +1 0.59653500000 1.0000000 D 1 - 1 0.34202800000 1.0000000 +1 0.34202800000 1.0000000 D 1 - 1 0.15160000000 1.0000000 +1 0.15160000000 1.0000000 D 1 - 1 0.59685507179E-01 1.0000000 +1 0.59685507179E-01 1.0000000 F 1 - 1 0.59400000000 1.0000000 +1 3.2498641894 1.0000000 F 1 - 1 0.26840000000 1.0000000 +1 1.5556400000 1.0000000 F 1 - 1 1.5556400000 1.0000000 +1 0.594000000 1.0000000 F 1 - 1 3.2498641894 1.0000000 +1 0.268400000 1.0000000 G 1 - 1 0.47630000000 1.0000000 - +1 0.476300000 1.0000000 +$END +$ECP +RB-ECP GEN 28 3 +1 ----- f-ul potential ----- + -12.3169000 2 3.8431140 +3 ----- s-f potential ----- + 89.5001980 2 5.0365510 + 0.4937610 2 1.9708490 + 12.3169000 2 3.8431140 +3 ----- p-f potential ----- + 58.5689740 2 4.2583410 + 0.4317910 2 1.4707090 + 12.3169000 2 3.8431140 +3 ----- d-f potential ----- + 26.2248980 2 3.0231270 + 0.9628390 2 0.6503830 + 12.3169000 2 3.8431140 +SR-ECP GEN 28 3 +1 ----- f-ul potential ----- + -15.8059920 2 4.6339750 +3 ----- s-f potential ----- + 135.4794300 2 7.4000740 + 17.5344630 2 3.6063790 + 15.8059920 2 4.6339750 +3 ----- p-f potential ----- + 88.3597090 2 6.4848680 + 15.3943720 2 3.2880530 + 15.8059920 2 4.6339750 +3 ----- d-f potential ----- + 29.8889870 2 4.6228410 + 6.6594140 2 2.2469040 + 15.8059920 2 4.6339750 +Y-ECP GEN 28 3 +2 ----- f-ul potential ----- + -19.12219811 2 6.5842120 + -2.43637543 2 3.2921060 +4 ----- s-f potential ----- + 135.15384412 2 7.4880494 + 15.55244130 2 3.7440247 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- p-f potential ----- + 87.78499167 2 6.4453772 + 11.56406599 2 3.2226886 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- d-f potential ----- + 29.70100072 2 4.6584472 + 5.53996847 2 2.3292236 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +ZR-ECP GEN 28 3 +2 ----- f-ul potential ----- + -21.09377605 2 7.5400000 + -3.08069427 2 3.7700000 +4 ----- s-f potential ----- + 150.26759106 2 8.2000000 + 18.97621650 2 4.0897278 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- p-f potential ----- + 99.62212372 2 7.1100000 + 14.16873329 2 3.5967980 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- d-f potential ----- + 35.04512355 2 5.3500000 + 6.11125948 2 2.4918215 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +NB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -22.92954996 2 8.4900000 + -3.66630986 2 4.2500000 +4 ----- s-f potential ----- + 165.17914349 2 8.9000000 + 21.99297437 2 4.4300000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- p-f potential ----- + 111.79441445 2 7.7700000 + 16.63348326 2 3.9600000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- d-f potential ----- + 38.11224880 2 6.0500000 + 8.03916727 2 2.8400000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +MO-ECP GEN 28 3 +2 ----- f-ul potential ----- + -24.80517707 2 9.4500000 + -4.15378155 2 4.7200000 +4 ----- s-f potential ----- + 180.10310850 2 9.7145938 + 24.99722791 2 4.6805004 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- p-f potential ----- + 123.77275231 2 8.1421366 + 19.53022800 2 4.6259863 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- d-f potential ----- + 48.37502229 2 6.6184148 + 8.89205274 2 3.2487516 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +TC-ECP GEN 28 3 +2 ----- f-ul potential ----- + -26.56244747 2 10.4000000 + -4.58568054 2 5.2000000 +4 ----- s-f potential ----- + 195.15916591 2 10.4223462 + 28.09260333 2 5.0365160 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- p-f potential ----- + 135.28456622 2 8.9504494 + 21.80650430 2 4.8544394 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- d-f potential ----- + 54.32972942 2 6.9456968 + 11.15506795 2 3.9705849 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +RU-ECP GEN 28 3 +2 ----- f-ul potential ----- + -28.34061627 2 11.3600000 + -4.94462923 2 5.6800000 +4 ----- s-f potential ----- + 209.82297122 2 11.1052693 + 30.65472642 2 5.4147454 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- p-f potential ----- + 146.33618228 2 9.7712707 + 24.12787723 2 5.0739908 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- d-f potential ----- + 67.51589667 2 7.6714231 + 9.87010415 2 4.1365647 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +RH-ECP GEN 28 3 +2 ----- f-ul potential ----- + -30.09345572 2 12.3100000 + -5.21848192 2 6.1600000 +4 ----- s-f potential ----- + 225.34775353 2 11.7200000 + 32.82318898 2 5.8200000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- p-f potential ----- + 158.70941159 2 10.4200000 + 26.44410049 2 5.4500000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- d-f potential ----- + 62.75862572 2 8.8200000 + 10.97871947 2 3.8700000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +PD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -31.92955431 2 13.2700000 + -5.39821694 2 6.6300000 +4 ----- s-f potential ----- + 240.22904033 2 12.4300000 + 35.17194347 2 6.1707594 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- p-f potential ----- + 170.41727605 2 11.0800000 + 28.47213287 2 5.8295541 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- d-f potential ----- + 69.01384488 2 9.5100000 + 11.75086158 2 4.1397811 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +AG-ECP GEN 28 3 +2 ----- f-ul potential ----- + -33.68992012 2 14.2200000 + -5.53112021 2 7.1100000 +4 ----- s-f potential ----- + 255.13936452 2 13.1300000 + 36.86612154 2 6.5100000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- p-f potential ----- + 182.18186871 2 11.7400000 + 30.35775148 2 6.2000000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- d-f potential ----- + 73.71926087 2 10.2100000 + 12.50211712 2 4.3800000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +CD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -35.47662555 2 15.1847957 + -5.61767685 2 7.5923978 +4 ----- s-f potential ----- + 270.00948324 2 13.8358689 + 38.76730798 2 6.8572704 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- p-f potential ----- + 193.82962939 2 12.4049710 + 31.89652523 2 6.5677995 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- d-f potential ----- + 79.19364700 2 10.8969253 + 13.23082674 2 4.6411649 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +IN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -13.72807800 2 12.53905600 + -18.20686600 2 12.55256100 +4 ----- s-f potential ----- + 281.12235000 2 15.39282200 + 61.90147000 2 8.05586400 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- p-f potential ----- + 67.46215400 2 13.92867200 + 134.94925000 2 13.34723400 + 14.74614000 2 7.61413200 + 29.63926200 2 7.31836500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- d-f potential ----- + 35.49325400 2 14.03471500 + 53.17877300 2 14.51161600 + 9.17728100 2 5.55055000 + 12.39241000 2 5.05941500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +SN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -12.57633300 2 12.28234800 + -16.59594400 2 12.27215000 +4 ----- s-f potential ----- + 279.98868200 2 17.42041400 + 62.37781000 2 7.63115500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- p-f potential ----- + 66.16252300 2 16.13102400 + 132.17439600 2 15.62807700 + 16.33941700 2 7.32560800 + 32.48895900 2 6.94251900 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- d-f potential ----- + 36.38744100 2 15.51497600 + 54.50784100 2 15.18816000 + 8.69682300 2 5.45602400 + 12.84020800 2 5.36310500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +SB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.36680100 2 14.44497800 + -20.29613800 2 14.44929500 +4 ----- s-f potential ----- + 281.07158100 2 16.33086500 + 61.71660400 2 8.55654200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- p-f potential ----- + 67.45738000 2 14.47033700 + 134.93350300 2 13.81619400 + 14.71634400 2 8.42492400 + 29.51851200 2 8.09272800 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- d-f potential ----- + 35.44781500 2 14.88633100 + 53.14346600 2 15.14631900 + 9.17922300 2 5.90826700 + 13.24025300 2 5.59432200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +TE-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.74545000 2 15.20616800 + -20.74244800 2 15.20170200 +4 ----- s-f potential ----- + 281.04584300 2 16.81447300 + 61.62065600 2 8.79352600 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- p-f potential ----- + 67.44946400 2 14.87780100 + 134.90430400 2 14.26973100 + 14.68954700 2 8.72443500 + 29.41506300 2 8.29151500 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- d-f potential ----- + 35.43205700 2 15.20500800 + 53.13568700 2 15.22584800 + 9.06980200 2 6.07176900 + 13.12230400 2 5.80476000 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +I-ECP GEN 28 3 +4 ----- f-ul potential ----- + -21.84204000 2 19.45860900 + -28.46819100 2 19.34926000 + -0.24371300 2 4.82376700 + -0.32080400 2 4.88431500 +7 ----- s-f potential ----- + 49.99429300 2 40.01583500 + 281.02531700 2 17.42974700 + 61.57332600 2 9.00548400 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +8 ----- p-f potential ----- + 67.44284100 2 15.35546600 + 134.88113700 2 14.97183300 + 14.67505100 2 8.96016400 + 29.37566600 2 8.25909600 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +10 ----- d-f potential ----- + 35.43952900 2 15.06890800 + 53.17605700 2 14.55532200 + 9.06719500 2 6.71864700 + 13.20693700 2 6.45639300 + 0.08933500 2 1.19177900 + 0.05238000 2 1.29115700 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +XE-ECP GEN 28 3 +4 ----- f-ul potential ----- + -23.08929500 2 20.88155700 + -30.07447500 2 20.78344300 + -0.28822700 2 5.25338900 + -0.38692400 2 5.36118800 +7 ----- s-f potential ----- + 49.99796200 2 40.00518400 + 281.01330300 2 17.81221400 + 61.53825500 2 9.30415000 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +8 ----- p-f potential ----- + 67.43914200 2 15.70177200 + 134.87471100 2 15.25860800 + 14.66330000 2 9.29218400 + 29.35473000 2 8.55900300 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +10 ----- d-f potential ----- + 35.43690800 2 15.18560000 + 53.19577200 2 14.28450000 + 9.04623200 2 7.12188900 + 13.22368100 2 6.99196300 + 0.08485300 2 0.62394600 + 0.04415500 2 0.64728400 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +CS-ECP GEN 46 3 +1 ----- f-ul potential ----- + -28.8843090 2 3.1232690 +3 ----- s-f potential ----- + 84.5477300 2 4.0797500 + 16.6541730 2 2.4174060 + 28.8843090 2 3.1232690 +3 ----- p-f potential ----- + 157.0490590 2 5.5140800 + 26.4233070 2 2.1603160 + 28.8843090 2 3.1232690 +3 ----- d-f potential ----- + 13.1727530 2 1.8074100 + 3.3428330 2 0.8581820 + 28.8843090 2 3.1232690 +BA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -33.4731740 2 3.5894650 +3 ----- s-f potential ----- + 427.8458160 2 9.5269860 + 204.4175300 2 4.4875100 + 33.4731740 2 3.5894650 +3 ----- p-f potential ----- + 293.6058640 2 8.3159300 + 294.1933160 2 4.2922170 + 33.4731740 2 3.5894650 +3 ----- d-f potential ----- + 112.5504020 2 5.9161080 + 181.7826210 2 2.8748420 + 33.4731740 2 3.5894650 +LA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -36.0100160 2 4.0286000 +3 ----- s-f potential ----- + 91.9321770 2 3.3099000 + -3.7887640 2 1.6550000 + 36.0100160 2 4.0286000 +3 ----- p-f potential ----- + 63.7594860 2 2.8368000 + -0.6479580 2 1.4184000 + 36.0100160 2 4.0286000 +3 ----- d-f potential ----- + 36.1161730 2 2.0213000 + 0.2191140 2 1.0107000 + 36.0100160 2 4.0286000 +HF-ECP GEN 60 3 +1 ----- f-ul potential ----- + 10.04672251 2 1.78576984 +3 ----- s-f potential ----- + 1499.28471073 2 14.76995900 + 40.28210136 2 7.38497940 + -10.04672251 2 1.78576984 +3 ----- p-f potential ----- + 397.73300533 2 9.84948950 + 19.31640586 2 4.92474450 + -10.04672251 2 1.78576984 +3 ----- d-f potential ----- + 101.32980526 2 6.09675640 + 5.87343821 2 3.04837820 + -10.04672251 2 1.78576984 +TA-ECP GEN 60 3 +1 ----- f-ul potential ----- + 12.01796094 2 2.01788111 +3 ----- s-f potential ----- + 1345.88064703 2 14.54640770 + 36.76680620 2 7.27320380 + -12.01796094 2 2.01788111 +3 ----- p-f potential ----- + 378.42530145 2 9.93556529 + 22.29309086 2 4.96778243 + -12.01796094 2 2.01788111 +3 ----- d-f potential ----- + 104.88395571 2 6.34737691 + 8.75584805 2 3.17368846 + -12.01796094 2 2.01788111 +W-ECP GEN 60 3 +1 ----- f-ul potential ----- + 14.15257947 2 2.25888846 +3 ----- s-f potential ----- + 1192.39588226 2 14.32285640 + 32.52293315 2 7.16142810 + -14.15257947 2 2.25888846 +3 ----- p-f potential ----- + 359.03196711 2 10.02164110 + 24.03038019 2 5.01082040 + -14.15257947 2 2.25888846 +3 ----- d-f potential ----- + 108.30134897 2 6.59799743 + 10.98252827 2 3.29899871 + -14.15257947 2 2.25888846 +RE-ECP GEN 60 3 +1 ----- f-ul potential ----- + 16.44985227 2 2.50865059 +3 ----- s-f potential ----- + 1038.95157226 2 14.09930510 + 29.56173830 2 7.04965250 + -16.44985227 2 2.50865059 +3 ----- p-f potential ----- + 339.54350965 2 10.10771690 + 24.91369646 2 5.05385830 + -16.44985227 2 2.50865059 +3 ----- d-f potential ----- + 111.69965275 2 6.84861794 + 12.62432927 2 3.42430897 + -16.44985227 2 2.50865059 +OS-ECP GEN 60 3 +1 ----- f-ul potential ----- + 18.90945701 2 2.76707510 +3 ----- s-f potential ----- + 885.40571914 2 13.87575390 + 25.96704014 2 6.93787690 + -18.90945701 2 2.76707510 +3 ----- p-f potential ----- + 320.08390185 2 10.19379260 + 26.14876493 2 5.09689620 + -18.90945701 2 2.76707510 +3 ----- d-f potential ----- + 115.04484313 2 7.09923846 + 13.62257457 2 3.54961923 + -18.90945701 2 2.76707510 +IR-ECP GEN 60 3 +1 ----- f-ul potential ----- + 21.53103107 2 3.03407192 +3 ----- s-f potential ----- + 732.26919978 2 13.65220260 + 26.48472087 2 6.82610130 + -21.53103107 2 3.03407192 +3 ----- p-f potential ----- + 299.48947357 2 10.27986840 + 26.46623354 2 5.13993410 + -21.53103107 2 3.03407192 +3 ----- d-f potential ----- + 124.45759451 2 7.34985897 + 14.03599518 2 3.67492949 + -21.53103107 2 3.03407192 +PT-ECP GEN 60 3 +1 ----- f-ul potential ----- + 24.31437573 2 3.30956857 +3 ----- s-f potential ----- + 579.22386092 2 13.42865130 + 29.66949062 2 6.71432560 + -24.31437573 2 3.30956857 +3 ----- p-f potential ----- + 280.86077422 2 10.36594420 + 26.74538204 2 5.18297210 + -24.31437573 2 3.30956857 +3 ----- d-f potential ----- + 120.39644429 2 7.60047949 + 15.81092058 2 3.80023974 + -24.31437573 2 3.30956857 +AU-ECP GEN 60 3 +2 ----- f-ul potential ----- + 30.49008890 2 4.78982000 + 5.17107381 2 2.39491000 +4 ----- s-f potential ----- + 426.84667920 2 13.20510000 + 37.00708285 2 6.60255000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- p-f potential ----- + 261.19958038 2 10.45202000 + 26.96249604 2 5.22601000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- d-f potential ----- + 124.79066561 2 7.85110000 + 16.30072573 2 3.92555000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +HG-ECP GEN 60 3 +1 ----- f-ul potential ----- + 30.36499643 2 3.88579112 +3 ----- s-f potential ----- + 275.73721174 2 12.98154870 + 49.08921249 2 6.49077440 + -30.36499643 2 3.88579112 +3 ----- p-f potential ----- + 241.54007398 2 10.53809580 + 27.39659081 2 5.26904790 + -30.36499643 2 3.88579112 +3 ----- d-f potential ----- + 127.86700761 2 8.10172051 + 16.60831151 2 4.05086026 + -30.36499643 2 3.88579112 +TL-ECP GEN 60 3 +4 ----- f-ul potential ----- + 15.82548800 2 5.62639900 + 21.10402100 2 5.54895200 + 2.91512700 2 2.87494600 + 3.89690300 2 2.82145100 +6 ----- s-f potential ----- + 281.28466300 2 12.16780500 + 62.43425100 2 8.29490900 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- p-f potential ----- + 4.63340800 2 7.15149200 + 9.34175600 2 5.17286500 + 72.29925300 2 9.89107200 + 144.55803700 2 9.00339100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- d-f potential ----- + 35.94303900 2 7.13021800 + 53.90959300 2 6.92690600 + 10.38193900 2 5.41757000 + 15.58382200 2 5.13868100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +PB-ECP GEN 60 3 +2 ----- f-ul potential ----- + 12.20989200 2 3.88751200 + 16.19029100 2 3.81196300 +4 ----- s-f potential ----- + 281.28549900 2 12.29630300 + 62.52021700 2 8.63263400 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- p-f potential ----- + 72.27689700 2 10.24179000 + 144.59108300 2 8.92417600 + 4.75869300 2 6.58134200 + 9.94062100 2 6.25540300 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- d-f potential ----- + 35.84850700 2 7.75433600 + 53.72434200 2 7.72028100 + 10.11525600 2 4.97026400 + 14.83373100 2 4.56378900 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +BI-ECP GEN 60 3 +2 ----- f-ul potential ----- + 13.71338300 2 4.21454600 + 18.19430800 2 4.13340000 +4 ----- s-f potential ----- + 283.26422700 2 13.04309000 + 62.47195900 2 8.22168200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- p-f potential ----- + 72.00149900 2 10.46777700 + 144.00227700 2 9.11890100 + 5.00794500 2 6.75479100 + 9.99155000 2 6.25259200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- d-f potential ----- + 36.39625900 2 8.08147400 + 54.59766400 2 7.89059500 + 9.98429400 2 4.95555600 + 14.98148500 2 4.70455900 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +PO-ECP GEN 60 3 +4 ----- f-ul potential ----- + 17.42829500 2 5.01327000 + 23.38035300 2 4.98464000 + 0.16339200 2 1.32676000 + 0.32456600 2 1.52875800 +6 ----- s-f potential ----- + 283.24470600 2 13.27722700 + 62.39646100 2 8.39951800 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- p-f potential ----- + 71.99171600 2 10.66568200 + 143.97187100 2 9.28375300 + 4.94961500 2 6.87274900 + 9.74049900 2 6.32615000 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- d-f potential ----- + 36.37838300 2 8.21486600 + 54.56271500 2 8.00869600 + 9.88949900 2 5.05522700 + 14.69387700 2 4.78255300 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +AT-ECP GEN 60 3 +4 ----- f-ul potential ----- + 19.87019800 2 5.81216300 + 26.41645200 2 5.75371500 + 0.99497000 2 2.51347200 + 1.49070100 2 2.53626100 +7 ----- s-f potential ----- + 49.95715800 2 30.20083200 + 283.21037100 2 13.61230600 + 62.28105200 2 8.52934000 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- p-f potential ----- + 71.98237100 2 10.85406500 + 143.90353200 2 9.46822900 + 4.87175900 2 7.03111400 + 8.98305900 2 6.14385800 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- d-f potential ----- + 36.36323700 2 8.31351500 + 54.54897000 2 7.99896500 + 9.77628500 2 5.17996600 + 14.26475500 2 4.94222600 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +RN-ECP GEN 60 3 +4 ----- f-ul potential ----- + 21.79729000 2 6.34857100 + 28.94680500 2 6.29594900 + 1.44736500 2 2.88211800 + 2.17796400 2 2.90804800 +7 ----- s-f potential ----- + 49.96555100 2 30.15124200 + 283.07000000 2 14.52124100 + 62.00287000 2 8.05203800 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- p-f potential ----- + 71.96911900 2 11.00994200 + 143.86055900 2 9.61762500 + 4.71476100 2 7.33600800 + 9.01306500 2 6.40625300 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- d-f potential ----- + 36.36836500 2 8.36922000 + 54.55176100 2 8.11697500 + 9.63448700 2 5.35365600 + 14.38790200 2 5.09721200 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +$END diff --git a/data/basis/def2-sv_p b/data/basis/def2-sv_p index d7d2dce4..dfdd56c0 100644 --- a/data/basis/def2-sv_p +++ b/data/basis/def2-sv_p @@ -1,2304 +1,4189 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: def2-SV(P) +! Description: def2-SV(P) +! Role: orbital +! Version: 1 (Data from Turbomole 7.3) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN S 3 - 1 13.0107010 0.19682158E-01 - 2 1.9622572 0.13796524 - 3 0.44453796 0.47831935 +1 13.0107010 0.19682158E-01 +2 1.9622572 0.13796524 +3 0.44453796 0.47831935 S 1 - 1 0.12194962 1.0000000 +1 0.12194962 1.0000000 HELIUM S 3 - 1 38.354936737 0.23814288905E-01 - 2 5.7689081479 0.15490906777 - 3 1.2399407035 0.46998096633 +1 38.354936737 0.23814288905E-01 +2 5.7689081479 0.15490906777 +3 1.2399407035 0.46998096633 S 1 - 1 0.29757815953 1.0000000 +1 0.29757815953 1.0000000 P 1 - 1 1.0000000 1.0000000 +1 1.0000000 1.0000000 LITHIUM S 5 - 1 266.27785516 0.64920150325E-02 - 2 40.069783447 0.47747863215E-01 - 3 9.0559944389 0.20268796111 - 4 2.4503009051 0.48606574817 - 5 0.72209571855 0.43626977955 +1 266.27785516 0.64920150325E-02 +2 40.069783447 0.47747863215E-01 +3 9.0559944389 0.20268796111 +4 2.4503009051 0.48606574817 +5 0.72209571855 0.43626977955 S 1 - 1 0.52810884721E-01 1.0000000 +1 0.52810884721E-01 1.0000000 S 1 - 1 0.20960948798E-01 1.0000000 +1 0.20960948798E-01 1.0000000 P 2 - 1 1.4500000 0.2586000 - 2 0.3000000 1.0000000 +1 1.4500000 0.2586000 +2 0.3000000 1.0000000 P 1 - 1 0.0820000 1.0000000 +1 0.0820000 1.0000000 BERYLLIUM S 5 - 1 515.18616125 0.55615307983E-02 - 2 77.511037595 0.41190068062E-01 - 3 17.552481693 0.17913378108 - 4 4.8028940596 0.44736716455 - 5 1.4516214316 0.42009581920 +1 515.18616125 0.55615307983E-02 +2 77.511037595 0.41190068062E-01 +3 17.552481693 0.17913378108 +4 4.8028940596 0.44736716455 +5 1.4516214316 0.42009581920 S 1 - 1 0.13281633620 1.0000000 +1 0.13281633620 1.0000000 S 1 - 1 0.45837372213E-01 1.0000000 +1 0.45837372213E-01 1.0000000 P 3 - 1 3.6316917145 -0.29033998305E-01 - 2 0.71695694366 -0.16877854032 - 3 0.19541932860 -0.51403419628 +1 3.6316917145 -0.29033998305E-01 +2 0.71695694366 -0.16877854032 +3 0.19541932860 -0.51403419628 P 1 - 1 0.60515465890E-01 1.0000000 +1 0.60515465890E-01 1.0000000 BORON S 5 - 1 839.31830086 -0.55929201074E-02 - 2 126.26464843 -0.41565520771E-01 - 3 28.620600763 -0.18299816983 - 4 7.8793722710 -0.46540391866 - 5 2.4088857172 -0.44173884791 +1 839.31830086 -0.55929201074E-02 +2 126.26464843 -0.41565520771E-01 +3 28.620600763 -0.18299816983 +4 7.8793722710 -0.46540391866 +5 2.4088857172 -0.44173884791 S 1 - 1 0.25105109036 1.0000000 +1 0.25105109036 1.0000000 S 1 - 1 0.83648866069E-01 1.0000000 +1 0.83648866069E-01 1.0000000 P 3 - 1 6.0332223619 -0.35603672456E-01 - 2 1.2499157866 -0.19895775769 - 3 0.33871676350 -0.50850202618 +1 6.0332223619 -0.35603672456E-01 +2 1.2499157866 -0.19895775769 +3 0.33871676350 -0.50850202618 P 1 - 1 0.96415632351E-01 1.0000000 +1 0.96415632351E-01 1.0000000 D 1 - 1 0.5000000 1.0000000 +1 0.5000000 1.0000000 CARBON S 5 - 1 1238.4016938 0.54568832082E-02 - 2 186.29004992 0.40638409211E-01 - 3 42.251176346 0.18025593888 - 4 11.676557932 0.46315121755 - 5 3.5930506482 0.44087173314 +1 1238.4016938 0.54568832082E-02 +2 186.29004992 0.40638409211E-01 +3 42.251176346 0.18025593888 +4 11.676557932 0.46315121755 +5 3.5930506482 0.44087173314 S 1 - 1 0.40245147363 1.0000000 +1 0.40245147363 1.0000000 S 1 - 1 0.13090182668 1.0000000 +1 0.13090182668 1.0000000 P 3 - 1 9.4680970621 0.38387871728E-01 - 2 2.0103545142 0.21117025112 - 3 0.54771004707 0.51328172114 +1 9.4680970621 0.38387871728E-01 +2 2.0103545142 0.21117025112 +3 0.54771004707 0.51328172114 P 1 - 1 0.15268613795 1.0000000 +1 0.15268613795 1.0000000 D 1 - 1 0.8000000 1.0000000 +1 0.8000000 1.0000000 NITROGEN S 5 - 1 1712.8415853 -0.53934125305E-02 - 2 257.64812677 -0.40221581118E-01 - 3 58.458245853 -0.17931144990 - 4 16.198367905 -0.46376317823 - 5 5.0052600809 -0.44171422662 +1 1712.8415853 -0.53934125305E-02 +2 257.64812677 -0.40221581118E-01 +3 58.458245853 -0.17931144990 +4 16.198367905 -0.46376317823 +5 5.0052600809 -0.44171422662 S 1 - 1 0.58731856571 1.0000000 +1 0.58731856571 1.0000000 S 1 - 1 0.18764592253 1.0000000 +1 0.18764592253 1.0000000 P 3 - 1 13.571470233 -0.40072398852E-01 - 2 2.9257372874 -0.21807045028 - 3 0.79927750754 -0.51294466049 +1 13.571470233 -0.40072398852E-01 +2 2.9257372874 -0.21807045028 +3 0.79927750754 -0.51294466049 P 1 - 1 0.21954348034 1.0000000 +1 0.21954348034 1.0000000 D 1 - 1 1.0000000 1.0000000 +1 1.0000000 1.0000000 OXYGEN S 5 - 1 2266.1767785 -0.53431809926E-02 - 2 340.87010191 -0.39890039230E-01 - 3 77.363135167 -0.17853911985 - 4 21.479644940 -0.46427684959 - 5 6.6589433124 -0.44309745172 +1 2266.1767785 -0.53431809926E-02 +2 340.87010191 -0.39890039230E-01 +3 77.363135167 -0.17853911985 +4 21.479644940 -0.46427684959 +5 6.6589433124 -0.44309745172 S 1 - 1 0.80975975668 1.0000000 +1 0.80975975668 1.0000000 S 1 - 1 0.25530772234 1.0000000 +1 0.25530772234 1.0000000 P 3 - 1 17.721504317 0.43394573193E-01 - 2 3.8635505440 0.23094120765 - 3 1.0480920883 0.51375311064 +1 17.721504317 0.43394573193E-01 +2 3.8635505440 0.23094120765 +3 1.0480920883 0.51375311064 P 1 - 1 0.27641544411 1.0000000 +1 0.27641544411 1.0000000 D 1 - 1 1.2000000 1.0000000 +1 1.2000000 1.0000000 FLUORINE S 5 - 1 2894.8325990 -0.53408255515E-02 - 2 435.41939120 -0.39904258866E-01 - 3 98.843328866 -0.17912768038 - 4 27.485198001 -0.46758090825 - 5 8.5405498171 -0.44653131020 +1 2894.8325990 -0.53408255515E-02 +2 435.41939120 -0.39904258866E-01 +3 98.843328866 -0.17912768038 +4 27.485198001 -0.46758090825 +5 8.5405498171 -0.44653131020 S 1 - 1 1.0654578038 1.0000000 +1 1.0654578038 1.0000000 S 1 - 1 0.33247346748 1.0000000 +1 0.33247346748 1.0000000 P 3 - 1 22.696633924 -0.45212874436E-01 - 2 4.9872339257 -0.23754317067 - 3 1.3491613954 -0.51287353587 +1 22.696633924 -0.45212874436E-01 +2 4.9872339257 -0.23754317067 +3 1.3491613954 -0.51287353587 P 1 - 1 0.34829881977 1.0000000 +1 0.34829881977 1.0000000 D 1 - 1 1.4000000 1.0000000 +1 1.4000000 1.0000000 NEON S 5 - 1 3598.9736625 -0.53259297003E-02 - 2 541.32073112 -0.39817417969E-01 - 3 122.90450062 -0.17914358188 - 4 34.216617022 -0.46893582977 - 5 10.650584124 -0.44782537577 +1 3598.9736625 -0.53259297003E-02 +2 541.32073112 -0.39817417969E-01 +3 122.90450062 -0.17914358188 +4 34.216617022 -0.46893582977 +5 10.650584124 -0.44782537577 S 1 - 1 1.3545953960 1.0000000 +1 1.3545953960 1.0000000 S 1 - 1 0.41919362639 1.0000000 +1 0.41919362639 1.0000000 P 3 - 1 28.424053785 -0.46031944795E-01 - 2 6.2822510953 -0.23993183041 - 3 1.6978715079 -0.50871724964 +1 28.424053785 -0.46031944795E-01 +2 6.2822510953 -0.23993183041 +3 1.6978715079 -0.50871724964 P 1 - 1 0.43300700172 1.0000000 +1 0.43300700172 1.0000000 D 1 - 1 1.8880000 1.0000000 +1 1.8880000 1.0000000 SODIUM S 5 - 1 4098.2003908 -0.58535911879E-02 - 2 616.49374031 -0.43647161872E-01 - 3 139.96644001 -0.19431465884 - 4 39.073441051 -0.48685065731 - 5 11.929847205 -0.41881705137 +1 4098.2003908 -0.58535911879E-02 +2 616.49374031 -0.43647161872E-01 +3 139.96644001 -0.19431465884 +4 39.073441051 -0.48685065731 +5 11.929847205 -0.41881705137 S 3 - 1 20.659966030 0.85949689854E-01 - 2 1.9838860978 -0.56359144041 - 3 0.64836323942 -0.51954009048 +1 20.659966030 0.85949689854E-01 +2 1.9838860978 -0.56359144041 +3 0.64836323942 -0.51954009048 S 1 - 1 0.52443967404E-01 1.0000000 +1 0.52443967404E-01 1.0000000 S 1 - 1 0.28048160742E-01 1.0000000 +1 0.28048160742E-01 1.0000000 P 5 - 1 75.401862017 0.154353625324E-01 - 2 17.274818978 0.997382931840E-01 - 3 5.1842347425 0.312095939659 - 4 1.6601211973 0.492956748074 - 5 0.51232528958 0.324203983180 +1 75.401862017 0.154353625324E-01 +2 17.274818978 0.997382931840E-01 +3 5.1842347425 0.312095939659 +4 1.6601211973 0.492956748074 +5 0.51232528958 0.324203983180 P 1 - 1 0.0520000 1.0000000 +1 0.0520000 1.0000000 D 1 - 1 0.1310000 1.0000000 +1 0.1310000 1.0000000 MAGNESIUM S 5 - 1 4953.8339196 -0.57778967498E-02 - 2 745.18044154 -0.43124761082E-01 - 3 169.21604972 -0.19268216987 - 4 47.300672019 -0.48641439116 - 5 14.461336973 -0.42550894077 +1 4953.8339196 -0.57778967498E-02 +2 745.18044154 -0.43124761082E-01 +3 169.21604972 -0.19268216987 +4 47.300672019 -0.48641439116 +5 14.461336973 -0.42550894077 S 3 - 1 24.768174789 0.87956969984E-01 - 2 2.4940945349 -0.55165058128 - 3 0.87807584533 -0.53443294833 +1 24.768174789 0.87956969984E-01 +2 2.4940945349 -0.55165058128 +3 0.87807584533 -0.53443294833 S 1 - 1 0.87212782497E-01 1.0000000 +1 0.87212782497E-01 1.0000000 S 1 - 1 0.33599293780E-01 1.0000000 +1 0.33599293780E-01 1.0000000 P 5 - 1 98.053010494 -0.14480564601E-01 - 2 22.586932277 -0.95495750787E-01 - 3 6.8391509842 -0.30787672651 - 4 2.2332843818 -0.49936292886 - 5 0.71606599387 -0.31503476213 +1 98.053010494 -0.14480564601E-01 +2 22.586932277 -0.95495750787E-01 +3 6.8391509842 -0.30787672651 +4 2.2332843818 -0.49936292886 +5 0.71606599387 -0.31503476213 P 1 - 1 0.18914796195 1.0000000 +1 0.18914796195 1.0000000 P 1 - 1 0.53768755187E-01 1.0000000 +1 0.53768755187E-01 1.0000000 D 1 - 1 0.1010000 1.0000000 +1 0.1010000 1.0000000 ALUMINUM S 5 - 1 5887.5727030 0.13483347987E-02 - 2 885.61225996 0.10071576809E-01 - 3 201.13604899 0.45132454056E-01 - 4 56.284974674 0.11461268043 - 5 17.229551243 0.10159608943 +1 5887.5727030 0.13483347987E-02 +2 885.61225996 0.10071576809E-01 +3 201.13604899 0.45132454056E-01 +4 56.284974674 0.11461268043 +5 17.229551243 0.10159608943 S 3 - 1 29.340249922 0.69347454208E-01 - 2 3.0439630420 -0.42528117679 - 3 1.1285539518 -0.41449832210 +1 29.340249922 0.69347454208E-01 +2 3.0439630420 -0.42528117679 +3 1.1285539518 -0.41449832210 S 1 - 1 0.14234175160 1.0000000 +1 0.14234175160 1.0000000 S 1 - 1 0.54400192313E-01 1.0000000 +1 0.54400192313E-01 1.0000000 P 5 - 1 145.11918809 0.63963373134E-02 - 2 33.717894833 0.44189359965E-01 - 3 10.369863083 0.15581575993 - 4 3.5135616036 0.28635286951 - 5 1.1980050273 0.22921423248 +1 145.11918809 0.63963373134E-02 +2 33.717894833 0.44189359965E-01 +3 10.369863083 0.15581575993 +4 3.5135616036 0.28635286951 +5 1.1980050273 0.22921423248 P 1 - 1 0.26583005913 1.0000000 +1 0.26583005913 1.0000000 P 1 - 1 0.71003361994E-01 1.0000000 +1 0.71003361994E-01 1.0000000 D 1 - 1 0.3000000 1.0000000 +1 0.3000000 1.0000000 SILICON S 5 - 1 6903.7118686 0.13373962995E-02 - 2 1038.4346419 0.99966546241E-02 - 3 235.87581480 0.44910165101E-01 - 4 66.069385169 0.11463638540 - 5 20.247945761 0.10280063858 +1 6903.7118686 0.13373962995E-02 +2 1038.4346419 0.99966546241E-02 +3 235.87581480 0.44910165101E-01 +4 66.069385169 0.11463638540 +5 20.247945761 0.10280063858 S 3 - 1 34.353481730 0.70837285010E-01 - 2 3.6370788192 -0.43028836252 - 3 1.4002048599 -0.41382774969 +1 34.353481730 0.70837285010E-01 +2 3.6370788192 -0.43028836252 +3 1.4002048599 -0.41382774969 S 1 - 1 0.20484414805 1.0000000 +1 0.20484414805 1.0000000 S 1 - 1 0.77994095468E-01 1.0000000 +1 0.77994095468E-01 1.0000000 P 5 - 1 179.83907373 0.61916656462E-02 - 2 41.907258846 0.43399431982E-01 - 3 12.955294367 0.15632019351 - 4 4.4383267393 0.29419996982 - 5 1.5462247904 0.23536823814 +1 179.83907373 0.61916656462E-02 +2 41.907258846 0.43399431982E-01 +3 12.955294367 0.15632019351 +4 4.4383267393 0.29419996982 +5 1.5462247904 0.23536823814 P 1 - 1 0.35607612302 1.0000000 +1 0.35607612302 1.0000000 P 1 - 1 0.10008513762 1.0000000 +1 0.10008513762 1.0000000 D 1 - 1 0.3500000 1.0000000 +1 0.3500000 1.0000000 PHOSPHORUS S 5 - 1 8002.4795106 0.57503489302E-02 - 2 1203.6813590 0.43007628959E-01 - 3 273.44227031 0.19363986252 - 4 76.655541517 0.49651693399 - 5 23.516927435 0.44983262479 +1 8002.4795106 0.57503489302E-02 +2 1203.6813590 0.43007628959E-01 +3 273.44227031 0.19363986252 +4 76.655541517 0.49651693399 +5 23.516927435 0.44983262479 S 3 - 1 39.791683439 0.95188129789E-01 - 2 4.2770343323 -0.57649840368 - 3 1.6940256888 -0.54239583865 +1 39.791683439 0.95188129789E-01 +2 4.2770343323 -0.57649840368 +3 1.6940256888 -0.54239583865 S 1 - 1 0.27567674644 1.0000000 +1 0.27567674644 1.0000000 S 1 - 1 0.10495590099 1.0000000 +1 0.10495590099 1.0000000 P 5 - 1 219.50755823 0.92100565257E-02 - 2 51.274155030 0.65409765745E-01 - 3 15.921595892 0.24033730279 - 4 5.5069913481 0.46318321788 - 5 1.9537719426 0.37392563382 +1 219.50755823 0.92100565257E-02 +2 51.274155030 0.65409765745E-01 +3 15.921595892 0.24033730279 +4 5.5069913481 0.46318321788 +5 1.9537719426 0.37392563382 P 1 - 1 0.47803397932 1.0000000 +1 0.47803397932 1.0000000 P 1 - 1 0.13657952621 1.0000000 +1 0.13657952621 1.0000000 D 1 - 1 0.4500000 1.0000000 +1 0.4500000 1.0000000 SULFUR S 5 - 1 9184.9303010 -0.22294387756E-02 - 2 1381.5105503 -0.16683029937E-01 - 3 313.87147580 -0.75262436116E-01 - 4 88.053870623 -0.19376827038 - 5 27.039914905 -0.17718020803 +1 9184.9303010 -0.22294387756E-02 +2 1381.5105503 -0.16683029937E-01 +3 313.87147580 -0.75262436116E-01 +4 88.053870623 -0.19376827038 +5 27.039914905 -0.17718020803 S 3 - 1 45.648731303 -0.10736062573 - 2 4.9664522326 0.65066293018 - 3 2.0116242047 0.59712155354 +1 45.648731303 -0.10736062573 +2 4.9664522326 0.65066293018 +3 2.0116242047 0.59712155354 S 1 - 1 0.35661077013 1.0000000 +1 0.35661077013 1.0000000 S 1 - 1 0.13507221477 1.0000000 +1 0.13507221477 1.0000000 P 5 - 1 261.98233439 -0.92729929822E-02 - 2 61.306894736 -0.66547669241E-01 - 3 19.103729887 -0.24828595903 - 4 6.6567720378 -0.48703847402 - 5 2.3959635161 -0.39337850312 +1 261.98233439 -0.92729929822E-02 +2 61.306894736 -0.66547669241E-01 +3 19.103729887 -0.24828595903 +4 6.6567720378 -0.48703847402 +5 2.3959635161 -0.39337850312 P 1 - 1 0.61776161679 1.0000000 +1 0.61776161679 1.0000000 P 1 - 1 0.16993376871 1.0000000 +1 0.16993376871 1.0000000 D 1 - 1 0.5500000 1.0000000 +1 0.5500000 1.0000000 CHLORINE S 5 - 1 10449.8275660 0.19708362484E-02 - 2 1571.7365221 0.14754727977E-01 - 3 357.12065523 0.66679112875E-01 - 4 100.25185935 0.17228924084 - 5 30.812727554 0.15883786100 +1 10449.8275660 0.19708362484E-02 +2 1571.7365221 0.14754727977E-01 +3 357.12065523 0.66679112875E-01 +4 100.25185935 0.17228924084 +5 30.812727554 0.15883786100 S 3 - 1 51.923789434 -0.10009298909 - 2 5.7045760975 0.60841752753 - 3 2.3508376809 0.54352153355 +1 51.923789434 -0.10009298909 +2 5.7045760975 0.60841752753 +3 2.3508376809 0.54352153355 S 1 - 1 0.44605124672 1.0000000 +1 0.44605124672 1.0000000 S 1 - 1 0.16848856190 1.0000000 +1 0.16848856190 1.0000000 P 5 - 1 307.66790569 -0.87801484118E-02 - 2 72.102015515 -0.63563355471E-01 - 3 22.532680262 -0.24016428276 - 4 7.8991765444 -0.47798866557 - 5 2.8767268321 -0.38515850005 +1 307.66790569 -0.87801484118E-02 +2 72.102015515 -0.63563355471E-01 +3 22.532680262 -0.24016428276 +4 7.8991765444 -0.47798866557 +5 2.8767268321 -0.38515850005 P 1 - 1 0.77459363955 1.0000000 +1 0.77459363955 1.0000000 P 1 - 1 0.21037699698 1.0000000 +1 0.21037699698 1.0000000 D 1 - 1 0.6500000 1.0000000 +1 0.6500000 1.0000000 ARGON S 5 - 1 11797.1197650 0.20214479973E-02 - 2 1774.3522753 0.15139852688E-01 - 3 403.18875733 0.68525400873E-01 - 4 113.24933999 0.17762929207 - 5 34.835298193 0.16496495001 +1 11797.1197650 0.20214479973E-02 +2 1774.3522753 0.15139852688E-01 +3 403.18875733 0.68525400873E-01 +4 113.24933999 0.17762929207 +5 34.835298193 0.16496495001 S 3 - 1 58.614775042 -0.10343394000 - 2 6.4922045078 0.63133365899 - 3 2.7117014403 0.54887572301 +1 58.614775042 -0.10343394000 +2 6.4922045078 0.63133365899 +3 2.7117014403 0.54887572301 S 1 - 1 0.54412974538 1.0000000 +1 0.54412974538 1.0000000 S 1 - 1 0.20517411136 1.0000000 +1 0.20517411136 1.0000000 P 5 - 1 356.28707256 -0.87321783271E-02 - 2 83.593132866 -0.63680317444E-01 - 3 26.186704029 -0.24311906886 - 4 9.2257275925 -0.48956069653 - 5 3.3922754954 -0.39229190040 +1 356.28707256 -0.87321783271E-02 +2 83.593132866 -0.63680317444E-01 +3 26.186704029 -0.24311906886 +4 9.2257275925 -0.48956069653 +5 3.3922754954 -0.39229190040 P 1 - 1 0.94740534010 1.0000000 +1 0.94740534010 1.0000000 P 1 - 1 0.25659135062 1.0000000 +1 0.25659135062 1.0000000 D 1 - 1 0.6960000 1.0000000 +1 0.6960000 1.0000000 POTASSIUM S 6 - 1 31478.7467640 0.39838653994E-02 - 2 4726.8876066 0.30501759762E-01 - 3 1075.4345353 0.15073752622 - 4 303.39811023 0.51912939801 - 5 98.327112831 1.0366957005 - 6 33.636222177 0.76398963199 +1 31478.7467640 0.39838653994E-02 +2 4726.8876066 0.30501759762E-01 +3 1075.4345353 0.15073752622 +4 303.39811023 0.51912939801 +5 98.327112831 1.0366957005 +6 33.636222177 0.76398963199 S 3 - 1 65.639209962 -0.28242617106 - 2 7.3162592218 1.6914935860 - 3 2.8902580135 1.2965331953 +1 65.639209962 -0.28242617106 +2 7.3162592218 1.6914935860 +3 2.8902580135 1.2965331953 S 3 - 1 4.5459748965 -0.76343555273E-02 - 2 0.70404124062 0.25635718960E-01 - 3 0.28266888959 0.16606859208E-01 +1 4.5459748965 -0.76343555273E-02 +2 0.70404124062 0.25635718960E-01 +3 0.28266888959 0.16606859208E-01 S 1 - 1 0.29058164020E-01 1.0000000 +1 0.29058164020E-01 1.0000000 S 1 - 1 0.12111638157E-01 1.0000000 +1 0.12111638157E-01 1.0000000 P 5 - 1 361.22492154 0.20906479823E-01 - 2 84.670222166 0.15043641740 - 3 26.469088236 0.55440061077 - 4 9.2658077615 1.0409009991 - 5 3.3423388293 0.67825341194 +1 361.22492154 0.20906479823E-01 +2 84.670222166 0.15043641740 +3 26.469088236 0.55440061077 +4 9.2658077615 1.0409009991 +5 3.3423388293 0.67825341194 P 3 - 1 1.5100876104 0.75248191146 - 2 0.56568375163 1.3708585031 - 3 0.20817008495 0.66047633079 +1 1.5100876104 0.75248191146 +2 0.56568375163 1.3708585031 +3 0.20817008495 0.66047633079 P 1 - 1 0.0417370 1.0000000 +1 0.0417370 1.0000000 D 1 - 1 0.3530000 1.0000000 +1 0.3530000 1.0000000 D 1 - 1 0.0980000 1.0000000 +1 0.0980000 1.0000000 CALCIUM S 6 - 1 35138.7139290 0.39482520740E-02 - 2 5276.4111348 0.30234243552E-01 - 3 1200.4692589 0.14952019681 - 4 338.71810542 0.51597345713 - 5 109.85385922 1.0339510296 - 6 37.608880299 0.76937933526 +1 35138.7139290 0.39482520740E-02 +2 5276.4111348 0.30234243552E-01 +3 1200.4692589 0.14952019681 +4 338.71810542 0.51597345713 +5 109.85385922 1.0339510296 +6 37.608880299 0.76937933526 S 3 - 1 73.107977555 -0.28268525011 - 2 8.2407705688 1.6796092142 - 3 3.2959812993 1.2803766016 +1 73.107977555 -0.28268525011 +2 8.2407705688 1.6796092142 +3 3.2959812993 1.2803766016 S 3 - 1 5.2341800914 -0.76868604561E-02 - 2 0.84187220515 0.25382375978E-01 - 3 0.36510294029 0.16512171511E-01 +1 5.2341800914 -0.76868604561E-02 +2 0.84187220515 0.25382375978E-01 +3 0.36510294029 0.16512171511E-01 S 1 - 1 0.51222402884E-01 1.0000000 +1 0.51222402884E-01 1.0000000 S 1 - 1 0.19825111408E-01 1.0000000 +1 0.19825111408E-01 1.0000000 P 5 - 1 413.11313893 0.20327135354E-01 - 2 96.935786224 0.14730276362 - 3 30.372154659 0.54887167322 - 4 10.684776830 1.0440659818 - 5 3.8821258350 0.68653490684 +1 413.11313893 0.20327135354E-01 +2 96.935786224 0.14730276362 +3 30.372154659 0.54887167322 +4 10.684776830 1.0440659818 +5 3.8821258350 0.68653490684 P 3 - 1 1.7993016295 0.75410246871 - 2 0.69189056530 1.3409296599 - 3 0.26364024096 0.56391989435 +1 1.7993016295 0.75410246871 +2 0.69189056530 1.3409296599 +3 0.26364024096 0.56391989435 P 1 - 1 0.0749790 1.0000000 +1 0.0749790 1.0000000 D 3 - 1 5.4979093879 0.73770011433E-01 - 2 1.3177128032 0.26052853169 - 3 0.32188682649 0.45233836380 +1 5.4979093879 0.73770011433E-01 +2 1.3177128032 0.26052853169 +3 0.32188682649 0.45233836380 D 1 - 1 0.70528614919E-01 1.0000000 +1 0.70528614919E-01 1.0000000 SCANDIUM S 6 - 1 38956.0818040 0.39293205858E-02 - 2 5849.5733637 0.30093221229E-01 - 3 1330.8813154 0.14890370950 - 4 375.55534165 0.51464282906 - 5 121.87261370 1.0337708070 - 6 41.760243729 0.77436851627 +1 38956.0818040 0.39293205858E-02 +2 5849.5733637 0.30093221229E-01 +3 1330.8813154 0.14890370950 +4 375.55534165 0.51464282906 +5 121.87261370 1.0337708070 +6 41.760243729 0.77436851627 S 3 - 1 81.060633953 -0.28318552316 - 2 9.2059823972 1.6770806984 - 3 3.7063215732 1.2594733678 +1 81.060633953 -0.28318552316 +2 9.2059823972 1.6770806984 +3 3.7063215732 1.2594733678 S 3 - 1 5.9888909988 -0.77821367493E-02 - 2 0.97363432378 0.25499692745E-01 - 3 0.42041019223 0.16191560820E-01 +1 5.9888909988 -0.77821367493E-02 +2 0.97363432378 0.25499692745E-01 +3 0.42041019223 0.16191560820E-01 S 1 - 1 0.59440551913E-01 1.0000000 +1 0.59440551913E-01 1.0000000 S 1 - 1 0.22897806303E-01 1.0000000 +1 0.22897806303E-01 1.0000000 P 5 - 1 466.31481262 0.19984300385E-01 - 2 109.51217097 0.14561043072 - 3 34.375921827 0.54687466223 - 4 12.142096955 1.0479006012 - 5 4.4336767669 0.68894890327 +1 466.31481262 0.19984300385E-01 +2 109.51217097 0.14561043072 +3 34.375921827 0.54687466223 +4 12.142096955 1.0479006012 +5 4.4336767669 0.68894890327 P 3 - 1 2.0971291866 0.75619214724 - 2 0.80977606956 1.3178212235 - 3 0.30834046588 0.54312268173 +1 2.0971291866 0.75619214724 +2 0.80977606956 1.3178212235 +3 0.30834046588 0.54312268173 P 1 - 1 0.0897480 1.0000000 +1 0.0897480 1.0000000 D 4 - 1 19.240334928 0.27039082144E-01 - 2 5.1178995899 0.13803684743 - 3 1.6554278827 0.34869086403 - 4 0.54016355610 0.48594185717 +1 19.240334928 0.27039082144E-01 +2 5.1178995899 0.13803684743 +3 1.6554278827 0.34869086403 +4 0.54016355610 0.48594185717 D 1 - 1 0.16211214518 1.0000000 +1 0.16211214518 .34374449689 TITANIUM S 6 - 1 42961.5121850 0.39127635355E-02 - 2 6450.9759169 0.29969820489E-01 - 3 1467.7210915 0.14836352707 - 4 414.20997355 0.51347285324 - 5 134.48715840 1.0335365483 - 6 46.122209796 0.77854233930 +1 42961.5121850 0.39127635355E-02 +2 6450.9759169 0.29969820489E-01 +3 1467.7210915 0.14836352707 +4 414.20997355 0.51347285324 +5 134.48715840 1.0335365483 +6 46.122209796 0.77854233930 S 3 - 1 89.447762543 -0.28385401259 - 2 10.223346060 1.6772785333 - 3 4.1353774271 1.2411928456 +1 89.447762543 -0.28385401259 +2 10.223346060 1.6772785333 +3 4.1353774271 1.2411928456 S 3 - 1 6.7896181452 -0.78399994518E-02 - 2 1.1106730691 0.25495493019E-01 - 3 0.47565975578 0.16061172892E-01 +1 6.7896181452 -0.78399994518E-02 +2 1.1106730691 0.25495493019E-01 +3 0.47565975578 0.16061172892E-01 S 1 - 1 0.65986956934E-01 1.0000000 +1 0.65986956934E-01 1.0000000 S 1 - 1 0.25210342250E-01 1.0000000 +1 0.25210342250E-01 1.0000000 P 5 - 1 522.03684782 0.19754179642E-01 - 2 122.68649489 0.14460677619 - 3 38.572903611 0.54669004165 - 4 13.672169319 1.0531647540 - 5 5.0118529359 0.69111213363 +1 522.03684782 0.19754179642E-01 +2 122.68649489 0.14460677619 +3 38.572903611 0.54669004165 +4 13.672169319 1.0531647540 +5 5.0118529359 0.69111213363 P 3 - 1 2.4131928282 0.75803437136 - 2 0.93252270050 1.3036241399 - 3 0.35429058390 0.53638653300 +1 2.4131928282 0.75803437136 +2 0.93252270050 1.3036241399 +3 0.35429058390 0.53638653300 P 1 - 1 0.1015610 1.0000000 +1 0.1015610 1.0000000 D 4 - 1 23.465125957 0.26536380115E-01 - 2 6.3332593832 0.13796453963 - 3 2.0766489946 0.35312644228 - 4 0.69027361954 0.48647124166 +1 23.465125957 0.26536380115E-01 +2 6.3332593832 0.13796453963 +3 2.0766489946 0.35312644228 +4 0.69027361954 0.48647124166 D 1 - 1 0.21088738554 1.0000000 +1 0.21088738554 .33026314258 VANADIUM S 6 - 1 47160.3760600 0.14498688908E-02 - 2 7081.4110871 0.11106435251E-01 - 3 1611.1621223 0.55005423585E-01 - 4 454.72940551 0.19060252591 - 5 147.71321208 0.38435022957 - 6 50.699538950 0.29095546792 +1 47160.3760600 0.14498688908E-02 +2 7081.4110871 0.11106435251E-01 +3 1611.1621223 0.55005423585E-01 +4 454.72940551 0.19060252591 +5 147.71321208 0.38435022957 +6 50.699538950 0.29095546792 S 3 - 1 98.262492669 -0.10942337856 - 2 11.294293099 0.64539490399 - 3 4.5853360105 0.47117880777 +1 98.262492669 -0.10942337856 +2 11.294293099 0.64539490399 +3 4.5853360105 0.47117880777 S 3 - 1 7.6359689588 -0.22454949054 - 2 1.2539836689 0.72594852764 - 3 0.53271935387 0.45560582748 +1 7.6359689588 -0.22454949054 +2 1.2539836689 0.72594852764 +3 0.53271935387 0.45560582748 S 1 - 1 0.72246239566E-01 1.0000000 +1 0.72246239566E-01 1.0000000 S 1 - 1 0.27358087448E-01 1.0000000 +1 0.27358087448E-01 1.0000000 P 5 - 1 580.55044988 0.97315110917E-02 - 2 136.52341127 0.71531241137E-01 - 3 42.983958820 0.27197688414 - 4 15.282798763 0.52618988893 - 5 5.6202495154 0.34452533498 +1 580.55044988 0.97315110917E-02 +2 136.52341127 0.71531241137E-01 +3 42.983958820 0.27197688414 +4 15.282798763 0.52618988893 +5 5.6202495154 0.34452533498 P 3 - 1 2.7485386415 0.34040396496 - 2 1.0618550073 0.57983996120 - 3 0.40235518645 0.23911643083 +1 2.7485386415 0.34040396496 +2 1.0618550073 0.57983996120 +3 0.40235518645 0.23911643083 P 1 - 1 0.1112480 1.0000000 +1 0.1112480 1.0000000 D 4 - 1 27.358434017 0.26641927050E-01 - 2 7.4540604253 0.13995311726 - 3 2.4633917847 0.35751066639 - 4 0.82480925277 0.48488354148 +1 27.358434017 0.26641927050E-01 +2 7.4540604253 0.13995311726 +3 2.4633917847 0.35751066639 +4 0.82480925277 0.48488354148 D 1 - 1 0.25257904742 1.0000000 +1 0.25257904742 .32332844995 CHROMIUM S 6 - 1 51528.0863490 0.14405823106E-02 - 2 7737.2103487 0.11036202287E-01 - 3 1760.3748470 0.54676651806E-01 - 4 496.87706544 0.18965038103 - 5 161.46520598 0.38295412850 - 6 55.466352268 0.29090050668 +1 51528.0863490 0.14405823106E-02 +2 7737.2103487 0.11036202287E-01 +3 1760.3748470 0.54676651806E-01 +4 496.87706544 0.18965038103 +5 161.46520598 0.38295412850 +6 55.466352268 0.29090050668 S 3 - 1 107.54732999 -0.10932281100 - 2 12.408671897 0.64472599471 - 3 5.0423628826 0.46262712560 +1 107.54732999 -0.10932281100 +2 12.408671897 0.64472599471 +3 5.0423628826 0.46262712560 S 3 - 1 8.5461640165 -0.22711013286 - 2 1.3900441221 0.73301527591 - 3 0.56066602876 0.44225565433 +1 8.5461640165 -0.22711013286 +2 1.3900441221 0.73301527591 +3 0.56066602876 0.44225565433 S 1 - 1 0.71483705972E-01 1.0000000 +1 0.71483705972E-01 1.0000000 S 1 - 1 0.28250687604E-01 1.0000000 +1 0.28250687604E-01 1.0000000 P 5 - 1 640.48536096 0.96126715203E-02 - 2 150.69711194 0.70889834655E-01 - 3 47.503755296 0.27065258990 - 4 16.934120165 0.52437343414 - 5 6.2409680590 0.34107994714 +1 640.48536096 0.96126715203E-02 +2 150.69711194 0.70889834655E-01 +3 47.503755296 0.27065258990 +4 16.934120165 0.52437343414 +5 6.2409680590 0.34107994714 P 3 - 1 3.0885463206 0.33973986903 - 2 1.1791047769 0.57272062927 - 3 0.43369774432 0.24582728206 +1 3.0885463206 0.33973986903 +2 1.1791047769 0.57272062927 +3 0.43369774432 0.24582728206 P 1 - 1 0.1206750 1.0000000 +1 0.1206750 1.0000000 D 4 - 1 27.559479426 0.30612488044E-01 - 2 7.4687020327 0.15593270944 - 3 2.4345903574 0.36984421276 - 4 0.78244754808 0.47071118077 +1 27.559479426 0.30612488044E-01 +2 7.4687020327 0.15593270944 +3 2.4345903574 0.36984421276 +4 0.78244754808 0.47071118077 D 1 - 1 0.21995774311 1.0000000 +1 0.21995774311 .33941649889 MANGANESE S 6 - 1 56137.0090370 0.14321304702E-02 - 2 8429.2063943 0.10972509162E-01 - 3 1917.8277233 0.54382468712E-01 - 4 541.36230198 0.18884335129 - 5 176.00069142 0.38198025054 - 6 60.500477010 0.29156772596 +1 56137.0090370 0.14321304702E-02 +2 8429.2063943 0.10972509162E-01 +3 1917.8277233 0.54382468712E-01 +4 541.36230198 0.18884335129 +5 176.00069142 0.38198025054 +6 60.500477010 0.29156772596 S 3 - 1 117.17282882 -0.10933661328 - 2 13.596973368 0.64305039431 - 3 5.5483996341 0.45848970584 +1 117.17282882 -0.10933661328 +2 13.596973368 0.64305039431 +3 5.5483996341 0.45848970584 S 3 - 1 9.4662853530 -0.22538977259 - 2 1.5595006070 0.72307758657 - 3 0.65230205868 0.45300721536 +1 9.4662853530 -0.22538977259 +2 1.5595006070 0.72307758657 +3 0.65230205868 0.45300721536 S 1 - 1 0.84003734475E-01 1.0000000 +1 0.84003734475E-01 1.0000000 S 1 - 1 0.31256098581E-01 1.0000000 +1 0.31256098581E-01 1.0000000 P 5 - 1 706.00497535 0.95055518167E-02 - 2 166.19728820 0.70356271142E-01 - 3 52.452061906 0.27005556982 - 4 18.746932862 0.52574344602 - 5 6.9282991622 0.34254033223 +1 706.00497535 0.95055518167E-02 +2 166.19728820 0.70356271142E-01 +3 52.452061906 0.27005556982 +4 18.746932862 0.52574344602 +5 6.9282991622 0.34254033223 P 3 - 1 3.4772204938 0.33994073736 - 2 1.3406906449 0.57203836254 - 3 0.50498803038 0.23847605831 +1 3.4772204938 0.33994073736 +2 1.3406906449 0.57203836254 +3 0.50498803038 0.23847605831 P 1 - 1 0.1276500 1.0000000 +1 0.1276500 1.0000000 D 4 - 1 35.423264935 0.26985304111E-01 - 2 9.7814221451 0.14383458648 - 3 3.2673488767 0.36418958377 - 4 1.1026472189 0.48152670661 +1 35.423264935 0.26985304111E-01 +2 9.7814221451 0.14383458648 +3 3.2673488767 0.36418958377 +4 1.1026472189 0.48152670661 D 1 - 1 0.33743205934 1.0000000 +1 0.33743205934 .31458754360 IRON S 6 - 1 60923.6406430 0.14302254466E-02 - 2 9147.8893982 0.10958790038E-01 - 3 2081.3505927 0.54332554248E-01 - 4 587.55977067 0.18884995009 - 5 191.09043990 0.38253069946 - 6 65.732730112 0.29308335984 +1 60923.6406430 0.14302254466E-02 +2 9147.8893982 0.10958790038E-01 +3 2081.3505927 0.54332554248E-01 +4 587.55977067 0.18884995009 +5 191.09043990 0.38253069946 +6 65.732730112 0.29308335984 S 3 - 1 127.25891928 -0.10964564925 - 2 14.830913010 0.64387631332 - 3 6.0653307408 0.45472347323 +1 127.25891928 -0.10964564925 +2 14.830913010 0.64387631332 +3 6.0653307408 0.45472347323 S 3 - 1 10.449943710 -0.22539639952 - 2 1.7245228003 0.72164398156 - 3 0.71772177325 0.44985492922 +1 10.449943710 -0.22539639952 +2 1.7245228003 0.72164398156 +3 0.71772177325 0.44985492922 S 1 - 1 0.91449828308E-01 1.0000000 +1 0.91449828308E-01 1.0000000 S 1 - 1 0.33706691021E-01 1.0000000 +1 0.33706691021E-01 1.0000000 P 5 - 1 773.43750995 0.94325735144E-02 - 2 182.15149714 0.70029620575E-01 - 3 57.547272758 0.26993651996 - 4 20.614988935 0.52700011047 - 5 7.6348557890 0.34284148028 +1 773.43750995 0.94325735144E-02 +2 182.15149714 0.70029620575E-01 +3 57.547272758 0.26993651996 +4 20.614988935 0.52700011047 +5 7.6348557890 0.34284148028 P 3 - 1 3.8719327990 0.33974402988 - 2 1.4924724132 0.56842594005 - 3 0.56061284958 0.23649365839 +1 3.8719327990 0.33974402988 +2 1.4924724132 0.56842594005 +3 0.56061284958 0.23649365839 P 1 - 1 0.1349150 1.0000000 +1 0.1349150 1.0000000 D 4 - 1 38.968133419 0.27879664382E-01 - 2 10.800067078 0.14858319982 - 3 3.6136457999 0.36905479496 - 4 1.2129967888 0.47745100883 +1 38.968133419 0.27879664382E-01 +2 10.800067078 0.14858319982 +3 3.6136457999 0.36905479496 +4 1.2129967888 0.47745100883 D 1 - 1 0.36524393170 1.0000000 +1 0.36524393170 .31418142304 COBALT S 6 - 1 65902.2082570 0.14284614936E-02 - 2 9895.3896027 0.10946072783E-01 - 3 2251.4305789 0.54285953890E-01 - 4 635.61097084 0.18885179079 - 5 206.78820681 0.38301634994 - 6 71.179242971 0.29443551266 +1 65902.2082570 0.14284614936E-02 +2 9895.3896027 0.10946072783E-01 +3 2251.4305789 0.54285953890E-01 +4 635.61097084 0.18885179079 +5 206.78820681 0.38301634994 +6 71.179242971 0.29443551266 S 3 - 1 137.77268040 -0.10990221736 - 2 16.118079243 0.64455537395 - 3 6.6030327710 0.45116787924 +1 137.77268040 -0.10990221736 +2 16.118079243 0.64455537395 +3 6.6030327710 0.45116787924 S 3 - 1 11.479915788 -0.22593846910 - 2 1.8956426324 0.72231409008 - 3 0.78466232067 0.44903812296 +1 11.479915788 -0.22593846910 +2 1.8956426324 0.72231409008 +3 0.78466232067 0.44903812296 S 1 - 1 0.98425774432E-01 1.0000000 +1 0.98425774432E-01 1.0000000 S 1 - 1 0.35945741932E-01 1.0000000 +1 0.35945741932E-01 1.0000000 P 5 - 1 843.64358575 0.93866097254E-02 - 2 198.76386994 0.69880208716E-01 - 3 62.854963098 0.27037070345 - 4 22.562842280 0.52904786880 - 5 8.3713209127 0.34357029579 +1 843.64358575 0.93866097254E-02 +2 198.76386994 0.69880208716E-01 +3 62.854963098 0.27037070345 +4 22.562842280 0.52904786880 +5 8.3713209127 0.34357029579 P 3 - 1 4.2858719800 0.34027999036 - 2 1.6508041817 0.56693392384 - 3 0.61834231096 0.23617979783 +1 4.2858719800 0.34027999036 +2 1.6508041817 0.56693392384 +3 0.61834231096 0.23617979783 P 1 - 1 0.1413080 1.0000000 +1 0.1413080 1.0000000 D 4 - 1 42.927867612 0.28487788365E-01 - 2 11.942533053 0.15206951283 - 3 4.0046495664 0.37310913999 - 4 1.3413193804 0.47549837676 +1 42.927867612 0.28487788365E-01 +2 11.942533053 0.15206951283 +3 4.0046495664 0.37310913999 +4 1.3413193804 0.47549837676 D 1 - 1 0.40015009743 1.0000000 +1 0.40015009743 .31346831424 NICKEL S 6 - 1 71074.8032110 0.14260386729E-02 - 2 10672.0209410 0.10928236994E-01 - 3 2428.1389007 0.54212626938E-01 - 4 685.53595148 0.18874768902 - 5 223.10072863 0.38324616985 - 6 76.842014042 0.29550637144 +1 71074.8032110 0.14260386729E-02 +2 10672.0209410 0.10928236994E-01 +3 2428.1389007 0.54212626938E-01 +4 685.53595148 0.18874768902 +5 223.10072863 0.38324616985 +6 76.842014042 0.29550637144 S 3 - 1 148.71122016 -0.11014443059 - 2 17.459154987 0.64521426988 - 3 7.1625280665 0.44797838103 +1 148.71122016 -0.11014443059 +2 17.459154987 0.64521426988 +3 7.1625280665 0.44797838103 S 3 - 1 12.556137125 -0.22645403224 - 2 2.0735740488 0.72320959286 - 3 0.85382640602 0.44868026476 +1 12.556137125 -0.22645403224 +2 2.0735740488 0.72320959286 +3 0.85382640602 0.44868026476 S 1 - 1 0.10536766271 1.0000000 +1 0.10536766271 1.0000000 S 1 - 1 0.38134087688E-01 1.0000000 +1 0.38134087688E-01 1.0000000 P 5 - 1 916.73608662 0.93439635610E-02 - 2 216.06139913 0.69737374902E-01 - 3 68.383914817 0.27073495012 - 4 24.593843952 0.53078301549 - 5 9.1392960204 0.34410229438 +1 916.73608662 0.93439635610E-02 +2 216.06139913 0.69737374902E-01 +3 68.383914817 0.27073495012 +4 24.593843952 0.53078301549 +5 9.1392960204 0.34410229438 P 3 - 1 4.7193371746 0.34076082016 - 2 1.8161849234 0.56580169611 - 3 0.67840750720 0.23616717361 +1 4.7193371746 0.34076082016 +2 1.8161849234 0.56580169611 +3 0.67840750720 0.23616717361 P 1 - 1 0.1465880 1.0000000 +1 0.1465880 1.0000000 D 4 - 1 47.093832108 0.28982316948E-01 - 2 13.146463975 0.15494995950 - 3 4.4170548925 0.37633115111 - 4 1.4771565078 0.47365096014 +1 47.093832108 0.28982316948E-01 +2 13.146463975 0.15494995950 +3 4.4170548925 0.37633115111 +4 1.4771565078 0.47365096014 D 1 - 1 0.43735921792 1.0000000 +1 0.43735921792 .31247837833 COPPER S 6 - 1 76381.3480560 0.14336079896E-02 - 2 11468.7774990 0.10986749865E-01 - 3 2609.4246495 0.54513652465E-01 - 4 736.75033098 0.18990128258 - 5 239.82419958 0.38581959211 - 6 82.656829252 0.29790607498 +1 76381.3480560 0.14336079896E-02 +2 11468.7774990 0.10986749865E-01 +3 2609.4246495 0.54513652465E-01 +4 736.75033098 0.18990128258 +5 239.82419958 0.38581959211 +6 82.656829252 0.29790607498 S 3 - 1 160.13544196 -0.11146778567 - 2 18.834177695 0.65349301031 - 3 7.7176595741 0.44770534421 +1 160.13544196 -0.11146778567 +2 18.834177695 0.65349301031 +3 7.7176595741 0.44770534421 S 3 - 1 13.710846717 -0.22870911122 - 2 2.2349895670 0.73464423031 - 3 0.87818360069 0.43273070874 +1 13.710846717 -0.22870911122 +2 2.2349895670 0.73464423031 +3 0.87818360069 0.43273070874 S 1 - 1 0.87187458064E-01 1.0000000 +1 0.87187458064E-01 1.0000000 S 1 - 1 0.32969114665E-01 1.0000000 +1 0.32969114665E-01 1.0000000 P 5 - 1 991.24075782 0.93878498798E-02 - 2 233.69376116 0.70208282458E-01 - 3 74.020930927 0.27323522220 - 4 26.664967447 0.53580792728 - 5 9.9192087478 0.34575794906 +1 991.24075782 0.93878498798E-02 +2 233.69376116 0.70208282458E-01 +3 74.020930927 0.27323522220 +4 26.664967447 0.53580792728 +5 9.9192087478 0.34575794906 P 3 - 1 5.1519553926 0.34229108083 - 2 1.9638205828 0.56456592484 - 3 0.71560097037 0.24078584318 +1 5.1519553926 0.34229108083 +2 1.9638205828 0.56456592484 +3 0.71560097037 0.24078584318 P 1 - 1 0.1550650 1.0000000 +1 0.1550650 1.0000000 D 4 - 1 47.335049590 0.32375547758E-01 - 2 13.161666077 0.16810218684 - 3 4.3693777244 0.38477707982 - 4 1.4132925109 0.46147880178 +1 47.335049590 0.32375547758E-01 +2 13.161666077 0.16810218684 +3 4.3693777244 0.38477707982 +4 1.4132925109 0.46147880178 D 1 - 1 0.38878001452 1.0000000 +1 0.38878001452 .32388873258 ZINC S 6 - 1 82000.7116290 0.14210764000E-02 - 2 12312.4717770 0.10891499487E-01 - 3 2801.3944193 0.54057188059E-01 - 4 790.99424302 0.18847463904 - 5 257.56551079 0.38346549346 - 6 88.814933400 0.29723794197 +1 82000.7116290 0.14210764000E-02 +2 12312.4717770 0.10891499487E-01 +3 2801.3944193 0.54057188059E-01 +4 790.99424302 0.18847463904 +5 257.56551079 0.38346549346 +6 88.814933400 0.29723794197 S 3 - 1 171.86353716 -0.11051849523 - 2 20.302534785 0.64607716984 - 3 8.3464123068 0.44220117322 +1 171.86353716 -0.11051849523 +2 20.302534785 0.64607716984 +3 8.3464123068 0.44220117322 S 3 - 1 14.847536940 -0.22705309278 - 2 2.4495029507 0.72433217935 - 3 0.99845821824 0.44836495592 +1 14.847536940 -0.22705309278 +2 2.4495029507 0.72433217935 +3 0.99845821824 0.44836495592 S 1 - 1 0.11891307937 1.0000000 +1 0.11891307937 1.0000000 S 1 - 1 0.42297428760E-01 1.0000000 +1 0.42297428760E-01 1.0000000 P 5 - 1 1071.5185372 0.92767797235E-02 - 2 252.69712152 0.69541149434E-01 - 3 80.100829126 0.27156772564 - 4 28.903393172 0.53401355573 - 5 10.768899879 0.34501323446 +1 1071.5185372 0.92767797235E-02 +2 252.69712152 0.69541149434E-01 +3 80.100829126 0.27156772564 +4 28.903393172 0.53401355573 +5 10.768899879 0.34501323446 P 3 - 1 5.6446212530 0.34129600164 - 2 2.1678291347 0.56390521973 - 3 0.80540898341 0.23676109735 +1 5.6446212530 0.34129600164 +2 2.1678291347 0.56390521973 +3 0.80540898341 0.23676109735 P 1 - 1 0.1624550 1.0000000 +1 0.1624550 1.0000000 D 4 - 1 56.088939191 0.29588869140E-01 - 2 15.751908917 0.158725714045 - 3 5.3115812367 0.379762291591 - 4 1.7737904917 0.468989591719 +1 56.088939191 0.29588869140E-01 +2 15.751908917 0.158725714045 +3 5.3115812367 0.379762291591 +4 1.7737904917 0.468989591719 D 1 - 1 0.51975583665 1.0000000 +1 0.51975583665 .309071490776 GALLIUM S 6 - 1 87842.1262960 0.14271588798E-02 - 2 13189.4964020 0.10938894097E-01 - 3 3000.9482141 0.54308200127E-01 - 4 847.38425966 0.18951055983 - 5 276.00980642 0.38615185918 - 6 95.216672071 0.30051082719 +1 87842.1262960 0.14271588798E-02 +2 13189.4964020 0.10938894097E-01 +3 3000.9482141 0.54308200127E-01 +4 847.38425966 0.18951055983 +5 276.00980642 0.38615185918 +6 95.216672071 0.30051082719 S 3 - 1 184.00703968 -0.11124461963 - 2 21.827051433 0.64831322918 - 3 9.0026963761 0.44358383594 +1 184.00703968 -0.11124461963 +2 21.827051433 0.64831322918 +3 9.0026963761 0.44358383594 S 3 - 1 16.033176938 -0.23014299555 - 2 2.6707724878 0.72946861516 - 3 1.1252834170 0.46214976951 +1 16.033176938 -0.23014299555 +2 2.6707724878 0.72946861516 +3 1.1252834170 0.46214976951 S 1 - 1 0.15967608829 1.0000000 +1 0.15967608829 1.0000000 S 1 - 1 0.57643044753E-01 1.0000000 +1 0.57643044753E-01 1.0000000 P 5 - 1 1167.2665844 0.90974021307E-02 - 2 275.38062789 0.68456273343E-01 - 3 87.375073070 0.26922293888 - 4 31.597254670 0.53507897882 - 5 11.824122798 0.35279062760 +1 1167.2665844 0.90974021307E-02 +2 275.38062789 0.68456273343E-01 +3 87.375073070 0.26922293888 +4 31.597254670 0.53507897882 +5 11.824122798 0.35279062760 P 3 - 1 6.2881845133 0.33938244530 - 2 2.5199853240 0.56871947608 - 3 1.0169726306 0.27717694939 +1 6.2881845133 0.33938244530 +2 2.5199853240 0.56871947608 +3 1.0169726306 0.27717694939 P 1 - 1 0.24748373604 1.0000000 +1 0.24748373604 1.0000000 P 1 - 1 0.66685294163E-01 1.0000000 +1 0.66685294163E-01 1.0000000 D 4 - 1 65.354237674 0.27370146382E-01 - 2 18.504656747 0.15099463976 - 3 6.3179620632 0.37485328545 - 4 2.1641389426 0.47510606851 +1 65.354237674 0.27370146382E-01 +2 18.504656747 0.15099463976 +3 6.3179620632 0.37485328545 +4 2.1641389426 0.47510606851 D 1 - 1 0.66693092754 1.0000000 +1 0.66693092754 .29843287401 D 1 - 1 0.2070000 1.0000000 +1 0.2070000 1.0000000 GERMANIUM S 6 - 1 93889.8366420 0.14233976060E-02 - 2 14097.4975280 0.10910795654E-01 - 3 3207.5477309 0.54183705943E-01 - 4 905.76727269 0.18922820349 - 5 295.11014693 0.38612847001 - 6 101.84713141 0.30164050736 +1 93889.8366420 0.14233976060E-02 +2 14097.4975280 0.10910795654E-01 +3 3207.5477309 0.54183705943E-01 +4 905.76727269 0.18922820349 +5 295.11014693 0.38612847001 +6 101.84713141 0.30164050736 S 3 - 1 196.56719662 -0.11118770940 - 2 23.405292522 0.64616007369 - 3 9.6839116702 0.44188904568 +1 196.56719662 -0.11118770940 +2 23.405292522 0.64616007369 +3 9.6839116702 0.44188904568 S 3 - 1 17.269736544 -0.23027421375 - 2 2.8964622160 0.73017169398 - 3 1.2553621412 0.46197222255 +1 17.269736544 -0.23027421375 +2 2.8964622160 0.73017169398 +3 1.2553621412 0.46197222255 S 1 - 1 0.20213081492 1.0000000 +1 0.20213081492 1.0000000 S 1 - 1 0.73867910982E-01 1.0000000 +1 0.73867910982E-01 1.0000000 P 5 - 1 1259.2085995 0.90115464252E-02 - 2 297.15626382 0.67986841689E-01 - 3 94.353387522 0.26853856488 - 4 34.176329677 0.53659649219 - 5 12.816139615 0.35633514961 +1 1259.2085995 0.90115464252E-02 +2 297.15626382 0.67986841689E-01 +3 94.353387522 0.26853856488 +4 34.176329677 0.53659649219 +5 12.816139615 0.35633514961 P 3 - 1 6.8471029784 0.33900693119 - 2 2.7717363939 0.56809365264 - 3 1.1458418175 0.27246539884 +1 6.8471029784 0.33900693119 +2 2.7717363939 0.56809365264 +3 1.1458418175 0.27246539884 P 1 - 1 0.30679631536 1.0000000 +1 0.30679631536 1.0000000 P 1 - 1 0.89283644115E-01 1.0000000 +1 0.89283644115E-01 1.0000000 D 4 - 1 74.782168177 0.25755860205E-01 - 2 21.310849759 0.14536816132 - 3 7.3464792363 0.37134209859 - 4 2.5656271395 0.48002998436 +1 74.782168177 0.25755860205E-01 +2 21.310849759 0.14536816132 +3 7.3464792363 0.37134209859 +4 2.5656271395 0.48002998436 D 1 - 1 0.81981773070 1.0000000 +1 0.81981773070 .28978790744 D 1 - 1 0.2460000 1.0000000 +1 0.2460000 1.0000000 ARSENIC S 6 - 1 100146.5255400 0.14258349617E-02 - 2 15036.8617110 0.10930176963E-01 - 3 3421.2902833 0.54294174610E-01 - 4 966.16965717 0.18976078153 - 5 314.87394026 0.38775195453 - 6 108.70823790 0.30402812040 +1 100146.5255400 0.14258349617E-02 +2 15036.8617110 0.10930176963E-01 +3 3421.2902833 0.54294174610E-01 +4 966.16965717 0.18976078153 +5 314.87394026 0.38775195453 +6 108.70823790 0.30402812040 S 3 - 1 209.54238950 -0.11162094204 - 2 25.038221139 0.64697607762 - 3 10.390964343 0.44223608673 +1 209.54238950 -0.11162094204 +2 25.038221139 0.64697607762 +3 10.390964343 0.44223608673 S 3 - 1 18.555090093 -0.22994190569 - 2 3.1281217449 0.73319107613 - 3 1.3884885073 0.45533653943 +1 18.555090093 -0.22994190569 +2 3.1281217449 0.73319107613 +3 1.3884885073 0.45533653943 S 1 - 1 0.24714362141 1.0000000 +1 0.24714362141 1.0000000 S 1 - 1 0.91429428670E-01 1.0000000 +1 0.91429428670E-01 1.0000000 P 5 - 1 1355.6443507 0.89182507898E-02 - 2 319.99929270 0.67454750717E-01 - 3 101.67734092 0.26759772110 - 4 36.886323845 0.53776844520 - 5 13.861115909 0.35992570244 +1 1355.6443507 0.89182507898E-02 +2 319.99929270 0.67454750717E-01 +3 101.67734092 0.26759772110 +4 36.886323845 0.53776844520 +5 13.861115909 0.35992570244 P 3 - 1 7.4260666912 0.34036849637 - 2 3.0316247187 0.57030149334 - 3 1.2783078340 0.26606170238 +1 7.4260666912 0.34036849637 +2 3.0316247187 0.57030149334 +3 1.2783078340 0.26606170238 P 1 - 1 0.37568503356 1.0000000 +1 0.37568503356 1.0000000 P 1 - 1 0.11394805454 1.0000000 +1 0.11394805454 1.0000000 D 4 - 1 84.445514539 0.24518402724E-01 - 2 24.190416102 0.14107454677 - 3 8.4045015119 0.36875228915 - 4 2.9808970748 0.48409561362 +1 84.445514539 0.24518402724E-01 +2 24.190416102 0.14107454677 +3 8.4045015119 0.36875228915 +4 2.9808970748 0.48409561362 D 1 - 1 0.97909243359 1.0000000 +1 0.97909243359 .28250268781 D 1 - 1 0.2930000 1.0000000 +1 0.2930000 1.0000000 SELENIUM S 6 - 1 106612.2002700 0.14274889113E-02 - 2 16007.6047010 0.10943525114E-01 - 3 3642.1699707 0.54374171596E-01 - 4 1028.5912993 0.19018092947 - 5 335.30298888 0.38913021696 - 6 115.80129154 0.30620207088 +1 106612.2002700 0.14274889113E-02 +2 16007.6047010 0.10943525114E-01 +3 3642.1699707 0.54374171596E-01 +4 1028.5912993 0.19018092947 +5 335.30298888 0.38913021696 +6 115.80129154 0.30620207088 S 3 - 1 222.93325020 -0.11198808009 - 2 26.726257934 0.64752124207 - 3 11.124501923 0.44241976651 +1 222.93325020 -0.11198808009 +2 26.726257934 0.64752124207 +3 11.124501923 0.44241976651 S 3 - 1 19.888520061 -0.22857227762 - 2 3.3668473803 0.73591359951 - 3 1.5249277839 0.44330199577 +1 19.888520061 -0.22857227762 +2 3.3668473803 0.73591359951 +3 1.5249277839 0.44330199577 S 1 - 1 0.29630037912 1.0000000 +1 0.29630037912 1.0000000 S 1 - 1 0.11009288974 1.0000000 +1 0.11009288974 1.0000000 P 5 - 1 1455.9068120 0.88203597043E-02 - 2 343.75101831 0.66875851967E-01 - 3 109.29554964 0.26640578080 - 4 39.707711022 0.53834928422 - 5 14.950185232 0.36303281993 +1 1455.9068120 0.88203597043E-02 +2 343.75101831 0.66875851967E-01 +3 109.29554964 0.26640578080 +4 39.707711022 0.53834928422 +5 14.950185232 0.36303281993 P 3 - 1 8.0208962094 0.34153807025 - 2 3.2934649756 0.57257906583 - 3 1.4058602438 0.25549813222 +1 8.0208962094 0.34153807025 +2 3.2934649756 0.57257906583 +3 1.4058602438 0.25549813222 P 1 - 1 0.45076123226 1.0000000 +1 0.45076123226 1.0000000 P 1 - 1 0.13353413325 1.0000000 +1 0.13353413325 1.0000000 D 4 - 1 94.494024044 0.23490101098E-01 - 2 27.188185260 0.13747735767E+00 - 3 9.5091567352 0.36649929124E+00 - 4 3.4170516853 0.48750989884E+00 +1 94.494024044 0.23490101098E-01 +2 27.188185260 0.13747735767E+00 +3 9.5091567352 0.36649929124E+00 +4 3.4170516853 0.48750989884E+00 D 1 - 1 1.1479590083 1.0000000 +1 1.1479590083 .27657943383E+00 D 1 - 1 0.3380000 1.0000000 +1 0.3380000 1.0000000 BROMINE S 6 - 1 113286.3877600 0.14283037779E-02 - 2 17009.6263030 0.10950417496E-01 - 3 3870.1842567 0.54421006604E-01 - 4 1093.0357227 0.19047907695 - 5 356.39721797 0.39024642737 - 6 123.12539643 0.30814432514 +1 113286.3877600 0.14283037779E-02 +2 17009.6263030 0.10950417496E-01 +3 3870.1842567 0.54421006604E-01 +4 1093.0357227 0.19047907695 +5 356.39721797 0.39024642737 +6 123.12539643 0.30814432514 S 3 - 1 236.74084007 -0.11228065671 - 2 28.468661070 0.64775962312 - 3 11.883443722 0.44235575986 +1 236.74084007 -0.11228065671 +2 28.468661070 0.64775962312 +3 11.883443722 0.44235575986 S 3 - 1 21.269633312 -0.22642576323 - 2 3.6129226841 0.73823712008 - 3 1.6626648969 0.42683868694 +1 21.269633312 -0.22642576323 +2 3.6129226841 0.73823712008 +3 1.6626648969 0.42683868694 S 1 - 1 0.34823793232 1.0000000 +1 0.34823793232 1.0000000 S 1 - 1 0.13019031394 1.0000000 +1 0.13019031394 1.0000000 P 5 - 1 1560.2801881 0.87166669072E-02 - 2 368.47859205 0.66243637420E-01 - 3 117.22978849 0.26495610385 - 4 42.648909248 0.53839160587 - 5 16.087225096 0.36579387888 +1 1560.2801881 0.87166669072E-02 +2 368.47859205 0.66243637420E-01 +3 117.22978849 0.26495610385 +4 42.648909248 0.53839160587 +5 16.087225096 0.36579387888 P 3 - 1 8.6352810058 0.34248787366 - 2 3.5613665502 0.57500678213 - 3 1.5292626609 0.24330394172 +1 8.6352810058 0.34248787366 +2 3.5613665502 0.57500678213 +3 1.5292626609 0.24330394172 P 1 - 1 0.53064294848 1.0000000 +1 0.53064294848 1.0000000 P 1 - 1 0.15702758965 1.0000000 +1 0.15702758965 1.0000000 D 4 - 1 104.85518642 0.22650147581E-01 - 2 30.281143688 0.13455483230 - 3 10.651394267 0.36474454537 - 4 3.8699456233 0.49044587056 +1 104.85518642 0.22650147581E-01 +2 30.281143688 0.13455483230 +3 10.651394267 0.36474454537 +4 3.8699456233 0.49044587056 D 1 - 1 1.3240876762 1.0000000 +1 1.3240876762 .27137289040 D 1 - 1 0.3890000 1.0000000 +1 0.3890000 1.0000000 KRYPTON S 6 - 1 120165.6487500 0.14294234496E-02 - 2 18042.5001690 0.10959597020E-01 - 3 4105.1800388 0.54479647470E-01 - 4 1159.4447248 0.19081239122 - 5 378.13810346 0.39140445949 - 6 130.67610045 0.31007346689 +1 120165.6487500 0.14294234496E-02 +2 18042.5001690 0.10959597020E-01 +3 4105.1800388 0.54479647470E-01 +4 1159.4447248 0.19081239122 +5 378.13810346 0.39140445949 +6 130.67610045 0.31007346689 S 3 - 1 250.96373353 -0.11258604011 - 2 30.265930380 0.64816322524 - 3 12.668110757 0.44240238994 +1 250.96373353 -0.11258604011 +2 30.265930380 0.64816322524 +3 12.668110757 0.44240238994 S 3 - 1 22.697940101 -0.22391964908 - 2 3.8673017398 0.74060953026 - 3 1.8013706671 0.40803658445 +1 22.697940101 -0.22391964908 +2 3.8673017398 0.74060953026 +3 1.8013706671 0.40803658445 S 1 - 1 0.40308639136 1.0000000 +1 0.40308639136 1.0000000 S 1 - 1 0.15170527749 1.0000000 +1 0.15170527749 1.0000000 P 5 - 1 1668.5736623 0.86215009803E-02 - 2 394.13862798 0.65665506884E-01 - 3 125.46644854 0.26366576697 - 4 45.704992729 0.53867658574 - 5 17.270133229 0.36865167502 +1 1668.5736623 0.86215009803E-02 +2 394.13862798 0.65665506884E-01 +3 125.46644854 0.26366576697 +4 45.704992729 0.53867658574 +5 17.270133229 0.36865167502 P 3 - 1 9.2699487770 0.34346189015 - 2 3.8364617719 0.57784776196 - 3 1.6467163312 0.23075615197 +1 9.2699487770 0.34346189015 +2 3.8364617719 0.57784776196 +3 1.6467163312 0.23075615197 P 1 - 1 0.61479686489 1.0000000 +1 0.61479686489 1.0000000 P 1 - 1 0.18319467414 1.0000000 +1 0.18319467414 1.0000000 D 4 - 1 115.55868603 0.21945485333E-01 - 2 33.477985864 0.13211212879 - 3 11.834450207 0.36333306964 - 4 4.3408254894 0.49300484446 +1 115.55868603 0.21945485333E-01 +2 33.477985864 0.13211212879 +3 11.834450207 0.36333306964 +4 4.3408254894 0.49300484446 D 1 - 1 1.5079273157 1.0000000 +1 1.5079273157 .26676858913 D 1 - 1 0.4430000 1.0000000 +1 0.4430000 1.0000000 RUBIDIUM S 3 - 1 4.6687885071 0.29008526793 - 2 2.9442428420 -0.67740090428 - 3 0.58171262989 0.45712389487 +1 4.6687885071 0.29008526793 +2 2.9442428420 -0.67740090428 +3 0.58171262989 0.45712389487 S 1 - 1 0.45147933555 1.0000000 +1 0.45147933555 1.0000000 S 1 - 1 0.21604923532 1.0000000 +1 0.21604923532 1.0000000 S 1 - 1 0.32088816526E-01 1.0000000 +1 0.32088816526E-01 1.0000000 S 1 - 1 0.13833878175E-01 1.0000000 +1 0.13833878175E-01 1.0000000 P 4 - 1 5.5234179480 0.51234729472E-01 - 2 3.4120149646 -0.17337025646 - 3 0.76899021792 0.43339683188 - 4 0.33088071786 0.55354332721 +1 5.5234179480 0.51234729472E-01 +2 3.4120149646 -0.17337025646 +3 0.76899021792 0.43339683188 +4 0.33088071786 0.55354332721 P 1 - 1 0.13423268441 1.0000000 +1 0.13423268441 1.0000000 P 1 - 1 0.20642679613E-01 1.0000000 +1 0.20642679613E-01 1.0000000 D 1 - 1 0.2260000 1.0000000 +1 0.2260000 1.0000000 D 1 - 1 0.27432280711E-01 1.0000000 +1 0.27432280711E-01 1.0000000 STRONTIUM S 3 - 1 5.9276428767 0.19698765364 - 2 3.0691274814 -0.64852205985 - 3 0.70675488028 0.62064729022 +1 5.9276428767 0.19698765364 +2 3.0691274814 -0.64852205985 +3 0.70675488028 0.62064729022 S 1 - 1 0.33824024280 1.0000000 +1 0.33824024280 1.0000000 S 1 - 1 0.61768869200E-01 1.0000000 +1 0.61768869200E-01 1.0000000 S 1 - 1 0.25767593093E-01 1.0000000 +1 0.25767593093E-01 1.0000000 P 4 - 1 2.4324720000 -0.37145059848 - 2 1.6642340000 0.37856824234 - 3 0.59455471858 0.59874487803 - 4 0.26152621998 0.35314019512 +1 2.4324720000 -0.37145059848 +2 1.6642340000 0.37856824234 +3 0.59455471858 0.59874487803 +4 0.26152621998 0.35314019512 P 1 - 1 0.10258814042 1.0000000 +1 0.10258814042 1.0000000 P 1 - 1 0.33223404030E-01 1.0000000 +1 0.33223404030E-01 1.0000000 D 4 - 1 3.6180810000 -0.75010000000E-02 - 2 0.99665600000 0.10809800000 - 3 0.39073500000 0.27854000000 - 4 0.12277000000 0.47731800000 +1 3.6180810000 -0.75010000000E-02 +2 0.99665600000 0.10809800000 +3 0.39073500000 0.27854000000 +4 0.12277000000 0.47731800000 D 1 - 1 0.36655000000E-01 1.0000000 +1 0.36655000000E-01 .44818300000 YTTRIUM S 3 - 1 5.1329580000 -1.3864845457 - 2 4.2401920000 1.9459581166 - 3 1.2982800000 0.44182603154 +1 5.1329580000 -1.3864845457 +2 4.2401920000 1.9459581166 +3 1.2982800000 0.44182603154 S 1 - 1 0.82904954347 1.0000000 +1 0.82904954347 1.0000000 S 1 - 1 0.34752758911 1.0000000 +1 0.34752758911 1.0000000 S 1 - 1 0.68418878574E-01 1.0000000 +1 0.68418878574E-01 1.0000000 S 1 - 1 0.27323992904E-01 1.0000000 +1 0.27323992904E-01 1.0000000 P 4 - 1 2.7279200000 -0.37249884911871 - 2 1.9790500000 0.32572065995957 - 3 0.79980886805 0.50094655502482 - 4 0.38409397354 0.44385929492812 +1 2.7279200000 -0.37249884911871 +2 1.9790500000 0.32572065995957 +3 0.79980886805 0.50094655502482 +4 0.38409397354 0.44385929492812 P 1 - 1 0.16173582264 1.0000000 +1 0.16173582264 1.0000000 P 1 - 1 0.0300000 1.0000000 +1 0.0300000 1.0000000 D 4 - 1 3.9030833060 -0.0098209792625124 - 2 1.1363234302 0.19183629664092 - 3 0.45617043877 0.40597788538820 - 4 0.17470950748 0.43861485518224 +1 3.9030833060 -0.0098209792625124 +2 1.1363234302 0.19183629664092 +3 0.45617043877 0.40597788538820 +4 0.17470950748 0.43861485518224 D 1 - 1 0.61978796638E-01 1.0000000 +1 0.61978796638E-01 1.0000000 ZIRCONIUM S 3 - 1 5.8737890000 0.54255558714 - 2 4.2872700000 -0.95241333244 - 3 1.4641370000 -0.13703926411 +1 5.8737890000 0.54255558714 +2 4.2872700000 -0.95241333244 +3 1.4641370000 -0.13703926411 S 1 - 1 0.83727682345 1.0000000 +1 0.83727682345 .88521584390 S 1 - 1 0.36849806511 1.0000000 +1 0.36849806511 1.0000000 S 1 - 1 0.77806859124E-01 1.0000000 +1 0.77806859124E-01 1.0000000 S 1 - 1 0.30273088330E-01 1.0000000 +1 0.30273088330E-01 1.0000000 P 4 - 1 2.8742240000 -0.46624086918 - 2 2.1199010000 0.45883133891 - 3 0.78845821105 0.58853912475 - 4 0.36332579847 0.35822232244 +1 2.8742240000 -0.46624086918 +2 2.1199010000 0.45883133891 +3 0.78845821105 0.58853912475 +4 0.36332579847 0.35822232244 P 1 - 1 0.14951762021 1.0000000 +1 0.14951762021 1.0000000 P 1 - 1 0.30000000000E-01 1.0000000 +1 0.30000000000E-01 1.0000000 D 4 - 1 4.2898623878 -0.12212868080E-01 - 2 1.3615557498 0.19692423520 - 3 0.56937550689 0.42057831659 - 4 0.22674948677 0.42757027999 +1 4.2898623878 -0.12212868080E-01 +2 1.3615557498 0.19692423520 +3 0.56937550689 0.42057831659 +4 0.22674948677 0.42757027999 D 1 - 1 0.83011031631E-01 1.0000000 +1 0.83011031631E-01 1.0000000 NIOBIUM S 3 - 1 6.5663010000 -0.94917907866 - 2 4.5864380000 1.5736372883 - 3 3.7537700000 0.36380422981 +1 6.5663010000 -0.94917907866 +2 4.5864380000 1.5736372883 +3 3.7537700000 0.36380422981 S 1 - 1 0.84187717437 1.0000000 +1 0.84187717437 1.0000000 S 1 - 1 0.38160666177 1.0000000 +1 0.38160666177 1.0000000 S 1 - 1 0.85819911368E-01 1.0000000 +1 0.85819911368E-01 1.0000000 S 1 - 1 0.32702330370E-01 1.0000000 +1 0.32702330370E-01 1.0000000 P 4 - 1 3.0700630000 -0.51025115881 - 2 2.2379640000 0.53570598017 - 3 0.80801969671 0.63102216351 - 4 0.35783343432 0.30205908942 +1 3.0700630000 -0.51025115881 +2 2.2379640000 0.53570598017 +3 0.80801969671 0.63102216351 +4 0.35783343432 0.30205908942 P 1 - 1 0.13820085283 1.0000000 +1 0.13820085283 1.0000000 P 1 - 1 0.0360000 1.0000000 +1 0.0360000 1.0000000 D 4 - 1 4.6170975867 -0.13574476955E-01 - 2 1.5663438480 0.20374310496 - 3 0.66952425826 0.42997453105 - 4 0.27140946867 0.4179975484761 +1 4.6170975867 -0.13574476955E-01 +2 1.5663438480 0.20374310496 +3 0.66952425826 0.42997453105 +4 0.27140946867 0.4179975484761 D 1 - 1 0.10054426592 1.0000000 +1 0.10054426592 1.0000000 MOLYBDENUM S 3 - 1 7.2033800000 -0.89310617237 - 2 5.0522950000 1.6074095756 - 3 2.9135330000 0.27804186088 +1 7.2033800000 -0.89310617237 +2 5.0522950000 1.6074095756 +3 2.9135330000 0.27804186088 S 1 - 1 0.97858218681 1.0000000 +1 0.97858218681 1.0000000 S 1 - 1 0.44369153753 1.0000000 +1 0.44369153753 1.0000000 S 1 - 1 0.92150090705E-01 1.0000000 +1 0.92150090705E-01 1.0000000 S 1 - 1 0.34802246935E-01 1.0000000 +1 0.34802246935E-01 1.0000000 P 4 - 1 3.1518660000 -0.71873040872 - 2 2.4534820000 0.76442887870 - 3 0.85030192180 0.64808585640 - 4 0.36918237179 0.26792115234 +1 3.1518660000 -0.71873040872 +2 2.4534820000 0.76442887870 +3 0.85030192180 0.64808585640 +4 0.36918237179 0.26792115234 P 1 - 1 0.13490627460 1.0000000 +1 0.13490627460 1.0000000 P 1 - 1 0.38200000000E-01 1.0000000 +1 0.38200000000E-01 1.0000000 D 4 - 1 5.0044445497 -0.21587364862E-01 - 2 1.7736823324 0.20958680086 - 3 0.76950591696 0.43730880599 - 4 0.31530878939 0.41123927009 +1 5.0044445497 -0.21587364862E-01 +2 1.7736823324 0.20958680086 +3 0.76950591696 0.43730880599 +4 0.31530878939 0.41123927009 D 1 - 1 0.11754374390 1.0000000 +1 0.11754374390 1.0000000 TECHNETIUM S 3 - 1 7.4344020000 -1.1436289973 - 2 5.5513270000 1.8752000559 - 3 3.0230860000 0.23952854431 +1 7.4344020000 -1.1436289973 +2 5.5513270000 1.8752000559 +3 3.0230860000 0.23952854431 S 1 - 1 1.0647443990 1.0000000 +1 1.0647443990 1.0000000 S 1 - 1 0.48127808497 1.0000000 +1 0.48127808497 1.0000000 S 1 - 1 0.98299016952E-01 1.0000000 +1 0.98299016952E-01 1.0000000 S 1 - 1 0.36659977936E-01 1.0000000 +1 0.36659977936E-01 1.0000000 P 4 - 1 3.4490050000 -0.72277510434 - 2 2.6927370000 0.76458962802 - 3 0.94427370692 0.64533225171 - 4 0.41348148619 0.27195668811 +1 3.4490050000 -0.72277510434 +2 2.6927370000 0.76458962802 +3 0.94427370692 0.64533225171 +4 0.41348148619 0.27195668811 P 1 - 1 0.15488152305 1.0000000 +1 0.15488152305 1.0000000 P 1 - 1 0.40300000000E-01 1.0000000 +1 0.40300000000E-01 1.0000000 D 4 - 1 5.0906268699 -0.32176405405E-01 - 2 2.0156178510 0.21280802536 - 3 0.88113887240 0.44403309175 - 4 0.36427094833 0.40796933085 +1 5.0906268699 -0.32176405405E-01 +2 2.0156178510 0.21280802536 +3 0.88113887240 0.44403309175 +4 0.36427094833 0.40796933085 D 1 - 1 0.13678402297 1.0000000 +1 0.13678402297 1.0000000 RUTHENIUM S 3 - 1 7.9365700000 -1.1772083350 - 2 5.9842450000 1.6197059592 - 3 4.8822200000 0.51065807556 +1 7.9365700000 -1.1772083350 +2 5.9842450000 1.6197059592 +3 4.8822200000 0.51065807556 S 1 - 1 1.1031002163 1.0000000 +1 1.1031002163 1.0000000 S 1 - 1 0.49818875261 1.0000000 +1 0.49818875261 1.0000000 S 1 - 1 0.10678711393 1.0000000 +1 0.10678711393 1.0000000 S 1 - 1 0.39191775872E-01 1.0000000 +1 0.39191775872E-01 1.0000000 P 4 - 1 3.7546090000 -0.70777873563 - 2 2.9165710000 0.74954391484 - 3 1.0322209568 0.64660609645 - 4 0.45249553774 0.27029086816 +1 3.7546090000 -0.70777873563 +2 2.9165710000 0.74954391484 +3 1.0322209568 0.64660609645 +4 0.45249553774 0.27029086816 P 1 - 1 0.16987042198 1.0000000 +1 0.16987042198 1.0000000 P 1 - 1 0.43000000000E-01 1.0000000 +1 0.43000000000E-01 1.0000000 D 4 - 1 5.7341846619 -0.35266111560E-01 - 2 2.2483686294 0.21802502222 - 3 0.98376978359 0.44709565013 - 4 0.40379445583 0.40371732508 +1 5.7341846619 -0.35266111560E-01 +2 2.2483686294 0.21802502222 +3 0.98376978359 0.44709565013 +4 0.40379445583 0.40371732508 D 1 - 1 0.14978618173 1.0000000 +1 0.14978618173 1.0000000 RHODIUM S 3 - 1 7.9177440000 0.14014042010165E+01 - 2 6.8412070000 -0.17975072656312E+01 - 3 2.9598400000 -0.16225754496571 +1 7.9177440000 0.14014042010165E+01 +2 6.8412070000 -0.17975072656312E+01 +3 2.9598400000 -0.16225754496571 S 1 - 1 1.3166643441 1.0000000 +1 1.3166643441 .87495110714057 S 1 - 1 0.56907152172 1.0000000 +1 0.56907152172 1.0000000 S 1 - 1 0.10059695193 1.0000000 +1 0.10059695193 1.0000000 S 1 - 1 0.37071460798E-01 1.0000000 +1 0.37071460798E-01 1.0000000 P 4 - 1 4.1360790000 -0.55183328017626 - 2 2.9462810000 0.61370533515352 - 3 1.0792431924 0.64005434538256 - 4 0.46611217769 0.25958050755066 +1 4.1360790000 -0.55183328017626 +2 2.9462810000 0.61370533515352 +3 1.0792431924 0.64005434538256 +4 0.46611217769 0.25958050755066 P 1 - 1 0.17453169991 1.0000000 +1 0.17453169991 1.0000000 P 1 - 1 0.0410000 1.0000000 +1 0.0410000 1.0000000 D 4 - 1 6.8847131641 -0.15962387984517E-01 - 2 2.3837304391 0.23047555828858 - 3 1.0184384022 0.44075804027937 - 4 0.39957494644 0.39567661995894 +1 6.8847131641 -0.15962387984517E-01 +2 2.3837304391 0.23047555828858 +3 1.0184384022 0.44075804027937 +4 0.39957494644 0.39567661995894 D 1 - 1 0.13951120264 1.0000000 +1 0.13951120264 1.0000000 PALLADIUM S 3 - 1 8.4756400000 1.2392391076 - 2 7.1657170000 -1.6563109970 - 3 3.1821100000 -0.13178619060 +1 8.4756400000 1.2392391076 +2 7.1657170000 -1.6563109970 +3 3.1821100000 -0.13178619060 S 1 - 1 1.3973644196 1.0000000 +1 1.3973644196 1.0000000 S 1 - 1 0.60532955868 1.0000000 +1 0.60532955868 1.0000000 S 1 - 1 0.10229514209 1.0000000 +1 0.10229514209 1.0000000 S 1 - 1 0.37338972881E-01 1.0000000 +1 0.37338972881E-01 1.0000000 P 4 - 1 4.2460970000 -0.82324104973 - 2 3.3925940000 0.87084659933 - 3 1.1975891264 0.63512225791 - 4 0.52673750585 0.27225338752 +1 4.2460970000 -0.82324104973 +2 3.3925940000 0.87084659933 +3 1.1975891264 0.63512225791 +4 0.52673750585 0.27225338752 P 1 - 1 0.20607094098 1.0000000 +1 0.20607094098 1.0000000 P 1 - 1 0.37000000000E-01 1.0000000 +1 0.37000000000E-01 1.0000000 D 4 - 1 7.3613290985 -0.17199885828E-01 - 2 2.6291037258 0.23313745275 - 3 1.1292744634 0.44536385867 - 4 0.44471659896 0.39293650406 +1 7.3613290985 -0.17199885828E-01 +2 2.6291037258 0.23313745275 +3 1.1292744634 0.44536385867 +4 0.44471659896 0.39293650406 D 1 - 1 0.15544893836 1.0000000 +1 0.15544893836 1.0000000 SILVER S 3 - 1 9.0884420000 -1.9808918797 - 2 7.5407310000 2.7554513347 - 3 2.7940050000 0.22715408381 +1 9.0884420000 -1.9808918797 +2 7.5407310000 2.7554513347 +3 2.7940050000 0.22715408381 S 1 - 1 1.4918135849 1.0000000 +1 1.4918135849 1.0000000 S 1 - 1 0.63579159445 1.0000000 +1 0.63579159445 1.0000000 S 1 - 1 0.10368414161 1.0000000 +1 0.10368414161 1.0000000 S 1 - 1 0.37460004363E-01 1.0000000 +1 0.37460004363E-01 1.0000000 P 4 - 1 4.4512400000 -0.99352103771 - 2 3.6752630000 1.0500525237 - 3 1.2610620905 0.64747532537 - 4 0.54212477498 0.25621550723 +1 4.4512400000 -0.99352103771 +2 3.6752630000 1.0500525237 +3 1.2610620905 0.64747532537 +4 0.54212477498 0.25621550723 P 1 - 1 0.20221617026 1.0000000 +1 0.20221617026 1.0000000 P 1 - 1 0.0412000 1.0000000 +1 0.0412000 1.0000000 D 4 - 1 7.7956672292 -0.17042912377E-01 - 2 2.8926510238 0.23446154803 - 3 1.2474273203 0.44765877533 - 4 0.49313817671 0.39064954560 +1 7.7956672292 -0.17042912377E-01 +2 2.8926510238 0.23446154803 +3 1.2474273203 0.44765877533 +4 0.49313817671 0.39064954560 D 1 - 1 0.17285032603 1.0000000 +1 0.17285032603 1.0000000 CADMIUM S 3 - 1 9.7270110000 -1.7930075316 - 2 7.8375230000 2.6110318971 - 3 5.0891940000 0.10748428949 +1 9.7270110000 -1.7930075316 +2 7.8375230000 2.6110318971 +3 5.0891940000 0.10748428949 S 1 - 1 1.4981738327 1.0000000 +1 1.4981738327 1.0000000 S 1 - 1 0.67281383129 1.0000000 +1 0.67281383129 1.0000000 S 1 - 1 0.13297424875 1.0000000 +1 0.13297424875 1.0000000 S 1 - 1 0.46915090488E-01 1.0000000 +1 0.46915090488E-01 1.0000000 P 4 - 1 4.7427160000 -1.0411923051 - 2 3.9366550000 1.1003682332 - 3 1.3569243142 0.65366639411 - 4 0.58791569541 0.24632369113 +1 4.7427160000 -1.0411923051 +2 3.9366550000 1.1003682332 +3 1.3569243142 0.65366639411 +4 0.58791569541 0.24632369113 P 1 - 1 0.21371239619 1.0000000 +1 0.21371239619 1.0000000 P 1 - 1 0.0516000 1.0000000 +1 0.0516000 1.0000000 D 4 - 1 7.8631040859 -0.21376239365E-01 - 2 3.2935059133 0.22596399568 - 3 1.4503676025 0.45294402972 - 4 0.59373316766 0.39218971958231E+00 +1 7.8631040859 -0.21376239365E-01 +2 3.2935059133 0.22596399568 +3 1.4503676025 0.45294402972 +4 0.59373316766 0.39218971958231E+00 D 1 - 1 0.21760141520 1.0000000 +1 0.21760141520 1.0000000 INDIUM S 6 - 1 283.52297445 0.70132141424E-03 - 2 23.324282101 -0.90887432418E-01 - 3 16.868026844 0.28096825177 - 4 6.7866498137 -0.70697832452 - 5 1.6782596016 0.98671644913 - 6 0.78396870439 0.62568576302 +1 283.52297445 0.70132141424E-03 +2 23.324282101 -0.90887432418E-01 +3 16.868026844 0.28096825177 +4 6.7866498137 -0.70697832452 +5 1.6782596016 0.98671644913 +6 0.78396870439 0.62568576302 S 2 - 1 1.8276654775 -0.34151640249 - 2 0.83753492534 -0.59696724334 +1 1.8276654775 -0.34151640249 +2 0.83753492534 -0.59696724334 S 1 - 1 0.16643068973 1.0000000 +1 0.16643068973 1.0000000 S 1 - 1 0.61143742809E-01 1.0000000 +1 0.61143742809E-01 1.0000000 P 4 - 1 14.699191826 0.92248042349E-01 - 2 8.8709038051 -0.32437029300 - 3 1.1342905889 0.61162217018 - 4 0.52667652433 0.17609640386 +1 14.699191826 0.92248042349E-01 +2 8.8709038051 -0.32437029300 +3 1.1342905889 0.61162217018 +4 0.52667652433 0.17609640386 P 1 - 1 2.3284433667 1.0000000 +1 2.3284433667 1.0000000 P 1 - 1 0.16859144934 1.0000000 +1 0.16859144934 1.0000000 P 1 - 1 0.50070381081E-01 1.0000000 +1 0.50070381081E-01 1.0000000 D 5 - 1 31.378655926 0.54007004722E-02 - 2 18.290046326 -0.11208558948E-01 - 3 3.2551894590 0.30384519161 - 4 1.3874842584 0.54078109979 - 5 0.54248962672 0.38232680038 +1 31.378655926 0.54007004722E-02 +2 18.290046326 -0.11208558948E-01 +3 3.2551894590 0.30384519161 +4 1.3874842584 0.54078109979 +5 0.54248962672 0.38232680038 D 1 - 1 0.18000000000 1.0000000 +1 0.18000000000 1.0000000 TIN S 6 - 1 375.95156177 0.15224884228E-02 - 2 23.661818008 -0.16776065030 - 3 19.946281315 0.33989090393 - 4 6.8240270454 -0.84441791529 - 5 1.8771488722 0.92646952846 - 6 0.82033199226 0.53091094490 +1 375.95156177 0.15224884228E-02 +2 23.661818008 -0.16776065030 +3 19.946281315 0.33989090393 +4 6.8240270454 -0.84441791529 +5 1.8771488722 0.92646952846 +6 0.82033199226 0.53091094490 S 2 - 1 10.341549887 -0.90331119154E-02 - 2 1.3672524155 0.22980877714 +1 10.341549887 -0.90331119154E-02 +2 1.3672524155 0.22980877714 S 1 - 1 0.18314843823 1.0000000 +1 0.18314843823 1.0000000 S 1 - 1 0.69547226146E-01 1.0000000 +1 0.69547226146E-01 1.0000000 P 4 - 1 21.293597748 0.37103218279E-01 - 2 8.8171842499 -0.32351709661 - 3 1.2347028371 0.83846760898 - 4 0.57869142617 0.23294977050 +1 21.293597748 0.37103218279E-01 +2 8.8171842499 -0.32351709661 +3 1.2347028371 0.83846760898 +4 0.57869142617 0.23294977050 P 1 - 1 2.5084050284 1.0000000 +1 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0.23060000000 1.0000000 TELLURIUM S 6 - 1 396.47954659 0.26307731203E-02 - 2 21.919773309 -0.13203517066 - 3 18.061271390 0.36203197834 - 4 8.1403463241 -0.75591120276 - 5 2.0705998798 0.79192928400 - 6 0.97715185085 0.40558342540 +1 396.47954659 0.26307731203E-02 +2 21.919773309 -0.13203517066 +3 18.061271390 0.36203197834 +4 8.1403463241 -0.75591120276 +5 2.0705998798 0.79192928400 +6 0.97715185085 0.40558342540 S 2 - 1 11.263563841 -0.15212984183E-01 - 2 1.6122696062 0.35202140517 +1 11.263563841 -0.15212984183E-01 +2 1.6122696062 0.35202140517 S 1 - 1 0.25095401705 1.0000000 +1 0.25095401705 1.0000000 S 1 - 1 0.97478452576E-01 1.0000000 +1 0.97478452576E-01 1.0000000 P 4 - 1 17.479502221 0.11517799182 - 2 10.433943171 -0.41205302672 - 3 1.3623024763 0.78760578076 - 4 0.59239616258 0.15283299018 +1 17.479502221 0.11517799182 +2 10.433943171 -0.41205302672 +3 1.3623024763 0.78760578076 +4 0.59239616258 0.15283299018 P 1 - 1 2.7961737670 1.0000000 +1 2.7961737670 1.0000000 P 1 - 1 0.29766401026 1.0000000 +1 0.29766401026 1.0000000 P 1 - 1 0.96151090240E-01 1.0000000 +1 0.96151090240E-01 1.0000000 D 5 - 1 50.821835991 0.33763474774E-02 - 2 18.884095378 -0.35221408938E-02 - 3 4.2527304630 0.28254216065 - 4 1.8757557092 0.52039372916 - 5 0.77069282849 0.32213541689 +1 50.821835991 0.33763474774E-02 +2 18.884095378 -0.35221408938E-02 +3 4.2527304630 0.28254216065 +4 1.8757557092 0.52039372916 +5 0.77069282849 0.32213541689 D 1 - 1 0.25000000000 1.0000000 +1 0.25000000000 1.0000000 IODINE S 6 - 1 445.90489176 0.20037290389E-02 - 2 23.336842412 -0.14989397324 - 3 19.583446104 0.36436474913 - 4 8.5112089186 -0.75538138199 - 5 2.1996161861 0.82816359356 - 6 1.0668970454 0.42161048110 +1 445.90489176 0.20037290389E-02 +2 23.336842412 -0.14989397324 +3 19.583446104 0.36436474913 +4 8.5112089186 -0.75538138199 +5 2.1996161861 0.82816359356 +6 1.0668970454 0.42161048110 S 2 - 1 11.720547572 -0.16160234511E-01 - 2 1.7625986449 0.35271525193 +1 11.720547572 -0.16160234511E-01 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1.0000000 +1 0.63408011513E-01 1.0000000 D 5 - 1 13.494505735 0.11571042371E-01 - 2 7.0609770411 -0.66746645076E-01 - 3 2.1581835375 0.33978760942 - 4 1.0148541418 0.48523039273 - 5 0.44632672920 0.29682924018 +1 13.494505735 0.11571042371E-01 +2 7.0609770411 -0.66746645076E-01 +3 2.1581835375 0.33978760942 +4 1.0148541418 0.48523039273 +5 0.44632672920 0.29682924018 D 1 - 1 0.17500000000 1.0000000 +1 0.17500000000 1.0000000 BISMUTH S 6 - 1 175.19632102 0.80278879028E-03 - 2 19.820147783 -0.14624461250 - 3 14.960110102 0.37435719885 - 4 6.7065785571 -0.68476017748 - 5 1.7391967524 0.90967322081 - 6 0.94504730591 0.38695797807 +1 175.19632102 0.80278879028E-03 +2 19.820147783 -0.14624461250 +3 14.960110102 0.37435719885 +4 6.7065785571 -0.68476017748 +5 1.7391967524 0.90967322081 +6 0.94504730591 0.38695797807 S 2 - 1 8.4636832909 -0.20037183144E-01 - 2 1.5317838545 0.31054408682 +1 8.4636832909 -0.20037183144E-01 +2 1.5317838545 0.31054408682 S 1 - 1 0.23405391503 1.0000000 +1 0.23405391503 1.0000000 S 1 - 1 0.90268814613E-01 1.0000000 +1 0.90268814613E-01 1.0000000 P 4 - 1 10.672046293 0.14391258793 - 2 7.1992185915 -0.37994608603 - 3 1.5359697528 0.53268032065 - 4 0.72201275727 0.23037698678 +1 10.672046293 0.14391258793 +2 7.1992185915 -0.37994608603 +3 1.5359697528 0.53268032065 +4 0.72201275727 0.23037698678 P 1 - 1 2.8508661858 1.0000000 +1 2.8508661858 1.0000000 P 1 - 1 0.23769418731 1.0000000 +1 0.23769418731 1.0000000 P 1 - 1 0.78768140453E-01 1.0000000 +1 0.78768140453E-01 1.0000000 D 5 - 1 15.834273510 0.85062993231E-02 - 2 7.0956896087 -0.65954380016E-01 - 3 2.3363137007 0.33707163406 - 4 1.1208861366 0.49128719933 - 5 0.50309487376 0.29095930644 +1 15.834273510 0.85062993231E-02 +2 7.0956896087 -0.65954380016E-01 +3 2.3363137007 0.33707163406 +4 1.1208861366 0.49128719933 +5 0.50309487376 0.29095930644 D 1 - 1 0.20000000000 1.0000000 +1 0.20000000000 1.0000000 POLONIUM S 6 - 1 278.13783916 0.91690497839E-03 - 2 19.659291105 -0.14713009283 - 3 15.016229647 0.38790413631 - 4 7.1149978720 -0.67059966298 - 5 1.7879214122 0.91212928327 - 6 0.94021655206 0.29153755200 +1 278.13783916 0.91690497839E-03 +2 19.659291105 -0.14713009283 +3 15.016229647 0.38790413631 +4 7.1149978720 -0.67059966298 +5 1.7879214122 0.91212928327 +6 0.94021655206 0.29153755200 S 2 - 1 8.7584161749 -0.21561417525E-01 - 2 1.6503945866 0.31638990001 +1 8.7584161749 -0.21561417525E-01 +2 1.6503945866 0.31638990001 S 1 - 1 0.26329582133 1.0000000 +1 0.26329582133 1.0000000 S 1 - 1 0.10190654304 1.0000000 +1 0.10190654304 1.0000000 P 4 - 1 10.445945973 0.23631841405 - 2 8.0293101888 -0.45017818996 - 3 1.3588798023 0.44160334658 - 4 0.66829182929 0.14575285544 +1 10.445945973 0.23631841405 +2 8.0293101888 -0.45017818996 +3 1.3588798023 0.44160334658 +4 0.66829182929 0.14575285544 P 1 - 1 2.4460635387 1.0000000 +1 2.4460635387 1.0000000 P 1 - 1 0.27242942777 1.0000000 +1 0.27242942777 1.0000000 P 1 - 1 0.88796031338E-01 1.0000000 +1 0.88796031338E-01 1.0000000 D 5 - 1 18.292670150 0.72030963652E-02 - 2 7.1695578539 -0.66160544754E-01 - 3 2.5029225180 0.34363449378 - 4 1.2115945443 0.50529101033 - 5 0.54713334240 0.28301155453 +1 18.292670150 0.72030963652E-02 +2 7.1695578539 -0.66160544754E-01 +3 2.5029225180 0.34363449378 +4 1.2115945443 0.50529101033 +5 0.54713334240 0.28301155453 D 1 - 1 0.21500000000 1.0000000 +1 0.21500000000 1.0000000 ASTATINE S 6 - 1 303.23376176 0.63504969788E-03 - 2 20.289449240 -0.13823165350 - 3 15.383783126 0.38333193283 - 4 7.4702184232 -0.66837560338 - 5 1.8731608346 0.91545877992 - 6 0.97426847543 0.25559567998 +1 303.23376176 0.63504969788E-03 +2 20.289449240 -0.13823165350 +3 15.383783126 0.38333193283 +4 7.4702184232 -0.66837560338 +5 1.8731608346 0.91545877992 +6 0.97426847543 0.25559567998 S 2 - 1 8.9610112498 -0.23092977605E-01 - 2 1.7804284294 0.31690635939 +1 8.9610112498 -0.23092977605E-01 +2 1.7804284294 0.31690635939 S 1 - 1 0.29269461143 1.0000000 +1 0.29269461143 1.0000000 S 1 - 1 0.11395353119 1.0000000 +1 0.11395353119 1.0000000 P 4 - 1 10.722023134 0.26194870008 - 2 8.4823338656 -0.46607228264 - 3 1.3474291294 0.42119853309 - 4 0.62824011467 0.10643224457 +1 10.722023134 0.26194870008 +2 8.4823338656 -0.46607228264 +3 1.3474291294 0.42119853309 +4 0.62824011467 0.10643224457 P 1 - 1 2.4814896839 1.0000000 +1 2.4814896839 1.0000000 P 1 - 1 0.31036518470 1.0000000 +1 0.31036518470 1.0000000 P 1 - 1 0.10144862043 1.0000000 +1 0.10144862043 1.0000000 D 5 - 1 20.799819604 0.65227965381E-02 - 2 7.1664616770 -0.67780885217E-01 - 3 2.6934397048 0.33954991335 - 4 1.3175112423 0.50899559178 - 5 0.59997066293 0.27526771759 +1 20.799819604 0.65227965381E-02 +2 7.1664616770 -0.67780885217E-01 +3 2.6934397048 0.33954991335 +4 1.3175112423 0.50899559178 +5 0.59997066293 0.27526771759 D 1 - 1 0.23500000000 1.0000000 +1 0.23500000000 1.0000000 RADON S 5 - 1 5187.7442468 0.16097034848E-03 - 2 768.14491207 0.10508214789E-02 - 3 159.35182065 0.27375438093E-02 - 4 21.863432724 -0.55045904905 - 5 18.388689978 0.78321373922 +1 5187.7442468 0.16097034848E-03 +2 768.14491207 0.10508214789E-02 +3 159.35182065 0.27375438093E-02 +4 21.863432724 -0.55045904905 +5 18.388689978 0.78321373922 S 2 - 1 24.816226448 -0.82636797204E-01 - 2 7.2923301677 1.0926256000 +1 24.816226448 -0.82636797204E-01 +2 7.2923301677 1.0926256000 S 1 - 1 2.0850437166 1.0000000 +1 2.0850437166 1.0000000 S 1 - 1 1.0915245945 1.0000000 +1 1.0915245945 1.0000000 S 1 - 1 0.34915708428 1.0000000 +1 0.34915708428 1.0000000 S 1 - 1 0.13648422952 1.0000000 -P 3 - 1 194.68918723 0.26265814046E-03 - 2 11.210013525 0.19952302621 - 3 7.5298316489 -0.45994479561 +1 0.13648422952 1.0000000 P 4 - 1 9.0845000304 -0.23093917426 - 2 6.2631489717 0.39747614192 - 3 2.2545193734 0.83026693838 - 4 1.1180666918 0.51467013112 +1 9.0845000304 -0.23093917426 +2 6.2631489717 0.39747614192 +3 2.2545193734 0.83026693838 +4 1.1180666918 0.51467013112 +P 3 +1 194.68918723 0.26265814046E-03 +2 11.210013525 0.19952302621 +3 7.5298316489 -0.45994479561 P 1 - 1 0.47444492594 1.0000000 +1 0.47444492594 1.0000000 P 1 - 1 0.20172354616 1.0000000 +1 0.20172354616 1.0000000 P 1 - 1 0.79503144392E-01 1.0000000 +1 0.79503144392E-01 1.0000000 D 6 - 1 75.302723665 0.73590238429E-03 - 2 17.965913830 0.89490827389E-02 - 3 7.3741298033 -0.76641663693E-01 - 4 3.2296258578 0.22975404602 - 5 1.7937840508 0.43991495311 - 6 0.94633319732 0.35259395198 +1 75.302723665 0.73590238429E-03 +2 17.965913830 0.89490827389E-02 +3 7.3741298033 -0.76641663693E-01 +4 3.2296258578 0.22975404602 +5 1.7937840508 0.43991495311 +6 0.94633319732 0.35259395198 D 1 - 1 0.46860482223 1.0000000 +1 0.46860482223 1.0000000 D 1 - 1 0.20000000000 1.0000000 +1 0.20000000000 1.0000000 F 1 - 1 0.4180600 1.0000000 +1 2.1000000 1.0000000 F 1 - 1 2.1000000 1.0000000 - +1 0.4180600 1.0000000 +$END +$ECP +RB-ECP GEN 28 3 +1 ----- f-ul potential ----- + -12.3169000 2 3.8431140 +3 ----- s-f potential ----- + 89.5001980 2 5.0365510 + 0.4937610 2 1.9708490 + 12.3169000 2 3.8431140 +3 ----- p-f potential ----- + 58.5689740 2 4.2583410 + 0.4317910 2 1.4707090 + 12.3169000 2 3.8431140 +3 ----- d-f potential ----- + 26.2248980 2 3.0231270 + 0.9628390 2 0.6503830 + 12.3169000 2 3.8431140 +SR-ECP GEN 28 3 +1 ----- f-ul potential ----- + -15.8059920 2 4.6339750 +3 ----- s-f potential ----- + 135.4794300 2 7.4000740 + 17.5344630 2 3.6063790 + 15.8059920 2 4.6339750 +3 ----- p-f potential ----- + 88.3597090 2 6.4848680 + 15.3943720 2 3.2880530 + 15.8059920 2 4.6339750 +3 ----- d-f potential ----- + 29.8889870 2 4.6228410 + 6.6594140 2 2.2469040 + 15.8059920 2 4.6339750 +Y-ECP GEN 28 3 +2 ----- f-ul potential ----- + -19.12219811 2 6.5842120 + -2.43637543 2 3.2921060 +4 ----- s-f potential ----- + 135.15384412 2 7.4880494 + 15.55244130 2 3.7440247 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- p-f potential ----- + 87.78499167 2 6.4453772 + 11.56406599 2 3.2226886 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- d-f potential ----- + 29.70100072 2 4.6584472 + 5.53996847 2 2.3292236 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +ZR-ECP GEN 28 3 +2 ----- f-ul potential ----- + -21.09377605 2 7.5400000 + -3.08069427 2 3.7700000 +4 ----- s-f potential ----- + 150.26759106 2 8.2000000 + 18.97621650 2 4.0897278 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- p-f potential ----- + 99.62212372 2 7.1100000 + 14.16873329 2 3.5967980 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- d-f potential ----- + 35.04512355 2 5.3500000 + 6.11125948 2 2.4918215 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +NB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -22.92954996 2 8.4900000 + -3.66630986 2 4.2500000 +4 ----- s-f potential ----- + 165.17914349 2 8.9000000 + 21.99297437 2 4.4300000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- p-f potential ----- + 111.79441445 2 7.7700000 + 16.63348326 2 3.9600000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- d-f potential ----- + 38.11224880 2 6.0500000 + 8.03916727 2 2.8400000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +MO-ECP GEN 28 3 +2 ----- f-ul potential ----- + -24.80517707 2 9.4500000 + -4.15378155 2 4.7200000 +4 ----- s-f potential ----- + 180.10310850 2 9.7145938 + 24.99722791 2 4.6805004 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- p-f potential ----- + 123.77275231 2 8.1421366 + 19.53022800 2 4.6259863 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- d-f potential ----- + 48.37502229 2 6.6184148 + 8.89205274 2 3.2487516 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +TC-ECP GEN 28 3 +2 ----- f-ul potential ----- + -26.56244747 2 10.4000000 + -4.58568054 2 5.2000000 +4 ----- s-f potential ----- + 195.15916591 2 10.4223462 + 28.09260333 2 5.0365160 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- p-f potential ----- + 135.28456622 2 8.9504494 + 21.80650430 2 4.8544394 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- d-f potential ----- + 54.32972942 2 6.9456968 + 11.15506795 2 3.9705849 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +RU-ECP GEN 28 3 +2 ----- f-ul potential ----- + -28.34061627 2 11.3600000 + -4.94462923 2 5.6800000 +4 ----- s-f potential ----- + 209.82297122 2 11.1052693 + 30.65472642 2 5.4147454 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- p-f potential ----- + 146.33618228 2 9.7712707 + 24.12787723 2 5.0739908 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- d-f potential ----- + 67.51589667 2 7.6714231 + 9.87010415 2 4.1365647 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +RH-ECP GEN 28 3 +2 ----- f-ul potential ----- + -30.09345572 2 12.3100000 + -5.21848192 2 6.1600000 +4 ----- s-f potential ----- + 225.34775353 2 11.7200000 + 32.82318898 2 5.8200000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- p-f potential ----- + 158.70941159 2 10.4200000 + 26.44410049 2 5.4500000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- d-f potential ----- + 62.75862572 2 8.8200000 + 10.97871947 2 3.8700000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +PD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -31.92955431 2 13.2700000 + -5.39821694 2 6.6300000 +4 ----- s-f potential ----- + 240.22904033 2 12.4300000 + 35.17194347 2 6.1707594 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- p-f potential ----- + 170.41727605 2 11.0800000 + 28.47213287 2 5.8295541 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- d-f potential ----- + 69.01384488 2 9.5100000 + 11.75086158 2 4.1397811 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +AG-ECP GEN 28 3 +2 ----- f-ul potential ----- + -33.68992012 2 14.2200000 + -5.53112021 2 7.1100000 +4 ----- s-f potential ----- + 255.13936452 2 13.1300000 + 36.86612154 2 6.5100000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- p-f potential ----- + 182.18186871 2 11.7400000 + 30.35775148 2 6.2000000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- d-f potential ----- + 73.71926087 2 10.2100000 + 12.50211712 2 4.3800000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +CD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -35.47662555 2 15.1847957 + -5.61767685 2 7.5923978 +4 ----- s-f potential ----- + 270.00948324 2 13.8358689 + 38.76730798 2 6.8572704 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- p-f potential ----- + 193.82962939 2 12.4049710 + 31.89652523 2 6.5677995 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- d-f potential ----- + 79.19364700 2 10.8969253 + 13.23082674 2 4.6411649 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +IN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -13.72807800 2 12.53905600 + -18.20686600 2 12.55256100 +4 ----- s-f potential ----- + 281.12235000 2 15.39282200 + 61.90147000 2 8.05586400 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- p-f potential ----- + 67.46215400 2 13.92867200 + 134.94925000 2 13.34723400 + 14.74614000 2 7.61413200 + 29.63926200 2 7.31836500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- d-f potential ----- + 35.49325400 2 14.03471500 + 53.17877300 2 14.51161600 + 9.17728100 2 5.55055000 + 12.39241000 2 5.05941500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +SN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -12.57633300 2 12.28234800 + -16.59594400 2 12.27215000 +4 ----- s-f potential ----- + 279.98868200 2 17.42041400 + 62.37781000 2 7.63115500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- p-f potential ----- + 66.16252300 2 16.13102400 + 132.17439600 2 15.62807700 + 16.33941700 2 7.32560800 + 32.48895900 2 6.94251900 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- d-f potential ----- + 36.38744100 2 15.51497600 + 54.50784100 2 15.18816000 + 8.69682300 2 5.45602400 + 12.84020800 2 5.36310500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +SB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.36680100 2 14.44497800 + -20.29613800 2 14.44929500 +4 ----- s-f potential ----- + 281.07158100 2 16.33086500 + 61.71660400 2 8.55654200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- p-f potential ----- + 67.45738000 2 14.47033700 + 134.93350300 2 13.81619400 + 14.71634400 2 8.42492400 + 29.51851200 2 8.09272800 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- d-f potential ----- + 35.44781500 2 14.88633100 + 53.14346600 2 15.14631900 + 9.17922300 2 5.90826700 + 13.24025300 2 5.59432200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +TE-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.74545000 2 15.20616800 + -20.74244800 2 15.20170200 +4 ----- s-f potential ----- + 281.04584300 2 16.81447300 + 61.62065600 2 8.79352600 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- p-f potential ----- + 67.44946400 2 14.87780100 + 134.90430400 2 14.26973100 + 14.68954700 2 8.72443500 + 29.41506300 2 8.29151500 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- d-f potential ----- + 35.43205700 2 15.20500800 + 53.13568700 2 15.22584800 + 9.06980200 2 6.07176900 + 13.12230400 2 5.80476000 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +I-ECP GEN 28 3 +4 ----- f-ul potential ----- + -21.84204000 2 19.45860900 + -28.46819100 2 19.34926000 + -0.24371300 2 4.82376700 + -0.32080400 2 4.88431500 +7 ----- s-f potential ----- + 49.99429300 2 40.01583500 + 281.02531700 2 17.42974700 + 61.57332600 2 9.00548400 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +8 ----- p-f potential ----- + 67.44284100 2 15.35546600 + 134.88113700 2 14.97183300 + 14.67505100 2 8.96016400 + 29.37566600 2 8.25909600 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +10 ----- d-f potential ----- + 35.43952900 2 15.06890800 + 53.17605700 2 14.55532200 + 9.06719500 2 6.71864700 + 13.20693700 2 6.45639300 + 0.08933500 2 1.19177900 + 0.05238000 2 1.29115700 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +XE-ECP GEN 28 3 +4 ----- f-ul potential ----- + -23.08929500 2 20.88155700 + -30.07447500 2 20.78344300 + -0.28822700 2 5.25338900 + -0.38692400 2 5.36118800 +7 ----- s-f potential ----- + 49.99796200 2 40.00518400 + 281.01330300 2 17.81221400 + 61.53825500 2 9.30415000 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +8 ----- p-f potential ----- + 67.43914200 2 15.70177200 + 134.87471100 2 15.25860800 + 14.66330000 2 9.29218400 + 29.35473000 2 8.55900300 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +10 ----- d-f potential ----- + 35.43690800 2 15.18560000 + 53.19577200 2 14.28450000 + 9.04623200 2 7.12188900 + 13.22368100 2 6.99196300 + 0.08485300 2 0.62394600 + 0.04415500 2 0.64728400 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +CS-ECP GEN 46 3 +1 ----- f-ul potential ----- + -28.8843090 2 3.1232690 +3 ----- s-f potential ----- + 84.5477300 2 4.0797500 + 16.6541730 2 2.4174060 + 28.8843090 2 3.1232690 +3 ----- p-f potential ----- + 157.0490590 2 5.5140800 + 26.4233070 2 2.1603160 + 28.8843090 2 3.1232690 +3 ----- d-f potential ----- + 13.1727530 2 1.8074100 + 3.3428330 2 0.8581820 + 28.8843090 2 3.1232690 +BA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -33.4731740 2 3.5894650 +3 ----- s-f potential ----- + 427.8458160 2 9.5269860 + 204.4175300 2 4.4875100 + 33.4731740 2 3.5894650 +3 ----- p-f potential ----- + 293.6058640 2 8.3159300 + 294.1933160 2 4.2922170 + 33.4731740 2 3.5894650 +3 ----- d-f potential ----- + 112.5504020 2 5.9161080 + 181.7826210 2 2.8748420 + 33.4731740 2 3.5894650 +LA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -36.0100160 2 4.0286000 +3 ----- s-f potential ----- + 91.9321770 2 3.3099000 + -3.7887640 2 1.6550000 + 36.0100160 2 4.0286000 +3 ----- p-f potential ----- + 63.7594860 2 2.8368000 + -0.6479580 2 1.4184000 + 36.0100160 2 4.0286000 +3 ----- d-f potential ----- + 36.1161730 2 2.0213000 + 0.2191140 2 1.0107000 + 36.0100160 2 4.0286000 +CE-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 580.08345700 2 20.13782900 +1 ----- p-h potential ----- + 310.30283300 2 15.99848200 +1 ----- d-h potential ----- + 167.81394400 2 14.97418700 +1 ----- f-h potential ----- + -49.39022900 2 23.40245500 +1 ----- g-h potential ----- + -21.33187900 2 16.57055300 +PR-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 577.57312200 2 20.76627800 +1 ----- p-h potential ----- + 295.78584600 2 16.07844800 +1 ----- d-h potential ----- + 150.86705500 2 14.70508900 +1 ----- f-h potential ----- + -48.73676600 2 23.37896900 +1 ----- g-h potential ----- + -22.32948800 2 17.44713800 +ND-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 574.37098000 2 21.35226700 +1 ----- p-h potential ----- + 280.94644000 2 16.11926500 +1 ----- d-h potential ----- + 138.67062700 2 14.49410300 +1 ----- f-h potential ----- + -47.52266800 2 23.18386000 +1 ----- g-h potential ----- + -23.34458700 2 18.34417400 +PM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 575.39574900 2 21.94286500 +1 ----- p-h potential ----- + 281.70451400 2 16.55516100 +1 ----- d-h potential ----- + 123.52473700 2 13.96030800 +1 ----- f-h potential ----- + -50.74151100 2 24.03354600 +1 ----- g-h potential ----- + -24.37251000 2 19.26024500 +SM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 572.98533200 2 22.34447100 +1 ----- p-h potential ----- + 272.35914500 2 16.69459000 +1 ----- d-h potential ----- + 115.29390000 2 13.72770500 +1 ----- f-h potential ----- + -51.10839200 2 24.05909200 +1 ----- g-h potential ----- + -25.42188500 2 20.19724900 +EU-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 607.65933100 2 23.47138400 +1 ----- p-h potential ----- + 264.38547600 2 16.77247900 +1 ----- d-h potential ----- + 115.38137500 2 13.98134300 +1 ----- f-h potential ----- + -49.40079400 2 23.96288800 +1 ----- g-h potential ----- + -26.74827300 2 21.23245800 +GD-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 637.20086900 2 24.60215100 +1 ----- p-h potential ----- + 261.68960100 2 16.88925000 +1 ----- d-h potential ----- + 106.85653300 2 13.64335800 +1 ----- f-h potential ----- + -50.68359000 2 24.12691700 +1 ----- g-h potential ----- + -27.57963000 2 22.13188700 +TB-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 668.59715500 2 24.95295600 +1 ----- p-h potential ----- + 266.98047500 2 17.61089900 +1 ----- d-h potential ----- + 97.50659600 2 12.97600900 +1 ----- f-h potential ----- + -52.17575700 2 24.24886900 +1 ----- g-h potential ----- + -28.69426800 2 23.13067200 +DY-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 705.67122100 2 26.42958600 +1 ----- p-h potential ----- + 254.86698900 2 17.31703400 +1 ----- d-h potential ----- + 95.04518700 2 12.91359900 +1 ----- f-h potential ----- + -54.57409300 2 24.90787800 +1 ----- g-h potential ----- + -29.82827700 2 24.14875300 +HO-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 755.70313600 2 28.39725700 +1 ----- p-h potential ----- + 253.55199800 2 17.43863300 +1 ----- d-h potential ----- + 89.63567700 2 12.43421200 +1 ----- f-h potential ----- + -55.48203600 2 25.38701000 +1 ----- g-h potential ----- + -30.99112500 2 25.18850100 +ER-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 800.95287600 2 29.79859200 +1 ----- p-h potential ----- + 262.01986900 2 18.11423700 +1 ----- d-h potential ----- + 80.17055200 2 11.36958700 +1 ----- f-h potential ----- + -42.33628500 2 21.82123300 +1 ----- g-h potential ----- + -32.18527800 2 26.25073500 +TM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 845.51074300 2 31.14412200 +1 ----- p-h potential ----- + 258.58523900 2 18.09235300 +1 ----- d-h potential ----- + 80.72905900 2 11.46915900 +1 ----- f-h potential ----- + -48.70126600 2 23.60554400 +1 ----- g-h potential ----- + -33.39549600 2 27.32978100 +YB-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 891.01377700 2 32.42448400 +1 ----- p-h potential ----- + 264.03695300 2 18.65623200 +1 ----- d-h potential ----- + 73.92391900 2 10.49022200 +1 ----- f-h potential ----- + -39.59217300 2 20.77418300 +1 ----- g-h potential ----- + -34.63863800 2 28.43102800 +LU-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 989.99558400 2 35.16209700 +1 ----- p-h potential ----- + 278.86565200 2 19.46440200 +1 ----- d-h potential ----- + 71.00917800 2 10.00686500 +1 ----- f-h potential ----- + -47.40589000 2 23.51793200 +1 ----- g-h potential ----- + -35.55714600 2 29.41223800 +HF-ECP GEN 60 3 +1 ----- f-ul potential ----- + 10.04672251 2 1.78576984 +3 ----- s-f potential ----- + 1499.28471073 2 14.76995900 + 40.28210136 2 7.38497940 + -10.04672251 2 1.78576984 +3 ----- p-f potential ----- + 397.73300533 2 9.84948950 + 19.31640586 2 4.92474450 + -10.04672251 2 1.78576984 +3 ----- d-f potential ----- + 101.32980526 2 6.09675640 + 5.87343821 2 3.04837820 + -10.04672251 2 1.78576984 +TA-ECP GEN 60 3 +1 ----- f-ul potential ----- + 12.01796094 2 2.01788111 +3 ----- s-f potential ----- + 1345.88064703 2 14.54640770 + 36.76680620 2 7.27320380 + -12.01796094 2 2.01788111 +3 ----- p-f potential ----- + 378.42530145 2 9.93556529 + 22.29309086 2 4.96778243 + -12.01796094 2 2.01788111 +3 ----- d-f potential ----- + 104.88395571 2 6.34737691 + 8.75584805 2 3.17368846 + -12.01796094 2 2.01788111 +W-ECP GEN 60 3 +1 ----- f-ul potential ----- + 14.15257947 2 2.25888846 +3 ----- s-f potential ----- + 1192.39588226 2 14.32285640 + 32.52293315 2 7.16142810 + -14.15257947 2 2.25888846 +3 ----- p-f potential ----- + 359.03196711 2 10.02164110 + 24.03038019 2 5.01082040 + -14.15257947 2 2.25888846 +3 ----- d-f potential ----- + 108.30134897 2 6.59799743 + 10.98252827 2 3.29899871 + -14.15257947 2 2.25888846 +RE-ECP GEN 60 3 +1 ----- f-ul potential ----- + 16.44985227 2 2.50865059 +3 ----- s-f potential ----- + 1038.95157226 2 14.09930510 + 29.56173830 2 7.04965250 + -16.44985227 2 2.50865059 +3 ----- p-f potential ----- + 339.54350965 2 10.10771690 + 24.91369646 2 5.05385830 + -16.44985227 2 2.50865059 +3 ----- d-f potential ----- + 111.69965275 2 6.84861794 + 12.62432927 2 3.42430897 + -16.44985227 2 2.50865059 +OS-ECP GEN 60 3 +1 ----- f-ul potential ----- + 18.90945701 2 2.76707510 +3 ----- s-f potential ----- + 885.40571914 2 13.87575390 + 25.96704014 2 6.93787690 + -18.90945701 2 2.76707510 +3 ----- p-f potential ----- + 320.08390185 2 10.19379260 + 26.14876493 2 5.09689620 + -18.90945701 2 2.76707510 +3 ----- d-f potential ----- + 115.04484313 2 7.09923846 + 13.62257457 2 3.54961923 + -18.90945701 2 2.76707510 +IR-ECP GEN 60 3 +1 ----- f-ul potential ----- + 21.53103107 2 3.03407192 +3 ----- s-f potential ----- + 732.26919978 2 13.65220260 + 26.48472087 2 6.82610130 + -21.53103107 2 3.03407192 +3 ----- p-f potential ----- + 299.48947357 2 10.27986840 + 26.46623354 2 5.13993410 + -21.53103107 2 3.03407192 +3 ----- d-f potential ----- + 124.45759451 2 7.34985897 + 14.03599518 2 3.67492949 + -21.53103107 2 3.03407192 +PT-ECP GEN 60 3 +1 ----- f-ul potential ----- + 24.31437573 2 3.30956857 +3 ----- s-f potential ----- + 579.22386092 2 13.42865130 + 29.66949062 2 6.71432560 + -24.31437573 2 3.30956857 +3 ----- p-f potential ----- + 280.86077422 2 10.36594420 + 26.74538204 2 5.18297210 + -24.31437573 2 3.30956857 +3 ----- d-f potential ----- + 120.39644429 2 7.60047949 + 15.81092058 2 3.80023974 + -24.31437573 2 3.30956857 +AU-ECP GEN 60 3 +2 ----- f-ul potential ----- + 30.49008890 2 4.78982000 + 5.17107381 2 2.39491000 +4 ----- s-f potential ----- + 426.84667920 2 13.20510000 + 37.00708285 2 6.60255000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- p-f potential ----- + 261.19958038 2 10.45202000 + 26.96249604 2 5.22601000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- d-f potential ----- + 124.79066561 2 7.85110000 + 16.30072573 2 3.92555000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +HG-ECP GEN 60 3 +1 ----- f-ul potential ----- + 30.36499643 2 3.88579112 +3 ----- s-f potential ----- + 275.73721174 2 12.98154870 + 49.08921249 2 6.49077440 + -30.36499643 2 3.88579112 +3 ----- p-f potential ----- + 241.54007398 2 10.53809580 + 27.39659081 2 5.26904790 + -30.36499643 2 3.88579112 +3 ----- d-f potential ----- + 127.86700761 2 8.10172051 + 16.60831151 2 4.05086026 + -30.36499643 2 3.88579112 +TL-ECP GEN 60 3 +4 ----- f-ul potential ----- + 15.82548800 2 5.62639900 + 21.10402100 2 5.54895200 + 2.91512700 2 2.87494600 + 3.89690300 2 2.82145100 +6 ----- s-f potential ----- + 281.28466300 2 12.16780500 + 62.43425100 2 8.29490900 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- p-f potential ----- + 4.63340800 2 7.15149200 + 9.34175600 2 5.17286500 + 72.29925300 2 9.89107200 + 144.55803700 2 9.00339100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- d-f potential ----- + 35.94303900 2 7.13021800 + 53.90959300 2 6.92690600 + 10.38193900 2 5.41757000 + 15.58382200 2 5.13868100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +PB-ECP GEN 60 3 +2 ----- f-ul potential ----- + 12.20989200 2 3.88751200 + 16.19029100 2 3.81196300 +4 ----- s-f potential ----- + 281.28549900 2 12.29630300 + 62.52021700 2 8.63263400 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- p-f potential ----- + 72.27689700 2 10.24179000 + 144.59108300 2 8.92417600 + 4.75869300 2 6.58134200 + 9.94062100 2 6.25540300 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- d-f potential ----- + 35.84850700 2 7.75433600 + 53.72434200 2 7.72028100 + 10.11525600 2 4.97026400 + 14.83373100 2 4.56378900 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +BI-ECP GEN 60 3 +2 ----- f-ul potential ----- + 13.71338300 2 4.21454600 + 18.19430800 2 4.13340000 +4 ----- s-f potential ----- + 283.26422700 2 13.04309000 + 62.47195900 2 8.22168200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- p-f potential ----- + 72.00149900 2 10.46777700 + 144.00227700 2 9.11890100 + 5.00794500 2 6.75479100 + 9.99155000 2 6.25259200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- d-f potential ----- + 36.39625900 2 8.08147400 + 54.59766400 2 7.89059500 + 9.98429400 2 4.95555600 + 14.98148500 2 4.70455900 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +PO-ECP GEN 60 3 +4 ----- f-ul potential ----- + 17.42829500 2 5.01327000 + 23.38035300 2 4.98464000 + 0.16339200 2 1.32676000 + 0.32456600 2 1.52875800 +6 ----- s-f potential ----- + 283.24470600 2 13.27722700 + 62.39646100 2 8.39951800 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- p-f potential ----- + 71.99171600 2 10.66568200 + 143.97187100 2 9.28375300 + 4.94961500 2 6.87274900 + 9.74049900 2 6.32615000 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- d-f potential ----- + 36.37838300 2 8.21486600 + 54.56271500 2 8.00869600 + 9.88949900 2 5.05522700 + 14.69387700 2 4.78255300 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +AT-ECP GEN 60 3 +4 ----- f-ul potential ----- + 19.87019800 2 5.81216300 + 26.41645200 2 5.75371500 + 0.99497000 2 2.51347200 + 1.49070100 2 2.53626100 +7 ----- s-f potential ----- + 49.95715800 2 30.20083200 + 283.21037100 2 13.61230600 + 62.28105200 2 8.52934000 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- p-f potential ----- + 71.98237100 2 10.85406500 + 143.90353200 2 9.46822900 + 4.87175900 2 7.03111400 + 8.98305900 2 6.14385800 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- d-f potential ----- + 36.36323700 2 8.31351500 + 54.54897000 2 7.99896500 + 9.77628500 2 5.17996600 + 14.26475500 2 4.94222600 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +RN-ECP GEN 60 3 +4 ----- f-ul potential ----- + 21.79729000 2 6.34857100 + 28.94680500 2 6.29594900 + 1.44736500 2 2.88211800 + 2.17796400 2 2.90804800 +7 ----- s-f potential ----- + 49.96555100 2 30.15124200 + 283.07000000 2 14.52124100 + 62.00287000 2 8.05203800 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- p-f potential ----- + 71.96911900 2 11.00994200 + 143.86055900 2 9.61762500 + 4.71476100 2 7.33600800 + 9.01306500 2 6.40625300 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- d-f potential ----- + 36.36836500 2 8.36922000 + 54.55176100 2 8.11697500 + 9.63448700 2 5.35365600 + 14.38790200 2 5.09721200 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +$END diff --git a/data/basis/def2-svp b/data/basis/def2-svp index 00421c5f..010cc37e 100644 --- a/data/basis/def2-svp +++ b/data/basis/def2-svp @@ -1,2366 +1,4279 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: def2-SVP +! Description: def2-SVP +! Role: orbital +! Version: 1 (Data from Turbomole 7.3) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN S 3 - 1 13.0107010 0.19682158E-01 - 2 1.9622572 0.13796524 - 3 0.44453796 0.47831935 +1 13.0107010 0.19682158E-01 +2 1.9622572 0.13796524 +3 0.44453796 0.47831935 S 1 - 1 0.12194962 1.0000000 +1 0.12194962 1.0000000 P 1 - 1 0.8000000 1.0000000 +1 0.8000000 1.0000000 HELIUM S 3 - 1 38.354936737 0.23814288905E-01 - 2 5.7689081479 0.15490906777 - 3 1.2399407035 0.46998096633 +1 38.354936737 0.23814288905E-01 +2 5.7689081479 0.15490906777 +3 1.2399407035 0.46998096633 S 1 - 1 0.29757815953 1.0000000 +1 0.29757815953 1.0000000 P 1 - 1 1.0000000 1.0000000 +1 1.0000000 1.0000000 LITHIUM S 5 - 1 266.27785516 0.64920150325E-02 - 2 40.069783447 0.47747863215E-01 - 3 9.0559944389 0.20268796111 - 4 2.4503009051 0.48606574817 - 5 0.72209571855 0.43626977955 +1 266.27785516 0.64920150325E-02 +2 40.069783447 0.47747863215E-01 +3 9.0559944389 0.20268796111 +4 2.4503009051 0.48606574817 +5 0.72209571855 0.43626977955 S 1 - 1 0.52810884721E-01 1.0000000 +1 0.52810884721E-01 1.0000000 S 1 - 1 0.20960948798E-01 1.0000000 +1 0.20960948798E-01 1.0000000 P 2 - 1 1.4500000 0.2586000 - 2 0.3000000 1.0000000 +1 1.4500000 0.2586000 +2 0.3000000 1.0000000 P 1 - 1 0.0820000 1.0000000 +1 0.0820000 1.0000000 BERYLLIUM S 5 - 1 515.18616125 0.55615307983E-02 - 2 77.511037595 0.41190068062E-01 - 3 17.552481693 0.17913378108 - 4 4.8028940596 0.44736716455 - 5 1.4516214316 0.42009581920 +1 515.18616125 0.55615307983E-02 +2 77.511037595 0.41190068062E-01 +3 17.552481693 0.17913378108 +4 4.8028940596 0.44736716455 +5 1.4516214316 0.42009581920 S 1 - 1 0.13281633620 1.0000000 +1 0.13281633620 1.0000000 S 1 - 1 0.45837372213E-01 1.0000000 +1 0.45837372213E-01 1.0000000 P 3 - 1 3.6316917145 -0.29033998305E-01 - 2 0.71695694366 -0.16877854032 - 3 0.19541932860 -0.51403419628 +1 3.6316917145 -0.29033998305E-01 +2 0.71695694366 -0.16877854032 +3 0.19541932860 -0.51403419628 P 1 - 1 0.60515465890E-01 1.0000000 +1 0.60515465890E-01 1.0000000 BORON S 5 - 1 839.31830086 -0.55929201074E-02 - 2 126.26464843 -0.41565520771E-01 - 3 28.620600763 -0.18299816983 - 4 7.8793722710 -0.46540391866 - 5 2.4088857172 -0.44173884791 +1 839.31830086 -0.55929201074E-02 +2 126.26464843 -0.41565520771E-01 +3 28.620600763 -0.18299816983 +4 7.8793722710 -0.46540391866 +5 2.4088857172 -0.44173884791 S 1 - 1 0.25105109036 1.0000000 +1 0.25105109036 1.0000000 S 1 - 1 0.83648866069E-01 1.0000000 +1 0.83648866069E-01 1.0000000 P 3 - 1 6.0332223619 -0.35603672456E-01 - 2 1.2499157866 -0.19895775769 - 3 0.33871676350 -0.50850202618 +1 6.0332223619 -0.35603672456E-01 +2 1.2499157866 -0.19895775769 +3 0.33871676350 -0.50850202618 P 1 - 1 0.96415632351E-01 1.0000000 +1 0.96415632351E-01 1.0000000 D 1 - 1 0.5000000 1.0000000 +1 0.5000000 1.0000000 CARBON S 5 - 1 1238.4016938 0.54568832082E-02 - 2 186.29004992 0.40638409211E-01 - 3 42.251176346 0.18025593888 - 4 11.676557932 0.46315121755 - 5 3.5930506482 0.44087173314 +1 1238.4016938 0.54568832082E-02 +2 186.29004992 0.40638409211E-01 +3 42.251176346 0.18025593888 +4 11.676557932 0.46315121755 +5 3.5930506482 0.44087173314 S 1 - 1 0.40245147363 1.0000000 +1 0.40245147363 1.0000000 S 1 - 1 0.13090182668 1.0000000 +1 0.13090182668 1.0000000 P 3 - 1 9.4680970621 0.38387871728E-01 - 2 2.0103545142 0.21117025112 - 3 0.54771004707 0.51328172114 +1 9.4680970621 0.38387871728E-01 +2 2.0103545142 0.21117025112 +3 0.54771004707 0.51328172114 P 1 - 1 0.15268613795 1.0000000 +1 0.15268613795 1.0000000 D 1 - 1 0.8000000 1.0000000 +1 0.8000000 1.0000000 NITROGEN S 5 - 1 1712.8415853 -0.53934125305E-02 - 2 257.64812677 -0.40221581118E-01 - 3 58.458245853 -0.17931144990 - 4 16.198367905 -0.46376317823 - 5 5.0052600809 -0.44171422662 +1 1712.8415853 -0.53934125305E-02 +2 257.64812677 -0.40221581118E-01 +3 58.458245853 -0.17931144990 +4 16.198367905 -0.46376317823 +5 5.0052600809 -0.44171422662 S 1 - 1 0.58731856571 1.0000000 +1 0.58731856571 1.0000000 S 1 - 1 0.18764592253 1.0000000 +1 0.18764592253 1.0000000 P 3 - 1 13.571470233 -0.40072398852E-01 - 2 2.9257372874 -0.21807045028 - 3 0.79927750754 -0.51294466049 +1 13.571470233 -0.40072398852E-01 +2 2.9257372874 -0.21807045028 +3 0.79927750754 -0.51294466049 P 1 - 1 0.21954348034 1.0000000 +1 0.21954348034 1.0000000 D 1 - 1 1.0000000 1.0000000 +1 1.0000000 1.0000000 OXYGEN S 5 - 1 2266.1767785 -0.53431809926E-02 - 2 340.87010191 -0.39890039230E-01 - 3 77.363135167 -0.17853911985 - 4 21.479644940 -0.46427684959 - 5 6.6589433124 -0.44309745172 +1 2266.1767785 -0.53431809926E-02 +2 340.87010191 -0.39890039230E-01 +3 77.363135167 -0.17853911985 +4 21.479644940 -0.46427684959 +5 6.6589433124 -0.44309745172 S 1 - 1 0.80975975668 1.0000000 +1 0.80975975668 1.0000000 S 1 - 1 0.25530772234 1.0000000 +1 0.25530772234 1.0000000 P 3 - 1 17.721504317 0.43394573193E-01 - 2 3.8635505440 0.23094120765 - 3 1.0480920883 0.51375311064 +1 17.721504317 0.43394573193E-01 +2 3.8635505440 0.23094120765 +3 1.0480920883 0.51375311064 P 1 - 1 0.27641544411 1.0000000 +1 0.27641544411 1.0000000 D 1 - 1 1.2000000 1.0000000 +1 1.2000000 1.0000000 FLUORINE S 5 - 1 2894.8325990 -0.53408255515E-02 - 2 435.41939120 -0.39904258866E-01 - 3 98.843328866 -0.17912768038 - 4 27.485198001 -0.46758090825 - 5 8.5405498171 -0.44653131020 +1 2894.8325990 -0.53408255515E-02 +2 435.41939120 -0.39904258866E-01 +3 98.843328866 -0.17912768038 +4 27.485198001 -0.46758090825 +5 8.5405498171 -0.44653131020 S 1 - 1 1.0654578038 1.0000000 +1 1.0654578038 1.0000000 S 1 - 1 0.33247346748 1.0000000 +1 0.33247346748 1.0000000 P 3 - 1 22.696633924 -0.45212874436E-01 - 2 4.9872339257 -0.23754317067 - 3 1.3491613954 -0.51287353587 +1 22.696633924 -0.45212874436E-01 +2 4.9872339257 -0.23754317067 +3 1.3491613954 -0.51287353587 P 1 - 1 0.34829881977 1.0000000 +1 0.34829881977 1.0000000 D 1 - 1 1.4000000 1.0000000 +1 1.4000000 1.0000000 NEON S 5 - 1 3598.9736625 -0.53259297003E-02 - 2 541.32073112 -0.39817417969E-01 - 3 122.90450062 -0.17914358188 - 4 34.216617022 -0.46893582977 - 5 10.650584124 -0.44782537577 +1 3598.9736625 -0.53259297003E-02 +2 541.32073112 -0.39817417969E-01 +3 122.90450062 -0.17914358188 +4 34.216617022 -0.46893582977 +5 10.650584124 -0.44782537577 S 1 - 1 1.3545953960 1.0000000 +1 1.3545953960 1.0000000 S 1 - 1 0.41919362639 1.0000000 +1 0.41919362639 1.0000000 P 3 - 1 28.424053785 -0.46031944795E-01 - 2 6.2822510953 -0.23993183041 - 3 1.6978715079 -0.50871724964 +1 28.424053785 -0.46031944795E-01 +2 6.2822510953 -0.23993183041 +3 1.6978715079 -0.50871724964 P 1 - 1 0.43300700172 1.0000000 +1 0.43300700172 1.0000000 D 1 - 1 1.8880000 1.0000000 +1 1.8880000 1.0000000 SODIUM S 5 - 1 4098.2003908 -0.58535911879E-02 - 2 616.49374031 -0.43647161872E-01 - 3 139.96644001 -0.19431465884 - 4 39.073441051 -0.48685065731 - 5 11.929847205 -0.41881705137 +1 4098.2003908 -0.58535911879E-02 +2 616.49374031 -0.43647161872E-01 +3 139.96644001 -0.19431465884 +4 39.073441051 -0.48685065731 +5 11.929847205 -0.41881705137 S 3 - 1 20.659966030 0.85949689854E-01 - 2 1.9838860978 -0.56359144041 - 3 0.64836323942 -0.51954009048 +1 20.659966030 0.85949689854E-01 +2 1.9838860978 -0.56359144041 +3 0.64836323942 -0.51954009048 S 1 - 1 0.52443967404E-01 1.0000000 +1 0.52443967404E-01 1.0000000 S 1 - 1 0.28048160742E-01 1.0000000 +1 0.28048160742E-01 1.0000000 P 5 - 1 75.401862017 0.154353625324E-01 - 2 17.274818978 0.997382931840E-01 - 3 5.1842347425 0.312095939659 - 4 1.6601211973 0.492956748074 - 5 0.51232528958 0.324203983180 +1 75.401862017 0.154353625324E-01 +2 17.274818978 0.997382931840E-01 +3 5.1842347425 0.312095939659 +4 1.6601211973 0.492956748074 +5 0.51232528958 0.324203983180 P 1 - 1 0.0520000 1.0000000 +1 0.0520000 1.0000000 D 1 - 1 0.1310000 1.0000000 +1 0.1310000 1.0000000 MAGNESIUM S 5 - 1 4953.8339196 -0.57778967498E-02 - 2 745.18044154 -0.43124761082E-01 - 3 169.21604972 -0.19268216987 - 4 47.300672019 -0.48641439116 - 5 14.461336973 -0.42550894077 +1 4953.8339196 -0.57778967498E-02 +2 745.18044154 -0.43124761082E-01 +3 169.21604972 -0.19268216987 +4 47.300672019 -0.48641439116 +5 14.461336973 -0.42550894077 S 3 - 1 24.768174789 0.87956969984E-01 - 2 2.4940945349 -0.55165058128 - 3 0.87807584533 -0.53443294833 +1 24.768174789 0.87956969984E-01 +2 2.4940945349 -0.55165058128 +3 0.87807584533 -0.53443294833 S 1 - 1 0.87212782497E-01 1.0000000 +1 0.87212782497E-01 1.0000000 S 1 - 1 0.33599293780E-01 1.0000000 +1 0.33599293780E-01 1.0000000 P 5 - 1 98.053010494 -0.14480564601E-01 - 2 22.586932277 -0.95495750787E-01 - 3 6.8391509842 -0.30787672651 - 4 2.2332843818 -0.49936292886 - 5 0.71606599387 -0.31503476213 +1 98.053010494 -0.14480564601E-01 +2 22.586932277 -0.95495750787E-01 +3 6.8391509842 -0.30787672651 +4 2.2332843818 -0.49936292886 +5 0.71606599387 -0.31503476213 P 1 - 1 0.18914796195 1.0000000 +1 0.18914796195 1.0000000 P 1 - 1 0.53768755187E-01 1.0000000 +1 0.53768755187E-01 1.0000000 D 1 - 1 0.1010000 1.0000000 +1 0.1010000 1.0000000 ALUMINUM S 5 - 1 5887.5727030 0.13483347987E-02 - 2 885.61225996 0.10071576809E-01 - 3 201.13604899 0.45132454056E-01 - 4 56.284974674 0.11461268043 - 5 17.229551243 0.10159608943 +1 5887.5727030 0.13483347987E-02 +2 885.61225996 0.10071576809E-01 +3 201.13604899 0.45132454056E-01 +4 56.284974674 0.11461268043 +5 17.229551243 0.10159608943 S 3 - 1 29.340249922 0.69347454208E-01 - 2 3.0439630420 -0.42528117679 - 3 1.1285539518 -0.41449832210 +1 29.340249922 0.69347454208E-01 +2 3.0439630420 -0.42528117679 +3 1.1285539518 -0.41449832210 S 1 - 1 0.14234175160 1.0000000 +1 0.14234175160 1.0000000 S 1 - 1 0.54400192313E-01 1.0000000 +1 0.54400192313E-01 1.0000000 P 5 - 1 145.11918809 0.63963373134E-02 - 2 33.717894833 0.44189359965E-01 - 3 10.369863083 0.15581575993 - 4 3.5135616036 0.28635286951 - 5 1.1980050273 0.22921423248 +1 145.11918809 0.63963373134E-02 +2 33.717894833 0.44189359965E-01 +3 10.369863083 0.15581575993 +4 3.5135616036 0.28635286951 +5 1.1980050273 0.22921423248 P 1 - 1 0.26583005913 1.0000000 +1 0.26583005913 1.0000000 P 1 - 1 0.71003361994E-01 1.0000000 +1 0.71003361994E-01 1.0000000 D 1 - 1 0.3000000 1.0000000 +1 0.3000000 1.0000000 SILICON S 5 - 1 6903.7118686 0.13373962995E-02 - 2 1038.4346419 0.99966546241E-02 - 3 235.87581480 0.44910165101E-01 - 4 66.069385169 0.11463638540 - 5 20.247945761 0.10280063858 +1 6903.7118686 0.13373962995E-02 +2 1038.4346419 0.99966546241E-02 +3 235.87581480 0.44910165101E-01 +4 66.069385169 0.11463638540 +5 20.247945761 0.10280063858 S 3 - 1 34.353481730 0.70837285010E-01 - 2 3.6370788192 -0.43028836252 - 3 1.4002048599 -0.41382774969 +1 34.353481730 0.70837285010E-01 +2 3.6370788192 -0.43028836252 +3 1.4002048599 -0.41382774969 S 1 - 1 0.20484414805 1.0000000 +1 0.20484414805 1.0000000 S 1 - 1 0.77994095468E-01 1.0000000 +1 0.77994095468E-01 1.0000000 P 5 - 1 179.83907373 0.61916656462E-02 - 2 41.907258846 0.43399431982E-01 - 3 12.955294367 0.15632019351 - 4 4.4383267393 0.29419996982 - 5 1.5462247904 0.23536823814 +1 179.83907373 0.61916656462E-02 +2 41.907258846 0.43399431982E-01 +3 12.955294367 0.15632019351 +4 4.4383267393 0.29419996982 +5 1.5462247904 0.23536823814 P 1 - 1 0.35607612302 1.0000000 +1 0.35607612302 1.0000000 P 1 - 1 0.10008513762 1.0000000 +1 0.10008513762 1.0000000 D 1 - 1 0.3500000 1.0000000 +1 0.3500000 1.0000000 PHOSPHORUS S 5 - 1 8002.4795106 0.57503489302E-02 - 2 1203.6813590 0.43007628959E-01 - 3 273.44227031 0.19363986252 - 4 76.655541517 0.49651693399 - 5 23.516927435 0.44983262479 +1 8002.4795106 0.57503489302E-02 +2 1203.6813590 0.43007628959E-01 +3 273.44227031 0.19363986252 +4 76.655541517 0.49651693399 +5 23.516927435 0.44983262479 S 3 - 1 39.791683439 0.95188129789E-01 - 2 4.2770343323 -0.57649840368 - 3 1.6940256888 -0.54239583865 +1 39.791683439 0.95188129789E-01 +2 4.2770343323 -0.57649840368 +3 1.6940256888 -0.54239583865 S 1 - 1 0.27567674644 1.0000000 +1 0.27567674644 1.0000000 S 1 - 1 0.10495590099 1.0000000 +1 0.10495590099 1.0000000 P 5 - 1 219.50755823 0.92100565257E-02 - 2 51.274155030 0.65409765745E-01 - 3 15.921595892 0.24033730279 - 4 5.5069913481 0.46318321788 - 5 1.9537719426 0.37392563382 +1 219.50755823 0.92100565257E-02 +2 51.274155030 0.65409765745E-01 +3 15.921595892 0.24033730279 +4 5.5069913481 0.46318321788 +5 1.9537719426 0.37392563382 P 1 - 1 0.47803397932 1.0000000 +1 0.47803397932 1.0000000 P 1 - 1 0.13657952621 1.0000000 +1 0.13657952621 1.0000000 D 1 - 1 0.4500000 1.0000000 +1 0.4500000 1.0000000 SULFUR S 5 - 1 9184.9303010 -0.22294387756E-02 - 2 1381.5105503 -0.16683029937E-01 - 3 313.87147580 -0.75262436116E-01 - 4 88.053870623 -0.19376827038 - 5 27.039914905 -0.17718020803 +1 9184.9303010 -0.22294387756E-02 +2 1381.5105503 -0.16683029937E-01 +3 313.87147580 -0.75262436116E-01 +4 88.053870623 -0.19376827038 +5 27.039914905 -0.17718020803 S 3 - 1 45.648731303 -0.10736062573 - 2 4.9664522326 0.65066293018 - 3 2.0116242047 0.59712155354 +1 45.648731303 -0.10736062573 +2 4.9664522326 0.65066293018 +3 2.0116242047 0.59712155354 S 1 - 1 0.35661077013 1.0000000 +1 0.35661077013 1.0000000 S 1 - 1 0.13507221477 1.0000000 +1 0.13507221477 1.0000000 P 5 - 1 261.98233439 -0.92729929822E-02 - 2 61.306894736 -0.66547669241E-01 - 3 19.103729887 -0.24828595903 - 4 6.6567720378 -0.48703847402 - 5 2.3959635161 -0.39337850312 +1 261.98233439 -0.92729929822E-02 +2 61.306894736 -0.66547669241E-01 +3 19.103729887 -0.24828595903 +4 6.6567720378 -0.48703847402 +5 2.3959635161 -0.39337850312 P 1 - 1 0.61776161679 1.0000000 +1 0.61776161679 1.0000000 P 1 - 1 0.16993376871 1.0000000 +1 0.16993376871 1.0000000 D 1 - 1 0.5500000 1.0000000 +1 0.5500000 1.0000000 CHLORINE S 5 - 1 10449.8275660 0.19708362484E-02 - 2 1571.7365221 0.14754727977E-01 - 3 357.12065523 0.66679112875E-01 - 4 100.25185935 0.17228924084 - 5 30.812727554 0.15883786100 +1 10449.8275660 0.19708362484E-02 +2 1571.7365221 0.14754727977E-01 +3 357.12065523 0.66679112875E-01 +4 100.25185935 0.17228924084 +5 30.812727554 0.15883786100 S 3 - 1 51.923789434 -0.10009298909 - 2 5.7045760975 0.60841752753 - 3 2.3508376809 0.54352153355 +1 51.923789434 -0.10009298909 +2 5.7045760975 0.60841752753 +3 2.3508376809 0.54352153355 S 1 - 1 0.44605124672 1.0000000 +1 0.44605124672 1.0000000 S 1 - 1 0.16848856190 1.0000000 +1 0.16848856190 1.0000000 P 5 - 1 307.66790569 -0.87801484118E-02 - 2 72.102015515 -0.63563355471E-01 - 3 22.532680262 -0.24016428276 - 4 7.8991765444 -0.47798866557 - 5 2.8767268321 -0.38515850005 +1 307.66790569 -0.87801484118E-02 +2 72.102015515 -0.63563355471E-01 +3 22.532680262 -0.24016428276 +4 7.8991765444 -0.47798866557 +5 2.8767268321 -0.38515850005 P 1 - 1 0.77459363955 1.0000000 +1 0.77459363955 1.0000000 P 1 - 1 0.21037699698 1.0000000 +1 0.21037699698 1.0000000 D 1 - 1 0.6500000 1.0000000 +1 0.6500000 1.0000000 ARGON S 5 - 1 11797.1197650 0.20214479973E-02 - 2 1774.3522753 0.15139852688E-01 - 3 403.18875733 0.68525400873E-01 - 4 113.24933999 0.17762929207 - 5 34.835298193 0.16496495001 +1 11797.1197650 0.20214479973E-02 +2 1774.3522753 0.15139852688E-01 +3 403.18875733 0.68525400873E-01 +4 113.24933999 0.17762929207 +5 34.835298193 0.16496495001 S 3 - 1 58.614775042 -0.10343394000 - 2 6.4922045078 0.63133365899 - 3 2.7117014403 0.54887572301 +1 58.614775042 -0.10343394000 +2 6.4922045078 0.63133365899 +3 2.7117014403 0.54887572301 S 1 - 1 0.54412974538 1.0000000 +1 0.54412974538 1.0000000 S 1 - 1 0.20517411136 1.0000000 +1 0.20517411136 1.0000000 P 5 - 1 356.28707256 -0.87321783271E-02 - 2 83.593132866 -0.63680317444E-01 - 3 26.186704029 -0.24311906886 - 4 9.2257275925 -0.48956069653 - 5 3.3922754954 -0.39229190040 +1 356.28707256 -0.87321783271E-02 +2 83.593132866 -0.63680317444E-01 +3 26.186704029 -0.24311906886 +4 9.2257275925 -0.48956069653 +5 3.3922754954 -0.39229190040 P 1 - 1 0.94740534010 1.0000000 +1 0.94740534010 1.0000000 P 1 - 1 0.25659135062 1.0000000 +1 0.25659135062 1.0000000 D 1 - 1 0.6960000 1.0000000 +1 0.6960000 1.0000000 POTASSIUM S 6 - 1 31478.7467640 0.39838653994E-02 - 2 4726.8876066 0.30501759762E-01 - 3 1075.4345353 0.15073752622 - 4 303.39811023 0.51912939801 - 5 98.327112831 1.0366957005 - 6 33.636222177 0.76398963199 +1 31478.7467640 0.39838653994E-02 +2 4726.8876066 0.30501759762E-01 +3 1075.4345353 0.15073752622 +4 303.39811023 0.51912939801 +5 98.327112831 1.0366957005 +6 33.636222177 0.76398963199 S 3 - 1 65.639209962 -0.28242617106 - 2 7.3162592218 1.6914935860 - 3 2.8902580135 1.2965331953 +1 65.639209962 -0.28242617106 +2 7.3162592218 1.6914935860 +3 2.8902580135 1.2965331953 S 3 - 1 4.5459748965 -0.76343555273E-02 - 2 0.70404124062 0.25635718960E-01 - 3 0.28266888959 0.16606859208E-01 +1 4.5459748965 -0.76343555273E-02 +2 0.70404124062 0.25635718960E-01 +3 0.28266888959 0.16606859208E-01 S 1 - 1 0.29058164020E-01 1.0000000 +1 0.29058164020E-01 1.0000000 S 1 - 1 0.12111638157E-01 1.0000000 +1 0.12111638157E-01 1.0000000 P 5 - 1 361.22492154 0.20906479823E-01 - 2 84.670222166 0.15043641740 - 3 26.469088236 0.55440061077 - 4 9.2658077615 1.0409009991 - 5 3.3423388293 0.67825341194 +1 361.22492154 0.20906479823E-01 +2 84.670222166 0.15043641740 +3 26.469088236 0.55440061077 +4 9.2658077615 1.0409009991 +5 3.3423388293 0.67825341194 P 3 - 1 1.5100876104 0.75248191146 - 2 0.56568375163 1.3708585031 - 3 0.20817008495 0.66047633079 +1 1.5100876104 0.75248191146 +2 0.56568375163 1.3708585031 +3 0.20817008495 0.66047633079 P 1 - 1 0.0417370 1.0000000 +1 0.0417370 1.0000000 D 1 - 1 0.3530000 1.0000000 +1 0.3530000 1.0000000 D 1 - 1 0.0980000 1.0000000 +1 0.0980000 1.0000000 CALCIUM S 6 - 1 35138.7139290 0.39482520740E-02 - 2 5276.4111348 0.30234243552E-01 - 3 1200.4692589 0.14952019681 - 4 338.71810542 0.51597345713 - 5 109.85385922 1.0339510296 - 6 37.608880299 0.76937933526 +1 35138.7139290 0.39482520740E-02 +2 5276.4111348 0.30234243552E-01 +3 1200.4692589 0.14952019681 +4 338.71810542 0.51597345713 +5 109.85385922 1.0339510296 +6 37.608880299 0.76937933526 S 3 - 1 73.107977555 -0.28268525011 - 2 8.2407705688 1.6796092142 - 3 3.2959812993 1.2803766016 +1 73.107977555 -0.28268525011 +2 8.2407705688 1.6796092142 +3 3.2959812993 1.2803766016 S 3 - 1 5.2341800914 -0.76868604561E-02 - 2 0.84187220515 0.25382375978E-01 - 3 0.36510294029 0.16512171511E-01 +1 5.2341800914 -0.76868604561E-02 +2 0.84187220515 0.25382375978E-01 +3 0.36510294029 0.16512171511E-01 S 1 - 1 0.51222402884E-01 1.0000000 +1 0.51222402884E-01 1.0000000 S 1 - 1 0.19825111408E-01 1.0000000 +1 0.19825111408E-01 1.0000000 P 5 - 1 413.11313893 0.20327135354E-01 - 2 96.935786224 0.14730276362 - 3 30.372154659 0.54887167322 - 4 10.684776830 1.0440659818 - 5 3.8821258350 0.68653490684 +1 413.11313893 0.20327135354E-01 +2 96.935786224 0.14730276362 +3 30.372154659 0.54887167322 +4 10.684776830 1.0440659818 +5 3.8821258350 0.68653490684 P 3 - 1 1.7993016295 0.75410246871 - 2 0.69189056530 1.3409296599 - 3 0.26364024096 0.56391989435 +1 1.7993016295 0.75410246871 +2 0.69189056530 1.3409296599 +3 0.26364024096 0.56391989435 P 1 - 1 0.0749790 1.0000000 +1 0.0749790 1.0000000 D 3 - 1 5.4979093879 0.73770011433E-01 - 2 1.3177128032 0.26052853169 - 3 0.32188682649 0.45233836380 +1 5.4979093879 0.73770011433E-01 +2 1.3177128032 0.26052853169 +3 0.32188682649 0.45233836380 D 1 - 1 0.70528614919E-01 1.0000000 +1 0.70528614919E-01 1.0000000 SCANDIUM S 6 - 1 38956.0818040 0.39293205858E-02 - 2 5849.5733637 0.30093221229E-01 - 3 1330.8813154 0.14890370950 - 4 375.55534165 0.51464282906 - 5 121.87261370 1.0337708070 - 6 41.760243729 0.77436851627 +1 38956.0818040 0.39293205858E-02 +2 5849.5733637 0.30093221229E-01 +3 1330.8813154 0.14890370950 +4 375.55534165 0.51464282906 +5 121.87261370 1.0337708070 +6 41.760243729 0.77436851627 S 3 - 1 81.060633953 -0.28318552316 - 2 9.2059823972 1.6770806984 - 3 3.7063215732 1.2594733678 +1 81.060633953 -0.28318552316 +2 9.2059823972 1.6770806984 +3 3.7063215732 1.2594733678 S 3 - 1 5.9888909988 -0.77821367493E-02 - 2 0.97363432378 0.25499692745E-01 - 3 0.42041019223 0.16191560820E-01 +1 5.9888909988 -0.77821367493E-02 +2 0.97363432378 0.25499692745E-01 +3 0.42041019223 0.16191560820E-01 S 1 - 1 0.59440551913E-01 1.0000000 +1 0.59440551913E-01 1.0000000 S 1 - 1 0.22897806303E-01 1.0000000 +1 0.22897806303E-01 1.0000000 P 5 - 1 466.31481262 0.19984300385E-01 - 2 109.51217097 0.14561043072 - 3 34.375921827 0.54687466223 - 4 12.142096955 1.0479006012 - 5 4.4336767669 0.68894890327 +1 466.31481262 0.19984300385E-01 +2 109.51217097 0.14561043072 +3 34.375921827 0.54687466223 +4 12.142096955 1.0479006012 +5 4.4336767669 0.68894890327 P 3 - 1 2.0971291866 0.75619214724 - 2 0.80977606956 1.3178212235 - 3 0.30834046588 0.54312268173 +1 2.0971291866 0.75619214724 +2 0.80977606956 1.3178212235 +3 0.30834046588 0.54312268173 P 1 - 1 0.0897480 1.0000000 +1 0.0897480 1.0000000 D 4 - 1 19.240334928 0.27039082144E-01 - 2 5.1178995899 0.13803684743 - 3 1.6554278827 0.34869086403 - 4 0.54016355610 0.48594185717 +1 19.240334928 0.27039082144E-01 +2 5.1178995899 0.13803684743 +3 1.6554278827 0.34869086403 +4 0.54016355610 0.48594185717 D 1 - 1 0.16211214518 1.0000000 +1 0.16211214518 .34374449689 F 1 - 1 0.3450000 1.0000000 +1 0.3450000 1.0000000 TITANIUM S 6 - 1 42961.5121850 0.39127635355E-02 - 2 6450.9759169 0.29969820489E-01 - 3 1467.7210915 0.14836352707 - 4 414.20997355 0.51347285324 - 5 134.48715840 1.0335365483 - 6 46.122209796 0.77854233930 +1 42961.5121850 0.39127635355E-02 +2 6450.9759169 0.29969820489E-01 +3 1467.7210915 0.14836352707 +4 414.20997355 0.51347285324 +5 134.48715840 1.0335365483 +6 46.122209796 0.77854233930 S 3 - 1 89.447762543 -0.28385401259 - 2 10.223346060 1.6772785333 - 3 4.1353774271 1.2411928456 +1 89.447762543 -0.28385401259 +2 10.223346060 1.6772785333 +3 4.1353774271 1.2411928456 S 3 - 1 6.7896181452 -0.78399994518E-02 - 2 1.1106730691 0.25495493019E-01 - 3 0.47565975578 0.16061172892E-01 +1 6.7896181452 -0.78399994518E-02 +2 1.1106730691 0.25495493019E-01 +3 0.47565975578 0.16061172892E-01 S 1 - 1 0.65986956934E-01 1.0000000 +1 0.65986956934E-01 1.0000000 S 1 - 1 0.25210342250E-01 1.0000000 +1 0.25210342250E-01 1.0000000 P 5 - 1 522.03684782 0.19754179642E-01 - 2 122.68649489 0.14460677619 - 3 38.572903611 0.54669004165 - 4 13.672169319 1.0531647540 - 5 5.0118529359 0.69111213363 +1 522.03684782 0.19754179642E-01 +2 122.68649489 0.14460677619 +3 38.572903611 0.54669004165 +4 13.672169319 1.0531647540 +5 5.0118529359 0.69111213363 P 3 - 1 2.4131928282 0.75803437136 - 2 0.93252270050 1.3036241399 - 3 0.35429058390 0.53638653300 +1 2.4131928282 0.75803437136 +2 0.93252270050 1.3036241399 +3 0.35429058390 0.53638653300 P 1 - 1 0.1015610 1.0000000 +1 0.1015610 1.0000000 D 4 - 1 23.465125957 0.26536380115E-01 - 2 6.3332593832 0.13796453963 - 3 2.0766489946 0.35312644228 - 4 0.69027361954 0.48647124166 +1 23.465125957 0.26536380115E-01 +2 6.3332593832 0.13796453963 +3 2.0766489946 0.35312644228 +4 0.69027361954 0.48647124166 D 1 - 1 0.21088738554 1.0000000 +1 0.21088738554 .33026314258 F 1 - 1 0.5620000 1.0000000 +1 0.5620000 1.0000000 VANADIUM S 6 - 1 47160.3760600 0.14498688908E-02 - 2 7081.4110871 0.11106435251E-01 - 3 1611.1621223 0.55005423585E-01 - 4 454.72940551 0.19060252591 - 5 147.71321208 0.38435022957 - 6 50.699538950 0.29095546792 +1 47160.3760600 0.14498688908E-02 +2 7081.4110871 0.11106435251E-01 +3 1611.1621223 0.55005423585E-01 +4 454.72940551 0.19060252591 +5 147.71321208 0.38435022957 +6 50.699538950 0.29095546792 S 3 - 1 98.262492669 -0.10942337856 - 2 11.294293099 0.64539490399 - 3 4.5853360105 0.47117880777 +1 98.262492669 -0.10942337856 +2 11.294293099 0.64539490399 +3 4.5853360105 0.47117880777 S 3 - 1 7.6359689588 -0.22454949054 - 2 1.2539836689 0.72594852764 - 3 0.53271935387 0.45560582748 +1 7.6359689588 -0.22454949054 +2 1.2539836689 0.72594852764 +3 0.53271935387 0.45560582748 S 1 - 1 0.72246239566E-01 1.0000000 +1 0.72246239566E-01 1.0000000 S 1 - 1 0.27358087448E-01 1.0000000 +1 0.27358087448E-01 1.0000000 P 5 - 1 580.55044988 0.97315110917E-02 - 2 136.52341127 0.71531241137E-01 - 3 42.983958820 0.27197688414 - 4 15.282798763 0.52618988893 - 5 5.6202495154 0.34452533498 +1 580.55044988 0.97315110917E-02 +2 136.52341127 0.71531241137E-01 +3 42.983958820 0.27197688414 +4 15.282798763 0.52618988893 +5 5.6202495154 0.34452533498 P 3 - 1 2.7485386415 0.34040396496 - 2 1.0618550073 0.57983996120 - 3 0.40235518645 0.23911643083 +1 2.7485386415 0.34040396496 +2 1.0618550073 0.57983996120 +3 0.40235518645 0.23911643083 P 1 - 1 0.1112480 1.0000000 +1 0.1112480 1.0000000 D 4 - 1 27.358434017 0.26641927050E-01 - 2 7.4540604253 0.13995311726 - 3 2.4633917847 0.35751066639 - 4 0.82480925277 0.48488354148 +1 27.358434017 0.26641927050E-01 +2 7.4540604253 0.13995311726 +3 2.4633917847 0.35751066639 +4 0.82480925277 0.48488354148 D 1 - 1 0.25257904742 1.0000000 +1 0.25257904742 .32332844995 F 1 - 1 0.8310000 1.0000000 +1 0.8310000 1.0000000 CHROMIUM S 6 - 1 51528.0863490 0.14405823106E-02 - 2 7737.2103487 0.11036202287E-01 - 3 1760.3748470 0.54676651806E-01 - 4 496.87706544 0.18965038103 - 5 161.46520598 0.38295412850 - 6 55.466352268 0.29090050668 +1 51528.0863490 0.14405823106E-02 +2 7737.2103487 0.11036202287E-01 +3 1760.3748470 0.54676651806E-01 +4 496.87706544 0.18965038103 +5 161.46520598 0.38295412850 +6 55.466352268 0.29090050668 S 3 - 1 107.54732999 -0.10932281100 - 2 12.408671897 0.64472599471 - 3 5.0423628826 0.46262712560 +1 107.54732999 -0.10932281100 +2 12.408671897 0.64472599471 +3 5.0423628826 0.46262712560 S 3 - 1 8.5461640165 -0.22711013286 - 2 1.3900441221 0.73301527591 - 3 0.56066602876 0.44225565433 +1 8.5461640165 -0.22711013286 +2 1.3900441221 0.73301527591 +3 0.56066602876 0.44225565433 S 1 - 1 0.71483705972E-01 1.0000000 +1 0.71483705972E-01 1.0000000 S 1 - 1 0.28250687604E-01 1.0000000 +1 0.28250687604E-01 1.0000000 P 5 - 1 640.48536096 0.96126715203E-02 - 2 150.69711194 0.70889834655E-01 - 3 47.503755296 0.27065258990 - 4 16.934120165 0.52437343414 - 5 6.2409680590 0.34107994714 +1 640.48536096 0.96126715203E-02 +2 150.69711194 0.70889834655E-01 +3 47.503755296 0.27065258990 +4 16.934120165 0.52437343414 +5 6.2409680590 0.34107994714 P 3 - 1 3.0885463206 0.33973986903 - 2 1.1791047769 0.57272062927 - 3 0.43369774432 0.24582728206 +1 3.0885463206 0.33973986903 +2 1.1791047769 0.57272062927 +3 0.43369774432 0.24582728206 P 1 - 1 0.1206750 1.0000000 +1 0.1206750 1.0000000 D 4 - 1 27.559479426 0.30612488044E-01 - 2 7.4687020327 0.15593270944 - 3 2.4345903574 0.36984421276 - 4 0.78244754808 0.47071118077 +1 27.559479426 0.30612488044E-01 +2 7.4687020327 0.15593270944 +3 2.4345903574 0.36984421276 +4 0.78244754808 0.47071118077 D 1 - 1 0.21995774311 1.0000000 +1 0.21995774311 .33941649889 F 1 - 1 1.1470000 1.0000000 +1 1.1470000 1.0000000 MANGANESE S 6 - 1 56137.0090370 0.14321304702E-02 - 2 8429.2063943 0.10972509162E-01 - 3 1917.8277233 0.54382468712E-01 - 4 541.36230198 0.18884335129 - 5 176.00069142 0.38198025054 - 6 60.500477010 0.29156772596 +1 56137.0090370 0.14321304702E-02 +2 8429.2063943 0.10972509162E-01 +3 1917.8277233 0.54382468712E-01 +4 541.36230198 0.18884335129 +5 176.00069142 0.38198025054 +6 60.500477010 0.29156772596 S 3 - 1 117.17282882 -0.10933661328 - 2 13.596973368 0.64305039431 - 3 5.5483996341 0.45848970584 +1 117.17282882 -0.10933661328 +2 13.596973368 0.64305039431 +3 5.5483996341 0.45848970584 S 3 - 1 9.4662853530 -0.22538977259 - 2 1.5595006070 0.72307758657 - 3 0.65230205868 0.45300721536 +1 9.4662853530 -0.22538977259 +2 1.5595006070 0.72307758657 +3 0.65230205868 0.45300721536 S 1 - 1 0.84003734475E-01 1.0000000 +1 0.84003734475E-01 1.0000000 S 1 - 1 0.31256098581E-01 1.0000000 +1 0.31256098581E-01 1.0000000 P 5 - 1 706.00497535 0.95055518167E-02 - 2 166.19728820 0.70356271142E-01 - 3 52.452061906 0.27005556982 - 4 18.746932862 0.52574344602 - 5 6.9282991622 0.34254033223 +1 706.00497535 0.95055518167E-02 +2 166.19728820 0.70356271142E-01 +3 52.452061906 0.27005556982 +4 18.746932862 0.52574344602 +5 6.9282991622 0.34254033223 P 3 - 1 3.4772204938 0.33994073736 - 2 1.3406906449 0.57203836254 - 3 0.50498803038 0.23847605831 +1 3.4772204938 0.33994073736 +2 1.3406906449 0.57203836254 +3 0.50498803038 0.23847605831 P 1 - 1 0.1276500 1.0000000 +1 0.1276500 1.0000000 D 4 - 1 35.423264935 0.26985304111E-01 - 2 9.7814221451 0.14383458648 - 3 3.2673488767 0.36418958377 - 4 1.1026472189 0.48152670661 +1 35.423264935 0.26985304111E-01 +2 9.7814221451 0.14383458648 +3 3.2673488767 0.36418958377 +4 1.1026472189 0.48152670661 D 1 - 1 0.33743205934 1.0000000 +1 0.33743205934 .31458754360 F 1 - 1 1.3260000 1.0000000 +1 1.3260000 1.0000000 IRON S 6 - 1 60923.6406430 0.14302254466E-02 - 2 9147.8893982 0.10958790038E-01 - 3 2081.3505927 0.54332554248E-01 - 4 587.55977067 0.18884995009 - 5 191.09043990 0.38253069946 - 6 65.732730112 0.29308335984 +1 60923.6406430 0.14302254466E-02 +2 9147.8893982 0.10958790038E-01 +3 2081.3505927 0.54332554248E-01 +4 587.55977067 0.18884995009 +5 191.09043990 0.38253069946 +6 65.732730112 0.29308335984 S 3 - 1 127.25891928 -0.10964564925 - 2 14.830913010 0.64387631332 - 3 6.0653307408 0.45472347323 +1 127.25891928 -0.10964564925 +2 14.830913010 0.64387631332 +3 6.0653307408 0.45472347323 S 3 - 1 10.449943710 -0.22539639952 - 2 1.7245228003 0.72164398156 - 3 0.71772177325 0.44985492922 +1 10.449943710 -0.22539639952 +2 1.7245228003 0.72164398156 +3 0.71772177325 0.44985492922 S 1 - 1 0.91449828308E-01 1.0000000 +1 0.91449828308E-01 1.0000000 S 1 - 1 0.33706691021E-01 1.0000000 +1 0.33706691021E-01 1.0000000 P 5 - 1 773.43750995 0.94325735144E-02 - 2 182.15149714 0.70029620575E-01 - 3 57.547272758 0.26993651996 - 4 20.614988935 0.52700011047 - 5 7.6348557890 0.34284148028 +1 773.43750995 0.94325735144E-02 +2 182.15149714 0.70029620575E-01 +3 57.547272758 0.26993651996 +4 20.614988935 0.52700011047 +5 7.6348557890 0.34284148028 P 3 - 1 3.8719327990 0.33974402988 - 2 1.4924724132 0.56842594005 - 3 0.56061284958 0.23649365839 +1 3.8719327990 0.33974402988 +2 1.4924724132 0.56842594005 +3 0.56061284958 0.23649365839 P 1 - 1 0.1349150 1.0000000 +1 0.1349150 1.0000000 D 4 - 1 38.968133419 0.27879664382E-01 - 2 10.800067078 0.14858319982 - 3 3.6136457999 0.36905479496 - 4 1.2129967888 0.47745100883 +1 38.968133419 0.27879664382E-01 +2 10.800067078 0.14858319982 +3 3.6136457999 0.36905479496 +4 1.2129967888 0.47745100883 D 1 - 1 0.36524393170 1.0000000 +1 0.36524393170 .31418142304 F 1 - 1 1.5980000 1.0000000 +1 1.5980000 1.0000000 COBALT S 6 - 1 65902.2082570 0.14284614936E-02 - 2 9895.3896027 0.10946072783E-01 - 3 2251.4305789 0.54285953890E-01 - 4 635.61097084 0.18885179079 - 5 206.78820681 0.38301634994 - 6 71.179242971 0.29443551266 +1 65902.2082570 0.14284614936E-02 +2 9895.3896027 0.10946072783E-01 +3 2251.4305789 0.54285953890E-01 +4 635.61097084 0.18885179079 +5 206.78820681 0.38301634994 +6 71.179242971 0.29443551266 S 3 - 1 137.77268040 -0.10990221736 - 2 16.118079243 0.64455537395 - 3 6.6030327710 0.45116787924 +1 137.77268040 -0.10990221736 +2 16.118079243 0.64455537395 +3 6.6030327710 0.45116787924 S 3 - 1 11.479915788 -0.22593846910 - 2 1.8956426324 0.72231409008 - 3 0.78466232067 0.44903812296 +1 11.479915788 -0.22593846910 +2 1.8956426324 0.72231409008 +3 0.78466232067 0.44903812296 S 1 - 1 0.98425774432E-01 1.0000000 +1 0.98425774432E-01 1.0000000 S 1 - 1 0.35945741932E-01 1.0000000 +1 0.35945741932E-01 1.0000000 P 5 - 1 843.64358575 0.93866097254E-02 - 2 198.76386994 0.69880208716E-01 - 3 62.854963098 0.27037070345 - 4 22.562842280 0.52904786880 - 5 8.3713209127 0.34357029579 +1 843.64358575 0.93866097254E-02 +2 198.76386994 0.69880208716E-01 +3 62.854963098 0.27037070345 +4 22.562842280 0.52904786880 +5 8.3713209127 0.34357029579 P 3 - 1 4.2858719800 0.34027999036 - 2 1.6508041817 0.56693392384 - 3 0.61834231096 0.23617979783 +1 4.2858719800 0.34027999036 +2 1.6508041817 0.56693392384 +3 0.61834231096 0.23617979783 P 1 - 1 0.1413080 1.0000000 +1 0.1413080 1.0000000 D 4 - 1 42.927867612 0.28487788365E-01 - 2 11.942533053 0.15206951283 - 3 4.0046495664 0.37310913999 - 4 1.3413193804 0.47549837676 +1 42.927867612 0.28487788365E-01 +2 11.942533053 0.15206951283 +3 4.0046495664 0.37310913999 +4 1.3413193804 0.47549837676 D 1 - 1 0.40015009743 1.0000000 +1 0.40015009743 .31346831424 F 1 - 1 1.9030000 1.0000000 +1 1.9030000 1.0000000 NICKEL S 6 - 1 71074.8032110 0.14260386729E-02 - 2 10672.0209410 0.10928236994E-01 - 3 2428.1389007 0.54212626938E-01 - 4 685.53595148 0.18874768902 - 5 223.10072863 0.38324616985 - 6 76.842014042 0.29550637144 +1 71074.8032110 0.14260386729E-02 +2 10672.0209410 0.10928236994E-01 +3 2428.1389007 0.54212626938E-01 +4 685.53595148 0.18874768902 +5 223.10072863 0.38324616985 +6 76.842014042 0.29550637144 S 3 - 1 148.71122016 -0.11014443059 - 2 17.459154987 0.64521426988 - 3 7.1625280665 0.44797838103 +1 148.71122016 -0.11014443059 +2 17.459154987 0.64521426988 +3 7.1625280665 0.44797838103 S 3 - 1 12.556137125 -0.22645403224 - 2 2.0735740488 0.72320959286 - 3 0.85382640602 0.44868026476 +1 12.556137125 -0.22645403224 +2 2.0735740488 0.72320959286 +3 0.85382640602 0.44868026476 S 1 - 1 0.10536766271 1.0000000 +1 0.10536766271 1.0000000 S 1 - 1 0.38134087688E-01 1.0000000 +1 0.38134087688E-01 1.0000000 P 5 - 1 916.73608662 0.93439635610E-02 - 2 216.06139913 0.69737374902E-01 - 3 68.383914817 0.27073495012 - 4 24.593843952 0.53078301549 - 5 9.1392960204 0.34410229438 +1 916.73608662 0.93439635610E-02 +2 216.06139913 0.69737374902E-01 +3 68.383914817 0.27073495012 +4 24.593843952 0.53078301549 +5 9.1392960204 0.34410229438 P 3 - 1 4.7193371746 0.34076082016 - 2 1.8161849234 0.56580169611 - 3 0.67840750720 0.23616717361 +1 4.7193371746 0.34076082016 +2 1.8161849234 0.56580169611 +3 0.67840750720 0.23616717361 P 1 - 1 0.1465880 1.0000000 +1 0.1465880 1.0000000 D 4 - 1 47.093832108 0.28982316948E-01 - 2 13.146463975 0.15494995950 - 3 4.4170548925 0.37633115111 - 4 1.4771565078 0.47365096014 +1 47.093832108 0.28982316948E-01 +2 13.146463975 0.15494995950 +3 4.4170548925 0.37633115111 +4 1.4771565078 0.47365096014 D 1 - 1 0.43735921792 1.0000000 +1 0.43735921792 .31247837833 F 1 - 1 2.1740000 1.0000000 +1 2.1740000 1.0000000 COPPER S 6 - 1 76381.3480560 0.14336079896E-02 - 2 11468.7774990 0.10986749865E-01 - 3 2609.4246495 0.54513652465E-01 - 4 736.75033098 0.18990128258 - 5 239.82419958 0.38581959211 - 6 82.656829252 0.29790607498 +1 76381.3480560 0.14336079896E-02 +2 11468.7774990 0.10986749865E-01 +3 2609.4246495 0.54513652465E-01 +4 736.75033098 0.18990128258 +5 239.82419958 0.38581959211 +6 82.656829252 0.29790607498 S 3 - 1 160.13544196 -0.11146778567 - 2 18.834177695 0.65349301031 - 3 7.7176595741 0.44770534421 +1 160.13544196 -0.11146778567 +2 18.834177695 0.65349301031 +3 7.7176595741 0.44770534421 S 3 - 1 13.710846717 -0.22870911122 - 2 2.2349895670 0.73464423031 - 3 0.87818360069 0.43273070874 +1 13.710846717 -0.22870911122 +2 2.2349895670 0.73464423031 +3 0.87818360069 0.43273070874 S 1 - 1 0.87187458064E-01 1.0000000 +1 0.87187458064E-01 1.0000000 S 1 - 1 0.32969114665E-01 1.0000000 +1 0.32969114665E-01 1.0000000 P 5 - 1 991.24075782 0.93878498798E-02 - 2 233.69376116 0.70208282458E-01 - 3 74.020930927 0.27323522220 - 4 26.664967447 0.53580792728 - 5 9.9192087478 0.34575794906 +1 991.24075782 0.93878498798E-02 +2 233.69376116 0.70208282458E-01 +3 74.020930927 0.27323522220 +4 26.664967447 0.53580792728 +5 9.9192087478 0.34575794906 P 3 - 1 5.1519553926 0.34229108083 - 2 1.9638205828 0.56456592484 - 3 0.71560097037 0.24078584318 +1 5.1519553926 0.34229108083 +2 1.9638205828 0.56456592484 +3 0.71560097037 0.24078584318 P 1 - 1 0.1550650 1.0000000 +1 0.1550650 1.0000000 D 4 - 1 47.335049590 0.32375547758E-01 - 2 13.161666077 0.16810218684 - 3 4.3693777244 0.38477707982 - 4 1.4132925109 0.46147880178 +1 47.335049590 0.32375547758E-01 +2 13.161666077 0.16810218684 +3 4.3693777244 0.38477707982 +4 1.4132925109 0.46147880178 D 1 - 1 0.38878001452 1.0000000 +1 0.38878001452 .32388873258 F 1 - 1 2.2330000 1.0000000 +1 2.2330000 1.0000000 ZINC S 6 - 1 82000.7116290 0.14210764000E-02 - 2 12312.4717770 0.10891499487E-01 - 3 2801.3944193 0.54057188059E-01 - 4 790.99424302 0.18847463904 - 5 257.56551079 0.38346549346 - 6 88.814933400 0.29723794197 +1 82000.7116290 0.14210764000E-02 +2 12312.4717770 0.10891499487E-01 +3 2801.3944193 0.54057188059E-01 +4 790.99424302 0.18847463904 +5 257.56551079 0.38346549346 +6 88.814933400 0.29723794197 S 3 - 1 171.86353716 -0.11051849523 - 2 20.302534785 0.64607716984 - 3 8.3464123068 0.44220117322 +1 171.86353716 -0.11051849523 +2 20.302534785 0.64607716984 +3 8.3464123068 0.44220117322 S 3 - 1 14.847536940 -0.22705309278 - 2 2.4495029507 0.72433217935 - 3 0.99845821824 0.44836495592 +1 14.847536940 -0.22705309278 +2 2.4495029507 0.72433217935 +3 0.99845821824 0.44836495592 S 1 - 1 0.11891307937 1.0000000 +1 0.11891307937 1.0000000 S 1 - 1 0.42297428760E-01 1.0000000 +1 0.42297428760E-01 1.0000000 P 5 - 1 1071.5185372 0.92767797235E-02 - 2 252.69712152 0.69541149434E-01 - 3 80.100829126 0.27156772564 - 4 28.903393172 0.53401355573 - 5 10.768899879 0.34501323446 +1 1071.5185372 0.92767797235E-02 +2 252.69712152 0.69541149434E-01 +3 80.100829126 0.27156772564 +4 28.903393172 0.53401355573 +5 10.768899879 0.34501323446 P 3 - 1 5.6446212530 0.34129600164 - 2 2.1678291347 0.56390521973 - 3 0.80540898341 0.23676109735 +1 5.6446212530 0.34129600164 +2 2.1678291347 0.56390521973 +3 0.80540898341 0.23676109735 P 1 - 1 0.1624550 1.0000000 +1 0.1624550 1.0000000 D 4 - 1 56.088939191 0.29588869140E-01 - 2 15.751908917 0.158725714045 - 3 5.3115812367 0.379762291591 - 4 1.7737904917 0.468989591719 +1 56.088939191 0.29588869140E-01 +2 15.751908917 0.158725714045 +3 5.3115812367 0.379762291591 +4 1.7737904917 0.468989591719 D 1 - 1 0.51975583665 1.0000000 +1 0.51975583665 .309071490776 F 1 - 1 2.6140000 1.0000000 +1 2.6140000 1.0000000 GALLIUM S 6 - 1 87842.1262960 0.14271588798E-02 - 2 13189.4964020 0.10938894097E-01 - 3 3000.9482141 0.54308200127E-01 - 4 847.38425966 0.18951055983 - 5 276.00980642 0.38615185918 - 6 95.216672071 0.30051082719 +1 87842.1262960 0.14271588798E-02 +2 13189.4964020 0.10938894097E-01 +3 3000.9482141 0.54308200127E-01 +4 847.38425966 0.18951055983 +5 276.00980642 0.38615185918 +6 95.216672071 0.30051082719 S 3 - 1 184.00703968 -0.11124461963 - 2 21.827051433 0.64831322918 - 3 9.0026963761 0.44358383594 +1 184.00703968 -0.11124461963 +2 21.827051433 0.64831322918 +3 9.0026963761 0.44358383594 S 3 - 1 16.033176938 -0.23014299555 - 2 2.6707724878 0.72946861516 - 3 1.1252834170 0.46214976951 +1 16.033176938 -0.23014299555 +2 2.6707724878 0.72946861516 +3 1.1252834170 0.46214976951 S 1 - 1 0.15967608829 1.0000000 +1 0.15967608829 1.0000000 S 1 - 1 0.57643044753E-01 1.0000000 +1 0.57643044753E-01 1.0000000 P 5 - 1 1167.2665844 0.90974021307E-02 - 2 275.38062789 0.68456273343E-01 - 3 87.375073070 0.26922293888 - 4 31.597254670 0.53507897882 - 5 11.824122798 0.35279062760 +1 1167.2665844 0.90974021307E-02 +2 275.38062789 0.68456273343E-01 +3 87.375073070 0.26922293888 +4 31.597254670 0.53507897882 +5 11.824122798 0.35279062760 P 3 - 1 6.2881845133 0.33938244530 - 2 2.5199853240 0.56871947608 - 3 1.0169726306 0.27717694939 +1 6.2881845133 0.33938244530 +2 2.5199853240 0.56871947608 +3 1.0169726306 0.27717694939 P 1 - 1 0.24748373604 1.0000000 +1 0.24748373604 1.0000000 P 1 - 1 0.66685294163E-01 1.0000000 +1 0.66685294163E-01 1.0000000 D 4 - 1 65.354237674 0.27370146382E-01 - 2 18.504656747 0.15099463976 - 3 6.3179620632 0.37485328545 - 4 2.1641389426 0.47510606851 +1 65.354237674 0.27370146382E-01 +2 18.504656747 0.15099463976 +3 6.3179620632 0.37485328545 +4 2.1641389426 0.47510606851 D 1 - 1 0.66693092754 1.0000000 +1 0.66693092754 .29843287401 D 1 - 1 0.2070000 1.0000000 +1 0.2070000 1.0000000 GERMANIUM S 6 - 1 93889.8366420 0.14233976060E-02 - 2 14097.4975280 0.10910795654E-01 - 3 3207.5477309 0.54183705943E-01 - 4 905.76727269 0.18922820349 - 5 295.11014693 0.38612847001 - 6 101.84713141 0.30164050736 +1 93889.8366420 0.14233976060E-02 +2 14097.4975280 0.10910795654E-01 +3 3207.5477309 0.54183705943E-01 +4 905.76727269 0.18922820349 +5 295.11014693 0.38612847001 +6 101.84713141 0.30164050736 S 3 - 1 196.56719662 -0.11118770940 - 2 23.405292522 0.64616007369 - 3 9.6839116702 0.44188904568 +1 196.56719662 -0.11118770940 +2 23.405292522 0.64616007369 +3 9.6839116702 0.44188904568 S 3 - 1 17.269736544 -0.23027421375 - 2 2.8964622160 0.73017169398 - 3 1.2553621412 0.46197222255 +1 17.269736544 -0.23027421375 +2 2.8964622160 0.73017169398 +3 1.2553621412 0.46197222255 S 1 - 1 0.20213081492 1.0000000 +1 0.20213081492 1.0000000 S 1 - 1 0.73867910982E-01 1.0000000 +1 0.73867910982E-01 1.0000000 P 5 - 1 1259.2085995 0.90115464252E-02 - 2 297.15626382 0.67986841689E-01 - 3 94.353387522 0.26853856488 - 4 34.176329677 0.53659649219 - 5 12.816139615 0.35633514961 +1 1259.2085995 0.90115464252E-02 +2 297.15626382 0.67986841689E-01 +3 94.353387522 0.26853856488 +4 34.176329677 0.53659649219 +5 12.816139615 0.35633514961 P 3 - 1 6.8471029784 0.33900693119 - 2 2.7717363939 0.56809365264 - 3 1.1458418175 0.27246539884 +1 6.8471029784 0.33900693119 +2 2.7717363939 0.56809365264 +3 1.1458418175 0.27246539884 P 1 - 1 0.30679631536 1.0000000 +1 0.30679631536 1.0000000 P 1 - 1 0.89283644115E-01 1.0000000 +1 0.89283644115E-01 1.0000000 D 4 - 1 74.782168177 0.25755860205E-01 - 2 21.310849759 0.14536816132 - 3 7.3464792363 0.37134209859 - 4 2.5656271395 0.48002998436 +1 74.782168177 0.25755860205E-01 +2 21.310849759 0.14536816132 +3 7.3464792363 0.37134209859 +4 2.5656271395 0.48002998436 D 1 - 1 0.81981773070 1.0000000 +1 0.81981773070 .28978790744 D 1 - 1 0.2460000 1.0000000 +1 0.2460000 1.0000000 ARSENIC S 6 - 1 100146.5255400 0.14258349617E-02 - 2 15036.8617110 0.10930176963E-01 - 3 3421.2902833 0.54294174610E-01 - 4 966.16965717 0.18976078153 - 5 314.87394026 0.38775195453 - 6 108.70823790 0.30402812040 +1 100146.5255400 0.14258349617E-02 +2 15036.8617110 0.10930176963E-01 +3 3421.2902833 0.54294174610E-01 +4 966.16965717 0.18976078153 +5 314.87394026 0.38775195453 +6 108.70823790 0.30402812040 S 3 - 1 209.54238950 -0.11162094204 - 2 25.038221139 0.64697607762 - 3 10.390964343 0.44223608673 +1 209.54238950 -0.11162094204 +2 25.038221139 0.64697607762 +3 10.390964343 0.44223608673 S 3 - 1 18.555090093 -0.22994190569 - 2 3.1281217449 0.73319107613 - 3 1.3884885073 0.45533653943 +1 18.555090093 -0.22994190569 +2 3.1281217449 0.73319107613 +3 1.3884885073 0.45533653943 S 1 - 1 0.24714362141 1.0000000 +1 0.24714362141 1.0000000 S 1 - 1 0.91429428670E-01 1.0000000 +1 0.91429428670E-01 1.0000000 P 5 - 1 1355.6443507 0.89182507898E-02 - 2 319.99929270 0.67454750717E-01 - 3 101.67734092 0.26759772110 - 4 36.886323845 0.53776844520 - 5 13.861115909 0.35992570244 +1 1355.6443507 0.89182507898E-02 +2 319.99929270 0.67454750717E-01 +3 101.67734092 0.26759772110 +4 36.886323845 0.53776844520 +5 13.861115909 0.35992570244 P 3 - 1 7.4260666912 0.34036849637 - 2 3.0316247187 0.57030149334 - 3 1.2783078340 0.26606170238 +1 7.4260666912 0.34036849637 +2 3.0316247187 0.57030149334 +3 1.2783078340 0.26606170238 P 1 - 1 0.37568503356 1.0000000 +1 0.37568503356 1.0000000 P 1 - 1 0.11394805454 1.0000000 +1 0.11394805454 1.0000000 D 4 - 1 84.445514539 0.24518402724E-01 - 2 24.190416102 0.14107454677 - 3 8.4045015119 0.36875228915 - 4 2.9808970748 0.48409561362 +1 84.445514539 0.24518402724E-01 +2 24.190416102 0.14107454677 +3 8.4045015119 0.36875228915 +4 2.9808970748 0.48409561362 D 1 - 1 0.97909243359 1.0000000 +1 0.97909243359 .28250268781 D 1 - 1 0.2930000 1.0000000 +1 0.2930000 1.0000000 SELENIUM S 6 - 1 106612.2002700 0.14274889113E-02 - 2 16007.6047010 0.10943525114E-01 - 3 3642.1699707 0.54374171596E-01 - 4 1028.5912993 0.19018092947 - 5 335.30298888 0.38913021696 - 6 115.80129154 0.30620207088 +1 106612.2002700 0.14274889113E-02 +2 16007.6047010 0.10943525114E-01 +3 3642.1699707 0.54374171596E-01 +4 1028.5912993 0.19018092947 +5 335.30298888 0.38913021696 +6 115.80129154 0.30620207088 S 3 - 1 222.93325020 -0.11198808009 - 2 26.726257934 0.64752124207 - 3 11.124501923 0.44241976651 +1 222.93325020 -0.11198808009 +2 26.726257934 0.64752124207 +3 11.124501923 0.44241976651 S 3 - 1 19.888520061 -0.22857227762 - 2 3.3668473803 0.73591359951 - 3 1.5249277839 0.44330199577 +1 19.888520061 -0.22857227762 +2 3.3668473803 0.73591359951 +3 1.5249277839 0.44330199577 S 1 - 1 0.29630037912 1.0000000 +1 0.29630037912 1.0000000 S 1 - 1 0.11009288974 1.0000000 +1 0.11009288974 1.0000000 P 5 - 1 1455.9068120 0.88203597043E-02 - 2 343.75101831 0.66875851967E-01 - 3 109.29554964 0.26640578080 - 4 39.707711022 0.53834928422 - 5 14.950185232 0.36303281993 +1 1455.9068120 0.88203597043E-02 +2 343.75101831 0.66875851967E-01 +3 109.29554964 0.26640578080 +4 39.707711022 0.53834928422 +5 14.950185232 0.36303281993 P 3 - 1 8.0208962094 0.34153807025 - 2 3.2934649756 0.57257906583 - 3 1.4058602438 0.25549813222 +1 8.0208962094 0.34153807025 +2 3.2934649756 0.57257906583 +3 1.4058602438 0.25549813222 P 1 - 1 0.45076123226 1.0000000 +1 0.45076123226 1.0000000 P 1 - 1 0.13353413325 1.0000000 +1 0.13353413325 1.0000000 D 4 - 1 94.494024044 0.23490101098E-01 - 2 27.188185260 0.13747735767E+00 - 3 9.5091567352 0.36649929124E+00 - 4 3.4170516853 0.48750989884E+00 +1 94.494024044 0.23490101098E-01 +2 27.188185260 0.13747735767E+00 +3 9.5091567352 0.36649929124E+00 +4 3.4170516853 0.48750989884E+00 D 1 - 1 1.1479590083 1.0000000 +1 1.1479590083 .27657943383E+00 D 1 - 1 0.3380000 1.0000000 +1 0.3380000 1.0000000 BROMINE S 6 - 1 113286.3877600 0.14283037779E-02 - 2 17009.6263030 0.10950417496E-01 - 3 3870.1842567 0.54421006604E-01 - 4 1093.0357227 0.19047907695 - 5 356.39721797 0.39024642737 - 6 123.12539643 0.30814432514 +1 113286.3877600 0.14283037779E-02 +2 17009.6263030 0.10950417496E-01 +3 3870.1842567 0.54421006604E-01 +4 1093.0357227 0.19047907695 +5 356.39721797 0.39024642737 +6 123.12539643 0.30814432514 S 3 - 1 236.74084007 -0.11228065671 - 2 28.468661070 0.64775962312 - 3 11.883443722 0.44235575986 +1 236.74084007 -0.11228065671 +2 28.468661070 0.64775962312 +3 11.883443722 0.44235575986 S 3 - 1 21.269633312 -0.22642576323 - 2 3.6129226841 0.73823712008 - 3 1.6626648969 0.42683868694 +1 21.269633312 -0.22642576323 +2 3.6129226841 0.73823712008 +3 1.6626648969 0.42683868694 S 1 - 1 0.34823793232 1.0000000 +1 0.34823793232 1.0000000 S 1 - 1 0.13019031394 1.0000000 +1 0.13019031394 1.0000000 P 5 - 1 1560.2801881 0.87166669072E-02 - 2 368.47859205 0.66243637420E-01 - 3 117.22978849 0.26495610385 - 4 42.648909248 0.53839160587 - 5 16.087225096 0.36579387888 +1 1560.2801881 0.87166669072E-02 +2 368.47859205 0.66243637420E-01 +3 117.22978849 0.26495610385 +4 42.648909248 0.53839160587 +5 16.087225096 0.36579387888 P 3 - 1 8.6352810058 0.34248787366 - 2 3.5613665502 0.57500678213 - 3 1.5292626609 0.24330394172 +1 8.6352810058 0.34248787366 +2 3.5613665502 0.57500678213 +3 1.5292626609 0.24330394172 P 1 - 1 0.53064294848 1.0000000 +1 0.53064294848 1.0000000 P 1 - 1 0.15702758965 1.0000000 +1 0.15702758965 1.0000000 D 4 - 1 104.85518642 0.22650147581E-01 - 2 30.281143688 0.13455483230 - 3 10.651394267 0.36474454537 - 4 3.8699456233 0.49044587056 +1 104.85518642 0.22650147581E-01 +2 30.281143688 0.13455483230 +3 10.651394267 0.36474454537 +4 3.8699456233 0.49044587056 D 1 - 1 1.3240876762 1.0000000 +1 1.3240876762 .27137289040 D 1 - 1 0.3890000 1.0000000 +1 0.3890000 1.0000000 KRYPTON S 6 - 1 120165.6487500 0.14294234496E-02 - 2 18042.5001690 0.10959597020E-01 - 3 4105.1800388 0.54479647470E-01 - 4 1159.4447248 0.19081239122 - 5 378.13810346 0.39140445949 - 6 130.67610045 0.31007346689 +1 120165.6487500 0.14294234496E-02 +2 18042.5001690 0.10959597020E-01 +3 4105.1800388 0.54479647470E-01 +4 1159.4447248 0.19081239122 +5 378.13810346 0.39140445949 +6 130.67610045 0.31007346689 S 3 - 1 250.96373353 -0.11258604011 - 2 30.265930380 0.64816322524 - 3 12.668110757 0.44240238994 +1 250.96373353 -0.11258604011 +2 30.265930380 0.64816322524 +3 12.668110757 0.44240238994 S 3 - 1 22.697940101 -0.22391964908 - 2 3.8673017398 0.74060953026 - 3 1.8013706671 0.40803658445 +1 22.697940101 -0.22391964908 +2 3.8673017398 0.74060953026 +3 1.8013706671 0.40803658445 S 1 - 1 0.40308639136 1.0000000 +1 0.40308639136 1.0000000 S 1 - 1 0.15170527749 1.0000000 +1 0.15170527749 1.0000000 P 5 - 1 1668.5736623 0.86215009803E-02 - 2 394.13862798 0.65665506884E-01 - 3 125.46644854 0.26366576697 - 4 45.704992729 0.53867658574 - 5 17.270133229 0.36865167502 +1 1668.5736623 0.86215009803E-02 +2 394.13862798 0.65665506884E-01 +3 125.46644854 0.26366576697 +4 45.704992729 0.53867658574 +5 17.270133229 0.36865167502 P 3 - 1 9.2699487770 0.34346189015 - 2 3.8364617719 0.57784776196 - 3 1.6467163312 0.23075615197 +1 9.2699487770 0.34346189015 +2 3.8364617719 0.57784776196 +3 1.6467163312 0.23075615197 P 1 - 1 0.61479686489 1.0000000 +1 0.61479686489 1.0000000 P 1 - 1 0.18319467414 1.0000000 +1 0.18319467414 1.0000000 D 4 - 1 115.55868603 0.21945485333E-01 - 2 33.477985864 0.13211212879 - 3 11.834450207 0.36333306964 - 4 4.3408254894 0.49300484446 +1 115.55868603 0.21945485333E-01 +2 33.477985864 0.13211212879 +3 11.834450207 0.36333306964 +4 4.3408254894 0.49300484446 D 1 - 1 1.5079273157 1.0000000 +1 1.5079273157 .26676858913 D 1 - 1 0.4430000 1.0000000 +1 0.4430000 1.0000000 RUBIDIUM S 3 - 1 4.6687885071 0.29008526793 - 2 2.9442428420 -0.67740090428 - 3 0.58171262989 0.45712389487 +1 4.6687885071 0.29008526793 +2 2.9442428420 -0.67740090428 +3 0.58171262989 0.45712389487 S 1 - 1 0.45147933555 1.0000000 +1 0.45147933555 1.0000000 S 1 - 1 0.21604923532 1.0000000 +1 0.21604923532 1.0000000 S 1 - 1 0.32088816526E-01 1.0000000 +1 0.32088816526E-01 1.0000000 S 1 - 1 0.13833878175E-01 1.0000000 +1 0.13833878175E-01 1.0000000 P 4 - 1 5.5234179480 0.51234729472E-01 - 2 3.4120149646 -0.17337025646 - 3 0.76899021792 0.43339683188 - 4 0.33088071786 0.55354332721 +1 5.5234179480 0.51234729472E-01 +2 3.4120149646 -0.17337025646 +3 0.76899021792 0.43339683188 +4 0.33088071786 0.55354332721 P 1 - 1 0.13423268441 1.0000000 +1 0.13423268441 1.0000000 P 1 - 1 0.20642679613E-01 1.0000000 +1 0.20642679613E-01 1.0000000 D 1 - 1 0.2260000 1.0000000 +1 0.2260000 1.0000000 D 1 - 1 0.27432280711E-01 1.0000000 +1 0.27432280711E-01 1.0000000 STRONTIUM S 3 - 1 5.9276428767 0.19698765364 - 2 3.0691274814 -0.64852205985 - 3 0.70675488028 0.62064729022 +1 5.9276428767 0.19698765364 +2 3.0691274814 -0.64852205985 +3 0.70675488028 0.62064729022 S 1 - 1 0.33824024280 1.0000000 +1 0.33824024280 1.0000000 S 1 - 1 0.61768869200E-01 1.0000000 +1 0.61768869200E-01 1.0000000 S 1 - 1 0.25767593093E-01 1.0000000 +1 0.25767593093E-01 1.0000000 P 4 - 1 2.4324720000 -0.37145059848 - 2 1.6642340000 0.37856824234 - 3 0.59455471858 0.59874487803 - 4 0.26152621998 0.35314019512 +1 2.4324720000 -0.37145059848 +2 1.6642340000 0.37856824234 +3 0.59455471858 0.59874487803 +4 0.26152621998 0.35314019512 P 1 - 1 0.10258814042 1.0000000 +1 0.10258814042 1.0000000 P 1 - 1 0.33223404030E-01 1.0000000 +1 0.33223404030E-01 1.0000000 D 4 - 1 3.6180810000 -0.75010000000E-02 - 2 0.99665600000 0.10809800000 - 3 0.39073500000 0.27854000000 - 4 0.12277000000 0.47731800000 +1 3.6180810000 -0.75010000000E-02 +2 0.99665600000 0.10809800000 +3 0.39073500000 0.27854000000 +4 0.12277000000 0.47731800000 D 1 - 1 0.36655000000E-01 1.0000000 +1 0.36655000000E-01 .44818300000 YTTRIUM S 3 - 1 5.1329580000 -1.3864845457 - 2 4.2401920000 1.9459581166 - 3 1.2982800000 0.44182603154 +1 5.1329580000 -1.3864845457 +2 4.2401920000 1.9459581166 +3 1.2982800000 0.44182603154 S 1 - 1 0.82904954347 1.0000000 +1 0.82904954347 1.0000000 S 1 - 1 0.34752758911 1.0000000 +1 0.34752758911 1.0000000 S 1 - 1 0.68418878574E-01 1.0000000 +1 0.68418878574E-01 1.0000000 S 1 - 1 0.27323992904E-01 1.0000000 +1 0.27323992904E-01 1.0000000 P 4 - 1 2.7279200000 -0.37249884911871 - 2 1.9790500000 0.32572065995957 - 3 0.79980886805 0.50094655502482 - 4 0.38409397354 0.44385929492812 +1 2.7279200000 -0.37249884911871 +2 1.9790500000 0.32572065995957 +3 0.79980886805 0.50094655502482 +4 0.38409397354 0.44385929492812 P 1 - 1 0.16173582264 1.0000000 +1 0.16173582264 1.0000000 P 1 - 1 0.0300000 1.0000000 +1 0.0300000 1.0000000 D 4 - 1 3.9030833060 -0.0098209792625124 - 2 1.1363234302 0.19183629664092 - 3 0.45617043877 0.40597788538820 - 4 0.17470950748 0.43861485518224 +1 3.9030833060 -0.0098209792625124 +2 1.1363234302 0.19183629664092 +3 0.45617043877 0.40597788538820 +4 0.17470950748 0.43861485518224 D 1 - 1 0.61978796638E-01 1.0000000 +1 0.61978796638E-01 1.0000000 F 1 - 1 0.2651500 1.0000000 +1 0.2651500 1.0000000 ZIRCONIUM S 3 - 1 5.8737890000 0.54255558714 - 2 4.2872700000 -0.95241333244 - 3 1.4641370000 -0.13703926411 +1 5.8737890000 0.54255558714 +2 4.2872700000 -0.95241333244 +3 1.4641370000 -0.13703926411 S 1 - 1 0.83727682345 1.0000000 +1 0.83727682345 .88521584390 S 1 - 1 0.36849806511 1.0000000 +1 0.36849806511 1.0000000 S 1 - 1 0.77806859124E-01 1.0000000 +1 0.77806859124E-01 1.0000000 S 1 - 1 0.30273088330E-01 1.0000000 +1 0.30273088330E-01 1.0000000 P 4 - 1 2.8742240000 -0.46624086918 - 2 2.1199010000 0.45883133891 - 3 0.78845821105 0.58853912475 - 4 0.36332579847 0.35822232244 +1 2.8742240000 -0.46624086918 +2 2.1199010000 0.45883133891 +3 0.78845821105 0.58853912475 +4 0.36332579847 0.35822232244 P 1 - 1 0.14951762021 1.0000000 +1 0.14951762021 1.0000000 P 1 - 1 0.30000000000E-01 1.0000000 +1 0.30000000000E-01 1.0000000 D 4 - 1 4.2898623878 -0.12212868080E-01 - 2 1.3615557498 0.19692423520 - 3 0.56937550689 0.42057831659 - 4 0.22674948677 0.42757027999 +1 4.2898623878 -0.12212868080E-01 +2 1.3615557498 0.19692423520 +3 0.56937550689 0.42057831659 +4 0.22674948677 0.42757027999 D 1 - 1 0.83011031631E-01 1.0000000 +1 0.83011031631E-01 1.0000000 F 1 - 1 0.3926100 1.0000000 +1 0.3926100 1.0000000 NIOBIUM S 3 - 1 6.5663010000 -0.94917907866 - 2 4.5864380000 1.5736372883 - 3 3.7537700000 0.36380422981 +1 6.5663010000 -0.94917907866 +2 4.5864380000 1.5736372883 +3 3.7537700000 0.36380422981 S 1 - 1 0.84187717437 1.0000000 +1 0.84187717437 1.0000000 S 1 - 1 0.38160666177 1.0000000 +1 0.38160666177 1.0000000 S 1 - 1 0.85819911368E-01 1.0000000 +1 0.85819911368E-01 1.0000000 S 1 - 1 0.32702330370E-01 1.0000000 +1 0.32702330370E-01 1.0000000 P 4 - 1 3.0700630000 -0.51025115881 - 2 2.2379640000 0.53570598017 - 3 0.80801969671 0.63102216351 - 4 0.35783343432 0.30205908942 +1 3.0700630000 -0.51025115881 +2 2.2379640000 0.53570598017 +3 0.80801969671 0.63102216351 +4 0.35783343432 0.30205908942 P 1 - 1 0.13820085283 1.0000000 +1 0.13820085283 1.0000000 P 1 - 1 0.0360000 1.0000000 +1 0.0360000 1.0000000 D 4 - 1 4.6170975867 -0.13574476955E-01 - 2 1.5663438480 0.20374310496 - 3 0.66952425826 0.42997453105 - 4 0.27140946867 0.4179975484761 +1 4.6170975867 -0.13574476955E-01 +2 1.5663438480 0.20374310496 +3 0.66952425826 0.42997453105 +4 0.27140946867 0.4179975484761 D 1 - 1 0.10054426592 1.0000000 +1 0.10054426592 1.0000000 F 1 - 1 0.5227000 1.0000000 +1 0.5227000 1.0000000 MOLYBDENUM S 3 - 1 7.2033800000 -0.89310617237 - 2 5.0522950000 1.6074095756 - 3 2.9135330000 0.27804186088 +1 7.2033800000 -0.89310617237 +2 5.0522950000 1.6074095756 +3 2.9135330000 0.27804186088 S 1 - 1 0.97858218681 1.0000000 +1 0.97858218681 1.0000000 S 1 - 1 0.44369153753 1.0000000 +1 0.44369153753 1.0000000 S 1 - 1 0.92150090705E-01 1.0000000 +1 0.92150090705E-01 1.0000000 S 1 - 1 0.34802246935E-01 1.0000000 +1 0.34802246935E-01 1.0000000 P 4 - 1 3.1518660000 -0.71873040872 - 2 2.4534820000 0.76442887870 - 3 0.85030192180 0.64808585640 - 4 0.36918237179 0.26792115234 +1 3.1518660000 -0.71873040872 +2 2.4534820000 0.76442887870 +3 0.85030192180 0.64808585640 +4 0.36918237179 0.26792115234 P 1 - 1 0.13490627460 1.0000000 +1 0.13490627460 1.0000000 P 1 - 1 0.38200000000E-01 1.0000000 +1 0.38200000000E-01 1.0000000 D 4 - 1 5.0044445497 -0.21587364862E-01 - 2 1.7736823324 0.20958680086 - 3 0.76950591696 0.43730880599 - 4 0.31530878939 0.41123927009 +1 5.0044445497 -0.21587364862E-01 +2 1.7736823324 0.20958680086 +3 0.76950591696 0.43730880599 +4 0.31530878939 0.41123927009 D 1 - 1 0.11754374390 1.0000000 +1 0.11754374390 1.0000000 F 1 - 1 0.6554500 1.0000000 +1 0.6554500 1.0000000 TECHNETIUM S 3 - 1 7.4344020000 -1.1436289973 - 2 5.5513270000 1.8752000559 - 3 3.0230860000 0.23952854431 +1 7.4344020000 -1.1436289973 +2 5.5513270000 1.8752000559 +3 3.0230860000 0.23952854431 S 1 - 1 1.0647443990 1.0000000 +1 1.0647443990 1.0000000 S 1 - 1 0.48127808497 1.0000000 +1 0.48127808497 1.0000000 S 1 - 1 0.98299016952E-01 1.0000000 +1 0.98299016952E-01 1.0000000 S 1 - 1 0.36659977936E-01 1.0000000 +1 0.36659977936E-01 1.0000000 P 4 - 1 3.4490050000 -0.72277510434 - 2 2.6927370000 0.76458962802 - 3 0.94427370692 0.64533225171 - 4 0.41348148619 0.27195668811 +1 3.4490050000 -0.72277510434 +2 2.6927370000 0.76458962802 +3 0.94427370692 0.64533225171 +4 0.41348148619 0.27195668811 P 1 - 1 0.15488152305 1.0000000 +1 0.15488152305 1.0000000 P 1 - 1 0.40300000000E-01 1.0000000 +1 0.40300000000E-01 1.0000000 D 4 - 1 5.0906268699 -0.32176405405E-01 - 2 2.0156178510 0.21280802536 - 3 0.88113887240 0.44403309175 - 4 0.36427094833 0.40796933085 +1 5.0906268699 -0.32176405405E-01 +2 2.0156178510 0.21280802536 +3 0.88113887240 0.44403309175 +4 0.36427094833 0.40796933085 D 1 - 1 0.13678402297 1.0000000 +1 0.13678402297 1.0000000 F 1 - 1 0.7908500 1.0000000 +1 0.7908500 1.0000000 RUTHENIUM S 3 - 1 7.9365700000 -1.1772083350 - 2 5.9842450000 1.6197059592 - 3 4.8822200000 0.51065807556 +1 7.9365700000 -1.1772083350 +2 5.9842450000 1.6197059592 +3 4.8822200000 0.51065807556 S 1 - 1 1.1031002163 1.0000000 +1 1.1031002163 1.0000000 S 1 - 1 0.49818875261 1.0000000 +1 0.49818875261 1.0000000 S 1 - 1 0.10678711393 1.0000000 +1 0.10678711393 1.0000000 S 1 - 1 0.39191775872E-01 1.0000000 +1 0.39191775872E-01 1.0000000 P 4 - 1 3.7546090000 -0.70777873563 - 2 2.9165710000 0.74954391484 - 3 1.0322209568 0.64660609645 - 4 0.45249553774 0.27029086816 +1 3.7546090000 -0.70777873563 +2 2.9165710000 0.74954391484 +3 1.0322209568 0.64660609645 +4 0.45249553774 0.27029086816 P 1 - 1 0.16987042198 1.0000000 +1 0.16987042198 1.0000000 P 1 - 1 0.43000000000E-01 1.0000000 +1 0.43000000000E-01 1.0000000 D 4 - 1 5.7341846619 -0.35266111560E-01 - 2 2.2483686294 0.21802502222 - 3 0.98376978359 0.44709565013 - 4 0.40379445583 0.40371732508 +1 5.7341846619 -0.35266111560E-01 +2 2.2483686294 0.21802502222 +3 0.98376978359 0.44709565013 +4 0.40379445583 0.40371732508 D 1 - 1 0.14978618173 1.0000000 +1 0.14978618173 1.0000000 F 1 - 1 0.9431400 1.0000000 +1 0.9431400 1.0000000 RHODIUM S 3 - 1 7.9177440000 0.14014042010165E+01 - 2 6.8412070000 -0.17975072656312E+01 - 3 2.9598400000 -0.16225754496571 +1 7.9177440000 0.14014042010165E+01 +2 6.8412070000 -0.17975072656312E+01 +3 2.9598400000 -0.16225754496571 S 1 - 1 1.3166643441 1.0000000 +1 1.3166643441 .87495110714057 S 1 - 1 0.56907152172 1.0000000 +1 0.56907152172 1.0000000 S 1 - 1 0.10059695193 1.0000000 +1 0.10059695193 1.0000000 S 1 - 1 0.37071460798E-01 1.0000000 +1 0.37071460798E-01 1.0000000 P 4 - 1 4.1360790000 -0.55183328017626 - 2 2.9462810000 0.61370533515352 - 3 1.0792431924 0.64005434538256 - 4 0.46611217769 0.25958050755066 +1 4.1360790000 -0.55183328017626 +2 2.9462810000 0.61370533515352 +3 1.0792431924 0.64005434538256 +4 0.46611217769 0.25958050755066 P 1 - 1 0.17453169991 1.0000000 +1 0.17453169991 1.0000000 P 1 - 1 0.0410000 1.0000000 +1 0.0410000 1.0000000 D 4 - 1 6.8847131641 -0.15962387984517E-01 - 2 2.3837304391 0.23047555828858 - 3 1.0184384022 0.44075804027937 - 4 0.39957494644 0.39567661995894 +1 6.8847131641 -0.15962387984517E-01 +2 2.3837304391 0.23047555828858 +3 1.0184384022 0.44075804027937 +4 0.39957494644 0.39567661995894 D 1 - 1 0.13951120264 1.0000000 +1 0.13951120264 1.0000000 F 1 - 1 1.0949900 1.0000000 +1 1.0949900 1.0000000 PALLADIUM S 3 - 1 8.4756400000 1.2392391076 - 2 7.1657170000 -1.6563109970 - 3 3.1821100000 -0.13178619060 +1 8.4756400000 1.2392391076 +2 7.1657170000 -1.6563109970 +3 3.1821100000 -0.13178619060 S 1 - 1 1.3973644196 1.0000000 +1 1.3973644196 1.0000000 S 1 - 1 0.60532955868 1.0000000 +1 0.60532955868 1.0000000 S 1 - 1 0.10229514209 1.0000000 +1 0.10229514209 1.0000000 S 1 - 1 0.37338972881E-01 1.0000000 +1 0.37338972881E-01 1.0000000 P 4 - 1 4.2460970000 -0.82324104973 - 2 3.3925940000 0.87084659933 - 3 1.1975891264 0.63512225791 - 4 0.52673750585 0.27225338752 +1 4.2460970000 -0.82324104973 +2 3.3925940000 0.87084659933 +3 1.1975891264 0.63512225791 +4 0.52673750585 0.27225338752 P 1 - 1 0.20607094098 1.0000000 +1 0.20607094098 1.0000000 P 1 - 1 0.37000000000E-01 1.0000000 +1 0.37000000000E-01 1.0000000 D 4 - 1 7.3613290985 -0.17199885828E-01 - 2 2.6291037258 0.23313745275 - 3 1.1292744634 0.44536385867 - 4 0.44471659896 0.39293650406 +1 7.3613290985 -0.17199885828E-01 +2 2.6291037258 0.23313745275 +3 1.1292744634 0.44536385867 +4 0.44471659896 0.39293650406 D 1 - 1 0.15544893836 1.0000000 +1 0.15544893836 1.0000000 F 1 - 1 1.2462900 1.0000000 +1 1.2462900 1.0000000 SILVER S 3 - 1 9.0884420000 -1.9808918797 - 2 7.5407310000 2.7554513347 - 3 2.7940050000 0.22715408381 +1 9.0884420000 -1.9808918797 +2 7.5407310000 2.7554513347 +3 2.7940050000 0.22715408381 S 1 - 1 1.4918135849 1.0000000 +1 1.4918135849 1.0000000 S 1 - 1 0.63579159445 1.0000000 +1 0.63579159445 1.0000000 S 1 - 1 0.10368414161 1.0000000 +1 0.10368414161 1.0000000 S 1 - 1 0.37460004363E-01 1.0000000 +1 0.37460004363E-01 1.0000000 P 4 - 1 4.4512400000 -0.99352103771 - 2 3.6752630000 1.0500525237 - 3 1.2610620905 0.64747532537 - 4 0.54212477498 0.25621550723 +1 4.4512400000 -0.99352103771 +2 3.6752630000 1.0500525237 +3 1.2610620905 0.64747532537 +4 0.54212477498 0.25621550723 P 1 - 1 0.20221617026 1.0000000 +1 0.20221617026 1.0000000 P 1 - 1 0.0412000 1.0000000 +1 0.0412000 1.0000000 D 4 - 1 7.7956672292 -0.17042912377E-01 - 2 2.8926510238 0.23446154803 - 3 1.2474273203 0.44765877533 - 4 0.49313817671 0.39064954560 +1 7.7956672292 -0.17042912377E-01 +2 2.8926510238 0.23446154803 +3 1.2474273203 0.44765877533 +4 0.49313817671 0.39064954560 D 1 - 1 0.17285032603 1.0000000 +1 0.17285032603 1.0000000 F 1 - 1 1.3971100 1.0000000 +1 1.3971100 1.0000000 CADMIUM S 3 - 1 9.7270110000 -1.7930075316 - 2 7.8375230000 2.6110318971 - 3 5.0891940000 0.10748428949 +1 9.7270110000 -1.7930075316 +2 7.8375230000 2.6110318971 +3 5.0891940000 0.10748428949 S 1 - 1 1.4981738327 1.0000000 +1 1.4981738327 1.0000000 S 1 - 1 0.67281383129 1.0000000 +1 0.67281383129 1.0000000 S 1 - 1 0.13297424875 1.0000000 +1 0.13297424875 1.0000000 S 1 - 1 0.46915090488E-01 1.0000000 +1 0.46915090488E-01 1.0000000 P 4 - 1 4.7427160000 -1.0411923051 - 2 3.9366550000 1.1003682332 - 3 1.3569243142 0.65366639411 - 4 0.58791569541 0.24632369113 +1 4.7427160000 -1.0411923051 +2 3.9366550000 1.1003682332 +3 1.3569243142 0.65366639411 +4 0.58791569541 0.24632369113 P 1 - 1 0.21371239619 1.0000000 +1 0.21371239619 1.0000000 P 1 - 1 0.0516000 1.0000000 +1 0.0516000 1.0000000 D 4 - 1 7.8631040859 -0.21376239365E-01 - 2 3.2935059133 0.22596399568 - 3 1.4503676025 0.45294402972 - 4 0.59373316766 0.39218971958231E+00 +1 7.8631040859 -0.21376239365E-01 +2 3.2935059133 0.22596399568 +3 1.4503676025 0.45294402972 +4 0.59373316766 0.39218971958231E+00 D 1 - 1 0.21760141520 1.0000000 +1 0.21760141520 1.0000000 F 1 - 1 1.5981300 1.0000000 +1 1.5981300 1.0000000 INDIUM S 6 - 1 283.52297445 0.70132141424E-03 - 2 23.324282101 -0.90887432418E-01 - 3 16.868026844 0.28096825177 - 4 6.7866498137 -0.70697832452 - 5 1.6782596016 0.98671644913 - 6 0.78396870439 0.62568576302 +1 283.52297445 0.70132141424E-03 +2 23.324282101 -0.90887432418E-01 +3 16.868026844 0.28096825177 +4 6.7866498137 -0.70697832452 +5 1.6782596016 0.98671644913 +6 0.78396870439 0.62568576302 S 2 - 1 1.8276654775 -0.34151640249 - 2 0.83753492534 -0.59696724334 +1 1.8276654775 -0.34151640249 +2 0.83753492534 -0.59696724334 S 1 - 1 0.16643068973 1.0000000 +1 0.16643068973 1.0000000 S 1 - 1 0.61143742809E-01 1.0000000 +1 0.61143742809E-01 1.0000000 P 4 - 1 14.699191826 0.92248042349E-01 - 2 8.8709038051 -0.32437029300 - 3 1.1342905889 0.61162217018 - 4 0.52667652433 0.17609640386 +1 14.699191826 0.92248042349E-01 +2 8.8709038051 -0.32437029300 +3 1.1342905889 0.61162217018 +4 0.52667652433 0.17609640386 P 1 - 1 2.3284433667 1.0000000 +1 2.3284433667 1.0000000 P 1 - 1 0.16859144934 1.0000000 +1 0.16859144934 1.0000000 P 1 - 1 0.50070381081E-01 1.0000000 +1 0.50070381081E-01 1.0000000 D 5 - 1 31.378655926 0.54007004722E-02 - 2 18.290046326 -0.11208558948E-01 - 3 3.2551894590 0.30384519161 - 4 1.3874842584 0.54078109979 - 5 0.54248962672 0.38232680038 +1 31.378655926 0.54007004722E-02 +2 18.290046326 -0.11208558948E-01 +3 3.2551894590 0.30384519161 +4 1.3874842584 0.54078109979 +5 0.54248962672 0.38232680038 D 1 - 1 0.18000000000 1.0000000 +1 0.18000000000 1.0000000 TIN S 6 - 1 375.95156177 0.15224884228E-02 - 2 23.661818008 -0.16776065030 - 3 19.946281315 0.33989090393 - 4 6.8240270454 -0.84441791529 - 5 1.8771488722 0.92646952846 - 6 0.82033199226 0.53091094490 +1 375.95156177 0.15224884228E-02 +2 23.661818008 -0.16776065030 +3 19.946281315 0.33989090393 +4 6.8240270454 -0.84441791529 +5 1.8771488722 0.92646952846 +6 0.82033199226 0.53091094490 S 2 - 1 10.341549887 -0.90331119154E-02 - 2 1.3672524155 0.22980877714 +1 10.341549887 -0.90331119154E-02 +2 1.3672524155 0.22980877714 S 1 - 1 0.18314843823 1.0000000 +1 0.18314843823 1.0000000 S 1 - 1 0.69547226146E-01 1.0000000 +1 0.69547226146E-01 1.0000000 P 4 - 1 21.293597748 0.37103218279E-01 - 2 8.8171842499 -0.32351709661 - 3 1.2347028371 0.83846760898 - 4 0.57869142617 0.23294977050 +1 21.293597748 0.37103218279E-01 +2 8.8171842499 -0.32351709661 +3 1.2347028371 0.83846760898 +4 0.57869142617 0.23294977050 P 1 - 1 2.5084050284 1.0000000 +1 2.5084050284 1.0000000 P 1 - 1 0.21298577719 1.0000000 +1 0.21298577719 1.0000000 P 1 - 1 0.67364584657E-01 1.0000000 +1 0.67364584657E-01 1.0000000 D 5 - 1 39.693023177 0.39185734275E-02 - 2 20.852179275 -0.68210073667E-02 - 3 3.6907832774 0.27938420495 - 4 1.5849404530 0.52607409874 - 5 0.62772693365 0.36149465348 +1 39.693023177 0.39185734275E-02 +2 20.852179275 -0.68210073667E-02 +3 3.6907832774 0.27938420495 +4 1.5849404530 0.52607409874 +5 0.62772693365 0.36149465348 D 1 - 1 0.20500000000 1.0000000 +1 0.20500000000 1.0000000 ANTIMONY S 6 - 1 372.76139166 0.15878057239E-02 - 2 22.689478596 -0.15027605583 - 3 18.391547037 0.35915813039 - 4 7.6406271414 -0.74805091065 - 5 1.9052000235 0.92017581656 - 6 0.93007107773 0.46754079597 +1 372.76139166 0.15878057239E-02 +2 22.689478596 -0.15027605583 +3 18.391547037 0.35915813039 +4 7.6406271414 -0.74805091065 +5 1.9052000235 0.92017581656 +6 0.93007107773 0.46754079597 S 2 - 1 10.584496987 -0.14845336778E-01 - 2 1.4680242769 0.35289492025 +1 10.584496987 -0.14845336778E-01 +2 1.4680242769 0.35289492025 S 1 - 1 0.21621190032 1.0000000 +1 0.21621190032 1.0000000 S 1 - 1 0.83546307041E-01 1.0000000 +1 0.83546307041E-01 1.0000000 P 4 - 1 15.926550950 0.13206950012 - 2 10.052739237 -0.41511149340 - 3 1.2682183726 0.74197972626 - 4 0.57196620929 0.15580772750 +1 15.926550950 0.13206950012 +2 10.052739237 -0.41511149340 +3 1.2682183726 0.74197972626 +4 0.57196620929 0.15580772750 P 1 - 1 2.6190751238 1.0000000 +1 2.6190751238 1.0000000 P 1 - 1 0.25183282652 1.0000000 +1 0.25183282652 1.0000000 P 1 - 1 0.83389127684E-01 1.0000000 +1 0.83389127684E-01 1.0000000 D 5 - 1 45.485063360 0.32556415807E-02 - 2 18.504059617 -0.54952972010E-02 - 3 3.9156032308 0.27988806353 - 4 1.7142196009 0.51273377761 - 5 0.69675478242 0.33288802736 +1 45.485063360 0.32556415807E-02 +2 18.504059617 -0.54952972010E-02 +3 3.9156032308 0.27988806353 +4 1.7142196009 0.51273377761 +5 0.69675478242 0.33288802736 D 1 - 1 0.23060000000 1.0000000 +1 0.23060000000 1.0000000 TELLURIUM S 6 - 1 396.47954659 0.26307731203E-02 - 2 21.919773309 -0.13203517066 - 3 18.061271390 0.36203197834 - 4 8.1403463241 -0.75591120276 - 5 2.0705998798 0.79192928400 - 6 0.97715185085 0.40558342540 +1 396.47954659 0.26307731203E-02 +2 21.919773309 -0.13203517066 +3 18.061271390 0.36203197834 +4 8.1403463241 -0.75591120276 +5 2.0705998798 0.79192928400 +6 0.97715185085 0.40558342540 S 2 - 1 11.263563841 -0.15212984183E-01 - 2 1.6122696062 0.35202140517 +1 11.263563841 -0.15212984183E-01 +2 1.6122696062 0.35202140517 S 1 - 1 0.25095401705 1.0000000 +1 0.25095401705 1.0000000 S 1 - 1 0.97478452576E-01 1.0000000 +1 0.97478452576E-01 1.0000000 P 4 - 1 17.479502221 0.11517799182 - 2 10.433943171 -0.41205302672 - 3 1.3623024763 0.78760578076 - 4 0.59239616258 0.15283299018 +1 17.479502221 0.11517799182 +2 10.433943171 -0.41205302672 +3 1.3623024763 0.78760578076 +4 0.59239616258 0.15283299018 P 1 - 1 2.7961737670 1.0000000 +1 2.7961737670 1.0000000 P 1 - 1 0.29766401026 1.0000000 +1 0.29766401026 1.0000000 P 1 - 1 0.96151090240E-01 1.0000000 +1 0.96151090240E-01 1.0000000 D 5 - 1 50.821835991 0.33763474774E-02 - 2 18.884095378 -0.35221408938E-02 - 3 4.2527304630 0.28254216065 - 4 1.8757557092 0.52039372916 - 5 0.77069282849 0.32213541689 +1 50.821835991 0.33763474774E-02 +2 18.884095378 -0.35221408938E-02 +3 4.2527304630 0.28254216065 +4 1.8757557092 0.52039372916 +5 0.77069282849 0.32213541689 D 1 - 1 0.25000000000 1.0000000 +1 0.25000000000 1.0000000 IODINE S 6 - 1 445.90489176 0.20037290389E-02 - 2 23.336842412 -0.14989397324 - 3 19.583446104 0.36436474913 - 4 8.5112089186 -0.75538138199 - 5 2.1996161861 0.82816359356 - 6 1.0668970454 0.42161048110 +1 445.90489176 0.20037290389E-02 +2 23.336842412 -0.14989397324 +3 19.583446104 0.36436474913 +4 8.5112089186 -0.75538138199 +5 2.1996161861 0.82816359356 +6 1.0668970454 0.42161048110 S 2 - 1 11.720547572 -0.16160234511E-01 - 2 1.7625986449 0.35271525193 +1 11.720547572 -0.16160234511E-01 +2 1.7625986449 0.35271525193 S 1 - 1 0.28697476318 1.0000000 +1 0.28697476318 1.0000000 S 1 - 1 0.11227609607 1.0000000 +1 0.11227609607 1.0000000 P 4 - 1 20.499027254 0.77159335656E-01 - 2 10.558754576 -0.38370372780 - 3 1.5015895485 0.83554174719 - 4 0.64597173095 0.16787259488 +1 20.499027254 0.77159335656E-01 +2 10.558754576 -0.38370372780 +3 1.5015895485 0.83554174719 +4 0.64597173095 0.16787259488 P 1 - 1 3.0288656771 1.0000000 +1 3.0288656771 1.0000000 P 1 - 1 0.34506591841 1.0000000 +1 0.34506591841 1.0000000 P 1 - 1 0.11134513813 1.0000000 +1 0.11134513813 1.0000000 D 5 - 1 51.235354920 0.40345130346E-02 - 2 15.616239482 -0.50768108881E-02 - 3 4.5266002139 0.29151065356 - 4 2.0529808766 0.51145783605 - 5 0.87640281623 0.31232025297 +1 51.235354920 0.40345130346E-02 +2 15.616239482 -0.50768108881E-02 +3 4.5266002139 0.29151065356 +4 2.0529808766 0.51145783605 +5 0.87640281623 0.31232025297 D 1 - 1 0.30900000000 1.0000000 +1 0.30900000000 1.0000000 XENON S 5 - 1 6420.2481656 0.25092173886E-03 - 2 983.54530664 0.16251948178E-02 - 3 219.43881364 0.46037106451E-02 - 4 23.012587807 -0.14698707182 - 5 18.048324490 0.57524870348 +1 6420.2481656 0.25092173886E-03 +2 983.54530664 0.16251948178E-02 +3 219.43881364 0.46037106451E-02 +4 23.012587807 -0.14698707182 +5 18.048324490 0.57524870348 S 2 - 1 11.752550163 0.66038420156 - 2 6.2390917199 0.38470524721 +1 11.752550163 0.66038420156 +2 6.2390917199 0.38470524721 S 1 - 1 2.6257211320 1.0000000 +1 2.6257211320 1.0000000 S 1 - 1 1.2905042943 1.0000000 +1 1.2905042943 1.0000000 S 1 - 1 0.36204185060 1.0000000 +1 0.36204185060 1.0000000 S 1 - 1 0.14069888091 1.0000000 -P 3 - 1 193.81432545 0.95394802497E-03 - 2 21.725228086 0.57393353332E-01 - 3 9.8891605641 -0.27974266640 +1 0.14069888091 1.0000000 P 4 - 1 13.960683826 -0.50950157807E-01 - 2 4.0928947097 0.36669211800 - 3 2.2546815460 0.72619456861 - 4 1.1546596184 0.35555871740 +1 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1.0000000 +1 0.14084043578 1.0000000 S 1 - 1 0.49828673085E-01 1.0000000 +1 0.49828673085E-01 1.0000000 P 4 - 1 8.6697960000 0.21469187346391 - 2 6.2456140000 -0.44863071815131 - 3 1.5657036153 0.50653393256771 - 4 0.75577412863 0.54052273352337 +1 8.6697960000 0.21469187346391 +2 6.2456140000 -0.44863071815131 +3 1.5657036153 0.50653393256771 +4 0.75577412863 0.54052273352337 P 1 - 1 0.31306011113 1.0000000 +1 0.31306011113 1.0000000 P 1 - 1 0.0548000 1.0000000 +1 0.0548000 1.0000000 D 4 - 1 3.6994850000 -0.54840155964653 - 2 3.3617430000 0.56835425804006 - 3 1.1177053710 0.44304381513032 - 4 0.44322534858 0.47078394930144 +1 3.6994850000 -0.54840155964653 +2 3.3617430000 0.56835425804006 +3 1.1177053710 0.44304381513032 +4 0.44322534858 0.47078394930144 D 1 - 1 0.15641305125 1.0000000 +1 0.15641305125 1.0000000 F 1 - 1 0.6100800 1.0000000 +1 0.6100800 1.0000000 PLATINUM S 2 - 1 16.559563000 -0.53808800717 - 2 13.892440000 0.91402161377 +1 16.559563000 -0.53808800717 +2 13.892440000 0.91402161377 S 1 - 1 5.8531044732 1.0000000 +1 5.8531044732 1.0000000 S 1 - 1 1.2498640609 1.0000000 +1 1.2498640609 1.0000000 S 1 - 1 0.55606439459 1.0000000 +1 0.55606439459 1.0000000 S 1 - 1 0.13793093812 1.0000000 +1 0.13793093812 1.0000000 S 1 - 1 0.48989034059E-01 1.0000000 +1 0.48989034059E-01 1.0000000 P 4 - 1 8.1000000000 0.72955608128 - 2 7.2000000000 -0.95441807252 - 3 1.5588402917 0.57140490320 - 4 0.73230402180 0.49508234268 +1 8.1000000000 0.72955608128 +2 7.2000000000 -0.95441807252 +3 1.5588402917 0.57140490320 +4 0.73230402180 0.49508234268 P 1 - 1 0.30270484669 1.0000000 +1 0.30270484669 1.0000000 P 1 - 1 0.50000000000E-01 1.0000000 +1 0.50000000000E-01 1.0000000 D 4 - 1 4.6299536825 -0.87774450596E-01 - 2 2.1980241252 0.21158360681 - 3 0.93629991261 0.46533857641 - 4 0.37160028160 0.41129165525 +1 4.6299536825 -0.87774450596E-01 +2 2.1980241252 0.21158360681 +3 0.93629991261 0.46533857641 +4 0.37160028160 0.41129165525 D 1 - 1 0.13155928617 1.0000000 +1 0.13155928617 1.0000000 F 1 - 1 0.6681300 1.0000000 +1 0.6681300 1.0000000 GOLD S 2 - 1 20.115299000 -0.15910719389 - 2 12.193477000 0.79105526778 +1 20.115299000 -0.15910719389 +2 12.193477000 0.79105526778 S 1 - 1 6.0735294368 1.0000000 +1 6.0735294368 1.0000000 S 1 - 1 1.3174451569 1.0000000 +1 1.3174451569 1.0000000 S 1 - 1 0.58596768244 1.0000000 +1 0.58596768244 1.0000000 S 1 - 1 0.13875427354 1.0000000 +1 0.13875427354 1.0000000 S 1 - 1 0.48876985527E-01 1.0000000 +1 0.48876985527E-01 1.0000000 P 4 - 1 8.6096650000 0.50053018599 - 2 7.3353260000 -0.72681584494 - 3 1.6575296365 0.57315511417 - 4 0.78159310216 0.49579068859 +1 8.6096650000 0.50053018599 +2 7.3353260000 -0.72681584494 +3 1.6575296365 0.57315511417 +4 0.78159310216 0.49579068859 P 1 - 1 0.32384840661 1.0000000 +1 0.32384840661 1.0000000 P 1 - 1 0.0540000 1.0000000 +1 0.0540000 1.0000000 D 4 - 1 4.1439490000 -0.37099566643 - 2 3.5682570000 0.40197233762 - 3 1.2345757130 0.46001988624 - 4 0.48190232338 0.46152130957882E+00 +1 4.1439490000 -0.37099566643 +2 3.5682570000 0.40197233762 +3 1.2345757130 0.46001988624 +4 0.48190232338 0.46152130957882E+00 D 1 - 1 0.16490636769 1.0000000 +1 0.16490636769 1.0000000 F 1 - 1 0.7248200 1.0000000 +1 0.7248200 1.0000000 MERCURY S 2 - 1 26.842049000 -0.26845096483E-01 - 2 10.320909000 0.81771278143 +1 26.842049000 -0.26845096483E-01 +2 10.320909000 0.81771278143 S 1 - 1 6.3656242291 1.0000000 +1 6.3656242291 1.0000000 S 1 - 1 1.3898932095 1.0000000 +1 1.3898932095 1.0000000 S 1 - 1 0.63706742699 1.0000000 +1 0.63706742699 1.0000000 S 1 - 1 0.16047725098 1.0000000 +1 0.16047725098 1.0000000 S 1 - 1 0.56410423453E-01 1.0000000 +1 0.56410423453E-01 1.0000000 P 4 - 1 9.7729900000 0.21210940502 - 2 7.1690950000 -0.44026342153 - 3 1.7559567931 0.58406314464 - 4 0.83145670425 0.49359746203 +1 9.7729900000 0.21210940502 +2 7.1690950000 -0.44026342153 +3 1.7559567931 0.58406314464 +4 0.83145670425 0.49359746203 P 1 - 1 0.34494917659 1.0000000 +1 0.34494917659 1.0000000 P 1 - 1 0.07000000000 1.0000000 +1 0.07000000000 1.0000000 D 4 - 1 4.2800000000 -0.32033414305491 - 2 3.4800000000 0.37748470203231 - 3 1.2535869926 0.48342275878173 - 4 0.50841366863 0.43493523158359 +1 4.2800000000 -0.32033414305491 +2 3.4800000000 0.37748470203231 +3 1.2535869926 0.48342275878173 +4 0.50841366863 0.43493523158359 D 1 - 1 0.18501599388 1.0000000 +1 0.18501599388 1.0000000 F 1 - 1 0.7956900 1.0000000 +1 0.7956900 1.0000000 THALLIUM S 6 - 1 45.356924655 0.50938157397E-02 - 2 20.278843336 -0.14805704314 - 3 14.420612394 0.36768453564 - 4 6.2161909754 -0.66820394623 - 5 1.5002511178 0.96232806743 - 6 0.76330879305 0.33175999361 +1 45.356924655 0.50938157397E-02 +2 20.278843336 -0.14805704314 +3 14.420612394 0.36768453564 +4 6.2161909754 -0.66820394623 +5 1.5002511178 0.96232806743 +6 0.76330879305 0.33175999361 S 2 - 1 7.8193195283 -0.18828631537E-01 - 2 1.3176904042 0.32093431467 +1 7.8193195283 -0.18828631537E-01 +2 1.3176904042 0.32093431467 S 1 - 1 0.17643545481 1.0000000 +1 0.17643545481 1.0000000 S 1 - 1 0.65296835238E-01 1.0000000 +1 0.65296835238E-01 1.0000000 P 4 - 1 9.0323058024 0.22738839085 - 2 7.5356419671 -0.35117975889 - 3 1.0521421998 0.25690085604 - 4 0.50303932656 0.84549942764E-01 +1 9.0323058024 0.22738839085 +2 7.5356419671 -0.35117975889 +3 1.0521421998 0.25690085604 +4 0.50303932656 0.84549942764E-01 P 1 - 1 2.0067660913 1.0000000 +1 2.0067660913 1.0000000 P 1 - 1 0.16675605056 1.0000000 +1 0.16675605056 1.0000000 P 1 - 1 0.48596401464E-01 1.0000000 +1 0.48596401464E-01 1.0000000 D 5 - 1 9.4421940760 0.58250776986E-01 - 2 7.4410003381 -0.11789199301 - 3 1.9831617772 0.34232057636 - 4 0.91671748567 0.47557282350 - 5 0.39647207885 0.30528029435 +1 9.4421940760 0.58250776986E-01 +2 7.4410003381 -0.11789199301 +3 1.9831617772 0.34232057636 +4 0.91671748567 0.47557282350 +5 0.39647207885 0.30528029435 D 1 - 1 0.15500000000 1.0000000 +1 0.15500000000 1.0000000 LEAD S 6 - 1 55.727520333 0.29681153058E-02 - 2 20.302912827 -0.14352634362 - 3 14.558628750 0.37554188507 - 4 6.5370530973 -0.67253099800 - 5 1.5933900686 0.95887533909 - 6 0.83051419711 0.32593632538 +1 55.727520333 0.29681153058E-02 +2 20.302912827 -0.14352634362 +3 14.558628750 0.37554188507 +4 6.5370530973 -0.67253099800 +5 1.5933900686 0.95887533909 +6 0.83051419711 0.32593632538 S 2 - 1 8.0719473648 -0.20412061217E-01 - 2 1.4165737490 0.32865829049 +1 8.0719473648 -0.20412061217E-01 +2 1.4165737490 0.32865829049 S 1 - 1 0.20418933370 1.0000000 +1 0.20418933370 1.0000000 S 1 - 1 0.77159007761E-01 1.0000000 +1 0.77159007761E-01 1.0000000 P 4 - 1 9.5531412199 0.20542943990 - 2 7.5327685129 -0.36407590058 - 3 1.1185539567 0.32217481686 - 4 0.53739855255 0.96677743015E-01 +1 9.5531412199 0.20542943990 +2 7.5327685129 -0.36407590058 +3 1.1185539567 0.32217481686 +4 0.53739855255 0.96677743015E-01 P 1 - 1 2.1359869828 1.0000000 +1 2.1359869828 1.0000000 P 1 - 1 0.20027494801 1.0000000 +1 0.20027494801 1.0000000 P 1 - 1 0.63408011513E-01 1.0000000 +1 0.63408011513E-01 1.0000000 D 5 - 1 13.494505735 0.11571042371E-01 - 2 7.0609770411 -0.66746645076E-01 - 3 2.1581835375 0.33978760942 - 4 1.0148541418 0.48523039273 - 5 0.44632672920 0.29682924018 +1 13.494505735 0.11571042371E-01 +2 7.0609770411 -0.66746645076E-01 +3 2.1581835375 0.33978760942 +4 1.0148541418 0.48523039273 +5 0.44632672920 0.29682924018 D 1 - 1 0.17500000000 1.0000000 +1 0.17500000000 1.0000000 BISMUTH S 6 - 1 175.19632102 0.80278879028E-03 - 2 19.820147783 -0.14624461250 - 3 14.960110102 0.37435719885 - 4 6.7065785571 -0.68476017748 - 5 1.7391967524 0.90967322081 - 6 0.94504730591 0.38695797807 +1 175.19632102 0.80278879028E-03 +2 19.820147783 -0.14624461250 +3 14.960110102 0.37435719885 +4 6.7065785571 -0.68476017748 +5 1.7391967524 0.90967322081 +6 0.94504730591 0.38695797807 S 2 - 1 8.4636832909 -0.20037183144E-01 - 2 1.5317838545 0.31054408682 +1 8.4636832909 -0.20037183144E-01 +2 1.5317838545 0.31054408682 S 1 - 1 0.23405391503 1.0000000 +1 0.23405391503 1.0000000 S 1 - 1 0.90268814613E-01 1.0000000 +1 0.90268814613E-01 1.0000000 P 4 - 1 10.672046293 0.14391258793 - 2 7.1992185915 -0.37994608603 - 3 1.5359697528 0.53268032065 - 4 0.72201275727 0.23037698678 +1 10.672046293 0.14391258793 +2 7.1992185915 -0.37994608603 +3 1.5359697528 0.53268032065 +4 0.72201275727 0.23037698678 P 1 - 1 2.8508661858 1.0000000 +1 2.8508661858 1.0000000 P 1 - 1 0.23769418731 1.0000000 +1 0.23769418731 1.0000000 P 1 - 1 0.78768140453E-01 1.0000000 +1 0.78768140453E-01 1.0000000 D 5 - 1 15.834273510 0.85062993231E-02 - 2 7.0956896087 -0.65954380016E-01 - 3 2.3363137007 0.33707163406 - 4 1.1208861366 0.49128719933 - 5 0.50309487376 0.29095930644 +1 15.834273510 0.85062993231E-02 +2 7.0956896087 -0.65954380016E-01 +3 2.3363137007 0.33707163406 +4 1.1208861366 0.49128719933 +5 0.50309487376 0.29095930644 D 1 - 1 0.20000000000 1.0000000 +1 0.20000000000 1.0000000 POLONIUM S 6 - 1 278.13783916 0.91690497839E-03 - 2 19.659291105 -0.14713009283 - 3 15.016229647 0.38790413631 - 4 7.1149978720 -0.67059966298 - 5 1.7879214122 0.91212928327 - 6 0.94021655206 0.29153755200 +1 278.13783916 0.91690497839E-03 +2 19.659291105 -0.14713009283 +3 15.016229647 0.38790413631 +4 7.1149978720 -0.67059966298 +5 1.7879214122 0.91212928327 +6 0.94021655206 0.29153755200 S 2 - 1 8.7584161749 -0.21561417525E-01 - 2 1.6503945866 0.31638990001 +1 8.7584161749 -0.21561417525E-01 +2 1.6503945866 0.31638990001 S 1 - 1 0.26329582133 1.0000000 +1 0.26329582133 1.0000000 S 1 - 1 0.10190654304 1.0000000 +1 0.10190654304 1.0000000 P 4 - 1 10.445945973 0.23631841405 - 2 8.0293101888 -0.45017818996 - 3 1.3588798023 0.44160334658 - 4 0.66829182929 0.14575285544 +1 10.445945973 0.23631841405 +2 8.0293101888 -0.45017818996 +3 1.3588798023 0.44160334658 +4 0.66829182929 0.14575285544 P 1 - 1 2.4460635387 1.0000000 +1 2.4460635387 1.0000000 P 1 - 1 0.27242942777 1.0000000 +1 0.27242942777 1.0000000 P 1 - 1 0.88796031338E-01 1.0000000 +1 0.88796031338E-01 1.0000000 D 5 - 1 18.292670150 0.72030963652E-02 - 2 7.1695578539 -0.66160544754E-01 - 3 2.5029225180 0.34363449378 - 4 1.2115945443 0.50529101033 - 5 0.54713334240 0.28301155453 +1 18.292670150 0.72030963652E-02 +2 7.1695578539 -0.66160544754E-01 +3 2.5029225180 0.34363449378 +4 1.2115945443 0.50529101033 +5 0.54713334240 0.28301155453 D 1 - 1 0.21500000000 1.0000000 +1 0.21500000000 1.0000000 ASTATINE S 6 - 1 303.23376176 0.63504969788E-03 - 2 20.289449240 -0.13823165350 - 3 15.383783126 0.38333193283 - 4 7.4702184232 -0.66837560338 - 5 1.8731608346 0.91545877992 - 6 0.97426847543 0.25559567998 +1 303.23376176 0.63504969788E-03 +2 20.289449240 -0.13823165350 +3 15.383783126 0.38333193283 +4 7.4702184232 -0.66837560338 +5 1.8731608346 0.91545877992 +6 0.97426847543 0.25559567998 S 2 - 1 8.9610112498 -0.23092977605E-01 - 2 1.7804284294 0.31690635939 +1 8.9610112498 -0.23092977605E-01 +2 1.7804284294 0.31690635939 S 1 - 1 0.29269461143 1.0000000 +1 0.29269461143 1.0000000 S 1 - 1 0.11395353119 1.0000000 +1 0.11395353119 1.0000000 P 4 - 1 10.722023134 0.26194870008 - 2 8.4823338656 -0.46607228264 - 3 1.3474291294 0.42119853309 - 4 0.62824011467 0.10643224457 +1 10.722023134 0.26194870008 +2 8.4823338656 -0.46607228264 +3 1.3474291294 0.42119853309 +4 0.62824011467 0.10643224457 P 1 - 1 2.4814896839 1.0000000 +1 2.4814896839 1.0000000 P 1 - 1 0.31036518470 1.0000000 +1 0.31036518470 1.0000000 P 1 - 1 0.10144862043 1.0000000 +1 0.10144862043 1.0000000 D 5 - 1 20.799819604 0.65227965381E-02 - 2 7.1664616770 -0.67780885217E-01 - 3 2.6934397048 0.33954991335 - 4 1.3175112423 0.50899559178 - 5 0.59997066293 0.27526771759 +1 20.799819604 0.65227965381E-02 +2 7.1664616770 -0.67780885217E-01 +3 2.6934397048 0.33954991335 +4 1.3175112423 0.50899559178 +5 0.59997066293 0.27526771759 D 1 - 1 0.23500000000 1.0000000 +1 0.23500000000 1.0000000 RADON S 5 - 1 5187.7442468 0.16097034848E-03 - 2 768.14491207 0.10508214789E-02 - 3 159.35182065 0.27375438093E-02 - 4 21.863432724 -0.55045904905 - 5 18.388689978 0.78321373922 +1 5187.7442468 0.16097034848E-03 +2 768.14491207 0.10508214789E-02 +3 159.35182065 0.27375438093E-02 +4 21.863432724 -0.55045904905 +5 18.388689978 0.78321373922 S 2 - 1 24.816226448 -0.82636797204E-01 - 2 7.2923301677 1.0926256000 +1 24.816226448 -0.82636797204E-01 +2 7.2923301677 1.0926256000 S 1 - 1 2.0850437166 1.0000000 +1 2.0850437166 1.0000000 S 1 - 1 1.0915245945 1.0000000 +1 1.0915245945 1.0000000 S 1 - 1 0.34915708428 1.0000000 +1 0.34915708428 1.0000000 S 1 - 1 0.13648422952 1.0000000 -P 3 - 1 194.68918723 0.26265814046E-03 - 2 11.210013525 0.19952302621 - 3 7.5298316489 -0.45994479561 +1 0.13648422952 1.0000000 P 4 - 1 9.0845000304 -0.23093917426 - 2 6.2631489717 0.39747614192 - 3 2.2545193734 0.83026693838 - 4 1.1180666918 0.51467013112 +1 9.0845000304 -0.23093917426 +2 6.2631489717 0.39747614192 +3 2.2545193734 0.83026693838 +4 1.1180666918 0.51467013112 +P 3 +1 194.68918723 0.26265814046E-03 +2 11.210013525 0.19952302621 +3 7.5298316489 -0.45994479561 P 1 - 1 0.47444492594 1.0000000 +1 0.47444492594 1.0000000 P 1 - 1 0.20172354616 1.0000000 +1 0.20172354616 1.0000000 P 1 - 1 0.79503144392E-01 1.0000000 +1 0.79503144392E-01 1.0000000 D 6 - 1 75.302723665 0.73590238429E-03 - 2 17.965913830 0.89490827389E-02 - 3 7.3741298033 -0.76641663693E-01 - 4 3.2296258578 0.22975404602 - 5 1.7937840508 0.43991495311 - 6 0.94633319732 0.35259395198 +1 75.302723665 0.73590238429E-03 +2 17.965913830 0.89490827389E-02 +3 7.3741298033 -0.76641663693E-01 +4 3.2296258578 0.22975404602 +5 1.7937840508 0.43991495311 +6 0.94633319732 0.35259395198 D 1 - 1 0.46860482223 1.0000000 +1 0.46860482223 1.0000000 D 1 - 1 0.20000000000 1.0000000 +1 0.20000000000 1.0000000 F 1 - 1 0.4180600 1.0000000 +1 2.1000000 1.0000000 F 1 - 1 2.1000000 1.0000000 - +1 0.4180600 1.0000000 +$END +$ECP +RB-ECP GEN 28 3 +1 ----- f-ul potential ----- + -12.3169000 2 3.8431140 +3 ----- s-f potential ----- + 89.5001980 2 5.0365510 + 0.4937610 2 1.9708490 + 12.3169000 2 3.8431140 +3 ----- p-f potential ----- + 58.5689740 2 4.2583410 + 0.4317910 2 1.4707090 + 12.3169000 2 3.8431140 +3 ----- d-f potential ----- + 26.2248980 2 3.0231270 + 0.9628390 2 0.6503830 + 12.3169000 2 3.8431140 +SR-ECP GEN 28 3 +1 ----- f-ul potential ----- + -15.8059920 2 4.6339750 +3 ----- s-f potential ----- + 135.4794300 2 7.4000740 + 17.5344630 2 3.6063790 + 15.8059920 2 4.6339750 +3 ----- p-f potential ----- + 88.3597090 2 6.4848680 + 15.3943720 2 3.2880530 + 15.8059920 2 4.6339750 +3 ----- d-f potential ----- + 29.8889870 2 4.6228410 + 6.6594140 2 2.2469040 + 15.8059920 2 4.6339750 +Y-ECP GEN 28 3 +2 ----- f-ul potential ----- + -19.12219811 2 6.5842120 + -2.43637543 2 3.2921060 +4 ----- s-f potential ----- + 135.15384412 2 7.4880494 + 15.55244130 2 3.7440247 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- p-f potential ----- + 87.78499167 2 6.4453772 + 11.56406599 2 3.2226886 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- d-f potential ----- + 29.70100072 2 4.6584472 + 5.53996847 2 2.3292236 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +ZR-ECP GEN 28 3 +2 ----- f-ul potential ----- + -21.09377605 2 7.5400000 + -3.08069427 2 3.7700000 +4 ----- s-f potential ----- + 150.26759106 2 8.2000000 + 18.97621650 2 4.0897278 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- p-f potential ----- + 99.62212372 2 7.1100000 + 14.16873329 2 3.5967980 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- d-f potential ----- + 35.04512355 2 5.3500000 + 6.11125948 2 2.4918215 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +NB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -22.92954996 2 8.4900000 + -3.66630986 2 4.2500000 +4 ----- s-f potential ----- + 165.17914349 2 8.9000000 + 21.99297437 2 4.4300000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- p-f potential ----- + 111.79441445 2 7.7700000 + 16.63348326 2 3.9600000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- d-f potential ----- + 38.11224880 2 6.0500000 + 8.03916727 2 2.8400000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +MO-ECP GEN 28 3 +2 ----- f-ul potential ----- + -24.80517707 2 9.4500000 + -4.15378155 2 4.7200000 +4 ----- s-f potential ----- + 180.10310850 2 9.7145938 + 24.99722791 2 4.6805004 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- p-f potential ----- + 123.77275231 2 8.1421366 + 19.53022800 2 4.6259863 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- d-f potential ----- + 48.37502229 2 6.6184148 + 8.89205274 2 3.2487516 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +TC-ECP GEN 28 3 +2 ----- f-ul potential ----- + -26.56244747 2 10.4000000 + -4.58568054 2 5.2000000 +4 ----- s-f potential ----- + 195.15916591 2 10.4223462 + 28.09260333 2 5.0365160 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- p-f potential ----- + 135.28456622 2 8.9504494 + 21.80650430 2 4.8544394 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- d-f potential ----- + 54.32972942 2 6.9456968 + 11.15506795 2 3.9705849 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +RU-ECP GEN 28 3 +2 ----- f-ul potential ----- + -28.34061627 2 11.3600000 + -4.94462923 2 5.6800000 +4 ----- s-f potential ----- + 209.82297122 2 11.1052693 + 30.65472642 2 5.4147454 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- p-f potential ----- + 146.33618228 2 9.7712707 + 24.12787723 2 5.0739908 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- d-f potential ----- + 67.51589667 2 7.6714231 + 9.87010415 2 4.1365647 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +RH-ECP GEN 28 3 +2 ----- f-ul potential ----- + -30.09345572 2 12.3100000 + -5.21848192 2 6.1600000 +4 ----- s-f potential ----- + 225.34775353 2 11.7200000 + 32.82318898 2 5.8200000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- p-f potential ----- + 158.70941159 2 10.4200000 + 26.44410049 2 5.4500000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- d-f potential ----- + 62.75862572 2 8.8200000 + 10.97871947 2 3.8700000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +PD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -31.92955431 2 13.2700000 + -5.39821694 2 6.6300000 +4 ----- s-f potential ----- + 240.22904033 2 12.4300000 + 35.17194347 2 6.1707594 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- p-f potential ----- + 170.41727605 2 11.0800000 + 28.47213287 2 5.8295541 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- d-f potential ----- + 69.01384488 2 9.5100000 + 11.75086158 2 4.1397811 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +AG-ECP GEN 28 3 +2 ----- f-ul potential ----- + -33.68992012 2 14.2200000 + -5.53112021 2 7.1100000 +4 ----- s-f potential ----- + 255.13936452 2 13.1300000 + 36.86612154 2 6.5100000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- p-f potential ----- + 182.18186871 2 11.7400000 + 30.35775148 2 6.2000000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- d-f potential ----- + 73.71926087 2 10.2100000 + 12.50211712 2 4.3800000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +CD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -35.47662555 2 15.1847957 + -5.61767685 2 7.5923978 +4 ----- s-f potential ----- + 270.00948324 2 13.8358689 + 38.76730798 2 6.8572704 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- p-f potential ----- + 193.82962939 2 12.4049710 + 31.89652523 2 6.5677995 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- d-f potential ----- + 79.19364700 2 10.8969253 + 13.23082674 2 4.6411649 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +IN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -13.72807800 2 12.53905600 + -18.20686600 2 12.55256100 +4 ----- s-f potential ----- + 281.12235000 2 15.39282200 + 61.90147000 2 8.05586400 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- p-f potential ----- + 67.46215400 2 13.92867200 + 134.94925000 2 13.34723400 + 14.74614000 2 7.61413200 + 29.63926200 2 7.31836500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- d-f potential ----- + 35.49325400 2 14.03471500 + 53.17877300 2 14.51161600 + 9.17728100 2 5.55055000 + 12.39241000 2 5.05941500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +SN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -12.57633300 2 12.28234800 + -16.59594400 2 12.27215000 +4 ----- s-f potential ----- + 279.98868200 2 17.42041400 + 62.37781000 2 7.63115500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- p-f potential ----- + 66.16252300 2 16.13102400 + 132.17439600 2 15.62807700 + 16.33941700 2 7.32560800 + 32.48895900 2 6.94251900 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- d-f potential ----- + 36.38744100 2 15.51497600 + 54.50784100 2 15.18816000 + 8.69682300 2 5.45602400 + 12.84020800 2 5.36310500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +SB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.36680100 2 14.44497800 + -20.29613800 2 14.44929500 +4 ----- s-f potential ----- + 281.07158100 2 16.33086500 + 61.71660400 2 8.55654200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- p-f potential ----- + 67.45738000 2 14.47033700 + 134.93350300 2 13.81619400 + 14.71634400 2 8.42492400 + 29.51851200 2 8.09272800 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- d-f potential ----- + 35.44781500 2 14.88633100 + 53.14346600 2 15.14631900 + 9.17922300 2 5.90826700 + 13.24025300 2 5.59432200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +TE-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.74545000 2 15.20616800 + -20.74244800 2 15.20170200 +4 ----- s-f potential ----- + 281.04584300 2 16.81447300 + 61.62065600 2 8.79352600 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- p-f potential ----- + 67.44946400 2 14.87780100 + 134.90430400 2 14.26973100 + 14.68954700 2 8.72443500 + 29.41506300 2 8.29151500 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- d-f potential ----- + 35.43205700 2 15.20500800 + 53.13568700 2 15.22584800 + 9.06980200 2 6.07176900 + 13.12230400 2 5.80476000 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +I-ECP GEN 28 3 +4 ----- f-ul potential ----- + -21.84204000 2 19.45860900 + -28.46819100 2 19.34926000 + -0.24371300 2 4.82376700 + -0.32080400 2 4.88431500 +7 ----- s-f potential ----- + 49.99429300 2 40.01583500 + 281.02531700 2 17.42974700 + 61.57332600 2 9.00548400 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +8 ----- p-f potential ----- + 67.44284100 2 15.35546600 + 134.88113700 2 14.97183300 + 14.67505100 2 8.96016400 + 29.37566600 2 8.25909600 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +10 ----- d-f potential ----- + 35.43952900 2 15.06890800 + 53.17605700 2 14.55532200 + 9.06719500 2 6.71864700 + 13.20693700 2 6.45639300 + 0.08933500 2 1.19177900 + 0.05238000 2 1.29115700 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +XE-ECP GEN 28 3 +4 ----- f-ul potential ----- + -23.08929500 2 20.88155700 + -30.07447500 2 20.78344300 + -0.28822700 2 5.25338900 + -0.38692400 2 5.36118800 +7 ----- s-f potential ----- + 49.99796200 2 40.00518400 + 281.01330300 2 17.81221400 + 61.53825500 2 9.30415000 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +8 ----- p-f potential ----- + 67.43914200 2 15.70177200 + 134.87471100 2 15.25860800 + 14.66330000 2 9.29218400 + 29.35473000 2 8.55900300 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +10 ----- d-f potential ----- + 35.43690800 2 15.18560000 + 53.19577200 2 14.28450000 + 9.04623200 2 7.12188900 + 13.22368100 2 6.99196300 + 0.08485300 2 0.62394600 + 0.04415500 2 0.64728400 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +CS-ECP GEN 46 3 +1 ----- f-ul potential ----- + -28.8843090 2 3.1232690 +3 ----- s-f potential ----- + 84.5477300 2 4.0797500 + 16.6541730 2 2.4174060 + 28.8843090 2 3.1232690 +3 ----- p-f potential ----- + 157.0490590 2 5.5140800 + 26.4233070 2 2.1603160 + 28.8843090 2 3.1232690 +3 ----- d-f potential ----- + 13.1727530 2 1.8074100 + 3.3428330 2 0.8581820 + 28.8843090 2 3.1232690 +BA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -33.4731740 2 3.5894650 +3 ----- s-f potential ----- + 427.8458160 2 9.5269860 + 204.4175300 2 4.4875100 + 33.4731740 2 3.5894650 +3 ----- p-f potential ----- + 293.6058640 2 8.3159300 + 294.1933160 2 4.2922170 + 33.4731740 2 3.5894650 +3 ----- d-f potential ----- + 112.5504020 2 5.9161080 + 181.7826210 2 2.8748420 + 33.4731740 2 3.5894650 +LA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -36.0100160 2 4.0286000 +3 ----- s-f potential ----- + 91.9321770 2 3.3099000 + -3.7887640 2 1.6550000 + 36.0100160 2 4.0286000 +3 ----- p-f potential ----- + 63.7594860 2 2.8368000 + -0.6479580 2 1.4184000 + 36.0100160 2 4.0286000 +3 ----- d-f potential ----- + 36.1161730 2 2.0213000 + 0.2191140 2 1.0107000 + 36.0100160 2 4.0286000 +CE-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 580.08345700 2 20.13782900 +1 ----- p-h potential ----- + 310.30283300 2 15.99848200 +1 ----- d-h potential ----- + 167.81394400 2 14.97418700 +1 ----- f-h potential ----- + -49.39022900 2 23.40245500 +1 ----- g-h potential ----- + -21.33187900 2 16.57055300 +PR-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 577.57312200 2 20.76627800 +1 ----- p-h potential ----- + 295.78584600 2 16.07844800 +1 ----- d-h potential ----- + 150.86705500 2 14.70508900 +1 ----- f-h potential ----- + -48.73676600 2 23.37896900 +1 ----- g-h potential ----- + -22.32948800 2 17.44713800 +ND-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 574.37098000 2 21.35226700 +1 ----- p-h potential ----- + 280.94644000 2 16.11926500 +1 ----- d-h potential ----- + 138.67062700 2 14.49410300 +1 ----- f-h potential ----- + -47.52266800 2 23.18386000 +1 ----- g-h potential ----- + -23.34458700 2 18.34417400 +PM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 575.39574900 2 21.94286500 +1 ----- p-h potential ----- + 281.70451400 2 16.55516100 +1 ----- d-h potential ----- + 123.52473700 2 13.96030800 +1 ----- f-h potential ----- + -50.74151100 2 24.03354600 +1 ----- g-h potential ----- + -24.37251000 2 19.26024500 +SM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 572.98533200 2 22.34447100 +1 ----- p-h potential ----- + 272.35914500 2 16.69459000 +1 ----- d-h potential ----- + 115.29390000 2 13.72770500 +1 ----- f-h potential ----- + -51.10839200 2 24.05909200 +1 ----- g-h potential ----- + -25.42188500 2 20.19724900 +EU-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 607.65933100 2 23.47138400 +1 ----- p-h potential ----- + 264.38547600 2 16.77247900 +1 ----- d-h potential ----- + 115.38137500 2 13.98134300 +1 ----- f-h potential ----- + -49.40079400 2 23.96288800 +1 ----- g-h potential ----- + -26.74827300 2 21.23245800 +GD-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 637.20086900 2 24.60215100 +1 ----- p-h potential ----- + 261.68960100 2 16.88925000 +1 ----- d-h potential ----- + 106.85653300 2 13.64335800 +1 ----- f-h potential ----- + -50.68359000 2 24.12691700 +1 ----- g-h potential ----- + -27.57963000 2 22.13188700 +TB-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 668.59715500 2 24.95295600 +1 ----- p-h potential ----- + 266.98047500 2 17.61089900 +1 ----- d-h potential ----- + 97.50659600 2 12.97600900 +1 ----- f-h potential ----- + -52.17575700 2 24.24886900 +1 ----- g-h potential ----- + -28.69426800 2 23.13067200 +DY-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 705.67122100 2 26.42958600 +1 ----- p-h potential ----- + 254.86698900 2 17.31703400 +1 ----- d-h potential ----- + 95.04518700 2 12.91359900 +1 ----- f-h potential ----- + -54.57409300 2 24.90787800 +1 ----- g-h potential ----- + -29.82827700 2 24.14875300 +HO-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 755.70313600 2 28.39725700 +1 ----- p-h potential ----- + 253.55199800 2 17.43863300 +1 ----- d-h potential ----- + 89.63567700 2 12.43421200 +1 ----- f-h potential ----- + -55.48203600 2 25.38701000 +1 ----- g-h potential ----- + -30.99112500 2 25.18850100 +ER-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 800.95287600 2 29.79859200 +1 ----- p-h potential ----- + 262.01986900 2 18.11423700 +1 ----- d-h potential ----- + 80.17055200 2 11.36958700 +1 ----- f-h potential ----- + -42.33628500 2 21.82123300 +1 ----- g-h potential ----- + -32.18527800 2 26.25073500 +TM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 845.51074300 2 31.14412200 +1 ----- p-h potential ----- + 258.58523900 2 18.09235300 +1 ----- d-h potential ----- + 80.72905900 2 11.46915900 +1 ----- f-h potential ----- + -48.70126600 2 23.60554400 +1 ----- g-h potential ----- + -33.39549600 2 27.32978100 +YB-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 891.01377700 2 32.42448400 +1 ----- p-h potential ----- + 264.03695300 2 18.65623200 +1 ----- d-h potential ----- + 73.92391900 2 10.49022200 +1 ----- f-h potential ----- + -39.59217300 2 20.77418300 +1 ----- g-h potential ----- + -34.63863800 2 28.43102800 +LU-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 989.99558400 2 35.16209700 +1 ----- p-h potential ----- + 278.86565200 2 19.46440200 +1 ----- d-h potential ----- + 71.00917800 2 10.00686500 +1 ----- f-h potential ----- + -47.40589000 2 23.51793200 +1 ----- g-h potential ----- + -35.55714600 2 29.41223800 +HF-ECP GEN 60 3 +1 ----- f-ul potential ----- + 10.04672251 2 1.78576984 +3 ----- s-f potential ----- + 1499.28471073 2 14.76995900 + 40.28210136 2 7.38497940 + -10.04672251 2 1.78576984 +3 ----- p-f potential ----- + 397.73300533 2 9.84948950 + 19.31640586 2 4.92474450 + -10.04672251 2 1.78576984 +3 ----- d-f potential ----- + 101.32980526 2 6.09675640 + 5.87343821 2 3.04837820 + -10.04672251 2 1.78576984 +TA-ECP GEN 60 3 +1 ----- f-ul potential ----- + 12.01796094 2 2.01788111 +3 ----- s-f potential ----- + 1345.88064703 2 14.54640770 + 36.76680620 2 7.27320380 + -12.01796094 2 2.01788111 +3 ----- p-f potential ----- + 378.42530145 2 9.93556529 + 22.29309086 2 4.96778243 + -12.01796094 2 2.01788111 +3 ----- d-f potential ----- + 104.88395571 2 6.34737691 + 8.75584805 2 3.17368846 + -12.01796094 2 2.01788111 +W-ECP GEN 60 3 +1 ----- f-ul potential ----- + 14.15257947 2 2.25888846 +3 ----- s-f potential ----- + 1192.39588226 2 14.32285640 + 32.52293315 2 7.16142810 + -14.15257947 2 2.25888846 +3 ----- p-f potential ----- + 359.03196711 2 10.02164110 + 24.03038019 2 5.01082040 + -14.15257947 2 2.25888846 +3 ----- d-f potential ----- + 108.30134897 2 6.59799743 + 10.98252827 2 3.29899871 + -14.15257947 2 2.25888846 +RE-ECP GEN 60 3 +1 ----- f-ul potential ----- + 16.44985227 2 2.50865059 +3 ----- s-f potential ----- + 1038.95157226 2 14.09930510 + 29.56173830 2 7.04965250 + -16.44985227 2 2.50865059 +3 ----- p-f potential ----- + 339.54350965 2 10.10771690 + 24.91369646 2 5.05385830 + -16.44985227 2 2.50865059 +3 ----- d-f potential ----- + 111.69965275 2 6.84861794 + 12.62432927 2 3.42430897 + -16.44985227 2 2.50865059 +OS-ECP GEN 60 3 +1 ----- f-ul potential ----- + 18.90945701 2 2.76707510 +3 ----- s-f potential ----- + 885.40571914 2 13.87575390 + 25.96704014 2 6.93787690 + -18.90945701 2 2.76707510 +3 ----- p-f potential ----- + 320.08390185 2 10.19379260 + 26.14876493 2 5.09689620 + -18.90945701 2 2.76707510 +3 ----- d-f potential ----- + 115.04484313 2 7.09923846 + 13.62257457 2 3.54961923 + -18.90945701 2 2.76707510 +IR-ECP GEN 60 3 +1 ----- f-ul potential ----- + 21.53103107 2 3.03407192 +3 ----- s-f potential ----- + 732.26919978 2 13.65220260 + 26.48472087 2 6.82610130 + -21.53103107 2 3.03407192 +3 ----- p-f potential ----- + 299.48947357 2 10.27986840 + 26.46623354 2 5.13993410 + -21.53103107 2 3.03407192 +3 ----- d-f potential ----- + 124.45759451 2 7.34985897 + 14.03599518 2 3.67492949 + -21.53103107 2 3.03407192 +PT-ECP GEN 60 3 +1 ----- f-ul potential ----- + 24.31437573 2 3.30956857 +3 ----- s-f potential ----- + 579.22386092 2 13.42865130 + 29.66949062 2 6.71432560 + -24.31437573 2 3.30956857 +3 ----- p-f potential ----- + 280.86077422 2 10.36594420 + 26.74538204 2 5.18297210 + -24.31437573 2 3.30956857 +3 ----- d-f potential ----- + 120.39644429 2 7.60047949 + 15.81092058 2 3.80023974 + -24.31437573 2 3.30956857 +AU-ECP GEN 60 3 +2 ----- f-ul potential ----- + 30.49008890 2 4.78982000 + 5.17107381 2 2.39491000 +4 ----- s-f potential ----- + 426.84667920 2 13.20510000 + 37.00708285 2 6.60255000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- p-f potential ----- + 261.19958038 2 10.45202000 + 26.96249604 2 5.22601000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- d-f potential ----- + 124.79066561 2 7.85110000 + 16.30072573 2 3.92555000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +HG-ECP GEN 60 3 +1 ----- f-ul potential ----- + 30.36499643 2 3.88579112 +3 ----- s-f potential ----- + 275.73721174 2 12.98154870 + 49.08921249 2 6.49077440 + -30.36499643 2 3.88579112 +3 ----- p-f potential ----- + 241.54007398 2 10.53809580 + 27.39659081 2 5.26904790 + -30.36499643 2 3.88579112 +3 ----- d-f potential ----- + 127.86700761 2 8.10172051 + 16.60831151 2 4.05086026 + -30.36499643 2 3.88579112 +TL-ECP GEN 60 3 +4 ----- f-ul potential ----- + 15.82548800 2 5.62639900 + 21.10402100 2 5.54895200 + 2.91512700 2 2.87494600 + 3.89690300 2 2.82145100 +6 ----- s-f potential ----- + 281.28466300 2 12.16780500 + 62.43425100 2 8.29490900 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- p-f potential ----- + 4.63340800 2 7.15149200 + 9.34175600 2 5.17286500 + 72.29925300 2 9.89107200 + 144.55803700 2 9.00339100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- d-f potential ----- + 35.94303900 2 7.13021800 + 53.90959300 2 6.92690600 + 10.38193900 2 5.41757000 + 15.58382200 2 5.13868100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +PB-ECP GEN 60 3 +2 ----- f-ul potential ----- + 12.20989200 2 3.88751200 + 16.19029100 2 3.81196300 +4 ----- s-f potential ----- + 281.28549900 2 12.29630300 + 62.52021700 2 8.63263400 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- p-f potential ----- + 72.27689700 2 10.24179000 + 144.59108300 2 8.92417600 + 4.75869300 2 6.58134200 + 9.94062100 2 6.25540300 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- d-f potential ----- + 35.84850700 2 7.75433600 + 53.72434200 2 7.72028100 + 10.11525600 2 4.97026400 + 14.83373100 2 4.56378900 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +BI-ECP GEN 60 3 +2 ----- f-ul potential ----- + 13.71338300 2 4.21454600 + 18.19430800 2 4.13340000 +4 ----- s-f potential ----- + 283.26422700 2 13.04309000 + 62.47195900 2 8.22168200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- p-f potential ----- + 72.00149900 2 10.46777700 + 144.00227700 2 9.11890100 + 5.00794500 2 6.75479100 + 9.99155000 2 6.25259200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- d-f potential ----- + 36.39625900 2 8.08147400 + 54.59766400 2 7.89059500 + 9.98429400 2 4.95555600 + 14.98148500 2 4.70455900 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +PO-ECP GEN 60 3 +4 ----- f-ul potential ----- + 17.42829500 2 5.01327000 + 23.38035300 2 4.98464000 + 0.16339200 2 1.32676000 + 0.32456600 2 1.52875800 +6 ----- s-f potential ----- + 283.24470600 2 13.27722700 + 62.39646100 2 8.39951800 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- p-f potential ----- + 71.99171600 2 10.66568200 + 143.97187100 2 9.28375300 + 4.94961500 2 6.87274900 + 9.74049900 2 6.32615000 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- d-f potential ----- + 36.37838300 2 8.21486600 + 54.56271500 2 8.00869600 + 9.88949900 2 5.05522700 + 14.69387700 2 4.78255300 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +AT-ECP GEN 60 3 +4 ----- f-ul potential ----- + 19.87019800 2 5.81216300 + 26.41645200 2 5.75371500 + 0.99497000 2 2.51347200 + 1.49070100 2 2.53626100 +7 ----- s-f potential ----- + 49.95715800 2 30.20083200 + 283.21037100 2 13.61230600 + 62.28105200 2 8.52934000 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- p-f potential ----- + 71.98237100 2 10.85406500 + 143.90353200 2 9.46822900 + 4.87175900 2 7.03111400 + 8.98305900 2 6.14385800 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- d-f potential ----- + 36.36323700 2 8.31351500 + 54.54897000 2 7.99896500 + 9.77628500 2 5.17996600 + 14.26475500 2 4.94222600 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +RN-ECP GEN 60 3 +4 ----- f-ul potential ----- + 21.79729000 2 6.34857100 + 28.94680500 2 6.29594900 + 1.44736500 2 2.88211800 + 2.17796400 2 2.90804800 +7 ----- s-f potential ----- + 49.96555100 2 30.15124200 + 283.07000000 2 14.52124100 + 62.00287000 2 8.05203800 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- p-f potential ----- + 71.96911900 2 11.00994200 + 143.86055900 2 9.61762500 + 4.71476100 2 7.33600800 + 9.01306500 2 6.40625300 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- d-f potential ----- + 36.36836500 2 8.36922000 + 54.55176100 2 8.11697500 + 9.63448700 2 5.35365600 + 14.38790200 2 5.09721200 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +$END diff --git a/data/basis/def2-svpd b/data/basis/def2-svpd index 1dce8bbe..840d429b 100644 --- a/data/basis/def2-svpd +++ b/data/basis/def2-svpd @@ -1,2600 +1,3357 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: def2-SVPD +! Description: def2-SVPD +! Role: orbital +! Version: 1 (Data from Turbomole 7.3) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN S 3 - 1 13.010701000 0.19682158000E-01 - 2 1.9622572000 0.13796524000 - 3 0.44453796000 0.47831935000 +1 13.0107010 0.19682158E-01 +2 1.9622572 0.13796524 +3 0.44453796 0.47831935 S 1 - 1 0.12194962000 1.0000000 +1 0.12194962 1.0000000 P 1 - 1 0.80000000000 1.0000000 +1 0.8000000 1.0000000 P 1 - 1 0.11704099050 1.0000000 +1 0.11704099050 1.0000000 HELIUM S 3 - 1 38.354936737 0.23814288905E-01 - 2 5.7689081479 0.15490906777 - 3 1.2399407035 0.46998096633 +1 38.354936737 0.23814288905E-01 +2 5.7689081479 0.15490906777 +3 1.2399407035 0.46998096633 S 1 - 1 0.29757815953 1.0000000 +1 0.29757815953 1.0000000 P 1 - 1 1.0000000000 1.0000000 +1 1.0000000 1.0000000 P 1 - 1 0.22039119441 1.0000000 +1 0.22039119441 1.0000000 LITHIUM S 5 - 1 266.27785516 0.64920150325E-02 - 2 40.069783447 0.47747863215E-01 - 3 9.0559944389 0.20268796111 - 4 2.4503009051 0.48606574817 - 5 0.72209571855 0.43626977955 +1 266.27785516 0.64920150325E-02 +2 40.069783447 0.47747863215E-01 +3 9.0559944389 0.20268796111 +4 2.4503009051 0.48606574817 +5 0.72209571855 0.43626977955 S 1 - 1 0.52810884721E-01 1.0000000 +1 0.52810884721E-01 1.0000000 S 1 - 1 0.20960948798E-01 1.0000000 +1 0.20960948798E-01 1.0000000 P 2 - 1 1.4500000000 0.25860000000 - 2 0.30000000000 1.0000000000 +1 1.4500000 0.2586000 +2 0.3000000 1.0000000 P 1 - 1 0.82000000000E-01 1.0000000 +1 0.0820000 1.0000000 P 1 - 1 0.26347662457E-01 1.0000000 +1 0.26347662457E-01 1.0000000 BERYLLIUM S 5 - 1 515.18616125 0.55615307983E-02 - 2 77.511037595 0.41190068062E-01 - 3 17.552481693 0.17913378108 - 4 4.8028940596 0.44736716455 - 5 1.4516214316 0.42009581920 +1 515.18616125 0.55615307983E-02 +2 77.511037595 0.41190068062E-01 +3 17.552481693 0.17913378108 +4 4.8028940596 0.44736716455 +5 1.4516214316 0.42009581920 S 1 - 1 0.13281633620 1.0000000 +1 0.13281633620 1.0000000 S 1 - 1 0.45837372213E-01 1.0000000 +1 0.45837372213E-01 1.0000000 P 3 - 1 3.6316917145 -0.29033998305E-01 - 2 0.71695694366 -0.16877854032 - 3 0.19541932860 -0.51403419628 +1 3.6316917145 -0.29033998305E-01 +2 0.71695694366 -0.16877854032 +3 0.19541932860 -0.51403419628 P 1 - 1 0.60515465890E-01 1.0000000 +1 0.60515465890E-01 1.0000000 P 1 - 1 0.30181880660E-01 1.0000000 +1 0.30181880660E-01 1.0000000 BORON S 5 - 1 839.31830086 -0.55929201074E-02 - 2 126.26464843 -0.41565520771E-01 - 3 28.620600763 -0.18299816983 - 4 7.8793722710 -0.46540391866 - 5 2.4088857172 -0.44173884791 +1 839.31830086 -0.55929201074E-02 +2 126.26464843 -0.41565520771E-01 +3 28.620600763 -0.18299816983 +4 7.8793722710 -0.46540391866 +5 2.4088857172 -0.44173884791 S 1 - 1 0.25105109036 1.0000000 +1 0.25105109036 1.0000000 S 1 - 1 0.83648866069E-01 1.0000000 +1 0.83648866069E-01 1.0000000 S 1 - 1 0.42351565332E-01 1.0000000 +1 0.42351565332E-01 1.0000000 P 3 - 1 6.0332223619 -0.35603672456E-01 - 2 1.2499157866 -0.19895775769 - 3 0.33871676350 -0.50850202618 +1 6.0332223619 -0.35603672456E-01 +2 1.2499157866 -0.19895775769 +3 0.33871676350 -0.50850202618 P 1 - 1 0.96415632351E-01 1.0000000 +1 0.96415632351E-01 1.0000000 D 1 - 1 0.50000000000 1.0000000 +1 0.5000000 1.0000000 D 1 - 1 0.74392443101E-01 1.0000000 +1 0.74392443101E-01 1.0000000 CARBON S 5 - 1 1238.4016938 0.54568832082E-02 - 2 186.29004992 0.40638409211E-01 - 3 42.251176346 0.18025593888 - 4 11.676557932 0.46315121755 - 5 3.5930506482 0.44087173314 +1 1238.4016938 0.54568832082E-02 +2 186.29004992 0.40638409211E-01 +3 42.251176346 0.18025593888 +4 11.676557932 0.46315121755 +5 3.5930506482 0.44087173314 S 1 - 1 0.40245147363 1.0000000 +1 0.40245147363 1.0000000 S 1 - 1 0.13090182668 1.0000000 +1 0.13090182668 1.0000000 S 1 - 1 0.67053540256E-01 1.0000000 +1 0.67053540256E-01 1.0000000 P 3 - 1 9.4680970621 0.38387871728E-01 - 2 2.0103545142 0.21117025112 - 3 0.54771004707 0.51328172114 +1 9.4680970621 0.38387871728E-01 +2 2.0103545142 0.21117025112 +3 0.54771004707 0.51328172114 P 1 - 1 0.15268613795 1.0000000 +1 0.15268613795 1.0000000 D 1 - 1 0.80000000000 1.0000000 +1 0.8000000 1.0000000 D 1 - 1 0.11713185140 1.0000000 +1 0.11713185140 1.0000000 NITROGEN S 5 - 1 1712.8415853 -0.53934125305E-02 - 2 257.64812677 -0.40221581118E-01 - 3 58.458245853 -0.17931144990 - 4 16.198367905 -0.46376317823 - 5 5.0052600809 -0.44171422662 +1 1712.8415853 -0.53934125305E-02 +2 257.64812677 -0.40221581118E-01 +3 58.458245853 -0.17931144990 +4 16.198367905 -0.46376317823 +5 5.0052600809 -0.44171422662 S 1 - 1 0.58731856571 1.0000000 +1 0.58731856571 1.0000000 S 1 - 1 0.18764592253 1.0000000 +1 0.18764592253 1.0000000 S 1 - 1 0.96171241529E-01 1.0000000 +1 0.96171241529E-01 1.0000000 P 3 - 1 13.571470233 -0.40072398852E-01 - 2 2.9257372874 -0.21807045028 - 3 0.79927750754 -0.51294466049 +1 13.571470233 -0.40072398852E-01 +2 2.9257372874 -0.21807045028 +3 0.79927750754 -0.51294466049 P 1 - 1 0.21954348034 1.0000000 +1 0.21954348034 1.0000000 D 1 - 1 1.0000000000 1.0000000 +1 1.0000000 1.0000000 D 1 - 1 0.16697708112 1.0000000 +1 0.16697708112 1.0000000 OXYGEN S 5 - 1 2266.1767785 -0.53431809926E-02 - 2 340.87010191 -0.39890039230E-01 - 3 77.363135167 -0.17853911985 - 4 21.479644940 -0.46427684959 - 5 6.6589433124 -0.44309745172 +1 2266.1767785 -0.53431809926E-02 +2 340.87010191 -0.39890039230E-01 +3 77.363135167 -0.17853911985 +4 21.479644940 -0.46427684959 +5 6.6589433124 -0.44309745172 S 1 - 1 0.80975975668 1.0000000 +1 0.80975975668 1.0000000 S 1 - 1 0.25530772234 1.0000000 +1 0.25530772234 1.0000000 S 1 - 1 0.76572453250E-01 1.0000000 +1 0.76572453250E-01 1.0000000 P 3 - 1 17.721504317 0.43394573193E-01 - 2 3.8635505440 0.23094120765 - 3 1.0480920883 0.51375311064 +1 17.721504317 0.43394573193E-01 +2 3.8635505440 0.23094120765 +3 1.0480920883 0.51375311064 P 1 - 1 0.27641544411 1.0000000 +1 0.27641544411 1.0000000 P 1 - 1 0.69002276350E-01 1.0000000 +1 0.69002276350E-01 1.0000000 D 1 - 1 1.2000000000 1.0000000 +1 1.2000000 1.0000000 D 1 - 1 0.17992024323 1.0000000 +1 0.17992024323 1.0000000 FLUORINE S 5 - 1 2894.8325990 -0.53408255515E-02 - 2 435.41939120 -0.39904258866E-01 - 3 98.843328866 -0.17912768038 - 4 27.485198001 -0.46758090825 - 5 8.5405498171 -0.44653131020 +1 2894.8325990 -0.53408255515E-02 +2 435.41939120 -0.39904258866E-01 +3 98.843328866 -0.17912768038 +4 27.485198001 -0.46758090825 +5 8.5405498171 -0.44653131020 S 1 - 1 1.0654578038 1.0000000 +1 1.0654578038 1.0000000 S 1 - 1 0.33247346748 1.0000000 +1 0.33247346748 1.0000000 S 1 - 1 0.98097752264E-01 1.0000000 +1 0.98097752264E-01 1.0000000 P 3 - 1 22.696633924 -0.45212874436E-01 - 2 4.9872339257 -0.23754317067 - 3 1.3491613954 -0.51287353587 +1 22.696633924 -0.45212874436E-01 +2 4.9872339257 -0.23754317067 +3 1.3491613954 -0.51287353587 P 1 - 1 0.34829881977 1.0000000 +1 0.34829881977 1.0000000 P 1 - 1 0.83372148304E-01 1.0000000 +1 0.83372148304E-01 1.0000000 D 1 - 1 1.4000000000 1.0000000 +1 1.4000000 1.0000000 D 1 - 1 0.22301361948 1.0000000 +1 0.22301361948 1.0000000 NEON S 5 - 1 3598.9736625 -0.53259297003E-02 - 2 541.32073112 -0.39817417969E-01 - 3 122.90450062 -0.17914358188 - 4 34.216617022 -0.46893582977 - 5 10.650584124 -0.44782537577 +1 3598.9736625 -0.53259297003E-02 +2 541.32073112 -0.39817417969E-01 +3 122.90450062 -0.17914358188 +4 34.216617022 -0.46893582977 +5 10.650584124 -0.44782537577 S 1 - 1 1.3545953960 1.0000000 +1 1.3545953960 1.0000000 S 1 - 1 0.41919362639 1.0000000 +1 0.41919362639 1.0000000 S 1 - 1 0.12055043545 1.0000000 +1 0.12055043545 1.0000000 P 3 - 1 28.424053785 -0.46031944795E-01 - 2 6.2822510953 -0.23993183041 - 3 1.6978715079 -0.50871724964 +1 28.424053785 -0.46031944795E-01 +2 6.2822510953 -0.23993183041 +3 1.6978715079 -0.50871724964 P 1 - 1 0.43300700172 1.0000000 +1 0.43300700172 1.0000000 P 1 - 1 0.10141942051 1.0000000 +1 0.10141942051 1.0000000 D 1 - 1 1.8880000000 1.0000000 +1 1.8880000 1.0000000 D 1 - 1 0.28026803041 1.0000000 +1 0.28026803041 1.0000000 SODIUM S 5 - 1 4098.2003908 -0.58535911879E-02 - 2 616.49374031 -0.43647161872E-01 - 3 139.96644001 -0.19431465884 - 4 39.073441051 -0.48685065731 - 5 11.929847205 -0.41881705137 +1 4098.2003908 -0.58535911879E-02 +2 616.49374031 -0.43647161872E-01 +3 139.96644001 -0.19431465884 +4 39.073441051 -0.48685065731 +5 11.929847205 -0.41881705137 S 3 - 1 20.659966030 0.85949689854E-01 - 2 1.9838860978 -0.56359144041 - 3 0.64836323942 -0.51954009048 +1 20.659966030 0.85949689854E-01 +2 1.9838860978 -0.56359144041 +3 0.64836323942 -0.51954009048 S 1 - 1 0.52443967404E-01 1.0000000 +1 0.52443967404E-01 1.0000000 S 1 - 1 0.28048160742E-01 1.0000000 +1 0.28048160742E-01 1.0000000 P 5 - 1 75.401862017 0.15435362532E-01 - 2 17.274818978 0.99738293184E-01 - 3 5.1842347425 0.31209593966 - 4 1.6601211973 0.49295674807 - 5 0.51232528958 0.32420398318 +1 75.401862017 0.154353625324E-01 +2 17.274818978 0.997382931840E-01 +3 5.1842347425 0.312095939659 +4 1.6601211973 0.492956748074 +5 0.51232528958 0.324203983180 P 1 - 1 0.52000000000E-01 1.0000000 +1 0.0520000 1.0000000 P 1 - 1 0.19853008514E-01 1.0000000 +1 0.19853008514E-01 1.0000000 D 1 - 1 0.13100000000 1.0000000 +1 0.1310000 1.0000000 MAGNESIUM S 5 - 1 4953.8339196 -0.57778967498E-02 - 2 745.18044154 -0.43124761082E-01 - 3 169.21604972 -0.19268216987 - 4 47.300672019 -0.48641439116 - 5 14.461336973 -0.42550894077 +1 4953.8339196 -0.57778967498E-02 +2 745.18044154 -0.43124761082E-01 +3 169.21604972 -0.19268216987 +4 47.300672019 -0.48641439116 +5 14.461336973 -0.42550894077 S 3 - 1 24.768174789 0.87956969984E-01 - 2 2.4940945349 -0.55165058128 - 3 0.87807584533 -0.53443294833 +1 24.768174789 0.87956969984E-01 +2 2.4940945349 -0.55165058128 +3 0.87807584533 -0.53443294833 S 1 - 1 0.87212782497E-01 1.0000000 +1 0.87212782497E-01 1.0000000 S 1 - 1 0.33599293780E-01 1.0000000 +1 0.33599293780E-01 1.0000000 P 5 - 1 98.053010494 -0.14480564601E-01 - 2 22.586932277 -0.95495750787E-01 - 3 6.8391509842 -0.30787672651 - 4 2.2332843818 -0.49936292886 - 5 0.71606599387 -0.31503476213 +1 98.053010494 -0.14480564601E-01 +2 22.586932277 -0.95495750787E-01 +3 6.8391509842 -0.30787672651 +4 2.2332843818 -0.49936292886 +5 0.71606599387 -0.31503476213 P 1 - 1 0.18914796195 1.0000000 +1 0.18914796195 1.0000000 P 1 - 1 0.53768755187E-01 1.0000000 +1 0.53768755187E-01 1.0000000 P 1 - 1 0.23963578287E-01 1.0000000 +1 0.23963578287E-01 1.0000000 D 1 - 1 0.10100000000 1.0000000 +1 0.1010000 1.0000000 ALUMINUM S 5 - 1 5887.5727030 0.13483347987E-02 - 2 885.61225996 0.10071576809E-01 - 3 201.13604899 0.45132454056E-01 - 4 56.284974674 0.11461268043 - 5 17.229551243 0.10159608943 +1 5887.5727030 0.13483347987E-02 +2 885.61225996 0.10071576809E-01 +3 201.13604899 0.45132454056E-01 +4 56.284974674 0.11461268043 +5 17.229551243 0.10159608943 S 3 - 1 29.340249922 0.69347454208E-01 - 2 3.0439630420 -0.42528117679 - 3 1.1285539518 -0.41449832210 +1 29.340249922 0.69347454208E-01 +2 3.0439630420 -0.42528117679 +3 1.1285539518 -0.41449832210 S 1 - 1 0.14234175160 1.0000000 +1 0.14234175160 1.0000000 S 1 - 1 0.54400192313E-01 1.0000000 +1 0.54400192313E-01 1.0000000 S 1 - 1 0.32535359511E-01 1.0000000 +1 0.32535359511E-01 1.0000000 P 5 - 1 145.11918809 0.63963373134E-02 - 2 33.717894833 0.44189359965E-01 - 3 10.369863083 0.15581575993 - 4 3.5135616036 0.28635286951 - 5 1.1980050273 0.22921423248 +1 145.11918809 0.63963373134E-02 +2 33.717894833 0.44189359965E-01 +3 10.369863083 0.15581575993 +4 3.5135616036 0.28635286951 +5 1.1980050273 0.22921423248 P 1 - 1 0.26583005913 1.0000000 +1 0.26583005913 1.0000000 P 1 - 1 0.71003361994E-01 1.0000000 +1 0.71003361994E-01 1.0000000 D 1 - 1 0.30000000000 1.0000000 +1 0.3000000 1.0000000 D 1 - 1 0.53071685831E-01 1.0000000 +1 0.53071685831E-01 1.0000000 SILICON S 5 - 1 6903.7118686 0.13373962995E-02 - 2 1038.4346419 0.99966546241E-02 - 3 235.87581480 0.44910165101E-01 - 4 66.069385169 0.11463638540 - 5 20.247945761 0.10280063858 +1 6903.7118686 0.13373962995E-02 +2 1038.4346419 0.99966546241E-02 +3 235.87581480 0.44910165101E-01 +4 66.069385169 0.11463638540 +5 20.247945761 0.10280063858 S 3 - 1 34.353481730 0.70837285010E-01 - 2 3.6370788192 -0.43028836252 - 3 1.4002048599 -0.41382774969 +1 34.353481730 0.70837285010E-01 +2 3.6370788192 -0.43028836252 +3 1.4002048599 -0.41382774969 S 1 - 1 0.20484414805 1.0000000 +1 0.20484414805 1.0000000 S 1 - 1 0.77994095468E-01 1.0000000 +1 0.77994095468E-01 1.0000000 S 1 - 1 0.46834778282E-01 1.0000000 +1 0.46834778282E-01 1.0000000 P 5 - 1 179.83907373 0.61916656462E-02 - 2 41.907258846 0.43399431982E-01 - 3 12.955294367 0.15632019351 - 4 4.4383267393 0.29419996982 - 5 1.5462247904 0.23536823814 +1 179.83907373 0.61916656462E-02 +2 41.907258846 0.43399431982E-01 +3 12.955294367 0.15632019351 +4 4.4383267393 0.29419996982 +5 1.5462247904 0.23536823814 P 1 - 1 0.35607612302 1.0000000 +1 0.35607612302 1.0000000 P 1 - 1 0.10008513762 1.0000000 +1 0.10008513762 1.0000000 D 1 - 1 0.35000000000 1.0000000 +1 0.3500000 1.0000000 D 1 - 1 0.74117707708E-01 1.0000000 +1 0.74117707708E-01 1.0000000 PHOSPHORUS S 5 - 1 8002.4795106 0.57503489302E-02 - 2 1203.6813590 0.43007628959E-01 - 3 273.44227031 0.19363986252 - 4 76.655541517 0.49651693399 - 5 23.516927435 0.44983262479 +1 8002.4795106 0.57503489302E-02 +2 1203.6813590 0.43007628959E-01 +3 273.44227031 0.19363986252 +4 76.655541517 0.49651693399 +5 23.516927435 0.44983262479 S 3 - 1 39.791683439 0.95188129789E-01 - 2 4.2770343323 -0.57649840368 - 3 1.6940256888 -0.54239583865 +1 39.791683439 0.95188129789E-01 +2 4.2770343323 -0.57649840368 +3 1.6940256888 -0.54239583865 S 1 - 1 0.27567674644 1.0000000 +1 0.27567674644 1.0000000 S 1 - 1 0.10495590099 1.0000000 +1 0.10495590099 1.0000000 S 1 - 1 0.64309734755E-01 1.0000000 +1 0.64309734755E-01 1.0000000 P 5 - 1 219.50755823 0.92100565257E-02 - 2 51.274155030 0.65409765745E-01 - 3 15.921595892 0.24033730279 - 4 5.5069913481 0.46318321788 - 5 1.9537719426 0.37392563382 +1 219.50755823 0.92100565257E-02 +2 51.274155030 0.65409765745E-01 +3 15.921595892 0.24033730279 +4 5.5069913481 0.46318321788 +5 1.9537719426 0.37392563382 P 1 - 1 0.47803397932 1.0000000 +1 0.47803397932 1.0000000 P 1 - 1 0.13657952621 1.0000000 +1 0.13657952621 1.0000000 D 1 - 1 0.45000000000 1.0000000 +1 0.4500000 1.0000000 D 1 - 1 0.99587311089E-01 1.0000000 +1 0.99587311089E-01 1.0000000 SULFUR S 5 - 1 9184.9303010 -0.22294387756E-02 - 2 1381.5105503 -0.16683029937E-01 - 3 313.87147580 -0.75262436116E-01 - 4 88.053870623 -0.19376827038 - 5 27.039914905 -0.17718020803 +1 9184.9303010 -0.22294387756E-02 +2 1381.5105503 -0.16683029937E-01 +3 313.87147580 -0.75262436116E-01 +4 88.053870623 -0.19376827038 +5 27.039914905 -0.17718020803 S 3 - 1 45.648731303 -0.10736062573 - 2 4.9664522326 0.65066293018 - 3 2.0116242047 0.59712155354 +1 45.648731303 -0.10736062573 +2 4.9664522326 0.65066293018 +3 2.0116242047 0.59712155354 S 1 - 1 0.35661077013 1.0000000 +1 0.35661077013 1.0000000 S 1 - 1 0.13507221477 1.0000000 +1 0.13507221477 1.0000000 S 1 - 1 0.44999823506E-01 1.0000000 +1 0.44999823506E-01 1.0000000 P 5 - 1 261.98233439 -0.92729929822E-02 - 2 61.306894736 -0.66547669241E-01 - 3 19.103729887 -0.24828595903 - 4 6.6567720378 -0.48703847402 - 5 2.3959635161 -0.39337850312 +1 261.98233439 -0.92729929822E-02 +2 61.306894736 -0.66547669241E-01 +3 19.103729887 -0.24828595903 +4 6.6567720378 -0.48703847402 +5 2.3959635161 -0.39337850312 P 1 - 1 0.61776161679 1.0000000 +1 0.61776161679 1.0000000 P 1 - 1 0.16993376871 1.0000000 +1 0.16993376871 1.0000000 P 1 - 1 0.41706793676E-01 1.0000000 +1 0.41706793676E-01 1.0000000 D 1 - 1 0.55000000000 1.0000000 +1 0.5500000 1.0000000 D 1 - 1 0.10172853717 1.0000000 +1 0.10172853717 1.0000000 CHLORINE S 5 - 1 10449.8275660 0.19708362484E-02 - 2 1571.7365221 0.14754727977E-01 - 3 357.12065523 0.66679112875E-01 - 4 100.25185935 0.17228924084 - 5 30.812727554 0.15883786100 +1 10449.8275660 0.19708362484E-02 +2 1571.7365221 0.14754727977E-01 +3 357.12065523 0.66679112875E-01 +4 100.25185935 0.17228924084 +5 30.812727554 0.15883786100 S 3 - 1 51.923789434 -0.10009298909 - 2 5.7045760975 0.60841752753 - 3 2.3508376809 0.54352153355 +1 51.923789434 -0.10009298909 +2 5.7045760975 0.60841752753 +3 2.3508376809 0.54352153355 S 1 - 1 0.44605124672 1.0000000 +1 0.44605124672 1.0000000 S 1 - 1 0.16848856190 1.0000000 +1 0.16848856190 1.0000000 S 1 - 1 0.55344229413E-01 1.0000000 +1 0.55344229413E-01 1.0000000 P 5 - 1 307.66790569 -0.87801484118E-02 - 2 72.102015515 -0.63563355471E-01 - 3 22.532680262 -0.24016428276 - 4 7.8991765444 -0.47798866557 - 5 2.8767268321 -0.38515850005 +1 307.66790569 -0.87801484118E-02 +2 72.102015515 -0.63563355471E-01 +3 22.532680262 -0.24016428276 +4 7.8991765444 -0.47798866557 +5 2.8767268321 -0.38515850005 P 1 - 1 0.77459363955 1.0000000 +1 0.77459363955 1.0000000 P 1 - 1 0.21037699698 1.0000000 +1 0.21037699698 1.0000000 P 1 - 1 0.50046271086E-01 1.0000000 +1 0.50046271086E-01 1.0000000 D 1 - 1 0.65000000000 1.0000000 +1 0.6500000 1.0000000 D 1 - 1 0.12284803390 1.0000000 +1 0.12284803390 1.0000000 ARGON S 5 - 1 11797.1197650 0.20214479973E-02 - 2 1774.3522753 0.15139852688E-01 - 3 403.18875733 0.68525400873E-01 - 4 113.24933999 0.17762929207 - 5 34.835298193 0.16496495001 +1 11797.1197650 0.20214479973E-02 +2 1774.3522753 0.15139852688E-01 +3 403.18875733 0.68525400873E-01 +4 113.24933999 0.17762929207 +5 34.835298193 0.16496495001 S 3 - 1 58.614775042 -0.10343394000 - 2 6.4922045078 0.63133365899 - 3 2.7117014403 0.54887572301 +1 58.614775042 -0.10343394000 +2 6.4922045078 0.63133365899 +3 2.7117014403 0.54887572301 S 1 - 1 0.54412974538 1.0000000 +1 0.54412974538 1.0000000 S 1 - 1 0.20517411136 1.0000000 +1 0.20517411136 1.0000000 S 1 - 1 0.66442487045E-01 1.0000000 +1 0.66442487045E-01 1.0000000 P 5 - 1 356.28707256 -0.87321783271E-02 - 2 83.593132866 -0.63680317444E-01 - 3 26.186704029 -0.24311906886 - 4 9.2257275925 -0.48956069653 - 5 3.3922754954 -0.39229190040 +1 356.28707256 -0.87321783271E-02 +2 83.593132866 -0.63680317444E-01 +3 26.186704029 -0.24311906886 +4 9.2257275925 -0.48956069653 +5 3.3922754954 -0.39229190040 P 1 - 1 0.94740534010 1.0000000 +1 0.94740534010 1.0000000 P 1 - 1 0.25659135062 1.0000000 +1 0.25659135062 1.0000000 P 1 - 1 0.59491455142E-01 1.0000000 +1 0.59491455142E-01 1.0000000 D 1 - 1 0.69600000000 1.0000000 +1 0.6960000 1.0000000 D 1 - 1 0.14309493859 1.0000000 +1 0.14309493859 1.0000000 POTASSIUM S 6 - 1 31478.7467640 0.39838653994E-02 - 2 4726.8876066 0.30501759762E-01 - 3 1075.4345353 0.15073752622 - 4 303.39811023 0.51912939801 - 5 98.327112831 1.0366957005 - 6 33.636222177 0.76398963199 +1 31478.7467640 0.39838653994E-02 +2 4726.8876066 0.30501759762E-01 +3 1075.4345353 0.15073752622 +4 303.39811023 0.51912939801 +5 98.327112831 1.0366957005 +6 33.636222177 0.76398963199 S 3 - 1 65.639209962 -0.28242617106 - 2 7.3162592218 1.6914935860 - 3 2.8902580135 1.2965331953 +1 65.639209962 -0.28242617106 +2 7.3162592218 1.6914935860 +3 2.8902580135 1.2965331953 S 3 - 1 4.5459748965 -0.76343555273E-02 - 2 0.70404124062 0.25635718960E-01 - 3 0.28266888959 0.16606859208E-01 +1 4.5459748965 -0.76343555273E-02 +2 0.70404124062 0.25635718960E-01 +3 0.28266888959 0.16606859208E-01 S 1 - 1 0.29058164020E-01 1.0000000 +1 0.29058164020E-01 1.0000000 S 1 - 1 0.12111638157E-01 1.0000000 +1 0.12111638157E-01 1.0000000 P 5 - 1 361.22492154 0.20906479823E-01 - 2 84.670222166 0.15043641740 - 3 26.469088236 0.55440061077 - 4 9.2658077615 1.0409009991 - 5 3.3423388293 0.67825341194 +1 361.22492154 0.20906479823E-01 +2 84.670222166 0.15043641740 +3 26.469088236 0.55440061077 +4 9.2658077615 1.0409009991 +5 3.3423388293 0.67825341194 P 3 - 1 1.5100876104 0.75248191146 - 2 0.56568375163 1.3708585031 - 3 0.20817008495 0.66047633079 +1 1.5100876104 0.75248191146 +2 0.56568375163 1.3708585031 +3 0.20817008495 0.66047633079 P 1 - 1 0.41737000000E-01 1.0000000 +1 0.0417370 1.0000000 P 1 - 1 0.16603217986E-01 1.0000000 +1 0.16603217986E-01 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0.19825111408E-01 1.0000000 +1 0.19825111408E-01 1.0000000 P 5 - 1 413.11313893 0.20327135354E-01 - 2 96.935786224 0.14730276362 - 3 30.372154659 0.54887167322 - 4 10.684776830 1.0440659818 - 5 3.8821258350 0.68653490684 +1 413.11313893 0.20327135354E-01 +2 96.935786224 0.14730276362 +3 30.372154659 0.54887167322 +4 10.684776830 1.0440659818 +5 3.8821258350 0.68653490684 P 3 - 1 1.7993016295 0.75410246871 - 2 0.69189056530 1.3409296599 - 3 0.26364024096 0.56391989435 +1 1.7993016295 0.75410246871 +2 0.69189056530 1.3409296599 +3 0.26364024096 0.56391989435 P 1 - 1 0.74979000000E-01 1.0000000 +1 0.0749790 1.0000000 P 1 - 1 0.23809355789E-01 1.0000000 +1 0.23809355789E-01 1.0000000 D 3 - 1 5.4979093879 0.73770011433E-01 - 2 1.3177128032 0.26052853169 - 3 0.32188682649 0.45233836380 +1 5.4979093879 0.73770011433E-01 +2 1.3177128032 0.26052853169 +3 0.32188682649 0.45233836380 D 1 - 1 0.70528614919E-01 1.0000000 +1 0.70528614919E-01 1.0000000 SCANDIUM S 6 - 1 38956.0818040 0.39293205858E-02 - 2 5849.5733637 0.30093221229E-01 - 3 1330.8813154 0.14890370950 - 4 375.55534165 0.51464282906 - 5 121.87261370 1.0337708070 - 6 41.760243729 0.77436851627 +1 38956.0818040 0.39293205858E-02 +2 5849.5733637 0.30093221229E-01 +3 1330.8813154 0.14890370950 +4 375.55534165 0.51464282906 +5 121.87261370 1.0337708070 +6 41.760243729 0.77436851627 S 3 - 1 81.060633953 -0.28318552316 - 2 9.2059823972 1.6770806984 - 3 3.7063215732 1.2594733678 +1 81.060633953 -0.28318552316 +2 9.2059823972 1.6770806984 +3 3.7063215732 1.2594733678 S 3 - 1 5.9888909988 -0.77821367493E-02 - 2 0.97363432378 0.25499692745E-01 - 3 0.42041019223 0.16191560820E-01 +1 5.9888909988 -0.77821367493E-02 +2 0.97363432378 0.25499692745E-01 +3 0.42041019223 0.16191560820E-01 S 1 - 1 0.59440551913E-01 1.0000000 +1 0.59440551913E-01 1.0000000 S 1 - 1 0.22897806303E-01 1.0000000 +1 0.22897806303E-01 1.0000000 P 5 - 1 466.31481262 0.19984300385E-01 - 2 109.51217097 0.14561043072 - 3 34.375921827 0.54687466223 - 4 12.142096955 1.0479006012 - 5 4.4336767669 0.68894890327 +1 466.31481262 0.19984300385E-01 +2 109.51217097 0.14561043072 +3 34.375921827 0.54687466223 +4 12.142096955 1.0479006012 +5 4.4336767669 0.68894890327 P 3 - 1 2.0971291866 0.75619214724 - 2 0.80977606956 1.3178212235 - 3 0.30834046588 0.54312268173 +1 2.0971291866 0.75619214724 +2 0.80977606956 1.3178212235 +3 0.30834046588 0.54312268173 P 1 - 1 0.89748000000E-01 1.0000000 +1 0.0897480 1.0000000 P 1 - 1 0.28148150384E-01 1.0000000 +1 0.28148150384E-01 1.0000000 D 4 - 1 19.240334928 0.27039082144E-01 - 2 5.1178995899 0.13803684743 - 3 1.6554278827 0.34869086403 - 4 0.54016355610 0.48594185717 +1 19.240334928 0.27039082144E-01 +2 5.1178995899 0.13803684743 +3 1.6554278827 0.34869086403 +4 0.54016355610 0.48594185717 D 1 - 1 0.16211214518 1.0000000 +1 0.16211214518 .34374449689 F 1 - 1 0.34500000000 1.0000000 +1 0.3450000 1.0000000 TITANIUM S 6 - 1 42961.5121850 0.39127635355E-02 - 2 6450.9759169 0.29969820489E-01 - 3 1467.7210915 0.14836352707 - 4 414.20997355 0.51347285324 - 5 134.48715840 1.0335365483 - 6 46.122209796 0.77854233930 +1 42961.5121850 0.39127635355E-02 +2 6450.9759169 0.29969820489E-01 +3 1467.7210915 0.14836352707 +4 414.20997355 0.51347285324 +5 134.48715840 1.0335365483 +6 46.122209796 0.77854233930 S 3 - 1 89.447762543 -0.28385401259 - 2 10.223346060 1.6772785333 - 3 4.1353774271 1.2411928456 +1 89.447762543 -0.28385401259 +2 10.223346060 1.6772785333 +3 4.1353774271 1.2411928456 S 3 - 1 6.7896181452 -0.78399994518E-02 - 2 1.1106730691 0.25495493019E-01 - 3 0.47565975578 0.16061172892E-01 +1 6.7896181452 -0.78399994518E-02 +2 1.1106730691 0.25495493019E-01 +3 0.47565975578 0.16061172892E-01 S 1 - 1 0.65986956934E-01 1.0000000 +1 0.65986956934E-01 1.0000000 S 1 - 1 0.25210342250E-01 1.0000000 +1 0.25210342250E-01 1.0000000 P 5 - 1 522.03684782 0.19754179642E-01 - 2 122.68649489 0.14460677619 - 3 38.572903611 0.54669004165 - 4 13.672169319 1.0531647540 - 5 5.0118529359 0.69111213363 +1 522.03684782 0.19754179642E-01 +2 122.68649489 0.14460677619 +3 38.572903611 0.54669004165 +4 13.672169319 1.0531647540 +5 5.0118529359 0.69111213363 P 3 - 1 2.4131928282 0.75803437136 - 2 0.93252270050 1.3036241399 - 3 0.35429058390 0.53638653300 +1 2.4131928282 0.75803437136 +2 0.93252270050 1.3036241399 +3 0.35429058390 0.53638653300 P 1 - 1 0.10156100000 1.0000000 +1 0.1015610 1.0000000 P 1 - 1 0.35788253200E-01 1.0000000 +1 0.35788253200E-01 1.0000000 D 4 - 1 23.465125957 0.26536380115E-01 - 2 6.3332593832 0.13796453963 - 3 2.0766489946 0.35312644228 - 4 0.69027361954 0.48647124166 +1 23.465125957 0.26536380115E-01 +2 6.3332593832 0.13796453963 +3 2.0766489946 0.35312644228 +4 0.69027361954 0.48647124166 D 1 - 1 0.21088738554 1.0000000 +1 0.21088738554 .33026314258 F 1 - 1 0.56200000000 1.0000000 +1 0.5620000 1.0000000 VANADIUM S 6 - 1 47160.3760600 0.14498688908E-02 - 2 7081.4110871 0.11106435251E-01 - 3 1611.1621223 0.55005423585E-01 - 4 454.72940551 0.19060252591 - 5 147.71321208 0.38435022957 - 6 50.699538950 0.29095546792 +1 47160.3760600 0.14498688908E-02 +2 7081.4110871 0.11106435251E-01 +3 1611.1621223 0.55005423585E-01 +4 454.72940551 0.19060252591 +5 147.71321208 0.38435022957 +6 50.699538950 0.29095546792 S 3 - 1 98.262492669 -0.10942337856 - 2 11.294293099 0.64539490399 - 3 4.5853360105 0.47117880777 +1 98.262492669 -0.10942337856 +2 11.294293099 0.64539490399 +3 4.5853360105 0.47117880777 S 3 - 1 7.6359689588 -0.22454949054 - 2 1.2539836689 0.72594852764 - 3 0.53271935387 0.45560582748 +1 7.6359689588 -0.22454949054 +2 1.2539836689 0.72594852764 +3 0.53271935387 0.45560582748 S 1 - 1 0.72246239566E-01 1.0000000 +1 0.72246239566E-01 1.0000000 S 1 - 1 0.27358087448E-01 1.0000000 +1 0.27358087448E-01 1.0000000 P 5 - 1 580.55044988 0.97315110917E-02 - 2 136.52341127 0.71531241137E-01 - 3 42.983958820 0.27197688414 - 4 15.282798763 0.52618988893 - 5 5.6202495154 0.34452533498 +1 580.55044988 0.97315110917E-02 +2 136.52341127 0.71531241137E-01 +3 42.983958820 0.27197688414 +4 15.282798763 0.52618988893 +5 5.6202495154 0.34452533498 P 3 - 1 2.7485386415 0.34040396496 - 2 1.0618550073 0.57983996120 - 3 0.40235518645 0.23911643083 +1 2.7485386415 0.34040396496 +2 1.0618550073 0.57983996120 +3 0.40235518645 0.23911643083 P 1 - 1 0.11124800000 1.0000000 +1 0.1112480 1.0000000 P 1 - 1 0.35000888460E-01 1.0000000 +1 0.35000888460E-01 1.0000000 D 4 - 1 27.358434017 0.26641927050E-01 - 2 7.4540604253 0.13995311726 - 3 2.4633917847 0.35751066639 - 4 0.82480925277 0.48488354148 +1 27.358434017 0.26641927050E-01 +2 7.4540604253 0.13995311726 +3 2.4633917847 0.35751066639 +4 0.82480925277 0.48488354148 D 1 - 1 0.25257904742 1.0000000 +1 0.25257904742 .32332844995 F 1 - 1 0.83100000000 1.0000000 +1 0.8310000 1.0000000 CHROMIUM S 6 - 1 51528.0863490 0.14405823106E-02 - 2 7737.2103487 0.11036202287E-01 - 3 1760.3748470 0.54676651806E-01 - 4 496.87706544 0.18965038103 - 5 161.46520598 0.38295412850 - 6 55.466352268 0.29090050668 +1 51528.0863490 0.14405823106E-02 +2 7737.2103487 0.11036202287E-01 +3 1760.3748470 0.54676651806E-01 +4 496.87706544 0.18965038103 +5 161.46520598 0.38295412850 +6 55.466352268 0.29090050668 S 3 - 1 107.54732999 -0.10932281100 - 2 12.408671897 0.64472599471 - 3 5.0423628826 0.46262712560 +1 107.54732999 -0.10932281100 +2 12.408671897 0.64472599471 +3 5.0423628826 0.46262712560 S 3 - 1 8.5461640165 -0.22711013286 - 2 1.3900441221 0.73301527591 - 3 0.56066602876 0.44225565433 +1 8.5461640165 -0.22711013286 +2 1.3900441221 0.73301527591 +3 0.56066602876 0.44225565433 S 1 - 1 0.71483705972E-01 1.0000000 +1 0.71483705972E-01 1.0000000 S 1 - 1 0.28250687604E-01 1.0000000 +1 0.28250687604E-01 1.0000000 P 5 - 1 640.48536096 0.96126715203E-02 - 2 150.69711194 0.70889834655E-01 - 3 47.503755296 0.27065258990 - 4 16.934120165 0.52437343414 - 5 6.2409680590 0.34107994714 +1 640.48536096 0.96126715203E-02 +2 150.69711194 0.70889834655E-01 +3 47.503755296 0.27065258990 +4 16.934120165 0.52437343414 +5 6.2409680590 0.34107994714 P 3 - 1 3.0885463206 0.33973986903 - 2 1.1791047769 0.57272062927 - 3 0.43369774432 0.24582728206 +1 3.0885463206 0.33973986903 +2 1.1791047769 0.57272062927 +3 0.43369774432 0.24582728206 P 1 - 1 0.12067500000 1.0000000 +1 0.1206750 1.0000000 P 1 - 1 0.33978554488E-01 1.0000000 +1 0.33978554488E-01 1.0000000 D 4 - 1 27.559479426 0.30612488044E-01 - 2 7.4687020327 0.15593270944 - 3 2.4345903574 0.36984421276 - 4 0.78244754808 0.47071118077 +1 27.559479426 0.30612488044E-01 +2 7.4687020327 0.15593270944 +3 2.4345903574 0.36984421276 +4 0.78244754808 0.47071118077 D 1 - 1 0.21995774311 1.0000000 +1 0.21995774311 .33941649889 F 1 - 1 1.1470000000 1.0000000 +1 1.1470000 1.0000000 MANGANESE S 6 - 1 56137.0090370 0.14321304702E-02 - 2 8429.2063943 0.10972509162E-01 - 3 1917.8277233 0.54382468712E-01 - 4 541.36230198 0.18884335129 - 5 176.00069142 0.38198025054 - 6 60.500477010 0.29156772596 +1 56137.0090370 0.14321304702E-02 +2 8429.2063943 0.10972509162E-01 +3 1917.8277233 0.54382468712E-01 +4 541.36230198 0.18884335129 +5 176.00069142 0.38198025054 +6 60.500477010 0.29156772596 S 3 - 1 117.17282882 -0.10933661328 - 2 13.596973368 0.64305039431 - 3 5.5483996341 0.45848970584 +1 117.17282882 -0.10933661328 +2 13.596973368 0.64305039431 +3 5.5483996341 0.45848970584 S 3 - 1 9.4662853530 -0.22538977259 - 2 1.5595006070 0.72307758657 - 3 0.65230205868 0.45300721536 +1 9.4662853530 -0.22538977259 +2 1.5595006070 0.72307758657 +3 0.65230205868 0.45300721536 S 1 - 1 0.84003734475E-01 1.0000000 +1 0.84003734475E-01 1.0000000 S 1 - 1 0.31256098581E-01 1.0000000 +1 0.31256098581E-01 1.0000000 P 5 - 1 706.00497535 0.95055518167E-02 - 2 166.19728820 0.70356271142E-01 - 3 52.452061906 0.27005556982 - 4 18.746932862 0.52574344602 - 5 6.9282991622 0.34254033223 +1 706.00497535 0.95055518167E-02 +2 166.19728820 0.70356271142E-01 +3 52.452061906 0.27005556982 +4 18.746932862 0.52574344602 +5 6.9282991622 0.34254033223 P 3 - 1 3.4772204938 0.33994073736 - 2 1.3406906449 0.57203836254 - 3 0.50498803038 0.23847605831 +1 3.4772204938 0.33994073736 +2 1.3406906449 0.57203836254 +3 0.50498803038 0.23847605831 P 1 - 1 0.12765000000 1.0000000 +1 0.1276500 1.0000000 P 1 - 1 0.36336999053E-01 1.0000000 +1 0.36336999053E-01 1.0000000 D 4 - 1 35.423264935 0.26985304111E-01 - 2 9.7814221451 0.14383458648 - 3 3.2673488767 0.36418958377 - 4 1.1026472189 0.48152670661 +1 35.423264935 0.26985304111E-01 +2 9.7814221451 0.14383458648 +3 3.2673488767 0.36418958377 +4 1.1026472189 0.48152670661 D 1 - 1 0.33743205934 1.0000000 +1 0.33743205934 .31458754360 F 1 - 1 1.3260000000 1.0000000 +1 1.3260000 1.0000000 IRON S 6 - 1 60923.6406430 0.14302254466E-02 - 2 9147.8893982 0.10958790038E-01 - 3 2081.3505927 0.54332554248E-01 - 4 587.55977067 0.18884995009 - 5 191.09043990 0.38253069946 - 6 65.732730112 0.29308335984 +1 60923.6406430 0.14302254466E-02 +2 9147.8893982 0.10958790038E-01 +3 2081.3505927 0.54332554248E-01 +4 587.55977067 0.18884995009 +5 191.09043990 0.38253069946 +6 65.732730112 0.29308335984 S 3 - 1 127.25891928 -0.10964564925 - 2 14.830913010 0.64387631332 - 3 6.0653307408 0.45472347323 +1 127.25891928 -0.10964564925 +2 14.830913010 0.64387631332 +3 6.0653307408 0.45472347323 S 3 - 1 10.449943710 -0.22539639952 - 2 1.7245228003 0.72164398156 - 3 0.71772177325 0.44985492922 +1 10.449943710 -0.22539639952 +2 1.7245228003 0.72164398156 +3 0.71772177325 0.44985492922 S 1 - 1 0.91449828308E-01 1.0000000 +1 0.91449828308E-01 1.0000000 S 1 - 1 0.33706691021E-01 1.0000000 +1 0.33706691021E-01 1.0000000 P 5 - 1 773.43750995 0.94325735144E-02 - 2 182.15149714 0.70029620575E-01 - 3 57.547272758 0.26993651996 - 4 20.614988935 0.52700011047 - 5 7.6348557890 0.34284148028 +1 773.43750995 0.94325735144E-02 +2 182.15149714 0.70029620575E-01 +3 57.547272758 0.26993651996 +4 20.614988935 0.52700011047 +5 7.6348557890 0.34284148028 P 3 - 1 3.8719327990 0.33974402988 - 2 1.4924724132 0.56842594005 - 3 0.56061284958 0.23649365839 +1 3.8719327990 0.33974402988 +2 1.4924724132 0.56842594005 +3 0.56061284958 0.23649365839 P 1 - 1 0.13491500000 1.0000000 +1 0.1349150 1.0000000 P 1 - 1 0.36933633962E-01 1.0000000 +1 0.36933633962E-01 1.0000000 D 4 - 1 38.968133419 0.27879664382E-01 - 2 10.800067078 0.14858319982 - 3 3.6136457999 0.36905479496 - 4 1.2129967888 0.47745100883 +1 38.968133419 0.27879664382E-01 +2 10.800067078 0.14858319982 +3 3.6136457999 0.36905479496 +4 1.2129967888 0.47745100883 D 1 - 1 0.36524393170 1.0000000 +1 0.36524393170 .31418142304 F 1 - 1 1.5980000000 1.0000000 +1 1.5980000 1.0000000 COBALT S 6 - 1 65902.2082570 0.14284614936E-02 - 2 9895.3896027 0.10946072783E-01 - 3 2251.4305789 0.54285953890E-01 - 4 635.61097084 0.18885179079 - 5 206.78820681 0.38301634994 - 6 71.179242971 0.29443551266 +1 65902.2082570 0.14284614936E-02 +2 9895.3896027 0.10946072783E-01 +3 2251.4305789 0.54285953890E-01 +4 635.61097084 0.18885179079 +5 206.78820681 0.38301634994 +6 71.179242971 0.29443551266 S 3 - 1 137.77268040 -0.10990221736 - 2 16.118079243 0.64455537395 - 3 6.6030327710 0.45116787924 +1 137.77268040 -0.10990221736 +2 16.118079243 0.64455537395 +3 6.6030327710 0.45116787924 S 3 - 1 11.479915788 -0.22593846910 - 2 1.8956426324 0.72231409008 - 3 0.78466232067 0.44903812296 +1 11.479915788 -0.22593846910 +2 1.8956426324 0.72231409008 +3 0.78466232067 0.44903812296 S 1 - 1 0.98425774432E-01 1.0000000 +1 0.98425774432E-01 1.0000000 S 1 - 1 0.35945741932E-01 1.0000000 +1 0.35945741932E-01 1.0000000 P 5 - 1 843.64358575 0.93866097254E-02 - 2 198.76386994 0.69880208716E-01 - 3 62.854963098 0.27037070345 - 4 22.562842280 0.52904786880 - 5 8.3713209127 0.34357029579 +1 843.64358575 0.93866097254E-02 +2 198.76386994 0.69880208716E-01 +3 62.854963098 0.27037070345 +4 22.562842280 0.52904786880 +5 8.3713209127 0.34357029579 P 3 - 1 4.2858719800 0.34027999036 - 2 1.6508041817 0.56693392384 - 3 0.61834231096 0.23617979783 +1 4.2858719800 0.34027999036 +2 1.6508041817 0.56693392384 +3 0.61834231096 0.23617979783 P 1 - 1 0.14130800000 1.0000000 +1 0.1413080 1.0000000 P 1 - 1 0.37744197011E-01 1.0000000 +1 0.37744197011E-01 1.0000000 D 4 - 1 42.927867612 0.28487788365E-01 - 2 11.942533053 0.15206951283 - 3 4.0046495664 0.37310913999 - 4 1.3413193804 0.47549837676 +1 42.927867612 0.28487788365E-01 +2 11.942533053 0.15206951283 +3 4.0046495664 0.37310913999 +4 1.3413193804 0.47549837676 D 1 - 1 0.40015009743 1.0000000 +1 0.40015009743 .31346831424 F 1 - 1 1.9030000000 1.0000000 +1 1.9030000 1.0000000 NICKEL S 6 - 1 71074.8032110 0.14260386729E-02 - 2 10672.0209410 0.10928236994E-01 - 3 2428.1389007 0.54212626938E-01 - 4 685.53595148 0.18874768902 - 5 223.10072863 0.38324616985 - 6 76.842014042 0.29550637144 +1 71074.8032110 0.14260386729E-02 +2 10672.0209410 0.10928236994E-01 +3 2428.1389007 0.54212626938E-01 +4 685.53595148 0.18874768902 +5 223.10072863 0.38324616985 +6 76.842014042 0.29550637144 S 3 - 1 148.71122016 -0.11014443059 - 2 17.459154987 0.64521426988 - 3 7.1625280665 0.44797838103 +1 148.71122016 -0.11014443059 +2 17.459154987 0.64521426988 +3 7.1625280665 0.44797838103 S 3 - 1 12.556137125 -0.22645403224 - 2 2.0735740488 0.72320959286 - 3 0.85382640602 0.44868026476 +1 12.556137125 -0.22645403224 +2 2.0735740488 0.72320959286 +3 0.85382640602 0.44868026476 S 1 - 1 0.10536766271 1.0000000 +1 0.10536766271 1.0000000 S 1 - 1 0.38134087688E-01 1.0000000 +1 0.38134087688E-01 1.0000000 P 5 - 1 916.73608662 0.93439635610E-02 - 2 216.06139913 0.69737374902E-01 - 3 68.383914817 0.27073495012 - 4 24.593843952 0.53078301549 - 5 9.1392960204 0.34410229438 +1 916.73608662 0.93439635610E-02 +2 216.06139913 0.69737374902E-01 +3 68.383914817 0.27073495012 +4 24.593843952 0.53078301549 +5 9.1392960204 0.34410229438 P 3 - 1 4.7193371746 0.34076082016 - 2 1.8161849234 0.56580169611 - 3 0.67840750720 0.23616717361 +1 4.7193371746 0.34076082016 +2 1.8161849234 0.56580169611 +3 0.67840750720 0.23616717361 P 1 - 1 0.14658800000 1.0000000 +1 0.1465880 1.0000000 P 1 - 1 0.38905548722E-01 1.0000000 +1 0.38905548722E-01 1.0000000 D 4 - 1 47.093832108 0.28982316948E-01 - 2 13.146463975 0.15494995950 - 3 4.4170548925 0.37633115111 - 4 1.4771565078 0.47365096014 +1 47.093832108 0.28982316948E-01 +2 13.146463975 0.15494995950 +3 4.4170548925 0.37633115111 +4 1.4771565078 0.47365096014 D 1 - 1 0.43735921792 1.0000000 +1 0.43735921792 .31247837833 F 1 - 1 2.1740000000 1.0000000 +1 2.1740000 1.0000000 COPPER S 6 - 1 76381.3480560 0.14336079896E-02 - 2 11468.7774990 0.10986749865E-01 - 3 2609.4246495 0.54513652465E-01 - 4 736.75033098 0.18990128258 - 5 239.82419958 0.38581959211 - 6 82.656829252 0.29790607498 +1 76381.3480560 0.14336079896E-02 +2 11468.7774990 0.10986749865E-01 +3 2609.4246495 0.54513652465E-01 +4 736.75033098 0.18990128258 +5 239.82419958 0.38581959211 +6 82.656829252 0.29790607498 S 3 - 1 160.13544196 -0.11146778567 - 2 18.834177695 0.65349301031 - 3 7.7176595741 0.44770534421 +1 160.13544196 -0.11146778567 +2 18.834177695 0.65349301031 +3 7.7176595741 0.44770534421 S 3 - 1 13.710846717 -0.22870911122 - 2 2.2349895670 0.73464423031 - 3 0.87818360069 0.43273070874 +1 13.710846717 -0.22870911122 +2 2.2349895670 0.73464423031 +3 0.87818360069 0.43273070874 S 1 - 1 0.87187458064E-01 1.0000000 +1 0.87187458064E-01 1.0000000 S 1 - 1 0.32969114665E-01 1.0000000 +1 0.32969114665E-01 1.0000000 P 5 - 1 991.24075782 0.93878498798E-02 - 2 233.69376116 0.70208282458E-01 - 3 74.020930927 0.27323522220 - 4 26.664967447 0.53580792728 - 5 9.9192087478 0.34575794906 +1 991.24075782 0.93878498798E-02 +2 233.69376116 0.70208282458E-01 +3 74.020930927 0.27323522220 +4 26.664967447 0.53580792728 +5 9.9192087478 0.34575794906 P 3 - 1 5.1519553926 0.34229108083 - 2 1.9638205828 0.56456592484 - 3 0.71560097037 0.24078584318 +1 5.1519553926 0.34229108083 +2 1.9638205828 0.56456592484 +3 0.71560097037 0.24078584318 P 1 - 1 0.15506500000 1.0000000 +1 0.1550650 1.0000000 P 1 - 1 0.38734214974E-01 1.0000000 +1 0.38734214974E-01 1.0000000 D 4 - 1 47.335049590 0.32375547758E-01 - 2 13.161666077 0.16810218684 - 3 4.3693777244 0.38477707982 - 4 1.4132925109 0.46147880178 +1 47.335049590 0.32375547758E-01 +2 13.161666077 0.16810218684 +3 4.3693777244 0.38477707982 +4 1.4132925109 0.46147880178 D 1 - 1 0.38878001452 1.0000000 +1 0.38878001452 .32388873258 F 1 - 1 2.2330000000 1.0000000 +1 2.2330000 1.0000000 ZINC S 6 - 1 82000.7116290 0.14210764000E-02 - 2 12312.4717770 0.10891499487E-01 - 3 2801.3944193 0.54057188059E-01 - 4 790.99424302 0.18847463904 - 5 257.56551079 0.38346549346 - 6 88.814933400 0.29723794197 +1 82000.7116290 0.14210764000E-02 +2 12312.4717770 0.10891499487E-01 +3 2801.3944193 0.54057188059E-01 +4 790.99424302 0.18847463904 +5 257.56551079 0.38346549346 +6 88.814933400 0.29723794197 S 3 - 1 171.86353716 -0.11051849523 - 2 20.302534785 0.64607716984 - 3 8.3464123068 0.44220117322 +1 171.86353716 -0.11051849523 +2 20.302534785 0.64607716984 +3 8.3464123068 0.44220117322 S 3 - 1 14.847536940 -0.22705309278 - 2 2.4495029507 0.72433217935 - 3 0.99845821824 0.44836495592 +1 14.847536940 -0.22705309278 +2 2.4495029507 0.72433217935 +3 0.99845821824 0.44836495592 S 1 - 1 0.11891307937 1.0000000 +1 0.11891307937 1.0000000 S 1 - 1 0.42297428760E-01 1.0000000 +1 0.42297428760E-01 1.0000000 P 5 - 1 1071.5185372 0.92767797235E-02 - 2 252.69712152 0.69541149434E-01 - 3 80.100829126 0.27156772564 - 4 28.903393172 0.53401355573 - 5 10.768899879 0.34501323446 +1 1071.5185372 0.92767797235E-02 +2 252.69712152 0.69541149434E-01 +3 80.100829126 0.27156772564 +4 28.903393172 0.53401355573 +5 10.768899879 0.34501323446 P 3 - 1 5.6446212530 0.34129600164 - 2 2.1678291347 0.56390521973 - 3 0.80540898341 0.23676109735 +1 5.6446212530 0.34129600164 +2 2.1678291347 0.56390521973 +3 0.80540898341 0.23676109735 P 1 - 1 0.16245500000 1.0000000 +1 0.1624550 1.0000000 P 1 - 1 0.42022716037E-01 1.0000000 +1 0.42022716037E-01 1.0000000 D 4 - 1 56.088939191 0.29588869140E-01 - 2 15.751908917 0.15872571404 - 3 5.3115812367 0.37976229159 - 4 1.7737904917 0.46898959172 +1 56.088939191 0.29588869140E-01 +2 15.751908917 0.158725714045 +3 5.3115812367 0.379762291591 +4 1.7737904917 0.468989591719 D 1 - 1 0.51975583665 1.0000000 +1 0.51975583665 .309071490776 F 1 - 1 2.6140000000 1.0000000 +1 2.6140000 1.0000000 GALLIUM S 6 - 1 87842.1262960 0.14271588798E-02 - 2 13189.4964020 0.10938894097E-01 - 3 3000.9482141 0.54308200127E-01 - 4 847.38425966 0.18951055983 - 5 276.00980642 0.38615185918 - 6 95.216672071 0.30051082719 +1 87842.1262960 0.14271588798E-02 +2 13189.4964020 0.10938894097E-01 +3 3000.9482141 0.54308200127E-01 +4 847.38425966 0.18951055983 +5 276.00980642 0.38615185918 +6 95.216672071 0.30051082719 S 3 - 1 184.00703968 -0.11124461963 - 2 21.827051433 0.64831322918 - 3 9.0026963761 0.44358383594 +1 184.00703968 -0.11124461963 +2 21.827051433 0.64831322918 +3 9.0026963761 0.44358383594 S 3 - 1 16.033176938 -0.23014299555 - 2 2.6707724878 0.72946861516 - 3 1.1252834170 0.46214976951 +1 16.033176938 -0.23014299555 +2 2.6707724878 0.72946861516 +3 1.1252834170 0.46214976951 S 1 - 1 0.15967608829 1.0000000 +1 0.15967608829 1.0000000 S 1 - 1 0.57643044753E-01 1.0000000 +1 0.57643044753E-01 1.0000000 S 1 - 1 0.31819812628E-01 1.0000000 +1 0.31819812628E-01 1.0000000 P 5 - 1 1167.2665844 0.90974021307E-02 - 2 275.38062789 0.68456273343E-01 - 3 87.375073070 0.26922293888 - 4 31.597254670 0.53507897882 - 5 11.824122798 0.35279062760 +1 1167.2665844 0.90974021307E-02 +2 275.38062789 0.68456273343E-01 +3 87.375073070 0.26922293888 +4 31.597254670 0.53507897882 +5 11.824122798 0.35279062760 P 3 - 1 6.2881845133 0.33938244530 - 2 2.5199853240 0.56871947608 - 3 1.0169726306 0.27717694939 +1 6.2881845133 0.33938244530 +2 2.5199853240 0.56871947608 +3 1.0169726306 0.27717694939 P 1 - 1 0.24748373604 1.0000000 +1 0.24748373604 1.0000000 P 1 - 1 0.66685294163E-01 1.0000000 +1 0.66685294163E-01 1.0000000 D 4 - 1 65.354237674 0.27370146382E-01 - 2 18.504656747 0.15099463976 - 3 6.3179620632 0.37485328545 - 4 2.1641389426 0.47510606851 +1 65.354237674 0.27370146382E-01 +2 18.504656747 0.15099463976 +3 6.3179620632 0.37485328545 +4 2.1641389426 0.47510606851 D 1 - 1 0.66693092754 1.0000000 +1 0.66693092754 .29843287401 D 1 - 1 0.20700000000 1.0000000 +1 0.2070000 1.0000000 D 1 - 1 0.49799390975E-01 1.0000000 +1 0.49799390975E-01 1.0000000 GERMANIUM S 6 - 1 93889.8366420 0.14233976060E-02 - 2 14097.4975280 0.10910795654E-01 - 3 3207.5477309 0.54183705943E-01 - 4 905.76727269 0.18922820349 - 5 295.11014693 0.38612847001 - 6 101.84713141 0.30164050736 +1 93889.8366420 0.14233976060E-02 +2 14097.4975280 0.10910795654E-01 +3 3207.5477309 0.54183705943E-01 +4 905.76727269 0.18922820349 +5 295.11014693 0.38612847001 +6 101.84713141 0.30164050736 S 3 - 1 196.56719662 -0.11118770940 - 2 23.405292522 0.64616007369 - 3 9.6839116702 0.44188904568 +1 196.56719662 -0.11118770940 +2 23.405292522 0.64616007369 +3 9.6839116702 0.44188904568 S 3 - 1 17.269736544 -0.23027421375 - 2 2.8964622160 0.73017169398 - 3 1.2553621412 0.46197222255 +1 17.269736544 -0.23027421375 +2 2.8964622160 0.73017169398 +3 1.2553621412 0.46197222255 S 1 - 1 0.20213081492 1.0000000 +1 0.20213081492 1.0000000 S 1 - 1 0.73867910982E-01 1.0000000 +1 0.73867910982E-01 1.0000000 S 1 - 1 0.43410224935E-01 1.0000000 +1 0.43410224935E-01 1.0000000 P 5 - 1 1259.2085995 0.90115464252E-02 - 2 297.15626382 0.67986841689E-01 - 3 94.353387522 0.26853856488 - 4 34.176329677 0.53659649219 - 5 12.816139615 0.35633514961 +1 1259.2085995 0.90115464252E-02 +2 297.15626382 0.67986841689E-01 +3 94.353387522 0.26853856488 +4 34.176329677 0.53659649219 +5 12.816139615 0.35633514961 P 3 - 1 6.8471029784 0.33900693119 - 2 2.7717363939 0.56809365264 - 3 1.1458418175 0.27246539884 +1 6.8471029784 0.33900693119 +2 2.7717363939 0.56809365264 +3 1.1458418175 0.27246539884 P 1 - 1 0.30679631536 1.0000000 +1 0.30679631536 1.0000000 P 1 - 1 0.89283644115E-01 1.0000000 +1 0.89283644115E-01 1.0000000 D 4 - 1 74.782168177 0.25755860205E-01 - 2 21.310849759 0.14536816132 - 3 7.3464792363 0.37134209859 - 4 2.5656271395 0.48002998436 +1 74.782168177 0.25755860205E-01 +2 21.310849759 0.14536816132 +3 7.3464792363 0.37134209859 +4 2.5656271395 0.48002998436 D 1 - 1 0.81981773070 1.0000000 +1 0.81981773070 .28978790744 D 1 - 1 0.24600000000 1.0000000 +1 0.2460000 1.0000000 D 1 - 1 0.66328328796E-01 1.0000000 +1 0.66328328796E-01 1.0000000 ARSENIC S 6 - 1 100146.5255400 0.14258349617E-02 - 2 15036.8617110 0.10930176963E-01 - 3 3421.2902833 0.54294174610E-01 - 4 966.16965717 0.18976078153 - 5 314.87394026 0.38775195453 - 6 108.70823790 0.30402812040 +1 100146.5255400 0.14258349617E-02 +2 15036.8617110 0.10930176963E-01 +3 3421.2902833 0.54294174610E-01 +4 966.16965717 0.18976078153 +5 314.87394026 0.38775195453 +6 108.70823790 0.30402812040 S 3 - 1 209.54238950 -0.11162094204 - 2 25.038221139 0.64697607762 - 3 10.390964343 0.44223608673 +1 209.54238950 -0.11162094204 +2 25.038221139 0.64697607762 +3 10.390964343 0.44223608673 S 3 - 1 18.555090093 -0.22994190569 - 2 3.1281217449 0.73319107613 - 3 1.3884885073 0.45533653943 +1 18.555090093 -0.22994190569 +2 3.1281217449 0.73319107613 +3 1.3884885073 0.45533653943 S 1 - 1 0.24714362141 1.0000000 +1 0.24714362141 1.0000000 S 1 - 1 0.91429428670E-01 1.0000000 +1 0.91429428670E-01 1.0000000 S 1 - 1 0.55939685220E-01 1.0000000 +1 0.55939685220E-01 1.0000000 P 5 - 1 1355.6443507 0.89182507898E-02 - 2 319.99929270 0.67454750717E-01 - 3 101.67734092 0.26759772110 - 4 36.886323845 0.53776844520 - 5 13.861115909 0.35992570244 +1 1355.6443507 0.89182507898E-02 +2 319.99929270 0.67454750717E-01 +3 101.67734092 0.26759772110 +4 36.886323845 0.53776844520 +5 13.861115909 0.35992570244 P 3 - 1 7.4260666912 0.34036849637 - 2 3.0316247187 0.57030149334 - 3 1.2783078340 0.26606170238 +1 7.4260666912 0.34036849637 +2 3.0316247187 0.57030149334 +3 1.2783078340 0.26606170238 P 1 - 1 0.37568503356 1.0000000 +1 0.37568503356 1.0000000 P 1 - 1 0.11394805454 1.0000000 +1 0.11394805454 1.0000000 D 4 - 1 84.445514539 0.24518402724E-01 - 2 24.190416102 0.14107454677 - 3 8.4045015119 0.36875228915 - 4 2.9808970748 0.48409561362 +1 84.445514539 0.24518402724E-01 +2 24.190416102 0.14107454677 +3 8.4045015119 0.36875228915 +4 2.9808970748 0.48409561362 D 1 - 1 0.97909243359 1.0000000 +1 0.97909243359 .28250268781 D 1 - 1 0.29300000000 1.0000000 +1 0.2930000 1.0000000 D 1 - 1 0.84097628016E-01 1.0000000 +1 0.84097628016E-01 1.0000000 SELENIUM S 6 - 1 106612.2002700 0.14274889113E-02 - 2 16007.6047010 0.10943525114E-01 - 3 3642.1699707 0.54374171596E-01 - 4 1028.5912993 0.19018092947 - 5 335.30298888 0.38913021696 - 6 115.80129154 0.30620207088 +1 106612.2002700 0.14274889113E-02 +2 16007.6047010 0.10943525114E-01 +3 3642.1699707 0.54374171596E-01 +4 1028.5912993 0.19018092947 +5 335.30298888 0.38913021696 +6 115.80129154 0.30620207088 S 3 - 1 222.93325020 -0.11198808009 - 2 26.726257934 0.64752124207 - 3 11.124501923 0.44241976651 +1 222.93325020 -0.11198808009 +2 26.726257934 0.64752124207 +3 11.124501923 0.44241976651 S 3 - 1 19.888520061 -0.22857227762 - 2 3.3668473803 0.73591359951 - 3 1.5249277839 0.44330199577 +1 19.888520061 -0.22857227762 +2 3.3668473803 0.73591359951 +3 1.5249277839 0.44330199577 S 1 - 1 0.29630037912 1.0000000 +1 0.29630037912 1.0000000 S 1 - 1 0.11009288974 1.0000000 +1 0.11009288974 1.0000000 S 1 - 1 0.42167294728E-01 1.0000000 +1 0.42167294728E-01 1.0000000 P 5 - 1 1455.9068120 0.88203597043E-02 - 2 343.75101831 0.66875851967E-01 - 3 109.29554964 0.26640578080 - 4 39.707711022 0.53834928422 - 5 14.950185232 0.36303281993 +1 1455.9068120 0.88203597043E-02 +2 343.75101831 0.66875851967E-01 +3 109.29554964 0.26640578080 +4 39.707711022 0.53834928422 +5 14.950185232 0.36303281993 P 3 - 1 8.0208962094 0.34153807025 - 2 3.2934649756 0.57257906583 - 3 1.4058602438 0.25549813222 +1 8.0208962094 0.34153807025 +2 3.2934649756 0.57257906583 +3 1.4058602438 0.25549813222 P 1 - 1 0.45076123226 1.0000000 +1 0.45076123226 1.0000000 P 1 - 1 0.13353413325 1.0000000 +1 0.13353413325 1.0000000 P 1 - 1 0.34396697938E-01 1.0000000 +1 0.34396697938E-01 1.0000000 D 4 - 1 94.494024044 0.23490101098E-01 - 2 27.188185260 0.13747735767 - 3 9.5091567352 0.36649929124 - 4 3.4170516853 0.48750989884 +1 94.494024044 0.23490101098E-01 +2 27.188185260 0.13747735767E+00 +3 9.5091567352 0.36649929124E+00 +4 3.4170516853 0.48750989884E+00 D 1 - 1 1.1479590083 1.0000000 +1 1.1479590083 .27657943383E+00 D 1 - 1 0.33800000000 1.0000000 +1 0.3380000 1.0000000 D 1 - 1 0.82767380906E-01 1.0000000 +1 0.82767380906E-01 1.0000000 BROMINE S 6 - 1 113286.3877600 0.14283037779E-02 - 2 17009.6263030 0.10950417496E-01 - 3 3870.1842567 0.54421006604E-01 - 4 1093.0357227 0.19047907695 - 5 356.39721797 0.39024642737 - 6 123.12539643 0.30814432514 +1 113286.3877600 0.14283037779E-02 +2 17009.6263030 0.10950417496E-01 +3 3870.1842567 0.54421006604E-01 +4 1093.0357227 0.19047907695 +5 356.39721797 0.39024642737 +6 123.12539643 0.30814432514 S 3 - 1 236.74084007 -0.11228065671 - 2 28.468661070 0.64775962312 - 3 11.883443722 0.44235575986 +1 236.74084007 -0.11228065671 +2 28.468661070 0.64775962312 +3 11.883443722 0.44235575986 S 3 - 1 21.269633312 -0.22642576323 - 2 3.6129226841 0.73823712008 - 3 1.6626648969 0.42683868694 +1 21.269633312 -0.22642576323 +2 3.6129226841 0.73823712008 +3 1.6626648969 0.42683868694 S 1 - 1 0.34823793232 1.0000000 +1 0.34823793232 1.0000000 S 1 - 1 0.13019031394 1.0000000 +1 0.13019031394 1.0000000 S 1 - 1 0.50966709763E-01 1.0000000 +1 0.50966709763E-01 1.0000000 P 5 - 1 1560.2801881 0.87166669072E-02 - 2 368.47859205 0.66243637420E-01 - 3 117.22978849 0.26495610385 - 4 42.648909248 0.53839160587 - 5 16.087225096 0.36579387888 +1 1560.2801881 0.87166669072E-02 +2 368.47859205 0.66243637420E-01 +3 117.22978849 0.26495610385 +4 42.648909248 0.53839160587 +5 16.087225096 0.36579387888 P 3 - 1 8.6352810058 0.34248787366 - 2 3.5613665502 0.57500678213 - 3 1.5292626609 0.24330394172 +1 8.6352810058 0.34248787366 +2 3.5613665502 0.57500678213 +3 1.5292626609 0.24330394172 P 1 - 1 0.53064294848 1.0000000 +1 0.53064294848 1.0000000 P 1 - 1 0.15702758965 1.0000000 +1 0.15702758965 1.0000000 P 1 - 1 0.39636841846E-01 1.0000000 +1 0.39636841846E-01 1.0000000 D 4 - 1 104.85518642 0.22650147581E-01 - 2 30.281143688 0.13455483230 - 3 10.651394267 0.36474454537 - 4 3.8699456233 0.49044587056 +1 104.85518642 0.22650147581E-01 +2 30.281143688 0.13455483230 +3 10.651394267 0.36474454537 +4 3.8699456233 0.49044587056 D 1 - 1 1.3240876762 1.0000000 +1 1.3240876762 .27137289040 D 1 - 1 0.38900000000 1.0000000 +1 0.3890000 1.0000000 D 1 - 1 0.96543342393E-01 1.0000000 +1 0.96543342393E-01 1.0000000 KRYPTON S 6 - 1 120165.6487500 0.14294234496E-02 - 2 18042.5001690 0.10959597020E-01 - 3 4105.1800388 0.54479647470E-01 - 4 1159.4447248 0.19081239122 - 5 378.13810346 0.39140445949 - 6 130.67610045 0.31007346689 +1 120165.6487500 0.14294234496E-02 +2 18042.5001690 0.10959597020E-01 +3 4105.1800388 0.54479647470E-01 +4 1159.4447248 0.19081239122 +5 378.13810346 0.39140445949 +6 130.67610045 0.31007346689 S 3 - 1 250.96373353 -0.11258604011 - 2 30.265930380 0.64816322524 - 3 12.668110757 0.44240238994 +1 250.96373353 -0.11258604011 +2 30.265930380 0.64816322524 +3 12.668110757 0.44240238994 S 3 - 1 22.697940101 -0.22391964908 - 2 3.8673017398 0.74060953026 - 3 1.8013706671 0.40803658445 +1 22.697940101 -0.22391964908 +2 3.8673017398 0.74060953026 +3 1.8013706671 0.40803658445 S 1 - 1 0.40308639136 1.0000000 +1 0.40308639136 1.0000000 S 1 - 1 0.15170527749 1.0000000 +1 0.15170527749 1.0000000 S 1 - 1 0.60450731670E-01 1.0000000 +1 0.60450731670E-01 1.0000000 P 5 - 1 1668.5736623 0.86215009803E-02 - 2 394.13862798 0.65665506884E-01 - 3 125.46644854 0.26366576697 - 4 45.704992729 0.53867658574 - 5 17.270133229 0.36865167502 +1 1668.5736623 0.86215009803E-02 +2 394.13862798 0.65665506884E-01 +3 125.46644854 0.26366576697 +4 45.704992729 0.53867658574 +5 17.270133229 0.36865167502 P 3 - 1 9.2699487770 0.34346189015 - 2 3.8364617719 0.57784776196 - 3 1.6467163312 0.23075615197 +1 9.2699487770 0.34346189015 +2 3.8364617719 0.57784776196 +3 1.6467163312 0.23075615197 P 1 - 1 0.61479686489 1.0000000 +1 0.61479686489 1.0000000 P 1 - 1 0.18319467414 1.0000000 +1 0.18319467414 1.0000000 P 1 - 1 0.45792563991E-01 1.0000000 +1 0.45792563991E-01 1.0000000 D 4 - 1 115.55868603 0.21945485333E-01 - 2 33.477985864 0.13211212879 - 3 11.834450207 0.36333306964 - 4 4.3408254894 0.49300484446 +1 115.55868603 0.21945485333E-01 +2 33.477985864 0.13211212879 +3 11.834450207 0.36333306964 +4 4.3408254894 0.49300484446 D 1 - 1 1.5079273157 1.0000000 +1 1.5079273157 .26676858913 D 1 - 1 0.44300000000 1.0000000 +1 0.4430000 1.0000000 D 1 - 1 0.11235044486 1.0000000 +1 0.11235044486 1.0000000 RUBIDIUM S 3 - 1 4.6687885071 0.29008526793 - 2 2.9442428420 -0.67740090428 - 3 0.58171262989 0.45712389487 +1 4.6687885071 0.29008526793 +2 2.9442428420 -0.67740090428 +3 0.58171262989 0.45712389487 S 1 - 1 0.45147933555 1.0000000 +1 0.45147933555 1.0000000 S 1 - 1 0.21604923532 1.0000000 +1 0.21604923532 1.0000000 S 1 - 1 0.32088816526E-01 1.0000000 +1 0.32088816526E-01 1.0000000 S 1 - 1 0.13833878175E-01 1.0000000 +1 0.13833878175E-01 1.0000000 P 4 - 1 5.5234179480 0.51234729472E-01 - 2 3.4120149646 -0.17337025646 - 3 0.76899021792 0.43339683188 - 4 0.33088071786 0.55354332721 +1 5.5234179480 0.51234729472E-01 +2 3.4120149646 -0.17337025646 +3 0.76899021792 0.43339683188 +4 0.33088071786 0.55354332721 P 1 - 1 0.13423268441 1.0000000 +1 0.13423268441 1.0000000 P 1 - 1 0.20642679613E-01 1.0000000 +1 0.20642679613E-01 1.0000000 P 1 - 1 0.43243763156E-02 1.0000000 +1 0.43243763156E-02 1.0000000 D 1 - 1 0.22600000000 1.0000000 +1 0.2260000 1.0000000 D 1 - 1 0.27432280711E-01 1.0000000 +1 0.27432280711E-01 1.0000000 STRONTIUM S 3 - 1 5.9276428767 0.19698765364 - 2 3.0691274814 -0.64852205985 - 3 0.70675488028 0.62064729022 +1 5.9276428767 0.19698765364 +2 3.0691274814 -0.64852205985 +3 0.70675488028 0.62064729022 S 1 - 1 0.33824024280 1.0000000 +1 0.33824024280 1.0000000 S 1 - 1 0.61768869200E-01 1.0000000 +1 0.61768869200E-01 1.0000000 S 1 - 1 0.25767593093E-01 1.0000000 +1 0.25767593093E-01 1.0000000 P 4 - 1 2.4324720000 -0.37145059848 - 2 1.6642340000 0.37856824234 - 3 0.59455471858 0.59874487803 - 4 0.26152621998 0.35314019512 +1 2.4324720000 -0.37145059848 +2 1.6642340000 0.37856824234 +3 0.59455471858 0.59874487803 +4 0.26152621998 0.35314019512 P 1 - 1 0.10258814042 1.0000000 +1 0.10258814042 1.0000000 P 1 - 1 0.33223404030E-01 1.0000000 +1 0.33223404030E-01 1.0000000 P 1 - 1 0.16570352270E-01 1.0000000 +1 0.16570352270E-01 1.0000000 D 4 - 1 3.6180810000 -0.75010000000E-02 - 2 0.99665600000 0.10809800000 - 3 0.39073500000 0.27854000000 - 4 0.12277000000 0.47731800000 +1 3.6180810000 -0.75010000000E-02 +2 0.99665600000 0.10809800000 +3 0.39073500000 0.27854000000 +4 0.12277000000 0.47731800000 D 1 - 1 0.36655000000E-01 1.0000000 +1 0.36655000000E-01 .44818300000 YTTRIUM S 3 - 1 5.1329580000 -1.3864845457 - 2 4.2401920000 1.9459581166 - 3 1.2982800000 0.44182603154 +1 5.1329580000 -1.3864845457 +2 4.2401920000 1.9459581166 +3 1.2982800000 0.44182603154 S 1 - 1 0.82904954347 1.0000000 +1 0.82904954347 1.0000000 S 1 - 1 0.34752758911 1.0000000 +1 0.34752758911 1.0000000 S 1 - 1 0.68418878574E-01 1.0000000 +1 0.68418878574E-01 1.0000000 S 1 - 1 0.27323992904E-01 1.0000000 +1 0.27323992904E-01 1.0000000 P 4 - 1 2.7279200000 -0.37249884912 - 2 1.9790500000 0.32572065996 - 3 0.79980886805 0.50094655502 - 4 0.38409397354 0.44385929493 +1 2.7279200000 -0.37249884911871 +2 1.9790500000 0.32572065995957 +3 0.79980886805 0.50094655502482 +4 0.38409397354 0.44385929492812 P 1 - 1 0.16173582264 1.0000000 +1 0.16173582264 1.0000000 P 1 - 1 0.30000000000E-01 1.0000000 +1 0.69700000000E-01 1.0000000 P 1 - 1 0.69700000000E-01 1.0000000 +1 0.0300000 1.0000000 D 4 - 1 3.9030833060 -0.98209792625E-02 - 2 1.1363234302 0.19183629664 - 3 0.45617043877 0.40597788539 - 4 0.17470950748 0.43861485518 +1 3.9030833060 -0.0098209792625124 +2 1.1363234302 0.19183629664092 +3 0.45617043877 0.40597788538820 +4 0.17470950748 0.43861485518224 D 1 - 1 0.61978796638E-01 1.0000000 +1 0.61978796638E-01 1.0000000 F 1 - 1 0.26515000000 1.0000000 +1 0.2651500 1.0000000 ZIRCONIUM S 3 - 1 5.8737890000 0.54255558714 - 2 4.2872700000 -0.95241333244 - 3 1.4641370000 -0.13703926411 +1 5.8737890000 0.54255558714 +2 4.2872700000 -0.95241333244 +3 1.4641370000 -0.13703926411 S 1 - 1 0.83727682345 1.0000000 +1 0.83727682345 .88521584390 S 1 - 1 0.36849806511 1.0000000 +1 0.36849806511 1.0000000 S 1 - 1 0.77806859124E-01 1.0000000 +1 0.77806859124E-01 1.0000000 S 1 - 1 0.30273088330E-01 1.0000000 +1 0.30273088330E-01 1.0000000 P 4 - 1 2.8742240000 -0.46624086918 - 2 2.1199010000 0.45883133891 - 3 0.78845821105 0.58853912475 - 4 0.36332579847 0.35822232244 +1 2.8742240000 -0.46624086918 +2 2.1199010000 0.45883133891 +3 0.78845821105 0.58853912475 +4 0.36332579847 0.35822232244 P 1 - 1 0.14951762021 1.0000000 +1 0.14951762021 1.0000000 P 1 - 1 0.30000000000E-01 1.0000000 +1 0.67000000000E-01 1.0000000 P 1 - 1 0.67000000000E-01 1.0000000 +1 0.30000000000E-01 1.0000000 D 4 - 1 4.2898623878 -0.12212868080E-01 - 2 1.3615557498 0.19692423520 - 3 0.56937550689 0.42057831659 - 4 0.22674948677 0.42757027999 +1 4.2898623878 -0.12212868080E-01 +2 1.3615557498 0.19692423520 +3 0.56937550689 0.42057831659 +4 0.22674948677 0.42757027999 D 1 - 1 0.83011031631E-01 1.0000000 +1 0.83011031631E-01 1.0000000 F 1 - 1 0.39261000000 1.0000000 +1 0.3926100 1.0000000 NIOBIUM S 3 - 1 6.5663010000 -0.94917907866 - 2 4.5864380000 1.5736372883 - 3 3.7537700000 0.36380422981 +1 6.5663010000 -0.94917907866 +2 4.5864380000 1.5736372883 +3 3.7537700000 0.36380422981 S 1 - 1 0.84187717437 1.0000000 +1 0.84187717437 1.0000000 S 1 - 1 0.38160666177 1.0000000 +1 0.38160666177 1.0000000 S 1 - 1 0.85819911368E-01 1.0000000 +1 0.85819911368E-01 1.0000000 S 1 - 1 0.32702330370E-01 1.0000000 +1 0.32702330370E-01 1.0000000 P 4 - 1 3.0700630000 -0.51025115881 - 2 2.2379640000 0.53570598017 - 3 0.80801969671 0.63102216351 - 4 0.35783343432 0.30205908942 +1 3.0700630000 -0.51025115881 +2 2.2379640000 0.53570598017 +3 0.80801969671 0.63102216351 +4 0.35783343432 0.30205908942 P 1 - 1 0.13820085283 1.0000000 +1 0.13820085283 1.0000000 P 1 - 1 0.36000000000E-01 1.0000000 +1 0.70500000000E-01 1.0000000 P 1 - 1 0.70500000000E-01 1.0000000 +1 0.0360000 1.0000000 D 4 - 1 4.6170975867 -0.13574476955E-01 - 2 1.5663438480 0.20374310496 - 3 0.66952425826 0.42997453105 - 4 0.27140946867 0.41799754848 +1 4.6170975867 -0.13574476955E-01 +2 1.5663438480 0.20374310496 +3 0.66952425826 0.42997453105 +4 0.27140946867 0.4179975484761 D 1 - 1 0.10054426592 1.0000000 +1 0.10054426592 1.0000000 F 1 - 1 0.52270000000 1.0000000 +1 0.5227000 1.0000000 MOLYBDENUM S 3 - 1 7.2033800000 -0.89310617237 - 2 5.0522950000 1.6074095756 - 3 2.9135330000 0.27804186088 +1 7.2033800000 -0.89310617237 +2 5.0522950000 1.6074095756 +3 2.9135330000 0.27804186088 S 1 - 1 0.97858218681 1.0000000 +1 0.97858218681 1.0000000 S 1 - 1 0.44369153753 1.0000000 +1 0.44369153753 1.0000000 S 1 - 1 0.92150090705E-01 1.0000000 +1 0.92150090705E-01 1.0000000 S 1 - 1 0.34802246935E-01 1.0000000 +1 0.34802246935E-01 1.0000000 P 4 - 1 3.1518660000 -0.71873040872 - 2 2.4534820000 0.76442887870 - 3 0.85030192180 0.64808585640 - 4 0.36918237179 0.26792115234 +1 3.1518660000 -0.71873040872 +2 2.4534820000 0.76442887870 +3 0.85030192180 0.64808585640 +4 0.36918237179 0.26792115234 P 1 - 1 0.13490627460 1.0000000 +1 0.13490627460 1.0000000 P 1 - 1 0.38200000000E-01 1.0000000 +1 0.71800000000E-01 1.0000000 P 1 - 1 0.71800000000E-01 1.0000000 +1 0.38200000000E-01 1.0000000 D 4 - 1 5.0044445497 -0.21587364862E-01 - 2 1.7736823324 0.20958680086 - 3 0.76950591696 0.43730880599 - 4 0.31530878939 0.41123927009 +1 5.0044445497 -0.21587364862E-01 +2 1.7736823324 0.20958680086 +3 0.76950591696 0.43730880599 +4 0.31530878939 0.41123927009 D 1 - 1 0.11754374390 1.0000000 +1 0.11754374390 1.0000000 F 1 - 1 0.65545000000 1.0000000 +1 0.6554500 1.0000000 TECHNETIUM S 3 - 1 7.4344020000 -1.1436289973 - 2 5.5513270000 1.8752000559 - 3 3.0230860000 0.23952854431 +1 7.4344020000 -1.1436289973 +2 5.5513270000 1.8752000559 +3 3.0230860000 0.23952854431 S 1 - 1 1.0647443990 1.0000000 +1 1.0647443990 1.0000000 S 1 - 1 0.48127808497 1.0000000 +1 0.48127808497 1.0000000 S 1 - 1 0.98299016952E-01 1.0000000 +1 0.98299016952E-01 1.0000000 S 1 - 1 0.36659977936E-01 1.0000000 +1 0.36659977936E-01 1.0000000 P 4 - 1 3.4490050000 -0.72277510434 - 2 2.6927370000 0.76458962802 - 3 0.94427370692 0.64533225171 - 4 0.41348148619 0.27195668811 +1 3.4490050000 -0.72277510434 +2 2.6927370000 0.76458962802 +3 0.94427370692 0.64533225171 +4 0.41348148619 0.27195668811 P 1 - 1 0.15488152305 1.0000000 +1 0.15488152305 1.0000000 P 1 - 1 0.40300000000E-01 1.0000000 +1 0.79000000000E-01 1.0000000 P 1 - 1 0.79000000000E-01 1.0000000 +1 0.40300000000E-01 1.0000000 D 4 - 1 5.0906268699 -0.32176405405E-01 - 2 2.0156178510 0.21280802536 - 3 0.88113887240 0.44403309175 - 4 0.36427094833 0.40796933085 +1 5.0906268699 -0.32176405405E-01 +2 2.0156178510 0.21280802536 +3 0.88113887240 0.44403309175 +4 0.36427094833 0.40796933085 D 1 - 1 0.13678402297 1.0000000 +1 0.13678402297 1.0000000 F 1 - 1 0.79085000000 1.0000000 +1 0.7908500 1.0000000 RUTHENIUM S 3 - 1 7.9365700000 -1.1772083350 - 2 5.9842450000 1.6197059592 - 3 4.8822200000 0.51065807556 +1 7.9365700000 -1.1772083350 +2 5.9842450000 1.6197059592 +3 4.8822200000 0.51065807556 S 1 - 1 1.1031002163 1.0000000 +1 1.1031002163 1.0000000 S 1 - 1 0.49818875261 1.0000000 +1 0.49818875261 1.0000000 S 1 - 1 0.10678711393 1.0000000 +1 0.10678711393 1.0000000 S 1 - 1 0.39191775872E-01 1.0000000 +1 0.39191775872E-01 1.0000000 P 4 - 1 3.7546090000 -0.70777873563 - 2 2.9165710000 0.74954391484 - 3 1.0322209568 0.64660609645 - 4 0.45249553774 0.27029086816 +1 3.7546090000 -0.70777873563 +2 2.9165710000 0.74954391484 +3 1.0322209568 0.64660609645 +4 0.45249553774 0.27029086816 P 1 - 1 0.16987042198 1.0000000 +1 0.16987042198 1.0000000 P 1 - 1 0.43000000000E-01 1.0000000 +1 0.85500000000E-01 1.0000000 P 1 - 1 0.85500000000E-01 1.0000000 +1 0.43000000000E-01 1.0000000 D 4 - 1 5.7341846619 -0.35266111560E-01 - 2 2.2483686294 0.21802502222 - 3 0.98376978359 0.44709565013 - 4 0.40379445583 0.40371732508 +1 5.7341846619 -0.35266111560E-01 +2 2.2483686294 0.21802502222 +3 0.98376978359 0.44709565013 +4 0.40379445583 0.40371732508 D 1 - 1 0.14978618173 1.0000000 +1 0.14978618173 1.0000000 F 1 - 1 0.94314000000 1.0000000 +1 0.9431400 1.0000000 RHODIUM S 3 - 1 7.9177440000 1.4014042010 - 2 6.8412070000 -1.7975072656 - 3 2.9598400000 -0.16225754497 +1 7.9177440000 0.14014042010165E+01 +2 6.8412070000 -0.17975072656312E+01 +3 2.9598400000 -0.16225754496571 S 1 - 1 1.3166643441 1.0000000 +1 1.3166643441 .87495110714057 S 1 - 1 0.56907152172 1.0000000 +1 0.56907152172 1.0000000 S 1 - 1 0.10059695193 1.0000000 +1 0.10059695193 1.0000000 S 1 - 1 0.37071460798E-01 1.0000000 +1 0.37071460798E-01 1.0000000 P 4 - 1 4.1360790000 -0.55183328018 - 2 2.9462810000 0.61370533515 - 3 1.0792431924 0.64005434538 - 4 0.46611217769 0.25958050755 +1 4.1360790000 -0.55183328017626 +2 2.9462810000 0.61370533515352 +3 1.0792431924 0.64005434538256 +4 0.46611217769 0.25958050755066 P 1 - 1 0.17453169991 1.0000000 +1 0.17453169991 1.0000000 P 1 - 1 0.41000000000E-01 1.0000000 +1 0.84600000000E-01 1.0000000 P 1 - 1 0.84600000000E-01 1.0000000 +1 0.0410000 1.0000000 D 4 - 1 6.8847131641 -0.15962387985E-01 - 2 2.3837304391 0.23047555829 - 3 1.0184384022 0.44075804028 - 4 0.39957494644 0.39567661996 +1 6.8847131641 -0.15962387984517E-01 +2 2.3837304391 0.23047555828858 +3 1.0184384022 0.44075804027937 +4 0.39957494644 0.39567661995894 D 1 - 1 0.13951120264 1.0000000 +1 0.13951120264 1.0000000 F 1 - 1 1.0949900000 1.0000000 +1 1.0949900 1.0000000 PALLADIUM S 3 - 1 8.4756400000 1.2392391076 - 2 7.1657170000 -1.6563109970 - 3 3.1821100000 -0.13178619060 +1 8.4756400000 1.2392391076 +2 7.1657170000 -1.6563109970 +3 3.1821100000 -0.13178619060 S 1 - 1 1.3973644196 1.0000000 +1 1.3973644196 1.0000000 S 1 - 1 0.60532955868 1.0000000 +1 0.60532955868 1.0000000 S 1 - 1 0.10229514209 1.0000000 +1 0.10229514209 1.0000000 S 1 - 1 0.37338972881E-01 1.0000000 +1 0.37338972881E-01 1.0000000 P 4 - 1 4.2460970000 -0.82324104973 - 2 3.3925940000 0.87084659933 - 3 1.1975891264 0.63512225791 - 4 0.52673750585 0.27225338752 +1 4.2460970000 -0.82324104973 +2 3.3925940000 0.87084659933 +3 1.1975891264 0.63512225791 +4 0.52673750585 0.27225338752 P 1 - 1 0.20607094098 1.0000000 +1 0.20607094098 1.0000000 P 1 - 1 0.37000000000E-01 1.0000000 +1 0.87300000000E-01 1.0000000 P 1 - 1 0.87300000000E-01 1.0000000 +1 0.37000000000E-01 1.0000000 D 4 - 1 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1.2610620905 0.64747532537 +4 0.54212477498 0.25621550723 P 1 - 1 0.20221617026 1.0000000 +1 0.20221617026 1.0000000 P 1 - 1 0.41200000000E-01 1.0000000 +1 0.91300000000E-01 1.0000000 P 1 - 1 0.91300000000E-01 1.0000000 +1 0.0412000 1.0000000 D 4 - 1 7.7956672292 -0.17042912377E-01 - 2 2.8926510238 0.23446154803 - 3 1.2474273203 0.44765877533 - 4 0.49313817671 0.39064954560 +1 7.7956672292 -0.17042912377E-01 +2 2.8926510238 0.23446154803 +3 1.2474273203 0.44765877533 +4 0.49313817671 0.39064954560 D 1 - 1 0.17285032603 1.0000000 +1 0.17285032603 1.0000000 F 1 - 1 1.3971100000 1.0000000 +1 1.3971100 1.0000000 CADMIUM S 3 - 1 9.7270110000 -1.7930075316 - 2 7.8375230000 2.6110318971 - 3 5.0891940000 0.10748428949 +1 9.7270110000 -1.7930075316 +2 7.8375230000 2.6110318971 +3 5.0891940000 0.10748428949 S 1 - 1 1.4981738327 1.0000000 +1 1.4981738327 1.0000000 S 1 - 1 0.67281383129 1.0000000 +1 0.67281383129 1.0000000 S 1 - 1 0.13297424875 1.0000000 +1 0.13297424875 1.0000000 S 1 - 1 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4.9112973928 1.0000000 +1 4.9112973928 1.0000000 S 1 - 1 0.79665469409 1.0000000 +1 0.79665469409 1.0000000 S 1 - 1 0.34234072894 1.0000000 +1 0.34234072894 1.0000000 S 1 - 1 0.98109197714E-01 1.0000000 +1 0.98109197714E-01 1.0000000 S 1 - 1 0.36190984443E-01 1.0000000 +1 0.36190984443E-01 1.0000000 P 4 - 1 6.7265310000 0.65076205466 - 2 5.9599790000 -0.83713508620 - 3 1.0921117054 0.50570506286 - 4 0.49702823217 0.51965388691 +1 6.7265310000 0.65076205465872 +2 5.9599790000 -0.83713508620273 +3 1.0921117054 0.50570506286223 +4 0.49702823217 0.51965388690539 P 1 - 1 0.20258973792 1.0000000 +1 0.20258973792 1.0000000 P 1 - 1 0.33600000000E-01 1.0000000 +1 0.82500000000E-01 1.0000000 P 1 - 1 0.82500000000E-01 1.0000000 +1 0.0336000 1.0000000 D 4 - 1 3.9820623229 -0.42446023944E-01 - 2 1.3077987772 0.18409232564 - 3 0.53272310298 0.41484423516 - 4 0.20564954488 0.44224303497 +1 3.9820623229 -0.042446023944105 +2 1.3077987772 0.18409232564002 +3 0.53272310298 0.41484423515705 +4 0.20564954488 0.44224303496859 D 1 - 1 0.73099858787E-01 1.0000000 +1 0.73099858787E-01 1.0000000 F 1 - 1 0.31547000000 1.0000000 +1 0.3154700 1.0000000 TANTALUM S 2 - 1 14.400000000 0.99343296745 - 2 12.000000000 -1.6510077975 +1 14.400000000 0.99343296745 +2 12.000000000 -1.6510077975 S 1 - 1 5.0701477302 1.0000000 +1 5.0701477302 1.0000000 S 1 - 1 0.86033356487 1.0000000 +1 0.86033356487 1.0000000 S 1 - 1 0.37158938894 1.0000000 +1 0.37158938894 1.0000000 S 1 - 1 0.10745336254 1.0000000 +1 0.10745336254 1.0000000 S 1 - 1 0.39142776556E-01 1.0000000 +1 0.39142776556E-01 1.0000000 P 4 - 1 7.4188720000 0.26979695152 - 2 5.6984100000 -0.46968874449 - 3 1.1777211960 0.50905100155 - 4 0.54478533555 0.52298161137 +1 7.4188720000 0.26979695152 +2 5.6984100000 -0.46968874449 +3 1.1777211960 0.50905100155 +4 0.54478533555 0.52298161137 P 1 - 1 0.22309270117 1.0000000 +1 0.22309270117 1.0000000 P 1 - 1 0.43100000000E-01 1.0000000 +1 0.98100000000E-01 1.0000000 P 1 - 1 0.98100000000E-01 1.0000000 +1 0.0431000 1.0000000 D 4 - 1 3.9738796278 -0.52799310714E-01 - 2 1.4528884813 0.18558319471 - 3 0.61042908544 0.42959071631 - 4 0.24216276510 0.43497228232 +1 3.9738796278 -0.52799310714E-01 +2 1.4528884813 0.18558319471 +3 0.61042908544 0.42959071631 +4 0.24216276510 0.43497228231503E+00 D 1 - 1 0.87909318337E-01 1.0000000 +1 0.87909318337E-01 1.0000000 F 1 - 1 0.37386000000 1.0000000 +1 0.3738600 1.0000000 TUNGSTEN S 2 - 1 15.000000000 -0.53315505392 - 2 12.000000000 1.0014141748 +1 15.000000000 -0.53315505392 +2 12.000000000 1.0014141748 S 1 - 1 5.2610967725 1.0000000 +1 5.2610967725 1.0000000 S 1 - 1 0.92785370307 1.0000000 +1 0.92785370307 1.0000000 S 1 - 1 0.40334458241 1.0000000 +1 0.40334458241 1.0000000 S 1 - 1 0.11585976646 1.0000000 +1 0.11585976646 1.0000000 S 1 - 1 0.41800474073E-01 1.0000000 +1 0.41800474073E-01 1.0000000 P 4 - 1 7.2496570000 0.45857265530 - 2 6.0848760000 -0.66720686321 - 3 1.2523777812 0.52090351989 - 4 0.58569208922 0.51885687511 +1 7.2496570000 0.45857265530 +2 6.0848760000 -0.66720686321 +3 1.2523777812 0.52090351989 +4 0.58569208922 0.51885687511 P 1 - 1 0.24106964301 1.0000000 +1 0.24106964301 1.0000000 P 1 - 1 0.40300000000E-01 1.0000000 +1 0.98600000000E-01 1.0000000 P 1 - 1 0.98600000000E-01 1.0000000 +1 0.0403000 1.0000000 D 4 - 1 4.0131231332 -0.63416491808E-01 - 2 1.6237452450 0.18452733732 - 3 0.69187452392 0.44121676843 - 4 0.27865835325 0.43158409241 +1 4.0131231332 -0.63416491808E-01 +2 1.6237452450 0.18452733732 +3 0.69187452392 0.44121676843 +4 0.27865835325 0.43158409241461E+00 D 1 - 1 0.10225296446 1.0000000 +1 0.10225296446 1.0000000 F 1 - 1 0.43199000000 1.0000000 +1 0.4319900 1.0000000 RHENIUM S 2 - 1 14.781862000 -1.1395193885 - 2 12.324075000 1.9371421121 +1 14.781862000 -1.1395193885 +2 12.324075000 1.9371421121 S 1 - 1 5.5098597284 1.0000000 +1 5.5098597284 1.0000000 S 1 - 1 0.98874104687 1.0000000 +1 0.98874104687 1.0000000 S 1 - 1 0.42833312030 1.0000000 +1 0.42833312030 1.0000000 S 1 - 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1.8433193269 +1 15.286736000 -1.0647114485 +2 12.700638000 1.8433193269 S 1 - 1 5.7094832504 1.0000000 +1 5.7094832504 1.0000000 S 1 - 1 1.0689228744 1.0000000 +1 1.0689228744 1.0000000 S 1 - 1 0.46783543749 1.0000000 +1 0.46783543749 1.0000000 S 1 - 1 0.13253456992 1.0000000 +1 0.13253456992 1.0000000 S 1 - 1 0.47101982911E-01 1.0000000 +1 0.47101982911E-01 1.0000000 P 4 - 1 7.9362790000 0.33899369659 - 2 6.3036410000 -0.56379438345 - 3 1.4351579676 0.52360040577 - 4 0.68442749722 0.52445339821 +1 7.9362790000 0.33899369659 +2 6.3036410000 -0.56379438345 +3 1.4351579676 0.52360040577 +4 0.68442749722 0.52445339821 P 1 - 1 0.28347394974 1.0000000 +1 0.28347394974 1.0000000 P 1 - 1 0.48000000000E-01 1.0000000 +1 0.12830000000 1.0000000 P 1 - 1 0.12830000000 1.0000000 +1 0.04800000000 1.0000000 D 4 - 1 3.5808150000 -0.42773932262 - 2 3.1961650000 0.44501403992 - 3 1.0550226354 0.43689459722 - 4 0.41588406618 0.48220605799 +1 3.5808150000 -0.42773932262 +2 3.1961650000 0.44501403992 +3 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8.1000000000 0.72955608128 +2 7.2000000000 -0.95441807252 +3 1.5588402917 0.57140490320 +4 0.73230402180 0.49508234268 P 1 - 1 0.30270484669 1.0000000 +1 0.30270484669 1.0000000 P 1 - 1 0.50000000000E-01 1.0000000 +1 0.12300000000 1.0000000 P 1 - 1 0.12300000000 1.0000000 +1 0.50000000000E-01 1.0000000 D 4 - 1 4.6299536825 -0.87774450596E-01 - 2 2.1980241252 0.21158360681 - 3 0.93629991261 0.46533857641 - 4 0.37160028160 0.41129165525 +1 4.6299536825 -0.87774450596E-01 +2 2.1980241252 0.21158360681 +3 0.93629991261 0.46533857641 +4 0.37160028160 0.41129165525 D 1 - 1 0.13155928617 1.0000000 +1 0.13155928617 1.0000000 F 1 - 1 0.66813000000 1.0000000 +1 0.6681300 1.0000000 GOLD S 2 - 1 20.115299000 -0.15910719389 - 2 12.193477000 0.79105526778 +1 20.115299000 -0.15910719389 +2 12.193477000 0.79105526778 S 1 - 1 6.0735294368 1.0000000 +1 6.0735294368 1.0000000 S 1 - 1 1.3174451569 1.0000000 +1 1.3174451569 1.0000000 S 1 - 1 0.58596768244 1.0000000 +1 0.58596768244 1.0000000 S 1 - 1 0.13875427354 1.0000000 +1 0.13875427354 1.0000000 S 1 - 1 0.48876985527E-01 1.0000000 +1 0.48876985527E-01 1.0000000 P 4 - 1 8.6096650000 0.50053018599 - 2 7.3353260000 -0.72681584494 - 3 1.6575296365 0.57315511417 - 4 0.78159310216 0.49579068859 +1 8.6096650000 0.50053018599 +2 7.3353260000 -0.72681584494 +3 1.6575296365 0.57315511417 +4 0.78159310216 0.49579068859 P 1 - 1 0.32384840661 1.0000000 +1 0.32384840661 1.0000000 P 1 - 1 0.54000000000E-01 1.0000000 +1 0.13220000000 1.0000000 P 1 - 1 0.13220000000 1.0000000 +1 0.0540000 1.0000000 D 4 - 1 4.1439490000 -0.37099566643 - 2 3.5682570000 0.40197233762 - 3 1.2345757130 0.46001988624 - 4 0.48190232338 0.46152130958 +1 4.1439490000 -0.37099566643 +2 3.5682570000 0.40197233762 +3 1.2345757130 0.46001988624 +4 0.48190232338 0.46152130957882E+00 D 1 - 1 0.16490636769 1.0000000 +1 0.16490636769 1.0000000 F 1 - 1 0.72482000000 1.0000000 +1 0.7248200 1.0000000 MERCURY S 2 - 1 26.842049000 -0.26845096483E-01 - 2 10.320909000 0.81771278143 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1.2535869926 0.48342275878173 +4 0.50841366863 0.43493523158359 D 1 - 1 0.18501599388 1.0000000 +1 0.18501599388 1.0000000 F 1 - 1 0.79569000000 1.0000000 +1 0.7956900 1.0000000 THALLIUM S 6 - 1 45.356924655 0.50938157397E-02 - 2 20.278843336 -0.14805704314 - 3 14.420612394 0.36768453564 - 4 6.2161909754 -0.66820394623 - 5 1.5002511178 0.96232806743 - 6 0.76330879305 0.33175999361 +1 45.356924655 0.50938157397E-02 +2 20.278843336 -0.14805704314 +3 14.420612394 0.36768453564 +4 6.2161909754 -0.66820394623 +5 1.5002511178 0.96232806743 +6 0.76330879305 0.33175999361 S 2 - 1 7.8193195283 -0.18828631537E-01 - 2 1.3176904042 0.32093431467 +1 7.8193195283 -0.18828631537E-01 +2 1.3176904042 0.32093431467 S 1 - 1 0.17643545481 1.0000000 +1 0.17643545481 1.0000000 S 1 - 1 0.65296835238E-01 1.0000000 +1 0.65296835238E-01 1.0000000 S 1 - 1 0.24592841139E-01 1.0000000 +1 0.24592841139E-01 1.0000000 P 4 - 1 9.0323058024 0.22738839085 - 2 7.5356419671 -0.35117975889 - 3 1.0521421998 0.25690085604 - 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7.0609770411 -0.66746645076E-01 - 3 2.1581835375 0.33978760942 - 4 1.0148541418 0.48523039273 - 5 0.44632672920 0.29682924018 +1 13.494505735 0.11571042371E-01 +2 7.0609770411 -0.66746645076E-01 +3 2.1581835375 0.33978760942 +4 1.0148541418 0.48523039273 +5 0.44632672920 0.29682924018 D 1 - 1 0.17500000000 1.0000000 +1 0.17500000000 1.0000000 D 1 - 1 0.50585085346E-01 1.0000000 +1 0.50585085346E-01 1.0000000 BISMUTH S 6 - 1 175.19632102 0.80278879028E-03 - 2 19.820147783 -0.14624461250 - 3 14.960110102 0.37435719885 - 4 6.7065785571 -0.68476017748 - 5 1.7391967524 0.90967322081 - 6 0.94504730591 0.38695797807 +1 175.19632102 0.80278879028E-03 +2 19.820147783 -0.14624461250 +3 14.960110102 0.37435719885 +4 6.7065785571 -0.68476017748 +5 1.7391967524 0.90967322081 +6 0.94504730591 0.38695797807 S 2 - 1 8.4636832909 -0.20037183144E-01 - 2 1.5317838545 0.31054408682 +1 8.4636832909 -0.20037183144E-01 +2 1.5317838545 0.31054408682 S 1 - 1 0.23405391503 1.0000000 +1 0.23405391503 1.0000000 S 1 - 1 0.90268814613E-01 1.0000000 +1 0.90268814613E-01 1.0000000 S 1 - 1 0.41577775054E-01 1.0000000 +1 0.41577775054E-01 1.0000000 P 4 - 1 10.672046293 0.14391258793 - 2 7.1992185915 -0.37994608603 - 3 1.5359697528 0.53268032065 - 4 0.72201275727 0.23037698678 +1 10.672046293 0.14391258793 +2 7.1992185915 -0.37994608603 +3 1.5359697528 0.53268032065 +4 0.72201275727 0.23037698678 P 1 - 1 2.8508661858 1.0000000 +1 2.8508661858 1.0000000 P 1 - 1 0.23769418731 1.0000000 +1 0.23769418731 1.0000000 P 1 - 1 0.78768140453E-01 1.0000000 +1 0.78768140453E-01 1.0000000 D 5 - 1 15.834273510 0.85062993231E-02 - 2 7.0956896087 -0.65954380016E-01 - 3 2.3363137007 0.33707163406 - 4 1.1208861366 0.49128719933 - 5 0.50309487376 0.29095930644 +1 15.834273510 0.85062993231E-02 +2 7.0956896087 -0.65954380016E-01 +3 2.3363137007 0.33707163406 +4 1.1208861366 0.49128719933 +5 0.50309487376 0.29095930644 D 1 - 1 0.20000000000 1.0000000 +1 0.20000000000 1.0000000 D 1 - 1 0.62256480090E-01 1.0000000 +1 0.62256480090E-01 1.0000000 POLONIUM S 6 - 1 278.13783916 0.91690497839E-03 - 2 19.659291105 -0.14713009283 - 3 15.016229647 0.38790413631 - 4 7.1149978720 -0.67059966298 - 5 1.7879214122 0.91212928327 - 6 0.94021655206 0.29153755200 +1 278.13783916 0.91690497839E-03 +2 19.659291105 -0.14713009283 +3 15.016229647 0.38790413631 +4 7.1149978720 -0.67059966298 +5 1.7879214122 0.91212928327 +6 0.94021655206 0.29153755200 S 2 - 1 8.7584161749 -0.21561417525E-01 - 2 1.6503945866 0.31638990001 +1 8.7584161749 -0.21561417525E-01 +2 1.6503945866 0.31638990001 S 1 - 1 0.26329582133 1.0000000 +1 0.26329582133 1.0000000 S 1 - 1 0.10190654304 1.0000000 +1 0.10190654304 1.0000000 S 1 - 1 0.36854928339E-01 1.0000000 +1 0.36854928339E-01 1.0000000 P 4 - 1 10.445945973 0.23631841405 - 2 8.0293101888 -0.45017818996 - 3 1.3588798023 0.44160334658 - 4 0.66829182929 0.14575285544 +1 10.445945973 0.23631841405 +2 8.0293101888 -0.45017818996 +3 1.3588798023 0.44160334658 +4 0.66829182929 0.14575285544 P 1 - 1 2.4460635387 1.0000000 +1 2.4460635387 1.0000000 P 1 - 1 0.27242942777 1.0000000 +1 0.27242942777 1.0000000 P 1 - 1 0.88796031338E-01 1.0000000 +1 0.88796031338E-01 1.0000000 P 1 - 1 0.24278917089E-01 1.0000000 +1 0.24278917089E-01 1.0000000 D 5 - 1 18.292670150 0.72030963652E-02 - 2 7.1695578539 -0.66160544754E-01 - 3 2.5029225180 0.34363449378 - 4 1.2115945443 0.50529101033 - 5 0.54713334240 0.28301155453 +1 18.292670150 0.72030963652E-02 +2 7.1695578539 -0.66160544754E-01 +3 2.5029225180 0.34363449378 +4 1.2115945443 0.50529101033 +5 0.54713334240 0.28301155453 D 1 - 1 0.21500000000 1.0000000 +1 0.21500000000 1.0000000 D 1 - 1 0.60680939679E-01 1.0000000 +1 0.60680939679E-01 1.0000000 ASTATINE S 6 - 1 303.23376176 0.63504969788E-03 - 2 20.289449240 -0.13823165350 - 3 15.383783126 0.38333193283 - 4 7.4702184232 -0.66837560338 - 5 1.8731608346 0.91545877992 - 6 0.97426847543 0.25559567998 +1 303.23376176 0.63504969788E-03 +2 20.289449240 -0.13823165350 +3 15.383783126 0.38333193283 +4 7.4702184232 -0.66837560338 +5 1.8731608346 0.91545877992 +6 0.97426847543 0.25559567998 S 2 - 1 8.9610112498 -0.23092977605E-01 - 2 1.7804284294 0.31690635939 +1 8.9610112498 -0.23092977605E-01 +2 1.7804284294 0.31690635939 S 1 - 1 0.29269461143 1.0000000 +1 0.29269461143 1.0000000 S 1 - 1 0.11395353119 1.0000000 +1 0.11395353119 1.0000000 S 1 - 1 0.42558321816E-01 1.0000000 +1 0.42558321816E-01 1.0000000 P 4 - 1 10.722023134 0.26194870008 - 2 8.4823338656 -0.46607228264 - 3 1.3474291294 0.42119853309 - 4 0.62824011467 0.10643224457 +1 10.722023134 0.26194870008 +2 8.4823338656 -0.46607228264 +3 1.3474291294 0.42119853309 +4 0.62824011467 0.10643224457 P 1 - 1 2.4814896839 1.0000000 +1 2.4814896839 1.0000000 P 1 - 1 0.31036518470 1.0000000 +1 0.31036518470 1.0000000 P 1 - 1 0.10144862043 1.0000000 +1 0.10144862043 1.0000000 P 1 - 1 0.26996558228E-01 1.0000000 +1 0.26996558228E-01 1.0000000 D 5 - 1 20.799819604 0.65227965381E-02 - 2 7.1664616770 -0.67780885217E-01 - 3 2.6934397048 0.33954991335 - 4 1.3175112423 0.50899559178 - 5 0.59997066293 0.27526771759 +1 20.799819604 0.65227965381E-02 +2 7.1664616770 -0.67780885217E-01 +3 2.6934397048 0.33954991335 +4 1.3175112423 0.50899559178 +5 0.59997066293 0.27526771759 D 1 - 1 0.23500000000 1.0000000 +1 0.23500000000 1.0000000 D 1 - 1 0.67929272623E-01 1.0000000 +1 0.67929272623E-01 1.0000000 RADON S 5 - 1 5187.7442468 0.16097034848E-03 - 2 768.14491207 0.10508214789E-02 - 3 159.35182065 0.27375438093E-02 - 4 21.863432724 -0.55045904905 - 5 18.388689978 0.78321373922 +1 5187.7442468 0.16097034848E-03 +2 768.14491207 0.10508214789E-02 +3 159.35182065 0.27375438093E-02 +4 21.863432724 -0.55045904905 +5 18.388689978 0.78321373922 S 2 - 1 24.816226448 -0.82636797204E-01 - 2 7.2923301677 1.0926256000 +1 24.816226448 -0.82636797204E-01 +2 7.2923301677 1.0926256000 S 1 - 1 2.0850437166 1.0000000 +1 2.0850437166 1.0000000 S 1 - 1 1.0915245945 1.0000000 +1 1.0915245945 1.0000000 S 1 - 1 0.34915708428 1.0000000 +1 0.34915708428 1.0000000 S 1 - 1 0.13648422952 1.0000000 +1 0.13648422952 1.0000000 S 1 - 1 0.46837581728E-01 1.0000000 -P 3 - 1 194.68918723 0.26265814046E-03 - 2 11.210013525 0.19952302621 - 3 7.5298316489 -0.45994479561 +1 0.46837581728E-01 1.0000000 P 4 - 1 9.0845000304 -0.23093917426 - 2 6.2631489717 0.39747614192 - 3 2.2545193734 0.83026693838 - 4 1.1180666918 0.51467013112 +1 9.0845000304 -0.23093917426 +2 6.2631489717 0.39747614192 +3 2.2545193734 0.83026693838 +4 1.1180666918 0.51467013112 +P 3 +1 194.68918723 0.26265814046E-03 +2 11.210013525 0.19952302621 +3 7.5298316489 -0.45994479561 P 1 - 1 0.47444492594 1.0000000 +1 0.47444492594 1.0000000 P 1 - 1 0.20172354616 1.0000000 +1 0.20172354616 1.0000000 P 1 - 1 0.79503144392E-01 1.0000000 +1 0.79503144392E-01 1.0000000 P 1 - 1 0.22264519316E-01 1.0000000 +1 0.22264519316E-01 1.0000000 D 6 - 1 75.302723665 0.73590238429E-03 - 2 17.965913830 0.89490827389E-02 - 3 7.3741298033 -0.76641663693E-01 - 4 3.2296258578 0.22975404602 - 5 1.7937840508 0.43991495311 - 6 0.94633319732 0.35259395198 +1 75.302723665 0.73590238429E-03 +2 17.965913830 0.89490827389E-02 +3 7.3741298033 -0.76641663693E-01 +4 3.2296258578 0.22975404602 +5 1.7937840508 0.43991495311 +6 0.94633319732 0.35259395198 D 1 - 1 0.46860482223 1.0000000 +1 0.46860482223 1.0000000 D 1 - 1 0.20000000000 1.0000000 +1 0.20000000000 1.0000000 D 1 - 1 0.68815941916E-01 1.0000000 +1 0.68815941916E-01 1.0000000 F 1 - 1 0.41806000000 1.0000000 +1 2.1000000 1.0000000 F 1 - 1 2.1000000000 1.0000000 - +1 0.4180600 1.0000000 +$END +$ECP +RB-ECP GEN 28 3 +1 ----- f-ul potential ----- + -12.3169000 2 3.8431140 +3 ----- s-f potential ----- + 89.5001980 2 5.0365510 + 0.4937610 2 1.9708490 + 12.3169000 2 3.8431140 +3 ----- p-f potential ----- + 58.5689740 2 4.2583410 + 0.4317910 2 1.4707090 + 12.3169000 2 3.8431140 +3 ----- d-f potential ----- + 26.2248980 2 3.0231270 + 0.9628390 2 0.6503830 + 12.3169000 2 3.8431140 +SR-ECP GEN 28 3 +1 ----- f-ul potential ----- + -15.8059920 2 4.6339750 +3 ----- s-f potential ----- + 135.4794300 2 7.4000740 + 17.5344630 2 3.6063790 + 15.8059920 2 4.6339750 +3 ----- p-f potential ----- + 88.3597090 2 6.4848680 + 15.3943720 2 3.2880530 + 15.8059920 2 4.6339750 +3 ----- d-f potential ----- + 29.8889870 2 4.6228410 + 6.6594140 2 2.2469040 + 15.8059920 2 4.6339750 +Y-ECP GEN 28 3 +2 ----- f-ul potential ----- + -19.12219811 2 6.5842120 + -2.43637543 2 3.2921060 +4 ----- s-f potential ----- + 135.15384412 2 7.4880494 + 15.55244130 2 3.7440247 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- p-f potential ----- + 87.78499167 2 6.4453772 + 11.56406599 2 3.2226886 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- d-f potential ----- + 29.70100072 2 4.6584472 + 5.53996847 2 2.3292236 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +ZR-ECP GEN 28 3 +2 ----- f-ul potential ----- + -21.09377605 2 7.5400000 + -3.08069427 2 3.7700000 +4 ----- s-f potential ----- + 150.26759106 2 8.2000000 + 18.97621650 2 4.0897278 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- p-f potential ----- + 99.62212372 2 7.1100000 + 14.16873329 2 3.5967980 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- d-f potential ----- + 35.04512355 2 5.3500000 + 6.11125948 2 2.4918215 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +NB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -22.92954996 2 8.4900000 + -3.66630986 2 4.2500000 +4 ----- s-f potential ----- + 165.17914349 2 8.9000000 + 21.99297437 2 4.4300000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- p-f potential ----- + 111.79441445 2 7.7700000 + 16.63348326 2 3.9600000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- d-f potential ----- + 38.11224880 2 6.0500000 + 8.03916727 2 2.8400000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +MO-ECP GEN 28 3 +2 ----- f-ul potential ----- + -24.80517707 2 9.4500000 + -4.15378155 2 4.7200000 +4 ----- s-f potential ----- + 180.10310850 2 9.7145938 + 24.99722791 2 4.6805004 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- p-f potential ----- + 123.77275231 2 8.1421366 + 19.53022800 2 4.6259863 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- d-f potential ----- + 48.37502229 2 6.6184148 + 8.89205274 2 3.2487516 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +TC-ECP GEN 28 3 +2 ----- f-ul potential ----- + -26.56244747 2 10.4000000 + -4.58568054 2 5.2000000 +4 ----- s-f potential ----- + 195.15916591 2 10.4223462 + 28.09260333 2 5.0365160 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- p-f potential ----- + 135.28456622 2 8.9504494 + 21.80650430 2 4.8544394 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- d-f potential ----- + 54.32972942 2 6.9456968 + 11.15506795 2 3.9705849 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +RU-ECP GEN 28 3 +2 ----- f-ul potential ----- + -28.34061627 2 11.3600000 + -4.94462923 2 5.6800000 +4 ----- s-f potential ----- + 209.82297122 2 11.1052693 + 30.65472642 2 5.4147454 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- p-f potential ----- + 146.33618228 2 9.7712707 + 24.12787723 2 5.0739908 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- d-f potential ----- + 67.51589667 2 7.6714231 + 9.87010415 2 4.1365647 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +RH-ECP GEN 28 3 +2 ----- f-ul potential ----- + -30.09345572 2 12.3100000 + -5.21848192 2 6.1600000 +4 ----- s-f potential ----- + 225.34775353 2 11.7200000 + 32.82318898 2 5.8200000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- p-f potential ----- + 158.70941159 2 10.4200000 + 26.44410049 2 5.4500000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- d-f potential ----- + 62.75862572 2 8.8200000 + 10.97871947 2 3.8700000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +PD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -31.92955431 2 13.2700000 + -5.39821694 2 6.6300000 +4 ----- s-f potential ----- + 240.22904033 2 12.4300000 + 35.17194347 2 6.1707594 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- p-f potential ----- + 170.41727605 2 11.0800000 + 28.47213287 2 5.8295541 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- d-f potential ----- + 69.01384488 2 9.5100000 + 11.75086158 2 4.1397811 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +AG-ECP GEN 28 3 +2 ----- f-ul potential ----- + -33.68992012 2 14.2200000 + -5.53112021 2 7.1100000 +4 ----- s-f potential ----- + 255.13936452 2 13.1300000 + 36.86612154 2 6.5100000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- p-f potential ----- + 182.18186871 2 11.7400000 + 30.35775148 2 6.2000000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- d-f potential ----- + 73.71926087 2 10.2100000 + 12.50211712 2 4.3800000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +CD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -35.47662555 2 15.1847957 + -5.61767685 2 7.5923978 +4 ----- s-f potential ----- + 270.00948324 2 13.8358689 + 38.76730798 2 6.8572704 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- p-f potential ----- + 193.82962939 2 12.4049710 + 31.89652523 2 6.5677995 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- d-f potential ----- + 79.19364700 2 10.8969253 + 13.23082674 2 4.6411649 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +IN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -13.72807800 2 12.53905600 + -18.20686600 2 12.55256100 +4 ----- s-f potential ----- + 281.12235000 2 15.39282200 + 61.90147000 2 8.05586400 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- p-f potential ----- + 67.46215400 2 13.92867200 + 134.94925000 2 13.34723400 + 14.74614000 2 7.61413200 + 29.63926200 2 7.31836500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- d-f potential ----- + 35.49325400 2 14.03471500 + 53.17877300 2 14.51161600 + 9.17728100 2 5.55055000 + 12.39241000 2 5.05941500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +SN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -12.57633300 2 12.28234800 + -16.59594400 2 12.27215000 +4 ----- s-f potential ----- + 279.98868200 2 17.42041400 + 62.37781000 2 7.63115500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- p-f potential ----- + 66.16252300 2 16.13102400 + 132.17439600 2 15.62807700 + 16.33941700 2 7.32560800 + 32.48895900 2 6.94251900 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- d-f potential ----- + 36.38744100 2 15.51497600 + 54.50784100 2 15.18816000 + 8.69682300 2 5.45602400 + 12.84020800 2 5.36310500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +SB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.36680100 2 14.44497800 + -20.29613800 2 14.44929500 +4 ----- s-f potential ----- + 281.07158100 2 16.33086500 + 61.71660400 2 8.55654200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- p-f potential ----- + 67.45738000 2 14.47033700 + 134.93350300 2 13.81619400 + 14.71634400 2 8.42492400 + 29.51851200 2 8.09272800 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- d-f potential ----- + 35.44781500 2 14.88633100 + 53.14346600 2 15.14631900 + 9.17922300 2 5.90826700 + 13.24025300 2 5.59432200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +TE-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.74545000 2 15.20616800 + -20.74244800 2 15.20170200 +4 ----- s-f potential ----- + 281.04584300 2 16.81447300 + 61.62065600 2 8.79352600 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- p-f potential ----- + 67.44946400 2 14.87780100 + 134.90430400 2 14.26973100 + 14.68954700 2 8.72443500 + 29.41506300 2 8.29151500 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- d-f potential ----- + 35.43205700 2 15.20500800 + 53.13568700 2 15.22584800 + 9.06980200 2 6.07176900 + 13.12230400 2 5.80476000 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +I-ECP GEN 28 3 +4 ----- f-ul potential ----- + -21.84204000 2 19.45860900 + -28.46819100 2 19.34926000 + -0.24371300 2 4.82376700 + -0.32080400 2 4.88431500 +7 ----- s-f potential ----- + 49.99429300 2 40.01583500 + 281.02531700 2 17.42974700 + 61.57332600 2 9.00548400 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +8 ----- p-f potential ----- + 67.44284100 2 15.35546600 + 134.88113700 2 14.97183300 + 14.67505100 2 8.96016400 + 29.37566600 2 8.25909600 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +10 ----- d-f potential ----- + 35.43952900 2 15.06890800 + 53.17605700 2 14.55532200 + 9.06719500 2 6.71864700 + 13.20693700 2 6.45639300 + 0.08933500 2 1.19177900 + 0.05238000 2 1.29115700 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +XE-ECP GEN 28 3 +4 ----- f-ul potential ----- + -23.08929500 2 20.88155700 + -30.07447500 2 20.78344300 + -0.28822700 2 5.25338900 + -0.38692400 2 5.36118800 +7 ----- s-f potential ----- + 49.99796200 2 40.00518400 + 281.01330300 2 17.81221400 + 61.53825500 2 9.30415000 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +8 ----- p-f potential ----- + 67.43914200 2 15.70177200 + 134.87471100 2 15.25860800 + 14.66330000 2 9.29218400 + 29.35473000 2 8.55900300 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +10 ----- d-f potential ----- + 35.43690800 2 15.18560000 + 53.19577200 2 14.28450000 + 9.04623200 2 7.12188900 + 13.22368100 2 6.99196300 + 0.08485300 2 0.62394600 + 0.04415500 2 0.64728400 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +CS-ECP GEN 46 3 +1 ----- f-ul potential ----- + -28.8843090 2 3.1232690 +3 ----- s-f potential ----- + 84.5477300 2 4.0797500 + 16.6541730 2 2.4174060 + 28.8843090 2 3.1232690 +3 ----- p-f potential ----- + 157.0490590 2 5.5140800 + 26.4233070 2 2.1603160 + 28.8843090 2 3.1232690 +3 ----- d-f potential ----- + 13.1727530 2 1.8074100 + 3.3428330 2 0.8581820 + 28.8843090 2 3.1232690 +BA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -33.4731740 2 3.5894650 +3 ----- s-f potential ----- + 427.8458160 2 9.5269860 + 204.4175300 2 4.4875100 + 33.4731740 2 3.5894650 +3 ----- p-f potential ----- + 293.6058640 2 8.3159300 + 294.1933160 2 4.2922170 + 33.4731740 2 3.5894650 +3 ----- d-f potential ----- + 112.5504020 2 5.9161080 + 181.7826210 2 2.8748420 + 33.4731740 2 3.5894650 +LA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -36.0100160 2 4.0286000 +3 ----- s-f potential ----- + 91.9321770 2 3.3099000 + -3.7887640 2 1.6550000 + 36.0100160 2 4.0286000 +3 ----- p-f potential ----- + 63.7594860 2 2.8368000 + -0.6479580 2 1.4184000 + 36.0100160 2 4.0286000 +3 ----- d-f potential ----- + 36.1161730 2 2.0213000 + 0.2191140 2 1.0107000 + 36.0100160 2 4.0286000 +HF-ECP GEN 60 3 +1 ----- f-ul potential ----- + 10.04672251 2 1.78576984 +3 ----- s-f potential ----- + 1499.28471073 2 14.76995900 + 40.28210136 2 7.38497940 + -10.04672251 2 1.78576984 +3 ----- p-f potential ----- + 397.73300533 2 9.84948950 + 19.31640586 2 4.92474450 + -10.04672251 2 1.78576984 +3 ----- d-f potential ----- + 101.32980526 2 6.09675640 + 5.87343821 2 3.04837820 + -10.04672251 2 1.78576984 +TA-ECP GEN 60 3 +1 ----- f-ul potential ----- + 12.01796094 2 2.01788111 +3 ----- s-f potential ----- + 1345.88064703 2 14.54640770 + 36.76680620 2 7.27320380 + -12.01796094 2 2.01788111 +3 ----- p-f potential ----- + 378.42530145 2 9.93556529 + 22.29309086 2 4.96778243 + -12.01796094 2 2.01788111 +3 ----- d-f potential ----- + 104.88395571 2 6.34737691 + 8.75584805 2 3.17368846 + -12.01796094 2 2.01788111 +W-ECP GEN 60 3 +1 ----- f-ul potential ----- + 14.15257947 2 2.25888846 +3 ----- s-f potential ----- + 1192.39588226 2 14.32285640 + 32.52293315 2 7.16142810 + -14.15257947 2 2.25888846 +3 ----- p-f potential ----- + 359.03196711 2 10.02164110 + 24.03038019 2 5.01082040 + -14.15257947 2 2.25888846 +3 ----- d-f potential ----- + 108.30134897 2 6.59799743 + 10.98252827 2 3.29899871 + -14.15257947 2 2.25888846 +RE-ECP GEN 60 3 +1 ----- f-ul potential ----- + 16.44985227 2 2.50865059 +3 ----- s-f potential ----- + 1038.95157226 2 14.09930510 + 29.56173830 2 7.04965250 + -16.44985227 2 2.50865059 +3 ----- p-f potential ----- + 339.54350965 2 10.10771690 + 24.91369646 2 5.05385830 + -16.44985227 2 2.50865059 +3 ----- d-f potential ----- + 111.69965275 2 6.84861794 + 12.62432927 2 3.42430897 + -16.44985227 2 2.50865059 +OS-ECP GEN 60 3 +1 ----- f-ul potential ----- + 18.90945701 2 2.76707510 +3 ----- s-f potential ----- + 885.40571914 2 13.87575390 + 25.96704014 2 6.93787690 + -18.90945701 2 2.76707510 +3 ----- p-f potential ----- + 320.08390185 2 10.19379260 + 26.14876493 2 5.09689620 + -18.90945701 2 2.76707510 +3 ----- d-f potential ----- + 115.04484313 2 7.09923846 + 13.62257457 2 3.54961923 + -18.90945701 2 2.76707510 +IR-ECP GEN 60 3 +1 ----- f-ul potential ----- + 21.53103107 2 3.03407192 +3 ----- s-f potential ----- + 732.26919978 2 13.65220260 + 26.48472087 2 6.82610130 + -21.53103107 2 3.03407192 +3 ----- p-f potential ----- + 299.48947357 2 10.27986840 + 26.46623354 2 5.13993410 + -21.53103107 2 3.03407192 +3 ----- d-f potential ----- + 124.45759451 2 7.34985897 + 14.03599518 2 3.67492949 + -21.53103107 2 3.03407192 +PT-ECP GEN 60 3 +1 ----- f-ul potential ----- + 24.31437573 2 3.30956857 +3 ----- s-f potential ----- + 579.22386092 2 13.42865130 + 29.66949062 2 6.71432560 + -24.31437573 2 3.30956857 +3 ----- p-f potential ----- + 280.86077422 2 10.36594420 + 26.74538204 2 5.18297210 + -24.31437573 2 3.30956857 +3 ----- d-f potential ----- + 120.39644429 2 7.60047949 + 15.81092058 2 3.80023974 + -24.31437573 2 3.30956857 +AU-ECP GEN 60 3 +2 ----- f-ul potential ----- + 30.49008890 2 4.78982000 + 5.17107381 2 2.39491000 +4 ----- s-f potential ----- + 426.84667920 2 13.20510000 + 37.00708285 2 6.60255000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- p-f potential ----- + 261.19958038 2 10.45202000 + 26.96249604 2 5.22601000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- d-f potential ----- + 124.79066561 2 7.85110000 + 16.30072573 2 3.92555000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +HG-ECP GEN 60 3 +1 ----- f-ul potential ----- + 30.36499643 2 3.88579112 +3 ----- s-f potential ----- + 275.73721174 2 12.98154870 + 49.08921249 2 6.49077440 + -30.36499643 2 3.88579112 +3 ----- p-f potential ----- + 241.54007398 2 10.53809580 + 27.39659081 2 5.26904790 + -30.36499643 2 3.88579112 +3 ----- d-f potential ----- + 127.86700761 2 8.10172051 + 16.60831151 2 4.05086026 + -30.36499643 2 3.88579112 +TL-ECP GEN 60 3 +4 ----- f-ul potential ----- + 15.82548800 2 5.62639900 + 21.10402100 2 5.54895200 + 2.91512700 2 2.87494600 + 3.89690300 2 2.82145100 +6 ----- s-f potential ----- + 281.28466300 2 12.16780500 + 62.43425100 2 8.29490900 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- p-f potential ----- + 4.63340800 2 7.15149200 + 9.34175600 2 5.17286500 + 72.29925300 2 9.89107200 + 144.55803700 2 9.00339100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- d-f potential ----- + 35.94303900 2 7.13021800 + 53.90959300 2 6.92690600 + 10.38193900 2 5.41757000 + 15.58382200 2 5.13868100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +PB-ECP GEN 60 3 +2 ----- f-ul potential ----- + 12.20989200 2 3.88751200 + 16.19029100 2 3.81196300 +4 ----- s-f potential ----- + 281.28549900 2 12.29630300 + 62.52021700 2 8.63263400 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- p-f potential ----- + 72.27689700 2 10.24179000 + 144.59108300 2 8.92417600 + 4.75869300 2 6.58134200 + 9.94062100 2 6.25540300 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- d-f potential ----- + 35.84850700 2 7.75433600 + 53.72434200 2 7.72028100 + 10.11525600 2 4.97026400 + 14.83373100 2 4.56378900 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +BI-ECP GEN 60 3 +2 ----- f-ul potential ----- + 13.71338300 2 4.21454600 + 18.19430800 2 4.13340000 +4 ----- s-f potential ----- + 283.26422700 2 13.04309000 + 62.47195900 2 8.22168200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- p-f potential ----- + 72.00149900 2 10.46777700 + 144.00227700 2 9.11890100 + 5.00794500 2 6.75479100 + 9.99155000 2 6.25259200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- d-f potential ----- + 36.39625900 2 8.08147400 + 54.59766400 2 7.89059500 + 9.98429400 2 4.95555600 + 14.98148500 2 4.70455900 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +PO-ECP GEN 60 3 +4 ----- f-ul potential ----- + 17.42829500 2 5.01327000 + 23.38035300 2 4.98464000 + 0.16339200 2 1.32676000 + 0.32456600 2 1.52875800 +6 ----- s-f potential ----- + 283.24470600 2 13.27722700 + 62.39646100 2 8.39951800 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- p-f potential ----- + 71.99171600 2 10.66568200 + 143.97187100 2 9.28375300 + 4.94961500 2 6.87274900 + 9.74049900 2 6.32615000 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- d-f potential ----- + 36.37838300 2 8.21486600 + 54.56271500 2 8.00869600 + 9.88949900 2 5.05522700 + 14.69387700 2 4.78255300 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +AT-ECP GEN 60 3 +4 ----- f-ul potential ----- + 19.87019800 2 5.81216300 + 26.41645200 2 5.75371500 + 0.99497000 2 2.51347200 + 1.49070100 2 2.53626100 +7 ----- s-f potential ----- + 49.95715800 2 30.20083200 + 283.21037100 2 13.61230600 + 62.28105200 2 8.52934000 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- p-f potential ----- + 71.98237100 2 10.85406500 + 143.90353200 2 9.46822900 + 4.87175900 2 7.03111400 + 8.98305900 2 6.14385800 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- d-f potential ----- + 36.36323700 2 8.31351500 + 54.54897000 2 7.99896500 + 9.77628500 2 5.17996600 + 14.26475500 2 4.94222600 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +RN-ECP GEN 60 3 +4 ----- f-ul potential ----- + 21.79729000 2 6.34857100 + 28.94680500 2 6.29594900 + 1.44736500 2 2.88211800 + 2.17796400 2 2.90804800 +7 ----- s-f potential ----- + 49.96555100 2 30.15124200 + 283.07000000 2 14.52124100 + 62.00287000 2 8.05203800 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- p-f potential ----- + 71.96911900 2 11.00994200 + 143.86055900 2 9.61762500 + 4.71476100 2 7.33600800 + 9.01306500 2 6.40625300 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- d-f potential ----- + 36.36836500 2 8.36922000 + 54.55176100 2 8.11697500 + 9.63448700 2 5.35365600 + 14.38790200 2 5.09721200 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +$END diff --git a/data/basis/def2-tzvp b/data/basis/def2-tzvp index 95258f80..0222f606 100644 --- a/data/basis/def2-tzvp +++ b/data/basis/def2-tzvp @@ -1,3021 +1,5030 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: def2-TZVP +! Description: def2-TZVP +! Role: orbital +! Version: 1 (Data from Turbomole 7.3) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN S 3 - 1 34.0613410 0.60251978E-02 - 2 5.1235746 0.45021094E-01 - 3 1.1646626 0.20189726 +1 34.0613410 0.60251978E-02 +2 5.1235746 0.45021094E-01 +3 1.1646626 0.20189726 S 1 - 1 0.32723041 1.0000000 +1 0.32723041 1.0000000 S 1 - 1 0.10307241 1.0000000 +1 0.10307241 1.0000000 P 1 - 1 0.8000000 1.0000000 +1 0.8000000 1.0000000 HELIUM S 3 - 1 98.078321616 0.75803064967E-02 - 2 14.764404247 0.54848620937E-01 - 3 3.3185831473 0.22074382186 +1 98.078321616 0.75803064967E-02 +2 14.764404247 0.54848620937E-01 +3 3.3185831473 0.22074382186 S 1 - 1 0.87413869551 1.0000000 +1 0.87413869551 1.0000000 S 1 - 1 0.24459897208 1.0000000 +1 0.24459897208 1.0000000 P 1 - 1 1.0000000 1.0000000 +1 1.0000000 1.0000000 LITHIUM S 6 - 1 6269.2628010 0.20540968826E-03 - 2 940.31612431 0.15916554089E-02 - 3 214.22107528 0.82869829707E-02 - 4 60.759840184 0.33856374249E-01 - 5 19.915152032 0.11103225876 - 6 7.3171509797 0.27449383329 +1 6269.2628010 0.20540968826E-03 +2 940.31612431 0.15916554089E-02 +3 214.22107528 0.82869829707E-02 +4 60.759840184 0.33856374249E-01 +5 19.915152032 0.11103225876 +6 7.3171509797 0.27449383329 S 2 - 1 2.9724674216 0.23792456411 - 2 1.2639852314 0.30765411924 +1 2.9724674216 0.23792456411 +2 1.2639852314 0.30765411924 S 1 - 1 0.51427489953 1.0000000 +1 0.51427489953 1.0000000 S 1 - 1 0.77030885901E-01 1.0000000 +1 0.77030885901E-01 1.0000000 S 1 - 1 0.28938896433E-01 1.0000000 +1 0.28938896433E-01 1.0000000 P 1 - 1 0.4000000 1.0000000 +1 3.3270000 1.0000000 P 1 - 1 0.0600000 1.0000000 +1 0.4000000 1.0000000 P 1 - 1 3.3270000 1.0000000 +1 0.0600000 1.0000000 BERYLLIUM S 6 - 1 4700.2365626 0.23584389316E-03 - 2 704.82845622 0.18243791019E-02 - 3 160.43110478 0.93966148224E-02 - 4 45.425347336 0.36908924159E-01 - 5 14.798334125 0.10897561281 - 6 5.3512452537 0.21694284551 +1 4700.2365626 0.23584389316E-03 +2 704.82845622 0.18243791019E-02 +3 160.43110478 0.93966148224E-02 +4 45.425347336 0.36908924159E-01 +5 14.798334125 0.10897561281 +6 5.3512452537 0.21694284551 S 2 - 1 2.1542044819 0.44695408857 - 2 0.93363744400 0.20866985771 +1 2.1542044819 0.44695408857 +2 0.93363744400 0.20866985771 S 1 - 1 0.18791432989 1.0000000 +1 0.18791432989 1.0000000 S 1 - 1 0.74648267947E-01 1.0000000 +1 0.74648267947E-01 1.0000000 S 1 - 1 0.32650484598E-01 1.0000000 +1 0.32650484598E-01 1.0000000 P 2 - 1 0.71695694366 -0.16877854032 - 2 0.19541932860 -0.51403419628 +1 0.71695694366 -0.16877854032 +2 0.19541932860 -0.51403419628 P 1 - 1 3.6316917145 1.0000000 +1 3.6316917145 -.29033998305E-01 P 1 - 1 0.60515465890E-01 1.0000000 +1 0.60515465890E-01 1.0000000 D 1 - 1 0.1800000 1.0000000 +1 0.1800000 1.0000000 BORON S 6 - 1 8564.8660687 0.22837198155E-03 - 2 1284.1516263 0.17682576447E-02 - 3 292.27871604 0.91407080516E-02 - 4 82.775469176 0.36342638989E-01 - 5 27.017939269 0.11063458441 - 6 9.8149619660 0.23367344321 +1 8564.8660687 0.22837198155E-03 +2 1284.1516263 0.17682576447E-02 +3 292.27871604 0.91407080516E-02 +4 82.775469176 0.36342638989E-01 +5 27.017939269 0.11063458441 +6 9.8149619660 0.23367344321 S 2 - 1 3.9318559059 0.41818777978 - 2 1.6595599712 0.22325473798 +1 3.9318559059 0.41818777978 +2 1.6595599712 0.22325473798 S 1 - 1 0.35762965239 1.0000000 +1 0.35762965239 1.0000000 S 1 - 1 0.14246277496 1.0000000 +1 0.14246277496 1.0000000 S 1 - 1 0.60560594768E-01 1.0000000 +1 0.60560594768E-01 1.0000000 P 4 - 1 22.453875803 0.50265575179E-02 - 2 5.1045058330 0.32801738965E-01 - 3 1.4986081344 0.13151230768 - 4 0.50927831315 0.33197167769 +1 22.453875803 0.50265575179E-02 +2 5.1045058330 0.32801738965E-01 +3 1.4986081344 0.13151230768 +4 0.50927831315 0.33197167769 P 1 - 1 0.18147077798 1.0000000 +1 0.18147077798 .47314319570 P 1 - 1 0.64621893904E-01 1.0000000 +1 0.64621893904E-01 .25802783943 D 1 - 1 0.66100000 1.0000000 +1 0.66100000 1.0000000 D 1 - 1 0.19900000 1.0000000 +1 0.19900000 1.0000000 F 1 - 1 0.49000000 1.0000000 +1 0.49000000 1.0000000 CARBON S 6 - 1 13575.3496820 0.22245814352E-03 - 2 2035.2333680 0.17232738252E-02 - 3 463.22562359 0.89255715314E-02 - 4 131.20019598 0.35727984502E-01 - 5 42.853015891 0.11076259931 - 6 15.584185766 0.24295627626 +1 13575.3496820 0.22245814352E-03 +2 2035.2333680 0.17232738252E-02 +3 463.22562359 0.89255715314E-02 +4 131.20019598 0.35727984502E-01 +5 42.853015891 0.11076259931 +6 15.584185766 0.24295627626 S 2 - 1 6.2067138508 0.41440263448 - 2 2.5764896527 0.23744968655 +1 6.2067138508 0.41440263448 +2 2.5764896527 0.23744968655 S 1 - 1 0.57696339419 1.0000000 +1 0.57696339419 1.0000000 S 1 - 1 0.22972831358 1.0000000 +1 0.22972831358 1.0000000 S 1 - 1 0.95164440028E-01 1.0000000 +1 0.95164440028E-01 1.0000000 P 4 - 1 34.697232244 0.53333657805E-02 - 2 7.9582622826 0.35864109092E-01 - 3 2.3780826883 0.14215873329 - 4 0.81433208183 0.34270471845 +1 34.697232244 0.53333657805E-02 +2 7.9582622826 0.35864109092E-01 +3 2.3780826883 0.14215873329 +4 0.81433208183 0.34270471845 P 1 - 1 0.28887547253 1.0000000 +1 0.28887547253 .46445822433 P 1 - 1 0.10056823671 1.0000000 +1 0.10056823671 .24955789874 D 1 - 1 1.09700000 1.0000000 +1 1.09700000 1.0000000 D 1 - 1 0.31800000 1.0000000 +1 0.31800000 1.0000000 F 1 - 1 0.76100000 1.0000000 +1 0.76100000 1.0000000 NITROGEN S 6 - 1 19730.8006470 0.21887984991E-03 - 2 2957.8958745 0.16960708803E-02 - 3 673.22133595 0.87954603538E-02 - 4 190.68249494 0.35359382605E-01 - 5 62.295441898 0.11095789217 - 6 22.654161182 0.24982972552 +1 19730.8006470 0.21887984991E-03 +2 2957.8958745 0.16960708803E-02 +3 673.22133595 0.87954603538E-02 +4 190.68249494 0.35359382605E-01 +5 62.295441898 0.11095789217 +6 22.654161182 0.24982972552 S 2 - 1 8.9791477428 0.40623896148 - 2 3.6863002370 0.24338217176 +1 8.9791477428 0.40623896148 +2 3.6863002370 0.24338217176 S 1 - 1 0.84660076805 1.0000000 +1 0.84660076805 1.0000000 S 1 - 1 0.33647133771 1.0000000 +1 0.33647133771 1.0000000 S 1 - 1 0.13647653675 1.0000000 +1 0.13647653675 1.0000000 P 4 - 1 49.200380510 0.55552416751E-02 - 2 11.346790537 0.38052379723E-01 - 3 3.4273972411 0.14953671029 - 4 1.1785525134 0.34949305230 +1 49.200380510 0.55552416751E-02 +2 11.346790537 0.38052379723E-01 +3 3.4273972411 0.14953671029 +4 1.1785525134 0.34949305230 P 1 - 1 0.41642204972 1.0000000 +1 0.41642204972 .45843153697 P 1 - 1 0.14260826011 1.0000000 +1 0.14260826011 .24428771672 D 1 - 1 1.65400000 1.0000000 +1 1.65400000 1.0000000 D 1 - 1 0.46900000 1.0000000 +1 0.46900000 1.0000000 F 1 - 1 1.09300000 1.0000000 +1 1.09300000 1.0000000 OXYGEN S 6 - 1 27032.3826310 0.21726302465E-03 - 2 4052.3871392 0.16838662199E-02 - 3 922.32722710 0.87395616265E-02 - 4 261.24070989 0.35239968808E-01 - 5 85.354641351 0.11153519115 - 6 31.035035245 0.25588953961 +1 27032.3826310 0.21726302465E-03 +2 4052.3871392 0.16838662199E-02 +3 922.32722710 0.87395616265E-02 +4 261.24070989 0.35239968808E-01 +5 85.354641351 0.11153519115 +6 31.035035245 0.25588953961 S 2 - 1 12.260860728 0.39768730901 - 2 4.9987076005 0.24627849430 +1 12.260860728 0.39768730901 +2 4.9987076005 0.24627849430 S 1 - 1 1.1703108158 1.0000000 +1 1.1703108158 1.0000000 S 1 - 1 0.46474740994 1.0000000 +1 0.46474740994 1.0000000 S 1 - 1 0.18504536357 1.0000000 +1 0.18504536357 1.0000000 P 4 - 1 63.274954801 0.60685103418E-02 - 2 14.627049379 0.41912575824E-01 - 3 4.4501223456 0.16153841088 - 4 1.5275799647 0.35706951311 +1 63.274954801 0.60685103418E-02 +2 14.627049379 0.41912575824E-01 +3 4.4501223456 0.16153841088 +4 1.5275799647 0.35706951311 P 1 - 1 0.52935117943 1.0000000 +1 0.52935117943 .44794207502 P 1 - 1 0.17478421270 1.0000000 +1 0.17478421270 .24446069663 D 1 - 1 2.31400000 1.0000000 +1 2.31400000 1.0000000 D 1 - 1 0.64500000 1.0000000 +1 0.64500000 1.0000000 F 1 - 1 1.42800000 1.0000000 +1 1.42800000 1.0000000 FLUORINE S 6 - 1 35479.1004410 0.21545014888E-03 - 2 5318.4728983 0.16700686527E-02 - 3 1210.4810975 0.86733211476E-02 - 4 342.85518140 0.35049933175E-01 - 5 112.01943181 0.11165320133 - 6 40.714740248 0.25988506647 +1 35479.1004410 0.21545014888E-03 +2 5318.4728983 0.16700686527E-02 +3 1210.4810975 0.86733211476E-02 +4 342.85518140 0.35049933175E-01 +5 112.01943181 0.11165320133 +6 40.714740248 0.25988506647 S 2 - 1 16.039678111 0.39422966880 - 2 6.5038186740 0.24998238551 +1 16.039678111 0.39422966880 +2 6.5038186740 0.24998238551 S 1 - 1 1.5440477509 1.0000000 +1 1.5440477509 1.0000000 S 1 - 1 0.61223452862 1.0000000 +1 0.61223452862 1.0000000 S 1 - 1 0.24027979698 1.0000000 +1 0.24027979698 1.0000000 P 4 - 1 80.233900483 0.63685999134E-02 - 2 18.594010743 0.44303143530E-01 - 3 5.6867902653 0.16867248708 - 4 1.9511006294 0.36166346255 +1 80.233900483 0.63685999134E-02 +2 18.594010743 0.44303143530E-01 +3 5.6867902653 0.16867248708 +4 1.9511006294 0.36166346255 P 1 - 1 0.66970211298 1.0000000 +1 0.66970211298 .44202901491 P 1 - 1 0.21651300410 1.0000000 +1 0.21651300410 .24319875730 D 1 - 1 3.10700000 1.0000000 +1 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0.65569234163E-02 +2 23.176124101 0.45888009138E-01 +3 7.1163945872 0.17331287812 +4 2.4418711435 0.36475267512 P 1 - 1 0.83389605766 1.0000000 +1 0.83389605766 .43831075171 P 1 - 1 0.26607311301 1.0000000 +1 0.26607311301 .24160029835 D 1 - 1 4.01400000 1.0000000 +1 4.01400000 1.0000000 D 1 - 1 1.09600000 1.0000000 +1 1.09600000 1.0000000 F 1 - 1 2.54400000 1.0000000 +1 2.54400000 1.0000000 SODIUM S 7 - 1 26041.1099270 0.61806342811E-03 - 2 3906.1268548 0.47748604414E-02 - 3 888.97454993 0.24471684829E-01 - 4 251.45497961 0.94755394977E-01 - 5 81.650143512 0.26867496920 - 6 28.904158401 0.47925475440 - 7 10.625782932 0.33248591469 +1 26041.1099270 0.61806342811E-03 +2 3906.1268548 0.47748604414E-02 +3 888.97454993 0.24471684829E-01 +4 251.45497961 0.94755394977E-01 +5 81.650143512 0.26867496920 +6 28.904158401 0.47925475440 +7 10.625782932 0.33248591469 S 3 - 1 53.769410179 0.19527731872E-01 - 2 16.308243025 0.92648010794E-01 - 3 2.3730384125 -0.39938670172 +1 53.769410179 0.19527731872E-01 +2 16.308243025 0.92648010794E-01 +3 2.3730384125 -0.39938670172 S 2 - 1 0.95730772603 1.6428595391 - 2 0.40806460959 0.55692596966 +1 0.95730772603 1.6428595391 +2 0.40806460959 0.55692596966 S 1 - 1 0.49967582329E-01 1.0000000 +1 0.49967582329E-01 1.0000000 S 1 - 1 0.19268616250E-01 1.0000000 +1 0.19268616250E-01 1.0000000 P 5 - 1 138.07979989 0.57951891929E-02 - 2 32.232700393 0.41620846251E-01 - 3 9.9816075360 0.16281916885 - 4 3.4822033928 0.36011784647 - 5 1.2299134620 0.44858979889 +1 138.07979989 0.57951891929E-02 +2 32.232700393 0.41620846251E-01 +3 9.9816075360 0.16281916885 +4 3.4822033928 0.36011784647 +5 1.2299134620 0.44858979889 P 1 - 1 0.41743959423 1.0000000 +1 0.41743959423 .23040759559 P 1 - 1 0.0300000 1.0000000 +1 0.0910000 1.0000000 P 1 - 1 0.0910000 1.0000000 +1 0.0300000 1.0000000 D 1 - 1 2.6090000 1.0000000 +1 2.6090000 1.0000000 D 1 - 1 0.4300000 1.0000000 +1 0.4300000 1.0000000 D 1 - 1 0.1000000 1.0000000 +1 0.1000000 1.0000000 MAGNESIUM S 7 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13.120503032 0.15740129476 - 4 4.6257503609 0.35919094128 - 5 1.6695211016 0.45533379310 +1 179.87189612 0.53799549018E-02 +2 42.120069376 0.39318014098E-01 +3 13.120503032 0.15740129476 +4 4.6257503609 0.35919094128 +5 1.6695211016 0.45533379310 P 1 - 1 0.58551012105 1.0000000 +1 0.58551012105 .21986432910 P 1 - 1 0.18914796195 1.0000000 +1 0.18914796195 1.0000000 P 1 - 1 0.53768755187E-01 1.0000000 +1 0.53768755187E-01 1.0000000 D 1 - 1 3.4440000 1.0000000 +1 3.4440000 1.0000000 D 1 - 1 0.2900000 1.0000000 +1 0.2900000 1.0000000 D 1 - 1 0.0700000 1.0000000 +1 0.0700000 1.0000000 ALUMINUM S 7 - 1 37792.5507720 0.57047888709E-03 - 2 5668.0682165 0.44093016538E-02 - 3 1289.8582841 0.22630967411E-01 - 4 364.86596028 0.88025644295E-01 - 5 118.57631515 0.25223701612 - 6 42.024867605 0.45960547169 - 7 15.499501629 0.33277886014 +1 37792.5507720 0.57047888709E-03 +2 5668.0682165 0.44093016538E-02 +3 1289.8582841 0.22630967411E-01 +4 364.86596028 0.88025644295E-01 +5 118.57631515 0.25223701612 +6 42.024867605 0.45960547169 +7 15.499501629 0.33277886014 S 3 - 1 75.208026598 0.19250560190E-01 - 2 23.031408972 0.87906743952E-01 - 3 3.6348797649 -0.34246704535 +1 75.208026598 0.19250560190E-01 +2 23.031408972 0.87906743952E-01 +3 3.6348797649 -0.34246704535 S 2 - 1 1.6065049957 1.5106266058 - 2 0.76103394581 0.58071016470 +1 1.6065049957 1.5106266058 +2 0.76103394581 0.58071016470 S 1 - 1 0.16556708849 1.0000000 +1 0.16556708849 1.0000000 S 1 - 1 0.60041577113E-01 1.0000000 +1 0.60041577113E-01 1.0000000 P 5 - 1 452.52303192 0.23110812466E-02 - 2 107.08195049 0.18568641823E-01 - 3 34.131021255 0.87216237035E-01 - 4 12.587037428 0.26902101523 - 5 4.9811919704 0.52128324272 +1 452.52303192 0.23110812466E-02 +2 107.08195049 0.18568641823E-01 +3 34.131021255 0.87216237035E-01 +4 12.587037428 0.26902101523 +5 4.9811919704 0.52128324272 P 1 - 1 2.0070350900 1.0000000 +1 2.0070350900 .60271687494 P 1 - 1 0.80083714374 1.0000000 +1 0.80083714374 1.0000000 P 1 - 1 0.20178927472 1.0000000 +1 0.20178927472 1.0000000 P 1 - 1 0.57895550392E-01 1.0000000 +1 0.57895550392E-01 1.0000000 D 2 - 1 1.57000000 0.20000000 - 2 0.333000000 1.00000000 +1 1.57000000 0.20000000 +2 0.333000000 1.00000000 D 1 - 1 0.111000000 1.0000000 +1 0.111000000 1.0000000 F 1 - 1 0.244000000 1.0000000 +1 0.244000000 1.0000000 SILICON S 7 - 1 44773.3580780 0.55914765868E-03 - 2 6717.1992104 0.43206040189E-02 - 3 1528.8960325 0.22187096460E-01 - 4 432.54746585 0.86489249116E-01 - 5 140.61505226 0.24939889716 - 6 49.857636724 0.46017197366 - 7 18.434974885 0.34250236575 +1 44773.3580780 0.55914765868E-03 +2 6717.1992104 0.43206040189E-02 +3 1528.8960325 0.22187096460E-01 +4 432.54746585 0.86489249116E-01 +5 140.61505226 0.24939889716 +6 49.857636724 0.46017197366 +7 18.434974885 0.34250236575 S 3 - 1 86.533886111 0.21300063007E-01 - 2 26.624606846 0.94676139318E-01 - 3 4.4953057159 -0.32616264859 +1 86.533886111 0.21300063007E-01 +2 26.624606846 0.94676139318E-01 +3 4.4953057159 -0.32616264859 S 2 - 1 2.1035045710 1.3980803850 - 2 1.0106094922 0.63865786699 +1 2.1035045710 1.3980803850 +2 1.0106094922 0.63865786699 S 1 - 1 0.23701751489 1.0000000 +1 0.23701751489 1.0000000 S 1 - 1 0.85703405362E-01 1.0000000 +1 0.85703405362E-01 1.0000000 P 5 - 1 394.47503628 0.26285693959E-02 - 2 93.137683104 0.20556257749E-01 - 3 29.519608742 0.92070262801E-01 - 4 10.781663791 0.25565889739 - 5 4.1626574778 0.42111707185 +1 394.47503628 0.26285693959E-02 +2 93.137683104 0.20556257749E-01 +3 29.519608742 0.92070262801E-01 +4 10.781663791 0.25565889739 +5 4.1626574778 0.42111707185 P 1 - 1 1.6247972989 1.0000000 +1 1.6247972989 .34401746318 P 1 - 1 0.54306660493 1.0000000 +1 0.54306660493 1.0000000 P 1 - 1 0.20582073956 1.0000000 +1 0.20582073956 1.0000000 P 1 - 1 0.70053487306E-01 1.0000000 +1 0.70053487306E-01 1.0000000 D 2 - 1 2.30300000 0.20000000 - 2 0.476000000 1.00000000 +1 2.30300000 0.20000000 +2 0.476000000 1.00000000 D 1 - 1 0.160000000 1.0000000 +1 0.160000000 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15.616527580 0.25705880575 +5 6.1093988469 0.43515167292 P 1 - 1 2.4404160198 1.0000000 +1 2.4404160198 .34883240595 P 1 - 1 0.83882201296 1.0000000 +1 0.83882201296 1.0000000 P 1 - 1 0.31288746900 1.0000000 +1 0.31288746900 1.0000000 P 1 - 1 0.10770109004 1.0000000 +1 0.10770109004 1.0000000 D 2 - 1 3.75600000 0.20000000 - 2 0.812000000 1.00000000 +1 3.75600000 0.20000000 +2 0.812000000 1.00000000 D 1 - 1 0.273000000 1.0000000 +1 0.273000000 1.0000000 F 1 - 1 0.557000000 1.0000000 +1 0.557000000 1.0000000 CHLORINE S 7 - 1 69507.9909450 0.54314897497E-03 - 2 10426.1568800 0.41990463961E-02 - 3 2373.2334061 0.21592141679E-01 - 4 671.56420071 0.84598850094E-01 - 5 218.41999790 0.24757249724 - 6 77.572249714 0.47016930228 - 7 28.888815277 0.37436370716 +1 69507.9909450 0.54314897497E-03 +2 10426.1568800 0.41990463961E-02 +3 2373.2334061 0.21592141679E-01 +4 671.56420071 0.84598850094E-01 +5 218.41999790 0.24757249724 +6 77.572249714 0.47016930228 +7 28.888815277 0.37436370716 S 3 - 1 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2 - 1 4.61000000 0.20000000 - 2 1.01100000 1.00000000 +1 4.61000000 0.20000000 +2 1.01100000 1.00000000 D 1 - 1 0.339000000 1.0000000 +1 0.339000000 1.0000000 F 1 - 1 0.706000000 1.0000000 +1 0.706000000 1.0000000 ARGON S 7 - 1 79111.4229980 0.51029325002E-03 - 2 11864.7460090 0.39463036981E-02 - 3 2700.1642973 0.20307073910E-01 - 4 763.95943485 0.79691825214E-01 - 5 248.45150561 0.23420623836 - 6 88.283581000 0.44833849481 - 7 32.948607069 0.36408167400 +1 79111.4229980 0.51029325002E-03 +2 11864.7460090 0.39463036981E-02 +3 2700.1642973 0.20307073910E-01 +4 763.95943485 0.79691825214E-01 +5 248.45150561 0.23420623836 +6 88.283581000 0.44833849481 +7 32.948607069 0.36408167400 S 3 - 1 142.55358000 0.26387407001E-01 - 2 44.163688009 0.11226433999 - 3 8.9524995000 -0.26178922001 +1 142.55358000 0.26387407001E-01 +2 44.163688009 0.11226433999 +3 8.9524995000 -0.26178922001 S 2 - 1 4.5546920941 1.3002484998 - 2 2.1444079001 0.67197237009 +1 4.5546920941 1.3002484998 +2 2.1444079001 0.67197237009 S 1 - 1 0.60708777004 1.0000000 +1 0.60708777004 1.0000000 S 1 - 1 0.21651431999 1.0000000 +1 0.21651431999 1.0000000 P 5 - 1 776.77541998 0.22028005003E-02 - 2 183.80107018 0.17694180008E-01 - 3 58.694003175 0.82431293717E-01 - 4 21.701591695 0.24207278863 - 5 8.5821489635 0.42263558251 +1 776.77541998 0.22028005003E-02 +2 183.80107018 0.17694180008E-01 +3 58.694003175 0.82431293717E-01 +4 21.701591695 0.24207278863 +5 8.5821489635 0.42263558251 P 1 - 1 3.4922679161 1.0000000 +1 3.4922679161 .34151806086 P 1 - 1 1.2637426998 1.0000000 +1 1.2637426998 1.0000000 P 1 - 1 0.46607870005 1.0000000 +1 0.46607870005 1.0000000 P 1 - 1 0.15766003000 1.0000000 +1 0.15766003000 1.0000000 D 2 - 1 5.55100000 0.20000000 - 2 1.23500000 1.00000000 +1 5.55100000 0.20000000 +2 1.23500000 1.00000000 D 1 - 1 0.412000000 1.0000000 +1 0.412000000 1.0000000 F 1 - 1 0.890000000 1.0000000 +1 0.890000000 1.0000000 POTASSIUM S 8 - 1 153976.1832500 0.23662636107E-03 - 2 23082.4976720 0.18342929137E-02 - 3 5253.2344745 0.95310527769E-02 - 4 1486.9550133 0.38638406980E-01 - 5 484.06333726 0.12480768502 - 6 173.56653980 0.29278861009 - 7 67.116381464 0.40633425860 - 8 26.339502054 0.20077215860 +1 153976.1832500 0.23662636107E-03 +2 23082.4976720 0.18342929137E-02 +3 5253.2344745 0.95310527769E-02 +4 1486.9550133 0.38638406980E-01 +5 484.06333726 0.12480768502 +6 173.56653980 0.29278861009 +7 67.116381464 0.40633425860 +8 26.339502054 0.20077215860 S 4 - 1 172.87693567 -0.24200960936E-01 - 2 53.058649063 -0.11553095040 - 3 7.9212753964 0.57455545175 - 4 3.2108880472 0.57023185107 +1 172.87693567 -0.24200960936E-01 +2 53.058649063 -0.11553095040 +3 7.9212753964 0.57455545175 +4 3.2108880472 0.57023185107 S 2 - 1 4.5662070895 -0.22615763466 - 2 0.70209907282 0.75528392045 +1 4.5662070895 -0.22615763466 +2 0.70209907282 0.75528392045 S 1 - 1 0.28258942635 1.0000000 +1 0.28258942635 1.0000000 S 1 - 1 0.35805824617E-01 1.0000000 +1 0.35805824617E-01 1.0000000 S 1 - 1 0.15819213245E-01 1.0000000 +1 0.15819213245E-01 1.0000000 P 6 - 1 728.18449873 0.26150689792E-02 - 2 172.13265061 0.20673630835E-01 - 3 54.829847075 0.93205603870E-01 - 4 20.166266494 0.25436518210 - 5 7.8610728806 0.39131132810 - 6 3.1105213132 0.22481345943 +1 728.18449873 0.26150689792E-02 +2 172.13265061 0.20673630835E-01 +3 54.829847075 0.93205603870E-01 +4 20.166266494 0.25436518210 +5 7.8610728806 0.39131132810 +6 3.1105213132 0.22481345943 P 3 - 1 11.757337492 -0.25777289217E-01 - 2 1.5139617411 0.57359428604 - 3 0.58328591795 1.0798320002 +1 11.757337492 -0.25777289217E-01 +2 1.5139617411 0.57359428604 +3 0.58328591795 1.0798320002 P 1 - 1 0.21570478076 1.0000000 +1 0.21570478076 1.0000000 P 1 - 1 0.0417370 1.0000000 +1 0.0417370 1.0000000 D 1 - 1 0.9300000 1.0000000 +1 0.9300000 1.0000000 D 1 - 1 0.1800000 1.0000000 +1 0.1800000 1.0000000 D 1 - 1 0.0540000 1.0000000 +1 0.0540000 1.0000000 CALCIUM S 8 - 1 172517.3268500 0.23317502546E-03 - 2 25861.5192750 0.18076521980E-02 - 3 5885.6618668 0.93943844255E-02 - 4 1665.9730031 0.38108409009E-01 - 5 542.36718148 0.12331203853 - 6 194.57803492 0.29004470954 - 7 75.303597636 0.40587151157 - 8 29.574062589 0.20398410743 +1 172517.3268500 0.23317502546E-03 +2 25861.5192750 0.18076521980E-02 +3 5885.6618668 0.93943844255E-02 +4 1665.9730031 0.38108409009E-01 +5 542.36718148 0.12331203853 +6 194.57803492 0.29004470954 +7 75.303597636 0.40587151157 +8 29.574062589 0.20398410743 S 4 - 1 191.20074660 -0.24419759759E-01 - 2 58.840299883 -0.11547027448 - 3 8.9642540845 0.56356636717 - 4 3.6856960541 0.56709682704 +1 191.20074660 -0.24419759759E-01 +2 58.840299883 -0.11547027448 +3 8.9642540845 0.56356636717 +4 3.6856960541 0.56709682704 S 2 - 1 5.2464289726 -0.22825334325 - 2 0.84862621528 0.72625219172 +1 5.2464289726 -0.22825334325 +2 0.84862621528 0.72625219172 S 1 - 1 0.36743300538 1.0000000 +1 0.36743300538 1.0000000 S 1 - 1 0.66821582613E-01 1.0000000 +1 0.66821582613E-01 1.0000000 S 1 - 1 0.26759730445E-01 1.0000000 +1 0.26759730445E-01 1.0000000 P 6 - 1 836.97262058 0.25258346092E-02 - 2 197.93040142 0.20076506686E-01 - 3 63.135558054 0.91302987366E-01 - 4 23.282687170 0.25247029915 - 5 9.1176444932 0.39426326344 - 6 3.6336120139 0.23011559492 +1 836.97262058 0.25258346092E-02 +2 197.93040142 0.20076506686E-01 +3 63.135558054 0.91302987366E-01 +4 23.282687170 0.25247029915 +5 9.1176444932 0.39426326344 +6 3.6336120139 0.23011559492 P 3 - 1 13.494163120 -0.26495021951E-01 - 2 1.8139259790 0.55088108210 - 3 0.71981826006 1.0280616620 +1 13.494163120 -0.26495021951E-01 +2 1.8139259790 0.55088108210 +3 0.71981826006 1.0280616620 P 1 - 1 0.27629576992 1.0000000 +1 0.27629576992 1.0000000 P 1 - 1 0.0749790 1.0000000 +1 0.0749790 1.0000000 P 1 - 1 0.0269270 1.0000000 +1 0.0269270 1.0000000 D 2 - 1 5.4979093879 0.73770011433E-01 - 2 1.3177128032 0.26052853169 +1 5.4979093879 0.73770011433E-01 +2 1.3177128032 0.26052853169 D 1 - 1 0.32188682649 1.0000000 +1 0.32188682649 0.45233836380 D 1 - 1 0.70528614919E-01 1.0000000 +1 0.70528614919E-01 1.0000000 SCANDIUM S 8 - 1 191612.9187400 0.23076475942E-03 - 2 28723.8503630 0.17890329946E-02 - 3 6537.0116490 0.92990401140E-02 - 4 1850.3097171 0.37739438011E-01 - 5 602.38855156 0.12227148359 - 6 216.17324766 0.28814821470 - 7 83.712517880 0.40517543099 - 8 32.908707189 0.20566019623 +1 191612.9187400 0.23076475942E-03 +2 28723.8503630 0.17890329946E-02 +3 6537.0116490 0.92990401140E-02 +4 1850.3097171 0.37739438011E-01 +5 602.38855156 0.12227148359 +6 216.17324766 0.28814821470 +7 83.712517880 0.40517543099 +8 32.908707189 0.20566019623 S 4 - 1 211.34393234 -0.24527991462E-01 - 2 65.128920139 -0.11570158142 - 3 10.034311535 0.55995283317 - 4 4.1596884597 0.56087765073 +1 211.34393234 -0.24527991462E-01 +2 65.128920139 -0.11570158142 +3 10.034311535 0.55995283317 +4 4.1596884597 0.56087765073 S 2 - 1 6.0009041613 -0.22840494325 - 2 0.98255784150 0.71948970378 +1 6.0009041613 -0.22840494325 +2 0.98255784150 0.71948970378 S 1 - 1 0.42483192773 1.0000000 +1 0.42483192773 1.0000000 S 1 - 1 0.77185462096E-01 1.0000000 +1 0.77185462096E-01 1.0000000 S 1 - 1 0.30147219702E-01 1.0000000 +1 0.30147219702E-01 1.0000000 P 6 - 1 947.34122823 0.24737208744E-02 - 2 224.09699732 0.19742967060E-01 - 3 71.560334882 0.90357147549E-01 - 4 26.444824490 0.25201602503 - 5 10.393798285 0.39675535929 - 6 4.1606304559 0.23208624517 +1 947.34122823 0.24737208744E-02 +2 224.09699732 0.19742967060E-01 +3 71.560334882 0.90357147549E-01 +4 26.444824490 0.25201602503 +5 10.393798285 0.39675535929 +6 4.1606304559 0.23208624517 P 3 - 1 15.565737135 -0.27129423974E-01 - 2 2.1121544865 0.55109256629 - 3 0.84184709021 1.0090635806 +1 15.565737135 -0.27129423974E-01 +2 2.1121544865 0.55109256629 +3 0.84184709021 1.0090635806 P 1 - 1 0.32297542652 1.0000000 +1 0.32297542652 1.0000000 P 1 - 1 0.0897480 1.0000000 +1 0.0897480 1.0000000 D 4 - 1 30.989390993 0.11902837431E-01 - 2 8.6905465069 0.67655856850E-01 - 3 2.9520256337 0.21332539722 - 4 1.0761910745 0.38391075578 +1 30.989390993 0.11902837431E-01 +2 8.6905465069 0.67655856850E-01 +3 2.9520256337 0.21332539722 +4 1.0761910745 0.38391075578 D 1 - 1 0.38338915095 1.0000000 +1 0.38338915095 .43354716259 D 1 - 1 0.12534686113 1.0000000 +1 0.12534686113 .24509263822 D 1 - 1 0.0410000 1.0000000 +1 0.0410000 1.0000000 F 1 - 1 0.3450000 1.0000000 +1 0.3450000 1.0000000 TITANIUM S 8 - 1 211575.6902500 0.23318151011E-03 - 2 31714.9450580 0.18079690851E-02 - 3 7217.5476543 0.93984311352E-02 - 4 2042.9394247 0.38156853618E-01 - 5 665.12896208 0.12374757197 - 6 238.74942264 0.29208551143 - 7 92.508691001 0.41226800855 - 8 36.403919209 0.21090534061 +1 211575.6902500 0.23318151011E-03 +2 31714.9450580 0.18079690851E-02 +3 7217.5476543 0.93984311352E-02 +4 2042.9394247 0.38156853618E-01 +5 665.12896208 0.12374757197 +6 238.74942264 0.29208551143 +7 92.508691001 0.41226800855 +8 36.403919209 0.21090534061 S 4 - 1 232.72624607 -0.24920140738E-01 - 2 71.791209711 -0.11746490087 - 3 11.158534615 0.56503342318 - 4 4.6548135416 0.56211101812 +1 232.72624607 -0.24920140738E-01 +2 71.791209711 -0.11746490087 +3 11.158534615 0.56503342318 +4 4.6548135416 0.56211101812 S 2 - 1 6.8034629174 -0.23011425503 - 2 1.1201076403 0.72103186735 +1 6.8034629174 -0.23011425503 +2 1.1201076403 0.72103186735 S 1 - 1 0.48080118839 1.0000000 +1 0.48080118839 1.0000000 S 1 - 1 0.85157274977E-01 1.0000000 +1 0.85157274977E-01 1.0000000 S 1 - 1 0.32657477046E-01 1.0000000 +1 0.32657477046E-01 1.0000000 P 6 - 1 1063.1474732 0.24690839320E-02 - 2 251.56507061 0.19773345523E-01 - 3 80.408554854 0.90987976672E-01 - 4 29.768193269 0.25559900413 - 5 11.736830556 0.40489386764 - 6 4.7142375230 0.23693402558 +1 1063.1474732 0.24690839320E-02 +2 251.56507061 0.19773345523E-01 +3 80.408554854 0.90987976672E-01 +4 29.768193269 0.25559900413 +5 11.736830556 0.40489386764 +6 4.7142375230 0.23693402558 P 3 - 1 17.796803704 -0.27878639615E-01 - 2 2.4272698680 0.55672914668 - 3 0.96823445537 1.0055447350 +1 17.796803704 -0.27878639615E-01 +2 2.4272698680 0.55672914668 +3 0.96823445537 1.0055447350 P 1 - 1 0.37056694165 1.0000000 +1 0.37056694165 1.0000000 P 1 - 1 0.1015610 1.0000000 +1 0.1015610 1.0000000 D 4 - 1 37.713384723 0.11513835092E-01 - 2 10.692931184 0.67246343996E-01 - 3 3.6728446990 0.21484207775 - 4 1.3588590303 0.38890892779 +1 37.713384723 0.11513835092E-01 +2 10.692931184 0.67246343996E-01 +3 3.6728446990 0.21484207775 +4 1.3588590303 0.38890892779 D 1 - 1 0.49213295253 1.0000000 +1 0.49213295253 .43040835243 D 1 - 1 0.16330520653 1.0000000 +1 0.16330520653 .23253305465 D 1 - 1 0.0540000 1.0000000 +1 0.0540000 1.0000000 F 1 - 1 0.5620000 1.0000000 +1 0.5620000 1.0000000 VANADIUM S 8 - 1 232340.6505800 0.23072410092E-03 - 2 34828.8411700 0.17888178962E-02 - 3 7926.5448691 0.92992490131E-02 - 4 2243.7733046 0.37761463347E-01 - 5 730.59322944 0.12255909662 - 6 262.32219631 0.28963508811 - 7 101.70403805 0.41004702955 - 8 40.064784617 0.21113610858 +1 232340.6505800 0.23072410092E-03 +2 34828.8411700 0.17888178962E-02 +3 7926.5448691 0.92992490131E-02 +4 2243.7733046 0.37761463347E-01 +5 730.59322944 0.12255909662 +6 262.32219631 0.28963508811 +7 101.70403805 0.41004702955 +8 40.064784617 0.21113610858 S 4 - 1 255.24014968 -0.24458116338E-01 - 2 78.804646961 -0.11527205366 - 3 12.340598946 0.55174749453 - 4 5.1742019219 0.54504528489 +1 255.24014968 -0.24458116338E-01 +2 78.804646961 -0.11527205366 +3 12.340598946 0.55174749453 +4 5.1742019219 0.54504528489 S 2 - 1 7.6513894469 -0.22967638286 - 2 1.2639759898 0.71683769077 +1 7.6513894469 -0.22967638286 +2 1.2639759898 0.71683769077 S 1 - 1 0.53861761721 1.0000000 +1 0.53861761721 1.0000000 S 1 - 1 0.92719296124E-01 1.0000000 +1 0.92719296124E-01 1.0000000 S 1 - 1 0.34998055176E-01 1.0000000 +1 0.34998055176E-01 1.0000000 P 6 - 1 1184.2369151 0.24449826729E-02 - 2 280.23075192 0.19643454466E-01 - 3 89.643627137 0.90796949190E-01 - 4 33.242411253 0.25650768222 - 5 13.144514452 0.40815393750 - 6 5.2948534140 0.23860378268 +1 1184.2369151 0.24449826729E-02 +2 280.23075192 0.19643454466E-01 +3 89.643627137 0.90796949190E-01 +4 33.242411253 0.25650768222 +5 13.144514452 0.40815393750 +6 5.2948534140 0.23860378268 P 3 - 1 20.175586851 -0.28241489023E-01 - 2 2.7605865197 0.55574635619 - 3 1.1008900902 0.99319919270 +1 20.175586851 -0.28241489023E-01 +2 2.7605865197 0.55574635619 +3 1.1008900902 0.99319919270 P 1 - 1 0.42013310739 1.0000000 +1 0.42013310739 1.0000000 P 1 - 1 0.1112480 1.0000000 +1 0.1112480 1.0000000 D 4 - 1 43.861134864 0.11487174238E-01 - 2 12.516021891 0.68247153977E-01 - 3 4.3313854957 0.21837784195 - 4 1.6138855773 0.39245212296 +1 43.861134864 0.11487174238E-01 +2 12.516021891 0.68247153977E-01 +3 4.3313854957 0.21837784195 +4 1.6138855773 0.39245212296 D 1 - 1 0.58749573961 1.0000000 +1 0.58749573961 .42634466786 D 1 - 1 0.19515723011 1.0000000 +1 0.19515723011 .22646562601 D 1 - 1 0.0650000 1.0000000 +1 0.0650000 1.0000000 F 1 - 1 0.8310000 1.0000000 +1 0.8310000 1.0000000 CHROMIUM S 8 - 1 254477.8070400 0.23386945693E-03 - 2 38131.7970540 0.18142601800E-02 - 3 8675.2930607 0.94363925721E-02 - 4 2455.0099848 0.38343639367E-01 - 5 799.16217787 0.12459194837 - 6 286.90021489 0.29489696029 - 7 111.25413232 0.41846149607 - 8 43.864152636 0.21633763420 +1 254477.8070400 0.23386945693E-03 +2 38131.7970540 0.18142601800E-02 +3 8675.2930607 0.94363925721E-02 +4 2455.0099848 0.38343639367E-01 +5 799.16217787 0.12459194837 +6 286.90021489 0.29489696029 +7 111.25413232 0.41846149607 +8 43.864152636 0.21633763420 S 4 - 1 279.32669173 -0.23450908111E-01 - 2 86.274732376 -0.11080370027 - 3 13.555756113 0.53028965842 - 4 5.6978112751 0.51603516947 +1 279.32669173 -0.23450908111E-01 +2 86.274732376 -0.11080370027 +3 13.555756113 0.53028965842 +4 5.6978112751 0.51603516947 S 2 - 1 8.5636582615 -0.38109545675 - 2 1.3988296768 1.1991591436 +1 8.5636582615 -0.38109545675 +2 1.3988296768 1.1991591436 S 1 - 1 0.57288171116 1.0000000 +1 0.57288171116 1.0000000 S 1 - 1 0.90096171317E-01 1.0000000 +1 0.90096171317E-01 1.0000000 S 1 - 1 0.34125885135E-01 1.0000000 +1 0.34125885135E-01 1.0000000 P 6 - 1 1306.4398864 0.24277326185E-02 - 2 309.25311441 0.19544041017E-01 - 3 98.996273963 0.90651794553E-01 - 4 36.756916451 0.25699279154 - 5 14.566657077 0.40935504891 - 6 5.8739937432 0.23729388849 +1 1306.4398864 0.24277326185E-02 +2 309.25311441 0.19544041017E-01 +3 98.996273963 0.90651794553E-01 +4 36.756916451 0.25699279154 +5 14.566657077 0.40935504891 +6 5.8739937432 0.23729388849 P 3 - 1 22.890999695 -0.28166026613E-01 - 2 3.0855001822 0.56034120148 - 3 1.2132329118 0.98119019650 +1 22.890999695 -0.28166026613E-01 +2 3.0855001822 0.56034120148 +3 1.2132329118 0.98119019650 P 1 - 1 0.44931680699 1.0000000 +1 0.44931680699 1.0000000 P 1 - 1 0.1206750 1.0000000 +1 0.1206750 1.0000000 D 4 - 1 43.720074476 0.13622964026E-01 - 2 12.391242652 0.78935180133E-01 - 3 4.2639442006 0.23833840000 - 4 1.5525221790 0.39526851122 +1 43.720074476 0.13622964026E-01 +2 12.391242652 0.78935180133E-01 +3 4.2639442006 0.23833840000 +4 1.5525221790 0.39526851122 D 1 - 1 0.53761929485 1.0000000 +1 0.53761929485 .41061717056 D 1 - 1 0.16493173074 1.0000000 +1 0.16493173074 .24440410795 D 1 - 1 0.0510000 1.0000000 +1 0.0510000 1.0000000 F 1 - 1 1.1470000 1.0000000 +1 1.1470000 1.0000000 MANGANESE S 8 - 1 277185.0015300 0.22838385133E-03 - 2 41550.7698900 0.17707650375E-02 - 3 9455.9700152 0.92077209994E-02 - 4 2676.5206482 0.37415971825E-01 - 5 871.46687530 0.12164861426 - 6 312.98306420 0.28824392499 - 7 121.44454051 0.41041600847 - 8 47.922598829 0.21372375145 +1 277185.0015300 0.22838385133E-03 +2 41550.7698900 0.17707650375E-02 +3 9455.9700152 0.92077209994E-02 +4 2676.5206482 0.37415971825E-01 +5 871.46687530 0.12164861426 +6 312.98306420 0.28824392499 +7 121.44454051 0.41041600847 +8 47.922598829 0.21372375145 S 4 - 1 303.66723163 -0.24589926140E-01 - 2 93.881403187 -0.11602608038 - 3 14.879421214 0.55112059677 - 4 6.2865200745 0.53707560756 +1 303.66723163 -0.24589926140E-01 +2 93.881403187 -0.11602608038 +3 14.879421214 0.55112059677 +4 6.2865200745 0.53707560756 S 2 - 1 9.4858591337 -0.22889262695 - 2 1.5698706158 0.71196169587 +1 9.4858591337 -0.22889262695 +2 1.5698706158 0.71196169587 S 1 - 1 0.65903213608 1.0000000 +1 0.65903213608 1.0000000 S 1 - 1 0.10686292371 1.0000000 +1 0.10686292371 1.0000000 S 1 - 1 0.39267435433E-01 1.0000000 +1 0.39267435433E-01 1.0000000 P 6 - 1 1444.7978182 0.23994136455E-02 - 2 342.06551197 0.19369286864E-01 - 3 109.58400891 0.90236108988E-01 - 4 40.747988173 0.25745467851 - 5 16.188626566 0.41272351958 - 6 6.5484505964 0.24087700007 +1 1444.7978182 0.23994136455E-02 +2 342.06551197 0.19369286864E-01 +3 109.58400891 0.90236108988E-01 +4 40.747988173 0.25745467851 +5 16.188626566 0.41272351958 +6 6.5484505964 0.24087700007 P 3 - 1 25.357086437 -0.28707174058E-01 - 2 3.4830168782 0.55208100712 - 3 1.3858800906 0.97226901379 +1 25.357086437 -0.28707174058E-01 +2 3.4830168782 0.55208100712 +3 1.3858800906 0.97226901379 P 1 - 1 0.52555094893 1.0000000 +1 0.52555094893 1.0000000 P 1 - 1 0.1276500 1.0000000 +1 0.1276500 1.0000000 D 4 - 1 56.563189119 0.11543245294532E-01 - 2 16.278734711 0.70299845987196E-01 - 3 5.6964273914 0.22450770821295 - 4 2.1411147942 0.39703065434226 +1 56.563189119 0.11543245294532E-01 +2 16.278734711 0.70299845987196E-01 +3 5.6964273914 0.22450770821295 +4 2.1411147942 0.39703065434226 D 1 - 1 0.78291801938 1.0000000 +1 0.78291801938 .41941039165375 D 1 - 1 0.25952311214 1.0000000 +1 0.25952311214 .21887261672743 D 1 - 1 0.0860000 1.0000000 +1 0.0860000 1.0000000 F 1 - 1 1.3260000 1.0000000 +1 1.3260000 1.0000000 IRON S 8 - 1 300784.8463700 0.22806273096E-03 - 2 45088.9705570 0.17681788761E-02 - 3 10262.5163170 0.91927083490E-02 - 4 2905.2897293 0.37355495807E-01 - 5 946.11487137 0.12151108426 - 6 339.87832894 0.28818881468 - 7 131.94425588 0.41126612677 - 8 52.111494077 0.21518583573 +1 300784.8463700 0.22806273096E-03 +2 45088.9705570 0.17681788761E-02 +3 10262.5163170 0.91927083490E-02 +4 2905.2897293 0.37355495807E-01 +5 946.11487137 0.12151108426 +6 339.87832894 0.28818881468 +7 131.94425588 0.41126612677 +8 52.111494077 0.21518583573 S 4 - 1 329.48839267 -0.24745216477E-01 - 2 101.92332739 -0.11683089050 - 3 16.240462745 0.55293621136 - 4 6.8840675801 0.53601640182 +1 329.48839267 -0.24745216477E-01 +2 101.92332739 -0.11683089050 +3 16.240462745 0.55293621136 +4 6.8840675801 0.53601640182 S 2 - 1 10.470693782 -0.22912708577 - 2 1.7360039648 0.71159319984 +1 10.470693782 -0.22912708577 +2 1.7360039648 0.71159319984 S 1 - 1 0.72577288979 1.0000000 +1 0.72577288979 1.0000000 S 1 - 1 0.11595528203 1.0000000 +1 0.11595528203 1.0000000 S 1 - 1 0.41968227746E-01 1.0000000 +1 0.41968227746E-01 1.0000000 P 6 - 1 1585.3959970 0.23793960179E-02 - 2 375.38006499 0.19253154755E-01 - 3 120.31816501 0.90021836536E-01 - 4 44.788749031 0.25798172356 - 5 17.829278584 0.41492649744 - 6 7.2247153786 0.24207474784 +1 1585.3959970 0.23793960179E-02 +2 375.38006499 0.19253154755E-01 +3 120.31816501 0.90021836536E-01 +4 44.788749031 0.25798172356 +5 17.829278584 0.41492649744 +6 7.2247153786 0.24207474784 P 3 - 1 28.143219756 -0.29041755152E-01 - 2 3.8743241412 0.55312260343 - 3 1.5410752281 0.96771136842 +1 28.143219756 -0.29041755152E-01 +2 3.8743241412 0.55312260343 +3 1.5410752281 0.96771136842 P 1 - 1 0.58285615250 1.0000000 +1 0.58285615250 1.0000000 P 1 - 1 0.1349150 1.0000000 +1 0.1349150 1.0000000 D 4 - 1 61.996675034 0.11971972255E-01 - 2 17.873732552 0.73210135410E-01 - 3 6.2744782934 0.23103094314 - 4 2.3552337175 0.39910706494 +1 61.996675034 0.11971972255E-01 +2 17.873732552 0.73210135410E-01 +3 6.2744782934 0.23103094314 +4 2.3552337175 0.39910706494 D 1 - 1 0.85432239901 1.0000000 +1 0.85432239901 .41391589765 D 1 - 1 0.27869254413 1.0000000 +1 0.27869254413 .21909269782 D 1 - 1 0.0910000 1.0000000 +1 0.0910000 1.0000000 F 1 - 1 1.5980000 1.0000000 +1 1.5980000 1.0000000 COBALT S 8 - 1 325817.0155300 0.22568462484E-03 - 2 48839.6364530 0.17499397533E-02 - 3 11114.9373070 0.91003134097E-02 - 4 3146.1603642 0.36996256837E-01 - 5 1024.4378465 0.12044269621 - 6 368.02508816 0.28598731649 - 7 142.91229205 0.40908312004 - 8 56.482649209 0.21500145739 +1 325817.0155300 0.22568462484E-03 +2 48839.6364530 0.17499397533E-02 +3 11114.9373070 0.91003134097E-02 +4 3146.1603642 0.36996256837E-01 +5 1024.4378465 0.12044269621 +6 368.02508816 0.28598731649 +7 142.91229205 0.40908312004 +8 56.482649209 0.21500145739 S 4 - 1 356.40298318 -0.24767059678E-01 - 2 110.31165215 -0.11702139134 - 3 17.659634834 0.55215522200 - 4 7.5059030479 0.53246877060 +1 356.40298318 -0.24767059678E-01 +2 110.31165215 -0.11702139134 +3 17.659634834 0.55215522200 +4 7.5059030479 0.53246877060 S 2 - 1 11.501807176 -0.22942470077 - 2 1.9081994606 0.71180933514 +1 11.501807176 -0.22942470077 +2 1.9081994606 0.71180933514 S 1 - 1 0.79396696891 1.0000000 +1 0.79396696891 1.0000000 S 1 - 1 0.12444448829 1.0000000 +1 0.12444448829 1.0000000 S 1 - 1 0.44444645379E-01 1.0000000 +1 0.44444645379E-01 1.0000000 P 6 - 1 1731.1369144 0.23905767685E-02 - 2 409.91750438 0.19382999967E-01 - 3 131.45648578 0.90905448509E-01 - 4 48.987439714 0.26146681577 - 5 19.537078992 0.42157264570 - 6 7.9287281634 0.24571813557 +1 1731.1369144 0.23905767685E-02 +2 409.91750438 0.19382999967E-01 +3 131.45648578 0.90905448509E-01 +4 48.987439714 0.26146681577 +5 19.537078992 0.42157264570 +6 7.9287281634 0.24571813557 P 3 - 1 31.076017584 -0.29438069973E-01 - 2 4.2835180697 0.55615568168 - 3 1.7022921563 0.96772195064 +1 31.076017584 -0.29438069973E-01 +2 4.2835180697 0.55615568168 +3 1.7022921563 0.96772195064 P 1 - 1 0.64202908602 1.0000000 +1 0.64202908602 1.0000000 P 1 - 1 0.1413080 1.0000000 +1 0.1413080 1.0000000 D 4 - 1 68.140745239 0.11983845360E-01 - 2 19.685241019 0.73688540475E-01 - 3 6.9322128825 0.23085496779 - 4 2.6025125694 0.39281059225 +1 68.140745239 0.11983845360E-01 +2 19.685241019 0.73688540475E-01 +3 6.9322128825 0.23085496779 +4 2.6025125694 0.39281059225 D 1 - 1 0.94016837302 1.0000000 +1 0.94016837302 .40203412228 D 1 - 1 0.30381457794 1.0000000 +1 0.30381457794 .21415606743 D 1 - 1 0.0980000 1.0000000 +1 0.0980000 1.0000000 F 1 - 1 1.9030000 1.0000000 +1 1.9030000 1.0000000 NICKEL S 8 - 1 351535.7293500 0.22529386884E-03 - 2 52695.8092830 0.17468616223E-02 - 3 11992.4682930 0.90849992136E-02 - 4 3394.5776689 0.36940748447E-01 - 5 1105.3594585 0.12032819950 - 6 397.14677769 0.28596715057 - 7 154.27542974 0.40983020196 - 8 61.018723780 0.21620642851 +1 351535.7293500 0.22529386884E-03 +2 52695.8092830 0.17468616223E-02 +3 11992.4682930 0.90849992136E-02 +4 3394.5776689 0.36940748447E-01 +5 1105.3594585 0.12032819950 +6 397.14677769 0.28596715057 +7 154.27542974 0.40983020196 +8 61.018723780 0.21620642851 S 4 - 1 384.45559739 -0.24651279268E-01 - 2 119.04879199 -0.11658505277 - 3 19.137012223 0.54864126676 - 4 8.1526718562 0.52640051122 +1 384.45559739 -0.24651279268E-01 +2 119.04879199 -0.11658505277 +3 19.137012223 0.54864126676 +4 8.1526718562 0.52640051122 S 2 - 1 12.579408642 -0.22797884293 - 2 2.0870866081 0.70703738215 +1 12.579408642 -0.22797884293 +2 2.0870866081 0.70703738215 S 1 - 1 0.86432568555 1.0000000 +1 0.86432568555 1.0000000 S 1 - 1 0.13283169217 1.0000000 +1 0.13283169217 1.0000000 S 1 - 1 0.46845327726E-01 1.0000000 +1 0.46845327726E-01 1.0000000 P 6 - 1 1883.0907486 0.23748258443E-02 - 2 445.95155320 0.19289457172E-01 - 3 143.08430815 0.90718211507E-01 - 4 53.372920722 0.26181414117 - 5 21.321919357 0.42309149832 - 6 8.6643561994 0.24641686015 +1 1883.0907486 0.23748258443E-02 +2 445.95155320 0.19289457172E-01 +3 143.08430815 0.90718211507E-01 +4 53.372920722 0.26181414117 +5 21.321919357 0.42309149832 +6 8.6643561994 0.24641686015 P 3 - 1 34.144255211 -0.29677129163E-01 - 2 4.7122455921 0.55616824096 - 3 1.8709231845 0.96357766460 +1 34.144255211 -0.29677129163E-01 +2 4.7122455921 0.55616824096 +3 1.8709231845 0.96357766460 P 1 - 1 0.70370016267 1.0000000 +1 0.70370016267 1.0000000 P 1 - 1 0.1465880 1.0000000 +1 0.1465880 1.0000000 D 4 - 1 74.591603465 0.12077454672E-01 - 2 21.590632752 0.74637262154E-01 - 3 7.6246142580 0.23236775502 - 4 2.8632206762 0.39042651680 +1 74.591603465 0.12077454672E-01 +2 21.590632752 0.74637262154E-01 +3 7.6246142580 0.23236775502 +4 2.8632206762 0.39042651680 D 1 - 1 1.0311063388 1.0000000 +1 1.0311063388 .39509498921 D 1 - 1 0.33060760691 1.0000000 +1 0.33060760691 .21138769167 D 1 - 1 0.1060000 1.0000000 +1 0.1060000 1.0000000 F 1 - 1 2.1740000 1.0000000 +1 2.1740000 1.0000000 COPPER S 8 - 1 377518.7992300 0.22811766128E-03 - 2 56589.9843110 0.17688035931E-02 - 3 12878.7117060 0.91993460227E-02 - 4 3645.3752143 0.37411016434E-01 - 5 1187.0072945 0.12189873737 - 6 426.46421902 0.28983900714 - 7 165.70660164 0.41531872174 - 8 65.598942707 0.21905799287 +1 377518.7992300 0.22811766128E-03 +2 56589.9843110 0.17688035931E-02 +3 12878.7117060 0.91993460227E-02 +4 3645.3752143 0.37411016434E-01 +5 1187.0072945 0.12189873737 +6 426.46421902 0.28983900714 +7 165.70660164 0.41531872174 +8 65.598942707 0.21905799287 S 4 - 1 414.41265811 -0.24682525053E-01 - 2 128.32056039 -0.11716827406 - 3 20.622089750 0.55301315941 - 4 8.7821226045 0.52242718609 +1 414.41265811 -0.24682525053E-01 +2 128.32056039 -0.11716827406 +3 20.622089750 0.55301315941 +4 8.7821226045 0.52242718609 S 2 - 1 13.741372006 -0.22736061821 - 2 2.2431246833 0.71761210873 +1 13.741372006 -0.22736061821 +2 2.2431246833 0.71761210873 S 1 - 1 0.89370549079 1.0000000 +1 0.89370549079 1.0000000 S 1 - 1 0.10836699534 1.0000000 +1 0.10836699534 1.0000000 S 1 - 1 0.38806178058E-01 1.0000000 +1 0.38806178058E-01 1.0000000 P 6 - 1 2034.7596692 0.23524822298E-02 - 2 481.90468106 0.19134070751E-01 - 3 154.67482963 0.90171105278E-01 - 4 57.740576969 0.26063284735 - 5 23.099052811 0.42093485770 - 6 9.3882478591 0.24344615121 +1 2034.7596692 0.23524822298E-02 +2 481.90468106 0.19134070751E-01 +3 154.67482963 0.90171105278E-01 +4 57.740576969 0.26063284735 +5 23.099052811 0.42093485770 +6 9.3882478591 0.24344615121 P 3 - 1 37.596171210 -0.28991094530E-01 - 2 5.1240690810 0.54919083831 - 3 2.0119996085 0.93793330488 +1 37.596171210 -0.28991094530E-01 +2 5.1240690810 0.54919083831 +3 2.0119996085 0.93793330488 P 1 - 1 0.73860686002 1.0000000 +1 0.73860686002 1.0000000 P 1 - 1 0.1550650 1.0000000 +1 0.1550650 1.0000000 D 4 - 1 74.129460637 0.14363216676E-01 - 2 21.359842587 0.86628177096E-01 - 3 7.4995240537 0.25631430541 - 4 2.7601394169 0.40374062368 +1 74.129460637 0.14363216676E-01 +2 21.359842587 0.86628177096E-01 +3 7.4995240537 0.25631430541 +4 2.7601394169 0.40374062368 D 1 - 1 0.95362061236 1.0000000 +1 0.95362061236 .39427042447 D 1 - 1 0.28420862520 1.0000000 +1 0.28420862520 .23091146816 D 1 - 1 0.0850000 1.0000000 +1 0.0850000 1.0000000 F 1 - 1 2.2330000 1.0000000 +1 2.2330000 1.0000000 ZINC S 8 - 1 405924.3102800 0.22442017483E-03 - 2 60846.9557350 0.17402086626E-02 - 3 13847.3430920 0.90513339565E-02 - 4 3919.6158551 0.36817341445E-01 - 5 1276.3594167 0.12004850256 - 6 458.67254435 0.28576057621 - 7 178.28725246 0.41087462062 - 8 70.612192837 0.21816962456 +1 405924.3102800 0.22442017483E-03 +2 60846.9557350 0.17402086626E-02 +3 13847.3430920 0.90513339565E-02 +4 3919.6158551 0.36817341445E-01 +5 1276.3594167 0.12004850256 +6 458.67254435 0.28576057621 +7 178.28725246 0.41087462062 +8 70.612192837 0.21816962456 S 4 - 1 443.88077950 -0.24934274984E-01 - 2 137.55875267 -0.11817955766 - 3 22.268083479 0.55367318468 - 4 9.5217310606 0.52628934936 +1 443.88077950 -0.24934274984E-01 +2 137.55875267 -0.11817955766 +3 22.268083479 0.55367318468 +4 9.5217310606 0.52628934936 S 2 - 1 14.874114065 -0.22929955254 - 2 2.4647517612 0.71135484742 +1 14.874114065 -0.22929955254 +2 2.4647517612 0.71135484742 S 1 - 1 1.0113272238 1.0000000 +1 1.0113272238 1.0000000 S 1 - 1 0.14919852089 1.0000000 +1 0.14919852089 1.0000000 S 1 - 1 0.51441872981E-01 1.0000000 +1 0.51441872981E-01 1.0000000 P 6 - 1 2205.3508534 0.23356240448E-02 - 2 522.35300699 0.19031022634E-01 - 3 167.73055542 0.89955758675E-01 - 4 62.670045373 0.26113248631 - 5 25.109749456 0.42348448173 - 6 10.225142681 0.24618926885 +1 2205.3508534 0.23356240448E-02 +2 522.35300699 0.19031022634E-01 +3 167.73055542 0.89955758675E-01 +4 62.670045373 0.26113248631 +5 25.109749456 0.42348448173 +6 10.225142681 0.24618926885 P 3 - 1 40.713442521 -0.30029667592E-01 - 2 5.6247090696 0.55575254864 - 3 2.2279949116 0.95581013442 +1 40.713442521 -0.30029667592E-01 +2 5.6247090696 0.55575254864 +3 2.2279949116 0.95581013442 P 1 - 1 0.83354741691 1.0000000 +1 0.83354741691 1.0000000 P 1 - 1 0.1624550 1.0000000 +1 0.1624550 1.0000000 P 1 - 1 0.0477690 1.0000000 +1 0.0477690 1.0000000 D 4 - 1 88.554315311 0.12728170015E-01 - 2 25.721525557 0.79394499843E-01 - 3 9.1278367624 0.24491506805 - 4 3.4312364064 0.40390526479 +1 88.554315311 0.12728170015E-01 +2 25.721525557 0.79394499843E-01 +3 9.1278367624 0.24491506805 +4 3.4312364064 0.40390526479 D 1 - 1 1.2308920645 1.0000000 +1 1.2308920645 .40158491145 D 1 - 1 0.39031845112 1.0000000 +1 0.39031845112 .21579805034 D 1 - 1 0.1240000 1.0000000 +1 0.1240000 1.0000000 F 1 - 1 2.6140000 1.0000000 +1 2.6140000 1.0000000 GALLIUM S 8 - 1 435548.6625400 0.23646329650E-03 - 2 65289.5890310 0.18335271776E-02 - 3 14858.7842560 0.95371863081E-02 - 4 4205.9734729 0.38803412468E-01 - 5 1369.6416431 0.12661604848 - 6 492.30348905 0.30175310292 - 7 191.41923233 0.43543934218 - 8 75.840558665 0.23282363780 +1 435548.6625400 0.23646329650E-03 +2 65289.5890310 0.18335271776E-02 +3 14858.7842560 0.95371863081E-02 +4 4205.9734729 0.38803412468E-01 +5 1369.6416431 0.12661604848 +6 492.30348905 0.30175310292 +7 191.41923233 0.43543934218 +8 75.840558665 0.23282363780 S 4 - 1 474.30810613 -0.26743707958E-01 - 2 147.10297560 -0.12654657542 - 3 23.982599435 0.58840346839 - 4 10.298230094 0.56324271589 +1 474.30810613 -0.26743707958E-01 +2 147.10297560 -0.12654657542 +3 23.982599435 0.58840346839 +4 10.298230094 0.56324271589 S 2 - 1 16.050381430 -0.24516439508 - 2 2.6988468784 0.74578049593 +1 16.050381430 -0.24516439508 +2 2.6988468784 0.74578049593 S 1 - 1 1.1428588736 1.0000000 +1 1.1428588736 1.0000000 S 1 - 1 0.20217652251 1.0000000 +1 0.20217652251 1.0000000 S 1 - 1 0.71980152032E-01 1.0000000 +1 0.71980152032E-01 1.0000000 P 6 - 1 2432.0171070 0.22434065928E-02 - 2 576.12049582 0.18342265336E-01 - 3 185.11584354 0.87279697167E-01 - 4 69.246572556 0.25684868351 - 5 27.818107777 0.42398378107 - 6 11.420229938 0.25701340043 +1 2432.0171070 0.22434065928E-02 +2 576.12049582 0.18342265336E-01 +3 185.11584354 0.87279697167E-01 +4 69.246572556 0.25684868351 +5 27.818107777 0.42398378107 +6 11.420229938 0.25701340043 P 3 - 1 42.819661530 -0.19326519119E-01 - 2 6.3885901000 0.31571386917 - 3 2.6698993326 0.57617792822 +1 42.819661530 -0.19326519119E-01 +2 6.3885901000 0.31571386917 +3 2.6698993326 0.57617792822 P 1 - 1 1.0781783834 1.0000000 +1 1.0781783834 1.0000000 P 1 - 1 0.22796559371 1.0000000 +1 0.22796559371 1.0000000 P 1 - 1 0.62836234833E-01 1.0000000 +1 0.62836234833E-01 1.0000000 D 5 - 1 103.92331829 0.11464613652E-01 - 2 30.371094389 0.73625747383E-01 - 3 10.872078097 0.23505107382 - 4 4.1549137954 0.40318563513 - 5 1.5345659145 0.40824748152 +1 103.92331829 0.11464613652E-01 +2 30.371094389 0.73625747383E-01 +3 10.872078097 0.23505107382 +4 4.1549137954 0.40318563513 +5 1.5345659145 0.40824748152 D 1 - 1 0.51114263830 1.0000000 +1 0.51114263830 .20502439263 D 1 - 1 0.30622000 1.0000000 +1 0.30622000 1.0000000 D 1 - 1 0.11391309 1.0000000 +1 0.11391309 1.0000000 F 1 - 1 0.30996095 1.0000000 +1 0.30996095 1.0000000 GERMANIUM S 8 - 1 466115.0059200 0.22487264660E-03 - 2 69875.4207620 0.17435426729E-02 - 3 15903.2767160 0.90691482206E-02 - 4 4501.8233453 0.36906174685E-01 - 5 1466.0570924 0.12050167907 - 6 527.07841728 0.28748641703 - 7 205.00395074 0.41622321885 - 8 81.251596065 0.22397845695 +1 466115.0059200 0.22487264660E-03 +2 69875.4207620 0.17435426729E-02 +3 15903.2767160 0.90691482206E-02 +4 4501.8233453 0.36906174685E-01 +5 1466.0570924 0.12050167907 +6 527.07841728 0.28748641703 +7 205.00395074 0.41622321885 +8 81.251596065 0.22397845695 S 4 - 1 505.74661282 -0.25184609291E-01 - 2 156.96593744 -0.11898929721 - 3 25.761448176 0.54930135870 - 4 11.106654687 0.52939309129 +1 505.74661282 -0.25184609291E-01 +2 156.96593744 -0.11898929721 +3 25.761448176 0.54930135870 +4 11.106654687 0.52939309129 S 2 - 1 17.272059104 -0.22854595728 - 2 2.9438289048 0.68377930317 +1 17.272059104 -0.22854595728 +2 2.9438289048 0.68377930317 S 1 - 1 1.2839164916 1.0000000 +1 1.2839164916 1.0000000 S 1 - 1 0.25873337445 1.0000000 +1 0.25873337445 1.0000000 S 1 - 1 0.93524913177E-01 1.0000000 +1 0.93524913177E-01 1.0000000 P 6 - 1 2633.9346241 0.22143925310E-02 - 2 624.00161628 0.18140899141E-01 - 3 200.58528404 0.86632184922E-01 - 4 75.097081525 0.25649020592 - 5 30.214388474 0.42658611262 - 6 12.440087567 0.26200527313 +1 2633.9346241 0.22143925310E-02 +2 624.00161628 0.18140899141E-01 +3 200.58528404 0.86632184922E-01 +4 75.097081525 0.25649020592 +5 30.214388474 0.42658611262 +6 12.440087567 0.26200527313 P 3 - 1 45.981316002 -0.20321767678E-01 - 2 6.9945654416 0.32013744527 - 3 2.9686001327 0.59051014555 +1 45.981316002 -0.20321767678E-01 +2 6.9945654416 0.32013744527 +3 2.9686001327 0.59051014555 P 1 - 1 1.2320988495 1.0000000 +1 1.2320988495 1.0000000 P 1 - 1 0.28981614974 1.0000000 +1 0.28981614974 1.0000000 P 1 - 1 0.85564606447E-01 1.0000000 +1 0.85564606447E-01 1.0000000 D 5 - 1 119.44887581 0.10586544521E-01 - 2 35.062915293 0.69601280945E-01 - 3 12.636924529 0.22807035287 - 4 4.8888672922 0.40301067220 - 5 1.8453195392 0.41304847015 +1 119.44887581 0.10586544521E-01 +2 35.062915293 0.69601280945E-01 +3 12.636924529 0.22807035287 +4 4.8888672922 0.40301067220 +5 1.8453195392 0.41304847015 D 1 - 1 0.63571158892 1.0000000 +1 0.63571158892 .19639209740 D 1 - 1 0.35492132 1.0000000 +1 0.35492132 1.0000000 D 1 - 1 0.13155709 1.0000000 +1 0.13155709 1.0000000 F 1 - 1 0.36210645 1.0000000 +1 0.36210645 1.0000000 ARSENIC S 8 - 1 498032.4215800 0.22740196900E-03 - 2 74656.8687430 0.17632816413E-02 - 3 16990.9600040 0.91728040381E-02 - 4 4809.6200321 0.37337829344E-01 - 5 1566.2887055 0.12199536117 - 6 563.21360499 0.29137475324 - 7 219.11179978 0.42326351479 - 8 86.866061030 0.22921464278 +1 498032.4215800 0.22740196900E-03 +2 74656.8687430 0.17632816413E-02 +3 16990.9600040 0.91728040381E-02 +4 4809.6200321 0.37337829344E-01 +5 1566.2887055 0.12199536117 +6 563.21360499 0.29137475324 +7 219.11179978 0.42326351479 +8 86.866061030 0.22921464278 S 4 - 1 538.19512479 -0.25254197297E-01 - 2 167.14850224 -0.11915461115 - 3 27.605517159 0.54628495980 - 4 11.947858521 0.53001520976 +1 538.19512479 -0.25254197297E-01 +2 167.14850224 -0.11915461115 +3 27.605517159 0.54628495980 +4 11.947858521 0.53001520976 S 2 - 1 18.538023133 -0.23479188136 - 2 3.2018985739 0.69167053428 +1 18.538023133 -0.23479188136 +2 3.2018985739 0.69167053428 S 1 - 1 1.4356522077 1.0000000 +1 1.4356522077 1.0000000 S 1 - 1 0.31837805200 1.0000000 +1 0.31837805200 1.0000000 S 1 - 1 0.11622632186 1.0000000 +1 0.11622632186 1.0000000 P 6 - 1 2678.9421546 0.23318955287E-02 - 2 634.61765840 0.19042149977E-01 - 3 203.93967606 0.90229744913E-01 - 4 76.323890369 0.26169037693 - 5 30.664124943 0.41857168155 - 6 12.505056732 0.23447830190 +1 2678.9421546 0.23318955287E-02 +2 634.61765840 0.19042149977E-01 +3 203.93967606 0.90229744913E-01 +4 76.323890369 0.26169037693 +5 30.664124943 0.41857168155 +6 12.505056732 0.23447830190 P 4 - 1 49.256229549 -0.21235539870E-01 - 2 7.7274891466 0.30470206668 - 3 3.5410493476 0.52888373107 - 4 1.6985585501 0.37272250955 +1 49.256229549 -0.21235539870E-01 +2 7.7274891466 0.30470206668 +3 3.5410493476 0.52888373107 +4 1.6985585501 0.37272250955 P 1 - 1 0.76848071044 1.0000000 +1 0.76848071044 1.0000000 P 1 - 1 0.30050823260 1.0000000 +1 0.30050823260 1.0000000 P 1 - 1 0.98190639437E-01 1.0000000 +1 0.98190639437E-01 1.0000000 D 5 - 1 135.33289305 0.99291144106E-02 - 2 39.860212744 0.66568843496E-01 - 3 14.446428359 0.22275768307 - 4 5.6432900356 0.40309224382 - 5 2.1668188623 0.41671667946 +1 135.33289305 0.99291144106E-02 +2 39.860212744 0.66568843496E-01 +3 14.446428359 0.22275768307 +4 5.6432900356 0.40309224382 +5 2.1668188623 0.41671667946 D 1 - 1 0.76514970569 1.0000000 +1 0.76514970569 .18935502288 D 1 - 1 0.42434653 1.0000000 +1 0.42434653 1.0000000 D 1 - 1 0.16331527 1.0000000 +1 0.16331527 1.0000000 F 1 - 1 0.43271941 1.0000000 +1 0.43271941 1.0000000 SELENIUM S 8 - 1 531071.6669600 0.24108973168E-03 - 2 79603.0441170 0.18696431441E-02 - 3 18115.8442400 0.97271616536E-02 - 4 5127.8923194 0.39604793031E-01 - 5 1669.9130839 0.12948855136 - 6 600.57534527 0.30959437289 - 7 233.70021247 0.45115769216 - 8 92.672443932 0.24579189033 +1 531071.6669600 0.24108973168E-03 +2 79603.0441170 0.18696431441E-02 +3 18115.8442400 0.97271616536E-02 +4 5127.8923194 0.39604793031E-01 +5 1669.9130839 0.12948855136 +6 600.57534527 0.30959437289 +7 233.70021247 0.45115769216 +8 92.672443932 0.24579189033 S 4 - 1 571.57513675 -0.26895707881E-01 - 2 177.63686375 -0.12670989353 - 3 29.517767052 0.57699001719 - 4 12.824399795 0.56369075408 +1 571.57513675 -0.26895707881E-01 +2 177.63686375 -0.12670989353 +3 29.517767052 0.57699001719 +4 12.824399795 0.56369075408 S 2 - 1 19.848235841 -0.25132415534 - 2 3.4744018486 0.72905416980 +1 19.848235841 -0.25132415534 +2 3.4744018486 0.72905416980 S 1 - 1 1.5988910849 1.0000000 +1 1.5988910849 1.0000000 S 1 - 1 0.38333469387 1.0000000 +1 0.38333469387 1.0000000 S 1 - 1 0.14049742459 1.0000000 +1 0.14049742459 1.0000000 P 6 - 1 2815.3500566 0.25569026854E-02 - 2 666.92558298 0.20874026901E-01 - 3 214.34213188 0.98772096250E-01 - 4 80.246687942 0.28471821221 - 5 32.251081288 0.45003584934 - 6 13.106432562 0.24416091055 +1 2815.3500566 0.25569026854E-02 +2 666.92558298 0.20874026901E-01 +3 214.34213188 0.98772096250E-01 +4 80.246687942 0.28471821221 +5 32.251081288 0.45003584934 +6 13.106432562 0.24416091055 P 4 - 1 53.366108516 -0.21558456273E-01 - 2 8.1827777195 0.32662310638 - 3 3.6239945672 0.57740499319 - 4 1.6341591401 0.34301320826 +1 53.366108516 -0.21558456273E-01 +2 8.1827777195 0.32662310638 +3 3.6239945672 0.57740499319 +4 1.6341591401 0.34301320826 P 1 - 1 0.58418320228 1.0000000 +1 0.58418320228 1.0000000 P 1 - 1 0.23966269279 1.0000000 +1 0.23966269279 1.0000000 P 1 - 1 0.88785134803E-01 1.0000000 +1 0.88785134803E-01 1.0000000 D 5 - 1 151.82910279 0.93970276988E-02 - 2 44.839992523 0.64086503991E-01 - 3 16.328999510 0.21834238004 - 4 6.4305057612 0.40314789649 - 5 2.5048025169 0.41966491490 +1 151.82910279 0.93970276988E-02 +2 44.839992523 0.64086503991E-01 +3 16.328999510 0.21834238004 +4 6.4305057612 0.40314789649 +5 2.5048025169 0.41966491490 D 1 - 1 0.90271148434 1.0000000 +1 0.90271148434 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-0.24940920493 - 2 3.7616420178 0.71213119743 +1 21.203212766 -0.24940920493 +2 3.7616420178 0.71213119743 S 1 - 1 1.7735933962 1.0000000 +1 1.7735933962 1.0000000 S 1 - 1 0.45197413664 1.0000000 +1 0.45197413664 1.0000000 S 1 - 1 0.16613377099 1.0000000 +1 0.16613377099 1.0000000 P 6 - 1 3019.6955723 0.24971049798E-02 - 2 715.35481126 0.20419267596E-01 - 3 229.98328751 0.96897148309E-01 - 4 86.167844615 0.28053901252 - 5 34.667870802 0.44606390473 - 6 14.113870307 0.24410073923 +1 3019.6955723 0.24971049798E-02 +2 715.35481126 0.20419267596E-01 +3 229.98328751 0.96897148309E-01 +4 86.167844615 0.28053901252 +5 34.667870802 0.44606390473 +6 14.113870307 0.24410073923 P 4 - 1 57.085653082 -0.21855950710E-01 - 2 8.8193845840 0.32707075320 - 3 3.9340302872 0.57855229520 - 4 1.7998830384 0.33570987698 +1 57.085653082 -0.21855950710E-01 +2 8.8193845840 0.32707075320 +3 3.9340302872 0.57855229520 +4 1.7998830384 0.33570987698 P 1 - 1 0.66899410512 1.0000000 +1 0.66899410512 1.0000000 P 1 - 1 0.27136238231 1.0000000 +1 0.27136238231 1.0000000 P 1 - 1 0.10083790243 1.0000000 +1 0.10083790243 1.0000000 D 5 - 1 168.85370257 0.89663981988E-02 - 2 49.977949919 0.62062059316E-01 - 3 18.274913338 0.21474732384 - 4 7.2455694631 0.40335336746 - 5 2.8562315025 0.42208813080 +1 168.85370257 0.89663981988E-02 +2 49.977949919 0.62062059316E-01 +3 18.274913338 0.21474732384 +4 7.2455694631 0.40335336746 +5 2.8562315025 0.42208813080 D 1 - 1 1.0459621144 1.0000000 +1 1.0459621144 .17874813267 D 1 - 1 0.56865655 1.0000000 +1 0.56865655 1.0000000 D 1 - 1 0.22031490 1.0000000 +1 0.22031490 1.0000000 F 1 - 1 0.57083312 1.0000000 +1 0.57083312 1.0000000 KRYPTON S 8 - 1 600250.9757500 0.23740610399E-03 - 2 89976.6507810 0.18410240539E-02 - 3 20476.8142250 0.95795580699E-02 - 4 5796.1554078 0.39020650488E-01 - 5 1887.5913196 0.12772645628 - 6 679.11458519 0.30596521300 - 7 264.38244511 0.44857474437 - 8 104.88368574 0.24722957327 +1 600250.9757500 0.23740610399E-03 +2 89976.6507810 0.18410240539E-02 +3 20476.8142250 0.95795580699E-02 +4 5796.1554078 0.39020650488E-01 +5 1887.5913196 0.12772645628 +6 679.11458519 0.30596521300 +7 264.38244511 0.44857474437 +8 104.88368574 0.24722957327 S 4 - 1 641.47370764 -0.26745279805E-01 - 2 199.57524820 -0.12571122567 - 3 33.545462954 0.56483736390 - 4 14.683955144 0.55972765539 +1 641.47370764 -0.26745279805E-01 +2 199.57524820 -0.12571122567 +3 33.545462954 0.56483736390 +4 14.683955144 0.55972765539 S 2 - 1 22.603101860 -0.25298771800 - 2 4.0650682991 0.70992159965 +1 22.603101860 -0.25298771800 +2 4.0650682991 0.70992159965 S 1 - 1 1.9611027060 1.0000000 +1 1.9611027060 1.0000000 S 1 - 1 0.52465147979 1.0000000 +1 0.52465147979 1.0000000 S 1 - 1 0.19332399511 1.0000000 +1 0.19332399511 1.0000000 P 6 - 1 3232.9589614 0.24885607974E-02 - 2 765.96442694 0.20379007428E-01 - 3 246.33940810 0.96977188584E-01 - 4 92.365283041 0.28199960954 - 5 37.199509551 0.45116254358 - 6 15.172166534 0.24917131496 +1 3232.9589614 0.24885607974E-02 +2 765.96442694 0.20379007428E-01 +3 246.33940810 0.96977188584E-01 +4 92.365283041 0.28199960954 +5 37.199509551 0.45116254358 +6 15.172166534 0.24917131496 P 4 - 1 60.931321698 -0.22173603519E-01 - 2 9.4792600646 0.32838462778 - 3 4.2564686326 0.58124997120 - 4 1.9729313762 0.32863541783 +1 60.931321698 -0.22173603519E-01 +2 9.4792600646 0.32838462778 +3 4.2564686326 0.58124997120 +4 1.9729313762 0.32863541783 P 1 - 1 0.76337108716 1.0000000 +1 0.76337108716 1.0000000 P 1 - 1 0.30943625526 1.0000000 +1 0.30943625526 1.0000000 P 1 - 1 0.11569704458 1.0000000 +1 0.11569704458 1.0000000 D 5 - 1 186.41760904 0.86120284601E-02 - 2 55.274124345 0.60394406304E-01 - 3 20.283219120 0.21181331869 - 4 8.0884536976 0.40366293413 - 5 3.2214033853 0.42402860686 +1 186.41760904 0.86120284601E-02 +2 55.274124345 0.60394406304E-01 +3 20.283219120 0.21181331869 +4 8.0884536976 0.40366293413 +5 3.2214033853 0.42402860686 D 1 - 1 1.1952170102 1.0000000 +1 1.1952170102 .17441742274 D 1 - 1 0.6480000 1.0000000 +1 0.6480000 1.0000000 D 1 - 1 0.2510000 1.0000000 +1 0.2510000 1.0000000 F 1 - 1 0.6280000 1.0000000 +1 0.6280000 1.0000000 RUBIDIUM S 2 - 1 7.4744618040 0.26997866363 - 2 6.7296180594 -0.42629251814 +1 7.4744618040 0.26997866363 +2 6.7296180594 -0.42629251814 S 1 - 1 2.7816640004 1.0000000 +1 2.7816640004 1.0000000 S 1 - 1 0.53452175148 1.0000000 +1 0.53452175148 1.0000000 S 1 - 1 0.22368793034 1.0000000 +1 0.22368793034 1.0000000 S 1 - 1 0.32410407052E-01 1.0000000 +1 0.32410407052E-01 1.0000000 S 1 - 1 0.14171047424E-01 1.0000000 +1 0.14171047424E-01 1.0000000 P 4 - 1 5.6720643194 0.48114224135E-01 - 2 3.3320183956 -0.18485131426 - 3 0.80150054910 0.42811864954 - 4 0.36302220227 0.58673165411 +1 5.6720643194 0.48114224135E-01 +2 3.3320183956 -0.18485131426 +3 0.80150054910 0.42811864954 +4 0.36302220227 0.58673165411 P 1 - 1 0.15733924392 1.0000000 +1 0.15733924392 1.0000000 P 1 - 1 0.40000000000E-01 1.0000000 +1 0.40000000000E-01 1.0000000 P 1 - 1 0.16000000000E-01 1.0000000 +1 0.16000000000E-01 1.0000000 D 1 - 1 0.25907866956 1.0000000 +1 0.25907866956 0.76806746340E-01 D 1 - 1 0.42507438045E-01 1.0000000 +1 0.42507438045E-01 0.37846160487 D 1 - 1 0.11909276840E-01 1.0000000 +1 0.11909276840E-01 1.0000000 STRONTIUM S 2 - 1 10.000000000 -0.18530550262 - 2 8.5000000000 0.33970355376 +1 10.000000000 -0.18530550262 +2 8.5000000000 0.33970355376 S 1 - 1 3.0057048856 1.0000000 +1 3.0057048856 1.0000000 S 1 - 1 0.61161287650 1.0000000 +1 0.61161287650 1.0000000 S 1 - 1 0.27393841217 1.0000000 +1 0.27393841217 1.0000000 S 1 - 1 0.57435564563E-01 1.0000000 +1 0.57435564563E-01 1.0000000 S 1 - 1 0.23338198665E-01 1.0000000 +1 0.23338198665E-01 1.0000000 P 4 - 1 7.5883077869 0.33731690287E-01 - 2 3.6731307392 -0.20523185005 - 3 0.90496618455 0.49209972665 - 4 0.43310256408 0.62105296512 +1 7.5883077869 0.33731690287E-01 +2 3.6731307392 -0.20523185005 +3 0.90496618455 0.49209972665 +4 0.43310256408 0.62105296512 P 1 - 1 0.20222168964 1.0000000 +1 0.20222168964 1.0000000 P 1 - 1 0.72000000000E-01 1.0000000 +1 0.72000000000E-01 1.0000000 P 1 - 1 0.25000000000E-01 1.0000000 +1 0.25000000000E-01 1.0000000 D 3 - 1 3.6180810000 -0.75010000000E-02 - 2 0.99665600000 0.10809800000 - 3 0.39073500000 0.27854000000 +1 3.6180810000 -0.75010000000E-02 +2 0.99665600000 0.10809800000 +3 0.39073500000 0.27854000000 D 1 - 1 0.12277000000 1.0000000 +1 0.12277000000 1.0000000 D 1 - 1 0.36655000000E-01 1.0000000 +1 0.36655000000E-01 1.0000000 YTTRIUM S 2 - 1 10.000000000 -0.17487686796 - 2 8.5000000000 0.34152345084 +1 10.000000000 -0.17487686796 +2 8.5000000000 0.34152345084 S 1 - 1 3.3653905454 1.0000000 +1 3.3653905454 1.0000000 S 1 - 1 0.68860679385 1.0000000 +1 0.68860679385 1.0000000 S 1 - 1 0.31191502936 1.0000000 +1 0.31191502936 1.0000000 S 1 - 1 0.70326042567E-01 1.0000000 +1 0.70326042567E-01 1.0000000 S 1 - 1 0.27733859327E-01 1.0000000 +1 0.27733859327E-01 1.0000000 P 4 - 1 8.0554093616 0.36410978939E-01 - 2 4.0163458751 -0.20872572547 - 3 1.0232915404 0.48956929335 - 4 0.49843561636 0.60611943833 +1 8.0554093616 0.36410978939E-01 +2 4.0163458751 -0.20872572547 +3 1.0232915404 0.48956929335 +4 0.49843561636 0.60611943833 P 1 - 1 0.23307661842 1.0000000 +1 0.23307661842 1.0000000 P 1 - 1 0.80000000000E-01 1.0000000 +1 0.80000000000E-01 1.0000000 P 1 - 1 0.27000000000E-01 1.0000000 +1 0.27000000000E-01 1.0000000 D 3 - 1 3.9030833060 -0.98209792625E-02 - 2 1.1363234302 0.19183629664 - 3 0.45617043877 0.40597788539 +1 3.9030833060 -0.98209792625E-02 +2 1.1363234302 0.19183629664 +3 0.45617043877 0.40597788539 D 1 - 1 0.17470950748 1.0000000 +1 0.17470950748 1.0000000 D 1 - 1 0.61978796638E-01 1.0000000 +1 0.61978796638E-01 1.0000000 F 1 - 1 0.2651500 1.0000000 +1 0.2651500 1.0000000 ZIRCONIUM S 2 - 1 11.000000000 -0.19075595257 - 2 9.5000000000 0.33895588754 +1 11.000000000 -0.19075595257 +2 9.5000000000 0.33895588754 S 1 - 1 3.6383667759 1.0000000 +1 3.6383667759 1.0000000 S 1 - 1 0.76822026698 1.0000000 +1 0.76822026698 1.0000000 S 1 - 1 0.34036824036 1.0000000 +1 0.34036824036 1.0000000 S 1 - 1 0.75261298085E-01 1.0000000 +1 0.75261298085E-01 1.0000000 S 1 - 1 0.30131404705E-01 1.0000000 +1 0.30131404705E-01 1.0000000 P 4 - 1 8.6066305543 0.40404260236E-01 - 2 4.4400979958 -0.21187745201 - 3 1.1281026946 0.49164266891 - 4 0.54346076310 0.57303370658 +1 8.6066305543 0.40404260236E-01 +2 4.4400979958 -0.21187745201 +3 1.1281026946 0.49164266891 +4 0.54346076310 0.57303370658 P 1 - 1 0.25022406048 1.0000000 +1 0.25022406048 1.0000000 P 1 - 1 0.85000000000E-01 1.0000000 +1 0.85000000000E-01 1.0000000 P 1 - 1 0.29000000000E-01 1.0000000 +1 0.29000000000E-01 1.0000000 D 3 - 1 4.5567957795 -0.96190569023E-02 - 2 1.2904939797 0.20569990155 - 3 0.51646987222 0.41831381851 +1 4.5567957795 -0.96190569023E-02 +2 1.2904939797 0.20569990155 +3 0.51646987222 0.41831381851 D 1 - 1 0.19349797794 1.0000000 +1 0.19349797794 1.0000000 D 1 - 1 0.67309809967E-01 1.0000000 +1 0.67309809967E-01 1.0000000 F 1 - 1 0.3926100 1.0000000 +1 0.3926100 1.0000000 NIOBIUM S 2 - 1 12.000000000 -0.20219507530 - 2 10.500000000 0.33640105939 +1 12.000000000 -0.20219507530 +2 10.500000000 0.33640105939 S 1 - 1 3.9276062854 1.0000000 +1 3.9276062854 1.0000000 S 1 - 1 0.85976543258 1.0000000 +1 0.85976543258 1.0000000 S 1 - 1 0.39074087505 1.0000000 +1 0.39074087505 1.0000000 S 1 - 1 0.86387259879E-01 1.0000000 +1 0.86387259879E-01 1.0000000 S 1 - 1 0.32906200326E-01 1.0000000 +1 0.32906200326E-01 1.0000000 P 4 - 1 9.2056285646 0.43347689874E-01 - 2 4.8679632125 -0.21302479233 - 3 1.2442155792 0.48102127136 - 4 0.60390590312 0.53917858960 +1 9.2056285646 0.43347689874E-01 +2 4.8679632125 -0.21302479233 +3 1.2442155792 0.48102127136 +4 0.60390590312 0.53917858960 P 1 - 1 0.27967675553 1.0000000 +1 0.27967675553 1.0000000 P 1 - 1 0.90000000000E-01 1.0000000 +1 0.90000000000E-01 1.0000000 P 1 - 1 0.30000000000E-01 1.0000000 +1 0.30000000000E-01 1.0000000 D 3 - 1 4.6170975867 -0.13574476955E-01 - 2 1.5663438480 0.20374310496 - 3 0.66952425826 0.42997453105 +1 4.6170975867 -0.13574476955E-01 +2 1.5663438480 0.20374310496 +3 0.66952425826 0.42997453105 D 1 - 1 0.27140946867 1.0000000 +1 0.27140946867 1.0000000 D 1 - 1 0.10054426592 1.0000000 +1 0.10054426592 1.0000000 F 1 - 1 0.5227000 1.0000000 +1 0.5227000 1.0000000 MOLYBDENUM S 2 - 1 14.000000000 -0.22490043406 - 2 12.500000000 0.33151248555 +1 14.000000000 -0.22490043406 +2 12.500000000 0.33151248555 S 1 - 1 4.0921501803 1.0000000 +1 4.0921501803 1.0000000 S 1 - 1 0.97053602586 1.0000000 +1 0.97053602586 1.0000000 S 1 - 1 0.44217620170 1.0000000 +1 0.44217620170 1.0000000 S 1 - 1 0.92915024334E-01 1.0000000 +1 0.92915024334E-01 1.0000000 S 1 - 1 0.35016314389E-01 1.0000000 +1 0.35016314389E-01 1.0000000 P 4 - 1 8.8931117915 0.69994449475E-01 - 2 5.4689112270 -0.23547141883 - 3 1.3548473007 0.46315460007 - 4 0.65494867461 0.48820184710 +1 8.8931117915 0.69994449475E-01 +2 5.4689112270 -0.23547141883 +3 1.3548473007 0.46315460007 +4 0.65494867461 0.48820184710 P 1 - 1 0.30428197472 1.0000000 +1 0.30428197472 1.0000000 P 1 - 1 0.10000000000 1.0000000 +1 0.10000000000 1.0000000 P 1 - 1 0.33000000000E-01 1.0000000 +1 0.33000000000E-01 1.0000000 D 3 - 1 5.0044445497 -0.21587364862E-01 - 2 1.7736823324 0.20958680086 - 3 0.76950591696 0.43730880599 +1 5.0044445497 -0.21587364862E-01 +2 1.7736823324 0.20958680086 +3 0.76950591696 0.43730880599 D 1 - 1 0.31530878939 1.0000000 +1 0.31530878939 1.0000000 D 1 - 1 0.11754374390 1.0000000 +1 0.11754374390 1.0000000 F 1 - 1 0.6554500 1.0000000 +1 0.6554500 1.0000000 TECHNETIUM S 2 - 1 15.000000000 -0.19945408941 - 2 12.910581694 0.33689922245 +1 15.000000000 -0.19945408941 +2 12.910581694 0.33689922245 S 1 - 1 4.4493321158 1.0000000 +1 4.4493321158 1.0000000 S 1 - 1 1.0548409451 1.0000000 +1 1.0548409451 1.0000000 S 1 - 1 0.47909677246 1.0000000 +1 0.47909677246 1.0000000 S 1 - 1 0.99124162989E-01 1.0000000 +1 0.99124162989E-01 1.0000000 S 1 - 1 0.36882799789E-01 1.0000000 +1 0.36882799789E-01 1.0000000 P 4 - 1 10.027138011 0.61481602710E-01 - 2 5.8463419741 -0.23600729385 - 3 1.4968345491 0.47746483995 - 4 0.72934632066 0.50731543496 +1 10.027138011 0.61481602710E-01 +2 5.8463419741 -0.23600729385 +3 1.4968345491 0.47746483995 +4 0.72934632066 0.50731543496 P 1 - 1 0.33913558879 1.0000000 +1 0.33913558879 1.0000000 P 1 - 1 0.11000000000 1.0000000 +1 0.11000000000 1.0000000 P 1 - 1 0.35000000000E-01 1.0000000 +1 0.35000000000E-01 1.0000000 D 3 - 1 5.0906268699 -0.32176405405E-01 - 2 2.0156178510 0.21280802536 - 3 0.88113887240 0.44403309175 +1 5.0906268699 -0.32176405405E-01 +2 2.0156178510 0.21280802536 +3 0.88113887240 0.44403309175 D 1 - 1 0.36427094833 1.0000000 +1 0.36427094833 1.0000000 D 1 - 1 0.13678402297 1.0000000 +1 0.13678402297 1.0000000 F 1 - 1 0.7908500 1.0000000 +1 0.7908500 1.0000000 RUTHENIUM S 2 - 1 16.000000000 -0.20634002919 - 2 13.910581694 0.33550437725 +1 16.000000000 -0.20634002919 +2 13.910581694 0.33550437725 S 1 - 1 4.7967971407 1.0000000 +1 4.7967971407 1.0000000 S 1 - 1 1.1555425594 1.0000000 +1 1.1555425594 1.0000000 S 1 - 1 0.52455741182 1.0000000 +1 0.52455741182 1.0000000 S 1 - 1 0.10734572646 1.0000000 +1 0.10734572646 1.0000000 S 1 - 1 0.39432760192E-01 1.0000000 +1 0.39432760192E-01 1.0000000 P 4 - 1 11.187208671 0.53225073263E-01 - 2 6.2477688734 -0.22731662050 - 3 1.6279472859 0.47869486056 - 4 0.79326493538 0.50213311567 +1 11.187208671 0.53225073263E-01 +2 6.2477688734 -0.22731662050 +3 1.6279472859 0.47869486056 +4 0.79326493538 0.50213311567 P 1 - 1 0.36707276865 1.0000000 +1 0.36707276865 1.0000000 P 1 - 1 0.11500000000 1.0000000 +1 0.11500000000 1.0000000 P 1 - 1 0.37000000000E-01 1.0000000 +1 0.37000000000E-01 1.0000000 D 3 - 1 5.7341846619 -0.35266111560E-01 - 2 2.2483686294 0.21802502222 - 3 0.98376978359 0.44709565013 +1 5.7341846619 -0.35266111560E-01 +2 2.2483686294 0.21802502222 +3 0.98376978359 0.44709565013 D 1 - 1 0.40379445583 1.0000000 +1 0.40379445583 1.0000000 D 1 - 1 0.14978618173 1.0000000 +1 0.14978618173 1.0000000 F 1 - 1 0.9431400 1.0000000 +1 0.9431400 1.0000000 RHODIUM S 2 - 1 17.000000000 -0.16690803139 - 2 13.910581694 0.34235001652 +1 17.000000000 -0.16690803139 +2 13.910581694 0.34235001652 S 1 - 1 5.2481265288 1.0000000 +1 5.2481265288 1.0000000 S 1 - 1 1.2262575928 1.0000000 +1 1.2262575928 1.0000000 S 1 - 1 0.53930216349 1.0000000 +1 0.53930216349 1.0000000 S 1 - 1 0.10130730377 1.0000000 +1 0.10130730377 1.0000000 S 1 - 1 0.37124139005E-01 1.0000000 +1 0.37124139005E-01 1.0000000 P 4 - 1 11.767103631 0.59494859388E-01 - 2 6.7485133083 -0.23735853477 - 3 1.7502679834 0.49019334303 - 4 0.84321166133 0.50623933751 +1 11.767103631 0.59494859388E-01 +2 6.7485133083 -0.23735853477 +3 1.7502679834 0.49019334303 +4 0.84321166133 0.50623933751 P 1 - 1 0.38295544759 1.0000000 +1 0.38295544759 1.0000000 P 1 - 1 0.11500000000 1.0000000 +1 0.11500000000 1.0000000 P 1 - 1 0.37000000000E-01 1.0000000 +1 0.37000000000E-01 1.0000000 D 4 - 1 19.857830136 0.66960778187E-02 - 2 10.061378139 -0.21981738213E-01 - 3 2.2619546477 0.37918706236 - 4 0.97098845035 0.67289976592 +1 19.857830136 0.66960778187E-02 +2 10.061378139 -0.21981738213E-01 +3 2.2619546477 0.37918706236 +4 0.97098845035 0.67289976592 D 1 - 1 0.38391195297 1.0000000 +1 0.38391195297 1.0000000 D 1 - 1 0.13537026904 1.0000000 +1 0.13537026904 1.0000000 F 1 - 1 1.0949900 1.0000000 +1 1.0949900 1.0000000 PALLADIUM S 2 - 1 18.000000000 -0.16605388598 - 2 14.662134308 0.34899955055 +1 18.000000000 -0.16605388598 +2 14.662134308 0.34899955055 S 1 - 1 5.6388709265 1.0000000 +1 5.6388709265 1.0000000 S 1 - 1 1.3198953252 1.0000000 +1 1.3198953252 1.0000000 S 1 - 1 0.57817908509 1.0000000 +1 0.57817908509 1.0000000 S 1 - 1 0.10352166239 1.0000000 +1 0.10352166239 1.0000000 S 1 - 1 0.37548442674E-01 1.0000000 +1 0.37548442674E-01 1.0000000 P 4 - 1 12.552899300 0.61728998206E-01 - 2 7.2444496380 -0.24178626753 - 3 1.8905941078 0.49453200915 - 4 0.90737168760 0.50454362626 +1 12.552899300 0.61728998206E-01 +2 7.2444496380 -0.24178626753 +3 1.8905941078 0.49453200915 +4 0.90737168760 0.50454362626 P 1 - 1 0.40877210813 1.0000000 +1 0.40877210813 1.0000000 P 1 - 1 0.11500000000 1.0000000 +1 0.11500000000 1.0000000 P 1 - 1 0.37000000000E-01 1.0000000 +1 0.37000000000E-01 1.0000000 D 4 - 1 22.357457575 0.39559479546E-02 - 2 10.682526382 -0.14039011601E-01 - 3 2.4858232550 0.24219476776 - 4 1.0735333903 0.42580283281 +1 22.357457575 0.39559479546E-02 +2 10.682526382 -0.14039011601E-01 +3 2.4858232550 0.24219476776 +4 1.0735333903 0.42580283281 D 1 - 1 0.42613842853 1.0000000 +1 0.42613842853 1.0000000 D 1 - 1 0.15046355385 1.0000000 +1 0.15046355385 1.0000000 F 1 - 1 1.2462900 1.0000000 +1 1.2462900 1.0000000 SILVER S 2 - 1 19.000000000 -0.16600104141 - 2 15.428199933 0.35665095918 +1 19.000000000 -0.16600104141 +2 15.428199933 0.35665095918 S 1 - 1 6.0553507268 1.0000000 +1 6.0553507268 1.0000000 S 1 - 1 1.4162368935 1.0000000 +1 1.4162368935 1.0000000 S 1 - 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-0.14212074843E-01 - 3 3.0507394903 0.24961756436 - 4 1.3622028524 0.44905635176 +1 30.380789793 0.32545123835E-02 +2 11.474551578 -0.14212074843E-01 +3 3.0507394903 0.24961756436 +4 1.3622028524 0.44905635176 D 1 - 1 0.56399409888 1.0000000 +1 0.56399409888 1.0000000 D 1 - 1 0.20916686535 1.0000000 +1 0.20916686535 1.0000000 F 1 - 1 1.5981300 1.0000000 +1 1.5981300 1.0000000 INDIUM S 4 - 1 847.79276774 0.12432052471E-03 - 2 72.041054824 0.23600367607E-02 - 3 41.061316522 -0.85588299453E-02 - 4 12.407609713 0.62952032489 +1 847.79276774 0.12432052471E-03 +2 72.041054824 0.23600367607E-02 +3 41.061316522 -0.85588299453E-02 +4 12.407609713 0.62952032489 S 2 - 1 11.640316941 1.5543429200 - 2 6.3695642727 0.67492488361 +1 11.640316941 1.5543429200 +2 6.3695642727 0.67492488361 S 1 - 1 1.7063236353 1.0000000 +1 1.7063236353 1.0000000 S 1 - 1 0.78666967936 1.0000000 +1 0.78666967936 1.0000000 S 1 - 1 0.16965196873 1.0000000 +1 0.16965196873 1.0000000 S 1 - 1 0.62074858667E-01 1.0000000 +1 0.62074858667E-01 1.0000000 P 3 - 1 268.28136685 0.11542193636E-03 - 2 14.781553782 0.77779830292E-01 - 3 8.8041476194 -0.28332389472 +1 268.28136685 0.11542193636E-03 +2 14.781553782 0.77779830292E-01 +3 8.8041476194 -0.28332389472 P 3 - 1 2.3717277227 0.47896111744 - 2 1.1927065422 0.48293819961 - 3 0.58352812041 0.16843883728 +1 2.3717277227 0.47896111744 +2 1.1927065422 0.48293819961 +3 0.58352812041 0.16843883728 P 1 - 1 0.23280968310 1.0000000 +1 0.23280968310 1.0000000 P 1 - 1 0.88674065208E-01 1.0000000 +1 0.88674065208E-01 1.0000000 P 1 - 1 0.33598828267E-01 1.0000000 +1 0.33598828267E-01 1.0000000 D 6 - 1 94.282575063 0.43652729696E-03 - 2 19.716431102 0.63918753088 - 3 19.600106824 -0.64663115577 - 4 3.5643186737 0.21187579614 - 5 1.7017801400 0.42129321741 - 6 0.76456615531 0.38418127707 +1 94.282575063 0.43652729696E-03 +2 19.716431102 0.63918753088 +3 19.600106824 -0.64663115577 +4 3.5643186737 0.21187579614 +5 1.7017801400 0.42129321741 +6 0.76456615531 0.38418127707 D 1 - 1 0.31826765584 1.0000000 +1 0.31826765584 1.0000000 D 1 - 1 0.10000000000 1.0000000 +1 0.10000000000 1.0000000 F 1 - 1 0.26415991 1.0000000 +1 0.9000000 1.0000000 F 1 - 1 0.9000000 1.0000000 +1 0.26415991 1.0000000 TIN S 4 - 1 1577.0715931 0.17042767713E-03 - 2 235.26601078 0.81467057272E-03 - 3 38.206330645 -0.39057904293E-02 - 4 13.097031765 0.53245922343 +1 1577.0715931 0.17042767713E-03 +2 235.26601078 0.81467057272E-03 +3 38.206330645 -0.39057904293E-02 +4 13.097031765 0.53245922343 S 2 - 1 11.681492759 1.5435287275 - 2 5.9647604361 0.76421510041 +1 11.681492759 1.5435287275 +2 5.9647604361 0.76421510041 S 1 - 1 1.8891070740 1.0000000 +1 1.8891070740 1.0000000 S 1 - 1 0.88514080630 1.0000000 +1 0.88514080630 1.0000000 S 1 - 1 0.20500105152 1.0000000 +1 0.20500105152 1.0000000 S 1 - 1 0.76748551032E-01 1.0000000 +1 0.76748551032E-01 1.0000000 P 3 - 1 221.55767496 0.31125177983E-03 - 2 21.084021433 0.31108097016E-01 - 3 8.7600138521 -0.27571560918 +1 221.55767496 0.31125177983E-03 +2 21.084021433 0.31108097016E-01 +3 8.7600138521 -0.27571560918 P 3 - 1 2.5912909722 0.45912328666 - 2 1.3426801157 0.49682867217 - 3 0.67732735829 0.18962377821 +1 2.5912909722 0.45912328666 +2 1.3426801157 0.49682867217 +3 0.67732735829 0.18962377821 P 1 - 1 0.29418756752 1.0000000 +1 0.29418756752 1.0000000 P 1 - 1 0.11863762052 1.0000000 +1 0.11863762052 1.0000000 P 1 - 1 0.46215750632E-01 1.0000000 +1 0.46215750632E-01 1.0000000 D 6 - 1 108.33210154 0.46561853277E-03 - 2 23.703936630 0.54063163067E-01 - 3 22.339843906 -0.58928768877E-01 - 4 4.0874834028 0.19588500896 - 5 1.9737354146 0.42301799185 - 6 0.90158257692 0.39252716176 +1 108.33210154 0.46561853277E-03 +2 23.703936630 0.54063163067E-01 +3 22.339843906 -0.58928768877E-01 +4 4.0874834028 0.19588500896 +5 1.9737354146 0.42301799185 +6 0.90158257692 0.39252716176 D 1 - 1 0.38237153649 1.0000000 +1 0.38237153649 1.0000000 D 1 - 1 0.12000000000 1.0000000 +1 0.12000000000 1.0000000 F 1 - 1 0.2939284850 1.0000000 +1 1.0000000 1.0000000 F 1 - 1 1.0000000 1.0000000 +1 0.2939284850 1.0000000 ANTIMONY S 4 - 1 1612.4199933 0.28540380783E-03 - 2 238.84452097 0.13393778746E-02 - 3 23.998118809 -0.49388154574E-01 - 4 15.193124213 0.43392227254 +1 1612.4199933 0.28540380783E-03 +2 238.84452097 0.13393778746E-02 +3 23.998118809 -0.49388154574E-01 +4 15.193124213 0.43392227254 S 2 - 1 11.736409733 0.92125519965 - 2 6.5259774794 0.79235280226 +1 11.736409733 0.92125519965 +2 6.5259774794 0.79235280226 S 1 - 1 2.0247451872 1.0000000 +1 2.0247451872 1.0000000 S 1 - 1 0.97113418587 1.0000000 +1 0.97113418587 1.0000000 S 1 - 1 0.24254333998 1.0000000 +1 0.24254333998 1.0000000 S 1 - 1 0.92206608177E-01 1.0000000 +1 0.92206608177E-01 1.0000000 P 3 - 1 215.68393354 0.26051823221E-03 - 2 16.374479088 0.73728000195E-01 - 3 9.7216283345 -0.27230028128 +1 215.68393354 0.26051823221E-03 +2 16.374479088 0.73728000195E-01 +3 9.7216283345 -0.27230028128 P 3 - 1 2.7982643154 0.46472692374 - 2 1.4711045033 0.50364242075 - 3 0.75165385301 0.18706666294 +1 2.7982643154 0.46472692374 +2 1.4711045033 0.50364242075 +3 0.75165385301 0.18706666294 P 1 - 1 0.33168699849 1.0000000 +1 0.33168699849 1.0000000 P 1 - 1 0.13931606366 1.0000000 +1 0.13931606366 1.0000000 P 1 - 1 0.56399307526E-01 1.0000000 +1 0.56399307526E-01 1.0000000 D 6 - 1 115.90312253 0.53140915051E-03 - 2 30.474233720 0.59411139166E-02 - 3 18.228418239 -0.10563706947E-01 - 4 4.3291456646 0.20348177341 - 5 2.1294818496 0.42748378928 - 6 0.99682636692 0.38539560809 +1 115.90312253 0.53140915051E-03 +2 30.474233720 0.59411139166E-02 +3 18.228418239 -0.10563706947E-01 +4 4.3291456646 0.20348177341 +5 2.1294818496 0.42748378928 +6 0.99682636692 0.38539560809 D 1 - 1 0.43347239863 1.0000000 +1 0.43347239863 1.0000000 D 1 - 1 0.14000000000 1.0000000 +1 0.14000000000 1.0000000 F 1 - 1 0.32369706 1.0000000 +1 1.1000000 1.0000000 F 1 - 1 1.1000000 1.0000000 +1 0.32369706 1.0000000 TELLURIUM S 5 - 1 6213.2001650 0.17392073280E-03 - 2 920.89640017 0.11933589842E-02 - 3 199.28042708 0.36256556777E-02 - 4 24.774233098 -0.59791033012E-01 - 5 14.838199169 0.95943203263 +1 6213.2001650 0.17392073280E-03 +2 920.89640017 0.11933589842E-02 +3 199.28042708 0.36256556777E-02 +4 24.774233098 -0.59791033012E-01 +5 14.838199169 0.95943203263 S 2 - 1 12.278761954 0.75942429936 - 2 6.3807845532 0.35331689542 +1 12.278761954 0.75942429936 +2 6.3807845532 0.35331689542 S 1 - 1 2.2228405205 1.0000000 +1 2.2228405205 1.0000000 S 1 - 1 1.0776043442 1.0000000 +1 1.0776043442 1.0000000 S 1 - 1 0.28136649025 1.0000000 +1 0.28136649025 1.0000000 S 1 - 1 0.10781573341 1.0000000 +1 0.10781573341 1.0000000 P 3 - 1 204.29400852 0.40605406751E-03 - 2 18.208759358 0.60255451613E-01 - 3 9.9211024302 -0.27491671277 +1 204.29400852 0.40605406751E-03 +2 18.208759358 0.60255451613E-01 +3 9.9211024302 -0.27491671277 P 3 - 1 3.1441528685 0.43154849974 - 2 1.7220884031 0.55403079110 - 3 0.89098945714 0.24087311227 +1 3.1441528685 0.43154849974 +2 1.7220884031 0.55403079110 +3 0.89098945714 0.24087311227 P 1 - 1 0.39804719568 1.0000000 +1 0.39804719568 1.0000000 P 1 - 1 0.16538785242 1.0000000 +1 0.16538785242 1.0000000 P 1 - 1 0.65082695586E-01 1.0000000 +1 0.65082695586E-01 1.0000000 D 6 - 1 121.51055249 0.63490629024E-03 - 2 32.968794396 0.61811936324E-02 - 3 19.249862451 -0.88929825218E-02 - 4 4.7198407254 0.20159884764 - 5 2.3428061416 0.42976049013 - 6 1.1135379412 0.38247126751 +1 121.51055249 0.63490629024E-03 +2 32.968794396 0.61811936324E-02 +3 19.249862451 -0.88929825218E-02 +4 4.7198407254 0.20159884764 +5 2.3428061416 0.42976049013 +6 1.1135379412 0.38247126751 D 1 - 1 0.49200061510 1.0000000 +1 0.49200061510 1.0000000 D 1 - 1 0.16000000000 1.0000000 +1 0.16000000000 1.0000000 F 1 - 1 0.38255757 1.0000000 +1 1.8500000 1.0000000 F 1 - 1 1.8500000 1.0000000 +1 0.38255757 1.0000000 IODINE S 5 - 1 5899.5791533 0.24188269271E-03 - 2 898.54238765 0.15474041742E-02 - 3 200.37237912 0.42836684457E-02 - 4 31.418053840 -0.39417936275E-01 - 5 15.645987838 0.96086691992 +1 5899.5791533 0.24188269271E-03 +2 898.54238765 0.15474041742E-02 +3 200.37237912 0.42836684457E-02 +4 31.418053840 -0.39417936275E-01 +5 15.645987838 0.96086691992 S 2 - 1 11.815741857 0.75961524091 - 2 6.4614458287 0.42495501835 +1 11.815741857 0.75961524091 +2 6.4614458287 0.42495501835 S 1 - 1 2.3838067579 1.0000000 +1 2.3838067579 1.0000000 S 1 - 1 1.1712089662 1.0000000 +1 1.1712089662 1.0000000 S 1 - 1 0.32115875757 1.0000000 +1 0.32115875757 1.0000000 S 1 - 1 0.12387919364 1.0000000 -P 3 - 1 197.30030547 0.73951226905E-03 - 2 20.061411349 0.66168450008E-01 - 3 9.7631460485 -0.28554662348 +1 0.12387919364 1.0000000 P 4 - 1 12.984316904 -0.49096186164E-01 - 2 3.6199503008 0.38914432482 - 3 2.0232273090 0.65610817262 - 4 1.0367490559 0.31803551647 +1 12.984316904 -0.49096186164E-01 +2 3.6199503008 0.38914432482 +3 2.0232273090 0.65610817262 +4 1.0367490559 0.31803551647 +P 3 +1 197.30030547 0.73951226905E-03 +2 20.061411349 0.66168450008E-01 +3 9.7631460485 -0.28554662348 P 1 - 1 0.45937816000 1.0000000 +1 0.45937816000 1.0000000 P 1 - 1 0.19116532928 1.0000000 +1 0.19116532928 1.0000000 P 1 - 1 0.74878813023E-01 1.0000000 +1 0.74878813023E-01 1.0000000 D 6 - 1 119.12671745 0.82596039573E-03 - 2 33.404240134 0.68377675770E-02 - 3 17.805918203 -0.10308158997E-01 - 4 4.8990510353 0.22670457658 - 5 2.4516753106 0.44180113937 - 6 1.1820693432 0.36775472225 +1 119.12671745 0.82596039573E-03 +2 33.404240134 0.68377675770E-02 +3 17.805918203 -0.10308158997E-01 +4 4.8990510353 0.22670457658 +5 2.4516753106 0.44180113937 +6 1.1820693432 0.36775472225 D 1 - 1 0.52923110068 1.0000000 +1 0.52923110068 1.0000000 D 1 - 1 0.17000000000 1.0000000 +1 0.17000000000 1.0000000 F 1 - 1 0.44141808 1.0000000 +1 2.1800000 1.0000000 F 1 - 1 2.1800000 1.0000000 +1 0.44141808 1.0000000 XENON S 5 - 1 6420.2481656 0.25092173886E-03 - 2 983.54530664 0.16251948178E-02 - 3 219.43881364 0.46037106451E-02 - 4 23.012587807 -0.14698707182 - 5 18.048324490 0.57524870348 +1 6420.2481656 0.25092173886E-03 +2 983.54530664 0.16251948178E-02 +3 219.43881364 0.46037106451E-02 +4 23.012587807 -0.14698707182 +5 18.048324490 0.57524870348 S 2 - 1 11.752550163 0.66038420156 - 2 6.2390917199 0.38470524721 +1 11.752550163 0.66038420156 +2 6.2390917199 0.38470524721 S 1 - 1 2.6257211320 1.0000000 +1 2.6257211320 1.0000000 S 1 - 1 1.2905042943 1.0000000 +1 1.2905042943 1.0000000 S 1 - 1 0.36204185060 1.0000000 +1 0.36204185060 1.0000000 S 1 - 1 0.14069888091 1.0000000 -P 3 - 1 193.81432545 0.95394802497E-03 - 2 21.725228086 0.57393353332E-01 - 3 9.8891605641 -0.27974266640 +1 0.14069888091 1.0000000 P 4 - 1 13.960683826 -0.50950157807E-01 - 2 4.0928947097 0.36669211800 - 3 2.2546815460 0.72619456861 - 4 1.1546596184 0.35555871740 +1 13.960683826 -0.50950157807E-01 +2 4.0928947097 0.36669211800 +3 2.2546815460 0.72619456861 +4 1.1546596184 0.35555871740 +P 3 +1 193.81432545 0.95394802497E-03 +2 21.725228086 0.57393353332E-01 +3 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1.0000000 +1 0.52000000000E-01 1.0000000 D 4 - 1 8.2945059487 0.69648222110E-01 - 2 6.3060397430 -0.16444229630 - 3 1.4890109110 0.55154541033 - 4 0.67315390607 0.88461370291 +1 8.2945059487 0.69648222110E-01 +2 6.3060397430 -0.16444229630 +3 1.4890109110 0.55154541033 +4 0.67315390607 0.88461370291 D 1 - 1 0.28590805222 1.0000000 +1 0.28590805222 1.0000000 D 1 - 1 0.11058012051 1.0000000 +1 0.11058012051 1.0000000 F 1 - 1 0.5506500 1.0000000 +1 0.5506500 1.0000000 IRIDIUM S 3 - 1 30.000000000 0.30797903228 - 2 27.000000000 -0.46726361781 - 3 13.961973911 0.47161003146 +1 30.000000000 0.30797903228 +2 27.000000000 -0.46726361781 +3 13.961973911 0.47161003146 S 1 - 1 5.3956977802 1.0000000 +1 5.3956977802 1.0000000 S 1 - 1 1.2149128721 1.0000000 +1 1.2149128721 1.0000000 S 1 - 1 0.55885743756 1.0000000 +1 0.55885743756 1.0000000 S 1 - 1 0.14097974313 1.0000000 +1 0.14097974313 1.0000000 S 1 - 1 0.50021924989E-01 1.0000000 +1 0.50021924989E-01 1.0000000 P 4 - 1 15.902664143 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-0.42226758774 +3 14.408318564 0.44361581995 S 1 - 1 5.5335788010 1.0000000 +1 5.5335788010 1.0000000 S 1 - 1 1.2986438223 1.0000000 +1 1.2986438223 1.0000000 S 1 - 1 0.58759393108 1.0000000 +1 0.58759393108 1.0000000 S 1 - 1 0.13845587261 1.0000000 +1 0.13845587261 1.0000000 S 1 - 1 0.49204459888E-01 1.0000000 +1 0.49204459888E-01 1.0000000 P 4 - 1 15.500000000 -0.15672718629 - 2 14.000000000 0.23853412989 - 3 6.1161212339 -0.31041379733 - 4 1.5715586385 0.56473525089 +1 15.500000000 -0.15672718629 +2 14.000000000 0.23853412989 +3 6.1161212339 -0.31041379733 +4 1.5715586385 0.56473525089 P 1 - 1 0.75132510781 1.0000000 +1 0.75132510781 1.0000000 P 1 - 1 0.33306466812 1.0000000 +1 0.33306466812 1.0000000 P 1 - 1 0.57000000000E-01 1.0000000 +1 0.57000000000E-01 1.0000000 D 4 - 1 8.3207937611 0.62945798646E-01 - 2 7.4207226520 -0.90271847072E-01 - 3 1.6570410639 0.16812526416 - 4 0.73943569960 0.25045416970 +1 8.3207937611 0.62945798646E-01 +2 7.4207226520 -0.90271847072E-01 +3 1.6570410639 0.16812526416 +4 0.73943569960 0.25045416970 D 1 - 1 0.30510856008 1.0000000 +1 0.30510856008 1.0000000 D 1 - 1 0.11350405268 1.0000000 +1 0.11350405268 1.0000000 F 1 - 1 0.6681300 1.0000000 +1 0.6681300 1.0000000 GOLD S 3 - 1 30.000000000 0.20749231108 - 2 27.000000000 -0.33267893394 - 3 14.746824331 0.38302817958 +1 30.000000000 0.20749231108 +2 27.000000000 -0.33267893394 +3 14.746824331 0.38302817958 S 1 - 1 5.6017248938 1.0000000 +1 5.6017248938 1.0000000 S 1 - 1 1.3874162443 1.0000000 +1 1.3874162443 1.0000000 S 1 - 1 0.62923031957 1.0000000 +1 0.62923031957 1.0000000 S 1 - 1 0.14027517613 1.0000000 +1 0.14027517613 1.0000000 S 1 - 1 0.49379413761E-01 1.0000000 +1 0.49379413761E-01 1.0000000 P 4 - 1 15.500000000 0.15001711880 - 2 14.000000000 -0.23609813183 - 3 6.4227368205 0.31458896948 - 4 1.6595601681 -0.57279670446 +1 15.500000000 0.15001711880 +2 14.000000000 -0.23609813183 +3 6.4227368205 0.31458896948 +4 1.6595601681 -0.57279670446 P 1 - 1 0.79402913993 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0.43157661160 +2 1.0331857851 0.39230403853 +3 0.53837445996 0.14007406820 P 1 - 1 0.24446611676 1.0000000 +1 0.24446611676 1.0000000 P 1 - 1 0.90785377260E-01 1.0000000 +1 0.90785377260E-01 1.0000000 P 1 - 1 0.33401321498E-01 1.0000000 +1 0.33401321498E-01 1.0000000 D 6 - 1 57.606819928 0.16054811114E-03 - 2 9.7368866667 0.24456562496E-01 - 3 6.9256201679 -0.69914775031E-01 - 4 2.1396230731 0.19496269490 - 5 1.0836187110 0.29731629705 - 6 0.52356298209 0.23728708102 +1 57.606819928 0.16054811114E-03 +2 9.7368866667 0.24456562496E-01 +3 6.9256201679 -0.69914775031E-01 +4 2.1396230731 0.19496269490 +5 1.0836187110 0.29731629705 +6 0.52356298209 0.23728708102 D 1 - 1 0.23842309375 1.0000000 +1 0.23842309375 1.0000000 D 1 - 1 0.95000000000E-01 1.0000000 +1 0.95000000000E-01 1.0000000 F 1 - 1 0.2843500 1.0000000 +1 0.9500000 1.0000000 F 1 - 1 0.9500000 1.0000000 +1 0.2843500 1.0000000 LEAD S 4 - 1 591.61124370 0.22126521076E-03 - 2 46.757232559 0.56961959130E-02 - 3 20.746462696 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23.094002965 -0.70404410177E-01 +2 6.9707398381 0.97886540086 S 1 - 1 1.8497377593 1.0000000 +1 1.8497377593 1.0000000 S 1 - 1 0.93082999263 1.0000000 +1 0.93082999263 1.0000000 S 1 - 1 0.28673026462 1.0000000 +1 0.28673026462 1.0000000 S 1 - 1 0.10979212169 1.0000000 -P 3 - 1 253.99024497 0.83876362116E-04 - 2 9.8712718748 0.24572710458 - 3 7.4489893496 -0.44297763661 +1 0.10979212169 1.0000000 P 4 - 1 8.9027395407 -0.13798250445 - 2 5.7414667465 0.26304005326 - 3 1.9896329823 0.66225846161 - 4 0.94703210822 0.39547051892 +1 8.9027395407 -0.13798250445 +2 5.7414667465 0.26304005326 +3 1.9896329823 0.66225846161 +4 0.94703210822 0.39547051892 +P 3 +1 253.99024497 0.83876362116E-04 +2 9.8712718748 0.24572710458 +3 7.4489893496 -0.44297763661 P 1 - 1 0.37071136280 1.0000000 +1 0.37071136280 1.0000000 P 1 - 1 0.15554706086 1.0000000 +1 0.15554706086 1.0000000 P 1 - 1 0.61173720818E-01 1.0000000 +1 0.61173720818E-01 1.0000000 D 6 - 1 67.943077046 0.48919125336E-03 - 2 14.914219894 0.10157120776E-01 - 3 7.2973948305 -0.69943263066E-01 - 4 2.6826784400 0.26244730680 - 5 1.4374143009 0.42702361494 - 6 0.73903797417 0.32502435477 +1 67.943077046 0.48919125336E-03 +2 14.914219894 0.10157120776E-01 +3 7.2973948305 -0.69943263066E-01 +4 2.6826784400 0.26244730680 +5 1.4374143009 0.42702361494 +6 0.73903797417 0.32502435477 D 1 - 1 0.35838153281 1.0000000 +1 0.35838153281 1.0000000 D 1 - 1 0.15000000000 1.0000000 +1 0.15000000000 1.0000000 F 1 - 1 0.3327500 1.0000000 +1 1.4000000 1.0000000 F 1 - 1 1.4000000 1.0000000 +1 0.3327500 1.0000000 ASTATINE S 5 - 1 3635.9809356 0.12571463494E-03 - 2 537.64129823 0.75950883820E-03 - 3 91.600030756 0.25790982348E-02 - 4 20.200005804 -0.54772187699 - 5 16.893873824 0.78417507786 +1 3635.9809356 0.12571463494E-03 +2 537.64129823 0.75950883820E-03 +3 91.600030756 0.25790982348E-02 +4 20.200005804 -0.54772187699 +5 16.893873824 0.78417507786 S 2 - 1 18.177216938 -0.13023627002 - 2 7.2317852082 0.96473566747 +1 18.177216938 -0.13023627002 +2 7.2317852082 0.96473566747 S 1 - 1 1.9496199739 1.0000000 +1 1.9496199739 1.0000000 S 1 - 1 0.99226695236 1.0000000 +1 0.99226695236 1.0000000 S 1 - 1 0.31957178881 1.0000000 +1 0.31957178881 1.0000000 S 1 - 1 0.12342539809 1.0000000 -P 3 - 1 216.81518928 0.16975297090E-03 - 2 10.592298115 0.22683755793 - 3 7.4596585430 -0.47336848377 +1 0.12342539809 1.0000000 P 4 - 1 8.9484156471 -0.15012953475 - 2 5.9694592464 0.27048141788 - 3 2.1099088209 0.63671217722 - 4 1.0236370373 0.38057472615 +1 8.9484156471 -0.15012953475 +2 5.9694592464 0.27048141788 +3 2.1099088209 0.63671217722 +4 1.0236370373 0.38057472615 +P 3 +1 216.81518928 0.16975297090E-03 +2 10.592298115 0.22683755793 +3 7.4596585430 -0.47336848377 P 1 - 1 0.42186356565 1.0000000 +1 0.42186356565 1.0000000 P 1 - 1 0.17757132268 1.0000000 +1 0.17757132268 1.0000000 P 1 - 1 0.69670886939E-01 1.0000000 +1 0.69670886939E-01 1.0000000 D 6 - 1 70.619633393 0.59974022914E-03 - 2 16.212096478 0.93445952839E-02 - 3 7.3607401479 -0.70748413897E-01 - 4 2.9309052592 0.24037366077 - 5 1.6085414823 0.41841372624 - 6 0.84194162715 0.32832651044 +1 70.619633393 0.59974022914E-03 +2 16.212096478 0.93445952839E-02 +3 7.3607401479 -0.70748413897E-01 +4 2.9309052592 0.24037366077 +5 1.6085414823 0.41841372624 +6 0.84194162715 0.32832651044 D 1 - 1 0.41335677957 1.0000000 +1 0.41335677957 1.0000000 D 1 - 1 0.17400000000 1.0000000 +1 0.17400000000 1.0000000 F 1 - 1 0.3740800 1.0000000 +1 1.8000000 1.0000000 F 1 - 1 1.8000000 1.0000000 +1 0.3740800 1.0000000 RADON S 5 - 1 5187.7442468 0.16097034848E-03 - 2 768.14491207 0.10508214789E-02 - 3 159.35182065 0.27375438093E-02 - 4 21.863432724 -0.55045904905 - 5 18.388689978 0.78321373922 +1 5187.7442468 0.16097034848E-03 +2 768.14491207 0.10508214789E-02 +3 159.35182065 0.27375438093E-02 +4 21.863432724 -0.55045904905 +5 18.388689978 0.78321373922 S 2 - 1 24.816226448 -0.82636797204E-01 - 2 7.2923301677 1.0926256000 +1 24.816226448 -0.82636797204E-01 +2 7.2923301677 1.0926256000 S 1 - 1 2.0850437166 1.0000000 +1 2.0850437166 1.0000000 S 1 - 1 1.0915245945 1.0000000 +1 1.0915245945 1.0000000 S 1 - 1 0.34915708428 1.0000000 +1 0.34915708428 1.0000000 S 1 - 1 0.13648422952 1.0000000 -P 3 - 1 194.68918723 0.26265814046E-03 - 2 11.210013525 0.19952302621 - 3 7.5298316489 -0.45994479561 +1 0.13648422952 1.0000000 P 4 - 1 9.0845000304 -0.23093917426 - 2 6.2631489717 0.39747614192 - 3 2.2545193734 0.83026693838 - 4 1.1180666918 0.51467013112 +1 9.0845000304 -0.23093917426 +2 6.2631489717 0.39747614192 +3 2.2545193734 0.83026693838 +4 1.1180666918 0.51467013112 +P 3 +1 194.68918723 0.26265814046E-03 +2 11.210013525 0.19952302621 +3 7.5298316489 -0.45994479561 P 1 - 1 0.47444492594 1.0000000 +1 0.47444492594 1.0000000 P 1 - 1 0.20172354616 1.0000000 +1 0.20172354616 1.0000000 P 1 - 1 0.79503144392E-01 1.0000000 +1 0.79503144392E-01 1.0000000 D 6 - 1 75.302723665 0.73590238429E-03 - 2 17.965913830 0.89490827389E-02 - 3 7.3741298033 -0.76641663693E-01 - 4 3.2296258578 0.22975404602 - 5 1.7937840508 0.43991495311 - 6 0.94633319732 0.35259395198 +1 75.302723665 0.73590238429E-03 +2 17.965913830 0.89490827389E-02 +3 7.3741298033 -0.76641663693E-01 +4 3.2296258578 0.22975404602 +5 1.7937840508 0.43991495311 +6 0.94633319732 0.35259395198 D 1 - 1 0.46860482223 1.0000000 +1 0.46860482223 1.0000000 D 1 - 1 0.20000000000 1.0000000 +1 0.20000000000 1.0000000 F 1 - 1 0.4180600 1.0000000 +1 2.1000000 1.0000000 F 1 - 1 2.1000000 1.0000000 - +1 0.4180600 1.0000000 +$END +$ECP +RB-ECP GEN 28 3 +1 ----- f-ul potential ----- + -12.3169000 2 3.8431140 +3 ----- s-f potential ----- + 89.5001980 2 5.0365510 + 0.4937610 2 1.9708490 + 12.3169000 2 3.8431140 +3 ----- p-f potential ----- + 58.5689740 2 4.2583410 + 0.4317910 2 1.4707090 + 12.3169000 2 3.8431140 +3 ----- d-f potential ----- + 26.2248980 2 3.0231270 + 0.9628390 2 0.6503830 + 12.3169000 2 3.8431140 +SR-ECP GEN 28 3 +1 ----- f-ul potential ----- + -15.8059920 2 4.6339750 +3 ----- s-f potential ----- + 135.4794300 2 7.4000740 + 17.5344630 2 3.6063790 + 15.8059920 2 4.6339750 +3 ----- p-f potential ----- + 88.3597090 2 6.4848680 + 15.3943720 2 3.2880530 + 15.8059920 2 4.6339750 +3 ----- d-f potential ----- + 29.8889870 2 4.6228410 + 6.6594140 2 2.2469040 + 15.8059920 2 4.6339750 +Y-ECP GEN 28 3 +2 ----- f-ul potential ----- + -19.12219811 2 6.5842120 + -2.43637543 2 3.2921060 +4 ----- s-f potential ----- + 135.15384412 2 7.4880494 + 15.55244130 2 3.7440247 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- p-f potential ----- + 87.78499167 2 6.4453772 + 11.56406599 2 3.2226886 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- d-f potential ----- + 29.70100072 2 4.6584472 + 5.53996847 2 2.3292236 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +ZR-ECP GEN 28 3 +2 ----- f-ul potential ----- + -21.09377605 2 7.5400000 + -3.08069427 2 3.7700000 +4 ----- s-f potential ----- + 150.26759106 2 8.2000000 + 18.97621650 2 4.0897278 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- p-f potential ----- + 99.62212372 2 7.1100000 + 14.16873329 2 3.5967980 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- d-f potential ----- + 35.04512355 2 5.3500000 + 6.11125948 2 2.4918215 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +NB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -22.92954996 2 8.4900000 + -3.66630986 2 4.2500000 +4 ----- s-f potential ----- + 165.17914349 2 8.9000000 + 21.99297437 2 4.4300000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- p-f potential ----- + 111.79441445 2 7.7700000 + 16.63348326 2 3.9600000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- d-f potential ----- + 38.11224880 2 6.0500000 + 8.03916727 2 2.8400000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +MO-ECP GEN 28 3 +2 ----- f-ul potential ----- + -24.80517707 2 9.4500000 + -4.15378155 2 4.7200000 +4 ----- s-f potential ----- + 180.10310850 2 9.7145938 + 24.99722791 2 4.6805004 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- p-f potential ----- + 123.77275231 2 8.1421366 + 19.53022800 2 4.6259863 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- d-f potential ----- + 48.37502229 2 6.6184148 + 8.89205274 2 3.2487516 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +TC-ECP GEN 28 3 +2 ----- f-ul potential ----- + -26.56244747 2 10.4000000 + -4.58568054 2 5.2000000 +4 ----- s-f potential ----- + 195.15916591 2 10.4223462 + 28.09260333 2 5.0365160 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- p-f potential ----- + 135.28456622 2 8.9504494 + 21.80650430 2 4.8544394 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- d-f potential ----- + 54.32972942 2 6.9456968 + 11.15506795 2 3.9705849 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +RU-ECP GEN 28 3 +2 ----- f-ul potential ----- + -28.34061627 2 11.3600000 + -4.94462923 2 5.6800000 +4 ----- s-f potential ----- + 209.82297122 2 11.1052693 + 30.65472642 2 5.4147454 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- p-f potential ----- + 146.33618228 2 9.7712707 + 24.12787723 2 5.0739908 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- d-f potential ----- + 67.51589667 2 7.6714231 + 9.87010415 2 4.1365647 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +RH-ECP GEN 28 3 +2 ----- f-ul potential ----- + -30.09345572 2 12.3100000 + -5.21848192 2 6.1600000 +4 ----- s-f potential ----- + 225.34775353 2 11.7200000 + 32.82318898 2 5.8200000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- p-f potential ----- + 158.70941159 2 10.4200000 + 26.44410049 2 5.4500000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- d-f potential ----- + 62.75862572 2 8.8200000 + 10.97871947 2 3.8700000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +PD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -31.92955431 2 13.2700000 + -5.39821694 2 6.6300000 +4 ----- s-f potential ----- + 240.22904033 2 12.4300000 + 35.17194347 2 6.1707594 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- p-f potential ----- + 170.41727605 2 11.0800000 + 28.47213287 2 5.8295541 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- d-f potential ----- + 69.01384488 2 9.5100000 + 11.75086158 2 4.1397811 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +AG-ECP GEN 28 3 +2 ----- f-ul potential ----- + -33.68992012 2 14.2200000 + -5.53112021 2 7.1100000 +4 ----- s-f potential ----- + 255.13936452 2 13.1300000 + 36.86612154 2 6.5100000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- p-f potential ----- + 182.18186871 2 11.7400000 + 30.35775148 2 6.2000000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- d-f potential ----- + 73.71926087 2 10.2100000 + 12.50211712 2 4.3800000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +CD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -35.47662555 2 15.1847957 + -5.61767685 2 7.5923978 +4 ----- s-f potential ----- + 270.00948324 2 13.8358689 + 38.76730798 2 6.8572704 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- p-f potential ----- + 193.82962939 2 12.4049710 + 31.89652523 2 6.5677995 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- d-f potential ----- + 79.19364700 2 10.8969253 + 13.23082674 2 4.6411649 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +IN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -13.72807800 2 12.53905600 + -18.20686600 2 12.55256100 +4 ----- s-f potential ----- + 281.12235000 2 15.39282200 + 61.90147000 2 8.05586400 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- p-f potential ----- + 67.46215400 2 13.92867200 + 134.94925000 2 13.34723400 + 14.74614000 2 7.61413200 + 29.63926200 2 7.31836500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- d-f potential ----- + 35.49325400 2 14.03471500 + 53.17877300 2 14.51161600 + 9.17728100 2 5.55055000 + 12.39241000 2 5.05941500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +SN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -12.57633300 2 12.28234800 + -16.59594400 2 12.27215000 +4 ----- s-f potential ----- + 279.98868200 2 17.42041400 + 62.37781000 2 7.63115500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- p-f potential ----- + 66.16252300 2 16.13102400 + 132.17439600 2 15.62807700 + 16.33941700 2 7.32560800 + 32.48895900 2 6.94251900 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- d-f potential ----- + 36.38744100 2 15.51497600 + 54.50784100 2 15.18816000 + 8.69682300 2 5.45602400 + 12.84020800 2 5.36310500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +SB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.36680100 2 14.44497800 + -20.29613800 2 14.44929500 +4 ----- s-f potential ----- + 281.07158100 2 16.33086500 + 61.71660400 2 8.55654200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- p-f potential ----- + 67.45738000 2 14.47033700 + 134.93350300 2 13.81619400 + 14.71634400 2 8.42492400 + 29.51851200 2 8.09272800 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- d-f potential ----- + 35.44781500 2 14.88633100 + 53.14346600 2 15.14631900 + 9.17922300 2 5.90826700 + 13.24025300 2 5.59432200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +TE-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.74545000 2 15.20616800 + -20.74244800 2 15.20170200 +4 ----- s-f potential ----- + 281.04584300 2 16.81447300 + 61.62065600 2 8.79352600 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- p-f potential ----- + 67.44946400 2 14.87780100 + 134.90430400 2 14.26973100 + 14.68954700 2 8.72443500 + 29.41506300 2 8.29151500 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- d-f potential ----- + 35.43205700 2 15.20500800 + 53.13568700 2 15.22584800 + 9.06980200 2 6.07176900 + 13.12230400 2 5.80476000 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +I-ECP GEN 28 3 +4 ----- f-ul potential ----- + -21.84204000 2 19.45860900 + -28.46819100 2 19.34926000 + -0.24371300 2 4.82376700 + -0.32080400 2 4.88431500 +7 ----- s-f potential ----- + 49.99429300 2 40.01583500 + 281.02531700 2 17.42974700 + 61.57332600 2 9.00548400 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +8 ----- p-f potential ----- + 67.44284100 2 15.35546600 + 134.88113700 2 14.97183300 + 14.67505100 2 8.96016400 + 29.37566600 2 8.25909600 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +10 ----- d-f potential ----- + 35.43952900 2 15.06890800 + 53.17605700 2 14.55532200 + 9.06719500 2 6.71864700 + 13.20693700 2 6.45639300 + 0.08933500 2 1.19177900 + 0.05238000 2 1.29115700 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +XE-ECP GEN 28 3 +4 ----- f-ul potential ----- + -23.08929500 2 20.88155700 + -30.07447500 2 20.78344300 + -0.28822700 2 5.25338900 + -0.38692400 2 5.36118800 +7 ----- s-f potential ----- + 49.99796200 2 40.00518400 + 281.01330300 2 17.81221400 + 61.53825500 2 9.30415000 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +8 ----- p-f potential ----- + 67.43914200 2 15.70177200 + 134.87471100 2 15.25860800 + 14.66330000 2 9.29218400 + 29.35473000 2 8.55900300 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +10 ----- d-f potential ----- + 35.43690800 2 15.18560000 + 53.19577200 2 14.28450000 + 9.04623200 2 7.12188900 + 13.22368100 2 6.99196300 + 0.08485300 2 0.62394600 + 0.04415500 2 0.64728400 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +CS-ECP GEN 46 3 +1 ----- f-ul potential ----- + -28.8843090 2 3.1232690 +3 ----- s-f potential ----- + 84.5477300 2 4.0797500 + 16.6541730 2 2.4174060 + 28.8843090 2 3.1232690 +3 ----- p-f potential ----- + 157.0490590 2 5.5140800 + 26.4233070 2 2.1603160 + 28.8843090 2 3.1232690 +3 ----- d-f potential ----- + 13.1727530 2 1.8074100 + 3.3428330 2 0.8581820 + 28.8843090 2 3.1232690 +BA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -33.4731740 2 3.5894650 +3 ----- s-f potential ----- + 427.8458160 2 9.5269860 + 204.4175300 2 4.4875100 + 33.4731740 2 3.5894650 +3 ----- p-f potential ----- + 293.6058640 2 8.3159300 + 294.1933160 2 4.2922170 + 33.4731740 2 3.5894650 +3 ----- d-f potential ----- + 112.5504020 2 5.9161080 + 181.7826210 2 2.8748420 + 33.4731740 2 3.5894650 +LA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -36.0100160 2 4.0286000 +3 ----- s-f potential ----- + 91.9321770 2 3.3099000 + -3.7887640 2 1.6550000 + 36.0100160 2 4.0286000 +3 ----- p-f potential ----- + 63.7594860 2 2.8368000 + -0.6479580 2 1.4184000 + 36.0100160 2 4.0286000 +3 ----- d-f potential ----- + 36.1161730 2 2.0213000 + 0.2191140 2 1.0107000 + 36.0100160 2 4.0286000 +CE-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 580.08345700 2 20.13782900 +1 ----- p-h potential ----- + 310.30283300 2 15.99848200 +1 ----- d-h potential ----- + 167.81394400 2 14.97418700 +1 ----- f-h potential ----- + -49.39022900 2 23.40245500 +1 ----- g-h potential ----- + -21.33187900 2 16.57055300 +PR-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 577.57312200 2 20.76627800 +1 ----- p-h potential ----- + 295.78584600 2 16.07844800 +1 ----- d-h potential ----- + 150.86705500 2 14.70508900 +1 ----- f-h potential ----- + -48.73676600 2 23.37896900 +1 ----- g-h potential ----- + -22.32948800 2 17.44713800 +ND-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 574.37098000 2 21.35226700 +1 ----- p-h potential ----- + 280.94644000 2 16.11926500 +1 ----- d-h potential ----- + 138.67062700 2 14.49410300 +1 ----- f-h potential ----- + -47.52266800 2 23.18386000 +1 ----- g-h potential ----- + -23.34458700 2 18.34417400 +PM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 575.39574900 2 21.94286500 +1 ----- p-h potential ----- + 281.70451400 2 16.55516100 +1 ----- d-h potential ----- + 123.52473700 2 13.96030800 +1 ----- f-h potential ----- + -50.74151100 2 24.03354600 +1 ----- g-h potential ----- + -24.37251000 2 19.26024500 +SM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 572.98533200 2 22.34447100 +1 ----- p-h potential ----- + 272.35914500 2 16.69459000 +1 ----- d-h potential ----- + 115.29390000 2 13.72770500 +1 ----- f-h potential ----- + -51.10839200 2 24.05909200 +1 ----- g-h potential ----- + -25.42188500 2 20.19724900 +EU-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 607.65933100 2 23.47138400 +1 ----- p-h potential ----- + 264.38547600 2 16.77247900 +1 ----- d-h potential ----- + 115.38137500 2 13.98134300 +1 ----- f-h potential ----- + -49.40079400 2 23.96288800 +1 ----- g-h potential ----- + -26.74827300 2 21.23245800 +GD-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 637.20086900 2 24.60215100 +1 ----- p-h potential ----- + 261.68960100 2 16.88925000 +1 ----- d-h potential ----- + 106.85653300 2 13.64335800 +1 ----- f-h potential ----- + -50.68359000 2 24.12691700 +1 ----- g-h potential ----- + -27.57963000 2 22.13188700 +TB-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 668.59715500 2 24.95295600 +1 ----- p-h potential ----- + 266.98047500 2 17.61089900 +1 ----- d-h potential ----- + 97.50659600 2 12.97600900 +1 ----- f-h potential ----- + -52.17575700 2 24.24886900 +1 ----- g-h potential ----- + -28.69426800 2 23.13067200 +DY-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 705.67122100 2 26.42958600 +1 ----- p-h potential ----- + 254.86698900 2 17.31703400 +1 ----- d-h potential ----- + 95.04518700 2 12.91359900 +1 ----- f-h potential ----- + -54.57409300 2 24.90787800 +1 ----- g-h potential ----- + -29.82827700 2 24.14875300 +HO-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 755.70313600 2 28.39725700 +1 ----- p-h potential ----- + 253.55199800 2 17.43863300 +1 ----- d-h potential ----- + 89.63567700 2 12.43421200 +1 ----- f-h potential ----- + -55.48203600 2 25.38701000 +1 ----- g-h potential ----- + -30.99112500 2 25.18850100 +ER-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 800.95287600 2 29.79859200 +1 ----- p-h potential ----- + 262.01986900 2 18.11423700 +1 ----- d-h potential ----- + 80.17055200 2 11.36958700 +1 ----- f-h potential ----- + -42.33628500 2 21.82123300 +1 ----- g-h potential ----- + -32.18527800 2 26.25073500 +TM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 845.51074300 2 31.14412200 +1 ----- p-h potential ----- + 258.58523900 2 18.09235300 +1 ----- d-h potential ----- + 80.72905900 2 11.46915900 +1 ----- f-h potential ----- + -48.70126600 2 23.60554400 +1 ----- g-h potential ----- + -33.39549600 2 27.32978100 +YB-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 891.01377700 2 32.42448400 +1 ----- p-h potential ----- + 264.03695300 2 18.65623200 +1 ----- d-h potential ----- + 73.92391900 2 10.49022200 +1 ----- f-h potential ----- + -39.59217300 2 20.77418300 +1 ----- g-h potential ----- + -34.63863800 2 28.43102800 +LU-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 989.99558400 2 35.16209700 +1 ----- p-h potential ----- + 278.86565200 2 19.46440200 +1 ----- d-h potential ----- + 71.00917800 2 10.00686500 +1 ----- f-h potential ----- + -47.40589000 2 23.51793200 +1 ----- g-h potential ----- + -35.55714600 2 29.41223800 +HF-ECP GEN 60 3 +1 ----- f-ul potential ----- + 10.04672251 2 1.78576984 +3 ----- s-f potential ----- + 1499.28471073 2 14.76995900 + 40.28210136 2 7.38497940 + -10.04672251 2 1.78576984 +3 ----- p-f potential ----- + 397.73300533 2 9.84948950 + 19.31640586 2 4.92474450 + -10.04672251 2 1.78576984 +3 ----- d-f potential ----- + 101.32980526 2 6.09675640 + 5.87343821 2 3.04837820 + -10.04672251 2 1.78576984 +TA-ECP GEN 60 3 +1 ----- f-ul potential ----- + 12.01796094 2 2.01788111 +3 ----- s-f potential ----- + 1345.88064703 2 14.54640770 + 36.76680620 2 7.27320380 + -12.01796094 2 2.01788111 +3 ----- p-f potential ----- + 378.42530145 2 9.93556529 + 22.29309086 2 4.96778243 + -12.01796094 2 2.01788111 +3 ----- d-f potential ----- + 104.88395571 2 6.34737691 + 8.75584805 2 3.17368846 + -12.01796094 2 2.01788111 +W-ECP GEN 60 3 +1 ----- f-ul potential ----- + 14.15257947 2 2.25888846 +3 ----- s-f potential ----- + 1192.39588226 2 14.32285640 + 32.52293315 2 7.16142810 + -14.15257947 2 2.25888846 +3 ----- p-f potential ----- + 359.03196711 2 10.02164110 + 24.03038019 2 5.01082040 + -14.15257947 2 2.25888846 +3 ----- d-f potential ----- + 108.30134897 2 6.59799743 + 10.98252827 2 3.29899871 + -14.15257947 2 2.25888846 +RE-ECP GEN 60 3 +1 ----- f-ul potential ----- + 16.44985227 2 2.50865059 +3 ----- s-f potential ----- + 1038.95157226 2 14.09930510 + 29.56173830 2 7.04965250 + -16.44985227 2 2.50865059 +3 ----- p-f potential ----- + 339.54350965 2 10.10771690 + 24.91369646 2 5.05385830 + -16.44985227 2 2.50865059 +3 ----- d-f potential ----- + 111.69965275 2 6.84861794 + 12.62432927 2 3.42430897 + -16.44985227 2 2.50865059 +OS-ECP GEN 60 3 +1 ----- f-ul potential ----- + 18.90945701 2 2.76707510 +3 ----- s-f potential ----- + 885.40571914 2 13.87575390 + 25.96704014 2 6.93787690 + -18.90945701 2 2.76707510 +3 ----- p-f potential ----- + 320.08390185 2 10.19379260 + 26.14876493 2 5.09689620 + -18.90945701 2 2.76707510 +3 ----- d-f potential ----- + 115.04484313 2 7.09923846 + 13.62257457 2 3.54961923 + -18.90945701 2 2.76707510 +IR-ECP GEN 60 3 +1 ----- f-ul potential ----- + 21.53103107 2 3.03407192 +3 ----- s-f potential ----- + 732.26919978 2 13.65220260 + 26.48472087 2 6.82610130 + -21.53103107 2 3.03407192 +3 ----- p-f potential ----- + 299.48947357 2 10.27986840 + 26.46623354 2 5.13993410 + -21.53103107 2 3.03407192 +3 ----- d-f potential ----- + 124.45759451 2 7.34985897 + 14.03599518 2 3.67492949 + -21.53103107 2 3.03407192 +PT-ECP GEN 60 3 +1 ----- f-ul potential ----- + 24.31437573 2 3.30956857 +3 ----- s-f potential ----- + 579.22386092 2 13.42865130 + 29.66949062 2 6.71432560 + -24.31437573 2 3.30956857 +3 ----- p-f potential ----- + 280.86077422 2 10.36594420 + 26.74538204 2 5.18297210 + -24.31437573 2 3.30956857 +3 ----- d-f potential ----- + 120.39644429 2 7.60047949 + 15.81092058 2 3.80023974 + -24.31437573 2 3.30956857 +AU-ECP GEN 60 3 +2 ----- f-ul potential ----- + 30.49008890 2 4.78982000 + 5.17107381 2 2.39491000 +4 ----- s-f potential ----- + 426.84667920 2 13.20510000 + 37.00708285 2 6.60255000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- p-f potential ----- + 261.19958038 2 10.45202000 + 26.96249604 2 5.22601000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- d-f potential ----- + 124.79066561 2 7.85110000 + 16.30072573 2 3.92555000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +HG-ECP GEN 60 3 +1 ----- f-ul potential ----- + 30.36499643 2 3.88579112 +3 ----- s-f potential ----- + 275.73721174 2 12.98154870 + 49.08921249 2 6.49077440 + -30.36499643 2 3.88579112 +3 ----- p-f potential ----- + 241.54007398 2 10.53809580 + 27.39659081 2 5.26904790 + -30.36499643 2 3.88579112 +3 ----- d-f potential ----- + 127.86700761 2 8.10172051 + 16.60831151 2 4.05086026 + -30.36499643 2 3.88579112 +TL-ECP GEN 60 3 +4 ----- f-ul potential ----- + 15.82548800 2 5.62639900 + 21.10402100 2 5.54895200 + 2.91512700 2 2.87494600 + 3.89690300 2 2.82145100 +6 ----- s-f potential ----- + 281.28466300 2 12.16780500 + 62.43425100 2 8.29490900 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- p-f potential ----- + 4.63340800 2 7.15149200 + 9.34175600 2 5.17286500 + 72.29925300 2 9.89107200 + 144.55803700 2 9.00339100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- d-f potential ----- + 35.94303900 2 7.13021800 + 53.90959300 2 6.92690600 + 10.38193900 2 5.41757000 + 15.58382200 2 5.13868100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +PB-ECP GEN 60 3 +2 ----- f-ul potential ----- + 12.20989200 2 3.88751200 + 16.19029100 2 3.81196300 +4 ----- s-f potential ----- + 281.28549900 2 12.29630300 + 62.52021700 2 8.63263400 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- p-f potential ----- + 72.27689700 2 10.24179000 + 144.59108300 2 8.92417600 + 4.75869300 2 6.58134200 + 9.94062100 2 6.25540300 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- d-f potential ----- + 35.84850700 2 7.75433600 + 53.72434200 2 7.72028100 + 10.11525600 2 4.97026400 + 14.83373100 2 4.56378900 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +BI-ECP GEN 60 3 +2 ----- f-ul potential ----- + 13.71338300 2 4.21454600 + 18.19430800 2 4.13340000 +4 ----- s-f potential ----- + 283.26422700 2 13.04309000 + 62.47195900 2 8.22168200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- p-f potential ----- + 72.00149900 2 10.46777700 + 144.00227700 2 9.11890100 + 5.00794500 2 6.75479100 + 9.99155000 2 6.25259200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- d-f potential ----- + 36.39625900 2 8.08147400 + 54.59766400 2 7.89059500 + 9.98429400 2 4.95555600 + 14.98148500 2 4.70455900 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +PO-ECP GEN 60 3 +4 ----- f-ul potential ----- + 17.42829500 2 5.01327000 + 23.38035300 2 4.98464000 + 0.16339200 2 1.32676000 + 0.32456600 2 1.52875800 +6 ----- s-f potential ----- + 283.24470600 2 13.27722700 + 62.39646100 2 8.39951800 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- p-f potential ----- + 71.99171600 2 10.66568200 + 143.97187100 2 9.28375300 + 4.94961500 2 6.87274900 + 9.74049900 2 6.32615000 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- d-f potential ----- + 36.37838300 2 8.21486600 + 54.56271500 2 8.00869600 + 9.88949900 2 5.05522700 + 14.69387700 2 4.78255300 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +AT-ECP GEN 60 3 +4 ----- f-ul potential ----- + 19.87019800 2 5.81216300 + 26.41645200 2 5.75371500 + 0.99497000 2 2.51347200 + 1.49070100 2 2.53626100 +7 ----- s-f potential ----- + 49.95715800 2 30.20083200 + 283.21037100 2 13.61230600 + 62.28105200 2 8.52934000 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- p-f potential ----- + 71.98237100 2 10.85406500 + 143.90353200 2 9.46822900 + 4.87175900 2 7.03111400 + 8.98305900 2 6.14385800 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- d-f potential ----- + 36.36323700 2 8.31351500 + 54.54897000 2 7.99896500 + 9.77628500 2 5.17996600 + 14.26475500 2 4.94222600 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +RN-ECP GEN 60 3 +4 ----- f-ul potential ----- + 21.79729000 2 6.34857100 + 28.94680500 2 6.29594900 + 1.44736500 2 2.88211800 + 2.17796400 2 2.90804800 +7 ----- s-f potential ----- + 49.96555100 2 30.15124200 + 283.07000000 2 14.52124100 + 62.00287000 2 8.05203800 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- p-f potential ----- + 71.96911900 2 11.00994200 + 143.86055900 2 9.61762500 + 4.71476100 2 7.33600800 + 9.01306500 2 6.40625300 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- d-f potential ----- + 36.36836500 2 8.36922000 + 54.55176100 2 8.11697500 + 9.63448700 2 5.35365600 + 14.38790200 2 5.09721200 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +$END diff --git a/data/basis/def2-tzvpd b/data/basis/def2-tzvpd index 328dc817..399caf04 100644 --- a/data/basis/def2-tzvpd +++ b/data/basis/def2-tzvpd @@ -1,3227 +1,3982 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: def2-TZVPD +! Description: def2-TZVPD +! Role: orbital +! Version: 1 (Data from Turbomole 7.3) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN S 3 - 1 34.061341000 0.60251978000E-02 - 2 5.1235746000 0.45021094000E-01 - 3 1.1646626000 0.20189726000 +1 34.0613410 0.60251978E-02 +2 5.1235746 0.45021094E-01 +3 1.1646626 0.20189726 S 1 - 1 0.32723041000 1.0000000 +1 0.32723041 1.0000000 S 1 - 1 0.10307241000 1.0000000 +1 0.10307241 1.0000000 P 1 - 1 0.80000000000 1.0000000 +1 0.8000000 1.0000000 P 1 - 1 0.95774129632E-01 1.0000000 +1 0.95774129632E-01 1.0000000 HELIUM S 3 - 1 98.078321616 0.75803064967E-02 - 2 14.764404247 0.54848620937E-01 - 3 3.3185831473 0.22074382186 +1 98.078321616 0.75803064967E-02 +2 14.764404247 0.54848620937E-01 +3 3.3185831473 0.22074382186 S 1 - 1 0.87413869551 1.0000000 +1 0.87413869551 1.0000000 S 1 - 1 0.24459897208 1.0000000 +1 0.24459897208 1.0000000 P 1 - 1 1.0000000000 1.0000000 +1 1.0000000 1.0000000 P 1 - 1 0.19404104917 1.0000000 +1 0.19404104917 1.0000000 LITHIUM S 6 - 1 6269.2628010 0.20540968826E-03 - 2 940.31612431 0.15916554089E-02 - 3 214.22107528 0.82869829707E-02 - 4 60.759840184 0.33856374249E-01 - 5 19.915152032 0.11103225876 - 6 7.3171509797 0.27449383329 +1 6269.2628010 0.20540968826E-03 +2 940.31612431 0.15916554089E-02 +3 214.22107528 0.82869829707E-02 +4 60.759840184 0.33856374249E-01 +5 19.915152032 0.11103225876 +6 7.3171509797 0.27449383329 S 2 - 1 2.9724674216 0.23792456411 - 2 1.2639852314 0.30765411924 +1 2.9724674216 0.23792456411 +2 1.2639852314 0.30765411924 S 1 - 1 0.51427489953 1.0000000 +1 0.51427489953 1.0000000 S 1 - 1 0.77030885901E-01 1.0000000 +1 0.77030885901E-01 1.0000000 S 1 - 1 0.28938896433E-01 1.0000000 +1 0.28938896433E-01 1.0000000 P 1 - 1 0.40000000000 1.0000000 +1 3.3270000 1.0000000 P 1 - 1 0.60000000000E-01 1.0000000 +1 0.4000000 1.0000000 P 1 - 1 3.3270000000 1.0000000 +1 0.0600000 1.0000000 P 1 - 1 0.20097234766E-01 1.0000000 +1 0.20097234766E-01 1.0000000 BERYLLIUM S 6 - 1 4700.2365626 0.23584389316E-03 - 2 704.82845622 0.18243791019E-02 - 3 160.43110478 0.93966148224E-02 - 4 45.425347336 0.36908924159E-01 - 5 14.798334125 0.10897561281 - 6 5.3512452537 0.21694284551 +1 4700.2365626 0.23584389316E-03 +2 704.82845622 0.18243791019E-02 +3 160.43110478 0.93966148224E-02 +4 45.425347336 0.36908924159E-01 +5 14.798334125 0.10897561281 +6 5.3512452537 0.21694284551 S 2 - 1 2.1542044819 0.44695408857 - 2 0.93363744400 0.20866985771 +1 2.1542044819 0.44695408857 +2 0.93363744400 0.20866985771 S 1 - 1 0.18791432989 1.0000000 +1 0.18791432989 1.0000000 S 1 - 1 0.74648267947E-01 1.0000000 +1 0.74648267947E-01 1.0000000 S 1 - 1 0.32650484598E-01 1.0000000 +1 0.32650484598E-01 1.0000000 P 2 - 1 0.71695694366 -0.16877854032 - 2 0.19541932860 -0.51403419628 +1 0.71695694366 -0.16877854032 +2 0.19541932860 -0.51403419628 P 1 - 1 3.6316917145 1.0000000 +1 3.6316917145 -.29033998305E-01 P 1 - 1 0.60515465890E-01 1.0000000 +1 0.60515465890E-01 1.0000000 P 1 - 1 0.27726324608E-01 1.0000000 +1 0.27726324608E-01 1.0000000 D 1 - 1 0.18000000000 1.0000000 +1 0.1800000 1.0000000 BORON S 6 - 1 8564.8660687 0.22837198155E-03 - 2 1284.1516263 0.17682576447E-02 - 3 292.27871604 0.91407080516E-02 - 4 82.775469176 0.36342638989E-01 - 5 27.017939269 0.11063458441 - 6 9.8149619660 0.23367344321 +1 8564.8660687 0.22837198155E-03 +2 1284.1516263 0.17682576447E-02 +3 292.27871604 0.91407080516E-02 +4 82.775469176 0.36342638989E-01 +5 27.017939269 0.11063458441 +6 9.8149619660 0.23367344321 S 2 - 1 3.9318559059 0.41818777978 - 2 1.6595599712 0.22325473798 +1 3.9318559059 0.41818777978 +2 1.6595599712 0.22325473798 S 1 - 1 0.35762965239 1.0000000 +1 0.35762965239 1.0000000 S 1 - 1 0.14246277496 1.0000000 +1 0.14246277496 1.0000000 S 1 - 1 0.60560594768E-01 1.0000000 +1 0.60560594768E-01 1.0000000 S 1 - 1 0.31334737069E-01 1.0000000 +1 0.31334737069E-01 1.0000000 P 4 - 1 22.453875803 0.50265575179E-02 - 2 5.1045058330 0.32801738965E-01 - 3 1.4986081344 0.13151230768 - 4 0.50927831315 0.33197167769 +1 22.453875803 0.50265575179E-02 +2 5.1045058330 0.32801738965E-01 +3 1.4986081344 0.13151230768 +4 0.50927831315 0.33197167769 P 1 - 1 0.18147077798 1.0000000 +1 0.18147077798 .47314319570 P 1 - 1 0.64621893904E-01 1.0000000 +1 0.64621893904E-01 .25802783943 D 1 - 1 0.66100000000 1.0000000 +1 0.66100000 1.0000000 D 1 - 1 0.19900000000 1.0000000 +1 0.19900000 1.0000000 D 1 - 1 0.59549085820E-01 1.0000000 +1 0.59549085820E-01 1.0000000 F 1 - 1 0.49000000000 1.0000000 +1 0.49000000 1.0000000 CARBON S 6 - 1 13575.3496820 0.22245814352E-03 - 2 2035.2333680 0.17232738252E-02 - 3 463.22562359 0.89255715314E-02 - 4 131.20019598 0.35727984502E-01 - 5 42.853015891 0.11076259931 - 6 15.584185766 0.24295627626 +1 13575.3496820 0.22245814352E-03 +2 2035.2333680 0.17232738252E-02 +3 463.22562359 0.89255715314E-02 +4 131.20019598 0.35727984502E-01 +5 42.853015891 0.11076259931 +6 15.584185766 0.24295627626 S 2 - 1 6.2067138508 0.41440263448 - 2 2.5764896527 0.23744968655 +1 6.2067138508 0.41440263448 +2 2.5764896527 0.23744968655 S 1 - 1 0.57696339419 1.0000000 +1 0.57696339419 1.0000000 S 1 - 1 0.22972831358 1.0000000 +1 0.22972831358 1.0000000 S 1 - 1 0.95164440028E-01 1.0000000 +1 0.95164440028E-01 1.0000000 S 1 - 1 0.48475401370E-01 1.0000000 +1 0.48475401370E-01 1.0000000 P 4 - 1 34.697232244 0.53333657805E-02 - 2 7.9582622826 0.35864109092E-01 - 3 2.3780826883 0.14215873329 - 4 0.81433208183 0.34270471845 +1 34.697232244 0.53333657805E-02 +2 7.9582622826 0.35864109092E-01 +3 2.3780826883 0.14215873329 +4 0.81433208183 0.34270471845 P 1 - 1 0.28887547253 1.0000000 +1 0.28887547253 .46445822433 P 1 - 1 0.10056823671 1.0000000 +1 0.10056823671 .24955789874 D 1 - 1 1.0970000000 1.0000000 +1 1.09700000 1.0000000 D 1 - 1 0.31800000000 1.0000000 +1 0.31800000 1.0000000 D 1 - 1 0.90985336424E-01 1.0000000 +1 0.90985336424E-01 1.0000000 F 1 - 1 0.76100000000 1.0000000 +1 0.76100000 1.0000000 NITROGEN S 6 - 1 19730.8006470 0.21887984991E-03 - 2 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0.59613282472E-01 1.0000000 +1 0.59613282472E-01 1.0000000 D 1 - 1 3.1070000000 1.0000000 +1 3.10700000 1.0000000 D 1 - 1 0.85500000000 1.0000000 +1 0.85500000 1.0000000 D 1 - 1 0.18608388111 1.0000000 +1 0.18608388111 1.0000000 F 1 - 1 1.9170000000 1.0000000 +1 1.91700000 1.0000000 NEON S 6 - 1 45069.4640220 0.21687155182E-03 - 2 6755.9768656 0.16812736757E-02 - 3 1537.6502864 0.87356062782E-02 - 4 435.51697667 0.35361266922E-01 - 5 142.28655638 0.11321521454 - 6 51.692153804 0.26654653104 +1 45069.4640220 0.21687155182E-03 +2 6755.9768656 0.16812736757E-02 +3 1537.6502864 0.87356062782E-02 +4 435.51697667 0.35361266922E-01 +5 142.28655638 0.11321521454 +6 51.692153804 0.26654653104 S 2 - 1 20.315870490 0.39631959951 - 2 8.2021942646 0.25582811251 +1 20.315870490 0.39631959951 +2 8.2021942646 0.25582811251 S 1 - 1 1.9681276278 1.0000000 +1 1.9681276278 1.0000000 S 1 - 1 0.77904756001 1.0000000 +1 0.77904756001 1.0000000 S 1 - 1 0.30229502043 1.0000000 +1 0.30229502043 1.0000000 S 1 - 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0.44858979889 P 1 - 1 0.41743959423 1.0000000 +1 0.41743959423 .23040759559 P 1 - 1 0.30000000000E-01 1.0000000 +1 0.0910000 1.0000000 P 1 - 1 0.91000000000E-01 1.0000000 +1 0.0300000 1.0000000 P 1 - 1 0.11082810218E-01 1.0000000 +1 0.11082810218E-01 1.0000000 D 1 - 1 2.6090000000 1.0000000 +1 2.6090000 1.0000000 D 1 - 1 0.43000000000 1.0000000 +1 0.4300000 1.0000000 D 1 - 1 0.10000000000 1.0000000 +1 0.1000000 1.0000000 MAGNESIUM S 7 - 1 31438.3495550 0.60912311326E-03 - 2 4715.5153354 0.47066196465E-02 - 3 1073.1629247 0.24135820657E-01 - 4 303.57238768 0.93628959834E-01 - 5 98.626251042 0.26646742093 - 6 34.943808417 0.47890929917 - 7 12.859785199 0.33698490286 +1 31438.3495550 0.60912311326E-03 +2 4715.5153354 0.47066196465E-02 +3 1073.1629247 0.24135820657E-01 +4 303.57238768 0.93628959834E-01 +5 98.626251042 0.26646742093 +6 34.943808417 0.47890929917 +7 12.859785199 0.33698490286 S 3 - 1 64.876913004 0.19180889307E-01 - 2 19.725520777 0.90913704392E-01 - 3 2.8951804339 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42.468271189 0.89980008258E-01 +4 15.616527580 0.25705880575 +5 6.1093988469 0.43515167292 P 1 - 1 2.4404160198 1.0000000 +1 2.4404160198 .34883240595 P 1 - 1 0.83882201296 1.0000000 +1 0.83882201296 1.0000000 P 1 - 1 0.31288746900 1.0000000 +1 0.31288746900 1.0000000 P 1 - 1 0.10770109004 1.0000000 +1 0.10770109004 1.0000000 P 1 - 1 0.30359833649E-01 1.0000000 +1 0.30359833649E-01 1.0000000 D 2 - 1 3.7560000000 0.20000000000 - 2 0.81200000000 1.0000000000 +1 3.75600000 0.20000000 +2 0.812000000 1.00000000 D 1 - 1 0.27300000000 1.0000000 +1 0.273000000 1.0000000 D 1 - 1 0.81547024970E-01 1.0000000 +1 0.81547024970E-01 1.0000000 F 1 - 1 0.55700000000 1.0000000 +1 0.557000000 1.0000000 CHLORINE S 7 - 1 69507.9909450 0.54314897497E-03 - 2 10426.1568800 0.41990463961E-02 - 3 2373.2334061 0.21592141679E-01 - 4 671.56420071 0.84598850094E-01 - 5 218.41999790 0.24757249724 - 6 77.572249714 0.47016930228 - 7 28.888815277 0.37436370716 +1 69507.9909450 0.54314897497E-03 +2 10426.1568800 0.41990463961E-02 +3 2373.2334061 0.21592141679E-01 +4 671.56420071 0.84598850094E-01 +5 218.41999790 0.24757249724 +6 77.572249714 0.47016930228 +7 28.888815277 0.37436370716 S 3 - 1 127.10527185 0.25182166603E-01 - 2 39.339582961 0.10786112456 - 3 7.6740679989 -0.27408821574 +1 127.10527185 0.25182166603E-01 +2 39.339582961 0.10786112456 +3 7.6740679989 -0.27408821574 S 2 - 1 3.8745627630 1.3213875014 - 2 1.8385832573 0.68636955368 +1 3.8745627630 1.3213875014 +2 1.8385832573 0.68636955368 S 1 - 1 0.50229057542 1.0000000 +1 0.50229057542 1.0000000 S 1 - 1 0.17962723420 1.0000000 +1 0.17962723420 1.0000000 S 1 - 1 0.61133095854E-01 1.0000000 +1 0.61133095854E-01 1.0000000 P 5 - 1 666.50423284 0.23632663836E-02 - 2 157.64241690 0.18879300374E-01 - 3 50.262520978 0.87206341273E-01 - 4 18.536078105 0.25285612970 - 5 7.2940532777 0.43507154820 +1 666.50423284 0.23632663836E-02 +2 157.64241690 0.18879300374E-01 +3 50.262520978 0.87206341273E-01 +4 18.536078105 0.25285612970 +5 7.2940532777 0.43507154820 P 1 - 1 2.9433248995 1.0000000 +1 2.9433248995 .35026513165 P 1 - 1 1.0404970818 1.0000000 +1 1.0404970818 1.0000000 P 1 - 1 0.38456415080 1.0000000 +1 0.38456415080 1.0000000 P 1 - 1 0.13069642732 1.0000000 +1 0.13069642732 1.0000000 P 1 - 1 0.35381580722E-01 1.0000000 +1 0.35381580722E-01 1.0000000 D 2 - 1 4.6100000000 0.20000000000 - 2 1.0110000000 1.0000000000 +1 4.61000000 0.20000000 +2 1.01100000 1.00000000 D 1 - 1 0.33900000000 1.0000000 +1 0.339000000 1.0000000 D 1 - 1 0.99601358790E-01 1.0000000 +1 0.99601358790E-01 1.0000000 F 1 - 1 0.70600000000 1.0000000 +1 0.706000000 1.0000000 ARGON S 7 - 1 79111.4229980 0.51029325002E-03 - 2 11864.7460090 0.39463036981E-02 - 3 2700.1642973 0.20307073910E-01 - 4 763.95943485 0.79691825214E-01 - 5 248.45150561 0.23420623836 - 6 88.283581000 0.44833849481 - 7 32.948607069 0.36408167400 +1 79111.4229980 0.51029325002E-03 +2 11864.7460090 0.39463036981E-02 +3 2700.1642973 0.20307073910E-01 +4 763.95943485 0.79691825214E-01 +5 248.45150561 0.23420623836 +6 88.283581000 0.44833849481 +7 32.948607069 0.36408167400 S 3 - 1 142.55358000 0.26387407001E-01 - 2 44.163688009 0.11226433999 - 3 8.9524995000 -0.26178922001 +1 142.55358000 0.26387407001E-01 +2 44.163688009 0.11226433999 +3 8.9524995000 -0.26178922001 S 2 - 1 4.5546920941 1.3002484998 - 2 2.1444079001 0.67197237009 +1 4.5546920941 1.3002484998 +2 2.1444079001 0.67197237009 S 1 - 1 0.60708777004 1.0000000 +1 0.60708777004 1.0000000 S 1 - 1 0.21651431999 1.0000000 +1 0.21651431999 1.0000000 S 1 - 1 0.73732186754E-01 1.0000000 +1 0.73732186754E-01 1.0000000 P 5 - 1 776.77541998 0.22028005003E-02 - 2 183.80107018 0.17694180008E-01 - 3 58.694003175 0.82431293717E-01 - 4 21.701591695 0.24207278863 - 5 8.5821489635 0.42263558251 +1 776.77541998 0.22028005003E-02 +2 183.80107018 0.17694180008E-01 +3 58.694003175 0.82431293717E-01 +4 21.701591695 0.24207278863 +5 8.5821489635 0.42263558251 P 1 - 1 3.4922679161 1.0000000 +1 3.4922679161 .34151806086 P 1 - 1 1.2637426998 1.0000000 +1 1.2637426998 1.0000000 P 1 - 1 0.46607870005 1.0000000 +1 0.46607870005 1.0000000 P 1 - 1 0.15766003000 1.0000000 +1 0.15766003000 1.0000000 P 1 - 1 0.41779128551E-01 1.0000000 +1 0.41779128551E-01 1.0000000 D 2 - 1 5.5510000000 0.20000000000 - 2 1.2350000000 1.0000000000 +1 5.55100000 0.20000000 +2 1.23500000 1.00000000 D 1 - 1 0.41200000000 1.0000000 +1 0.412000000 1.0000000 D 1 - 1 0.12039311859 1.0000000 +1 0.12039311859 1.0000000 F 1 - 1 0.89000000000 1.0000000 +1 0.890000000 1.0000000 POTASSIUM S 8 - 1 153976.1832500 0.23662636107E-03 - 2 23082.4976720 0.18342929137E-02 - 3 5253.2344745 0.95310527769E-02 - 4 1486.9550133 0.38638406980E-01 - 5 484.06333726 0.12480768502 - 6 173.56653980 0.29278861009 - 7 67.116381464 0.40633425860 - 8 26.339502054 0.20077215860 +1 153976.1832500 0.23662636107E-03 +2 23082.4976720 0.18342929137E-02 +3 5253.2344745 0.95310527769E-02 +4 1486.9550133 0.38638406980E-01 +5 484.06333726 0.12480768502 +6 173.56653980 0.29278861009 +7 67.116381464 0.40633425860 +8 26.339502054 0.20077215860 S 4 - 1 172.87693567 -0.24200960936E-01 - 2 53.058649063 -0.11553095040 - 3 7.9212753964 0.57455545175 - 4 3.2108880472 0.57023185107 +1 172.87693567 -0.24200960936E-01 +2 53.058649063 -0.11553095040 +3 7.9212753964 0.57455545175 +4 3.2108880472 0.57023185107 S 2 - 1 4.5662070895 -0.22615763466 - 2 0.70209907282 0.75528392045 +1 4.5662070895 -0.22615763466 +2 0.70209907282 0.75528392045 S 1 - 1 0.28258942635 1.0000000 +1 0.28258942635 1.0000000 S 1 - 1 0.35805824617E-01 1.0000000 +1 0.35805824617E-01 1.0000000 S 1 - 1 0.15819213245E-01 1.0000000 +1 0.15819213245E-01 1.0000000 P 6 - 1 728.18449873 0.26150689792E-02 - 2 172.13265061 0.20673630835E-01 - 3 54.829847075 0.93205603870E-01 - 4 20.166266494 0.25436518210 - 5 7.8610728806 0.39131132810 - 6 3.1105213132 0.22481345943 +1 728.18449873 0.26150689792E-02 +2 172.13265061 0.20673630835E-01 +3 54.829847075 0.93205603870E-01 +4 20.166266494 0.25436518210 +5 7.8610728806 0.39131132810 +6 3.1105213132 0.22481345943 P 3 - 1 11.757337492 -0.25777289217E-01 - 2 1.5139617411 0.57359428604 - 3 0.58328591795 1.0798320002 +1 11.757337492 -0.25777289217E-01 +2 1.5139617411 0.57359428604 +3 0.58328591795 1.0798320002 P 1 - 1 0.21570478076 1.0000000 +1 0.21570478076 1.0000000 P 1 - 1 0.41737000000E-01 1.0000000 +1 0.0417370 1.0000000 P 1 - 1 0.15208000000E-01 1.0000000 +1 0.15208000000E-01 1.0000000 D 1 - 1 0.93000000000 1.0000000 +1 0.9300000 1.0000000 D 1 - 1 0.18000000000 1.0000000 +1 0.1800000 1.0000000 D 1 - 1 0.54000000000E-01 1.0000000 +1 0.0540000 1.0000000 CALCIUM S 8 - 1 172517.3268500 0.23317502546E-03 - 2 25861.5192750 0.18076521980E-02 - 3 5885.6618668 0.93943844255E-02 - 4 1665.9730031 0.38108409009E-01 - 5 542.36718148 0.12331203853 - 6 194.57803492 0.29004470954 - 7 75.303597636 0.40587151157 - 8 29.574062589 0.20398410743 +1 172517.3268500 0.23317502546E-03 +2 25861.5192750 0.18076521980E-02 +3 5885.6618668 0.93943844255E-02 +4 1665.9730031 0.38108409009E-01 +5 542.36718148 0.12331203853 +6 194.57803492 0.29004470954 +7 75.303597636 0.40587151157 +8 29.574062589 0.20398410743 S 4 - 1 191.20074660 -0.24419759759E-01 - 2 58.840299883 -0.11547027448 - 3 8.9642540845 0.56356636717 - 4 3.6856960541 0.56709682704 +1 191.20074660 -0.24419759759E-01 +2 58.840299883 -0.11547027448 +3 8.9642540845 0.56356636717 +4 3.6856960541 0.56709682704 S 2 - 1 5.2464289726 -0.22825334325 - 2 0.84862621528 0.72625219172 +1 5.2464289726 -0.22825334325 +2 0.84862621528 0.72625219172 S 1 - 1 0.36743300538 1.0000000 +1 0.36743300538 1.0000000 S 1 - 1 0.66821582613E-01 1.0000000 +1 0.66821582613E-01 1.0000000 S 1 - 1 0.26759730445E-01 1.0000000 +1 0.26759730445E-01 1.0000000 P 6 - 1 836.97262058 0.25258346092E-02 - 2 197.93040142 0.20076506686E-01 - 3 63.135558054 0.91302987366E-01 - 4 23.282687170 0.25247029915 - 5 9.1176444932 0.39426326344 - 6 3.6336120139 0.23011559492 +1 836.97262058 0.25258346092E-02 +2 197.93040142 0.20076506686E-01 +3 63.135558054 0.91302987366E-01 +4 23.282687170 0.25247029915 +5 9.1176444932 0.39426326344 +6 3.6336120139 0.23011559492 P 3 - 1 13.494163120 -0.26495021951E-01 - 2 1.8139259790 0.55088108210 - 3 0.71981826006 1.0280616620 +1 13.494163120 -0.26495021951E-01 +2 1.8139259790 0.55088108210 +3 0.71981826006 1.0280616620 P 1 - 1 0.27629576992 1.0000000 +1 0.27629576992 1.0000000 P 1 - 1 0.74979000000E-01 1.0000000 +1 0.0749790 1.0000000 P 1 - 1 0.26927000000E-01 1.0000000 +1 0.0269270 1.0000000 D 2 - 1 5.4979093879 0.73770011433E-01 - 2 1.3177128032 0.26052853169 +1 5.4979093879 0.73770011433E-01 +2 1.3177128032 0.26052853169 D 1 - 1 0.32188682649 1.0000000 +1 0.32188682649 0.45233836380 D 1 - 1 0.70528614919E-01 1.0000000 +1 0.70528614919E-01 1.0000000 SCANDIUM S 8 - 1 191612.9187400 0.23076475942E-03 - 2 28723.8503630 0.17890329946E-02 - 3 6537.0116490 0.92990401140E-02 - 4 1850.3097171 0.37739438011E-01 - 5 602.38855156 0.12227148359 - 6 216.17324766 0.28814821470 - 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0.90357147549E-01 - 4 26.444824490 0.25201602503 - 5 10.393798285 0.39675535929 - 6 4.1606304559 0.23208624517 +1 947.34122823 0.24737208744E-02 +2 224.09699732 0.19742967060E-01 +3 71.560334882 0.90357147549E-01 +4 26.444824490 0.25201602503 +5 10.393798285 0.39675535929 +6 4.1606304559 0.23208624517 P 3 - 1 15.565737135 -0.27129423974E-01 - 2 2.1121544865 0.55109256629 - 3 0.84184709021 1.0090635806 +1 15.565737135 -0.27129423974E-01 +2 2.1121544865 0.55109256629 +3 0.84184709021 1.0090635806 P 1 - 1 0.32297542652 1.0000000 +1 0.32297542652 1.0000000 P 1 - 1 0.89748000000E-01 1.0000000 +1 0.0897480 1.0000000 P 1 - 1 0.22452578888E-01 1.0000000 +1 0.22452578888E-01 1.0000000 D 4 - 1 30.989390993 0.11902837431E-01 - 2 8.6905465069 0.67655856850E-01 - 3 2.9520256337 0.21332539722 - 4 1.0761910745 0.38391075578 +1 30.989390993 0.11902837431E-01 +2 8.6905465069 0.67655856850E-01 +3 2.9520256337 0.21332539722 +4 1.0761910745 0.38391075578 D 1 - 1 0.38338915095 1.0000000 +1 0.38338915095 .43354716259 D 1 - 1 0.12534686113 1.0000000 +1 0.12534686113 .24509263822 D 1 - 1 0.41000000000E-01 1.0000000 +1 0.0410000 1.0000000 F 1 - 1 0.34500000000 1.0000000 +1 0.3450000 1.0000000 TITANIUM S 8 - 1 211575.6902500 0.23318151011E-03 - 2 31714.9450580 0.18079690851E-02 - 3 7217.5476543 0.93984311352E-02 - 4 2042.9394247 0.38156853618E-01 - 5 665.12896208 0.12374757197 - 6 238.74942264 0.29208551143 - 7 92.508691001 0.41226800855 - 8 36.403919209 0.21090534061 +1 211575.6902500 0.23318151011E-03 +2 31714.9450580 0.18079690851E-02 +3 7217.5476543 0.93984311352E-02 +4 2042.9394247 0.38156853618E-01 +5 665.12896208 0.12374757197 +6 238.74942264 0.29208551143 +7 92.508691001 0.41226800855 +8 36.403919209 0.21090534061 S 4 - 1 232.72624607 -0.24920140738E-01 - 2 71.791209711 -0.11746490087 - 3 11.158534615 0.56503342318 - 4 4.6548135416 0.56211101812 +1 232.72624607 -0.24920140738E-01 +2 71.791209711 -0.11746490087 +3 11.158534615 0.56503342318 +4 4.6548135416 0.56211101812 S 2 - 1 6.8034629174 -0.23011425503 - 2 1.1201076403 0.72103186735 +1 6.8034629174 -0.23011425503 +2 1.1201076403 0.72103186735 S 1 - 1 0.48080118839 1.0000000 +1 0.48080118839 1.0000000 S 1 - 1 0.85157274977E-01 1.0000000 +1 0.85157274977E-01 1.0000000 S 1 - 1 0.32657477046E-01 1.0000000 +1 0.32657477046E-01 1.0000000 P 6 - 1 1063.1474732 0.24690839320E-02 - 2 251.56507061 0.19773345523E-01 - 3 80.408554854 0.90987976672E-01 - 4 29.768193269 0.25559900413 - 5 11.736830556 0.40489386764 - 6 4.7142375230 0.23693402558 +1 1063.1474732 0.24690839320E-02 +2 251.56507061 0.19773345523E-01 +3 80.408554854 0.90987976672E-01 +4 29.768193269 0.25559900413 +5 11.736830556 0.40489386764 +6 4.7142375230 0.23693402558 P 3 - 1 17.796803704 -0.27878639615E-01 - 2 2.4272698680 0.55672914668 - 3 0.96823445537 1.0055447350 +1 17.796803704 -0.27878639615E-01 +2 2.4272698680 0.55672914668 +3 0.96823445537 1.0055447350 P 1 - 1 0.37056694165 1.0000000 +1 0.37056694165 1.0000000 P 1 - 1 0.10156100000 1.0000000 +1 0.1015610 1.0000000 P 1 - 1 0.22796494396E-01 1.0000000 +1 0.22796494396E-01 1.0000000 D 4 - 1 37.713384723 0.11513835092E-01 - 2 10.692931184 0.67246343996E-01 - 3 3.6728446990 0.21484207775 - 4 1.3588590303 0.38890892779 +1 37.713384723 0.11513835092E-01 +2 10.692931184 0.67246343996E-01 +3 3.6728446990 0.21484207775 +4 1.3588590303 0.38890892779 D 1 - 1 0.49213295253 1.0000000 +1 0.49213295253 .43040835243 D 1 - 1 0.16330520653 1.0000000 +1 0.16330520653 .23253305465 D 1 - 1 0.54000000000E-01 1.0000000 +1 0.0540000 1.0000000 F 1 - 1 0.56200000000 1.0000000 +1 0.5620000 1.0000000 VANADIUM S 8 - 1 232340.6505800 0.23072410092E-03 - 2 34828.8411700 0.17888178962E-02 - 3 7926.5448691 0.92992490131E-02 - 4 2243.7733046 0.37761463347E-01 - 5 730.59322944 0.12255909662 - 6 262.32219631 0.28963508811 - 7 101.70403805 0.41004702955 - 8 40.064784617 0.21113610858 +1 232340.6505800 0.23072410092E-03 +2 34828.8411700 0.17888178962E-02 +3 7926.5448691 0.92992490131E-02 +4 2243.7733046 0.37761463347E-01 +5 730.59322944 0.12255909662 +6 262.32219631 0.28963508811 +7 101.70403805 0.41004702955 +8 40.064784617 0.21113610858 S 4 - 1 255.24014968 -0.24458116338E-01 - 2 78.804646961 -0.11527205366 - 3 12.340598946 0.55174749453 - 4 5.1742019219 0.54504528489 +1 255.24014968 -0.24458116338E-01 +2 78.804646961 -0.11527205366 +3 12.340598946 0.55174749453 +4 5.1742019219 0.54504528489 S 2 - 1 7.6513894469 -0.22967638286 - 2 1.2639759898 0.71683769077 +1 7.6513894469 -0.22967638286 +2 1.2639759898 0.71683769077 S 1 - 1 0.53861761721 1.0000000 +1 0.53861761721 1.0000000 S 1 - 1 0.92719296124E-01 1.0000000 +1 0.92719296124E-01 1.0000000 S 1 - 1 0.34998055176E-01 1.0000000 +1 0.34998055176E-01 1.0000000 P 6 - 1 1184.2369151 0.24449826729E-02 - 2 280.23075192 0.19643454466E-01 - 3 89.643627137 0.90796949190E-01 - 4 33.242411253 0.25650768222 - 5 13.144514452 0.40815393750 - 6 5.2948534140 0.23860378268 +1 1184.2369151 0.24449826729E-02 +2 280.23075192 0.19643454466E-01 +3 89.643627137 0.90796949190E-01 +4 33.242411253 0.25650768222 +5 13.144514452 0.40815393750 +6 5.2948534140 0.23860378268 P 3 - 1 20.175586851 -0.28241489023E-01 - 2 2.7605865197 0.55574635619 - 3 1.1008900902 0.99319919270 +1 20.175586851 -0.28241489023E-01 +2 2.7605865197 0.55574635619 +3 1.1008900902 0.99319919270 P 1 - 1 0.42013310739 1.0000000 +1 0.42013310739 1.0000000 P 1 - 1 0.11124800000 1.0000000 +1 0.1112480 1.0000000 P 1 - 1 0.25995909929E-01 1.0000000 +1 0.25995909929E-01 1.0000000 D 4 - 1 43.861134864 0.11487174238E-01 - 2 12.516021891 0.68247153977E-01 - 3 4.3313854957 0.21837784195 - 4 1.6138855773 0.39245212296 +1 43.861134864 0.11487174238E-01 +2 12.516021891 0.68247153977E-01 +3 4.3313854957 0.21837784195 +4 1.6138855773 0.39245212296 D 1 - 1 0.58749573961 1.0000000 +1 0.58749573961 .42634466786 D 1 - 1 0.19515723011 1.0000000 +1 0.19515723011 .22646562601 D 1 - 1 0.65000000000E-01 1.0000000 +1 0.0650000 1.0000000 F 1 - 1 0.83100000000 1.0000000 +1 0.8310000 1.0000000 CHROMIUM S 8 - 1 254477.8070400 0.23386945693E-03 - 2 38131.7970540 0.18142601800E-02 - 3 8675.2930607 0.94363925721E-02 - 4 2455.0099848 0.38343639367E-01 - 5 799.16217787 0.12459194837 - 6 286.90021489 0.29489696029 - 7 111.25413232 0.41846149607 - 8 43.864152636 0.21633763420 +1 254477.8070400 0.23386945693E-03 +2 38131.7970540 0.18142601800E-02 +3 8675.2930607 0.94363925721E-02 +4 2455.0099848 0.38343639367E-01 +5 799.16217787 0.12459194837 +6 286.90021489 0.29489696029 +7 111.25413232 0.41846149607 +8 43.864152636 0.21633763420 S 4 - 1 279.32669173 -0.23450908111E-01 - 2 86.274732376 -0.11080370027 - 3 13.555756113 0.53028965842 - 4 5.6978112751 0.51603516947 +1 279.32669173 -0.23450908111E-01 +2 86.274732376 -0.11080370027 +3 13.555756113 0.53028965842 +4 5.6978112751 0.51603516947 S 2 - 1 8.5636582615 -0.38109545675 - 2 1.3988296768 1.1991591436 +1 8.5636582615 -0.38109545675 +2 1.3988296768 1.1991591436 S 1 - 1 0.57288171116 1.0000000 +1 0.57288171116 1.0000000 S 1 - 1 0.90096171317E-01 1.0000000 +1 0.90096171317E-01 1.0000000 S 1 - 1 0.34125885135E-01 1.0000000 +1 0.34125885135E-01 1.0000000 P 6 - 1 1306.4398864 0.24277326185E-02 - 2 309.25311441 0.19544041017E-01 - 3 98.996273963 0.90651794553E-01 - 4 36.756916451 0.25699279154 - 5 14.566657077 0.40935504891 - 6 5.8739937432 0.23729388849 +1 1306.4398864 0.24277326185E-02 +2 309.25311441 0.19544041017E-01 +3 98.996273963 0.90651794553E-01 +4 36.756916451 0.25699279154 +5 14.566657077 0.40935504891 +6 5.8739937432 0.23729388849 P 3 - 1 22.890999695 -0.28166026613E-01 - 2 3.0855001822 0.56034120148 - 3 1.2132329118 0.98119019650 +1 22.890999695 -0.28166026613E-01 +2 3.0855001822 0.56034120148 +3 1.2132329118 0.98119019650 P 1 - 1 0.44931680699 1.0000000 +1 0.44931680699 1.0000000 P 1 - 1 0.12067500000 1.0000000 +1 0.1206750 1.0000000 P 1 - 1 0.25923467275E-01 1.0000000 +1 0.25923467275E-01 1.0000000 D 4 - 1 43.720074476 0.13622964026E-01 - 2 12.391242652 0.78935180133E-01 - 3 4.2639442006 0.23833840000 - 4 1.5525221790 0.39526851122 +1 43.720074476 0.13622964026E-01 +2 12.391242652 0.78935180133E-01 +3 4.2639442006 0.23833840000 +4 1.5525221790 0.39526851122 D 1 - 1 0.53761929485 1.0000000 +1 0.53761929485 .41061717056 D 1 - 1 0.16493173074 1.0000000 +1 0.16493173074 .24440410795 D 1 - 1 0.51000000000E-01 1.0000000 +1 0.0510000 1.0000000 F 1 - 1 1.1470000000 1.0000000 +1 1.1470000 1.0000000 MANGANESE S 8 - 1 277185.0015300 0.22838385133E-03 - 2 41550.7698900 0.17707650375E-02 - 3 9455.9700152 0.92077209994E-02 - 4 2676.5206482 0.37415971825E-01 - 5 871.46687530 0.12164861426 - 6 312.98306420 0.28824392499 - 7 121.44454051 0.41041600847 - 8 47.922598829 0.21372375145 +1 277185.0015300 0.22838385133E-03 +2 41550.7698900 0.17707650375E-02 +3 9455.9700152 0.92077209994E-02 +4 2676.5206482 0.37415971825E-01 +5 871.46687530 0.12164861426 +6 312.98306420 0.28824392499 +7 121.44454051 0.41041600847 +8 47.922598829 0.21372375145 S 4 - 1 303.66723163 -0.24589926140E-01 - 2 93.881403187 -0.11602608038 - 3 14.879421214 0.55112059677 - 4 6.2865200745 0.53707560756 +1 303.66723163 -0.24589926140E-01 +2 93.881403187 -0.11602608038 +3 14.879421214 0.55112059677 +4 6.2865200745 0.53707560756 S 2 - 1 9.4858591337 -0.22889262695 - 2 1.5698706158 0.71196169587 +1 9.4858591337 -0.22889262695 +2 1.5698706158 0.71196169587 S 1 - 1 0.65903213608 1.0000000 +1 0.65903213608 1.0000000 S 1 - 1 0.10686292371 1.0000000 +1 0.10686292371 1.0000000 S 1 - 1 0.39267435433E-01 1.0000000 +1 0.39267435433E-01 1.0000000 P 6 - 1 1444.7978182 0.23994136455E-02 - 2 342.06551197 0.19369286864E-01 - 3 109.58400891 0.90236108988E-01 - 4 40.747988173 0.25745467851 - 5 16.188626566 0.41272351958 - 6 6.5484505964 0.24087700007 +1 1444.7978182 0.23994136455E-02 +2 342.06551197 0.19369286864E-01 +3 109.58400891 0.90236108988E-01 +4 40.747988173 0.25745467851 +5 16.188626566 0.41272351958 +6 6.5484505964 0.24087700007 P 3 - 1 25.357086437 -0.28707174058E-01 - 2 3.4830168782 0.55208100712 - 3 1.3858800906 0.97226901379 +1 25.357086437 -0.28707174058E-01 +2 3.4830168782 0.55208100712 +3 1.3858800906 0.97226901379 P 1 - 1 0.52555094893 1.0000000 +1 0.52555094893 1.0000000 P 1 - 1 0.12765000000 1.0000000 +1 0.1276500 1.0000000 P 1 - 1 0.30240117841E-01 1.0000000 +1 0.30240117841E-01 1.0000000 D 4 - 1 56.563189119 0.11543245295E-01 - 2 16.278734711 0.70299845987E-01 - 3 5.6964273914 0.22450770821 - 4 2.1411147942 0.39703065434 +1 56.563189119 0.11543245294532E-01 +2 16.278734711 0.70299845987196E-01 +3 5.6964273914 0.22450770821295 +4 2.1411147942 0.39703065434226 D 1 - 1 0.78291801938 1.0000000 +1 0.78291801938 .41941039165375 D 1 - 1 0.25952311214 1.0000000 +1 0.25952311214 .21887261672743 D 1 - 1 0.86000000000E-01 1.0000000 +1 0.0860000 1.0000000 F 1 - 1 1.3260000000 1.0000000 +1 1.3260000 1.0000000 IRON S 8 - 1 300784.8463700 0.22806273096E-03 - 2 45088.9705570 0.17681788761E-02 - 3 10262.5163170 0.91927083490E-02 - 4 2905.2897293 0.37355495807E-01 - 5 946.11487137 0.12151108426 - 6 339.87832894 0.28818881468 - 7 131.94425588 0.41126612677 - 8 52.111494077 0.21518583573 +1 300784.8463700 0.22806273096E-03 +2 45088.9705570 0.17681788761E-02 +3 10262.5163170 0.91927083490E-02 +4 2905.2897293 0.37355495807E-01 +5 946.11487137 0.12151108426 +6 339.87832894 0.28818881468 +7 131.94425588 0.41126612677 +8 52.111494077 0.21518583573 S 4 - 1 329.48839267 -0.24745216477E-01 - 2 101.92332739 -0.11683089050 - 3 16.240462745 0.55293621136 - 4 6.8840675801 0.53601640182 +1 329.48839267 -0.24745216477E-01 +2 101.92332739 -0.11683089050 +3 16.240462745 0.55293621136 +4 6.8840675801 0.53601640182 S 2 - 1 10.470693782 -0.22912708577 - 2 1.7360039648 0.71159319984 +1 10.470693782 -0.22912708577 +2 1.7360039648 0.71159319984 S 1 - 1 0.72577288979 1.0000000 +1 0.72577288979 1.0000000 S 1 - 1 0.11595528203 1.0000000 +1 0.11595528203 1.0000000 S 1 - 1 0.41968227746E-01 1.0000000 +1 0.41968227746E-01 1.0000000 P 6 - 1 1585.3959970 0.23793960179E-02 - 2 375.38006499 0.19253154755E-01 - 3 120.31816501 0.90021836536E-01 - 4 44.788749031 0.25798172356 - 5 17.829278584 0.41492649744 - 6 7.2247153786 0.24207474784 +1 1585.3959970 0.23793960179E-02 +2 375.38006499 0.19253154755E-01 +3 120.31816501 0.90021836536E-01 +4 44.788749031 0.25798172356 +5 17.829278584 0.41492649744 +6 7.2247153786 0.24207474784 P 3 - 1 28.143219756 -0.29041755152E-01 - 2 3.8743241412 0.55312260343 - 3 1.5410752281 0.96771136842 +1 28.143219756 -0.29041755152E-01 +2 3.8743241412 0.55312260343 +3 1.5410752281 0.96771136842 P 1 - 1 0.58285615250 1.0000000 +1 0.58285615250 1.0000000 P 1 - 1 0.13491500000 1.0000000 +1 0.1349150 1.0000000 P 1 - 1 0.32659193959E-01 1.0000000 +1 0.32659193959E-01 1.0000000 D 4 - 1 61.996675034 0.11971972255E-01 - 2 17.873732552 0.73210135410E-01 - 3 6.2744782934 0.23103094314 - 4 2.3552337175 0.39910706494 +1 61.996675034 0.11971972255E-01 +2 17.873732552 0.73210135410E-01 +3 6.2744782934 0.23103094314 +4 2.3552337175 0.39910706494 D 1 - 1 0.85432239901 1.0000000 +1 0.85432239901 .41391589765 D 1 - 1 0.27869254413 1.0000000 +1 0.27869254413 .21909269782 D 1 - 1 0.91000000000E-01 1.0000000 +1 0.0910000 1.0000000 F 1 - 1 1.5980000000 1.0000000 +1 1.5980000 1.0000000 COBALT S 8 - 1 325817.0155300 0.22568462484E-03 - 2 48839.6364530 0.17499397533E-02 - 3 11114.9373070 0.91003134097E-02 - 4 3146.1603642 0.36996256837E-01 - 5 1024.4378465 0.12044269621 - 6 368.02508816 0.28598731649 - 7 142.91229205 0.40908312004 - 8 56.482649209 0.21500145739 +1 325817.0155300 0.22568462484E-03 +2 48839.6364530 0.17499397533E-02 +3 11114.9373070 0.91003134097E-02 +4 3146.1603642 0.36996256837E-01 +5 1024.4378465 0.12044269621 +6 368.02508816 0.28598731649 +7 142.91229205 0.40908312004 +8 56.482649209 0.21500145739 S 4 - 1 356.40298318 -0.24767059678E-01 - 2 110.31165215 -0.11702139134 - 3 17.659634834 0.55215522200 - 4 7.5059030479 0.53246877060 +1 356.40298318 -0.24767059678E-01 +2 110.31165215 -0.11702139134 +3 17.659634834 0.55215522200 +4 7.5059030479 0.53246877060 S 2 - 1 11.501807176 -0.22942470077 - 2 1.9081994606 0.71180933514 +1 11.501807176 -0.22942470077 +2 1.9081994606 0.71180933514 S 1 - 1 0.79396696891 1.0000000 +1 0.79396696891 1.0000000 S 1 - 1 0.12444448829 1.0000000 +1 0.12444448829 1.0000000 S 1 - 1 0.44444645379E-01 1.0000000 +1 0.44444645379E-01 1.0000000 P 6 - 1 1731.1369144 0.23905767685E-02 - 2 409.91750438 0.19382999967E-01 - 3 131.45648578 0.90905448509E-01 - 4 48.987439714 0.26146681577 - 5 19.537078992 0.42157264570 - 6 7.9287281634 0.24571813557 +1 1731.1369144 0.23905767685E-02 +2 409.91750438 0.19382999967E-01 +3 131.45648578 0.90905448509E-01 +4 48.987439714 0.26146681577 +5 19.537078992 0.42157264570 +6 7.9287281634 0.24571813557 P 3 - 1 31.076017584 -0.29438069973E-01 - 2 4.2835180697 0.55615568168 - 3 1.7022921563 0.96772195064 +1 31.076017584 -0.29438069973E-01 +2 4.2835180697 0.55615568168 +3 1.7022921563 0.96772195064 P 1 - 1 0.64202908602 1.0000000 +1 0.64202908602 1.0000000 P 1 - 1 0.14130800000 1.0000000 +1 0.1413080 1.0000000 P 1 - 1 0.34811056587E-01 1.0000000 +1 0.34811056587E-01 1.0000000 D 4 - 1 68.140745239 0.11983845360E-01 - 2 19.685241019 0.73688540475E-01 - 3 6.9322128825 0.23085496779 - 4 2.6025125694 0.39281059225 +1 68.140745239 0.11983845360E-01 +2 19.685241019 0.73688540475E-01 +3 6.9322128825 0.23085496779 +4 2.6025125694 0.39281059225 D 1 - 1 0.94016837302 1.0000000 +1 0.94016837302 .40203412228 D 1 - 1 0.30381457794 1.0000000 +1 0.30381457794 .21415606743 D 1 - 1 0.98000000000E-01 1.0000000 +1 0.0980000 1.0000000 F 1 - 1 1.9030000000 1.0000000 +1 1.9030000 1.0000000 NICKEL S 8 - 1 351535.7293500 0.22529386884E-03 - 2 52695.8092830 0.17468616223E-02 - 3 11992.4682930 0.90849992136E-02 - 4 3394.5776689 0.36940748447E-01 - 5 1105.3594585 0.12032819950 - 6 397.14677769 0.28596715057 - 7 154.27542974 0.40983020196 - 8 61.018723780 0.21620642851 +1 351535.7293500 0.22529386884E-03 +2 52695.8092830 0.17468616223E-02 +3 11992.4682930 0.90849992136E-02 +4 3394.5776689 0.36940748447E-01 +5 1105.3594585 0.12032819950 +6 397.14677769 0.28596715057 +7 154.27542974 0.40983020196 +8 61.018723780 0.21620642851 S 4 - 1 384.45559739 -0.24651279268E-01 - 2 119.04879199 -0.11658505277 - 3 19.137012223 0.54864126676 - 4 8.1526718562 0.52640051122 +1 384.45559739 -0.24651279268E-01 +2 119.04879199 -0.11658505277 +3 19.137012223 0.54864126676 +4 8.1526718562 0.52640051122 S 2 - 1 12.579408642 -0.22797884293 - 2 2.0870866081 0.70703738215 +1 12.579408642 -0.22797884293 +2 2.0870866081 0.70703738215 S 1 - 1 0.86432568555 1.0000000 +1 0.86432568555 1.0000000 S 1 - 1 0.13283169217 1.0000000 +1 0.13283169217 1.0000000 S 1 - 1 0.46845327726E-01 1.0000000 +1 0.46845327726E-01 1.0000000 P 6 - 1 1883.0907486 0.23748258443E-02 - 2 445.95155320 0.19289457172E-01 - 3 143.08430815 0.90718211507E-01 - 4 53.372920722 0.26181414117 - 5 21.321919357 0.42309149832 - 6 8.6643561994 0.24641686015 +1 1883.0907486 0.23748258443E-02 +2 445.95155320 0.19289457172E-01 +3 143.08430815 0.90718211507E-01 +4 53.372920722 0.26181414117 +5 21.321919357 0.42309149832 +6 8.6643561994 0.24641686015 P 3 - 1 34.144255211 -0.29677129163E-01 - 2 4.7122455921 0.55616824096 - 3 1.8709231845 0.96357766460 +1 34.144255211 -0.29677129163E-01 +2 4.7122455921 0.55616824096 +3 1.8709231845 0.96357766460 P 1 - 1 0.70370016267 1.0000000 +1 0.70370016267 1.0000000 P 1 - 1 0.14658800000 1.0000000 +1 0.1465880 1.0000000 P 1 - 1 0.36887339850E-01 1.0000000 +1 0.36887339850E-01 1.0000000 D 4 - 1 74.591603465 0.12077454672E-01 - 2 21.590632752 0.74637262154E-01 - 3 7.6246142580 0.23236775502 - 4 2.8632206762 0.39042651680 +1 74.591603465 0.12077454672E-01 +2 21.590632752 0.74637262154E-01 +3 7.6246142580 0.23236775502 +4 2.8632206762 0.39042651680 D 1 - 1 1.0311063388 1.0000000 +1 1.0311063388 .39509498921 D 1 - 1 0.33060760691 1.0000000 +1 0.33060760691 .21138769167 D 1 - 1 0.10600000000 1.0000000 +1 0.1060000 1.0000000 F 1 - 1 2.1740000000 1.0000000 +1 2.1740000 1.0000000 COPPER S 8 - 1 377518.7992300 0.22811766128E-03 - 2 56589.9843110 0.17688035931E-02 - 3 12878.7117060 0.91993460227E-02 - 4 3645.3752143 0.37411016434E-01 - 5 1187.0072945 0.12189873737 - 6 426.46421902 0.28983900714 - 7 165.70660164 0.41531872174 - 8 65.598942707 0.21905799287 +1 377518.7992300 0.22811766128E-03 +2 56589.9843110 0.17688035931E-02 +3 12878.7117060 0.91993460227E-02 +4 3645.3752143 0.37411016434E-01 +5 1187.0072945 0.12189873737 +6 426.46421902 0.28983900714 +7 165.70660164 0.41531872174 +8 65.598942707 0.21905799287 S 4 - 1 414.41265811 -0.24682525053E-01 - 2 128.32056039 -0.11716827406 - 3 20.622089750 0.55301315941 - 4 8.7821226045 0.52242718609 +1 414.41265811 -0.24682525053E-01 +2 128.32056039 -0.11716827406 +3 20.622089750 0.55301315941 +4 8.7821226045 0.52242718609 S 2 - 1 13.741372006 -0.22736061821 - 2 2.2431246833 0.71761210873 +1 13.741372006 -0.22736061821 +2 2.2431246833 0.71761210873 S 1 - 1 0.89370549079 1.0000000 +1 0.89370549079 1.0000000 S 1 - 1 0.10836699534 1.0000000 +1 0.10836699534 1.0000000 S 1 - 1 0.38806178058E-01 1.0000000 +1 0.38806178058E-01 1.0000000 P 6 - 1 2034.7596692 0.23524822298E-02 - 2 481.90468106 0.19134070751E-01 - 3 154.67482963 0.90171105278E-01 - 4 57.740576969 0.26063284735 - 5 23.099052811 0.42093485770 - 6 9.3882478591 0.24344615121 +1 2034.7596692 0.23524822298E-02 +2 481.90468106 0.19134070751E-01 +3 154.67482963 0.90171105278E-01 +4 57.740576969 0.26063284735 +5 23.099052811 0.42093485770 +6 9.3882478591 0.24344615121 P 3 - 1 37.596171210 -0.28991094530E-01 - 2 5.1240690810 0.54919083831 - 3 2.0119996085 0.93793330488 +1 37.596171210 -0.28991094530E-01 +2 5.1240690810 0.54919083831 +3 2.0119996085 0.93793330488 P 1 - 1 0.73860686002 1.0000000 +1 0.73860686002 1.0000000 P 1 - 1 0.15506500000 1.0000000 +1 0.1550650 1.0000000 P 1 - 1 0.34015997020E-01 1.0000000 +1 0.34015997020E-01 1.0000000 D 4 - 1 74.129460637 0.14363216676E-01 - 2 21.359842587 0.86628177096E-01 - 3 7.4995240537 0.25631430541 - 4 2.7601394169 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22.268083479 0.55367318468 - 4 9.5217310606 0.52628934936 +1 443.88077950 -0.24934274984E-01 +2 137.55875267 -0.11817955766 +3 22.268083479 0.55367318468 +4 9.5217310606 0.52628934936 S 2 - 1 14.874114065 -0.22929955254 - 2 2.4647517612 0.71135484742 +1 14.874114065 -0.22929955254 +2 2.4647517612 0.71135484742 S 1 - 1 1.0113272238 1.0000000 +1 1.0113272238 1.0000000 S 1 - 1 0.14919852089 1.0000000 +1 0.14919852089 1.0000000 S 1 - 1 0.51441872981E-01 1.0000000 +1 0.51441872981E-01 1.0000000 P 6 - 1 2205.3508534 0.23356240448E-02 - 2 522.35300699 0.19031022634E-01 - 3 167.73055542 0.89955758675E-01 - 4 62.670045373 0.26113248631 - 5 25.109749456 0.42348448173 - 6 10.225142681 0.24618926885 +1 2205.3508534 0.23356240448E-02 +2 522.35300699 0.19031022634E-01 +3 167.73055542 0.89955758675E-01 +4 62.670045373 0.26113248631 +5 25.109749456 0.42348448173 +6 10.225142681 0.24618926885 P 3 - 1 40.713442521 -0.30029667592E-01 - 2 5.6247090696 0.55575254864 - 3 2.2279949116 0.95581013442 +1 40.713442521 -0.30029667592E-01 +2 5.6247090696 0.55575254864 +3 2.2279949116 0.95581013442 P 1 - 1 0.83354741691 1.0000000 +1 0.83354741691 1.0000000 P 1 - 1 0.16245500000 1.0000000 +1 0.1624550 1.0000000 P 1 - 1 0.47769000000E-01 1.0000000 +1 0.0477690 1.0000000 P 1 - 1 0.21234841485E-01 1.0000000 +1 0.21234841485E-01 1.0000000 D 4 - 1 88.554315311 0.12728170015E-01 - 2 25.721525557 0.79394499843E-01 - 3 9.1278367624 0.24491506805 - 4 3.4312364064 0.40390526479 +1 88.554315311 0.12728170015E-01 +2 25.721525557 0.79394499843E-01 +3 9.1278367624 0.24491506805 +4 3.4312364064 0.40390526479 D 1 - 1 1.2308920645 1.0000000 +1 1.2308920645 .40158491145 D 1 - 1 0.39031845112 1.0000000 +1 0.39031845112 .21579805034 D 1 - 1 0.12400000000 1.0000000 +1 0.1240000 1.0000000 F 1 - 1 2.6140000000 1.0000000 +1 2.6140000 1.0000000 GALLIUM S 8 - 1 435548.6625400 0.23646329650E-03 - 2 65289.5890310 0.18335271776E-02 - 3 14858.7842560 0.95371863081E-02 - 4 4205.9734729 0.38803412468E-01 - 5 1369.6416431 0.12661604848 - 6 492.30348905 0.30175310292 - 7 191.41923233 0.43543934218 - 8 75.840558665 0.23282363780 +1 435548.6625400 0.23646329650E-03 +2 65289.5890310 0.18335271776E-02 +3 14858.7842560 0.95371863081E-02 +4 4205.9734729 0.38803412468E-01 +5 1369.6416431 0.12661604848 +6 492.30348905 0.30175310292 +7 191.41923233 0.43543934218 +8 75.840558665 0.23282363780 S 4 - 1 474.30810613 -0.26743707958E-01 - 2 147.10297560 -0.12654657542 - 3 23.982599435 0.58840346839 - 4 10.298230094 0.56324271589 +1 474.30810613 -0.26743707958E-01 +2 147.10297560 -0.12654657542 +3 23.982599435 0.58840346839 +4 10.298230094 0.56324271589 S 2 - 1 16.050381430 -0.24516439508 - 2 2.6988468784 0.74578049593 +1 16.050381430 -0.24516439508 +2 2.6988468784 0.74578049593 S 1 - 1 1.1428588736 1.0000000 +1 1.1428588736 1.0000000 S 1 - 1 0.20217652251 1.0000000 +1 0.20217652251 1.0000000 S 1 - 1 0.71980152032E-01 1.0000000 +1 0.71980152032E-01 1.0000000 S 1 - 1 0.30102057284E-01 1.0000000 +1 0.30102057284E-01 1.0000000 P 6 - 1 2432.0171070 0.22434065928E-02 - 2 576.12049582 0.18342265336E-01 - 3 185.11584354 0.87279697167E-01 - 4 69.246572556 0.25684868351 - 5 27.818107777 0.42398378107 - 6 11.420229938 0.25701340043 +1 2432.0171070 0.22434065928E-02 +2 576.12049582 0.18342265336E-01 +3 185.11584354 0.87279697167E-01 +4 69.246572556 0.25684868351 +5 27.818107777 0.42398378107 +6 11.420229938 0.25701340043 P 3 - 1 42.819661530 -0.19326519119E-01 - 2 6.3885901000 0.31571386917 - 3 2.6698993326 0.57617792822 +1 42.819661530 -0.19326519119E-01 +2 6.3885901000 0.31571386917 +3 2.6698993326 0.57617792822 P 1 - 1 1.0781783834 1.0000000 +1 1.0781783834 1.0000000 P 1 - 1 0.22796559371 1.0000000 +1 0.22796559371 1.0000000 P 1 - 1 0.62836234833E-01 1.0000000 +1 0.62836234833E-01 1.0000000 D 5 - 1 103.92331829 0.11464613652E-01 - 2 30.371094389 0.73625747383E-01 - 3 10.872078097 0.23505107382 - 4 4.1549137954 0.40318563513 - 5 1.5345659145 0.40824748152 +1 103.92331829 0.11464613652E-01 +2 30.371094389 0.73625747383E-01 +3 10.872078097 0.23505107382 +4 4.1549137954 0.40318563513 +5 1.5345659145 0.40824748152 D 1 - 1 0.51114263830 1.0000000 +1 0.51114263830 .20502439263 D 1 - 1 0.30622000000 1.0000000 +1 0.30622000 1.0000000 D 1 - 1 0.11391309000 1.0000000 +1 0.11391309 1.0000000 D 1 - 1 0.42871691594E-01 1.0000000 +1 0.42871691594E-01 1.0000000 F 1 - 1 0.30996095000 1.0000000 +1 0.30996095 1.0000000 GERMANIUM S 8 - 1 466115.0059200 0.22487264660E-03 - 2 69875.4207620 0.17435426729E-02 - 3 15903.2767160 0.90691482206E-02 - 4 4501.8233453 0.36906174685E-01 - 5 1466.0570924 0.12050167907 - 6 527.07841728 0.28748641703 - 7 205.00395074 0.41622321885 - 8 81.251596065 0.22397845695 +1 466115.0059200 0.22487264660E-03 +2 69875.4207620 0.17435426729E-02 +3 15903.2767160 0.90691482206E-02 +4 4501.8233453 0.36906174685E-01 +5 1466.0570924 0.12050167907 +6 527.07841728 0.28748641703 +7 205.00395074 0.41622321885 +8 81.251596065 0.22397845695 S 4 - 1 505.74661282 -0.25184609291E-01 - 2 156.96593744 -0.11898929721 - 3 25.761448176 0.54930135870 - 4 11.106654687 0.52939309129 +1 505.74661282 -0.25184609291E-01 +2 156.96593744 -0.11898929721 +3 25.761448176 0.54930135870 +4 11.106654687 0.52939309129 S 2 - 1 17.272059104 -0.22854595728 - 2 2.9438289048 0.68377930317 +1 17.272059104 -0.22854595728 +2 2.9438289048 0.68377930317 S 1 - 1 1.2839164916 1.0000000 +1 1.2839164916 1.0000000 S 1 - 1 0.25873337445 1.0000000 +1 0.25873337445 1.0000000 S 1 - 1 0.93524913177E-01 1.0000000 +1 0.93524913177E-01 1.0000000 S 1 - 1 0.41984351140E-01 1.0000000 +1 0.41984351140E-01 1.0000000 P 6 - 1 2633.9346241 0.22143925310E-02 - 2 624.00161628 0.18140899141E-01 - 3 200.58528404 0.86632184922E-01 - 4 75.097081525 0.25649020592 - 5 30.214388474 0.42658611262 - 6 12.440087567 0.26200527313 +1 2633.9346241 0.22143925310E-02 +2 624.00161628 0.18140899141E-01 +3 200.58528404 0.86632184922E-01 +4 75.097081525 0.25649020592 +5 30.214388474 0.42658611262 +6 12.440087567 0.26200527313 P 3 - 1 45.981316002 -0.20321767678E-01 - 2 6.9945654416 0.32013744527 - 3 2.9686001327 0.59051014555 +1 45.981316002 -0.20321767678E-01 +2 6.9945654416 0.32013744527 +3 2.9686001327 0.59051014555 P 1 - 1 1.2320988495 1.0000000 +1 1.2320988495 1.0000000 P 1 - 1 0.28981614974 1.0000000 +1 0.28981614974 1.0000000 P 1 - 1 0.85564606447E-01 1.0000000 +1 0.85564606447E-01 1.0000000 D 5 - 1 119.44887581 0.10586544521E-01 - 2 35.062915293 0.69601280945E-01 - 3 12.636924529 0.22807035287 - 4 4.8888672922 0.40301067220 - 5 1.8453195392 0.41304847015 +1 119.44887581 0.10586544521E-01 +2 35.062915293 0.69601280945E-01 +3 12.636924529 0.22807035287 +4 4.8888672922 0.40301067220 +5 1.8453195392 0.41304847015 D 1 - 1 0.63571158892 1.0000000 +1 0.63571158892 .19639209740 D 1 - 1 0.35492132000 1.0000000 +1 0.35492132 1.0000000 D 1 - 1 0.13155709000 1.0000000 +1 0.13155709 1.0000000 D 1 - 1 0.56134940012E-01 1.0000000 +1 0.56134940012E-01 1.0000000 F 1 - 1 0.36210645000 1.0000000 +1 0.36210645 1.0000000 ARSENIC S 8 - 1 498032.4215800 0.22740196900E-03 - 2 74656.8687430 0.17632816413E-02 - 3 16990.9600040 0.91728040381E-02 - 4 4809.6200321 0.37337829344E-01 - 5 1566.2887055 0.12199536117 - 6 563.21360499 0.29137475324 - 7 219.11179978 0.42326351479 - 8 86.866061030 0.22921464278 +1 498032.4215800 0.22740196900E-03 +2 74656.8687430 0.17632816413E-02 +3 16990.9600040 0.91728040381E-02 +4 4809.6200321 0.37337829344E-01 +5 1566.2887055 0.12199536117 +6 563.21360499 0.29137475324 +7 219.11179978 0.42326351479 +8 86.866061030 0.22921464278 S 4 - 1 538.19512479 -0.25254197297E-01 - 2 167.14850224 -0.11915461115 - 3 27.605517159 0.54628495980 - 4 11.947858521 0.53001520976 +1 538.19512479 -0.25254197297E-01 +2 167.14850224 -0.11915461115 +3 27.605517159 0.54628495980 +4 11.947858521 0.53001520976 S 2 - 1 18.538023133 -0.23479188136 - 2 3.2018985739 0.69167053428 +1 18.538023133 -0.23479188136 +2 3.2018985739 0.69167053428 S 1 - 1 1.4356522077 1.0000000 +1 1.4356522077 1.0000000 S 1 - 1 0.31837805200 1.0000000 +1 0.31837805200 1.0000000 S 1 - 1 0.11622632186 1.0000000 +1 0.11622632186 1.0000000 S 1 - 1 0.50450200093E-01 1.0000000 +1 0.50450200093E-01 1.0000000 P 6 - 1 2678.9421546 0.23318955287E-02 - 2 634.61765840 0.19042149977E-01 - 3 203.93967606 0.90229744913E-01 - 4 76.323890369 0.26169037693 - 5 30.664124943 0.41857168155 - 6 12.505056732 0.23447830190 +1 2678.9421546 0.23318955287E-02 +2 634.61765840 0.19042149977E-01 +3 203.93967606 0.90229744913E-01 +4 76.323890369 0.26169037693 +5 30.664124943 0.41857168155 +6 12.505056732 0.23447830190 P 4 - 1 49.256229549 -0.21235539870E-01 - 2 7.7274891466 0.30470206668 - 3 3.5410493476 0.52888373107 - 4 1.6985585501 0.37272250955 +1 49.256229549 -0.21235539870E-01 +2 7.7274891466 0.30470206668 +3 3.5410493476 0.52888373107 +4 1.6985585501 0.37272250955 P 1 - 1 0.76848071044 1.0000000 +1 0.76848071044 1.0000000 P 1 - 1 0.30050823260 1.0000000 +1 0.30050823260 1.0000000 P 1 - 1 0.98190639437E-01 1.0000000 +1 0.98190639437E-01 1.0000000 D 5 - 1 135.33289305 0.99291144106E-02 - 2 39.860212744 0.66568843496E-01 - 3 14.446428359 0.22275768307 - 4 5.6432900356 0.40309224382 - 5 2.1668188623 0.41671667946 +1 135.33289305 0.99291144106E-02 +2 39.860212744 0.66568843496E-01 +3 14.446428359 0.22275768307 +4 5.6432900356 0.40309224382 +5 2.1668188623 0.41671667946 D 1 - 1 0.76514970569 1.0000000 +1 0.76514970569 .18935502288 D 1 - 1 0.42434653000 1.0000000 +1 0.42434653 1.0000000 D 1 - 1 0.16331527000 1.0000000 +1 0.16331527 1.0000000 D 1 - 1 0.67575334568E-01 1.0000000 +1 0.67575334568E-01 1.0000000 F 1 - 1 0.43271941000 1.0000000 +1 0.43271941 1.0000000 SELENIUM S 8 - 1 531071.6669600 0.24108973168E-03 - 2 79603.0441170 0.18696431441E-02 - 3 18115.8442400 0.97271616536E-02 - 4 5127.8923194 0.39604793031E-01 - 5 1669.9130839 0.12948855136 - 6 600.57534527 0.30959437289 - 7 233.70021247 0.45115769216 - 8 92.672443932 0.24579189033 +1 531071.6669600 0.24108973168E-03 +2 79603.0441170 0.18696431441E-02 +3 18115.8442400 0.97271616536E-02 +4 5127.8923194 0.39604793031E-01 +5 1669.9130839 0.12948855136 +6 600.57534527 0.30959437289 +7 233.70021247 0.45115769216 +8 92.672443932 0.24579189033 S 4 - 1 571.57513675 -0.26895707881E-01 - 2 177.63686375 -0.12670989353 - 3 29.517767052 0.57699001719 - 4 12.824399795 0.56369075408 +1 571.57513675 -0.26895707881E-01 +2 177.63686375 -0.12670989353 +3 29.517767052 0.57699001719 +4 12.824399795 0.56369075408 S 2 - 1 19.848235841 -0.25132415534 - 2 3.4744018486 0.72905416980 +1 19.848235841 -0.25132415534 +2 3.4744018486 0.72905416980 S 1 - 1 1.5988910849 1.0000000 +1 1.5988910849 1.0000000 S 1 - 1 0.38333469387 1.0000000 +1 0.38333469387 1.0000000 S 1 - 1 0.14049742459 1.0000000 +1 0.14049742459 1.0000000 S 1 - 1 0.45053485505E-01 1.0000000 +1 0.45053485505E-01 1.0000000 P 6 - 1 2815.3500566 0.25569026854E-02 - 2 666.92558298 0.20874026901E-01 - 3 214.34213188 0.98772096250E-01 - 4 80.246687942 0.28471821221 - 5 32.251081288 0.45003584934 - 6 13.106432562 0.24416091055 +1 2815.3500566 0.25569026854E-02 +2 666.92558298 0.20874026901E-01 +3 214.34213188 0.98772096250E-01 +4 80.246687942 0.28471821221 +5 32.251081288 0.45003584934 +6 13.106432562 0.24416091055 P 4 - 1 53.366108516 -0.21558456273E-01 - 2 8.1827777195 0.32662310638 - 3 3.6239945672 0.57740499319 - 4 1.6341591401 0.34301320826 +1 53.366108516 -0.21558456273E-01 +2 8.1827777195 0.32662310638 +3 3.6239945672 0.57740499319 +4 1.6341591401 0.34301320826 P 1 - 1 0.58418320228 1.0000000 +1 0.58418320228 1.0000000 P 1 - 1 0.23966269279 1.0000000 +1 0.23966269279 1.0000000 P 1 - 1 0.88785134803E-01 1.0000000 +1 0.88785134803E-01 1.0000000 P 1 - 1 0.26632920997E-01 1.0000000 +1 0.26632920997E-01 1.0000000 D 5 - 1 151.82910279 0.93970276988E-02 - 2 44.839992523 0.64086503991E-01 - 3 16.328999510 0.21834238004 - 4 6.4305057612 0.40314789649 - 5 2.5048025169 0.41966491490 +1 151.82910279 0.93970276988E-02 +2 44.839992523 0.64086503991E-01 +3 16.328999510 0.21834238004 +4 6.4305057612 0.40314789649 +5 2.5048025169 0.41966491490 D 1 - 1 0.90271148434 1.0000000 +1 0.90271148434 .18366663432 D 1 - 1 0.47683613000 1.0000000 +1 0.47683613 1.0000000 D 1 - 1 0.18535160000 1.0000000 +1 0.18535160 1.0000000 D 1 - 1 0.64254758023E-01 1.0000000 +1 0.64254758023E-01 1.0000000 F 1 - 1 0.48866905000 1.0000000 +1 0.48866905 1.0000000 BROMINE S 8 - 1 565073.2525600 0.23660314690E-03 - 2 84701.7231790 0.18348332508E-02 - 3 19276.2719000 0.95465849860E-02 - 4 5456.4284576 0.38877142153E-01 - 5 1776.9503500 0.12718314231 - 6 639.19398276 0.30437662191 - 7 248.78823961 0.44490940497 - 8 98.678305494 0.24381643058 +1 565073.2525600 0.23660314690E-03 +2 84701.7231790 0.18348332508E-02 +3 19276.2719000 0.95465849860E-02 +4 5456.4284576 0.38877142153E-01 +5 1776.9503500 0.12718314231 +6 639.19398276 0.30437662191 +7 248.78823961 0.44490940497 +8 98.678305494 0.24381643058 S 4 - 1 606.07824568 -0.26527158709E-01 - 2 188.45598484 -0.12484584809 - 3 31.497144506 0.56468683559 - 4 13.736008320 0.55555268564 +1 606.07824568 -0.26527158709E-01 +2 188.45598484 -0.12484584809 +3 31.497144506 0.56468683559 +4 13.736008320 0.55555268564 S 2 - 1 21.203212766 -0.24940920493 - 2 3.7616420178 0.71213119743 +1 21.203212766 -0.24940920493 +2 3.7616420178 0.71213119743 S 1 - 1 1.7735933962 1.0000000 +1 1.7735933962 1.0000000 S 1 - 1 0.45197413664 1.0000000 +1 0.45197413664 1.0000000 S 1 - 1 0.16613377099 1.0000000 +1 0.16613377099 1.0000000 S 1 - 1 0.52769579657E-01 1.0000000 +1 0.52769579657E-01 1.0000000 P 6 - 1 3019.6955723 0.24971049798E-02 - 2 715.35481126 0.20419267596E-01 - 3 229.98328751 0.96897148309E-01 - 4 86.167844615 0.28053901252 - 5 34.667870802 0.44606390473 - 6 14.113870307 0.24410073923 +1 3019.6955723 0.24971049798E-02 +2 715.35481126 0.20419267596E-01 +3 229.98328751 0.96897148309E-01 +4 86.167844615 0.28053901252 +5 34.667870802 0.44606390473 +6 14.113870307 0.24410073923 P 4 - 1 57.085653082 -0.21855950710E-01 - 2 8.8193845840 0.32707075320 - 3 3.9340302872 0.57855229520 - 4 1.7998830384 0.33570987698 +1 57.085653082 -0.21855950710E-01 +2 8.8193845840 0.32707075320 +3 3.9340302872 0.57855229520 +4 1.7998830384 0.33570987698 P 1 - 1 0.66899410512 1.0000000 +1 0.66899410512 1.0000000 P 1 - 1 0.27136238231 1.0000000 +1 0.27136238231 1.0000000 P 1 - 1 0.10083790243 1.0000000 +1 0.10083790243 1.0000000 P 1 - 1 0.29005224647E-01 1.0000000 +1 0.29005224647E-01 1.0000000 D 5 - 1 168.85370257 0.89663981988E-02 - 2 49.977949919 0.62062059316E-01 - 3 18.274913338 0.21474732384 - 4 7.2455694631 0.40335336746 - 5 2.8562315025 0.42208813080 +1 168.85370257 0.89663981988E-02 +2 49.977949919 0.62062059316E-01 +3 18.274913338 0.21474732384 +4 7.2455694631 0.40335336746 +5 2.8562315025 0.42208813080 D 1 - 1 1.0459621144 1.0000000 +1 1.0459621144 .17874813267 D 1 - 1 0.56865655000 1.0000000 +1 0.56865655 1.0000000 D 1 - 1 0.22031490000 1.0000000 +1 0.22031490 1.0000000 D 1 - 1 0.75865567476E-01 1.0000000 +1 0.75865567476E-01 1.0000000 F 1 - 1 0.57083312000 1.0000000 +1 0.57083312 1.0000000 KRYPTON S 8 - 1 600250.9757500 0.23740610399E-03 - 2 89976.6507810 0.18410240539E-02 - 3 20476.8142250 0.95795580699E-02 - 4 5796.1554078 0.39020650488E-01 - 5 1887.5913196 0.12772645628 - 6 679.11458519 0.30596521300 - 7 264.38244511 0.44857474437 - 8 104.88368574 0.24722957327 +1 600250.9757500 0.23740610399E-03 +2 89976.6507810 0.18410240539E-02 +3 20476.8142250 0.95795580699E-02 +4 5796.1554078 0.39020650488E-01 +5 1887.5913196 0.12772645628 +6 679.11458519 0.30596521300 +7 264.38244511 0.44857474437 +8 104.88368574 0.24722957327 S 4 - 1 641.47370764 -0.26745279805E-01 - 2 199.57524820 -0.12571122567 - 3 33.545462954 0.56483736390 - 4 14.683955144 0.55972765539 +1 641.47370764 -0.26745279805E-01 +2 199.57524820 -0.12571122567 +3 33.545462954 0.56483736390 +4 14.683955144 0.55972765539 S 2 - 1 22.603101860 -0.25298771800 - 2 4.0650682991 0.70992159965 +1 22.603101860 -0.25298771800 +2 4.0650682991 0.70992159965 S 1 - 1 1.9611027060 1.0000000 +1 1.9611027060 1.0000000 S 1 - 1 0.52465147979 1.0000000 +1 0.52465147979 1.0000000 S 1 - 1 0.19332399511 1.0000000 +1 0.19332399511 1.0000000 S 1 - 1 0.61730246979E-01 1.0000000 +1 0.61730246979E-01 1.0000000 P 6 - 1 3232.9589614 0.24885607974E-02 - 2 765.96442694 0.20379007428E-01 - 3 246.33940810 0.96977188584E-01 - 4 92.365283041 0.28199960954 - 5 37.199509551 0.45116254358 - 6 15.172166534 0.24917131496 +1 3232.9589614 0.24885607974E-02 +2 765.96442694 0.20379007428E-01 +3 246.33940810 0.96977188584E-01 +4 92.365283041 0.28199960954 +5 37.199509551 0.45116254358 +6 15.172166534 0.24917131496 P 4 - 1 60.931321698 -0.22173603519E-01 - 2 9.4792600646 0.32838462778 - 3 4.2564686326 0.58124997120 - 4 1.9729313762 0.32863541783 +1 60.931321698 -0.22173603519E-01 +2 9.4792600646 0.32838462778 +3 4.2564686326 0.58124997120 +4 1.9729313762 0.32863541783 P 1 - 1 0.76337108716 1.0000000 +1 0.76337108716 1.0000000 P 1 - 1 0.30943625526 1.0000000 +1 0.30943625526 1.0000000 P 1 - 1 0.11569704458 1.0000000 +1 0.11569704458 1.0000000 P 1 - 1 0.32364688085E-01 1.0000000 +1 0.32364688085E-01 1.0000000 D 5 - 1 186.41760904 0.86120284601E-02 - 2 55.274124345 0.60394406304E-01 - 3 20.283219120 0.21181331869 - 4 8.0884536976 0.40366293413 - 5 3.2214033853 0.42402860686 +1 186.41760904 0.86120284601E-02 +2 55.274124345 0.60394406304E-01 +3 20.283219120 0.21181331869 +4 8.0884536976 0.40366293413 +5 3.2214033853 0.42402860686 D 1 - 1 1.1952170102 1.0000000 +1 1.1952170102 .17441742274 D 1 - 1 0.64800000000 1.0000000 +1 0.6480000 1.0000000 D 1 - 1 0.25100000000 1.0000000 +1 0.2510000 1.0000000 D 1 - 1 0.87900125404E-01 1.0000000 +1 0.87900125404E-01 1.0000000 F 1 - 1 0.62800000000 1.0000000 +1 0.6280000 1.0000000 RUBIDIUM S 2 - 1 7.4744618040 0.26997866363 - 2 6.7296180594 -0.42629251814 +1 7.4744618040 0.26997866363 +2 6.7296180594 -0.42629251814 S 1 - 1 2.7816640004 1.0000000 +1 2.7816640004 1.0000000 S 1 - 1 0.53452175148 1.0000000 +1 0.53452175148 1.0000000 S 1 - 1 0.22368793034 1.0000000 +1 0.22368793034 1.0000000 S 1 - 1 0.32410407052E-01 1.0000000 +1 0.32410407052E-01 1.0000000 S 1 - 1 0.14171047424E-01 1.0000000 +1 0.14171047424E-01 1.0000000 P 4 - 1 5.6720643194 0.48114224135E-01 - 2 3.3320183956 -0.18485131426 - 3 0.80150054910 0.42811864954 - 4 0.36302220227 0.58673165411 +1 5.6720643194 0.48114224135E-01 +2 3.3320183956 -0.18485131426 +3 0.80150054910 0.42811864954 +4 0.36302220227 0.58673165411 P 1 - 1 0.15733924392 1.0000000 +1 0.15733924392 1.0000000 P 1 - 1 0.40000000000E-01 1.0000000 +1 0.40000000000E-01 1.0000000 P 1 - 1 0.16000000000E-01 1.0000000 +1 0.16000000000E-01 1.0000000 D 1 - 1 0.25907866956 1.0000000 +1 0.25907866956 0.76806746340E-01 D 1 - 1 0.42507438045E-01 1.0000000 +1 0.42507438045E-01 0.37846160487 D 1 - 1 0.11909276840E-01 1.0000000 +1 0.11909276840E-01 1.0000000 STRONTIUM S 2 - 1 10.000000000 -0.18530550262 - 2 8.5000000000 0.33970355376 +1 10.000000000 -0.18530550262 +2 8.5000000000 0.33970355376 S 1 - 1 3.0057048856 1.0000000 +1 3.0057048856 1.0000000 S 1 - 1 0.61161287650 1.0000000 +1 0.61161287650 1.0000000 S 1 - 1 0.27393841217 1.0000000 +1 0.27393841217 1.0000000 S 1 - 1 0.57435564563E-01 1.0000000 +1 0.57435564563E-01 1.0000000 S 1 - 1 0.23338198665E-01 1.0000000 +1 0.23338198665E-01 1.0000000 P 4 - 1 7.5883077869 0.33731690287E-01 - 2 3.6731307392 -0.20523185005 - 3 0.90496618455 0.49209972665 - 4 0.43310256408 0.62105296512 +1 7.5883077869 0.33731690287E-01 +2 3.6731307392 -0.20523185005 +3 0.90496618455 0.49209972665 +4 0.43310256408 0.62105296512 P 1 - 1 0.20222168964 1.0000000 +1 0.20222168964 1.0000000 P 1 - 1 0.72000000000E-01 1.0000000 +1 0.72000000000E-01 1.0000000 P 1 - 1 0.25000000000E-01 1.0000000 +1 0.25000000000E-01 1.0000000 D 3 - 1 3.6180810000 -0.75010000000E-02 - 2 0.99665600000 0.10809800000 - 3 0.39073500000 0.27854000000 +1 3.6180810000 -0.75010000000E-02 +2 0.99665600000 0.10809800000 +3 0.39073500000 0.27854000000 D 1 - 1 0.12277000000 1.0000000 +1 0.12277000000 1.0000000 D 1 - 1 0.36655000000E-01 1.0000000 +1 0.36655000000E-01 1.0000000 YTTRIUM S 2 - 1 10.000000000 -0.17487686796 - 2 8.5000000000 0.34152345084 +1 10.000000000 -0.17487686796 +2 8.5000000000 0.34152345084 S 1 - 1 3.3653905454 1.0000000 +1 3.3653905454 1.0000000 S 1 - 1 0.68860679385 1.0000000 +1 0.68860679385 1.0000000 S 1 - 1 0.31191502936 1.0000000 +1 0.31191502936 1.0000000 S 1 - 1 0.70326042567E-01 1.0000000 +1 0.70326042567E-01 1.0000000 S 1 - 1 0.27733859327E-01 1.0000000 +1 0.27733859327E-01 1.0000000 P 4 - 1 8.0554093616 0.36410978939E-01 - 2 4.0163458751 -0.20872572547 - 3 1.0232915404 0.48956929335 - 4 0.49843561636 0.60611943833 +1 8.0554093616 0.36410978939E-01 +2 4.0163458751 -0.20872572547 +3 1.0232915404 0.48956929335 +4 0.49843561636 0.60611943833 P 1 - 1 0.23307661842 1.0000000 +1 0.23307661842 1.0000000 P 1 - 1 0.80000000000E-01 1.0000000 +1 0.80000000000E-01 1.0000000 P 1 - 1 0.27000000000E-01 1.0000000 +1 0.27000000000E-01 1.0000000 D 3 - 1 3.9030833060 -0.98209792625E-02 - 2 1.1363234302 0.19183629664 - 3 0.45617043877 0.40597788539 +1 3.9030833060 -0.98209792625E-02 +2 1.1363234302 0.19183629664 +3 0.45617043877 0.40597788539 D 1 - 1 0.17470950748 1.0000000 +1 0.17470950748 1.0000000 D 1 - 1 0.61978796638E-01 1.0000000 +1 0.61978796638E-01 1.0000000 F 1 - 1 0.26515000000 1.0000000 +1 0.2651500 1.0000000 ZIRCONIUM S 2 - 1 11.000000000 -0.19075595257 - 2 9.5000000000 0.33895588754 +1 11.000000000 -0.19075595257 +2 9.5000000000 0.33895588754 S 1 - 1 3.6383667759 1.0000000 +1 3.6383667759 1.0000000 S 1 - 1 0.76822026698 1.0000000 +1 0.76822026698 1.0000000 S 1 - 1 0.34036824036 1.0000000 +1 0.34036824036 1.0000000 S 1 - 1 0.75261298085E-01 1.0000000 +1 0.75261298085E-01 1.0000000 S 1 - 1 0.30131404705E-01 1.0000000 +1 0.30131404705E-01 1.0000000 P 4 - 1 8.6066305543 0.40404260236E-01 - 2 4.4400979958 -0.21187745201 - 3 1.1281026946 0.49164266891 - 4 0.54346076310 0.57303370658 +1 8.6066305543 0.40404260236E-01 +2 4.4400979958 -0.21187745201 +3 1.1281026946 0.49164266891 +4 0.54346076310 0.57303370658 P 1 - 1 0.25022406048 1.0000000 +1 0.25022406048 1.0000000 P 1 - 1 0.85000000000E-01 1.0000000 +1 0.85000000000E-01 1.0000000 P 1 - 1 0.29000000000E-01 1.0000000 +1 0.29000000000E-01 1.0000000 D 3 - 1 4.5567957795 -0.96190569023E-02 - 2 1.2904939797 0.20569990155 - 3 0.51646987222 0.41831381851 +1 4.5567957795 -0.96190569023E-02 +2 1.2904939797 0.20569990155 +3 0.51646987222 0.41831381851 D 1 - 1 0.19349797794 1.0000000 +1 0.19349797794 1.0000000 D 1 - 1 0.67309809967E-01 1.0000000 +1 0.67309809967E-01 1.0000000 F 1 - 1 0.39261000000 1.0000000 +1 0.3926100 1.0000000 NIOBIUM S 2 - 1 12.000000000 -0.20219507530 - 2 10.500000000 0.33640105939 +1 12.000000000 -0.20219507530 +2 10.500000000 0.33640105939 S 1 - 1 3.9276062854 1.0000000 +1 3.9276062854 1.0000000 S 1 - 1 0.85976543258 1.0000000 +1 0.85976543258 1.0000000 S 1 - 1 0.39074087505 1.0000000 +1 0.39074087505 1.0000000 S 1 - 1 0.86387259879E-01 1.0000000 +1 0.86387259879E-01 1.0000000 S 1 - 1 0.32906200326E-01 1.0000000 +1 0.32906200326E-01 1.0000000 P 4 - 1 9.2056285646 0.43347689874E-01 - 2 4.8679632125 -0.21302479233 - 3 1.2442155792 0.48102127136 - 4 0.60390590312 0.53917858960 +1 9.2056285646 0.43347689874E-01 +2 4.8679632125 -0.21302479233 +3 1.2442155792 0.48102127136 +4 0.60390590312 0.53917858960 P 1 - 1 0.27967675553 1.0000000 +1 0.27967675553 1.0000000 P 1 - 1 0.90000000000E-01 1.0000000 +1 0.90000000000E-01 1.0000000 P 1 - 1 0.30000000000E-01 1.0000000 +1 0.30000000000E-01 1.0000000 D 3 - 1 4.6170975867 -0.13574476955E-01 - 2 1.5663438480 0.20374310496 - 3 0.66952425826 0.42997453105 +1 4.6170975867 -0.13574476955E-01 +2 1.5663438480 0.20374310496 +3 0.66952425826 0.42997453105 D 1 - 1 0.27140946867 1.0000000 +1 0.27140946867 1.0000000 D 1 - 1 0.10054426592 1.0000000 +1 0.10054426592 1.0000000 F 1 - 1 0.52270000000 1.0000000 +1 0.5227000 1.0000000 MOLYBDENUM S 2 - 1 14.000000000 -0.22490043406 - 2 12.500000000 0.33151248555 +1 14.000000000 -0.22490043406 +2 12.500000000 0.33151248555 S 1 - 1 4.0921501803 1.0000000 +1 4.0921501803 1.0000000 S 1 - 1 0.97053602586 1.0000000 +1 0.97053602586 1.0000000 S 1 - 1 0.44217620170 1.0000000 +1 0.44217620170 1.0000000 S 1 - 1 0.92915024334E-01 1.0000000 +1 0.92915024334E-01 1.0000000 S 1 - 1 0.35016314389E-01 1.0000000 +1 0.35016314389E-01 1.0000000 P 4 - 1 8.8931117915 0.69994449475E-01 - 2 5.4689112270 -0.23547141883 - 3 1.3548473007 0.46315460007 - 4 0.65494867461 0.48820184710 +1 8.8931117915 0.69994449475E-01 +2 5.4689112270 -0.23547141883 +3 1.3548473007 0.46315460007 +4 0.65494867461 0.48820184710 P 1 - 1 0.30428197472 1.0000000 +1 0.30428197472 1.0000000 P 1 - 1 0.10000000000 1.0000000 +1 0.10000000000 1.0000000 P 1 - 1 0.33000000000E-01 1.0000000 +1 0.33000000000E-01 1.0000000 D 3 - 1 5.0044445497 -0.21587364862E-01 - 2 1.7736823324 0.20958680086 - 3 0.76950591696 0.43730880599 +1 5.0044445497 -0.21587364862E-01 +2 1.7736823324 0.20958680086 +3 0.76950591696 0.43730880599 D 1 - 1 0.31530878939 1.0000000 +1 0.31530878939 1.0000000 D 1 - 1 0.11754374390 1.0000000 +1 0.11754374390 1.0000000 F 1 - 1 0.65545000000 1.0000000 +1 0.6554500 1.0000000 TECHNETIUM S 2 - 1 15.000000000 -0.19945408941 - 2 12.910581694 0.33689922245 +1 15.000000000 -0.19945408941 +2 12.910581694 0.33689922245 S 1 - 1 4.4493321158 1.0000000 +1 4.4493321158 1.0000000 S 1 - 1 1.0548409451 1.0000000 +1 1.0548409451 1.0000000 S 1 - 1 0.47909677246 1.0000000 +1 0.47909677246 1.0000000 S 1 - 1 0.99124162989E-01 1.0000000 +1 0.99124162989E-01 1.0000000 S 1 - 1 0.36882799789E-01 1.0000000 +1 0.36882799789E-01 1.0000000 P 4 - 1 10.027138011 0.61481602710E-01 - 2 5.8463419741 -0.23600729385 - 3 1.4968345491 0.47746483995 - 4 0.72934632066 0.50731543496 +1 10.027138011 0.61481602710E-01 +2 5.8463419741 -0.23600729385 +3 1.4968345491 0.47746483995 +4 0.72934632066 0.50731543496 P 1 - 1 0.33913558879 1.0000000 +1 0.33913558879 1.0000000 P 1 - 1 0.11000000000 1.0000000 +1 0.11000000000 1.0000000 P 1 - 1 0.35000000000E-01 1.0000000 +1 0.35000000000E-01 1.0000000 D 3 - 1 5.0906268699 -0.32176405405E-01 - 2 2.0156178510 0.21280802536 - 3 0.88113887240 0.44403309175 +1 5.0906268699 -0.32176405405E-01 +2 2.0156178510 0.21280802536 +3 0.88113887240 0.44403309175 D 1 - 1 0.36427094833 1.0000000 +1 0.36427094833 1.0000000 D 1 - 1 0.13678402297 1.0000000 +1 0.13678402297 1.0000000 F 1 - 1 0.79085000000 1.0000000 +1 0.7908500 1.0000000 RUTHENIUM S 2 - 1 16.000000000 -0.20634002919 - 2 13.910581694 0.33550437725 +1 16.000000000 -0.20634002919 +2 13.910581694 0.33550437725 S 1 - 1 4.7967971407 1.0000000 +1 4.7967971407 1.0000000 S 1 - 1 1.1555425594 1.0000000 +1 1.1555425594 1.0000000 S 1 - 1 0.52455741182 1.0000000 +1 0.52455741182 1.0000000 S 1 - 1 0.10734572646 1.0000000 +1 0.10734572646 1.0000000 S 1 - 1 0.39432760192E-01 1.0000000 +1 0.39432760192E-01 1.0000000 P 4 - 1 11.187208671 0.53225073263E-01 - 2 6.2477688734 -0.22731662050 - 3 1.6279472859 0.47869486056 - 4 0.79326493538 0.50213311567 +1 11.187208671 0.53225073263E-01 +2 6.2477688734 -0.22731662050 +3 1.6279472859 0.47869486056 +4 0.79326493538 0.50213311567 P 1 - 1 0.36707276865 1.0000000 +1 0.36707276865 1.0000000 P 1 - 1 0.11500000000 1.0000000 +1 0.11500000000 1.0000000 P 1 - 1 0.37000000000E-01 1.0000000 +1 0.37000000000E-01 1.0000000 D 3 - 1 5.7341846619 -0.35266111560E-01 - 2 2.2483686294 0.21802502222 - 3 0.98376978359 0.44709565013 +1 5.7341846619 -0.35266111560E-01 +2 2.2483686294 0.21802502222 +3 0.98376978359 0.44709565013 D 1 - 1 0.40379445583 1.0000000 +1 0.40379445583 1.0000000 D 1 - 1 0.14978618173 1.0000000 +1 0.14978618173 1.0000000 F 1 - 1 0.94314000000 1.0000000 +1 0.9431400 1.0000000 RHODIUM S 2 - 1 17.000000000 -0.16690803139 - 2 13.910581694 0.34235001652 +1 17.000000000 -0.16690803139 +2 13.910581694 0.34235001652 S 1 - 1 5.2481265288 1.0000000 +1 5.2481265288 1.0000000 S 1 - 1 1.2262575928 1.0000000 +1 1.2262575928 1.0000000 S 1 - 1 0.53930216349 1.0000000 +1 0.53930216349 1.0000000 S 1 - 1 0.10130730377 1.0000000 +1 0.10130730377 1.0000000 S 1 - 1 0.37124139005E-01 1.0000000 +1 0.37124139005E-01 1.0000000 P 4 - 1 11.767103631 0.59494859388E-01 - 2 6.7485133083 -0.23735853477 - 3 1.7502679834 0.49019334303 - 4 0.84321166133 0.50623933751 +1 11.767103631 0.59494859388E-01 +2 6.7485133083 -0.23735853477 +3 1.7502679834 0.49019334303 +4 0.84321166133 0.50623933751 P 1 - 1 0.38295544759 1.0000000 +1 0.38295544759 1.0000000 P 1 - 1 0.11500000000 1.0000000 +1 0.11500000000 1.0000000 P 1 - 1 0.37000000000E-01 1.0000000 +1 0.37000000000E-01 1.0000000 D 4 - 1 19.857830136 0.66960778187E-02 - 2 10.061378139 -0.21981738213E-01 - 3 2.2619546477 0.37918706236 - 4 0.97098845035 0.67289976592 +1 19.857830136 0.66960778187E-02 +2 10.061378139 -0.21981738213E-01 +3 2.2619546477 0.37918706236 +4 0.97098845035 0.67289976592 D 1 - 1 0.38391195297 1.0000000 +1 0.38391195297 1.0000000 D 1 - 1 0.13537026904 1.0000000 +1 0.13537026904 1.0000000 F 1 - 1 1.0949900000 1.0000000 +1 1.0949900 1.0000000 PALLADIUM S 2 - 1 18.000000000 -0.16605388598 - 2 14.662134308 0.34899955055 +1 18.000000000 -0.16605388598 +2 14.662134308 0.34899955055 S 1 - 1 5.6388709265 1.0000000 +1 5.6388709265 1.0000000 S 1 - 1 1.3198953252 1.0000000 +1 1.3198953252 1.0000000 S 1 - 1 0.57817908509 1.0000000 +1 0.57817908509 1.0000000 S 1 - 1 0.10352166239 1.0000000 +1 0.10352166239 1.0000000 S 1 - 1 0.37548442674E-01 1.0000000 +1 0.37548442674E-01 1.0000000 P 4 - 1 12.552899300 0.61728998206E-01 - 2 7.2444496380 -0.24178626753 - 3 1.8905941078 0.49453200915 - 4 0.90737168760 0.50454362626 +1 12.552899300 0.61728998206E-01 +2 7.2444496380 -0.24178626753 +3 1.8905941078 0.49453200915 +4 0.90737168760 0.50454362626 P 1 - 1 0.40877210813 1.0000000 +1 0.40877210813 1.0000000 P 1 - 1 0.11500000000 1.0000000 +1 0.11500000000 1.0000000 P 1 - 1 0.37000000000E-01 1.0000000 +1 0.37000000000E-01 1.0000000 D 4 - 1 22.357457575 0.39559479546E-02 - 2 10.682526382 -0.14039011601E-01 - 3 2.4858232550 0.24219476776 - 4 1.0735333903 0.42580283281 +1 22.357457575 0.39559479546E-02 +2 10.682526382 -0.14039011601E-01 +3 2.4858232550 0.24219476776 +4 1.0735333903 0.42580283281 D 1 - 1 0.42613842853 1.0000000 +1 0.42613842853 1.0000000 D 1 - 1 0.15046355385 1.0000000 +1 0.15046355385 1.0000000 F 1 - 1 1.2462900000 1.0000000 +1 1.2462900 1.0000000 SILVER S 2 - 1 19.000000000 -0.16600104141 - 2 15.428199933 0.35665095918 +1 19.000000000 -0.16600104141 +2 15.428199933 0.35665095918 S 1 - 1 6.0553507268 1.0000000 +1 6.0553507268 1.0000000 S 1 - 1 1.4162368935 1.0000000 +1 1.4162368935 1.0000000 S 1 - 1 0.61758635858 1.0000000 +1 0.61758635858 1.0000000 S 1 - 1 0.10474197431 1.0000000 +1 0.10474197431 1.0000000 S 1 - 1 0.37685106264E-01 1.0000000 +1 0.37685106264E-01 1.0000000 P 4 - 1 13.188180180 0.66928737147E-01 - 2 7.7952789138 -0.24735235409 - 3 2.0351571912 0.49154280216 - 4 0.98093914842 0.49741609006 +1 13.188180180 0.66928737147E-01 +2 7.7952789138 -0.24735235409 +3 2.0351571912 0.49154280216 +4 0.98093914842 0.49741609006 P 1 - 1 0.44451179958 1.0000000 +1 0.44451179958 1.0000000 P 1 - 1 0.13000000000 1.0000000 +1 0.13000000000 1.0000000 P 1 - 1 0.41200000000E-01 1.0000000 +1 0.41200000000E-01 1.0000000 D 4 - 1 25.784397351 0.35645063082E-02 - 2 11.396636755 -0.12984262784E-01 - 3 2.7345581361 0.24108826548 - 4 1.1873583605 0.42412330744 +1 25.784397351 0.35645063082E-02 +2 11.396636755 -0.12984262784E-01 +3 2.7345581361 0.24108826548 +4 1.1873583605 0.42412330744 D 1 - 1 0.47316910566 1.0000000 +1 0.47316910566 1.0000000 D 1 - 1 0.16746017986 1.0000000 +1 0.16746017986 1.0000000 F 1 - 1 1.3971100000 1.0000000 +1 1.3971100 1.0000000 CADMIUM S 2 - 1 20.000000000 -0.17401196927 - 2 16.309051661 0.37137277194 +1 20.000000000 -0.17401196927 +2 16.309051661 0.37137277194 S 1 - 1 6.4512709901 1.0000000 +1 6.4512709901 1.0000000 S 1 - 1 1.5350047390 1.0000000 +1 1.5350047390 1.0000000 S 1 - 1 0.68983631523 1.0000000 +1 0.68983631523 1.0000000 S 1 - 1 0.13475720977 1.0000000 +1 0.13475720977 1.0000000 S 1 - 1 0.47416874527E-01 1.0000000 +1 0.47416874527E-01 1.0000000 P 4 - 1 14.000681404 0.69333062793E-01 - 2 8.3094019872 -0.25420103681 - 3 2.2020058122 0.49200980368 - 4 1.0779246137 0.49702118131 +1 14.000681404 0.69333062793E-01 +2 8.3094019872 -0.25420103681 +3 2.2020058122 0.49200980368 +4 1.0779246137 0.49702118131 P 1 - 1 0.50111879846 1.0000000 +1 0.50111879846 1.0000000 P 1 - 1 0.16000000000 1.0000000 +1 0.16000000000 1.0000000 P 1 - 1 0.51600000000E-01 1.0000000 +1 0.51600000000E-01 1.0000000 D 4 - 1 30.380789793 0.32545123835E-02 - 2 11.474551578 -0.14212074843E-01 - 3 3.0507394903 0.24961756436 - 4 1.3622028524 0.44905635176 +1 30.380789793 0.32545123835E-02 +2 11.474551578 -0.14212074843E-01 +3 3.0507394903 0.24961756436 +4 1.3622028524 0.44905635176 D 1 - 1 0.56399409888 1.0000000 +1 0.56399409888 1.0000000 D 1 - 1 0.20916686535 1.0000000 +1 0.20916686535 1.0000000 F 1 - 1 1.5981300000 1.0000000 +1 1.5981300 1.0000000 INDIUM S 4 - 1 847.79276774 0.12432052471E-03 - 2 72.041054824 0.23600367607E-02 - 3 41.061316522 -0.85588299453E-02 - 4 12.407609713 0.62952032489 +1 847.79276774 0.12432052471E-03 +2 72.041054824 0.23600367607E-02 +3 41.061316522 -0.85588299453E-02 +4 12.407609713 0.62952032489 S 2 - 1 11.640316941 1.5543429200 - 2 6.3695642727 0.67492488361 +1 11.640316941 1.5543429200 +2 6.3695642727 0.67492488361 S 1 - 1 1.7063236353 1.0000000 +1 1.7063236353 1.0000000 S 1 - 1 0.78666967936 1.0000000 +1 0.78666967936 1.0000000 S 1 - 1 0.16965196873 1.0000000 +1 0.16965196873 1.0000000 S 1 - 1 0.62074858667E-01 1.0000000 +1 0.62074858667E-01 1.0000000 S 1 - 1 0.21521728159E-01 1.0000000 +1 0.21521728159E-01 1.0000000 P 3 - 1 268.28136685 0.11542193636E-03 - 2 14.781553782 0.77779830292E-01 - 3 8.8041476194 -0.28332389472 +1 268.28136685 0.11542193636E-03 +2 14.781553782 0.77779830292E-01 +3 8.8041476194 -0.28332389472 P 3 - 1 2.3717277227 0.47896111744 - 2 1.1927065422 0.48293819961 - 3 0.58352812041 0.16843883728 +1 2.3717277227 0.47896111744 +2 1.1927065422 0.48293819961 +3 0.58352812041 0.16843883728 P 1 - 1 0.23280968310 1.0000000 +1 0.23280968310 1.0000000 P 1 - 1 0.88674065208E-01 1.0000000 +1 0.88674065208E-01 1.0000000 P 1 - 1 0.33598828267E-01 1.0000000 +1 0.33598828267E-01 1.0000000 D 6 - 1 94.282575063 0.43652729696E-03 - 2 19.716431102 0.63918753088 - 3 19.600106824 -0.64663115577 - 4 3.5643186737 0.21187579614 - 5 1.7017801400 0.42129321741 - 6 0.76456615531 0.38418127707 +1 94.282575063 0.43652729696E-03 +2 19.716431102 0.63918753088 +3 19.600106824 -0.64663115577 +4 3.5643186737 0.21187579614 +5 1.7017801400 0.42129321741 +6 0.76456615531 0.38418127707 D 1 - 1 0.31826765584 1.0000000 +1 0.31826765584 1.0000000 D 1 - 1 0.10000000000 1.0000000 +1 0.10000000000 1.0000000 D 1 - 1 0.32239251448E-01 1.0000000 +1 0.32239251448E-01 1.0000000 F 1 - 1 0.26415991000 1.0000000 +1 0.9000000 1.0000000 F 1 - 1 0.90000000000 1.0000000 +1 0.26415991 1.0000000 TIN S 4 - 1 1577.0715931 0.17042767713E-03 - 2 235.26601078 0.81467057272E-03 - 3 38.206330645 -0.39057904293E-02 - 4 13.097031765 0.53245922343 +1 1577.0715931 0.17042767713E-03 +2 235.26601078 0.81467057272E-03 +3 38.206330645 -0.39057904293E-02 +4 13.097031765 0.53245922343 S 2 - 1 11.681492759 1.5435287275 - 2 5.9647604361 0.76421510041 +1 11.681492759 1.5435287275 +2 5.9647604361 0.76421510041 S 1 - 1 1.8891070740 1.0000000 +1 1.8891070740 1.0000000 S 1 - 1 0.88514080630 1.0000000 +1 0.88514080630 1.0000000 S 1 - 1 0.20500105152 1.0000000 +1 0.20500105152 1.0000000 S 1 - 1 0.76748551032E-01 1.0000000 +1 0.76748551032E-01 1.0000000 S 1 - 1 0.29138072540E-01 1.0000000 +1 0.29138072540E-01 1.0000000 P 3 - 1 221.55767496 0.31125177983E-03 - 2 21.084021433 0.31108097016E-01 - 3 8.7600138521 -0.27571560918 +1 221.55767496 0.31125177983E-03 +2 21.084021433 0.31108097016E-01 +3 8.7600138521 -0.27571560918 P 3 - 1 2.5912909722 0.45912328666 - 2 1.3426801157 0.49682867217 - 3 0.67732735829 0.18962377821 +1 2.5912909722 0.45912328666 +2 1.3426801157 0.49682867217 +3 0.67732735829 0.18962377821 P 1 - 1 0.29418756752 1.0000000 +1 0.29418756752 1.0000000 P 1 - 1 0.11863762052 1.0000000 +1 0.11863762052 1.0000000 P 1 - 1 0.46215750632E-01 1.0000000 +1 0.46215750632E-01 1.0000000 D 6 - 1 108.33210154 0.46561853277E-03 - 2 23.703936630 0.54063163067E-01 - 3 22.339843906 -0.58928768877E-01 - 4 4.0874834028 0.19588500896 - 5 1.9737354146 0.42301799185 - 6 0.90158257692 0.39252716176 +1 108.33210154 0.46561853277E-03 +2 23.703936630 0.54063163067E-01 +3 22.339843906 -0.58928768877E-01 +4 4.0874834028 0.19588500896 +5 1.9737354146 0.42301799185 +6 0.90158257692 0.39252716176 D 1 - 1 0.38237153649 1.0000000 +1 0.38237153649 1.0000000 D 1 - 1 0.12000000000 1.0000000 +1 0.12000000000 1.0000000 D 1 - 1 0.42090514124E-01 1.0000000 +1 0.42090514124E-01 1.0000000 F 1 - 1 0.29392848500 1.0000000 +1 1.0000000 1.0000000 F 1 - 1 1.0000000000 1.0000000 +1 0.2939284850 1.0000000 ANTIMONY S 4 - 1 1612.4199933 0.28540380783E-03 - 2 238.84452097 0.13393778746E-02 - 3 23.998118809 -0.49388154574E-01 - 4 15.193124213 0.43392227254 +1 1612.4199933 0.28540380783E-03 +2 238.84452097 0.13393778746E-02 +3 23.998118809 -0.49388154574E-01 +4 15.193124213 0.43392227254 S 2 - 1 11.736409733 0.92125519965 - 2 6.5259774794 0.79235280226 +1 11.736409733 0.92125519965 +2 6.5259774794 0.79235280226 S 1 - 1 2.0247451872 1.0000000 +1 2.0247451872 1.0000000 S 1 - 1 0.97113418587 1.0000000 +1 0.97113418587 1.0000000 S 1 - 1 0.24254333998 1.0000000 +1 0.24254333998 1.0000000 S 1 - 1 0.92206608177E-01 1.0000000 +1 0.92206608177E-01 1.0000000 S 1 - 1 0.36577483213E-01 1.0000000 +1 0.36577483213E-01 1.0000000 P 3 - 1 215.68393354 0.26051823221E-03 - 2 16.374479088 0.73728000195E-01 - 3 9.7216283345 -0.27230028128 +1 215.68393354 0.26051823221E-03 +2 16.374479088 0.73728000195E-01 +3 9.7216283345 -0.27230028128 P 3 - 1 2.7982643154 0.46472692374 - 2 1.4711045033 0.50364242075 - 3 0.75165385301 0.18706666294 +1 2.7982643154 0.46472692374 +2 1.4711045033 0.50364242075 +3 0.75165385301 0.18706666294 P 1 - 1 0.33168699849 1.0000000 +1 0.33168699849 1.0000000 P 1 - 1 0.13931606366 1.0000000 +1 0.13931606366 1.0000000 P 1 - 1 0.56399307526E-01 1.0000000 +1 0.56399307526E-01 1.0000000 D 6 - 1 115.90312253 0.53140915051E-03 - 2 30.474233720 0.59411139166E-02 - 3 18.228418239 -0.10563706947E-01 - 4 4.3291456646 0.20348177341 - 5 2.1294818496 0.42748378928 - 6 0.99682636692 0.38539560809 +1 115.90312253 0.53140915051E-03 +2 30.474233720 0.59411139166E-02 +3 18.228418239 -0.10563706947E-01 +4 4.3291456646 0.20348177341 +5 2.1294818496 0.42748378928 +6 0.99682636692 0.38539560809 D 1 - 1 0.43347239863 1.0000000 +1 0.43347239863 1.0000000 D 1 - 1 0.14000000000 1.0000000 +1 0.14000000000 1.0000000 D 1 - 1 0.51699812575E-01 1.0000000 +1 0.51699812575E-01 1.0000000 F 1 - 1 0.32369706000 1.0000000 +1 1.1000000 1.0000000 F 1 - 1 1.1000000000 1.0000000 +1 0.32369706 1.0000000 TELLURIUM S 5 - 1 6213.2001650 0.17392073280E-03 - 2 920.89640017 0.11933589842E-02 - 3 199.28042708 0.36256556777E-02 - 4 24.774233098 -0.59791033012E-01 - 5 14.838199169 0.95943203263 +1 6213.2001650 0.17392073280E-03 +2 920.89640017 0.11933589842E-02 +3 199.28042708 0.36256556777E-02 +4 24.774233098 -0.59791033012E-01 +5 14.838199169 0.95943203263 S 2 - 1 12.278761954 0.75942429936 - 2 6.3807845532 0.35331689542 +1 12.278761954 0.75942429936 +2 6.3807845532 0.35331689542 S 1 - 1 2.2228405205 1.0000000 +1 2.2228405205 1.0000000 S 1 - 1 1.0776043442 1.0000000 +1 1.0776043442 1.0000000 S 1 - 1 0.28136649025 1.0000000 +1 0.28136649025 1.0000000 S 1 - 1 0.10781573341 1.0000000 +1 0.10781573341 1.0000000 S 1 - 1 0.37606937094E-01 1.0000000 +1 0.37606937094E-01 1.0000000 P 3 - 1 204.29400852 0.40605406751E-03 - 2 18.208759358 0.60255451613E-01 - 3 9.9211024302 -0.27491671277 +1 204.29400852 0.40605406751E-03 +2 18.208759358 0.60255451613E-01 +3 9.9211024302 -0.27491671277 P 3 - 1 3.1441528685 0.43154849974 - 2 1.7220884031 0.55403079110 - 3 0.89098945714 0.24087311227 +1 3.1441528685 0.43154849974 +2 1.7220884031 0.55403079110 +3 0.89098945714 0.24087311227 P 1 - 1 0.39804719568 1.0000000 +1 0.39804719568 1.0000000 P 1 - 1 0.16538785242 1.0000000 +1 0.16538785242 1.0000000 P 1 - 1 0.65082695586E-01 1.0000000 +1 0.65082695586E-01 1.0000000 P 1 - 1 0.20434738696E-01 1.0000000 +1 0.20434738696E-01 1.0000000 D 6 - 1 121.51055249 0.63490629024E-03 - 2 32.968794396 0.61811936324E-02 - 3 19.249862451 -0.88929825218E-02 - 4 4.7198407254 0.20159884764 - 5 2.3428061416 0.42976049013 - 6 1.1135379412 0.38247126751 +1 121.51055249 0.63490629024E-03 +2 32.968794396 0.61811936324E-02 +3 19.249862451 -0.88929825218E-02 +4 4.7198407254 0.20159884764 +5 2.3428061416 0.42976049013 +6 1.1135379412 0.38247126751 D 1 - 1 0.49200061510 1.0000000 +1 0.49200061510 1.0000000 D 1 - 1 0.16000000000 1.0000000 +1 0.16000000000 1.0000000 D 1 - 1 0.55086030619E-01 1.0000000 +1 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0.33095767339 0.44603267053 +1 1.2675288018 -0.17569274035 +2 0.89395340284 0.25139922933 +3 0.33095767339 0.44603267053 D 1 - 1 0.13461377501 1.0000000 +1 0.13461377501 1.0000000 D 1 - 1 0.51441629839E-01 1.0000000 +1 0.51441629839E-01 1.0000000 F 1 - 1 0.25683000000 1.0000000 +1 0.2568300 1.0000000 HAFNIUM S 4 - 1 24.000000000 0.19369448644 - 2 16.000000000 -3.5064630782 - 3 14.400000000 4.3082581000 - 4 10.304504667 -0.91045809742 +1 24.000000000 0.19369448644 +2 16.000000000 -3.5064630782 +3 14.400000000 4.3082581000 +4 10.304504667 -0.91045809742 S 1 - 1 3.8426510824 1.0000000 +1 3.8426510824 1.0000000 S 1 - 1 0.93296029049 1.0000000 +1 0.93296029049 1.0000000 S 1 - 1 0.42615320942 1.0000000 +1 0.42615320942 1.0000000 S 1 - 1 0.93366560195E-01 1.0000000 +1 0.93366560195E-01 1.0000000 S 1 - 1 0.35532895141E-01 1.0000000 +1 0.35532895141E-01 1.0000000 P 4 - 1 17.000000000 -0.30316491880E-01 - 2 11.738072097 0.10139279686 - 3 4.9203967161 -0.28227924657 - 4 1.1251726138 0.52032008501 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-2.8175487609 S 1 - 1 3.8436180089 1.0000000 +1 3.8436180089 1.0000000 S 1 - 1 1.0202266016 1.0000000 +1 1.0202266016 1.0000000 S 1 - 1 0.46774781869 1.0000000 +1 0.46774781869 1.0000000 S 1 - 1 0.10323186670 1.0000000 +1 0.10323186670 1.0000000 S 1 - 1 0.38674461203E-01 1.0000000 +1 0.38674461203E-01 1.0000000 P 4 - 1 17.000000000 -0.32577305616E-01 - 2 12.008186536 0.10336287365 - 3 5.0278760583 -0.28526521696 - 4 1.1937124184 0.51790141155 +1 17.000000000 -0.32577305616E-01 +2 12.008186536 0.10336287365 +3 5.0278760583 -0.28526521696 +4 1.1937124184 0.51790141155 P 1 - 1 0.57889707053 1.0000000 +1 0.57889707053 1.0000000 P 1 - 1 0.27225198801 1.0000000 +1 0.27225198801 1.0000000 P 1 - 1 0.65000000000E-01 1.0000000 +1 0.06500000000 1.0000000 P 1 - 1 0.27701105074E-01 1.0000000 +1 0.27701105074E-01 1.0000000 D 3 - 1 3.9738796278 -0.52799310714E-01 - 2 1.4528884813 0.18558319471 - 3 0.61042908544 0.42959071631 +1 3.9738796278 -0.52799310714E-01 +2 1.4528884813 0.18558319471 +3 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8.3207937611 0.62945798646E-01 - 2 7.4207226520 -0.90271847072E-01 - 3 1.6570410639 0.16812526416 - 4 0.73943569960 0.25045416970 +1 8.3207937611 0.62945798646E-01 +2 7.4207226520 -0.90271847072E-01 +3 1.6570410639 0.16812526416 +4 0.73943569960 0.25045416970 D 1 - 1 0.30510856008 1.0000000 +1 0.30510856008 1.0000000 D 1 - 1 0.11350405268 1.0000000 +1 0.11350405268 1.0000000 F 1 - 1 0.66813000000 1.0000000 +1 0.6681300 1.0000000 GOLD S 3 - 1 30.000000000 0.20749231108 - 2 27.000000000 -0.33267893394 - 3 14.746824331 0.38302817958 +1 30.000000000 0.20749231108 +2 27.000000000 -0.33267893394 +3 14.746824331 0.38302817958 S 1 - 1 5.6017248938 1.0000000 +1 5.6017248938 1.0000000 S 1 - 1 1.3874162443 1.0000000 +1 1.3874162443 1.0000000 S 1 - 1 0.62923031957 1.0000000 +1 0.62923031957 1.0000000 S 1 - 1 0.14027517613 1.0000000 +1 0.14027517613 1.0000000 S 1 - 1 0.49379413761E-01 1.0000000 +1 0.49379413761E-01 1.0000000 P 4 - 1 15.500000000 0.15001711880 - 2 14.000000000 -0.23609813183 - 3 6.4227368205 0.31458896948 - 4 1.6595601681 -0.57279670446 +1 15.500000000 0.15001711880 +2 14.000000000 -0.23609813183 +3 6.4227368205 0.31458896948 +4 1.6595601681 -0.57279670446 P 1 - 1 0.79402913993 1.0000000 +1 0.79402913993 1.0000000 P 1 - 1 0.35125155397 1.0000000 +1 0.35125155397 1.0000000 P 1 - 1 0.45000000000E-01 1.0000000 +1 0.11801737494 1.0000000 P 1 - 1 0.11801737494 1.0000000 +1 0.45000000000E-01 1.0000000 D 4 - 1 9.5524098656 0.40145559502E-01 - 2 7.2698886937 -0.93690906606E-01 - 3 1.7746496789 0.31746282317 - 4 0.79960541055 0.46795192483 +1 9.5524098656 0.40145559502E-01 +2 7.2698886937 -0.93690906606E-01 +3 1.7746496789 0.31746282317 +4 0.79960541055 0.46795192483 D 1 - 1 0.33252279372 1.0000000 +1 0.33252279372 1.0000000 D 1 - 1 0.12445133105 1.0000000 +1 0.12445133105 1.0000000 F 1 - 1 0.72482000000 1.0000000 +1 0.7248200 1.0000000 MERCURY S 3 - 1 48.013786990 0.58008164912E-02 - 2 21.239875095 -0.17328165235 - 3 15.876100879 0.36416685034 +1 48.013786990 0.58008164912E-02 +2 21.239875095 -0.17328165235 +3 15.876100879 0.36416685034 S 1 - 1 5.5180531820 1.0000000 +1 5.5180531820 1.0000000 S 1 - 1 1.5099145479 1.0000000 +1 1.5099145479 1.0000000 S 1 - 1 0.70683482159 1.0000000 +1 0.70683482159 1.0000000 S 1 - 1 0.16266265576 1.0000000 +1 0.16266265576 1.0000000 S 1 - 1 0.56960589112E-01 1.0000000 +1 0.56960589112E-01 1.0000000 P 4 - 1 17.500000000 -0.86457187331E-01 - 2 15.252594855 0.15327318234 - 3 6.4404715169 -0.30274955249 - 4 1.8180159920 0.54361285026 +1 17.500000000 -0.86457187331E-01 +2 15.252594855 0.15327318234 +3 6.4404715169 -0.30274955249 +4 1.8180159920 0.54361285026 P 1 - 1 0.90067981801 1.0000000 +1 0.90067981801 1.0000000 P 1 - 1 0.41304540122 1.0000000 +1 0.41304540122 1.0000000 P 1 - 1 0.11845702655 1.0000000 +1 0.11845702655 1.0000000 P 1 - 1 0.36087619349E-01 1.0000000 +1 0.60299307803E-01 1.0000000 P 1 - 1 0.60299307803E-01 1.0000000 +1 0.36087619349E-01 1.0000000 D 4 - 1 10.028197701 0.39922353165E-01 - 2 7.5920661493 -0.94774230522E-01 - 3 1.9144256118 0.31164157463 - 4 0.88641552102 0.45567078406 +1 10.028197701 0.39922353165E-01 +2 7.5920661493 -0.94774230522E-01 +3 1.9144256118 0.31164157463 +4 0.88641552102 0.45567078406 D 1 - 1 0.38154235320 1.0000000 +1 0.38154235320 1.0000000 D 1 - 1 0.14880740086 1.0000000 +1 0.14880740086 1.0000000 F 1 - 1 0.79569000000 1.0000000 +1 0.7956900 1.0000000 THALLIUM S 4 - 1 729.65038145 0.13672829828E-03 - 2 46.665548707 0.60443439951E-02 - 3 20.970448726 -0.20022066697 - 4 14.149588677 0.40801678488 +1 729.65038145 0.13672829828E-03 +2 46.665548707 0.60443439951E-02 +3 20.970448726 -0.20022066697 +4 14.149588677 0.40801678488 S 2 - 1 20.730134285 -0.71861135918E-01 - 2 6.1527631309 0.98057508445 +1 20.730134285 -0.71861135918E-01 +2 6.1527631309 0.98057508445 S 1 - 1 1.5757324480 1.0000000 +1 1.5757324480 1.0000000 S 1 - 1 0.74980169458 1.0000000 +1 0.74980169458 1.0000000 S 1 - 1 0.19536816194 1.0000000 +1 0.19536816194 1.0000000 S 1 - 1 0.70878767298E-01 1.0000000 +1 0.70878767298E-01 1.0000000 S 1 - 1 0.21250403123E-01 1.0000000 +1 0.21250403123E-01 1.0000000 P 3 - 1 15.383852616 0.61717949180 - 2 14.814929544 -0.72859235151 - 3 6.7261253658 0.40438195364 +1 15.383852616 0.61717949180 +2 14.814929544 -0.72859235151 +3 6.7261253658 0.40438195364 P 3 - 1 1.9626182149 0.43157661160 - 2 1.0331857851 0.39230403853 - 3 0.53837445996 0.14007406820 +1 1.9626182149 0.43157661160 +2 1.0331857851 0.39230403853 +3 0.53837445996 0.14007406820 P 1 - 1 0.24446611676 1.0000000 +1 0.24446611676 1.0000000 P 1 - 1 0.90785377260E-01 1.0000000 +1 0.90785377260E-01 1.0000000 P 1 - 1 0.33401321498E-01 1.0000000 +1 0.33401321498E-01 1.0000000 D 6 - 1 57.606819928 0.16054811114E-03 - 2 9.7368866667 0.24456562496E-01 - 3 6.9256201679 -0.69914775031E-01 - 4 2.1396230731 0.19496269490 - 5 1.0836187110 0.29731629705 - 6 0.52356298209 0.23728708102 +1 57.606819928 0.16054811114E-03 +2 9.7368866667 0.24456562496E-01 +3 6.9256201679 -0.69914775031E-01 +4 2.1396230731 0.19496269490 +5 1.0836187110 0.29731629705 +6 0.52356298209 0.23728708102 D 1 - 1 0.23842309375 1.0000000 +1 0.23842309375 1.0000000 D 1 - 1 0.95000000000E-01 1.0000000 +1 0.95000000000E-01 1.0000000 D 1 - 1 0.30807799761E-01 1.0000000 +1 0.30807799761E-01 1.0000000 F 1 - 1 0.28435000000 1.0000000 +1 0.9500000 1.0000000 F 1 - 1 0.95000000000 1.0000000 +1 0.2843500 1.0000000 LEAD S 4 - 1 591.61124370 0.22126521076E-03 - 2 46.757232559 0.56961959130E-02 - 3 20.746462696 -0.21374063831 - 4 14.610796419 0.40502620616 +1 591.61124370 0.22126521076E-03 +2 46.757232559 0.56961959130E-02 +3 20.746462696 -0.21374063831 +4 14.610796419 0.40502620616 S 2 - 1 20.222637612 -0.83541883299E-01 - 2 6.4767324865 0.97910892388 +1 20.222637612 -0.83541883299E-01 +2 6.4767324865 0.97910892388 S 1 - 1 1.6600600927 1.0000000 +1 1.6600600927 1.0000000 S 1 - 1 0.80431655001 1.0000000 +1 0.80431655001 1.0000000 S 1 - 1 0.22627039020 1.0000000 +1 0.22627039020 1.0000000 S 1 - 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2.3319539939 0.28113784298 +5 1.2108730003 0.44474512269 +6 0.60090478506 0.35326874351 D 1 - 1 0.28135869813 1.0000000 +1 0.28135869813 1.0000000 D 1 - 1 0.11500000000 1.0000000 +1 0.11500000000 1.0000000 D 1 - 1 0.40071342706E-01 1.0000000 +1 0.40071342706E-01 1.0000000 F 1 - 1 0.28962000000 1.0000000 +1 1.0000000 1.0000000 F 1 - 1 1.0000000000 1.0000000 +1 0.2896200 1.0000000 BISMUTH S 4 - 1 716.41435310 0.31254307133E-03 - 2 83.806059047 0.17624768946E-02 - 3 21.116962853 -0.21910983437 - 4 15.491448187 0.40411224931 +1 716.41435310 0.31254307133E-03 +2 83.806059047 0.17624768946E-02 +3 21.116962853 -0.21910983437 +4 15.491448187 0.40411224931 S 2 - 1 23.239855029 -0.68255758685E-01 - 2 6.6474255000 0.97888046471 +1 23.239855029 -0.68255758685E-01 +2 6.6474255000 0.97888046471 S 1 - 1 1.7617744005 1.0000000 +1 1.7617744005 1.0000000 S 1 - 1 0.87252866000 1.0000000 +1 0.87252866000 1.0000000 S 1 - 1 0.25618895997 1.0000000 +1 0.25618895997 1.0000000 S 1 - 1 0.97073913006E-01 1.0000000 +1 0.97073913006E-01 1.0000000 S 1 - 1 0.35808906242E-01 1.0000000 +1 0.35808906242E-01 1.0000000 P 3 - 1 15.249644669 0.74560356000 - 2 14.846176053 -0.85578637338 - 3 7.0636826784 0.40149159592 +1 15.249644669 0.74560356000 +2 14.846176053 -0.85578637338 +3 7.0636826784 0.40149159592 P 3 - 1 2.5881255616 0.35542729633 - 2 1.5020208499 0.63976991890 - 3 0.76732724388 0.32332773839 +1 2.5881255616 0.35542729633 +2 1.5020208499 0.63976991890 +3 0.76732724388 0.32332773839 P 1 - 1 0.32797648982 1.0000000 +1 0.32797648982 1.0000000 P 1 - 1 0.13820335991 1.0000000 +1 0.13820335991 1.0000000 P 1 - 1 0.55137330969E-01 1.0000000 +1 0.55137330969E-01 1.0000000 D 6 - 1 66.404481948 0.38102878348E-03 - 2 13.858426961 0.10746152442E-01 - 3 7.0654519000 -0.71947646845E-01 - 4 2.5252144035 0.26195974989 - 5 1.3419585000 0.42594750000 - 6 0.68340941000 0.33680325627 +1 66.404481948 0.38102878348E-03 +2 13.858426961 0.10746152442E-01 +3 7.0654519000 -0.71947646845E-01 +4 2.5252144035 0.26195974989 +5 1.3419585000 0.42594750000 +6 0.68340941000 0.33680325627 D 1 - 1 0.32934755420 1.0000000 +1 0.32934755420 1.0000000 D 1 - 1 0.14000000000 1.0000000 +1 0.14000000000 1.0000000 D 1 - 1 0.50194378647E-01 1.0000000 +1 0.50194378647E-01 1.0000000 F 1 - 1 0.31271000000 1.0000000 +1 1.0500000 1.0000000 F 1 - 1 1.0500000000 1.0000000 +1 0.3127100 1.0000000 POLONIUM S 5 - 1 6744.8211765 0.76891556363E-04 - 2 744.41892532 0.71284827354E-03 - 3 131.04029309 0.22057583958E-02 - 4 19.662021030 -0.64364713744 - 5 16.623025609 0.91997150546 +1 6744.8211765 0.76891556363E-04 +2 744.41892532 0.71284827354E-03 +3 131.04029309 0.22057583958E-02 +4 19.662021030 -0.64364713744 +5 16.623025609 0.91997150546 S 2 - 1 23.094002965 -0.70404410177E-01 - 2 6.9707398381 0.97886540086 +1 23.094002965 -0.70404410177E-01 +2 6.9707398381 0.97886540086 S 1 - 1 1.8497377593 1.0000000 +1 1.8497377593 1.0000000 S 1 - 1 0.93082999263 1.0000000 +1 0.93082999263 1.0000000 S 1 - 1 0.28673026462 1.0000000 +1 0.28673026462 1.0000000 S 1 - 1 0.10979212169 1.0000000 +1 0.10979212169 1.0000000 S 1 - 1 0.35812540416E-01 1.0000000 -P 3 - 1 253.99024497 0.83876362116E-04 - 2 9.8712718748 0.24572710458 - 3 7.4489893496 -0.44297763661 +1 0.35812540416E-01 1.0000000 P 4 - 1 8.9027395407 -0.13798250445 - 2 5.7414667465 0.26304005326 - 3 1.9896329823 0.66225846161 - 4 0.94703210822 0.39547051892 +1 8.9027395407 -0.13798250445 +2 5.7414667465 0.26304005326 +3 1.9896329823 0.66225846161 +4 0.94703210822 0.39547051892 +P 3 +1 253.99024497 0.83876362116E-04 +2 9.8712718748 0.24572710458 +3 7.4489893496 -0.44297763661 P 1 - 1 0.37071136280 1.0000000 +1 0.37071136280 1.0000000 P 1 - 1 0.15554706086 1.0000000 +1 0.15554706086 1.0000000 P 1 - 1 0.61173720818E-01 1.0000000 +1 0.61173720818E-01 1.0000000 P 1 - 1 0.19437729576E-01 1.0000000 +1 0.19437729576E-01 1.0000000 D 6 - 1 67.943077046 0.48919125336E-03 - 2 14.914219894 0.10157120776E-01 - 3 7.2973948305 -0.69943263066E-01 - 4 2.6826784400 0.26244730680 - 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7.2317852082 0.96473566747 S 1 - 1 1.9496199739 1.0000000 +1 1.9496199739 1.0000000 S 1 - 1 0.99226695236 1.0000000 +1 0.99226695236 1.0000000 S 1 - 1 0.31957178881 1.0000000 +1 0.31957178881 1.0000000 S 1 - 1 0.12342539809 1.0000000 +1 0.12342539809 1.0000000 S 1 - 1 0.40936378211E-01 1.0000000 -P 3 - 1 216.81518928 0.16975297090E-03 - 2 10.592298115 0.22683755793 - 3 7.4596585430 -0.47336848377 +1 0.40936378211E-01 1.0000000 P 4 - 1 8.9484156471 -0.15012953475 - 2 5.9694592464 0.27048141788 - 3 2.1099088209 0.63671217722 - 4 1.0236370373 0.38057472615 +1 8.9484156471 -0.15012953475 +2 5.9694592464 0.27048141788 +3 2.1099088209 0.63671217722 +4 1.0236370373 0.38057472615 +P 3 +1 216.81518928 0.16975297090E-03 +2 10.592298115 0.22683755793 +3 7.4596585430 -0.47336848377 P 1 - 1 0.42186356565 1.0000000 +1 0.42186356565 1.0000000 P 1 - 1 0.17757132268 1.0000000 +1 0.17757132268 1.0000000 P 1 - 1 0.69670886939E-01 1.0000000 +1 0.69670886939E-01 1.0000000 P 1 - 1 0.20397906578E-01 1.0000000 +1 0.20397906578E-01 1.0000000 D 6 - 1 70.619633393 0.59974022914E-03 - 2 16.212096478 0.93445952839E-02 - 3 7.3607401479 -0.70748413897E-01 - 4 2.9309052592 0.24037366077 - 5 1.6085414823 0.41841372624 - 6 0.84194162715 0.32832651044 +1 70.619633393 0.59974022914E-03 +2 16.212096478 0.93445952839E-02 +3 7.3607401479 -0.70748413897E-01 +4 2.9309052592 0.24037366077 +5 1.6085414823 0.41841372624 +6 0.84194162715 0.32832651044 D 1 - 1 0.41335677957 1.0000000 +1 0.41335677957 1.0000000 D 1 - 1 0.17400000000 1.0000000 +1 0.17400000000 1.0000000 D 1 - 1 0.59789898654E-01 1.0000000 +1 0.59789898654E-01 1.0000000 F 1 - 1 0.37408000000 1.0000000 +1 1.8000000 1.0000000 F 1 - 1 1.8000000000 1.0000000 +1 0.3740800 1.0000000 RADON S 5 - 1 5187.7442468 0.16097034848E-03 - 2 768.14491207 0.10508214789E-02 - 3 159.35182065 0.27375438093E-02 - 4 21.863432724 -0.55045904905 - 5 18.388689978 0.78321373922 +1 5187.7442468 0.16097034848E-03 +2 768.14491207 0.10508214789E-02 +3 159.35182065 0.27375438093E-02 +4 21.863432724 -0.55045904905 +5 18.388689978 0.78321373922 S 2 - 1 24.816226448 -0.82636797204E-01 - 2 7.2923301677 1.0926256000 +1 24.816226448 -0.82636797204E-01 +2 7.2923301677 1.0926256000 S 1 - 1 2.0850437166 1.0000000 +1 2.0850437166 1.0000000 S 1 - 1 1.0915245945 1.0000000 +1 1.0915245945 1.0000000 S 1 - 1 0.34915708428 1.0000000 +1 0.34915708428 1.0000000 S 1 - 1 0.13648422952 1.0000000 +1 0.13648422952 1.0000000 S 1 - 1 0.46837581728E-01 1.0000000 -P 3 - 1 194.68918723 0.26265814046E-03 - 2 11.210013525 0.19952302621 - 3 7.5298316489 -0.45994479561 +1 0.46837581728E-01 1.0000000 P 4 - 1 9.0845000304 -0.23093917426 - 2 6.2631489717 0.39747614192 - 3 2.2545193734 0.83026693838 - 4 1.1180666918 0.51467013112 +1 9.0845000304 -0.23093917426 +2 6.2631489717 0.39747614192 +3 2.2545193734 0.83026693838 +4 1.1180666918 0.51467013112 +P 3 +1 194.68918723 0.26265814046E-03 +2 11.210013525 0.19952302621 +3 7.5298316489 -0.45994479561 P 1 - 1 0.47444492594 1.0000000 +1 0.47444492594 1.0000000 P 1 - 1 0.20172354616 1.0000000 +1 0.20172354616 1.0000000 P 1 - 1 0.79503144392E-01 1.0000000 +1 0.79503144392E-01 1.0000000 P 1 - 1 0.22264519316E-01 1.0000000 +1 0.22264519316E-01 1.0000000 D 6 - 1 75.302723665 0.73590238429E-03 - 2 17.965913830 0.89490827389E-02 - 3 7.3741298033 -0.76641663693E-01 - 4 3.2296258578 0.22975404602 - 5 1.7937840508 0.43991495311 - 6 0.94633319732 0.35259395198 +1 75.302723665 0.73590238429E-03 +2 17.965913830 0.89490827389E-02 +3 7.3741298033 -0.76641663693E-01 +4 3.2296258578 0.22975404602 +5 1.7937840508 0.43991495311 +6 0.94633319732 0.35259395198 D 1 - 1 0.46860482223 1.0000000 +1 0.46860482223 1.0000000 D 1 - 1 0.20000000000 1.0000000 +1 0.20000000000 1.0000000 D 1 - 1 0.68815941916E-01 1.0000000 +1 0.68815941916E-01 1.0000000 F 1 - 1 0.41806000000 1.0000000 +1 2.1000000 1.0000000 F 1 - 1 2.1000000000 1.0000000 - +1 0.4180600 1.0000000 +$END +$ECP +RB-ECP GEN 28 3 +1 ----- f-ul potential ----- + -12.3169000 2 3.8431140 +3 ----- s-f potential ----- + 89.5001980 2 5.0365510 + 0.4937610 2 1.9708490 + 12.3169000 2 3.8431140 +3 ----- p-f potential ----- + 58.5689740 2 4.2583410 + 0.4317910 2 1.4707090 + 12.3169000 2 3.8431140 +3 ----- d-f potential ----- + 26.2248980 2 3.0231270 + 0.9628390 2 0.6503830 + 12.3169000 2 3.8431140 +SR-ECP GEN 28 3 +1 ----- f-ul potential ----- + -15.8059920 2 4.6339750 +3 ----- s-f potential ----- + 135.4794300 2 7.4000740 + 17.5344630 2 3.6063790 + 15.8059920 2 4.6339750 +3 ----- p-f potential ----- + 88.3597090 2 6.4848680 + 15.3943720 2 3.2880530 + 15.8059920 2 4.6339750 +3 ----- d-f potential ----- + 29.8889870 2 4.6228410 + 6.6594140 2 2.2469040 + 15.8059920 2 4.6339750 +Y-ECP GEN 28 3 +2 ----- f-ul potential ----- + -19.12219811 2 6.5842120 + -2.43637543 2 3.2921060 +4 ----- s-f potential ----- + 135.15384412 2 7.4880494 + 15.55244130 2 3.7440247 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- p-f potential ----- + 87.78499167 2 6.4453772 + 11.56406599 2 3.2226886 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- d-f potential ----- + 29.70100072 2 4.6584472 + 5.53996847 2 2.3292236 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +ZR-ECP GEN 28 3 +2 ----- f-ul potential ----- + -21.09377605 2 7.5400000 + -3.08069427 2 3.7700000 +4 ----- s-f potential ----- + 150.26759106 2 8.2000000 + 18.97621650 2 4.0897278 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- p-f potential ----- + 99.62212372 2 7.1100000 + 14.16873329 2 3.5967980 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- d-f potential ----- + 35.04512355 2 5.3500000 + 6.11125948 2 2.4918215 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +NB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -22.92954996 2 8.4900000 + -3.66630986 2 4.2500000 +4 ----- s-f potential ----- + 165.17914349 2 8.9000000 + 21.99297437 2 4.4300000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- p-f potential ----- + 111.79441445 2 7.7700000 + 16.63348326 2 3.9600000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- d-f potential ----- + 38.11224880 2 6.0500000 + 8.03916727 2 2.8400000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +MO-ECP GEN 28 3 +2 ----- f-ul potential ----- + -24.80517707 2 9.4500000 + -4.15378155 2 4.7200000 +4 ----- s-f potential ----- + 180.10310850 2 9.7145938 + 24.99722791 2 4.6805004 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- p-f potential ----- + 123.77275231 2 8.1421366 + 19.53022800 2 4.6259863 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- d-f potential ----- + 48.37502229 2 6.6184148 + 8.89205274 2 3.2487516 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +TC-ECP GEN 28 3 +2 ----- f-ul potential ----- + -26.56244747 2 10.4000000 + -4.58568054 2 5.2000000 +4 ----- s-f potential ----- + 195.15916591 2 10.4223462 + 28.09260333 2 5.0365160 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- p-f potential ----- + 135.28456622 2 8.9504494 + 21.80650430 2 4.8544394 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- d-f potential ----- + 54.32972942 2 6.9456968 + 11.15506795 2 3.9705849 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +RU-ECP GEN 28 3 +2 ----- f-ul potential ----- + -28.34061627 2 11.3600000 + -4.94462923 2 5.6800000 +4 ----- s-f potential ----- + 209.82297122 2 11.1052693 + 30.65472642 2 5.4147454 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- p-f potential ----- + 146.33618228 2 9.7712707 + 24.12787723 2 5.0739908 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- d-f potential ----- + 67.51589667 2 7.6714231 + 9.87010415 2 4.1365647 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +RH-ECP GEN 28 3 +2 ----- f-ul potential ----- + -30.09345572 2 12.3100000 + -5.21848192 2 6.1600000 +4 ----- s-f potential ----- + 225.34775353 2 11.7200000 + 32.82318898 2 5.8200000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- p-f potential ----- + 158.70941159 2 10.4200000 + 26.44410049 2 5.4500000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- d-f potential ----- + 62.75862572 2 8.8200000 + 10.97871947 2 3.8700000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +PD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -31.92955431 2 13.2700000 + -5.39821694 2 6.6300000 +4 ----- s-f potential ----- + 240.22904033 2 12.4300000 + 35.17194347 2 6.1707594 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- p-f potential ----- + 170.41727605 2 11.0800000 + 28.47213287 2 5.8295541 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- d-f potential ----- + 69.01384488 2 9.5100000 + 11.75086158 2 4.1397811 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +AG-ECP GEN 28 3 +2 ----- f-ul potential ----- + -33.68992012 2 14.2200000 + -5.53112021 2 7.1100000 +4 ----- s-f potential ----- + 255.13936452 2 13.1300000 + 36.86612154 2 6.5100000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- p-f potential ----- + 182.18186871 2 11.7400000 + 30.35775148 2 6.2000000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- d-f potential ----- + 73.71926087 2 10.2100000 + 12.50211712 2 4.3800000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +CD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -35.47662555 2 15.1847957 + -5.61767685 2 7.5923978 +4 ----- s-f potential ----- + 270.00948324 2 13.8358689 + 38.76730798 2 6.8572704 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- p-f potential ----- + 193.82962939 2 12.4049710 + 31.89652523 2 6.5677995 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- d-f potential ----- + 79.19364700 2 10.8969253 + 13.23082674 2 4.6411649 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +IN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -13.72807800 2 12.53905600 + -18.20686600 2 12.55256100 +4 ----- s-f potential ----- + 281.12235000 2 15.39282200 + 61.90147000 2 8.05586400 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- p-f potential ----- + 67.46215400 2 13.92867200 + 134.94925000 2 13.34723400 + 14.74614000 2 7.61413200 + 29.63926200 2 7.31836500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- d-f potential ----- + 35.49325400 2 14.03471500 + 53.17877300 2 14.51161600 + 9.17728100 2 5.55055000 + 12.39241000 2 5.05941500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +SN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -12.57633300 2 12.28234800 + -16.59594400 2 12.27215000 +4 ----- s-f potential ----- + 279.98868200 2 17.42041400 + 62.37781000 2 7.63115500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- p-f potential ----- + 66.16252300 2 16.13102400 + 132.17439600 2 15.62807700 + 16.33941700 2 7.32560800 + 32.48895900 2 6.94251900 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- d-f potential ----- + 36.38744100 2 15.51497600 + 54.50784100 2 15.18816000 + 8.69682300 2 5.45602400 + 12.84020800 2 5.36310500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +SB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.36680100 2 14.44497800 + -20.29613800 2 14.44929500 +4 ----- s-f potential ----- + 281.07158100 2 16.33086500 + 61.71660400 2 8.55654200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- p-f potential ----- + 67.45738000 2 14.47033700 + 134.93350300 2 13.81619400 + 14.71634400 2 8.42492400 + 29.51851200 2 8.09272800 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- d-f potential ----- + 35.44781500 2 14.88633100 + 53.14346600 2 15.14631900 + 9.17922300 2 5.90826700 + 13.24025300 2 5.59432200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +TE-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.74545000 2 15.20616800 + -20.74244800 2 15.20170200 +4 ----- s-f potential ----- + 281.04584300 2 16.81447300 + 61.62065600 2 8.79352600 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- p-f potential ----- + 67.44946400 2 14.87780100 + 134.90430400 2 14.26973100 + 14.68954700 2 8.72443500 + 29.41506300 2 8.29151500 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- d-f potential ----- + 35.43205700 2 15.20500800 + 53.13568700 2 15.22584800 + 9.06980200 2 6.07176900 + 13.12230400 2 5.80476000 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +I-ECP GEN 28 3 +4 ----- f-ul potential ----- + -21.84204000 2 19.45860900 + -28.46819100 2 19.34926000 + -0.24371300 2 4.82376700 + -0.32080400 2 4.88431500 +7 ----- s-f potential ----- + 49.99429300 2 40.01583500 + 281.02531700 2 17.42974700 + 61.57332600 2 9.00548400 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +8 ----- p-f potential ----- + 67.44284100 2 15.35546600 + 134.88113700 2 14.97183300 + 14.67505100 2 8.96016400 + 29.37566600 2 8.25909600 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +10 ----- d-f potential ----- + 35.43952900 2 15.06890800 + 53.17605700 2 14.55532200 + 9.06719500 2 6.71864700 + 13.20693700 2 6.45639300 + 0.08933500 2 1.19177900 + 0.05238000 2 1.29115700 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +XE-ECP GEN 28 3 +4 ----- f-ul potential ----- + -23.08929500 2 20.88155700 + -30.07447500 2 20.78344300 + -0.28822700 2 5.25338900 + -0.38692400 2 5.36118800 +7 ----- s-f potential ----- + 49.99796200 2 40.00518400 + 281.01330300 2 17.81221400 + 61.53825500 2 9.30415000 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +8 ----- p-f potential ----- + 67.43914200 2 15.70177200 + 134.87471100 2 15.25860800 + 14.66330000 2 9.29218400 + 29.35473000 2 8.55900300 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +10 ----- d-f potential ----- + 35.43690800 2 15.18560000 + 53.19577200 2 14.28450000 + 9.04623200 2 7.12188900 + 13.22368100 2 6.99196300 + 0.08485300 2 0.62394600 + 0.04415500 2 0.64728400 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +CS-ECP GEN 46 3 +1 ----- f-ul potential ----- + -28.8843090 2 3.1232690 +3 ----- s-f potential ----- + 84.5477300 2 4.0797500 + 16.6541730 2 2.4174060 + 28.8843090 2 3.1232690 +3 ----- p-f potential ----- + 157.0490590 2 5.5140800 + 26.4233070 2 2.1603160 + 28.8843090 2 3.1232690 +3 ----- d-f potential ----- + 13.1727530 2 1.8074100 + 3.3428330 2 0.8581820 + 28.8843090 2 3.1232690 +BA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -33.4731740 2 3.5894650 +3 ----- s-f potential ----- + 427.8458160 2 9.5269860 + 204.4175300 2 4.4875100 + 33.4731740 2 3.5894650 +3 ----- p-f potential ----- + 293.6058640 2 8.3159300 + 294.1933160 2 4.2922170 + 33.4731740 2 3.5894650 +3 ----- d-f potential ----- + 112.5504020 2 5.9161080 + 181.7826210 2 2.8748420 + 33.4731740 2 3.5894650 +LA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -36.0100160 2 4.0286000 +3 ----- s-f potential ----- + 91.9321770 2 3.3099000 + -3.7887640 2 1.6550000 + 36.0100160 2 4.0286000 +3 ----- p-f potential ----- + 63.7594860 2 2.8368000 + -0.6479580 2 1.4184000 + 36.0100160 2 4.0286000 +3 ----- d-f potential ----- + 36.1161730 2 2.0213000 + 0.2191140 2 1.0107000 + 36.0100160 2 4.0286000 +HF-ECP GEN 60 3 +1 ----- f-ul potential ----- + 10.04672251 2 1.78576984 +3 ----- s-f potential ----- + 1499.28471073 2 14.76995900 + 40.28210136 2 7.38497940 + -10.04672251 2 1.78576984 +3 ----- p-f potential ----- + 397.73300533 2 9.84948950 + 19.31640586 2 4.92474450 + -10.04672251 2 1.78576984 +3 ----- d-f potential ----- + 101.32980526 2 6.09675640 + 5.87343821 2 3.04837820 + -10.04672251 2 1.78576984 +TA-ECP GEN 60 3 +1 ----- f-ul potential ----- + 12.01796094 2 2.01788111 +3 ----- s-f potential ----- + 1345.88064703 2 14.54640770 + 36.76680620 2 7.27320380 + -12.01796094 2 2.01788111 +3 ----- p-f potential ----- + 378.42530145 2 9.93556529 + 22.29309086 2 4.96778243 + -12.01796094 2 2.01788111 +3 ----- d-f potential ----- + 104.88395571 2 6.34737691 + 8.75584805 2 3.17368846 + -12.01796094 2 2.01788111 +W-ECP GEN 60 3 +1 ----- f-ul potential ----- + 14.15257947 2 2.25888846 +3 ----- s-f potential ----- + 1192.39588226 2 14.32285640 + 32.52293315 2 7.16142810 + -14.15257947 2 2.25888846 +3 ----- p-f potential ----- + 359.03196711 2 10.02164110 + 24.03038019 2 5.01082040 + -14.15257947 2 2.25888846 +3 ----- d-f potential ----- + 108.30134897 2 6.59799743 + 10.98252827 2 3.29899871 + -14.15257947 2 2.25888846 +RE-ECP GEN 60 3 +1 ----- f-ul potential ----- + 16.44985227 2 2.50865059 +3 ----- s-f potential ----- + 1038.95157226 2 14.09930510 + 29.56173830 2 7.04965250 + -16.44985227 2 2.50865059 +3 ----- p-f potential ----- + 339.54350965 2 10.10771690 + 24.91369646 2 5.05385830 + -16.44985227 2 2.50865059 +3 ----- d-f potential ----- + 111.69965275 2 6.84861794 + 12.62432927 2 3.42430897 + -16.44985227 2 2.50865059 +OS-ECP GEN 60 3 +1 ----- f-ul potential ----- + 18.90945701 2 2.76707510 +3 ----- s-f potential ----- + 885.40571914 2 13.87575390 + 25.96704014 2 6.93787690 + -18.90945701 2 2.76707510 +3 ----- p-f potential ----- + 320.08390185 2 10.19379260 + 26.14876493 2 5.09689620 + -18.90945701 2 2.76707510 +3 ----- d-f potential ----- + 115.04484313 2 7.09923846 + 13.62257457 2 3.54961923 + -18.90945701 2 2.76707510 +IR-ECP GEN 60 3 +1 ----- f-ul potential ----- + 21.53103107 2 3.03407192 +3 ----- s-f potential ----- + 732.26919978 2 13.65220260 + 26.48472087 2 6.82610130 + -21.53103107 2 3.03407192 +3 ----- p-f potential ----- + 299.48947357 2 10.27986840 + 26.46623354 2 5.13993410 + -21.53103107 2 3.03407192 +3 ----- d-f potential ----- + 124.45759451 2 7.34985897 + 14.03599518 2 3.67492949 + -21.53103107 2 3.03407192 +PT-ECP GEN 60 3 +1 ----- f-ul potential ----- + 24.31437573 2 3.30956857 +3 ----- s-f potential ----- + 579.22386092 2 13.42865130 + 29.66949062 2 6.71432560 + -24.31437573 2 3.30956857 +3 ----- p-f potential ----- + 280.86077422 2 10.36594420 + 26.74538204 2 5.18297210 + -24.31437573 2 3.30956857 +3 ----- d-f potential ----- + 120.39644429 2 7.60047949 + 15.81092058 2 3.80023974 + -24.31437573 2 3.30956857 +AU-ECP GEN 60 3 +2 ----- f-ul potential ----- + 30.49008890 2 4.78982000 + 5.17107381 2 2.39491000 +4 ----- s-f potential ----- + 426.84667920 2 13.20510000 + 37.00708285 2 6.60255000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- p-f potential ----- + 261.19958038 2 10.45202000 + 26.96249604 2 5.22601000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- d-f potential ----- + 124.79066561 2 7.85110000 + 16.30072573 2 3.92555000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +HG-ECP GEN 60 3 +1 ----- f-ul potential ----- + 30.36499643 2 3.88579112 +3 ----- s-f potential ----- + 275.73721174 2 12.98154870 + 49.08921249 2 6.49077440 + -30.36499643 2 3.88579112 +3 ----- p-f potential ----- + 241.54007398 2 10.53809580 + 27.39659081 2 5.26904790 + -30.36499643 2 3.88579112 +3 ----- d-f potential ----- + 127.86700761 2 8.10172051 + 16.60831151 2 4.05086026 + -30.36499643 2 3.88579112 +TL-ECP GEN 60 3 +4 ----- f-ul potential ----- + 15.82548800 2 5.62639900 + 21.10402100 2 5.54895200 + 2.91512700 2 2.87494600 + 3.89690300 2 2.82145100 +6 ----- s-f potential ----- + 281.28466300 2 12.16780500 + 62.43425100 2 8.29490900 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- p-f potential ----- + 4.63340800 2 7.15149200 + 9.34175600 2 5.17286500 + 72.29925300 2 9.89107200 + 144.55803700 2 9.00339100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- d-f potential ----- + 35.94303900 2 7.13021800 + 53.90959300 2 6.92690600 + 10.38193900 2 5.41757000 + 15.58382200 2 5.13868100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +PB-ECP GEN 60 3 +2 ----- f-ul potential ----- + 12.20989200 2 3.88751200 + 16.19029100 2 3.81196300 +4 ----- s-f potential ----- + 281.28549900 2 12.29630300 + 62.52021700 2 8.63263400 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- p-f potential ----- + 72.27689700 2 10.24179000 + 144.59108300 2 8.92417600 + 4.75869300 2 6.58134200 + 9.94062100 2 6.25540300 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- d-f potential ----- + 35.84850700 2 7.75433600 + 53.72434200 2 7.72028100 + 10.11525600 2 4.97026400 + 14.83373100 2 4.56378900 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +BI-ECP GEN 60 3 +2 ----- f-ul potential ----- + 13.71338300 2 4.21454600 + 18.19430800 2 4.13340000 +4 ----- s-f potential ----- + 283.26422700 2 13.04309000 + 62.47195900 2 8.22168200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- p-f potential ----- + 72.00149900 2 10.46777700 + 144.00227700 2 9.11890100 + 5.00794500 2 6.75479100 + 9.99155000 2 6.25259200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- d-f potential ----- + 36.39625900 2 8.08147400 + 54.59766400 2 7.89059500 + 9.98429400 2 4.95555600 + 14.98148500 2 4.70455900 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +PO-ECP GEN 60 3 +4 ----- f-ul potential ----- + 17.42829500 2 5.01327000 + 23.38035300 2 4.98464000 + 0.16339200 2 1.32676000 + 0.32456600 2 1.52875800 +6 ----- s-f potential ----- + 283.24470600 2 13.27722700 + 62.39646100 2 8.39951800 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- p-f potential ----- + 71.99171600 2 10.66568200 + 143.97187100 2 9.28375300 + 4.94961500 2 6.87274900 + 9.74049900 2 6.32615000 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- d-f potential ----- + 36.37838300 2 8.21486600 + 54.56271500 2 8.00869600 + 9.88949900 2 5.05522700 + 14.69387700 2 4.78255300 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +AT-ECP GEN 60 3 +4 ----- f-ul potential ----- + 19.87019800 2 5.81216300 + 26.41645200 2 5.75371500 + 0.99497000 2 2.51347200 + 1.49070100 2 2.53626100 +7 ----- s-f potential ----- + 49.95715800 2 30.20083200 + 283.21037100 2 13.61230600 + 62.28105200 2 8.52934000 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- p-f potential ----- + 71.98237100 2 10.85406500 + 143.90353200 2 9.46822900 + 4.87175900 2 7.03111400 + 8.98305900 2 6.14385800 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- d-f potential ----- + 36.36323700 2 8.31351500 + 54.54897000 2 7.99896500 + 9.77628500 2 5.17996600 + 14.26475500 2 4.94222600 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +RN-ECP GEN 60 3 +4 ----- f-ul potential ----- + 21.79729000 2 6.34857100 + 28.94680500 2 6.29594900 + 1.44736500 2 2.88211800 + 2.17796400 2 2.90804800 +7 ----- s-f potential ----- + 49.96555100 2 30.15124200 + 283.07000000 2 14.52124100 + 62.00287000 2 8.05203800 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- p-f potential ----- + 71.96911900 2 11.00994200 + 143.86055900 2 9.61762500 + 4.71476100 2 7.33600800 + 9.01306500 2 6.40625300 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- d-f potential ----- + 36.36836500 2 8.36922000 + 54.55176100 2 8.11697500 + 9.63448700 2 5.35365600 + 14.38790200 2 5.09721200 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +$END diff --git a/data/basis/def2-tzvpp b/data/basis/def2-tzvpp index 55799d17..253c5467 100644 --- a/data/basis/def2-tzvpp +++ b/data/basis/def2-tzvpp @@ -1,3181 +1,5232 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: def2-TZVPP +! Description: def2-TZVPP +! Role: orbital +! Version: 1 (Data from Turbomole 7.3) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN S 3 - 1 34.0613410 0.60251978E-02 - 2 5.1235746 0.45021094E-01 - 3 1.1646626 0.20189726 +1 34.0613410 0.60251978E-02 +2 5.1235746 0.45021094E-01 +3 1.1646626 0.20189726 S 1 - 1 0.32723041 1.0000000 +1 0.32723041 1.0000000 S 1 - 1 0.10307241 1.0000000 +1 0.10307241 1.0000000 P 1 - 1 1.40700000 1.0000000 +1 1.40700000 1.0000000 P 1 - 1 0.38800000 1.0000000 +1 0.38800000 1.0000000 D 1 - 1 1.05700000 1.0000000 +1 1.05700000 1.0000000 HELIUM S 3 - 1 98.078321616 0.75803064967E-02 - 2 14.764404247 0.54848620937E-01 - 3 3.3185831473 0.22074382186 +1 98.078321616 0.75803064967E-02 +2 14.764404247 0.54848620937E-01 +3 3.3185831473 0.22074382186 S 1 - 1 0.87413869551 1.0000000 +1 0.87413869551 1.0000000 S 1 - 1 0.24459897208 1.0000000 +1 0.24459897208 1.0000000 P 1 - 1 3.04400000 1.0000000 +1 3.04400000 1.0000000 P 1 - 1 0.75800000 1.0000000 +1 0.75800000 1.0000000 D 1 - 1 1.96500000 1.0000000 +1 1.96500000 1.0000000 LITHIUM S 6 - 1 6269.2628010 0.20540968826E-03 - 2 940.31612431 0.15916554089E-02 - 3 214.22107528 0.82869829707E-02 - 4 60.759840184 0.33856374249E-01 - 5 19.915152032 0.11103225876 - 6 7.3171509797 0.27449383329 +1 6269.2628010 0.20540968826E-03 +2 940.31612431 0.15916554089E-02 +3 214.22107528 0.82869829707E-02 +4 60.759840184 0.33856374249E-01 +5 19.915152032 0.11103225876 +6 7.3171509797 0.27449383329 S 2 - 1 2.9724674216 0.23792456411 - 2 1.2639852314 0.30765411924 +1 2.9724674216 0.23792456411 +2 1.2639852314 0.30765411924 S 1 - 1 0.51427489953 1.0000000 +1 0.51427489953 1.0000000 S 1 - 1 0.77030885901E-01 1.0000000 +1 0.77030885901E-01 1.0000000 S 1 - 1 0.28938896433E-01 1.0000000 +1 0.28938896433E-01 1.0000000 P 1 - 1 0.4000000 1.0000000 +1 3.3270000 1.0000000 P 1 - 1 0.0600000 1.0000000 +1 0.4000000 1.0000000 P 1 - 1 3.3270000 1.0000000 +1 0.0600000 1.0000000 D 1 - 1 0.1319000 1.0000000 +1 0.1319000 1.0000000 BERYLLIUM S 6 - 1 4700.2365626 0.23584389316E-03 - 2 704.82845622 0.18243791019E-02 - 3 160.43110478 0.93966148224E-02 - 4 45.425347336 0.36908924159E-01 - 5 14.798334125 0.10897561281 - 6 5.3512452537 0.21694284551 +1 4700.2365626 0.23584389316E-03 +2 704.82845622 0.18243791019E-02 +3 160.43110478 0.93966148224E-02 +4 45.425347336 0.36908924159E-01 +5 14.798334125 0.10897561281 +6 5.3512452537 0.21694284551 S 2 - 1 2.1542044819 0.44695408857 - 2 0.93363744400 0.20866985771 +1 2.1542044819 0.44695408857 +2 0.93363744400 0.20866985771 S 1 - 1 0.18791432989 1.0000000 +1 0.18791432989 1.0000000 S 1 - 1 0.74648267947E-01 1.0000000 +1 0.74648267947E-01 1.0000000 S 1 - 1 0.32650484598E-01 1.0000000 +1 0.32650484598E-01 1.0000000 P 2 - 1 0.71695694366 -0.16877854032 - 2 0.19541932860 -0.51403419628 +1 0.71695694366 -0.16877854032 +2 0.19541932860 -0.51403419628 P 1 - 1 3.6316917145 1.0000000 +1 3.6316917145 -.29033998305E-01 P 1 - 1 0.60515465890E-01 1.0000000 +1 0.60515465890E-01 1.0000000 D 1 - 1 0.1800000 1.0000000 +1 0.1800000 1.0000000 BORON S 6 - 1 8564.8660687 0.22837198155E-03 - 2 1284.1516263 0.17682576447E-02 - 3 292.27871604 0.91407080516E-02 - 4 82.775469176 0.36342638989E-01 - 5 27.017939269 0.11063458441 - 6 9.8149619660 0.23367344321 +1 8564.8660687 0.22837198155E-03 +2 1284.1516263 0.17682576447E-02 +3 292.27871604 0.91407080516E-02 +4 82.775469176 0.36342638989E-01 +5 27.017939269 0.11063458441 +6 9.8149619660 0.23367344321 S 2 - 1 3.9318559059 0.41818777978 - 2 1.6595599712 0.22325473798 +1 3.9318559059 0.41818777978 +2 1.6595599712 0.22325473798 S 1 - 1 0.35762965239 1.0000000 +1 0.35762965239 1.0000000 S 1 - 1 0.14246277496 1.0000000 +1 0.14246277496 1.0000000 S 1 - 1 0.60560594768E-01 1.0000000 +1 0.60560594768E-01 1.0000000 P 4 - 1 22.453875803 0.50265575179E-02 - 2 5.1045058330 0.32801738965E-01 - 3 1.4986081344 0.13151230768 - 4 0.50927831315 0.33197167769 +1 22.453875803 0.50265575179E-02 +2 5.1045058330 0.32801738965E-01 +3 1.4986081344 0.13151230768 +4 0.50927831315 0.33197167769 P 1 - 1 0.18147077798 1.0000000 +1 0.18147077798 .47314319570 P 1 - 1 0.64621893904E-01 1.0000000 +1 0.64621893904E-01 .25802783943 D 1 - 1 0.66100000 1.0000000 +1 0.66100000 1.0000000 D 1 - 1 0.19900000 1.0000000 +1 0.19900000 1.0000000 F 1 - 1 0.49000000 1.0000000 +1 0.49000000 1.0000000 CARBON S 6 - 1 13575.3496820 0.22245814352E-03 - 2 2035.2333680 0.17232738252E-02 - 3 463.22562359 0.89255715314E-02 - 4 131.20019598 0.35727984502E-01 - 5 42.853015891 0.11076259931 - 6 15.584185766 0.24295627626 +1 13575.3496820 0.22245814352E-03 +2 2035.2333680 0.17232738252E-02 +3 463.22562359 0.89255715314E-02 +4 131.20019598 0.35727984502E-01 +5 42.853015891 0.11076259931 +6 15.584185766 0.24295627626 S 2 - 1 6.2067138508 0.41440263448 - 2 2.5764896527 0.23744968655 +1 6.2067138508 0.41440263448 +2 2.5764896527 0.23744968655 S 1 - 1 0.57696339419 1.0000000 +1 0.57696339419 1.0000000 S 1 - 1 0.22972831358 1.0000000 +1 0.22972831358 1.0000000 S 1 - 1 0.95164440028E-01 1.0000000 +1 0.95164440028E-01 1.0000000 P 4 - 1 34.697232244 0.53333657805E-02 - 2 7.9582622826 0.35864109092E-01 - 3 2.3780826883 0.14215873329 - 4 0.81433208183 0.34270471845 +1 34.697232244 0.53333657805E-02 +2 7.9582622826 0.35864109092E-01 +3 2.3780826883 0.14215873329 +4 0.81433208183 0.34270471845 P 1 - 1 0.28887547253 1.0000000 +1 0.28887547253 .46445822433 P 1 - 1 0.10056823671 1.0000000 +1 0.10056823671 .24955789874 D 1 - 1 1.09700000 1.0000000 +1 1.09700000 1.0000000 D 1 - 1 0.31800000 1.0000000 +1 0.31800000 1.0000000 F 1 - 1 0.76100000 1.0000000 +1 0.76100000 1.0000000 NITROGEN S 6 - 1 19730.8006470 0.21887984991E-03 - 2 2957.8958745 0.16960708803E-02 - 3 673.22133595 0.87954603538E-02 - 4 190.68249494 0.35359382605E-01 - 5 62.295441898 0.11095789217 - 6 22.654161182 0.24982972552 +1 19730.8006470 0.21887984991E-03 +2 2957.8958745 0.16960708803E-02 +3 673.22133595 0.87954603538E-02 +4 190.68249494 0.35359382605E-01 +5 62.295441898 0.11095789217 +6 22.654161182 0.24982972552 S 2 - 1 8.9791477428 0.40623896148 - 2 3.6863002370 0.24338217176 +1 8.9791477428 0.40623896148 +2 3.6863002370 0.24338217176 S 1 - 1 0.84660076805 1.0000000 +1 0.84660076805 1.0000000 S 1 - 1 0.33647133771 1.0000000 +1 0.33647133771 1.0000000 S 1 - 1 0.13647653675 1.0000000 +1 0.13647653675 1.0000000 P 4 - 1 49.200380510 0.55552416751E-02 - 2 11.346790537 0.38052379723E-01 - 3 3.4273972411 0.14953671029 - 4 1.1785525134 0.34949305230 +1 49.200380510 0.55552416751E-02 +2 11.346790537 0.38052379723E-01 +3 3.4273972411 0.14953671029 +4 1.1785525134 0.34949305230 P 1 - 1 0.41642204972 1.0000000 +1 0.41642204972 .45843153697 P 1 - 1 0.14260826011 1.0000000 +1 0.14260826011 .24428771672 D 1 - 1 1.65400000 1.0000000 +1 1.65400000 1.0000000 D 1 - 1 0.46900000 1.0000000 +1 0.46900000 1.0000000 F 1 - 1 1.09300000 1.0000000 +1 1.09300000 1.0000000 OXYGEN S 6 - 1 27032.3826310 0.21726302465E-03 - 2 4052.3871392 0.16838662199E-02 - 3 922.32722710 0.87395616265E-02 - 4 261.24070989 0.35239968808E-01 - 5 85.354641351 0.11153519115 - 6 31.035035245 0.25588953961 +1 27032.3826310 0.21726302465E-03 +2 4052.3871392 0.16838662199E-02 +3 922.32722710 0.87395616265E-02 +4 261.24070989 0.35239968808E-01 +5 85.354641351 0.11153519115 +6 31.035035245 0.25588953961 S 2 - 1 12.260860728 0.39768730901 - 2 4.9987076005 0.24627849430 +1 12.260860728 0.39768730901 +2 4.9987076005 0.24627849430 S 1 - 1 1.1703108158 1.0000000 +1 1.1703108158 1.0000000 S 1 - 1 0.46474740994 1.0000000 +1 0.46474740994 1.0000000 S 1 - 1 0.18504536357 1.0000000 +1 0.18504536357 1.0000000 P 4 - 1 63.274954801 0.60685103418E-02 - 2 14.627049379 0.41912575824E-01 - 3 4.4501223456 0.16153841088 - 4 1.5275799647 0.35706951311 +1 63.274954801 0.60685103418E-02 +2 14.627049379 0.41912575824E-01 +3 4.4501223456 0.16153841088 +4 1.5275799647 0.35706951311 P 1 - 1 0.52935117943 1.0000000 +1 0.52935117943 .44794207502 P 1 - 1 0.17478421270 1.0000000 +1 0.17478421270 .24446069663 D 1 - 1 2.31400000 1.0000000 +1 2.31400000 1.0000000 D 1 - 1 0.64500000 1.0000000 +1 0.64500000 1.0000000 F 1 - 1 1.42800000 1.0000000 +1 1.42800000 1.0000000 FLUORINE S 6 - 1 35479.1004410 0.21545014888E-03 - 2 5318.4728983 0.16700686527E-02 - 3 1210.4810975 0.86733211476E-02 - 4 342.85518140 0.35049933175E-01 - 5 112.01943181 0.11165320133 - 6 40.714740248 0.25988506647 +1 35479.1004410 0.21545014888E-03 +2 5318.4728983 0.16700686527E-02 +3 1210.4810975 0.86733211476E-02 +4 342.85518140 0.35049933175E-01 +5 112.01943181 0.11165320133 +6 40.714740248 0.25988506647 S 2 - 1 16.039678111 0.39422966880 - 2 6.5038186740 0.24998238551 +1 16.039678111 0.39422966880 +2 6.5038186740 0.24998238551 S 1 - 1 1.5440477509 1.0000000 +1 1.5440477509 1.0000000 S 1 - 1 0.61223452862 1.0000000 +1 0.61223452862 1.0000000 S 1 - 1 0.24027979698 1.0000000 +1 0.24027979698 1.0000000 P 4 - 1 80.233900483 0.63685999134E-02 - 2 18.594010743 0.44303143530E-01 - 3 5.6867902653 0.16867248708 - 4 1.9511006294 0.36166346255 +1 80.233900483 0.63685999134E-02 +2 18.594010743 0.44303143530E-01 +3 5.6867902653 0.16867248708 +4 1.9511006294 0.36166346255 P 1 - 1 0.66970211298 1.0000000 +1 0.66970211298 .44202901491 P 1 - 1 0.21651300410 1.0000000 +1 0.21651300410 .24319875730 D 1 - 1 3.10700000 1.0000000 +1 3.10700000 1.0000000 D 1 - 1 0.85500000 1.0000000 +1 0.85500000 1.0000000 F 1 - 1 1.91700000 1.0000000 +1 1.91700000 1.0000000 NEON S 6 - 1 45069.4640220 0.21687155182E-03 - 2 6755.9768656 0.16812736757E-02 - 3 1537.6502864 0.87356062782E-02 - 4 435.51697667 0.35361266922E-01 - 5 142.28655638 0.11321521454 - 6 51.692153804 0.26654653104 +1 45069.4640220 0.21687155182E-03 +2 6755.9768656 0.16812736757E-02 +3 1537.6502864 0.87356062782E-02 +4 435.51697667 0.35361266922E-01 +5 142.28655638 0.11321521454 +6 51.692153804 0.26654653104 S 2 - 1 20.315870490 0.39631959951 - 2 8.2021942646 0.25582811251 +1 20.315870490 0.39631959951 +2 8.2021942646 0.25582811251 S 1 - 1 1.9681276278 1.0000000 +1 1.9681276278 1.0000000 S 1 - 1 0.77904756001 1.0000000 +1 0.77904756001 1.0000000 S 1 - 1 0.30229502043 1.0000000 +1 0.30229502043 1.0000000 P 4 - 1 99.782996032 0.65569234163E-02 - 2 23.176124101 0.45888009138E-01 - 3 7.1163945872 0.17331287812 - 4 2.4418711435 0.36475267512 +1 99.782996032 0.65569234163E-02 +2 23.176124101 0.45888009138E-01 +3 7.1163945872 0.17331287812 +4 2.4418711435 0.36475267512 P 1 - 1 0.83389605766 1.0000000 +1 0.83389605766 .43831075171 P 1 - 1 0.26607311301 1.0000000 +1 0.26607311301 .24160029835 D 1 - 1 4.01400000 1.0000000 +1 4.01400000 1.0000000 D 1 - 1 1.09600000 1.0000000 +1 1.09600000 1.0000000 F 1 - 1 2.54400000 1.0000000 +1 2.54400000 1.0000000 SODIUM S 7 - 1 26041.1099270 0.61806342811E-03 - 2 3906.1268548 0.47748604414E-02 - 3 888.97454993 0.24471684829E-01 - 4 251.45497961 0.94755394977E-01 - 5 81.650143512 0.26867496920 - 6 28.904158401 0.47925475440 - 7 10.625782932 0.33248591469 +1 26041.1099270 0.61806342811E-03 +2 3906.1268548 0.47748604414E-02 +3 888.97454993 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1.1960454710 1.6827603373 +2 0.54329451156 0.52141091954 S 1 - 1 0.10099104092 1.0000000 +1 0.10099104092 1.0000000 S 1 - 1 0.36865728085E-01 1.0000000 +1 0.36865728085E-01 1.0000000 P 5 - 1 179.87189612 0.53799549018E-02 - 2 42.120069376 0.39318014098E-01 - 3 13.120503032 0.15740129476 - 4 4.6257503609 0.35919094128 - 5 1.6695211016 0.45533379310 +1 179.87189612 0.53799549018E-02 +2 42.120069376 0.39318014098E-01 +3 13.120503032 0.15740129476 +4 4.6257503609 0.35919094128 +5 1.6695211016 0.45533379310 P 1 - 1 0.58551012105 1.0000000 +1 0.58551012105 .21986432910 P 1 - 1 0.18914796195 1.0000000 +1 0.18914796195 1.0000000 P 1 - 1 0.53768755187E-01 1.0000000 +1 0.53768755187E-01 1.0000000 D 1 - 1 3.4440000 1.0000000 +1 3.4440000 1.0000000 D 1 - 1 0.2900000 1.0000000 +1 0.2900000 1.0000000 D 1 - 1 0.0700000 1.0000000 +1 0.0700000 1.0000000 ALUMINUM S 7 - 1 37792.5507720 0.57047888709E-03 - 2 5668.0682165 0.44093016538E-02 - 3 1289.8582841 0.22630967411E-01 - 4 364.86596028 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0.24939889716 +6 49.857636724 0.46017197366 +7 18.434974885 0.34250236575 S 3 - 1 86.533886111 0.21300063007E-01 - 2 26.624606846 0.94676139318E-01 - 3 4.4953057159 -0.32616264859 +1 86.533886111 0.21300063007E-01 +2 26.624606846 0.94676139318E-01 +3 4.4953057159 -0.32616264859 S 2 - 1 2.1035045710 1.3980803850 - 2 1.0106094922 0.63865786699 +1 2.1035045710 1.3980803850 +2 1.0106094922 0.63865786699 S 1 - 1 0.23701751489 1.0000000 +1 0.23701751489 1.0000000 S 1 - 1 0.85703405362E-01 1.0000000 +1 0.85703405362E-01 1.0000000 P 5 - 1 394.47503628 0.26285693959E-02 - 2 93.137683104 0.20556257749E-01 - 3 29.519608742 0.92070262801E-01 - 4 10.781663791 0.25565889739 - 5 4.1626574778 0.42111707185 +1 394.47503628 0.26285693959E-02 +2 93.137683104 0.20556257749E-01 +3 29.519608742 0.92070262801E-01 +4 10.781663791 0.25565889739 +5 4.1626574778 0.42111707185 P 1 - 1 1.6247972989 1.0000000 +1 1.6247972989 .34401746318 P 1 - 1 0.54306660493 1.0000000 +1 0.54306660493 1.0000000 P 1 - 1 0.20582073956 1.0000000 +1 0.20582073956 1.0000000 P 1 - 1 0.70053487306E-01 1.0000000 +1 0.70053487306E-01 1.0000000 D 1 - 1 2.30300000 1.0000000 +1 2.30300000 1.0000000 D 1 - 1 0.476000000 1.0000000 +1 0.476000000 1.0000000 D 1 - 1 0.160000000 1.0000000 +1 0.160000000 1.0000000 F 1 - 1 0.336000000 1.0000000 +1 0.336000000 1.0000000 PHOSPHORUS S 7 - 1 52426.9992330 0.55207164100E-03 - 2 7863.2660552 0.42678595308E-02 - 3 1789.5227333 0.21931529186E-01 - 4 506.27300165 0.85667168373E-01 - 5 164.60698546 0.24840686605 - 6 58.391918722 0.46336753971 - 7 21.643663201 0.35350558156 +1 52426.9992330 0.55207164100E-03 +2 7863.2660552 0.42678595308E-02 +3 1789.5227333 0.21931529186E-01 +4 506.27300165 0.85667168373E-01 +5 164.60698546 0.24840686605 +6 58.391918722 0.46336753971 +7 21.643663201 0.35350558156 S 3 - 1 99.013837620 0.21895679958E-01 - 2 30.550439817 0.95650470295E-01 - 3 5.4537087661 -0.29454270186 +1 99.013837620 0.21895679958E-01 +2 30.550439817 0.95650470295E-01 +3 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7.2940532777 0.43507154820 P 1 - 1 2.9433248995 1.0000000 +1 2.9433248995 .35026513165 P 1 - 1 1.0404970818 1.0000000 +1 1.0404970818 1.0000000 P 1 - 1 0.38456415080 1.0000000 +1 0.38456415080 1.0000000 P 1 - 1 0.13069642732 1.0000000 +1 0.13069642732 1.0000000 D 1 - 1 4.61000000 1.0000000 +1 4.61000000 1.0000000 D 1 - 1 1.01100000 1.0000000 +1 1.01100000 1.0000000 D 1 - 1 0.339000000 1.0000000 +1 0.339000000 1.0000000 F 1 - 1 0.706000000 1.0000000 +1 0.706000000 1.0000000 ARGON S 7 - 1 79111.4229980 0.51029325002E-03 - 2 11864.7460090 0.39463036981E-02 - 3 2700.1642973 0.20307073910E-01 - 4 763.95943485 0.79691825214E-01 - 5 248.45150561 0.23420623836 - 6 88.283581000 0.44833849481 - 7 32.948607069 0.36408167400 +1 79111.4229980 0.51029325002E-03 +2 11864.7460090 0.39463036981E-02 +3 2700.1642973 0.20307073910E-01 +4 763.95943485 0.79691825214E-01 +5 248.45150561 0.23420623836 +6 88.283581000 0.44833849481 +7 32.948607069 0.36408167400 S 3 - 1 142.55358000 0.26387407001E-01 - 2 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5.55100000 1.0000000 D 1 - 1 1.23500000 1.0000000 +1 1.23500000 1.0000000 D 1 - 1 0.412000000 1.0000000 +1 0.412000000 1.0000000 F 1 - 1 0.890000000 1.0000000 +1 0.890000000 1.0000000 POTASSIUM S 8 - 1 153976.1832500 0.23662636107E-03 - 2 23082.4976720 0.18342929137E-02 - 3 5253.2344745 0.95310527769E-02 - 4 1486.9550133 0.38638406980E-01 - 5 484.06333726 0.12480768502 - 6 173.56653980 0.29278861009 - 7 67.116381464 0.40633425860 - 8 26.339502054 0.20077215860 +1 153976.1832500 0.23662636107E-03 +2 23082.4976720 0.18342929137E-02 +3 5253.2344745 0.95310527769E-02 +4 1486.9550133 0.38638406980E-01 +5 484.06333726 0.12480768502 +6 173.56653980 0.29278861009 +7 67.116381464 0.40633425860 +8 26.339502054 0.20077215860 S 4 - 1 172.87693567 -0.24200960936E-01 - 2 53.058649063 -0.11553095040 - 3 7.9212753964 0.57455545175 - 4 3.2108880472 0.57023185107 +1 172.87693567 -0.24200960936E-01 +2 53.058649063 -0.11553095040 +3 7.9212753964 0.57455545175 +4 3.2108880472 0.57023185107 S 2 - 1 4.5662070895 -0.22615763466 - 2 0.70209907282 0.75528392045 +1 4.5662070895 -0.22615763466 +2 0.70209907282 0.75528392045 S 1 - 1 0.28258942635 1.0000000 +1 0.28258942635 1.0000000 S 1 - 1 0.35805824617E-01 1.0000000 +1 0.35805824617E-01 1.0000000 S 1 - 1 0.15819213245E-01 1.0000000 +1 0.15819213245E-01 1.0000000 P 6 - 1 728.18449873 0.26150689792E-02 - 2 172.13265061 0.20673630835E-01 - 3 54.829847075 0.93205603870E-01 - 4 20.166266494 0.25436518210 - 5 7.8610728806 0.39131132810 - 6 3.1105213132 0.22481345943 +1 728.18449873 0.26150689792E-02 +2 172.13265061 0.20673630835E-01 +3 54.829847075 0.93205603870E-01 +4 20.166266494 0.25436518210 +5 7.8610728806 0.39131132810 +6 3.1105213132 0.22481345943 P 3 - 1 11.757337492 -0.25777289217E-01 - 2 1.5139617411 0.57359428604 - 3 0.58328591795 1.0798320002 +1 11.757337492 -0.25777289217E-01 +2 1.5139617411 0.57359428604 +3 0.58328591795 1.0798320002 P 1 - 1 0.21570478076 1.0000000 +1 0.21570478076 1.0000000 P 1 - 1 0.0417370 1.0000000 +1 0.0417370 1.0000000 D 1 - 1 0.9300000 1.0000000 +1 0.9300000 1.0000000 D 1 - 1 0.1800000 1.0000000 +1 0.1800000 1.0000000 D 1 - 1 0.0540000 1.0000000 +1 0.0540000 1.0000000 CALCIUM S 8 - 1 172517.3268500 0.23317502546E-03 - 2 25861.5192750 0.18076521980E-02 - 3 5885.6618668 0.93943844255E-02 - 4 1665.9730031 0.38108409009E-01 - 5 542.36718148 0.12331203853 - 6 194.57803492 0.29004470954 - 7 75.303597636 0.40587151157 - 8 29.574062589 0.20398410743 +1 172517.3268500 0.23317502546E-03 +2 25861.5192750 0.18076521980E-02 +3 5885.6618668 0.93943844255E-02 +4 1665.9730031 0.38108409009E-01 +5 542.36718148 0.12331203853 +6 194.57803492 0.29004470954 +7 75.303597636 0.40587151157 +8 29.574062589 0.20398410743 S 4 - 1 191.20074660 -0.24419759759E-01 - 2 58.840299883 -0.11547027448 - 3 8.9642540845 0.56356636717 - 4 3.6856960541 0.56709682704 +1 191.20074660 -0.24419759759E-01 +2 58.840299883 -0.11547027448 +3 8.9642540845 0.56356636717 +4 3.6856960541 0.56709682704 S 2 - 1 5.2464289726 -0.22825334325 - 2 0.84862621528 0.72625219172 +1 5.2464289726 -0.22825334325 +2 0.84862621528 0.72625219172 S 1 - 1 0.36743300538 1.0000000 +1 0.36743300538 1.0000000 S 1 - 1 0.66821582613E-01 1.0000000 +1 0.66821582613E-01 1.0000000 S 1 - 1 0.26759730445E-01 1.0000000 +1 0.26759730445E-01 1.0000000 P 6 - 1 836.97262058 0.25258346092E-02 - 2 197.93040142 0.20076506686E-01 - 3 63.135558054 0.91302987366E-01 - 4 23.282687170 0.25247029915 - 5 9.1176444932 0.39426326344 - 6 3.6336120139 0.23011559492 +1 836.97262058 0.25258346092E-02 +2 197.93040142 0.20076506686E-01 +3 63.135558054 0.91302987366E-01 +4 23.282687170 0.25247029915 +5 9.1176444932 0.39426326344 +6 3.6336120139 0.23011559492 P 3 - 1 13.494163120 -0.26495021951E-01 - 2 1.8139259790 0.55088108210 - 3 0.71981826006 1.0280616620 +1 13.494163120 -0.26495021951E-01 +2 1.8139259790 0.55088108210 +3 0.71981826006 1.0280616620 P 1 - 1 0.27629576992 1.0000000 +1 0.27629576992 1.0000000 P 1 - 1 0.0749790 1.0000000 +1 0.0749790 1.0000000 P 1 - 1 0.0269270 1.0000000 +1 0.0269270 1.0000000 D 2 - 1 5.4979093879 0.73770011433E-01 - 2 1.3177128032 0.26052853169 +1 5.4979093879 0.73770011433E-01 +2 1.3177128032 0.26052853169 D 1 - 1 0.32188682649 1.0000000 +1 0.32188682649 0.45233836380 D 1 - 1 0.70528614919E-01 1.0000000 +1 0.70528614919E-01 1.0000000 SCANDIUM S 8 - 1 191612.9187400 0.23076475942E-03 - 2 28723.8503630 0.17890329946E-02 - 3 6537.0116490 0.92990401140E-02 - 4 1850.3097171 0.37739438011E-01 - 5 602.38855156 0.12227148359 - 6 216.17324766 0.28814821470 - 7 83.712517880 0.40517543099 - 8 32.908707189 0.20566019623 +1 191612.9187400 0.23076475942E-03 +2 28723.8503630 0.17890329946E-02 +3 6537.0116490 0.92990401140E-02 +4 1850.3097171 0.37739438011E-01 +5 602.38855156 0.12227148359 +6 216.17324766 0.28814821470 +7 83.712517880 0.40517543099 +8 32.908707189 0.20566019623 S 4 - 1 211.34393234 -0.24527991462E-01 - 2 65.128920139 -0.11570158142 - 3 10.034311535 0.55995283317 - 4 4.1596884597 0.56087765073 +1 211.34393234 -0.24527991462E-01 +2 65.128920139 -0.11570158142 +3 10.034311535 0.55995283317 +4 4.1596884597 0.56087765073 S 2 - 1 6.0009041613 -0.22840494325 - 2 0.98255784150 0.71948970378 +1 6.0009041613 -0.22840494325 +2 0.98255784150 0.71948970378 S 1 - 1 0.42483192773 1.0000000 +1 0.42483192773 1.0000000 S 1 - 1 0.77185462096E-01 1.0000000 +1 0.77185462096E-01 1.0000000 S 1 - 1 0.30147219702E-01 1.0000000 +1 0.30147219702E-01 1.0000000 P 6 - 1 947.34122823 0.24737208744E-02 - 2 224.09699732 0.19742967060E-01 - 3 71.560334882 0.90357147549E-01 - 4 26.444824490 0.25201602503 - 5 10.393798285 0.39675535929 - 6 4.1606304559 0.23208624517 +1 947.34122823 0.24737208744E-02 +2 224.09699732 0.19742967060E-01 +3 71.560334882 0.90357147549E-01 +4 26.444824490 0.25201602503 +5 10.393798285 0.39675535929 +6 4.1606304559 0.23208624517 P 3 - 1 15.565737135 -0.27129423974E-01 - 2 2.1121544865 0.55109256629 - 3 0.84184709021 1.0090635806 +1 15.565737135 -0.27129423974E-01 +2 2.1121544865 0.55109256629 +3 0.84184709021 1.0090635806 P 1 - 1 0.32297542652 1.0000000 +1 0.32297542652 1.0000000 P 1 - 1 0.1239000 1.0000000 +1 0.1239000 1.0000000 P 1 - 1 0.0475300 1.0000000 +1 0.0475300 1.0000000 D 4 - 1 30.989390993 0.11902837431E-01 - 2 8.6905465069 0.67655856850E-01 - 3 2.9520256337 0.21332539722 - 4 1.0761910745 0.38391075578 +1 30.989390993 0.11902837431E-01 +2 8.6905465069 0.67655856850E-01 +3 2.9520256337 0.21332539722 +4 1.0761910745 0.38391075578 D 1 - 1 0.38338915095 1.0000000 +1 0.38338915095 .43354716259 D 1 - 1 0.12534686113 1.0000000 +1 0.12534686113 .24509263822 D 1 - 1 0.0410000 1.0000000 +1 0.0410000 1.0000000 F 1 - 1 0.4420000 1.0000000 +1 0.4420000 1.0000000 F 1 - 1 0.1100000 1.0000000 +1 0.1100000 1.0000000 G 1 - 1 0.2470000 1.0000000 +1 0.2470000 1.0000000 TITANIUM S 8 - 1 211575.6902500 0.23318151011E-03 - 2 31714.9450580 0.18079690851E-02 - 3 7217.5476543 0.93984311352E-02 - 4 2042.9394247 0.38156853618E-01 - 5 665.12896208 0.12374757197 - 6 238.74942264 0.29208551143 - 7 92.508691001 0.41226800855 - 8 36.403919209 0.21090534061 +1 211575.6902500 0.23318151011E-03 +2 31714.9450580 0.18079690851E-02 +3 7217.5476543 0.93984311352E-02 +4 2042.9394247 0.38156853618E-01 +5 665.12896208 0.12374757197 +6 238.74942264 0.29208551143 +7 92.508691001 0.41226800855 +8 36.403919209 0.21090534061 S 4 - 1 232.72624607 -0.24920140738E-01 - 2 71.791209711 -0.11746490087 - 3 11.158534615 0.56503342318 - 4 4.6548135416 0.56211101812 +1 232.72624607 -0.24920140738E-01 +2 71.791209711 -0.11746490087 +3 11.158534615 0.56503342318 +4 4.6548135416 0.56211101812 S 2 - 1 6.8034629174 -0.23011425503 - 2 1.1201076403 0.72103186735 +1 6.8034629174 -0.23011425503 +2 1.1201076403 0.72103186735 S 1 - 1 0.48080118839 1.0000000 +1 0.48080118839 1.0000000 S 1 - 1 0.85157274977E-01 1.0000000 +1 0.85157274977E-01 1.0000000 S 1 - 1 0.32657477046E-01 1.0000000 +1 0.32657477046E-01 1.0000000 P 6 - 1 1063.1474732 0.24690839320E-02 - 2 251.56507061 0.19773345523E-01 - 3 80.408554854 0.90987976672E-01 - 4 29.768193269 0.25559900413 - 5 11.736830556 0.40489386764 - 6 4.7142375230 0.23693402558 +1 1063.1474732 0.24690839320E-02 +2 251.56507061 0.19773345523E-01 +3 80.408554854 0.90987976672E-01 +4 29.768193269 0.25559900413 +5 11.736830556 0.40489386764 +6 4.7142375230 0.23693402558 P 3 - 1 17.796803704 -0.27878639615E-01 - 2 2.4272698680 0.55672914668 - 3 0.96823445537 1.0055447350 +1 17.796803704 -0.27878639615E-01 +2 2.4272698680 0.55672914668 +3 0.96823445537 1.0055447350 P 1 - 1 0.37056694165 1.0000000 +1 0.37056694165 1.0000000 P 1 - 1 0.1418000 1.0000000 +1 0.1418000 1.0000000 P 1 - 1 0.0542700 1.0000000 +1 0.0542700 1.0000000 D 4 - 1 37.713384723 0.11513835092E-01 - 2 10.692931184 0.67246343996E-01 - 3 3.6728446990 0.21484207775 - 4 1.3588590303 0.38890892779 +1 37.713384723 0.11513835092E-01 +2 10.692931184 0.67246343996E-01 +3 3.6728446990 0.21484207775 +4 1.3588590303 0.38890892779 D 1 - 1 0.49213295253 1.0000000 +1 0.49213295253 .43040835243 D 1 - 1 0.16330520653 1.0000000 +1 0.16330520653 .23253305465 D 1 - 1 0.0540000 1.0000000 +1 0.0540000 1.0000000 F 1 - 1 0.2539000 1.0000000 +1 1.0750000 1.0000000 F 1 - 1 1.0750000 1.0000000 +1 0.2539000 1.0000000 G 1 - 1 0.6340000 1.0000000 +1 0.6340000 1.0000000 VANADIUM S 8 - 1 232340.6505800 0.23072410092E-03 - 2 34828.8411700 0.17888178962E-02 - 3 7926.5448691 0.92992490131E-02 - 4 2243.7733046 0.37761463347E-01 - 5 730.59322944 0.12255909662 - 6 262.32219631 0.28963508811 - 7 101.70403805 0.41004702955 - 8 40.064784617 0.21113610858 +1 232340.6505800 0.23072410092E-03 +2 34828.8411700 0.17888178962E-02 +3 7926.5448691 0.92992490131E-02 +4 2243.7733046 0.37761463347E-01 +5 730.59322944 0.12255909662 +6 262.32219631 0.28963508811 +7 101.70403805 0.41004702955 +8 40.064784617 0.21113610858 S 4 - 1 255.24014968 -0.24458116338E-01 - 2 78.804646961 -0.11527205366 - 3 12.340598946 0.55174749453 - 4 5.1742019219 0.54504528489 +1 255.24014968 -0.24458116338E-01 +2 78.804646961 -0.11527205366 +3 12.340598946 0.55174749453 +4 5.1742019219 0.54504528489 S 2 - 1 7.6513894469 -0.22967638286 - 2 1.2639759898 0.71683769077 +1 7.6513894469 -0.22967638286 +2 1.2639759898 0.71683769077 S 1 - 1 0.53861761721 1.0000000 +1 0.53861761721 1.0000000 S 1 - 1 0.92719296124E-01 1.0000000 +1 0.92719296124E-01 1.0000000 S 1 - 1 0.34998055176E-01 1.0000000 +1 0.34998055176E-01 1.0000000 P 6 - 1 1184.2369151 0.24449826729E-02 - 2 280.23075192 0.19643454466E-01 - 3 89.643627137 0.90796949190E-01 - 4 33.242411253 0.25650768222 - 5 13.144514452 0.40815393750 - 6 5.2948534140 0.23860378268 +1 1184.2369151 0.24449826729E-02 +2 280.23075192 0.19643454466E-01 +3 89.643627137 0.90796949190E-01 +4 33.242411253 0.25650768222 +5 13.144514452 0.40815393750 +6 5.2948534140 0.23860378268 P 3 - 1 20.175586851 -0.28241489023E-01 - 2 2.7605865197 0.55574635619 - 3 1.1008900902 0.99319919270 +1 20.175586851 -0.28241489023E-01 +2 2.7605865197 0.55574635619 +3 1.1008900902 0.99319919270 P 1 - 1 0.42013310739 1.0000000 +1 0.42013310739 1.0000000 P 1 - 1 0.1603000 1.0000000 +1 0.1603000 1.0000000 P 1 - 1 0.0611900 1.0000000 +1 0.0611900 1.0000000 D 4 - 1 43.861134864 0.11487174238E-01 - 2 12.516021891 0.68247153977E-01 - 3 4.3313854957 0.21837784195 - 4 1.6138855773 0.39245212296 +1 43.861134864 0.11487174238E-01 +2 12.516021891 0.68247153977E-01 +3 4.3313854957 0.21837784195 +4 1.6138855773 0.39245212296 D 1 - 1 0.58749573961 1.0000000 +1 0.58749573961 .42634466786 D 1 - 1 0.19515723011 1.0000000 +1 0.19515723011 .22646562601 D 1 - 1 0.0650000 1.0000000 +1 0.0650000 1.0000000 F 1 - 1 1.7080000 1.0000000 +1 1.7080000 1.0000000 F 1 - 1 0.3980000 1.0000000 +1 0.3980000 1.0000000 G 1 - 1 1.0090000 1.0000000 +1 1.0090000 1.0000000 CHROMIUM S 8 - 1 254477.8070400 0.23386945693E-03 - 2 38131.7970540 0.18142601800E-02 - 3 8675.2930607 0.94363925721E-02 - 4 2455.0099848 0.38343639367E-01 - 5 799.16217787 0.12459194837 - 6 286.90021489 0.29489696029 - 7 111.25413232 0.41846149607 - 8 43.864152636 0.21633763420 +1 254477.8070400 0.23386945693E-03 +2 38131.7970540 0.18142601800E-02 +3 8675.2930607 0.94363925721E-02 +4 2455.0099848 0.38343639367E-01 +5 799.16217787 0.12459194837 +6 286.90021489 0.29489696029 +7 111.25413232 0.41846149607 +8 43.864152636 0.21633763420 S 4 - 1 279.32669173 -0.23450908111E-01 - 2 86.274732376 -0.11080370027 - 3 13.555756113 0.53028965842 - 4 5.6978112751 0.51603516947 +1 279.32669173 -0.23450908111E-01 +2 86.274732376 -0.11080370027 +3 13.555756113 0.53028965842 +4 5.6978112751 0.51603516947 S 2 - 1 8.5636582615 -0.38109545675 - 2 1.3988296768 1.1991591436 +1 8.5636582615 -0.38109545675 +2 1.3988296768 1.1991591436 S 1 - 1 0.57288171116 1.0000000 +1 0.57288171116 1.0000000 S 1 - 1 0.90096171317E-01 1.0000000 +1 0.90096171317E-01 1.0000000 S 1 - 1 0.34125885135E-01 1.0000000 +1 0.34125885135E-01 1.0000000 P 6 - 1 1306.4398864 0.24277326185E-02 - 2 309.25311441 0.19544041017E-01 - 3 98.996273963 0.90651794553E-01 - 4 36.756916451 0.25699279154 - 5 14.566657077 0.40935504891 - 6 5.8739937432 0.23729388849 +1 1306.4398864 0.24277326185E-02 +2 309.25311441 0.19544041017E-01 +3 98.996273963 0.90651794553E-01 +4 36.756916451 0.25699279154 +5 14.566657077 0.40935504891 +6 5.8739937432 0.23729388849 P 3 - 1 22.890999695 -0.28166026613E-01 - 2 3.0855001822 0.56034120148 - 3 1.2132329118 0.98119019650 +1 22.890999695 -0.28166026613E-01 +2 3.0855001822 0.56034120148 +3 1.2132329118 0.98119019650 P 1 - 1 0.44931680699 1.0000000 +1 0.44931680699 1.0000000 P 1 - 1 0.1664000 1.0000000 +1 0.1664000 1.0000000 P 1 - 1 0.0616300 1.0000000 +1 0.0616300 1.0000000 D 4 - 1 43.720074476 0.13622964026E-01 - 2 12.391242652 0.78935180133E-01 - 3 4.2639442006 0.23833840000 - 4 1.5525221790 0.39526851122 +1 43.720074476 0.13622964026E-01 +2 12.391242652 0.78935180133E-01 +3 4.2639442006 0.23833840000 +4 1.5525221790 0.39526851122 D 1 - 1 0.53761929485 1.0000000 +1 0.53761929485 .41061717056 D 1 - 1 0.16493173074 1.0000000 +1 0.16493173074 .24440410795 D 1 - 1 0.0510000 1.0000000 +1 0.0510000 1.0000000 F 1 - 1 2.3410000 1.0000000 +1 2.3410000 1.0000000 F 1 - 1 0.5420000 1.0000000 +1 0.5420000 1.0000000 G 1 - 1 1.3820000 1.0000000 +1 1.3820000 1.0000000 MANGANESE S 8 - 1 277185.0015300 0.22838385133E-03 - 2 41550.7698900 0.17707650375E-02 - 3 9455.9700152 0.92077209994E-02 - 4 2676.5206482 0.37415971825E-01 - 5 871.46687530 0.12164861426 - 6 312.98306420 0.28824392499 - 7 121.44454051 0.41041600847 - 8 47.922598829 0.21372375145 +1 277185.0015300 0.22838385133E-03 +2 41550.7698900 0.17707650375E-02 +3 9455.9700152 0.92077209994E-02 +4 2676.5206482 0.37415971825E-01 +5 871.46687530 0.12164861426 +6 312.98306420 0.28824392499 +7 121.44454051 0.41041600847 +8 47.922598829 0.21372375145 S 4 - 1 303.66723163 -0.24589926140E-01 - 2 93.881403187 -0.11602608038 - 3 14.879421214 0.55112059677 - 4 6.2865200745 0.53707560756 +1 303.66723163 -0.24589926140E-01 +2 93.881403187 -0.11602608038 +3 14.879421214 0.55112059677 +4 6.2865200745 0.53707560756 S 2 - 1 9.4858591337 -0.22889262695 - 2 1.5698706158 0.71196169587 +1 9.4858591337 -0.22889262695 +2 1.5698706158 0.71196169587 S 1 - 1 0.65903213608 1.0000000 +1 0.65903213608 1.0000000 S 1 - 1 0.10686292371 1.0000000 +1 0.10686292371 1.0000000 S 1 - 1 0.39267435433E-01 1.0000000 +1 0.39267435433E-01 1.0000000 P 6 - 1 1444.7978182 0.23994136455E-02 - 2 342.06551197 0.19369286864E-01 - 3 109.58400891 0.90236108988E-01 - 4 40.747988173 0.25745467851 - 5 16.188626566 0.41272351958 - 6 6.5484505964 0.24087700007 +1 1444.7978182 0.23994136455E-02 +2 342.06551197 0.19369286864E-01 +3 109.58400891 0.90236108988E-01 +4 40.747988173 0.25745467851 +5 16.188626566 0.41272351958 +6 6.5484505964 0.24087700007 P 3 - 1 25.357086437 -0.28707174058E-01 - 2 3.4830168782 0.55208100712 - 3 1.3858800906 0.97226901379 +1 25.357086437 -0.28707174058E-01 +2 3.4830168782 0.55208100712 +3 1.3858800906 0.97226901379 P 1 - 1 0.52555094893 1.0000000 +1 0.52555094893 1.0000000 P 1 - 1 0.1993000 1.0000000 +1 0.1993000 1.0000000 P 1 - 1 0.0755700 1.0000000 +1 0.0755700 1.0000000 D 4 - 1 56.563189119 0.11543245294532E-01 - 2 16.278734711 0.70299845987196E-01 - 3 5.6964273914 0.22450770821295 - 4 2.1411147942 0.39703065434226 +1 56.563189119 0.11543245294532E-01 +2 16.278734711 0.70299845987196E-01 +3 5.6964273914 0.22450770821295 +4 2.1411147942 0.39703065434226 D 1 - 1 0.78291801938 1.0000000 +1 0.78291801938 .41941039165375 D 1 - 1 0.25952311214 1.0000000 +1 0.25952311214 .21887261672743 D 1 - 1 0.0860000 1.0000000 +1 0.0860000 1.0000000 F 1 - 1 2.9750000 1.0000000 +1 2.9750000 1.0000000 F 1 - 1 0.7200000 1.0000000 +1 0.7200000 1.0000000 G 1 - 1 1.7550000 1.0000000 +1 1.7550000 1.0000000 IRON S 8 - 1 300784.8463700 0.22806273096E-03 - 2 45088.9705570 0.17681788761E-02 - 3 10262.5163170 0.91927083490E-02 - 4 2905.2897293 0.37355495807E-01 - 5 946.11487137 0.12151108426 - 6 339.87832894 0.28818881468 - 7 131.94425588 0.41126612677 - 8 52.111494077 0.21518583573 +1 300784.8463700 0.22806273096E-03 +2 45088.9705570 0.17681788761E-02 +3 10262.5163170 0.91927083490E-02 +4 2905.2897293 0.37355495807E-01 +5 946.11487137 0.12151108426 +6 339.87832894 0.28818881468 +7 131.94425588 0.41126612677 +8 52.111494077 0.21518583573 S 4 - 1 329.48839267 -0.24745216477E-01 - 2 101.92332739 -0.11683089050 - 3 16.240462745 0.55293621136 - 4 6.8840675801 0.53601640182 +1 329.48839267 -0.24745216477E-01 +2 101.92332739 -0.11683089050 +3 16.240462745 0.55293621136 +4 6.8840675801 0.53601640182 S 2 - 1 10.470693782 -0.22912708577 - 2 1.7360039648 0.71159319984 +1 10.470693782 -0.22912708577 +2 1.7360039648 0.71159319984 S 1 - 1 0.72577288979 1.0000000 +1 0.72577288979 1.0000000 S 1 - 1 0.11595528203 1.0000000 +1 0.11595528203 1.0000000 S 1 - 1 0.41968227746E-01 1.0000000 +1 0.41968227746E-01 1.0000000 P 6 - 1 1585.3959970 0.23793960179E-02 - 2 375.38006499 0.19253154755E-01 - 3 120.31816501 0.90021836536E-01 - 4 44.788749031 0.25798172356 - 5 17.829278584 0.41492649744 - 6 7.2247153786 0.24207474784 +1 1585.3959970 0.23793960179E-02 +2 375.38006499 0.19253154755E-01 +3 120.31816501 0.90021836536E-01 +4 44.788749031 0.25798172356 +5 17.829278584 0.41492649744 +6 7.2247153786 0.24207474784 P 3 - 1 28.143219756 -0.29041755152E-01 - 2 3.8743241412 0.55312260343 - 3 1.5410752281 0.96771136842 +1 28.143219756 -0.29041755152E-01 +2 3.8743241412 0.55312260343 +3 1.5410752281 0.96771136842 P 1 - 1 0.58285615250 1.0000000 +1 0.58285615250 1.0000000 P 1 - 1 0.2204000 1.0000000 +1 0.2204000 1.0000000 P 1 - 1 0.0833800 1.0000000 +1 0.0833800 1.0000000 D 4 - 1 61.996675034 0.11971972255E-01 - 2 17.873732552 0.73210135410E-01 - 3 6.2744782934 0.23103094314 - 4 2.3552337175 0.39910706494 +1 61.996675034 0.11971972255E-01 +2 17.873732552 0.73210135410E-01 +3 6.2744782934 0.23103094314 +4 2.3552337175 0.39910706494 D 1 - 1 0.85432239901 1.0000000 +1 0.85432239901 .41391589765 D 1 - 1 0.27869254413 1.0000000 +1 0.27869254413 .21909269782 D 1 - 1 0.0910000 1.0000000 +1 0.0910000 1.0000000 F 1 - 1 3.4650000 1.0000000 +1 3.4650000 1.0000000 F 1 - 1 0.8430000 1.0000000 +1 0.8430000 1.0000000 G 1 - 1 2.1280000 1.0000000 +1 2.1280000 1.0000000 COBALT S 8 - 1 325817.0155300 0.22568462484E-03 - 2 48839.6364530 0.17499397533E-02 - 3 11114.9373070 0.91003134097E-02 - 4 3146.1603642 0.36996256837E-01 - 5 1024.4378465 0.12044269621 - 6 368.02508816 0.28598731649 - 7 142.91229205 0.40908312004 - 8 56.482649209 0.21500145739 +1 325817.0155300 0.22568462484E-03 +2 48839.6364530 0.17499397533E-02 +3 11114.9373070 0.91003134097E-02 +4 3146.1603642 0.36996256837E-01 +5 1024.4378465 0.12044269621 +6 368.02508816 0.28598731649 +7 142.91229205 0.40908312004 +8 56.482649209 0.21500145739 S 4 - 1 356.40298318 -0.24767059678E-01 - 2 110.31165215 -0.11702139134 - 3 17.659634834 0.55215522200 - 4 7.5059030479 0.53246877060 +1 356.40298318 -0.24767059678E-01 +2 110.31165215 -0.11702139134 +3 17.659634834 0.55215522200 +4 7.5059030479 0.53246877060 S 2 - 1 11.501807176 -0.22942470077 - 2 1.9081994606 0.71180933514 +1 11.501807176 -0.22942470077 +2 1.9081994606 0.71180933514 S 1 - 1 0.79396696891 1.0000000 +1 0.79396696891 1.0000000 S 1 - 1 0.12444448829 1.0000000 +1 0.12444448829 1.0000000 S 1 - 1 0.44444645379E-01 1.0000000 +1 0.44444645379E-01 1.0000000 P 6 - 1 1731.1369144 0.23905767685E-02 - 2 409.91750438 0.19382999967E-01 - 3 131.45648578 0.90905448509E-01 - 4 48.987439714 0.26146681577 - 5 19.537078992 0.42157264570 - 6 7.9287281634 0.24571813557 +1 1731.1369144 0.23905767685E-02 +2 409.91750438 0.19382999967E-01 +3 131.45648578 0.90905448509E-01 +4 48.987439714 0.26146681577 +5 19.537078992 0.42157264570 +6 7.9287281634 0.24571813557 P 3 - 1 31.076017584 -0.29438069973E-01 - 2 4.2835180697 0.55615568168 - 3 1.7022921563 0.96772195064 +1 31.076017584 -0.29438069973E-01 +2 4.2835180697 0.55615568168 +3 1.7022921563 0.96772195064 P 1 - 1 0.64202908602 1.0000000 +1 0.64202908602 1.0000000 P 1 - 1 0.2421000 1.0000000 +1 0.2421000 1.0000000 P 1 - 1 0.0913200 1.0000000 +1 0.0913200 1.0000000 D 4 - 1 68.140745239 0.11983845360E-01 - 2 19.685241019 0.73688540475E-01 - 3 6.9322128825 0.23085496779 - 4 2.6025125694 0.39281059225 +1 68.140745239 0.11983845360E-01 +2 19.685241019 0.73688540475E-01 +3 6.9322128825 0.23085496779 +4 2.6025125694 0.39281059225 D 1 - 1 0.94016837302 1.0000000 +1 0.94016837302 .40203412228 D 1 - 1 0.30381457794 1.0000000 +1 0.30381457794 .21415606743 D 1 - 1 0.0980000 1.0000000 +1 0.0980000 1.0000000 F 1 - 1 3.9550000 1.0000000 +1 3.9550000 1.0000000 F 1 - 1 0.9650000 1.0000000 +1 0.9650000 1.0000000 G 1 - 1 2.5000000 1.0000000 +1 2.5000000 1.0000000 NICKEL S 8 - 1 351535.7293500 0.22529386884E-03 - 2 52695.8092830 0.17468616223E-02 - 3 11992.4682930 0.90849992136E-02 - 4 3394.5776689 0.36940748447E-01 - 5 1105.3594585 0.12032819950 - 6 397.14677769 0.28596715057 - 7 154.27542974 0.40983020196 - 8 61.018723780 0.21620642851 +1 351535.7293500 0.22529386884E-03 +2 52695.8092830 0.17468616223E-02 +3 11992.4682930 0.90849992136E-02 +4 3394.5776689 0.36940748447E-01 +5 1105.3594585 0.12032819950 +6 397.14677769 0.28596715057 +7 154.27542974 0.40983020196 +8 61.018723780 0.21620642851 S 4 - 1 384.45559739 -0.24651279268E-01 - 2 119.04879199 -0.11658505277 - 3 19.137012223 0.54864126676 - 4 8.1526718562 0.52640051122 +1 384.45559739 -0.24651279268E-01 +2 119.04879199 -0.11658505277 +3 19.137012223 0.54864126676 +4 8.1526718562 0.52640051122 S 2 - 1 12.579408642 -0.22797884293 - 2 2.0870866081 0.70703738215 +1 12.579408642 -0.22797884293 +2 2.0870866081 0.70703738215 S 1 - 1 0.86432568555 1.0000000 +1 0.86432568555 1.0000000 S 1 - 1 0.13283169217 1.0000000 +1 0.13283169217 1.0000000 S 1 - 1 0.46845327726E-01 1.0000000 +1 0.46845327726E-01 1.0000000 P 6 - 1 1883.0907486 0.23748258443E-02 - 2 445.95155320 0.19289457172E-01 - 3 143.08430815 0.90718211507E-01 - 4 53.372920722 0.26181414117 - 5 21.321919357 0.42309149832 - 6 8.6643561994 0.24641686015 +1 1883.0907486 0.23748258443E-02 +2 445.95155320 0.19289457172E-01 +3 143.08430815 0.90718211507E-01 +4 53.372920722 0.26181414117 +5 21.321919357 0.42309149832 +6 8.6643561994 0.24641686015 P 3 - 1 34.144255211 -0.29677129163E-01 - 2 4.7122455921 0.55616824096 - 3 1.8709231845 0.96357766460 +1 34.144255211 -0.29677129163E-01 +2 4.7122455921 0.55616824096 +3 1.8709231845 0.96357766460 P 1 - 1 0.70370016267 1.0000000 +1 0.70370016267 1.0000000 P 1 - 1 0.2646000 1.0000000 +1 0.2646000 1.0000000 P 1 - 1 0.0995500 1.0000000 +1 0.0995500 1.0000000 D 4 - 1 74.591603465 0.12077454672E-01 - 2 21.590632752 0.74637262154E-01 - 3 7.6246142580 0.23236775502 - 4 2.8632206762 0.39042651680 +1 74.591603465 0.12077454672E-01 +2 21.590632752 0.74637262154E-01 +3 7.6246142580 0.23236775502 +4 2.8632206762 0.39042651680 D 1 - 1 1.0311063388 1.0000000 +1 1.0311063388 .39509498921 D 1 - 1 0.33060760691 1.0000000 +1 0.33060760691 .21138769167 D 1 - 1 0.1060000 1.0000000 +1 0.1060000 1.0000000 F 1 - 1 4.4460000 1.0000000 +1 4.4460000 1.0000000 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+2 2.2431246833 0.71761210873 S 1 - 1 0.89370549079 1.0000000 +1 0.89370549079 1.0000000 S 1 - 1 0.10836699534 1.0000000 +1 0.10836699534 1.0000000 S 1 - 1 0.38806178058E-01 1.0000000 +1 0.38806178058E-01 1.0000000 P 6 - 1 2034.7596692 0.23524822298E-02 - 2 481.90468106 0.19134070751E-01 - 3 154.67482963 0.90171105278E-01 - 4 57.740576969 0.26063284735 - 5 23.099052811 0.42093485770 - 6 9.3882478591 0.24344615121 +1 2034.7596692 0.23524822298E-02 +2 481.90468106 0.19134070751E-01 +3 154.67482963 0.90171105278E-01 +4 57.740576969 0.26063284735 +5 23.099052811 0.42093485770 +6 9.3882478591 0.24344615121 P 3 - 1 37.596171210 -0.28991094530E-01 - 2 5.1240690810 0.54919083831 - 3 2.0119996085 0.93793330488 +1 37.596171210 -0.28991094530E-01 +2 5.1240690810 0.54919083831 +3 2.0119996085 0.93793330488 P 1 - 1 0.73860686002 1.0000000 +1 0.73860686002 1.0000000 P 1 - 1 0.2711000 1.0000000 +1 0.2711000 1.0000000 P 1 - 1 0.0995400 1.0000000 +1 0.0995400 1.0000000 D 4 - 1 74.129460637 0.14363216676E-01 - 2 21.359842587 0.86628177096E-01 - 3 7.4995240537 0.25631430541 - 4 2.7601394169 0.40374062368 +1 74.129460637 0.14363216676E-01 +2 21.359842587 0.86628177096E-01 +3 7.4995240537 0.25631430541 +4 2.7601394169 0.40374062368 D 1 - 1 0.95362061236 1.0000000 +1 0.95362061236 .39427042447 D 1 - 1 0.28420862520 1.0000000 +1 0.28420862520 .23091146816 D 1 - 1 0.0850000 1.0000000 +1 0.0850000 1.0000000 F 1 - 1 1.2090000 1.0000000 +1 4.9360000 1.0000000 F 1 - 1 4.9360000 1.0000000 +1 1.2090000 1.0000000 G 1 - 1 3.2450000 1.0000000 +1 3.2450000 1.0000000 ZINC S 8 - 1 405924.3102800 0.22442017483E-03 - 2 60846.9557350 0.17402086626E-02 - 3 13847.3430920 0.90513339565E-02 - 4 3919.6158551 0.36817341445E-01 - 5 1276.3594167 0.12004850256 - 6 458.67254435 0.28576057621 - 7 178.28725246 0.41087462062 - 8 70.612192837 0.21816962456 +1 405924.3102800 0.22442017483E-03 +2 60846.9557350 0.17402086626E-02 +3 13847.3430920 0.90513339565E-02 +4 3919.6158551 0.36817341445E-01 +5 1276.3594167 0.12004850256 +6 458.67254435 0.28576057621 +7 178.28725246 0.41087462062 +8 70.612192837 0.21816962456 S 4 - 1 443.88077950 -0.24934274984E-01 - 2 137.55875267 -0.11817955766 - 3 22.268083479 0.55367318468 - 4 9.5217310606 0.52628934936 +1 443.88077950 -0.24934274984E-01 +2 137.55875267 -0.11817955766 +3 22.268083479 0.55367318468 +4 9.5217310606 0.52628934936 S 2 - 1 14.874114065 -0.22929955254 - 2 2.4647517612 0.71135484742 +1 14.874114065 -0.22929955254 +2 2.4647517612 0.71135484742 S 1 - 1 1.0113272238 1.0000000 +1 1.0113272238 1.0000000 S 1 - 1 0.14919852089 1.0000000 +1 0.14919852089 1.0000000 S 1 - 1 0.51441872981E-01 1.0000000 +1 0.51441872981E-01 1.0000000 P 6 - 1 2205.3508534 0.23356240448E-02 - 2 522.35300699 0.19031022634E-01 - 3 167.73055542 0.89955758675E-01 - 4 62.670045373 0.26113248631 - 5 25.109749456 0.42348448173 - 6 10.225142681 0.24618926885 +1 2205.3508534 0.23356240448E-02 +2 522.35300699 0.19031022634E-01 +3 167.73055542 0.89955758675E-01 +4 62.670045373 0.26113248631 +5 25.109749456 0.42348448173 +6 10.225142681 0.24618926885 P 3 - 1 40.713442521 -0.30029667592E-01 - 2 5.6247090696 0.55575254864 - 3 2.2279949116 0.95581013442 +1 40.713442521 -0.30029667592E-01 +2 5.6247090696 0.55575254864 +3 2.2279949116 0.95581013442 P 1 - 1 0.83354741691 1.0000000 +1 0.83354741691 1.0000000 P 1 - 1 0.1624550 1.0000000 +1 0.1624550 1.0000000 P 1 - 1 0.0477690 1.0000000 +1 0.0477690 1.0000000 D 4 - 1 88.554315311 0.12728170015E-01 - 2 25.721525557 0.79394499843E-01 - 3 9.1278367624 0.24491506805 - 4 3.4312364064 0.40390526479 +1 88.554315311 0.12728170015E-01 +2 25.721525557 0.79394499843E-01 +3 9.1278367624 0.24491506805 +4 3.4312364064 0.40390526479 D 1 - 1 1.2308920645 1.0000000 +1 1.2308920645 .40158491145 D 1 - 1 0.39031845112 1.0000000 +1 0.39031845112 .21579805034 D 1 - 1 0.1240000 1.0000000 +1 0.1240000 1.0000000 F 1 - 1 1.4330000 1.0000000 +1 5.6940000 1.0000000 F 1 - 1 5.6940000 1.0000000 +1 1.4330000 1.0000000 G 1 - 1 3.6170000 1.0000000 +1 3.6170000 1.0000000 GALLIUM S 8 - 1 435548.6625400 0.23646329650E-03 - 2 65289.5890310 0.18335271776E-02 - 3 14858.7842560 0.95371863081E-02 - 4 4205.9734729 0.38803412468E-01 - 5 1369.6416431 0.12661604848 - 6 492.30348905 0.30175310292 - 7 191.41923233 0.43543934218 - 8 75.840558665 0.23282363780 +1 435548.6625400 0.23646329650E-03 +2 65289.5890310 0.18335271776E-02 +3 14858.7842560 0.95371863081E-02 +4 4205.9734729 0.38803412468E-01 +5 1369.6416431 0.12661604848 +6 492.30348905 0.30175310292 +7 191.41923233 0.43543934218 +8 75.840558665 0.23282363780 S 4 - 1 474.30810613 -0.26743707958E-01 - 2 147.10297560 -0.12654657542 - 3 23.982599435 0.58840346839 - 4 10.298230094 0.56324271589 +1 474.30810613 -0.26743707958E-01 +2 147.10297560 -0.12654657542 +3 23.982599435 0.58840346839 +4 10.298230094 0.56324271589 S 2 - 1 16.050381430 -0.24516439508 - 2 2.6988468784 0.74578049593 +1 16.050381430 -0.24516439508 +2 2.6988468784 0.74578049593 S 1 - 1 1.1428588736 1.0000000 +1 1.1428588736 1.0000000 S 1 - 1 0.20217652251 1.0000000 +1 0.20217652251 1.0000000 S 1 - 1 0.71980152032E-01 1.0000000 +1 0.71980152032E-01 1.0000000 P 6 - 1 2432.0171070 0.22434065928E-02 - 2 576.12049582 0.18342265336E-01 - 3 185.11584354 0.87279697167E-01 - 4 69.246572556 0.25684868351 - 5 27.818107777 0.42398378107 - 6 11.420229938 0.25701340043 +1 2432.0171070 0.22434065928E-02 +2 576.12049582 0.18342265336E-01 +3 185.11584354 0.87279697167E-01 +4 69.246572556 0.25684868351 +5 27.818107777 0.42398378107 +6 11.420229938 0.25701340043 P 3 - 1 42.819661530 -0.19326519119E-01 - 2 6.3885901000 0.31571386917 - 3 2.6698993326 0.57617792822 +1 42.819661530 -0.19326519119E-01 +2 6.3885901000 0.31571386917 +3 2.6698993326 0.57617792822 P 1 - 1 1.0781783834 1.0000000 +1 1.0781783834 1.0000000 P 1 - 1 0.22796559371 1.0000000 +1 0.22796559371 1.0000000 P 1 - 1 0.62836234833E-01 1.0000000 +1 0.62836234833E-01 1.0000000 D 5 - 1 103.92331829 0.11464613652E-01 - 2 30.371094389 0.73625747383E-01 - 3 10.872078097 0.23505107382 - 4 4.1549137954 0.40318563513 - 5 1.5345659145 0.40824748152 +1 103.92331829 0.11464613652E-01 +2 30.371094389 0.73625747383E-01 +3 10.872078097 0.23505107382 +4 4.1549137954 0.40318563513 +5 1.5345659145 0.40824748152 D 1 - 1 0.51114263830 1.0000000 +1 0.51114263830 .20502439263 D 1 - 1 0.30622000 1.0000000 +1 0.30622000 1.0000000 D 1 - 1 0.11391309 1.0000000 +1 0.11391309 1.0000000 F 1 - 1 0.30996095 1.0000000 +1 0.30996095 1.0000000 GERMANIUM S 8 - 1 466115.0059200 0.22487264660E-03 - 2 69875.4207620 0.17435426729E-02 - 3 15903.2767160 0.90691482206E-02 - 4 4501.8233453 0.36906174685E-01 - 5 1466.0570924 0.12050167907 - 6 527.07841728 0.28748641703 - 7 205.00395074 0.41622321885 - 8 81.251596065 0.22397845695 +1 466115.0059200 0.22487264660E-03 +2 69875.4207620 0.17435426729E-02 +3 15903.2767160 0.90691482206E-02 +4 4501.8233453 0.36906174685E-01 +5 1466.0570924 0.12050167907 +6 527.07841728 0.28748641703 +7 205.00395074 0.41622321885 +8 81.251596065 0.22397845695 S 4 - 1 505.74661282 -0.25184609291E-01 - 2 156.96593744 -0.11898929721 - 3 25.761448176 0.54930135870 - 4 11.106654687 0.52939309129 +1 505.74661282 -0.25184609291E-01 +2 156.96593744 -0.11898929721 +3 25.761448176 0.54930135870 +4 11.106654687 0.52939309129 S 2 - 1 17.272059104 -0.22854595728 - 2 2.9438289048 0.68377930317 +1 17.272059104 -0.22854595728 +2 2.9438289048 0.68377930317 S 1 - 1 1.2839164916 1.0000000 +1 1.2839164916 1.0000000 S 1 - 1 0.25873337445 1.0000000 +1 0.25873337445 1.0000000 S 1 - 1 0.93524913177E-01 1.0000000 +1 0.93524913177E-01 1.0000000 P 6 - 1 2633.9346241 0.22143925310E-02 - 2 624.00161628 0.18140899141E-01 - 3 200.58528404 0.86632184922E-01 - 4 75.097081525 0.25649020592 - 5 30.214388474 0.42658611262 - 6 12.440087567 0.26200527313 +1 2633.9346241 0.22143925310E-02 +2 624.00161628 0.18140899141E-01 +3 200.58528404 0.86632184922E-01 +4 75.097081525 0.25649020592 +5 30.214388474 0.42658611262 +6 12.440087567 0.26200527313 P 3 - 1 45.981316002 -0.20321767678E-01 - 2 6.9945654416 0.32013744527 - 3 2.9686001327 0.59051014555 +1 45.981316002 -0.20321767678E-01 +2 6.9945654416 0.32013744527 +3 2.9686001327 0.59051014555 P 1 - 1 1.2320988495 1.0000000 +1 1.2320988495 1.0000000 P 1 - 1 0.28981614974 1.0000000 +1 0.28981614974 1.0000000 P 1 - 1 0.85564606447E-01 1.0000000 +1 0.85564606447E-01 1.0000000 D 5 - 1 119.44887581 0.10586544521E-01 - 2 35.062915293 0.69601280945E-01 - 3 12.636924529 0.22807035287 - 4 4.8888672922 0.40301067220 - 5 1.8453195392 0.41304847015 +1 119.44887581 0.10586544521E-01 +2 35.062915293 0.69601280945E-01 +3 12.636924529 0.22807035287 +4 4.8888672922 0.40301067220 +5 1.8453195392 0.41304847015 D 1 - 1 0.63571158892 1.0000000 +1 0.63571158892 .19639209740 D 1 - 1 0.35492132 1.0000000 +1 0.35492132 1.0000000 D 1 - 1 0.13155709 1.0000000 +1 0.13155709 1.0000000 F 1 - 1 0.36210645 1.0000000 +1 0.36210645 1.0000000 ARSENIC S 8 - 1 498032.4215800 0.22740196900E-03 - 2 74656.8687430 0.17632816413E-02 - 3 16990.9600040 0.91728040381E-02 - 4 4809.6200321 0.37337829344E-01 - 5 1566.2887055 0.12199536117 - 6 563.21360499 0.29137475324 - 7 219.11179978 0.42326351479 - 8 86.866061030 0.22921464278 +1 498032.4215800 0.22740196900E-03 +2 74656.8687430 0.17632816413E-02 +3 16990.9600040 0.91728040381E-02 +4 4809.6200321 0.37337829344E-01 +5 1566.2887055 0.12199536117 +6 563.21360499 0.29137475324 +7 219.11179978 0.42326351479 +8 86.866061030 0.22921464278 S 4 - 1 538.19512479 -0.25254197297E-01 - 2 167.14850224 -0.11915461115 - 3 27.605517159 0.54628495980 - 4 11.947858521 0.53001520976 +1 538.19512479 -0.25254197297E-01 +2 167.14850224 -0.11915461115 +3 27.605517159 0.54628495980 +4 11.947858521 0.53001520976 S 2 - 1 18.538023133 -0.23479188136 - 2 3.2018985739 0.69167053428 +1 18.538023133 -0.23479188136 +2 3.2018985739 0.69167053428 S 1 - 1 1.4356522077 1.0000000 +1 1.4356522077 1.0000000 S 1 - 1 0.31837805200 1.0000000 +1 0.31837805200 1.0000000 S 1 - 1 0.11622632186 1.0000000 +1 0.11622632186 1.0000000 P 6 - 1 2678.9421546 0.23318955287E-02 - 2 634.61765840 0.19042149977E-01 - 3 203.93967606 0.90229744913E-01 - 4 76.323890369 0.26169037693 - 5 30.664124943 0.41857168155 - 6 12.505056732 0.23447830190 +1 2678.9421546 0.23318955287E-02 +2 634.61765840 0.19042149977E-01 +3 203.93967606 0.90229744913E-01 +4 76.323890369 0.26169037693 +5 30.664124943 0.41857168155 +6 12.505056732 0.23447830190 P 4 - 1 49.256229549 -0.21235539870E-01 - 2 7.7274891466 0.30470206668 - 3 3.5410493476 0.52888373107 - 4 1.6985585501 0.37272250955 +1 49.256229549 -0.21235539870E-01 +2 7.7274891466 0.30470206668 +3 3.5410493476 0.52888373107 +4 1.6985585501 0.37272250955 P 1 - 1 0.76848071044 1.0000000 +1 0.76848071044 1.0000000 P 1 - 1 0.30050823260 1.0000000 +1 0.30050823260 1.0000000 P 1 - 1 0.98190639437E-01 1.0000000 +1 0.98190639437E-01 1.0000000 D 5 - 1 135.33289305 0.99291144106E-02 - 2 39.860212744 0.66568843496E-01 - 3 14.446428359 0.22275768307 - 4 5.6432900356 0.40309224382 - 5 2.1668188623 0.41671667946 +1 135.33289305 0.99291144106E-02 +2 39.860212744 0.66568843496E-01 +3 14.446428359 0.22275768307 +4 5.6432900356 0.40309224382 +5 2.1668188623 0.41671667946 D 1 - 1 0.76514970569 1.0000000 +1 0.76514970569 .18935502288 D 1 - 1 0.42434653 1.0000000 +1 0.42434653 1.0000000 D 1 - 1 0.16331527 1.0000000 +1 0.16331527 1.0000000 F 1 - 1 0.43271941 1.0000000 +1 0.43271941 1.0000000 SELENIUM S 8 - 1 531071.6669600 0.24108973168E-03 - 2 79603.0441170 0.18696431441E-02 - 3 18115.8442400 0.97271616536E-02 - 4 5127.8923194 0.39604793031E-01 - 5 1669.9130839 0.12948855136 - 6 600.57534527 0.30959437289 - 7 233.70021247 0.45115769216 - 8 92.672443932 0.24579189033 +1 531071.6669600 0.24108973168E-03 +2 79603.0441170 0.18696431441E-02 +3 18115.8442400 0.97271616536E-02 +4 5127.8923194 0.39604793031E-01 +5 1669.9130839 0.12948855136 +6 600.57534527 0.30959437289 +7 233.70021247 0.45115769216 +8 92.672443932 0.24579189033 S 4 - 1 571.57513675 -0.26895707881E-01 - 2 177.63686375 -0.12670989353 - 3 29.517767052 0.57699001719 - 4 12.824399795 0.56369075408 +1 571.57513675 -0.26895707881E-01 +2 177.63686375 -0.12670989353 +3 29.517767052 0.57699001719 +4 12.824399795 0.56369075408 S 2 - 1 19.848235841 -0.25132415534 - 2 3.4744018486 0.72905416980 +1 19.848235841 -0.25132415534 +2 3.4744018486 0.72905416980 S 1 - 1 1.5988910849 1.0000000 +1 1.5988910849 1.0000000 S 1 - 1 0.38333469387 1.0000000 +1 0.38333469387 1.0000000 S 1 - 1 0.14049742459 1.0000000 +1 0.14049742459 1.0000000 P 6 - 1 2815.3500566 0.25569026854E-02 - 2 666.92558298 0.20874026901E-01 - 3 214.34213188 0.98772096250E-01 - 4 80.246687942 0.28471821221 - 5 32.251081288 0.45003584934 - 6 13.106432562 0.24416091055 +1 2815.3500566 0.25569026854E-02 +2 666.92558298 0.20874026901E-01 +3 214.34213188 0.98772096250E-01 +4 80.246687942 0.28471821221 +5 32.251081288 0.45003584934 +6 13.106432562 0.24416091055 P 4 - 1 53.366108516 -0.21558456273E-01 - 2 8.1827777195 0.32662310638 - 3 3.6239945672 0.57740499319 - 4 1.6341591401 0.34301320826 +1 53.366108516 -0.21558456273E-01 +2 8.1827777195 0.32662310638 +3 3.6239945672 0.57740499319 +4 1.6341591401 0.34301320826 P 1 - 1 0.58418320228 1.0000000 +1 0.58418320228 1.0000000 P 1 - 1 0.23966269279 1.0000000 +1 0.23966269279 1.0000000 P 1 - 1 0.88785134803E-01 1.0000000 +1 0.88785134803E-01 1.0000000 D 5 - 1 151.82910279 0.93970276988E-02 - 2 44.839992523 0.64086503991E-01 - 3 16.328999510 0.21834238004 - 4 6.4305057612 0.40314789649 - 5 2.5048025169 0.41966491490 +1 151.82910279 0.93970276988E-02 +2 44.839992523 0.64086503991E-01 +3 16.328999510 0.21834238004 +4 6.4305057612 0.40314789649 +5 2.5048025169 0.41966491490 D 1 - 1 0.90271148434 1.0000000 +1 0.90271148434 .18366663432 D 1 - 1 0.47683613 1.0000000 +1 0.47683613 1.0000000 D 1 - 1 0.18535160 1.0000000 +1 0.18535160 1.0000000 F 1 - 1 0.48866905 1.0000000 +1 0.48866905 1.0000000 BROMINE S 8 - 1 565073.2525600 0.23660314690E-03 - 2 84701.7231790 0.18348332508E-02 - 3 19276.2719000 0.95465849860E-02 - 4 5456.4284576 0.38877142153E-01 - 5 1776.9503500 0.12718314231 - 6 639.19398276 0.30437662191 - 7 248.78823961 0.44490940497 - 8 98.678305494 0.24381643058 +1 565073.2525600 0.23660314690E-03 +2 84701.7231790 0.18348332508E-02 +3 19276.2719000 0.95465849860E-02 +4 5456.4284576 0.38877142153E-01 +5 1776.9503500 0.12718314231 +6 639.19398276 0.30437662191 +7 248.78823961 0.44490940497 +8 98.678305494 0.24381643058 S 4 - 1 606.07824568 -0.26527158709E-01 - 2 188.45598484 -0.12484584809 - 3 31.497144506 0.56468683559 - 4 13.736008320 0.55555268564 +1 606.07824568 -0.26527158709E-01 +2 188.45598484 -0.12484584809 +3 31.497144506 0.56468683559 +4 13.736008320 0.55555268564 S 2 - 1 21.203212766 -0.24940920493 - 2 3.7616420178 0.71213119743 +1 21.203212766 -0.24940920493 +2 3.7616420178 0.71213119743 S 1 - 1 1.7735933962 1.0000000 +1 1.7735933962 1.0000000 S 1 - 1 0.45197413664 1.0000000 +1 0.45197413664 1.0000000 S 1 - 1 0.16613377099 1.0000000 +1 0.16613377099 1.0000000 P 6 - 1 3019.6955723 0.24971049798E-02 - 2 715.35481126 0.20419267596E-01 - 3 229.98328751 0.96897148309E-01 - 4 86.167844615 0.28053901252 - 5 34.667870802 0.44606390473 - 6 14.113870307 0.24410073923 +1 3019.6955723 0.24971049798E-02 +2 715.35481126 0.20419267596E-01 +3 229.98328751 0.96897148309E-01 +4 86.167844615 0.28053901252 +5 34.667870802 0.44606390473 +6 14.113870307 0.24410073923 P 4 - 1 57.085653082 -0.21855950710E-01 - 2 8.8193845840 0.32707075320 - 3 3.9340302872 0.57855229520 - 4 1.7998830384 0.33570987698 +1 57.085653082 -0.21855950710E-01 +2 8.8193845840 0.32707075320 +3 3.9340302872 0.57855229520 +4 1.7998830384 0.33570987698 P 1 - 1 0.66899410512 1.0000000 +1 0.66899410512 1.0000000 P 1 - 1 0.27136238231 1.0000000 +1 0.27136238231 1.0000000 P 1 - 1 0.10083790243 1.0000000 +1 0.10083790243 1.0000000 D 5 - 1 168.85370257 0.89663981988E-02 - 2 49.977949919 0.62062059316E-01 - 3 18.274913338 0.21474732384 - 4 7.2455694631 0.40335336746 - 5 2.8562315025 0.42208813080 +1 168.85370257 0.89663981988E-02 +2 49.977949919 0.62062059316E-01 +3 18.274913338 0.21474732384 +4 7.2455694631 0.40335336746 +5 2.8562315025 0.42208813080 D 1 - 1 1.0459621144 1.0000000 +1 1.0459621144 .17874813267 D 1 - 1 0.56865655 1.0000000 +1 0.56865655 1.0000000 D 1 - 1 0.22031490 1.0000000 +1 0.22031490 1.0000000 F 1 - 1 0.57083312 1.0000000 +1 0.57083312 1.0000000 KRYPTON S 8 - 1 600250.9757500 0.23740610399E-03 - 2 89976.6507810 0.18410240539E-02 - 3 20476.8142250 0.95795580699E-02 - 4 5796.1554078 0.39020650488E-01 - 5 1887.5913196 0.12772645628 - 6 679.11458519 0.30596521300 - 7 264.38244511 0.44857474437 - 8 104.88368574 0.24722957327 +1 600250.9757500 0.23740610399E-03 +2 89976.6507810 0.18410240539E-02 +3 20476.8142250 0.95795580699E-02 +4 5796.1554078 0.39020650488E-01 +5 1887.5913196 0.12772645628 +6 679.11458519 0.30596521300 +7 264.38244511 0.44857474437 +8 104.88368574 0.24722957327 S 4 - 1 641.47370764 -0.26745279805E-01 - 2 199.57524820 -0.12571122567 - 3 33.545462954 0.56483736390 - 4 14.683955144 0.55972765539 +1 641.47370764 -0.26745279805E-01 +2 199.57524820 -0.12571122567 +3 33.545462954 0.56483736390 +4 14.683955144 0.55972765539 S 2 - 1 22.603101860 -0.25298771800 - 2 4.0650682991 0.70992159965 +1 22.603101860 -0.25298771800 +2 4.0650682991 0.70992159965 S 1 - 1 1.9611027060 1.0000000 +1 1.9611027060 1.0000000 S 1 - 1 0.52465147979 1.0000000 +1 0.52465147979 1.0000000 S 1 - 1 0.19332399511 1.0000000 +1 0.19332399511 1.0000000 P 6 - 1 3232.9589614 0.24885607974E-02 - 2 765.96442694 0.20379007428E-01 - 3 246.33940810 0.96977188584E-01 - 4 92.365283041 0.28199960954 - 5 37.199509551 0.45116254358 - 6 15.172166534 0.24917131496 +1 3232.9589614 0.24885607974E-02 +2 765.96442694 0.20379007428E-01 +3 246.33940810 0.96977188584E-01 +4 92.365283041 0.28199960954 +5 37.199509551 0.45116254358 +6 15.172166534 0.24917131496 P 4 - 1 60.931321698 -0.22173603519E-01 - 2 9.4792600646 0.32838462778 - 3 4.2564686326 0.58124997120 - 4 1.9729313762 0.32863541783 +1 60.931321698 -0.22173603519E-01 +2 9.4792600646 0.32838462778 +3 4.2564686326 0.58124997120 +4 1.9729313762 0.32863541783 P 1 - 1 0.76337108716 1.0000000 +1 0.76337108716 1.0000000 P 1 - 1 0.30943625526 1.0000000 +1 0.30943625526 1.0000000 P 1 - 1 0.11569704458 1.0000000 +1 0.11569704458 1.0000000 D 5 - 1 186.41760904 0.86120284601E-02 - 2 55.274124345 0.60394406304E-01 - 3 20.283219120 0.21181331869 - 4 8.0884536976 0.40366293413 - 5 3.2214033853 0.42402860686 +1 186.41760904 0.86120284601E-02 +2 55.274124345 0.60394406304E-01 +3 20.283219120 0.21181331869 +4 8.0884536976 0.40366293413 +5 3.2214033853 0.42402860686 D 1 - 1 1.1952170102 1.0000000 +1 1.1952170102 .17441742274 D 1 - 1 0.6480000 1.0000000 +1 0.6480000 1.0000000 D 1 - 1 0.2510000 1.0000000 +1 0.2510000 1.0000000 F 1 - 1 0.6280000 1.0000000 +1 0.6280000 1.0000000 RUBIDIUM S 2 - 1 7.4744618040 0.26997866363 - 2 6.7296180594 -0.42629251814 +1 7.4744618040 0.26997866363 +2 6.7296180594 -0.42629251814 S 1 - 1 2.7816640004 1.0000000 +1 2.7816640004 1.0000000 S 1 - 1 0.53452175148 1.0000000 +1 0.53452175148 1.0000000 S 1 - 1 0.22368793034 1.0000000 +1 0.22368793034 1.0000000 S 1 - 1 0.32410407052E-01 1.0000000 +1 0.32410407052E-01 1.0000000 S 1 - 1 0.14171047424E-01 1.0000000 +1 0.14171047424E-01 1.0000000 P 4 - 1 5.6720643194 0.48114224135E-01 - 2 3.3320183956 -0.18485131426 - 3 0.80150054910 0.42811864954 - 4 0.36302220227 0.58673165411 +1 5.6720643194 0.48114224135E-01 +2 3.3320183956 -0.18485131426 +3 0.80150054910 0.42811864954 +4 0.36302220227 0.58673165411 P 1 - 1 0.15733924392 1.0000000 +1 0.15733924392 1.0000000 P 1 - 1 0.40000000000E-01 1.0000000 +1 0.40000000000E-01 1.0000000 P 1 - 1 0.16000000000E-01 1.0000000 +1 0.16000000000E-01 1.0000000 D 1 - 1 0.25907866956 1.0000000 +1 0.25907866956 0.76806746340E-01 D 1 - 1 0.42507438045E-01 1.0000000 +1 0.42507438045E-01 0.37846160487 D 1 - 1 0.11909276840E-01 1.0000000 +1 0.11909276840E-01 1.0000000 F 1 - 1 0.8524500 1.0000000 +1 0.8524500 1.0000000 STRONTIUM S 2 - 1 10.000000000 -0.18530550262 - 2 8.5000000000 0.33970355376 +1 10.000000000 -0.18530550262 +2 8.5000000000 0.33970355376 S 1 - 1 3.0057048856 1.0000000 +1 3.0057048856 1.0000000 S 1 - 1 0.61161287650 1.0000000 +1 0.61161287650 1.0000000 S 1 - 1 0.27393841217 1.0000000 +1 0.27393841217 1.0000000 S 1 - 1 0.57435564563E-01 1.0000000 +1 0.57435564563E-01 1.0000000 S 1 - 1 0.23338198665E-01 1.0000000 +1 0.23338198665E-01 1.0000000 P 4 - 1 7.5883077869 0.33731690287E-01 - 2 3.6731307392 -0.20523185005 - 3 0.90496618455 0.49209972665 - 4 0.43310256408 0.62105296512 +1 7.5883077869 0.33731690287E-01 +2 3.6731307392 -0.20523185005 +3 0.90496618455 0.49209972665 +4 0.43310256408 0.62105296512 P 1 - 1 0.20222168964 1.0000000 +1 0.20222168964 1.0000000 P 1 - 1 0.72000000000E-01 1.0000000 +1 0.72000000000E-01 1.0000000 P 1 - 1 0.25000000000E-01 1.0000000 +1 0.25000000000E-01 1.0000000 D 3 - 1 3.6180810000 -0.75010000000E-02 - 2 0.99665600000 0.10809800000 - 3 0.39073500000 0.27854000000 +1 3.6180810000 -0.75010000000E-02 +2 0.99665600000 0.10809800000 +3 0.39073500000 0.27854000000 D 1 - 1 0.12277000000 1.0000000 +1 0.12277000000 1.0000000 D 1 - 1 0.36655000000E-01 1.0000000 +1 0.36655000000E-01 1.0000000 F 1 - 1 0.9954000 1.0000000 +1 0.9954000 1.0000000 YTTRIUM S 2 - 1 10.000000000 -0.17487686796 - 2 8.5000000000 0.34152345084 +1 10.000000000 -0.17487686796 +2 8.5000000000 0.34152345084 S 1 - 1 3.3653905454 1.0000000 +1 3.3653905454 1.0000000 S 1 - 1 0.68860679385 1.0000000 +1 0.68860679385 1.0000000 S 1 - 1 0.31191502936 1.0000000 +1 0.31191502936 1.0000000 S 1 - 1 0.70326042567E-01 1.0000000 +1 0.70326042567E-01 1.0000000 S 1 - 1 0.27733859327E-01 1.0000000 +1 0.27733859327E-01 1.0000000 P 4 - 1 8.0554093616 0.36410978939E-01 - 2 4.0163458751 -0.20872572547 - 3 1.0232915404 0.48956929335 - 4 0.49843561636 0.60611943833 +1 8.0554093616 0.36410978939E-01 +2 4.0163458751 -0.20872572547 +3 1.0232915404 0.48956929335 +4 0.49843561636 0.60611943833 P 1 - 1 0.23307661842 1.0000000 +1 0.23307661842 1.0000000 P 1 - 1 0.80000000000E-01 1.0000000 +1 0.80000000000E-01 1.0000000 P 1 - 1 0.27000000000E-01 1.0000000 +1 0.27000000000E-01 1.0000000 D 3 - 1 3.9030833060 -0.98209792625E-02 - 2 1.1363234302 0.19183629664 - 3 0.45617043877 0.40597788539 +1 3.9030833060 -0.98209792625E-02 +2 1.1363234302 0.19183629664 +3 0.45617043877 0.40597788539 D 1 - 1 0.17470950748 1.0000000 +1 0.17470950748 1.0000000 D 1 - 1 0.61978796638E-01 1.0000000 +1 0.61978796638E-01 1.0000000 F 1 - 1 0.3861100 1.0000000 +1 0.3861100 1.0000000 F 1 - 1 0.1076600 1.0000000 +1 0.1076600 1.0000000 G 1 - 1 0.1114900 1.0000000 +1 0.1114900 1.0000000 ZIRCONIUM S 2 - 1 11.000000000 -0.19075595257 - 2 9.5000000000 0.33895588754 +1 11.000000000 -0.19075595257 +2 9.5000000000 0.33895588754 S 1 - 1 3.6383667759 1.0000000 +1 3.6383667759 1.0000000 S 1 - 1 0.76822026698 1.0000000 +1 0.76822026698 1.0000000 S 1 - 1 0.34036824036 1.0000000 +1 0.34036824036 1.0000000 S 1 - 1 0.75261298085E-01 1.0000000 +1 0.75261298085E-01 1.0000000 S 1 - 1 0.30131404705E-01 1.0000000 +1 0.30131404705E-01 1.0000000 P 4 - 1 8.6066305543 0.40404260236E-01 - 2 4.4400979958 -0.21187745201 - 3 1.1281026946 0.49164266891 - 4 0.54346076310 0.57303370658 +1 8.6066305543 0.40404260236E-01 +2 4.4400979958 -0.21187745201 +3 1.1281026946 0.49164266891 +4 0.54346076310 0.57303370658 P 1 - 1 0.25022406048 1.0000000 +1 0.25022406048 1.0000000 P 1 - 1 0.85000000000E-01 1.0000000 +1 0.85000000000E-01 1.0000000 P 1 - 1 0.29000000000E-01 1.0000000 +1 0.29000000000E-01 1.0000000 D 3 - 1 4.5567957795 -0.96190569023E-02 - 2 1.2904939797 0.20569990155 - 3 0.51646987222 0.41831381851 +1 4.5567957795 -0.96190569023E-02 +2 1.2904939797 0.20569990155 +3 0.51646987222 0.41831381851 D 1 - 1 0.19349797794 1.0000000 +1 0.19349797794 1.0000000 D 1 - 1 0.67309809967E-01 1.0000000 +1 0.67309809967E-01 1.0000000 F 1 - 1 0.6532200 1.0000000 +1 0.6532200 1.0000000 F 1 - 1 0.1829300 1.0000000 +1 0.1829300 1.0000000 G 1 - 1 0.2898900 1.0000000 +1 0.2898900 1.0000000 NIOBIUM S 2 - 1 12.000000000 -0.20219507530 - 2 10.500000000 0.33640105939 +1 12.000000000 -0.20219507530 +2 10.500000000 0.33640105939 S 1 - 1 3.9276062854 1.0000000 +1 3.9276062854 1.0000000 S 1 - 1 0.85976543258 1.0000000 +1 0.85976543258 1.0000000 S 1 - 1 0.39074087505 1.0000000 +1 0.39074087505 1.0000000 S 1 - 1 0.86387259879E-01 1.0000000 +1 0.86387259879E-01 1.0000000 S 1 - 1 0.32906200326E-01 1.0000000 +1 0.32906200326E-01 1.0000000 P 4 - 1 9.2056285646 0.43347689874E-01 - 2 4.8679632125 -0.21302479233 - 3 1.2442155792 0.48102127136 - 4 0.60390590312 0.53917858960 +1 9.2056285646 0.43347689874E-01 +2 4.8679632125 -0.21302479233 +3 1.2442155792 0.48102127136 +4 0.60390590312 0.53917858960 P 1 - 1 0.27967675553 1.0000000 +1 0.27967675553 1.0000000 P 1 - 1 0.90000000000E-01 1.0000000 +1 0.90000000000E-01 1.0000000 P 1 - 1 0.30000000000E-01 1.0000000 +1 0.30000000000E-01 1.0000000 D 3 - 1 4.6170975867 -0.13574476955E-01 - 2 1.5663438480 0.20374310496 - 3 0.66952425826 0.42997453105 +1 4.6170975867 -0.13574476955E-01 +2 1.5663438480 0.20374310496 +3 0.66952425826 0.42997453105 D 1 - 1 0.27140946867 1.0000000 +1 0.27140946867 1.0000000 D 1 - 1 0.10054426592 1.0000000 +1 0.10054426592 1.0000000 F 1 - 1 0.9180100 1.0000000 +1 0.9180100 1.0000000 F 1 - 1 0.2582000 1.0000000 +1 0.2582000 1.0000000 G 1 - 1 0.4682900 1.0000000 +1 0.4682900 1.0000000 MOLYBDENUM S 2 - 1 14.000000000 -0.22490043406 - 2 12.500000000 0.33151248555 +1 14.000000000 -0.22490043406 +2 12.500000000 0.33151248555 S 1 - 1 4.0921501803 1.0000000 +1 4.0921501803 1.0000000 S 1 - 1 0.97053602586 1.0000000 +1 0.97053602586 1.0000000 S 1 - 1 0.44217620170 1.0000000 +1 0.44217620170 1.0000000 S 1 - 1 0.92915024334E-01 1.0000000 +1 0.92915024334E-01 1.0000000 S 1 - 1 0.35016314389E-01 1.0000000 +1 0.35016314389E-01 1.0000000 P 4 - 1 8.8931117915 0.69994449475E-01 - 2 5.4689112270 -0.23547141883 - 3 1.3548473007 0.46315460007 - 4 0.65494867461 0.48820184710 +1 8.8931117915 0.69994449475E-01 +2 5.4689112270 -0.23547141883 +3 1.3548473007 0.46315460007 +4 0.65494867461 0.48820184710 P 1 - 1 0.30428197472 1.0000000 +1 0.30428197472 1.0000000 P 1 - 1 0.10000000000 1.0000000 +1 0.10000000000 1.0000000 P 1 - 1 0.33000000000E-01 1.0000000 +1 0.33000000000E-01 1.0000000 D 3 - 1 5.0044445497 -0.21587364862E-01 - 2 1.7736823324 0.20958680086 - 3 0.76950591696 0.43730880599 +1 5.0044445497 -0.21587364862E-01 +2 1.7736823324 0.20958680086 +3 0.76950591696 0.43730880599 D 1 - 1 0.31530878939 1.0000000 +1 0.31530878939 1.0000000 D 1 - 1 0.11754374390 1.0000000 +1 0.11754374390 1.0000000 F 1 - 1 1.1805100 1.0000000 +1 1.1805100 1.0000000 F 1 - 1 0.3334800 1.0000000 +1 0.3334800 1.0000000 G 1 - 1 0.6467000 1.0000000 +1 0.6467000 1.0000000 TECHNETIUM S 2 - 1 15.000000000 -0.19945408941 - 2 12.910581694 0.33689922245 +1 15.000000000 -0.19945408941 +2 12.910581694 0.33689922245 S 1 - 1 4.4493321158 1.0000000 +1 4.4493321158 1.0000000 S 1 - 1 1.0548409451 1.0000000 +1 1.0548409451 1.0000000 S 1 - 1 0.47909677246 1.0000000 +1 0.47909677246 1.0000000 S 1 - 1 0.99124162989E-01 1.0000000 +1 0.99124162989E-01 1.0000000 S 1 - 1 0.36882799789E-01 1.0000000 +1 0.36882799789E-01 1.0000000 P 4 - 1 10.027138011 0.61481602710E-01 - 2 5.8463419741 -0.23600729385 - 3 1.4968345491 0.47746483995 - 4 0.72934632066 0.50731543496 +1 10.027138011 0.61481602710E-01 +2 5.8463419741 -0.23600729385 +3 1.4968345491 0.47746483995 +4 0.72934632066 0.50731543496 P 1 - 1 0.33913558879 1.0000000 +1 0.33913558879 1.0000000 P 1 - 1 0.11000000000 1.0000000 +1 0.11000000000 1.0000000 P 1 - 1 0.35000000000E-01 1.0000000 +1 0.35000000000E-01 1.0000000 D 3 - 1 5.0906268699 -0.32176405405E-01 - 2 2.0156178510 0.21280802536 - 3 0.88113887240 0.44403309175 +1 5.0906268699 -0.32176405405E-01 +2 2.0156178510 0.21280802536 +3 0.88113887240 0.44403309175 D 1 - 1 0.36427094833 1.0000000 +1 0.36427094833 1.0000000 D 1 - 1 0.13678402297 1.0000000 +1 0.13678402297 1.0000000 F 1 - 1 1.4406400 1.0000000 +1 1.4406400 1.0000000 F 1 - 1 0.4087500 1.0000000 +1 0.4087500 1.0000000 G 1 - 1 0.8251000 1.0000000 +1 0.8251000 1.0000000 RUTHENIUM S 2 - 1 16.000000000 -0.20634002919 - 2 13.910581694 0.33550437725 +1 16.000000000 -0.20634002919 +2 13.910581694 0.33550437725 S 1 - 1 4.7967971407 1.0000000 +1 4.7967971407 1.0000000 S 1 - 1 1.1555425594 1.0000000 +1 1.1555425594 1.0000000 S 1 - 1 0.52455741182 1.0000000 +1 0.52455741182 1.0000000 S 1 - 1 0.10734572646 1.0000000 +1 0.10734572646 1.0000000 S 1 - 1 0.39432760192E-01 1.0000000 +1 0.39432760192E-01 1.0000000 P 4 - 1 11.187208671 0.53225073263E-01 - 2 6.2477688734 -0.22731662050 - 3 1.6279472859 0.47869486056 - 4 0.79326493538 0.50213311567 +1 11.187208671 0.53225073263E-01 +2 6.2477688734 -0.22731662050 +3 1.6279472859 0.47869486056 +4 0.79326493538 0.50213311567 P 1 - 1 0.36707276865 1.0000000 +1 0.36707276865 1.0000000 P 1 - 1 0.11500000000 1.0000000 +1 0.11500000000 1.0000000 P 1 - 1 0.37000000000E-01 1.0000000 +1 0.37000000000E-01 1.0000000 D 3 - 1 5.7341846619 -0.35266111560E-01 - 2 2.2483686294 0.21802502222 - 3 0.98376978359 0.44709565013 +1 5.7341846619 -0.35266111560E-01 +2 2.2483686294 0.21802502222 +3 0.98376978359 0.44709565013 D 1 - 1 0.40379445583 1.0000000 +1 0.40379445583 1.0000000 D 1 - 1 0.14978618173 1.0000000 +1 0.14978618173 1.0000000 F 1 - 1 1.7077900 1.0000000 +1 1.7077900 1.0000000 F 1 - 1 0.4844200 1.0000000 +1 0.4844200 1.0000000 G 1 - 1 1.0093000 1.0000000 +1 1.0093000 1.0000000 RHODIUM S 2 - 1 17.000000000 -0.16690803139 - 2 13.910581694 0.34235001652 +1 17.000000000 -0.16690803139 +2 13.910581694 0.34235001652 S 1 - 1 5.2481265288 1.0000000 +1 5.2481265288 1.0000000 S 1 - 1 1.2262575928 1.0000000 +1 1.2262575928 1.0000000 S 1 - 1 0.53930216349 1.0000000 +1 0.53930216349 1.0000000 S 1 - 1 0.10130730377 1.0000000 +1 0.10130730377 1.0000000 S 1 - 1 0.37124139005E-01 1.0000000 +1 0.37124139005E-01 1.0000000 P 4 - 1 11.767103631 0.59494859388E-01 - 2 6.7485133083 -0.23735853477 - 3 1.7502679834 0.49019334303 - 4 0.84321166133 0.50623933751 +1 11.767103631 0.59494859388E-01 +2 6.7485133083 -0.23735853477 +3 1.7502679834 0.49019334303 +4 0.84321166133 0.50623933751 P 1 - 1 0.38295544759 1.0000000 +1 0.38295544759 1.0000000 P 1 - 1 0.11500000000 1.0000000 +1 0.11500000000 1.0000000 P 1 - 1 0.37000000000E-01 1.0000000 +1 0.37000000000E-01 1.0000000 D 4 - 1 19.857830136 0.66960778187E-02 - 2 10.061378139 -0.21981738213E-01 - 3 2.2619546477 0.37918706236 - 4 0.97098845035 0.67289976592 +1 19.857830136 0.66960778187E-02 +2 10.061378139 -0.21981738213E-01 +3 2.2619546477 0.37918706236 +4 0.97098845035 0.67289976592 D 1 - 1 0.38391195297 1.0000000 +1 0.38391195297 1.0000000 D 1 - 1 0.13537026904 1.0000000 +1 0.13537026904 1.0000000 F 1 - 1 1.9750700 1.0000000 +1 1.9750700 1.0000000 F 1 - 1 0.5600900 1.0000000 +1 0.5600900 1.0000000 G 1 - 1 1.1935000 1.0000000 +1 1.1935000 1.0000000 PALLADIUM S 2 - 1 18.000000000 -0.16605388598 - 2 14.662134308 0.34899955055 +1 18.000000000 -0.16605388598 +2 14.662134308 0.34899955055 S 1 - 1 5.6388709265 1.0000000 +1 5.6388709265 1.0000000 S 1 - 1 1.3198953252 1.0000000 +1 1.3198953252 1.0000000 S 1 - 1 0.57817908509 1.0000000 +1 0.57817908509 1.0000000 S 1 - 1 0.10352166239 1.0000000 +1 0.10352166239 1.0000000 S 1 - 1 0.37548442674E-01 1.0000000 +1 0.37548442674E-01 1.0000000 P 4 - 1 12.552899300 0.61728998206E-01 - 2 7.2444496380 -0.24178626753 - 3 1.8905941078 0.49453200915 - 4 0.90737168760 0.50454362626 +1 12.552899300 0.61728998206E-01 +2 7.2444496380 -0.24178626753 +3 1.8905941078 0.49453200915 +4 0.90737168760 0.50454362626 P 1 - 1 0.40877210813 1.0000000 +1 0.40877210813 1.0000000 P 1 - 1 0.11500000000 1.0000000 +1 0.11500000000 1.0000000 P 1 - 1 0.37000000000E-01 1.0000000 +1 0.37000000000E-01 1.0000000 D 4 - 1 22.357457575 0.39559479546E-02 - 2 10.682526382 -0.14039011601E-01 - 3 2.4858232550 0.24219476776 - 4 1.0735333903 0.42580283281 +1 22.357457575 0.39559479546E-02 +2 10.682526382 -0.14039011601E-01 +3 2.4858232550 0.24219476776 +4 1.0735333903 0.42580283281 D 1 - 1 0.42613842853 1.0000000 +1 0.42613842853 1.0000000 D 1 - 1 0.15046355385 1.0000000 +1 0.15046355385 1.0000000 F 1 - 1 2.2424600 1.0000000 +1 2.2424600 1.0000000 F 1 - 1 0.6357500 1.0000000 +1 0.6357500 1.0000000 G 1 - 1 1.3777000 1.0000000 +1 1.3777000 1.0000000 SILVER S 2 - 1 19.000000000 -0.16600104141 - 2 15.428199933 0.35665095918 +1 19.000000000 -0.16600104141 +2 15.428199933 0.35665095918 S 1 - 1 6.0553507268 1.0000000 +1 6.0553507268 1.0000000 S 1 - 1 1.4162368935 1.0000000 +1 1.4162368935 1.0000000 S 1 - 1 0.61758635858 1.0000000 +1 0.61758635858 1.0000000 S 1 - 1 0.10474197431 1.0000000 +1 0.10474197431 1.0000000 S 1 - 1 0.37685106264E-01 1.0000000 +1 0.37685106264E-01 1.0000000 P 4 - 1 13.188180180 0.66928737147E-01 - 2 7.7952789138 -0.24735235409 - 3 2.0351571912 0.49154280216 - 4 0.98093914842 0.49741609006 +1 13.188180180 0.66928737147E-01 +2 7.7952789138 -0.24735235409 +3 2.0351571912 0.49154280216 +4 0.98093914842 0.49741609006 P 1 - 1 0.44451179958 1.0000000 +1 0.44451179958 1.0000000 P 1 - 1 0.13000000000 1.0000000 +1 0.13000000000 1.0000000 P 1 - 1 0.41200000000E-01 1.0000000 +1 0.41200000000E-01 1.0000000 D 4 - 1 25.784397351 0.35645063082E-02 - 2 11.396636755 -0.12984262784E-01 - 3 2.7345581361 0.24108826548 - 4 1.1873583605 0.42412330744 +1 25.784397351 0.35645063082E-02 +2 11.396636755 -0.12984262784E-01 +3 2.7345581361 0.24108826548 +4 1.1873583605 0.42412330744 D 1 - 1 0.47316910566 1.0000000 +1 0.47316910566 1.0000000 D 1 - 1 0.16746017986 1.0000000 +1 0.16746017986 1.0000000 F 1 - 1 2.5100300 1.0000000 +1 2.5100300 1.0000000 F 1 - 1 0.7114200 1.0000000 +1 0.7114200 1.0000000 G 1 - 1 1.5619000 1.0000000 +1 1.5619000 1.0000000 CADMIUM S 2 - 1 20.000000000 -0.17401196927 - 2 16.309051661 0.37137277194 +1 20.000000000 -0.17401196927 +2 16.309051661 0.37137277194 S 1 - 1 6.4512709901 1.0000000 +1 6.4512709901 1.0000000 S 1 - 1 1.5350047390 1.0000000 +1 1.5350047390 1.0000000 S 1 - 1 0.68983631523 1.0000000 +1 0.68983631523 1.0000000 S 1 - 1 0.13475720977 1.0000000 +1 0.13475720977 1.0000000 S 1 - 1 0.47416874527E-01 1.0000000 +1 0.47416874527E-01 1.0000000 P 4 - 1 14.000681404 0.69333062793E-01 - 2 8.3094019872 -0.25420103681 - 3 2.2020058122 0.49200980368 - 4 1.0779246137 0.49702118131 +1 14.000681404 0.69333062793E-01 +2 8.3094019872 -0.25420103681 +3 2.2020058122 0.49200980368 +4 1.0779246137 0.49702118131 P 1 - 1 0.50111879846 1.0000000 +1 0.50111879846 1.0000000 P 1 - 1 0.16000000000 1.0000000 +1 0.16000000000 1.0000000 P 1 - 1 0.51600000000E-01 1.0000000 +1 0.51600000000E-01 1.0000000 D 4 - 1 30.380789793 0.32545123835E-02 - 2 11.474551578 -0.14212074843E-01 - 3 3.0507394903 0.24961756436 - 4 1.3622028524 0.44905635176 +1 30.380789793 0.32545123835E-02 +2 11.474551578 -0.14212074843E-01 +3 3.0507394903 0.24961756436 +4 1.3622028524 0.44905635176 D 1 - 1 0.56399409888 1.0000000 +1 0.56399409888 1.0000000 D 1 - 1 0.20916686535 1.0000000 +1 0.20916686535 1.0000000 F 1 - 1 2.8400100 1.0000000 +1 2.8400100 1.0000000 F 1 - 1 0.8204800 1.0000000 +1 0.8204800 1.0000000 G 1 - 1 1.7896000 1.0000000 +1 1.7896000 1.0000000 INDIUM S 4 - 1 847.79276774 0.12432052471E-03 - 2 72.041054824 0.23600367607E-02 - 3 41.061316522 -0.85588299453E-02 - 4 12.407609713 0.62952032489 +1 847.79276774 0.12432052471E-03 +2 72.041054824 0.23600367607E-02 +3 41.061316522 -0.85588299453E-02 +4 12.407609713 0.62952032489 S 2 - 1 11.640316941 1.5543429200 - 2 6.3695642727 0.67492488361 +1 11.640316941 1.5543429200 +2 6.3695642727 0.67492488361 S 1 - 1 1.7063236353 1.0000000 +1 1.7063236353 1.0000000 S 1 - 1 0.78666967936 1.0000000 +1 0.78666967936 1.0000000 S 1 - 1 0.16965196873 1.0000000 +1 0.16965196873 1.0000000 S 1 - 1 0.62074858667E-01 1.0000000 +1 0.62074858667E-01 1.0000000 P 3 - 1 268.28136685 0.11542193636E-03 - 2 14.781553782 0.77779830292E-01 - 3 8.8041476194 -0.28332389472 +1 268.28136685 0.11542193636E-03 +2 14.781553782 0.77779830292E-01 +3 8.8041476194 -0.28332389472 P 3 - 1 2.3717277227 0.47896111744 - 2 1.1927065422 0.48293819961 - 3 0.58352812041 0.16843883728 +1 2.3717277227 0.47896111744 +2 1.1927065422 0.48293819961 +3 0.58352812041 0.16843883728 P 1 - 1 0.23280968310 1.0000000 +1 0.23280968310 1.0000000 P 1 - 1 0.88674065208E-01 1.0000000 +1 0.88674065208E-01 1.0000000 P 1 - 1 0.33598828267E-01 1.0000000 +1 0.33598828267E-01 1.0000000 D 6 - 1 94.282575063 0.43652729696E-03 - 2 19.716431102 0.63918753088 - 3 19.600106824 -0.64663115577 - 4 3.5643186737 0.21187579614 - 5 1.7017801400 0.42129321741 - 6 0.76456615531 0.38418127707 +1 94.282575063 0.43652729696E-03 +2 19.716431102 0.63918753088 +3 19.600106824 -0.64663115577 +4 3.5643186737 0.21187579614 +5 1.7017801400 0.42129321741 +6 0.76456615531 0.38418127707 D 1 - 1 0.31826765584 1.0000000 +1 0.31826765584 1.0000000 D 1 - 1 0.10000000000 1.0000000 +1 0.10000000000 1.0000000 F 1 - 1 0.26415991 1.0000000 +1 0.9000000 1.0000000 F 1 - 1 0.9000000 1.0000000 +1 0.26415991 1.0000000 TIN S 4 - 1 1577.0715931 0.17042767713E-03 - 2 235.26601078 0.81467057272E-03 - 3 38.206330645 -0.39057904293E-02 - 4 13.097031765 0.53245922343 +1 1577.0715931 0.17042767713E-03 +2 235.26601078 0.81467057272E-03 +3 38.206330645 -0.39057904293E-02 +4 13.097031765 0.53245922343 S 2 - 1 11.681492759 1.5435287275 - 2 5.9647604361 0.76421510041 +1 11.681492759 1.5435287275 +2 5.9647604361 0.76421510041 S 1 - 1 1.8891070740 1.0000000 +1 1.8891070740 1.0000000 S 1 - 1 0.88514080630 1.0000000 +1 0.88514080630 1.0000000 S 1 - 1 0.20500105152 1.0000000 +1 0.20500105152 1.0000000 S 1 - 1 0.76748551032E-01 1.0000000 +1 0.76748551032E-01 1.0000000 P 3 - 1 221.55767496 0.31125177983E-03 - 2 21.084021433 0.31108097016E-01 - 3 8.7600138521 -0.27571560918 +1 221.55767496 0.31125177983E-03 +2 21.084021433 0.31108097016E-01 +3 8.7600138521 -0.27571560918 P 3 - 1 2.5912909722 0.45912328666 - 2 1.3426801157 0.49682867217 - 3 0.67732735829 0.18962377821 +1 2.5912909722 0.45912328666 +2 1.3426801157 0.49682867217 +3 0.67732735829 0.18962377821 P 1 - 1 0.29418756752 1.0000000 +1 0.29418756752 1.0000000 P 1 - 1 0.11863762052 1.0000000 +1 0.11863762052 1.0000000 P 1 - 1 0.46215750632E-01 1.0000000 +1 0.46215750632E-01 1.0000000 D 6 - 1 108.33210154 0.46561853277E-03 - 2 23.703936630 0.54063163067E-01 - 3 22.339843906 -0.58928768877E-01 - 4 4.0874834028 0.19588500896 - 5 1.9737354146 0.42301799185 - 6 0.90158257692 0.39252716176 +1 108.33210154 0.46561853277E-03 +2 23.703936630 0.54063163067E-01 +3 22.339843906 -0.58928768877E-01 +4 4.0874834028 0.19588500896 +5 1.9737354146 0.42301799185 +6 0.90158257692 0.39252716176 D 1 - 1 0.38237153649 1.0000000 +1 0.38237153649 1.0000000 D 1 - 1 0.12000000000 1.0000000 +1 0.12000000000 1.0000000 F 1 - 1 0.2939284850 1.0000000 +1 1.0000000 1.0000000 F 1 - 1 1.0000000 1.0000000 +1 0.2939284850 1.0000000 ANTIMONY S 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-0.59791033012E-01 - 5 14.838199169 0.95943203263 +1 6213.2001650 0.17392073280E-03 +2 920.89640017 0.11933589842E-02 +3 199.28042708 0.36256556777E-02 +4 24.774233098 -0.59791033012E-01 +5 14.838199169 0.95943203263 S 2 - 1 12.278761954 0.75942429936 - 2 6.3807845532 0.35331689542 +1 12.278761954 0.75942429936 +2 6.3807845532 0.35331689542 S 1 - 1 2.2228405205 1.0000000 +1 2.2228405205 1.0000000 S 1 - 1 1.0776043442 1.0000000 +1 1.0776043442 1.0000000 S 1 - 1 0.28136649025 1.0000000 +1 0.28136649025 1.0000000 S 1 - 1 0.10781573341 1.0000000 +1 0.10781573341 1.0000000 P 3 - 1 204.29400852 0.40605406751E-03 - 2 18.208759358 0.60255451613E-01 - 3 9.9211024302 -0.27491671277 +1 204.29400852 0.40605406751E-03 +2 18.208759358 0.60255451613E-01 +3 9.9211024302 -0.27491671277 P 3 - 1 3.1441528685 0.43154849974 - 2 1.7220884031 0.55403079110 - 3 0.89098945714 0.24087311227 +1 3.1441528685 0.43154849974 +2 1.7220884031 0.55403079110 +3 0.89098945714 0.24087311227 P 1 - 1 0.39804719568 1.0000000 +1 0.39804719568 1.0000000 P 1 - 1 0.16538785242 1.0000000 +1 0.16538785242 1.0000000 P 1 - 1 0.65082695586E-01 1.0000000 +1 0.65082695586E-01 1.0000000 D 6 - 1 121.51055249 0.63490629024E-03 - 2 32.968794396 0.61811936324E-02 - 3 19.249862451 -0.88929825218E-02 - 4 4.7198407254 0.20159884764 - 5 2.3428061416 0.42976049013 - 6 1.1135379412 0.38247126751 +1 121.51055249 0.63490629024E-03 +2 32.968794396 0.61811936324E-02 +3 19.249862451 -0.88929825218E-02 +4 4.7198407254 0.20159884764 +5 2.3428061416 0.42976049013 +6 1.1135379412 0.38247126751 D 1 - 1 0.49200061510 1.0000000 +1 0.49200061510 1.0000000 D 1 - 1 0.16000000000 1.0000000 +1 0.16000000000 1.0000000 F 1 - 1 0.38255757 1.0000000 +1 1.8500000 1.0000000 F 1 - 1 1.8500000 1.0000000 +1 0.38255757 1.0000000 IODINE S 5 - 1 5899.5791533 0.24188269271E-03 - 2 898.54238765 0.15474041742E-02 - 3 200.37237912 0.42836684457E-02 - 4 31.418053840 -0.39417936275E-01 - 5 15.645987838 0.96086691992 +1 5899.5791533 0.24188269271E-03 +2 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0.45937816000 1.0000000 P 1 - 1 0.19116532928 1.0000000 +1 0.19116532928 1.0000000 P 1 - 1 0.74878813023E-01 1.0000000 +1 0.74878813023E-01 1.0000000 D 6 - 1 119.12671745 0.82596039573E-03 - 2 33.404240134 0.68377675770E-02 - 3 17.805918203 -0.10308158997E-01 - 4 4.8990510353 0.22670457658 - 5 2.4516753106 0.44180113937 - 6 1.1820693432 0.36775472225 +1 119.12671745 0.82596039573E-03 +2 33.404240134 0.68377675770E-02 +3 17.805918203 -0.10308158997E-01 +4 4.8990510353 0.22670457658 +5 2.4516753106 0.44180113937 +6 1.1820693432 0.36775472225 D 1 - 1 0.52923110068 1.0000000 +1 0.52923110068 1.0000000 D 1 - 1 0.17000000000 1.0000000 +1 0.17000000000 1.0000000 F 1 - 1 0.44141808 1.0000000 +1 2.1800000 1.0000000 F 1 - 1 2.1800000 1.0000000 +1 0.44141808 1.0000000 XENON S 5 - 1 6420.2481656 0.25092173886E-03 - 2 983.54530664 0.16251948178E-02 - 3 219.43881364 0.46037106451E-02 - 4 23.012587807 -0.14698707182 - 5 18.048324490 0.57524870348 +1 6420.2481656 0.25092173886E-03 +2 983.54530664 0.16251948178E-02 +3 219.43881364 0.46037106451E-02 +4 23.012587807 -0.14698707182 +5 18.048324490 0.57524870348 S 2 - 1 11.752550163 0.66038420156 - 2 6.2390917199 0.38470524721 +1 11.752550163 0.66038420156 +2 6.2390917199 0.38470524721 S 1 - 1 2.6257211320 1.0000000 +1 2.6257211320 1.0000000 S 1 - 1 1.2905042943 1.0000000 +1 1.2905042943 1.0000000 S 1 - 1 0.36204185060 1.0000000 +1 0.36204185060 1.0000000 S 1 - 1 0.14069888091 1.0000000 -P 3 - 1 193.81432545 0.95394802497E-03 - 2 21.725228086 0.57393353332E-01 - 3 9.8891605641 -0.27974266640 +1 0.14069888091 1.0000000 P 4 - 1 13.960683826 -0.50950157807E-01 - 2 4.0928947097 0.36669211800 - 3 2.2546815460 0.72619456861 - 4 1.1546596184 0.35555871740 +1 13.960683826 -0.50950157807E-01 +2 4.0928947097 0.36669211800 +3 2.2546815460 0.72619456861 +4 1.1546596184 0.35555871740 +P 3 +1 193.81432545 0.95394802497E-03 +2 21.725228086 0.57393353332E-01 +3 9.8891605641 -0.27974266640 P 1 - 1 0.52321923128 1.0000000 +1 0.52321923128 1.0000000 P 1 - 1 0.21945569800 1.0000000 +1 0.21945569800 1.0000000 P 1 - 1 0.86158996836E-01 1.0000000 +1 0.86158996836E-01 1.0000000 D 6 - 1 135.60300038 0.81873543290E-03 - 2 38.727062692 0.60897654151E-02 - 3 15.377328089 -0.92782985596E-02 - 4 5.2602537686 0.22890785589 - 5 2.6590627424 0.44434407051 - 6 1.2938205124 0.36029482992 +1 135.60300038 0.81873543290E-03 +2 38.727062692 0.60897654151E-02 +3 15.377328089 -0.92782985596E-02 +4 5.2602537686 0.22890785589 +5 2.6590627424 0.44434407051 +6 1.2938205124 0.36029482992 D 1 - 1 0.58050830139 1.0000000 +1 0.58050830139 1.0000000 D 1 - 1 0.18000000000 1.0000000 +1 0.18000000000 1.0000000 F 1 - 1 0.49652793 1.0000000 +1 2.5000000 1.0000000 F 1 - 1 2.5000000 1.0000000 +1 0.49652793 1.0000000 CESIUM S 3 - 1 5.8778113443 0.12859994983 - 2 4.3631538286 -0.34632569725 - 3 1.8048475155 0.69930637051 +1 5.8778113443 0.12859994983 +2 4.3631538286 -0.34632569725 +3 1.8048475155 0.69930637051 S 1 - 1 0.37485237136 1.0000000 +1 0.37485237136 1.0000000 S 1 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1.7746496789 0.31746282317 - 4 0.79960541055 0.46795192483 +1 9.5524098656 0.40145559502E-01 +2 7.2698886937 -0.93690906606E-01 +3 1.7746496789 0.31746282317 +4 0.79960541055 0.46795192483 D 1 - 1 0.33252279372 1.0000000 +1 0.33252279372 1.0000000 D 1 - 1 0.12445133105 1.0000000 +1 0.12445133105 1.0000000 F 1 - 1 1.4246900 1.0000000 +1 1.4246900 1.0000000 F 1 - 1 0.4683400 1.0000000 +1 0.4683400 1.0000000 G 1 - 1 1.1469000 1.0000000 +1 1.1469000 1.0000000 MERCURY S 3 - 1 48.013786990 0.58008164912E-02 - 2 21.239875095 -0.17328165235 - 3 15.876100879 0.36416685034 +1 48.013786990 0.58008164912E-02 +2 21.239875095 -0.17328165235 +3 15.876100879 0.36416685034 S 1 - 1 5.5180531820 1.0000000 +1 5.5180531820 1.0000000 S 1 - 1 1.5099145479 1.0000000 +1 1.5099145479 1.0000000 S 1 - 1 0.70683482159 1.0000000 +1 0.70683482159 1.0000000 S 1 - 1 0.16266265576 1.0000000 +1 0.16266265576 1.0000000 S 1 - 1 0.56960589112E-01 1.0000000 +1 0.56960589112E-01 1.0000000 P 4 - 1 17.500000000 -0.86457187331E-01 - 2 15.252594855 0.15327318234 - 3 6.4404715169 -0.30274955249 - 4 1.8180159920 0.54361285026 +1 17.500000000 -0.86457187331E-01 +2 15.252594855 0.15327318234 +3 6.4404715169 -0.30274955249 +4 1.8180159920 0.54361285026 P 1 - 1 0.90067981801 1.0000000 +1 0.90067981801 1.0000000 P 1 - 1 0.41304540122 1.0000000 +1 0.41304540122 1.0000000 P 1 - 1 0.11845702655 1.0000000 +1 0.11845702655 1.0000000 P 1 - 1 0.36087619349E-01 1.0000000 +1 0.36087619349E-01 1.0000000 D 4 - 1 10.028197701 0.39922353165E-01 - 2 7.5920661493 -0.94774230522E-01 - 3 1.9144256118 0.31164157463 - 4 0.88641552102 0.45567078406 +1 10.028197701 0.39922353165E-01 +2 7.5920661493 -0.94774230522E-01 +3 1.9144256118 0.31164157463 +4 0.88641552102 0.45567078406 D 1 - 1 0.38154235320 1.0000000 +1 0.38154235320 1.0000000 D 1 - 1 0.14880740086 1.0000000 +1 0.14880740086 1.0000000 F 1 - 1 1.5521700 1.0000000 +1 1.5521700 1.0000000 F 1 - 1 0.5243100 1.0000000 +1 0.5243100 1.0000000 G 1 - 1 1.2895000 1.0000000 +1 1.2895000 1.0000000 THALLIUM S 4 - 1 729.65038145 0.13672829828E-03 - 2 46.665548707 0.60443439951E-02 - 3 20.970448726 -0.20022066697 - 4 14.149588677 0.40801678488 +1 729.65038145 0.13672829828E-03 +2 46.665548707 0.60443439951E-02 +3 20.970448726 -0.20022066697 +4 14.149588677 0.40801678488 S 2 - 1 20.730134285 -0.71861135918E-01 - 2 6.1527631309 0.98057508445 +1 20.730134285 -0.71861135918E-01 +2 6.1527631309 0.98057508445 S 1 - 1 1.5757324480 1.0000000 +1 1.5757324480 1.0000000 S 1 - 1 0.74980169458 1.0000000 +1 0.74980169458 1.0000000 S 1 - 1 0.19536816194 1.0000000 +1 0.19536816194 1.0000000 S 1 - 1 0.70878767298E-01 1.0000000 +1 0.70878767298E-01 1.0000000 P 3 - 1 15.383852616 0.61717949180 - 2 14.814929544 -0.72859235151 - 3 6.7261253658 0.40438195364 +1 15.383852616 0.61717949180 +2 14.814929544 -0.72859235151 +3 6.7261253658 0.40438195364 P 3 - 1 1.9626182149 0.43157661160 - 2 1.0331857851 0.39230403853 - 3 0.53837445996 0.14007406820 +1 1.9626182149 0.43157661160 +2 1.0331857851 0.39230403853 +3 0.53837445996 0.14007406820 P 1 - 1 0.24446611676 1.0000000 +1 0.24446611676 1.0000000 P 1 - 1 0.90785377260E-01 1.0000000 +1 0.90785377260E-01 1.0000000 P 1 - 1 0.33401321498E-01 1.0000000 +1 0.33401321498E-01 1.0000000 D 6 - 1 57.606819928 0.16054811114E-03 - 2 9.7368866667 0.24456562496E-01 - 3 6.9256201679 -0.69914775031E-01 - 4 2.1396230731 0.19496269490 - 5 1.0836187110 0.29731629705 - 6 0.52356298209 0.23728708102 +1 57.606819928 0.16054811114E-03 +2 9.7368866667 0.24456562496E-01 +3 6.9256201679 -0.69914775031E-01 +4 2.1396230731 0.19496269490 +5 1.0836187110 0.29731629705 +6 0.52356298209 0.23728708102 D 1 - 1 0.23842309375 1.0000000 +1 0.23842309375 1.0000000 D 1 - 1 0.95000000000E-01 1.0000000 +1 0.95000000000E-01 1.0000000 F 1 - 1 0.2843500 1.0000000 +1 0.9500000 1.0000000 F 1 - 1 0.9500000 1.0000000 +1 0.2843500 1.0000000 LEAD S 4 - 1 591.61124370 0.22126521076E-03 - 2 46.757232559 0.56961959130E-02 - 3 20.746462696 -0.21374063831 - 4 14.610796419 0.40502620616 +1 591.61124370 0.22126521076E-03 +2 46.757232559 0.56961959130E-02 +3 20.746462696 -0.21374063831 +4 14.610796419 0.40502620616 S 2 - 1 20.222637612 -0.83541883299E-01 - 2 6.4767324865 0.97910892388 +1 20.222637612 -0.83541883299E-01 +2 6.4767324865 0.97910892388 S 1 - 1 1.6600600927 1.0000000 +1 1.6600600927 1.0000000 S 1 - 1 0.80431655001 1.0000000 +1 0.80431655001 1.0000000 S 1 - 1 0.22627039020 1.0000000 +1 0.22627039020 1.0000000 S 1 - 1 0.84014530665E-01 1.0000000 +1 0.84014530665E-01 1.0000000 P 3 - 1 15.189102118 0.61952303583 - 2 14.693144415 -0.72498497086 - 3 6.8705890048 0.37680007984 +1 15.189102118 0.61952303583 +2 14.693144415 -0.72498497086 +3 6.8705890048 0.37680007984 P 3 - 1 2.2021426123 0.40196284806 - 2 1.2209125119 0.46058131862 - 3 0.63367559815 0.19367655397 +1 2.2021426123 0.40196284806 +2 1.2209125119 0.46058131862 +3 0.63367559815 0.19367655397 P 1 - 1 0.28202837058 1.0000000 +1 0.28202837058 1.0000000 P 1 - 1 0.11333375666 1.0000000 +1 0.11333375666 1.0000000 P 1 - 1 0.43948707430E-01 1.0000000 +1 0.43948707430E-01 1.0000000 D 6 - 1 61.315369628 0.33870800787E-03 - 2 12.372195840 0.13788683942E-01 - 3 6.9254944983 -0.75979608103E-01 - 4 2.3319539939 0.28113784298 - 5 1.2108730003 0.44474512269 - 6 0.60090478506 0.35326874351 +1 61.315369628 0.33870800787E-03 +2 12.372195840 0.13788683942E-01 +3 6.9254944983 -0.75979608103E-01 +4 2.3319539939 0.28113784298 +5 1.2108730003 0.44474512269 +6 0.60090478506 0.35326874351 D 1 - 1 0.28135869813 1.0000000 +1 0.28135869813 1.0000000 D 1 - 1 0.11500000000 1.0000000 +1 0.11500000000 1.0000000 F 1 - 1 0.2896200 1.0000000 +1 1.0000000 1.0000000 F 1 - 1 1.0000000 1.0000000 +1 0.2896200 1.0000000 BISMUTH S 4 - 1 716.41435310 0.31254307133E-03 - 2 83.806059047 0.17624768946E-02 - 3 21.116962853 -0.21910983437 - 4 15.491448187 0.40411224931 +1 716.41435310 0.31254307133E-03 +2 83.806059047 0.17624768946E-02 +3 21.116962853 -0.21910983437 +4 15.491448187 0.40411224931 S 2 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0.10746152442E-01 - 3 7.0654519000 -0.71947646845E-01 - 4 2.5252144035 0.26195974989 - 5 1.3419585000 0.42594750000 - 6 0.68340941000 0.33680325627 +1 66.404481948 0.38102878348E-03 +2 13.858426961 0.10746152442E-01 +3 7.0654519000 -0.71947646845E-01 +4 2.5252144035 0.26195974989 +5 1.3419585000 0.42594750000 +6 0.68340941000 0.33680325627 D 1 - 1 0.32934755420 1.0000000 +1 0.32934755420 1.0000000 D 1 - 1 0.14000000000 1.0000000 +1 0.14000000000 1.0000000 F 1 - 1 0.3127100 1.0000000 +1 1.0500000 1.0000000 F 1 - 1 1.0500000 1.0000000 +1 0.3127100 1.0000000 POLONIUM S 5 - 1 6744.8211765 0.76891556363E-04 - 2 744.41892532 0.71284827354E-03 - 3 131.04029309 0.22057583958E-02 - 4 19.662021030 -0.64364713744 - 5 16.623025609 0.91997150546 +1 6744.8211765 0.76891556363E-04 +2 744.41892532 0.71284827354E-03 +3 131.04029309 0.22057583958E-02 +4 19.662021030 -0.64364713744 +5 16.623025609 0.91997150546 S 2 - 1 23.094002965 -0.70404410177E-01 - 2 6.9707398381 0.97886540086 +1 23.094002965 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0.96473566747 S 1 - 1 1.9496199739 1.0000000 +1 1.9496199739 1.0000000 S 1 - 1 0.99226695236 1.0000000 +1 0.99226695236 1.0000000 S 1 - 1 0.31957178881 1.0000000 +1 0.31957178881 1.0000000 S 1 - 1 0.12342539809 1.0000000 -P 3 - 1 216.81518928 0.16975297090E-03 - 2 10.592298115 0.22683755793 - 3 7.4596585430 -0.47336848377 +1 0.12342539809 1.0000000 P 4 - 1 8.9484156471 -0.15012953475 - 2 5.9694592464 0.27048141788 - 3 2.1099088209 0.63671217722 - 4 1.0236370373 0.38057472615 +1 8.9484156471 -0.15012953475 +2 5.9694592464 0.27048141788 +3 2.1099088209 0.63671217722 +4 1.0236370373 0.38057472615 +P 3 +1 216.81518928 0.16975297090E-03 +2 10.592298115 0.22683755793 +3 7.4596585430 -0.47336848377 P 1 - 1 0.42186356565 1.0000000 +1 0.42186356565 1.0000000 P 1 - 1 0.17757132268 1.0000000 +1 0.17757132268 1.0000000 P 1 - 1 0.69670886939E-01 1.0000000 +1 0.69670886939E-01 1.0000000 D 6 - 1 70.619633393 0.59974022914E-03 - 2 16.212096478 0.93445952839E-02 - 3 7.3607401479 -0.70748413897E-01 - 4 2.9309052592 0.24037366077 - 5 1.6085414823 0.41841372624 - 6 0.84194162715 0.32832651044 +1 70.619633393 0.59974022914E-03 +2 16.212096478 0.93445952839E-02 +3 7.3607401479 -0.70748413897E-01 +4 2.9309052592 0.24037366077 +5 1.6085414823 0.41841372624 +6 0.84194162715 0.32832651044 D 1 - 1 0.41335677957 1.0000000 +1 0.41335677957 1.0000000 D 1 - 1 0.17400000000 1.0000000 +1 0.17400000000 1.0000000 F 1 - 1 0.3740800 1.0000000 +1 1.8000000 1.0000000 F 1 - 1 1.8000000 1.0000000 +1 0.3740800 1.0000000 RADON S 5 - 1 5187.7442468 0.16097034848E-03 - 2 768.14491207 0.10508214789E-02 - 3 159.35182065 0.27375438093E-02 - 4 21.863432724 -0.55045904905 - 5 18.388689978 0.78321373922 +1 5187.7442468 0.16097034848E-03 +2 768.14491207 0.10508214789E-02 +3 159.35182065 0.27375438093E-02 +4 21.863432724 -0.55045904905 +5 18.388689978 0.78321373922 S 2 - 1 24.816226448 -0.82636797204E-01 - 2 7.2923301677 1.0926256000 +1 24.816226448 -0.82636797204E-01 +2 7.2923301677 1.0926256000 S 1 - 1 2.0850437166 1.0000000 +1 2.0850437166 1.0000000 S 1 - 1 1.0915245945 1.0000000 +1 1.0915245945 1.0000000 S 1 - 1 0.34915708428 1.0000000 +1 0.34915708428 1.0000000 S 1 - 1 0.13648422952 1.0000000 -P 3 - 1 194.68918723 0.26265814046E-03 - 2 11.210013525 0.19952302621 - 3 7.5298316489 -0.45994479561 +1 0.13648422952 1.0000000 P 4 - 1 9.0845000304 -0.23093917426 - 2 6.2631489717 0.39747614192 - 3 2.2545193734 0.83026693838 - 4 1.1180666918 0.51467013112 +1 9.0845000304 -0.23093917426 +2 6.2631489717 0.39747614192 +3 2.2545193734 0.83026693838 +4 1.1180666918 0.51467013112 +P 3 +1 194.68918723 0.26265814046E-03 +2 11.210013525 0.19952302621 +3 7.5298316489 -0.45994479561 P 1 - 1 0.47444492594 1.0000000 +1 0.47444492594 1.0000000 P 1 - 1 0.20172354616 1.0000000 +1 0.20172354616 1.0000000 P 1 - 1 0.79503144392E-01 1.0000000 +1 0.79503144392E-01 1.0000000 D 6 - 1 75.302723665 0.73590238429E-03 - 2 17.965913830 0.89490827389E-02 - 3 7.3741298033 -0.76641663693E-01 - 4 3.2296258578 0.22975404602 - 5 1.7937840508 0.43991495311 - 6 0.94633319732 0.35259395198 +1 75.302723665 0.73590238429E-03 +2 17.965913830 0.89490827389E-02 +3 7.3741298033 -0.76641663693E-01 +4 3.2296258578 0.22975404602 +5 1.7937840508 0.43991495311 +6 0.94633319732 0.35259395198 D 1 - 1 0.46860482223 1.0000000 +1 0.46860482223 1.0000000 D 1 - 1 0.20000000000 1.0000000 +1 0.20000000000 1.0000000 F 1 - 1 0.4180600 1.0000000 +1 2.1000000 1.0000000 F 1 - 1 2.1000000 1.0000000 - +1 0.4180600 1.0000000 +$END +$ECP +RB-ECP GEN 28 3 +1 ----- f-ul potential ----- + -12.3169000 2 3.8431140 +3 ----- s-f potential ----- + 89.5001980 2 5.0365510 + 0.4937610 2 1.9708490 + 12.3169000 2 3.8431140 +3 ----- p-f potential ----- + 58.5689740 2 4.2583410 + 0.4317910 2 1.4707090 + 12.3169000 2 3.8431140 +3 ----- d-f potential ----- + 26.2248980 2 3.0231270 + 0.9628390 2 0.6503830 + 12.3169000 2 3.8431140 +SR-ECP GEN 28 3 +1 ----- f-ul potential ----- + -15.8059920 2 4.6339750 +3 ----- s-f potential ----- + 135.4794300 2 7.4000740 + 17.5344630 2 3.6063790 + 15.8059920 2 4.6339750 +3 ----- p-f potential ----- + 88.3597090 2 6.4848680 + 15.3943720 2 3.2880530 + 15.8059920 2 4.6339750 +3 ----- d-f potential ----- + 29.8889870 2 4.6228410 + 6.6594140 2 2.2469040 + 15.8059920 2 4.6339750 +Y-ECP GEN 28 3 +2 ----- f-ul potential ----- + -19.12219811 2 6.5842120 + -2.43637543 2 3.2921060 +4 ----- s-f potential ----- + 135.15384412 2 7.4880494 + 15.55244130 2 3.7440247 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- p-f potential ----- + 87.78499167 2 6.4453772 + 11.56406599 2 3.2226886 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- d-f potential ----- + 29.70100072 2 4.6584472 + 5.53996847 2 2.3292236 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +ZR-ECP GEN 28 3 +2 ----- f-ul potential ----- + -21.09377605 2 7.5400000 + -3.08069427 2 3.7700000 +4 ----- s-f potential ----- + 150.26759106 2 8.2000000 + 18.97621650 2 4.0897278 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- p-f potential ----- + 99.62212372 2 7.1100000 + 14.16873329 2 3.5967980 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- d-f potential ----- + 35.04512355 2 5.3500000 + 6.11125948 2 2.4918215 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +NB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -22.92954996 2 8.4900000 + -3.66630986 2 4.2500000 +4 ----- s-f potential ----- + 165.17914349 2 8.9000000 + 21.99297437 2 4.4300000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- p-f potential ----- + 111.79441445 2 7.7700000 + 16.63348326 2 3.9600000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- d-f potential ----- + 38.11224880 2 6.0500000 + 8.03916727 2 2.8400000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +MO-ECP GEN 28 3 +2 ----- f-ul potential ----- + -24.80517707 2 9.4500000 + -4.15378155 2 4.7200000 +4 ----- s-f potential ----- + 180.10310850 2 9.7145938 + 24.99722791 2 4.6805004 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- p-f potential ----- + 123.77275231 2 8.1421366 + 19.53022800 2 4.6259863 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- d-f potential ----- + 48.37502229 2 6.6184148 + 8.89205274 2 3.2487516 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +TC-ECP GEN 28 3 +2 ----- f-ul potential ----- + -26.56244747 2 10.4000000 + -4.58568054 2 5.2000000 +4 ----- s-f potential ----- + 195.15916591 2 10.4223462 + 28.09260333 2 5.0365160 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- p-f potential ----- + 135.28456622 2 8.9504494 + 21.80650430 2 4.8544394 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- d-f potential ----- + 54.32972942 2 6.9456968 + 11.15506795 2 3.9705849 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +RU-ECP GEN 28 3 +2 ----- f-ul potential ----- + -28.34061627 2 11.3600000 + -4.94462923 2 5.6800000 +4 ----- s-f potential ----- + 209.82297122 2 11.1052693 + 30.65472642 2 5.4147454 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- p-f potential ----- + 146.33618228 2 9.7712707 + 24.12787723 2 5.0739908 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- d-f potential ----- + 67.51589667 2 7.6714231 + 9.87010415 2 4.1365647 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +RH-ECP GEN 28 3 +2 ----- f-ul potential ----- + -30.09345572 2 12.3100000 + -5.21848192 2 6.1600000 +4 ----- s-f potential ----- + 225.34775353 2 11.7200000 + 32.82318898 2 5.8200000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- p-f potential ----- + 158.70941159 2 10.4200000 + 26.44410049 2 5.4500000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- d-f potential ----- + 62.75862572 2 8.8200000 + 10.97871947 2 3.8700000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +PD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -31.92955431 2 13.2700000 + -5.39821694 2 6.6300000 +4 ----- s-f potential ----- + 240.22904033 2 12.4300000 + 35.17194347 2 6.1707594 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- p-f potential ----- + 170.41727605 2 11.0800000 + 28.47213287 2 5.8295541 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- d-f potential ----- + 69.01384488 2 9.5100000 + 11.75086158 2 4.1397811 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +AG-ECP GEN 28 3 +2 ----- f-ul potential ----- + -33.68992012 2 14.2200000 + -5.53112021 2 7.1100000 +4 ----- s-f potential ----- + 255.13936452 2 13.1300000 + 36.86612154 2 6.5100000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- p-f potential ----- + 182.18186871 2 11.7400000 + 30.35775148 2 6.2000000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- d-f potential ----- + 73.71926087 2 10.2100000 + 12.50211712 2 4.3800000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +CD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -35.47662555 2 15.1847957 + -5.61767685 2 7.5923978 +4 ----- s-f potential ----- + 270.00948324 2 13.8358689 + 38.76730798 2 6.8572704 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- p-f potential ----- + 193.82962939 2 12.4049710 + 31.89652523 2 6.5677995 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- d-f potential ----- + 79.19364700 2 10.8969253 + 13.23082674 2 4.6411649 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +IN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -13.72807800 2 12.53905600 + -18.20686600 2 12.55256100 +4 ----- s-f potential ----- + 281.12235000 2 15.39282200 + 61.90147000 2 8.05586400 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- p-f potential ----- + 67.46215400 2 13.92867200 + 134.94925000 2 13.34723400 + 14.74614000 2 7.61413200 + 29.63926200 2 7.31836500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- d-f potential ----- + 35.49325400 2 14.03471500 + 53.17877300 2 14.51161600 + 9.17728100 2 5.55055000 + 12.39241000 2 5.05941500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +SN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -12.57633300 2 12.28234800 + -16.59594400 2 12.27215000 +4 ----- s-f potential ----- + 279.98868200 2 17.42041400 + 62.37781000 2 7.63115500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- p-f potential ----- + 66.16252300 2 16.13102400 + 132.17439600 2 15.62807700 + 16.33941700 2 7.32560800 + 32.48895900 2 6.94251900 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- d-f potential ----- + 36.38744100 2 15.51497600 + 54.50784100 2 15.18816000 + 8.69682300 2 5.45602400 + 12.84020800 2 5.36310500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +SB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.36680100 2 14.44497800 + -20.29613800 2 14.44929500 +4 ----- s-f potential ----- + 281.07158100 2 16.33086500 + 61.71660400 2 8.55654200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- p-f potential ----- + 67.45738000 2 14.47033700 + 134.93350300 2 13.81619400 + 14.71634400 2 8.42492400 + 29.51851200 2 8.09272800 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- d-f potential ----- + 35.44781500 2 14.88633100 + 53.14346600 2 15.14631900 + 9.17922300 2 5.90826700 + 13.24025300 2 5.59432200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +TE-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.74545000 2 15.20616800 + -20.74244800 2 15.20170200 +4 ----- s-f potential ----- + 281.04584300 2 16.81447300 + 61.62065600 2 8.79352600 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- p-f potential ----- + 67.44946400 2 14.87780100 + 134.90430400 2 14.26973100 + 14.68954700 2 8.72443500 + 29.41506300 2 8.29151500 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- d-f potential ----- + 35.43205700 2 15.20500800 + 53.13568700 2 15.22584800 + 9.06980200 2 6.07176900 + 13.12230400 2 5.80476000 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +I-ECP GEN 28 3 +4 ----- f-ul potential ----- + -21.84204000 2 19.45860900 + -28.46819100 2 19.34926000 + -0.24371300 2 4.82376700 + -0.32080400 2 4.88431500 +7 ----- s-f potential ----- + 49.99429300 2 40.01583500 + 281.02531700 2 17.42974700 + 61.57332600 2 9.00548400 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +8 ----- p-f potential ----- + 67.44284100 2 15.35546600 + 134.88113700 2 14.97183300 + 14.67505100 2 8.96016400 + 29.37566600 2 8.25909600 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +10 ----- d-f potential ----- + 35.43952900 2 15.06890800 + 53.17605700 2 14.55532200 + 9.06719500 2 6.71864700 + 13.20693700 2 6.45639300 + 0.08933500 2 1.19177900 + 0.05238000 2 1.29115700 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +XE-ECP GEN 28 3 +4 ----- f-ul potential ----- + -23.08929500 2 20.88155700 + -30.07447500 2 20.78344300 + -0.28822700 2 5.25338900 + -0.38692400 2 5.36118800 +7 ----- s-f potential ----- + 49.99796200 2 40.00518400 + 281.01330300 2 17.81221400 + 61.53825500 2 9.30415000 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +8 ----- p-f potential ----- + 67.43914200 2 15.70177200 + 134.87471100 2 15.25860800 + 14.66330000 2 9.29218400 + 29.35473000 2 8.55900300 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +10 ----- d-f potential ----- + 35.43690800 2 15.18560000 + 53.19577200 2 14.28450000 + 9.04623200 2 7.12188900 + 13.22368100 2 6.99196300 + 0.08485300 2 0.62394600 + 0.04415500 2 0.64728400 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +CS-ECP GEN 46 3 +1 ----- f-ul potential ----- + -28.8843090 2 3.1232690 +3 ----- s-f potential ----- + 84.5477300 2 4.0797500 + 16.6541730 2 2.4174060 + 28.8843090 2 3.1232690 +3 ----- p-f potential ----- + 157.0490590 2 5.5140800 + 26.4233070 2 2.1603160 + 28.8843090 2 3.1232690 +3 ----- d-f potential ----- + 13.1727530 2 1.8074100 + 3.3428330 2 0.8581820 + 28.8843090 2 3.1232690 +BA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -33.4731740 2 3.5894650 +3 ----- s-f potential ----- + 427.8458160 2 9.5269860 + 204.4175300 2 4.4875100 + 33.4731740 2 3.5894650 +3 ----- p-f potential ----- + 293.6058640 2 8.3159300 + 294.1933160 2 4.2922170 + 33.4731740 2 3.5894650 +3 ----- d-f potential ----- + 112.5504020 2 5.9161080 + 181.7826210 2 2.8748420 + 33.4731740 2 3.5894650 +LA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -36.0100160 2 4.0286000 +3 ----- s-f potential ----- + 91.9321770 2 3.3099000 + -3.7887640 2 1.6550000 + 36.0100160 2 4.0286000 +3 ----- p-f potential ----- + 63.7594860 2 2.8368000 + -0.6479580 2 1.4184000 + 36.0100160 2 4.0286000 +3 ----- d-f potential ----- + 36.1161730 2 2.0213000 + 0.2191140 2 1.0107000 + 36.0100160 2 4.0286000 +CE-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 580.08345700 2 20.13782900 +1 ----- p-h potential ----- + 310.30283300 2 15.99848200 +1 ----- d-h potential ----- + 167.81394400 2 14.97418700 +1 ----- f-h potential ----- + -49.39022900 2 23.40245500 +1 ----- g-h potential ----- + -21.33187900 2 16.57055300 +PR-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 577.57312200 2 20.76627800 +1 ----- p-h potential ----- + 295.78584600 2 16.07844800 +1 ----- d-h potential ----- + 150.86705500 2 14.70508900 +1 ----- f-h potential ----- + -48.73676600 2 23.37896900 +1 ----- g-h potential ----- + -22.32948800 2 17.44713800 +ND-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 574.37098000 2 21.35226700 +1 ----- p-h potential ----- + 280.94644000 2 16.11926500 +1 ----- d-h potential ----- + 138.67062700 2 14.49410300 +1 ----- f-h potential ----- + -47.52266800 2 23.18386000 +1 ----- g-h potential ----- + -23.34458700 2 18.34417400 +PM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 575.39574900 2 21.94286500 +1 ----- p-h potential ----- + 281.70451400 2 16.55516100 +1 ----- d-h potential ----- + 123.52473700 2 13.96030800 +1 ----- f-h potential ----- + -50.74151100 2 24.03354600 +1 ----- g-h potential ----- + -24.37251000 2 19.26024500 +SM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 572.98533200 2 22.34447100 +1 ----- p-h potential ----- + 272.35914500 2 16.69459000 +1 ----- d-h potential ----- + 115.29390000 2 13.72770500 +1 ----- f-h potential ----- + -51.10839200 2 24.05909200 +1 ----- g-h potential ----- + -25.42188500 2 20.19724900 +EU-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 607.65933100 2 23.47138400 +1 ----- p-h potential ----- + 264.38547600 2 16.77247900 +1 ----- d-h potential ----- + 115.38137500 2 13.98134300 +1 ----- f-h potential ----- + -49.40079400 2 23.96288800 +1 ----- g-h potential ----- + -26.74827300 2 21.23245800 +GD-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 637.20086900 2 24.60215100 +1 ----- p-h potential ----- + 261.68960100 2 16.88925000 +1 ----- d-h potential ----- + 106.85653300 2 13.64335800 +1 ----- f-h potential ----- + -50.68359000 2 24.12691700 +1 ----- g-h potential ----- + -27.57963000 2 22.13188700 +TB-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 668.59715500 2 24.95295600 +1 ----- p-h potential ----- + 266.98047500 2 17.61089900 +1 ----- d-h potential ----- + 97.50659600 2 12.97600900 +1 ----- f-h potential ----- + -52.17575700 2 24.24886900 +1 ----- g-h potential ----- + -28.69426800 2 23.13067200 +DY-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 705.67122100 2 26.42958600 +1 ----- p-h potential ----- + 254.86698900 2 17.31703400 +1 ----- d-h potential ----- + 95.04518700 2 12.91359900 +1 ----- f-h potential ----- + -54.57409300 2 24.90787800 +1 ----- g-h potential ----- + -29.82827700 2 24.14875300 +HO-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 755.70313600 2 28.39725700 +1 ----- p-h potential ----- + 253.55199800 2 17.43863300 +1 ----- d-h potential ----- + 89.63567700 2 12.43421200 +1 ----- f-h potential ----- + -55.48203600 2 25.38701000 +1 ----- g-h potential ----- + -30.99112500 2 25.18850100 +ER-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 800.95287600 2 29.79859200 +1 ----- p-h potential ----- + 262.01986900 2 18.11423700 +1 ----- d-h potential ----- + 80.17055200 2 11.36958700 +1 ----- f-h potential ----- + -42.33628500 2 21.82123300 +1 ----- g-h potential ----- + -32.18527800 2 26.25073500 +TM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 845.51074300 2 31.14412200 +1 ----- p-h potential ----- + 258.58523900 2 18.09235300 +1 ----- d-h potential ----- + 80.72905900 2 11.46915900 +1 ----- f-h potential ----- + -48.70126600 2 23.60554400 +1 ----- g-h potential ----- + -33.39549600 2 27.32978100 +YB-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 891.01377700 2 32.42448400 +1 ----- p-h potential ----- + 264.03695300 2 18.65623200 +1 ----- d-h potential ----- + 73.92391900 2 10.49022200 +1 ----- f-h potential ----- + -39.59217300 2 20.77418300 +1 ----- g-h potential ----- + -34.63863800 2 28.43102800 +LU-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 989.99558400 2 35.16209700 +1 ----- p-h potential ----- + 278.86565200 2 19.46440200 +1 ----- d-h potential ----- + 71.00917800 2 10.00686500 +1 ----- f-h potential ----- + -47.40589000 2 23.51793200 +1 ----- g-h potential ----- + -35.55714600 2 29.41223800 +HF-ECP GEN 60 3 +1 ----- f-ul potential ----- + 10.04672251 2 1.78576984 +3 ----- s-f potential ----- + 1499.28471073 2 14.76995900 + 40.28210136 2 7.38497940 + -10.04672251 2 1.78576984 +3 ----- p-f potential ----- + 397.73300533 2 9.84948950 + 19.31640586 2 4.92474450 + -10.04672251 2 1.78576984 +3 ----- d-f potential ----- + 101.32980526 2 6.09675640 + 5.87343821 2 3.04837820 + -10.04672251 2 1.78576984 +TA-ECP GEN 60 3 +1 ----- f-ul potential ----- + 12.01796094 2 2.01788111 +3 ----- s-f potential ----- + 1345.88064703 2 14.54640770 + 36.76680620 2 7.27320380 + -12.01796094 2 2.01788111 +3 ----- p-f potential ----- + 378.42530145 2 9.93556529 + 22.29309086 2 4.96778243 + -12.01796094 2 2.01788111 +3 ----- d-f potential ----- + 104.88395571 2 6.34737691 + 8.75584805 2 3.17368846 + -12.01796094 2 2.01788111 +W-ECP GEN 60 3 +1 ----- f-ul potential ----- + 14.15257947 2 2.25888846 +3 ----- s-f potential ----- + 1192.39588226 2 14.32285640 + 32.52293315 2 7.16142810 + -14.15257947 2 2.25888846 +3 ----- p-f potential ----- + 359.03196711 2 10.02164110 + 24.03038019 2 5.01082040 + -14.15257947 2 2.25888846 +3 ----- d-f potential ----- + 108.30134897 2 6.59799743 + 10.98252827 2 3.29899871 + -14.15257947 2 2.25888846 +RE-ECP GEN 60 3 +1 ----- f-ul potential ----- + 16.44985227 2 2.50865059 +3 ----- s-f potential ----- + 1038.95157226 2 14.09930510 + 29.56173830 2 7.04965250 + -16.44985227 2 2.50865059 +3 ----- p-f potential ----- + 339.54350965 2 10.10771690 + 24.91369646 2 5.05385830 + -16.44985227 2 2.50865059 +3 ----- d-f potential ----- + 111.69965275 2 6.84861794 + 12.62432927 2 3.42430897 + -16.44985227 2 2.50865059 +OS-ECP GEN 60 3 +1 ----- f-ul potential ----- + 18.90945701 2 2.76707510 +3 ----- s-f potential ----- + 885.40571914 2 13.87575390 + 25.96704014 2 6.93787690 + -18.90945701 2 2.76707510 +3 ----- p-f potential ----- + 320.08390185 2 10.19379260 + 26.14876493 2 5.09689620 + -18.90945701 2 2.76707510 +3 ----- d-f potential ----- + 115.04484313 2 7.09923846 + 13.62257457 2 3.54961923 + -18.90945701 2 2.76707510 +IR-ECP GEN 60 3 +1 ----- f-ul potential ----- + 21.53103107 2 3.03407192 +3 ----- s-f potential ----- + 732.26919978 2 13.65220260 + 26.48472087 2 6.82610130 + -21.53103107 2 3.03407192 +3 ----- p-f potential ----- + 299.48947357 2 10.27986840 + 26.46623354 2 5.13993410 + -21.53103107 2 3.03407192 +3 ----- d-f potential ----- + 124.45759451 2 7.34985897 + 14.03599518 2 3.67492949 + -21.53103107 2 3.03407192 +PT-ECP GEN 60 3 +1 ----- f-ul potential ----- + 24.31437573 2 3.30956857 +3 ----- s-f potential ----- + 579.22386092 2 13.42865130 + 29.66949062 2 6.71432560 + -24.31437573 2 3.30956857 +3 ----- p-f potential ----- + 280.86077422 2 10.36594420 + 26.74538204 2 5.18297210 + -24.31437573 2 3.30956857 +3 ----- d-f potential ----- + 120.39644429 2 7.60047949 + 15.81092058 2 3.80023974 + -24.31437573 2 3.30956857 +AU-ECP GEN 60 3 +2 ----- f-ul potential ----- + 30.49008890 2 4.78982000 + 5.17107381 2 2.39491000 +4 ----- s-f potential ----- + 426.84667920 2 13.20510000 + 37.00708285 2 6.60255000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- p-f potential ----- + 261.19958038 2 10.45202000 + 26.96249604 2 5.22601000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- d-f potential ----- + 124.79066561 2 7.85110000 + 16.30072573 2 3.92555000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +HG-ECP GEN 60 3 +1 ----- f-ul potential ----- + 30.36499643 2 3.88579112 +3 ----- s-f potential ----- + 275.73721174 2 12.98154870 + 49.08921249 2 6.49077440 + -30.36499643 2 3.88579112 +3 ----- p-f potential ----- + 241.54007398 2 10.53809580 + 27.39659081 2 5.26904790 + -30.36499643 2 3.88579112 +3 ----- d-f potential ----- + 127.86700761 2 8.10172051 + 16.60831151 2 4.05086026 + -30.36499643 2 3.88579112 +TL-ECP GEN 60 3 +4 ----- f-ul potential ----- + 15.82548800 2 5.62639900 + 21.10402100 2 5.54895200 + 2.91512700 2 2.87494600 + 3.89690300 2 2.82145100 +6 ----- s-f potential ----- + 281.28466300 2 12.16780500 + 62.43425100 2 8.29490900 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- p-f potential ----- + 4.63340800 2 7.15149200 + 9.34175600 2 5.17286500 + 72.29925300 2 9.89107200 + 144.55803700 2 9.00339100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- d-f potential ----- + 35.94303900 2 7.13021800 + 53.90959300 2 6.92690600 + 10.38193900 2 5.41757000 + 15.58382200 2 5.13868100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +PB-ECP GEN 60 3 +2 ----- f-ul potential ----- + 12.20989200 2 3.88751200 + 16.19029100 2 3.81196300 +4 ----- s-f potential ----- + 281.28549900 2 12.29630300 + 62.52021700 2 8.63263400 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- p-f potential ----- + 72.27689700 2 10.24179000 + 144.59108300 2 8.92417600 + 4.75869300 2 6.58134200 + 9.94062100 2 6.25540300 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- d-f potential ----- + 35.84850700 2 7.75433600 + 53.72434200 2 7.72028100 + 10.11525600 2 4.97026400 + 14.83373100 2 4.56378900 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +BI-ECP GEN 60 3 +2 ----- f-ul potential ----- + 13.71338300 2 4.21454600 + 18.19430800 2 4.13340000 +4 ----- s-f potential ----- + 283.26422700 2 13.04309000 + 62.47195900 2 8.22168200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- p-f potential ----- + 72.00149900 2 10.46777700 + 144.00227700 2 9.11890100 + 5.00794500 2 6.75479100 + 9.99155000 2 6.25259200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- d-f potential ----- + 36.39625900 2 8.08147400 + 54.59766400 2 7.89059500 + 9.98429400 2 4.95555600 + 14.98148500 2 4.70455900 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +PO-ECP GEN 60 3 +4 ----- f-ul potential ----- + 17.42829500 2 5.01327000 + 23.38035300 2 4.98464000 + 0.16339200 2 1.32676000 + 0.32456600 2 1.52875800 +6 ----- s-f potential ----- + 283.24470600 2 13.27722700 + 62.39646100 2 8.39951800 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- p-f potential ----- + 71.99171600 2 10.66568200 + 143.97187100 2 9.28375300 + 4.94961500 2 6.87274900 + 9.74049900 2 6.32615000 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- d-f potential ----- + 36.37838300 2 8.21486600 + 54.56271500 2 8.00869600 + 9.88949900 2 5.05522700 + 14.69387700 2 4.78255300 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +AT-ECP GEN 60 3 +4 ----- f-ul potential ----- + 19.87019800 2 5.81216300 + 26.41645200 2 5.75371500 + 0.99497000 2 2.51347200 + 1.49070100 2 2.53626100 +7 ----- s-f potential ----- + 49.95715800 2 30.20083200 + 283.21037100 2 13.61230600 + 62.28105200 2 8.52934000 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- p-f potential ----- + 71.98237100 2 10.85406500 + 143.90353200 2 9.46822900 + 4.87175900 2 7.03111400 + 8.98305900 2 6.14385800 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- d-f potential ----- + 36.36323700 2 8.31351500 + 54.54897000 2 7.99896500 + 9.77628500 2 5.17996600 + 14.26475500 2 4.94222600 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +RN-ECP GEN 60 3 +4 ----- f-ul potential ----- + 21.79729000 2 6.34857100 + 28.94680500 2 6.29594900 + 1.44736500 2 2.88211800 + 2.17796400 2 2.90804800 +7 ----- s-f potential ----- + 49.96555100 2 30.15124200 + 283.07000000 2 14.52124100 + 62.00287000 2 8.05203800 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- p-f potential ----- + 71.96911900 2 11.00994200 + 143.86055900 2 9.61762500 + 4.71476100 2 7.33600800 + 9.01306500 2 6.40625300 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- d-f potential ----- + 36.36836500 2 8.36922000 + 54.55176100 2 8.11697500 + 9.63448700 2 5.35365600 + 14.38790200 2 5.09721200 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +$END diff --git a/data/basis/def2-tzvppd b/data/basis/def2-tzvppd index 4f14da7a..52264e3a 100644 --- a/data/basis/def2-tzvppd +++ b/data/basis/def2-tzvppd @@ -1,3387 +1,4142 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: def2-TZVPPD +! Description: def2-TZVPPD +! Role: orbital +! Version: 1 (Data from Turbomole 7.3) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN S 3 - 1 34.061341000 0.60251978000E-02 - 2 5.1235746000 0.45021094000E-01 - 3 1.1646626000 0.20189726000 +1 34.0613410 0.60251978E-02 +2 5.1235746 0.45021094E-01 +3 1.1646626 0.20189726 S 1 - 1 0.32723041000 1.0000000 +1 0.32723041 1.0000000 S 1 - 1 0.10307241000 1.0000000 +1 0.10307241 1.0000000 P 1 - 1 1.4070000000 1.0000000 +1 1.40700000 1.0000000 P 1 - 1 0.38800000000 1.0000000 +1 0.38800000 1.0000000 P 1 - 1 0.95774129632E-01 1.0000000 +1 0.95774129632E-01 1.0000000 D 1 - 1 1.0570000000 1.0000000 +1 1.05700000 1.0000000 HELIUM S 3 - 1 98.078321616 0.75803064967E-02 - 2 14.764404247 0.54848620937E-01 - 3 3.3185831473 0.22074382186 +1 98.078321616 0.75803064967E-02 +2 14.764404247 0.54848620937E-01 +3 3.3185831473 0.22074382186 S 1 - 1 0.87413869551 1.0000000 +1 0.87413869551 1.0000000 S 1 - 1 0.24459897208 1.0000000 +1 0.24459897208 1.0000000 P 1 - 1 3.0440000000 1.0000000 +1 3.04400000 1.0000000 P 1 - 1 0.75800000000 1.0000000 +1 0.75800000 1.0000000 P 1 - 1 0.19404104917 1.0000000 +1 0.19404104917 1.0000000 D 1 - 1 1.9650000000 1.0000000 +1 1.96500000 1.0000000 LITHIUM S 6 - 1 6269.2628010 0.20540968826E-03 - 2 940.31612431 0.15916554089E-02 - 3 214.22107528 0.82869829707E-02 - 4 60.759840184 0.33856374249E-01 - 5 19.915152032 0.11103225876 - 6 7.3171509797 0.27449383329 +1 6269.2628010 0.20540968826E-03 +2 940.31612431 0.15916554089E-02 +3 214.22107528 0.82869829707E-02 +4 60.759840184 0.33856374249E-01 +5 19.915152032 0.11103225876 +6 7.3171509797 0.27449383329 S 2 - 1 2.9724674216 0.23792456411 - 2 1.2639852314 0.30765411924 +1 2.9724674216 0.23792456411 +2 1.2639852314 0.30765411924 S 1 - 1 0.51427489953 1.0000000 +1 0.51427489953 1.0000000 S 1 - 1 0.77030885901E-01 1.0000000 +1 0.77030885901E-01 1.0000000 S 1 - 1 0.28938896433E-01 1.0000000 +1 0.28938896433E-01 1.0000000 P 1 - 1 0.40000000000 1.0000000 +1 3.3270000 1.0000000 P 1 - 1 0.60000000000E-01 1.0000000 +1 0.4000000 1.0000000 P 1 - 1 3.3270000000 1.0000000 +1 0.0600000 1.0000000 P 1 - 1 0.20097234766E-01 1.0000000 +1 0.20097234766E-01 1.0000000 D 1 - 1 0.13190000000 1.0000000 +1 0.1319000 1.0000000 BERYLLIUM S 6 - 1 4700.2365626 0.23584389316E-03 - 2 704.82845622 0.18243791019E-02 - 3 160.43110478 0.93966148224E-02 - 4 45.425347336 0.36908924159E-01 - 5 14.798334125 0.10897561281 - 6 5.3512452537 0.21694284551 +1 4700.2365626 0.23584389316E-03 +2 704.82845622 0.18243791019E-02 +3 160.43110478 0.93966148224E-02 +4 45.425347336 0.36908924159E-01 +5 14.798334125 0.10897561281 +6 5.3512452537 0.21694284551 S 2 - 1 2.1542044819 0.44695408857 - 2 0.93363744400 0.20866985771 +1 2.1542044819 0.44695408857 +2 0.93363744400 0.20866985771 S 1 - 1 0.18791432989 1.0000000 +1 0.18791432989 1.0000000 S 1 - 1 0.74648267947E-01 1.0000000 +1 0.74648267947E-01 1.0000000 S 1 - 1 0.32650484598E-01 1.0000000 +1 0.32650484598E-01 1.0000000 P 2 - 1 0.71695694366 -0.16877854032 - 2 0.19541932860 -0.51403419628 +1 0.71695694366 -0.16877854032 +2 0.19541932860 -0.51403419628 P 1 - 1 3.6316917145 1.0000000 +1 3.6316917145 -.29033998305E-01 P 1 - 1 0.60515465890E-01 1.0000000 +1 0.60515465890E-01 1.0000000 P 1 - 1 0.27726324608E-01 1.0000000 +1 0.27726324608E-01 1.0000000 D 1 - 1 0.18000000000 1.0000000 +1 0.1800000 1.0000000 BORON S 6 - 1 8564.8660687 0.22837198155E-03 - 2 1284.1516263 0.17682576447E-02 - 3 292.27871604 0.91407080516E-02 - 4 82.775469176 0.36342638989E-01 - 5 27.017939269 0.11063458441 - 6 9.8149619660 0.23367344321 +1 8564.8660687 0.22837198155E-03 +2 1284.1516263 0.17682576447E-02 +3 292.27871604 0.91407080516E-02 +4 82.775469176 0.36342638989E-01 +5 27.017939269 0.11063458441 +6 9.8149619660 0.23367344321 S 2 - 1 3.9318559059 0.41818777978 - 2 1.6595599712 0.22325473798 +1 3.9318559059 0.41818777978 +2 1.6595599712 0.22325473798 S 1 - 1 0.35762965239 1.0000000 +1 0.35762965239 1.0000000 S 1 - 1 0.14246277496 1.0000000 +1 0.14246277496 1.0000000 S 1 - 1 0.60560594768E-01 1.0000000 +1 0.60560594768E-01 1.0000000 S 1 - 1 0.31334737069E-01 1.0000000 +1 0.31334737069E-01 1.0000000 P 4 - 1 22.453875803 0.50265575179E-02 - 2 5.1045058330 0.32801738965E-01 - 3 1.4986081344 0.13151230768 - 4 0.50927831315 0.33197167769 +1 22.453875803 0.50265575179E-02 +2 5.1045058330 0.32801738965E-01 +3 1.4986081344 0.13151230768 +4 0.50927831315 0.33197167769 P 1 - 1 0.18147077798 1.0000000 +1 0.18147077798 .47314319570 P 1 - 1 0.64621893904E-01 1.0000000 +1 0.64621893904E-01 .25802783943 D 1 - 1 0.66100000000 1.0000000 +1 0.66100000 1.0000000 D 1 - 1 0.19900000000 1.0000000 +1 0.19900000 1.0000000 D 1 - 1 0.59549085820E-01 1.0000000 +1 0.59549085820E-01 1.0000000 F 1 - 1 0.49000000000 1.0000000 +1 0.49000000 1.0000000 CARBON S 6 - 1 13575.3496820 0.22245814352E-03 - 2 2035.2333680 0.17232738252E-02 - 3 463.22562359 0.89255715314E-02 - 4 131.20019598 0.35727984502E-01 - 5 42.853015891 0.11076259931 - 6 15.584185766 0.24295627626 +1 13575.3496820 0.22245814352E-03 +2 2035.2333680 0.17232738252E-02 +3 463.22562359 0.89255715314E-02 +4 131.20019598 0.35727984502E-01 +5 42.853015891 0.11076259931 +6 15.584185766 0.24295627626 S 2 - 1 6.2067138508 0.41440263448 - 2 2.5764896527 0.23744968655 +1 6.2067138508 0.41440263448 +2 2.5764896527 0.23744968655 S 1 - 1 0.57696339419 1.0000000 +1 0.57696339419 1.0000000 S 1 - 1 0.22972831358 1.0000000 +1 0.22972831358 1.0000000 S 1 - 1 0.95164440028E-01 1.0000000 +1 0.95164440028E-01 1.0000000 S 1 - 1 0.48475401370E-01 1.0000000 +1 0.48475401370E-01 1.0000000 P 4 - 1 34.697232244 0.53333657805E-02 - 2 7.9582622826 0.35864109092E-01 - 3 2.3780826883 0.14215873329 - 4 0.81433208183 0.34270471845 +1 34.697232244 0.53333657805E-02 +2 7.9582622826 0.35864109092E-01 +3 2.3780826883 0.14215873329 +4 0.81433208183 0.34270471845 P 1 - 1 0.28887547253 1.0000000 +1 0.28887547253 .46445822433 P 1 - 1 0.10056823671 1.0000000 +1 0.10056823671 .24955789874 D 1 - 1 1.0970000000 1.0000000 +1 1.09700000 1.0000000 D 1 - 1 0.31800000000 1.0000000 +1 0.31800000 1.0000000 D 1 - 1 0.90985336424E-01 1.0000000 +1 0.90985336424E-01 1.0000000 F 1 - 1 0.76100000000 1.0000000 +1 0.76100000 1.0000000 NITROGEN S 6 - 1 19730.8006470 0.21887984991E-03 - 2 2957.8958745 0.16960708803E-02 - 3 673.22133595 0.87954603538E-02 - 4 190.68249494 0.35359382605E-01 - 5 62.295441898 0.11095789217 - 6 22.654161182 0.24982972552 +1 19730.8006470 0.21887984991E-03 +2 2957.8958745 0.16960708803E-02 +3 673.22133595 0.87954603538E-02 +4 190.68249494 0.35359382605E-01 +5 62.295441898 0.11095789217 +6 22.654161182 0.24982972552 S 2 - 1 8.9791477428 0.40623896148 - 2 3.6863002370 0.24338217176 +1 8.9791477428 0.40623896148 +2 3.6863002370 0.24338217176 S 1 - 1 0.84660076805 1.0000000 +1 0.84660076805 1.0000000 S 1 - 1 0.33647133771 1.0000000 +1 0.33647133771 1.0000000 S 1 - 1 0.13647653675 1.0000000 +1 0.13647653675 1.0000000 S 1 - 1 0.68441605847E-01 1.0000000 +1 0.68441605847E-01 1.0000000 P 4 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31.035035245 0.25588953961 S 2 - 1 12.260860728 0.39768730901 - 2 4.9987076005 0.24627849430 +1 12.260860728 0.39768730901 +2 4.9987076005 0.24627849430 S 1 - 1 1.1703108158 1.0000000 +1 1.1703108158 1.0000000 S 1 - 1 0.46474740994 1.0000000 +1 0.46474740994 1.0000000 S 1 - 1 0.18504536357 1.0000000 +1 0.18504536357 1.0000000 S 1 - 1 0.70288026270E-01 1.0000000 +1 0.70288026270E-01 1.0000000 P 4 - 1 63.274954801 0.60685103418E-02 - 2 14.627049379 0.41912575824E-01 - 3 4.4501223456 0.16153841088 - 4 1.5275799647 0.35706951311 +1 63.274954801 0.60685103418E-02 +2 14.627049379 0.41912575824E-01 +3 4.4501223456 0.16153841088 +4 1.5275799647 0.35706951311 P 1 - 1 0.52935117943 1.0000000 +1 0.52935117943 .44794207502 P 1 - 1 0.17478421270 1.0000000 +1 0.17478421270 .24446069663 P 1 - 1 0.51112745706E-01 1.0000000 +1 0.51112745706E-01 1.0000000 D 1 - 1 2.3140000000 1.0000000 +1 2.31400000 1.0000000 D 1 - 1 0.64500000000 1.0000000 +1 0.64500000 1.0000000 D 1 - 1 0.14696477366 1.0000000 +1 0.14696477366 1.0000000 F 1 - 1 1.4280000000 1.0000000 +1 1.42800000 1.0000000 FLUORINE S 6 - 1 35479.1004410 0.21545014888E-03 - 2 5318.4728983 0.16700686527E-02 - 3 1210.4810975 0.86733211476E-02 - 4 342.85518140 0.35049933175E-01 - 5 112.01943181 0.11165320133 - 6 40.714740248 0.25988506647 +1 35479.1004410 0.21545014888E-03 +2 5318.4728983 0.16700686527E-02 +3 1210.4810975 0.86733211476E-02 +4 342.85518140 0.35049933175E-01 +5 112.01943181 0.11165320133 +6 40.714740248 0.25988506647 S 2 - 1 16.039678111 0.39422966880 - 2 6.5038186740 0.24998238551 +1 16.039678111 0.39422966880 +2 6.5038186740 0.24998238551 S 1 - 1 1.5440477509 1.0000000 +1 1.5440477509 1.0000000 S 1 - 1 0.61223452862 1.0000000 +1 0.61223452862 1.0000000 S 1 - 1 0.24027979698 1.0000000 +1 0.24027979698 1.0000000 S 1 - 1 0.90918446478E-01 1.0000000 +1 0.90918446478E-01 1.0000000 P 4 - 1 80.233900483 0.63685999134E-02 - 2 18.594010743 0.44303143530E-01 - 3 5.6867902653 0.16867248708 - 4 1.9511006294 0.36166346255 +1 80.233900483 0.63685999134E-02 +2 18.594010743 0.44303143530E-01 +3 5.6867902653 0.16867248708 +4 1.9511006294 0.36166346255 P 1 - 1 0.66970211298 1.0000000 +1 0.66970211298 .44202901491 P 1 - 1 0.21651300410 1.0000000 +1 0.21651300410 .24319875730 P 1 - 1 0.59613282472E-01 1.0000000 +1 0.59613282472E-01 1.0000000 D 1 - 1 3.1070000000 1.0000000 +1 3.10700000 1.0000000 D 1 - 1 0.85500000000 1.0000000 +1 0.85500000 1.0000000 D 1 - 1 0.18608388111 1.0000000 +1 0.18608388111 1.0000000 F 1 - 1 1.9170000000 1.0000000 +1 1.91700000 1.0000000 NEON S 6 - 1 45069.4640220 0.21687155182E-03 - 2 6755.9768656 0.16812736757E-02 - 3 1537.6502864 0.87356062782E-02 - 4 435.51697667 0.35361266922E-01 - 5 142.28655638 0.11321521454 - 6 51.692153804 0.26654653104 +1 45069.4640220 0.21687155182E-03 +2 6755.9768656 0.16812736757E-02 +3 1537.6502864 0.87356062782E-02 +4 435.51697667 0.35361266922E-01 +5 142.28655638 0.11321521454 +6 51.692153804 0.26654653104 S 2 - 1 20.315870490 0.39631959951 - 2 8.2021942646 0.25582811251 +1 20.315870490 0.39631959951 +2 8.2021942646 0.25582811251 S 1 - 1 1.9681276278 1.0000000 +1 1.9681276278 1.0000000 S 1 - 1 0.77904756001 1.0000000 +1 0.77904756001 1.0000000 S 1 - 1 0.30229502043 1.0000000 +1 0.30229502043 1.0000000 S 1 - 1 0.11246533684 1.0000000 +1 0.11246533684 1.0000000 P 4 - 1 99.782996032 0.65569234163E-02 - 2 23.176124101 0.45888009138E-01 - 3 7.1163945872 0.17331287812 - 4 2.4418711435 0.36475267512 +1 99.782996032 0.65569234163E-02 +2 23.176124101 0.45888009138E-01 +3 7.1163945872 0.17331287812 +4 2.4418711435 0.36475267512 P 1 - 1 0.83389605766 1.0000000 +1 0.83389605766 .43831075171 P 1 - 1 0.26607311301 1.0000000 +1 0.26607311301 .24160029835 P 1 - 1 0.71067552401E-01 1.0000000 +1 0.71067552401E-01 1.0000000 D 1 - 1 4.0140000000 1.0000000 +1 4.01400000 1.0000000 D 1 - 1 1.0960000000 1.0000000 +1 1.09600000 1.0000000 D 1 - 1 0.23044808390 1.0000000 +1 0.23044808390 1.0000000 F 1 - 1 2.5440000000 1.0000000 +1 2.54400000 1.0000000 SODIUM S 7 - 1 26041.1099270 0.61806342811E-03 - 2 3906.1268548 0.47748604414E-02 - 3 888.97454993 0.24471684829E-01 - 4 251.45497961 0.94755394977E-01 - 5 81.650143512 0.26867496920 - 6 28.904158401 0.47925475440 - 7 10.625782932 0.33248591469 +1 26041.1099270 0.61806342811E-03 +2 3906.1268548 0.47748604414E-02 +3 888.97454993 0.24471684829E-01 +4 251.45497961 0.94755394977E-01 +5 81.650143512 0.26867496920 +6 28.904158401 0.47925475440 +7 10.625782932 0.33248591469 S 3 - 1 53.769410179 0.19527731872E-01 - 2 16.308243025 0.92648010794E-01 - 3 2.3730384125 -0.39938670172 +1 53.769410179 0.19527731872E-01 +2 16.308243025 0.92648010794E-01 +3 2.3730384125 -0.39938670172 S 2 - 1 0.95730772603 1.6428595391 - 2 0.40806460959 0.55692596966 +1 0.95730772603 1.6428595391 +2 0.40806460959 0.55692596966 S 1 - 1 0.49967582329E-01 1.0000000 +1 0.49967582329E-01 1.0000000 S 1 - 1 0.19268616250E-01 1.0000000 +1 0.19268616250E-01 1.0000000 P 5 - 1 138.07979989 0.57951891929E-02 - 2 32.232700393 0.41620846251E-01 - 3 9.9816075360 0.16281916885 - 4 3.4822033928 0.36011784647 - 5 1.2299134620 0.44858979889 +1 138.07979989 0.57951891929E-02 +2 32.232700393 0.41620846251E-01 +3 9.9816075360 0.16281916885 +4 3.4822033928 0.36011784647 +5 1.2299134620 0.44858979889 P 1 - 1 0.41743959423 1.0000000 +1 0.41743959423 .23040759559 P 1 - 1 0.30000000000E-01 1.0000000 +1 0.0910000 1.0000000 P 1 - 1 0.91000000000E-01 1.0000000 +1 0.0300000 1.0000000 P 1 - 1 0.11082810218E-01 1.0000000 +1 0.11082810218E-01 1.0000000 D 1 - 1 2.6090000000 1.0000000 +1 2.6090000 1.0000000 D 1 - 1 0.43000000000 1.0000000 +1 0.4300000 1.0000000 D 1 - 1 0.10000000000 1.0000000 +1 0.1000000 1.0000000 MAGNESIUM S 7 - 1 31438.3495550 0.60912311326E-03 - 2 4715.5153354 0.47066196465E-02 - 3 1073.1629247 0.24135820657E-01 - 4 303.57238768 0.93628959834E-01 - 5 98.626251042 0.26646742093 - 6 34.943808417 0.47890929917 - 7 12.859785199 0.33698490286 +1 31438.3495550 0.60912311326E-03 +2 4715.5153354 0.47066196465E-02 +3 1073.1629247 0.24135820657E-01 +4 303.57238768 0.93628959834E-01 +5 98.626251042 0.26646742093 +6 34.943808417 0.47890929917 +7 12.859785199 0.33698490286 S 3 - 1 64.876913004 0.19180889307E-01 - 2 19.725520777 0.90913704392E-01 - 3 2.8951804339 -0.39563756125 +1 64.876913004 0.19180889307E-01 +2 19.725520777 0.90913704392E-01 +3 2.8951804339 -0.39563756125 S 2 - 1 1.1960454710 1.6827603373 - 2 0.54329451156 0.52141091954 +1 1.1960454710 1.6827603373 +2 0.54329451156 0.52141091954 S 1 - 1 0.10099104092 1.0000000 +1 0.10099104092 1.0000000 S 1 - 1 0.36865728085E-01 1.0000000 +1 0.36865728085E-01 1.0000000 P 5 - 1 179.87189612 0.53799549018E-02 - 2 42.120069376 0.39318014098E-01 - 3 13.120503032 0.15740129476 - 4 4.6257503609 0.35919094128 - 5 1.6695211016 0.45533379310 +1 179.87189612 0.53799549018E-02 +2 42.120069376 0.39318014098E-01 +3 13.120503032 0.15740129476 +4 4.6257503609 0.35919094128 +5 1.6695211016 0.45533379310 P 1 - 1 0.58551012105 1.0000000 +1 0.58551012105 .21986432910 P 1 - 1 0.18914796195 1.0000000 +1 0.18914796195 1.0000000 P 1 - 1 0.53768755187E-01 1.0000000 +1 0.53768755187E-01 1.0000000 P 1 - 1 0.24576992970E-01 1.0000000 +1 0.24576992970E-01 1.0000000 D 1 - 1 3.4440000000 1.0000000 +1 3.4440000 1.0000000 D 1 - 1 0.29000000000 1.0000000 +1 0.2900000 1.0000000 D 1 - 1 0.70000000000E-01 1.0000000 +1 0.0700000 1.0000000 ALUMINUM S 7 - 1 37792.5507720 0.57047888709E-03 - 2 5668.0682165 0.44093016538E-02 - 3 1289.8582841 0.22630967411E-01 - 4 364.86596028 0.88025644295E-01 - 5 118.57631515 0.25223701612 - 6 42.024867605 0.45960547169 - 7 15.499501629 0.33277886014 +1 37792.5507720 0.57047888709E-03 +2 5668.0682165 0.44093016538E-02 +3 1289.8582841 0.22630967411E-01 +4 364.86596028 0.88025644295E-01 +5 118.57631515 0.25223701612 +6 42.024867605 0.45960547169 +7 15.499501629 0.33277886014 S 3 - 1 75.208026598 0.19250560190E-01 - 2 23.031408972 0.87906743952E-01 - 3 3.6348797649 -0.34246704535 +1 75.208026598 0.19250560190E-01 +2 23.031408972 0.87906743952E-01 +3 3.6348797649 -0.34246704535 S 2 - 1 1.6065049957 1.5106266058 - 2 0.76103394581 0.58071016470 +1 1.6065049957 1.5106266058 +2 0.76103394581 0.58071016470 S 1 - 1 0.16556708849 1.0000000 +1 0.16556708849 1.0000000 S 1 - 1 0.60041577113E-01 1.0000000 +1 0.60041577113E-01 1.0000000 S 1 - 1 0.28536651434E-01 1.0000000 +1 0.28536651434E-01 1.0000000 P 5 - 1 452.52303192 0.23110812466E-02 - 2 107.08195049 0.18568641823E-01 - 3 34.131021255 0.87216237035E-01 - 4 12.587037428 0.26902101523 - 5 4.9811919704 0.52128324272 +1 452.52303192 0.23110812466E-02 +2 107.08195049 0.18568641823E-01 +3 34.131021255 0.87216237035E-01 +4 12.587037428 0.26902101523 +5 4.9811919704 0.52128324272 P 1 - 1 2.0070350900 1.0000000 +1 2.0070350900 .60271687494 P 1 - 1 0.80083714374 1.0000000 +1 0.80083714374 1.0000000 P 1 - 1 0.20178927472 1.0000000 +1 0.20178927472 1.0000000 P 1 - 1 0.57895550392E-01 1.0000000 +1 0.57895550392E-01 1.0000000 D 1 - 1 1.5700000000 1.0000000 +1 1.57000000 1.0000000 D 1 - 1 0.33300000000 1.0000000 +1 0.333000000 1.0000000 D 1 - 1 0.11100000000 1.0000000 +1 0.111000000 1.0000000 D 1 - 1 0.41068707243E-01 1.0000000 +1 0.41068707243E-01 1.0000000 F 1 - 1 0.24400000000 1.0000000 +1 0.244000000 1.0000000 SILICON S 7 - 1 44773.3580780 0.55914765868E-03 - 2 6717.1992104 0.43206040189E-02 - 3 1528.8960325 0.22187096460E-01 - 4 432.54746585 0.86489249116E-01 - 5 140.61505226 0.24939889716 - 6 49.857636724 0.46017197366 - 7 18.434974885 0.34250236575 +1 44773.3580780 0.55914765868E-03 +2 6717.1992104 0.43206040189E-02 +3 1528.8960325 0.22187096460E-01 +4 432.54746585 0.86489249116E-01 +5 140.61505226 0.24939889716 +6 49.857636724 0.46017197366 +7 18.434974885 0.34250236575 S 3 - 1 86.533886111 0.21300063007E-01 - 2 26.624606846 0.94676139318E-01 - 3 4.4953057159 -0.32616264859 +1 86.533886111 0.21300063007E-01 +2 26.624606846 0.94676139318E-01 +3 4.4953057159 -0.32616264859 S 2 - 1 2.1035045710 1.3980803850 - 2 1.0106094922 0.63865786699 +1 2.1035045710 1.3980803850 +2 1.0106094922 0.63865786699 S 1 - 1 0.23701751489 1.0000000 +1 0.23701751489 1.0000000 S 1 - 1 0.85703405362E-01 1.0000000 +1 0.85703405362E-01 1.0000000 S 1 - 1 0.37000771280E-01 1.0000000 +1 0.37000771280E-01 1.0000000 P 5 - 1 394.47503628 0.26285693959E-02 - 2 93.137683104 0.20556257749E-01 - 3 29.519608742 0.92070262801E-01 - 4 10.781663791 0.25565889739 - 5 4.1626574778 0.42111707185 +1 394.47503628 0.26285693959E-02 +2 93.137683104 0.20556257749E-01 +3 29.519608742 0.92070262801E-01 +4 10.781663791 0.25565889739 +5 4.1626574778 0.42111707185 P 1 - 1 1.6247972989 1.0000000 +1 1.6247972989 .34401746318 P 1 - 1 0.54306660493 1.0000000 +1 0.54306660493 1.0000000 P 1 - 1 0.20582073956 1.0000000 +1 0.20582073956 1.0000000 P 1 - 1 0.70053487306E-01 1.0000000 +1 0.70053487306E-01 1.0000000 D 1 - 1 2.3030000000 1.0000000 +1 2.30300000 1.0000000 D 1 - 1 0.47600000000 1.0000000 +1 0.476000000 1.0000000 D 1 - 1 0.16000000000 1.0000000 +1 0.160000000 1.0000000 D 1 - 1 0.55036090333E-01 1.0000000 +1 0.55036090333E-01 1.0000000 F 1 - 1 0.33600000000 1.0000000 +1 0.336000000 1.0000000 PHOSPHORUS S 7 - 1 52426.9992330 0.55207164100E-03 - 2 7863.2660552 0.42678595308E-02 - 3 1789.5227333 0.21931529186E-01 - 4 506.27300165 0.85667168373E-01 - 5 164.60698546 0.24840686605 - 6 58.391918722 0.46336753971 - 7 21.643663201 0.35350558156 +1 52426.9992330 0.55207164100E-03 +2 7863.2660552 0.42678595308E-02 +3 1789.5227333 0.21931529186E-01 +4 506.27300165 0.85667168373E-01 +5 164.60698546 0.24840686605 +6 58.391918722 0.46336753971 +7 21.643663201 0.35350558156 S 3 - 1 99.013837620 0.21895679958E-01 - 2 30.550439817 0.95650470295E-01 - 3 5.4537087661 -0.29454270186 +1 99.013837620 0.21895679958E-01 +2 30.550439817 0.95650470295E-01 +3 5.4537087661 -0.29454270186 S 2 - 1 2.6503362563 1.3294381200 - 2 1.2726688867 0.66109396473 +1 2.6503362563 1.3294381200 +2 1.2726688867 0.66109396473 S 1 - 1 0.31645005203 1.0000000 +1 0.31645005203 1.0000000 S 1 - 1 0.11417466938 1.0000000 +1 0.11417466938 1.0000000 S 1 - 1 0.48831315225E-01 1.0000000 +1 0.48831315225E-01 1.0000000 P 5 - 1 472.27219248 0.25710623052E-02 - 2 111.58882756 0.20250297999E-01 - 3 35.445936418 0.91580716787E-01 - 4 12.990776875 0.25749454014 - 5 5.0486221658 0.42862899758 +1 472.27219248 0.25710623052E-02 +2 111.58882756 0.20250297999E-01 +3 35.445936418 0.91580716787E-01 +4 12.990776875 0.25749454014 +5 5.0486221658 0.42862899758 P 1 - 1 1.9934049566 1.0000000 +1 1.9934049566 .34359817849 P 1 - 1 0.66527284430 1.0000000 +1 0.66527284430 1.0000000 P 1 - 1 0.25516832128 1.0000000 +1 0.25516832128 1.0000000 P 1 - 1 0.90357762251E-01 1.0000000 +1 0.90357762251E-01 1.0000000 D 1 - 1 3.1200000000 1.0000000 +1 3.12000000 1.0000000 D 1 - 1 0.64800000000 1.0000000 +1 0.648000000 1.0000000 D 1 - 1 0.21800000000 1.0000000 +1 0.218000000 1.0000000 D 1 - 1 0.73569545334E-01 1.0000000 +1 0.73569545334E-01 1.0000000 F 1 - 1 0.45200000000 1.0000000 +1 0.452000000 1.0000000 SULFUR S 7 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0.24796796317E-02 - 2 133.42624379 0.19677930250E-01 - 3 42.468271189 0.89980008258E-01 - 4 15.616527580 0.25705880575 - 5 6.1093988469 0.43515167292 +1 564.36716027 0.24796796317E-02 +2 133.42624379 0.19677930250E-01 +3 42.468271189 0.89980008258E-01 +4 15.616527580 0.25705880575 +5 6.1093988469 0.43515167292 P 1 - 1 2.4404160198 1.0000000 +1 2.4404160198 .34883240595 P 1 - 1 0.83882201296 1.0000000 +1 0.83882201296 1.0000000 P 1 - 1 0.31288746900 1.0000000 +1 0.31288746900 1.0000000 P 1 - 1 0.10770109004 1.0000000 +1 0.10770109004 1.0000000 P 1 - 1 0.30359833649E-01 1.0000000 +1 0.30359833649E-01 1.0000000 D 1 - 1 3.7560000000 1.0000000 +1 3.75600000 1.0000000 D 1 - 1 0.81200000000 1.0000000 +1 0.812000000 1.0000000 D 1 - 1 0.27300000000 1.0000000 +1 0.273000000 1.0000000 D 1 - 1 0.81547024970E-01 1.0000000 +1 0.81547024970E-01 1.0000000 F 1 - 1 0.55700000000 1.0000000 +1 0.557000000 1.0000000 CHLORINE S 7 - 1 69507.9909450 0.54314897497E-03 - 2 10426.1568800 0.41990463961E-02 - 3 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0.87206341273E-01 - 4 18.536078105 0.25285612970 - 5 7.2940532777 0.43507154820 +1 666.50423284 0.23632663836E-02 +2 157.64241690 0.18879300374E-01 +3 50.262520978 0.87206341273E-01 +4 18.536078105 0.25285612970 +5 7.2940532777 0.43507154820 P 1 - 1 2.9433248995 1.0000000 +1 2.9433248995 .35026513165 P 1 - 1 1.0404970818 1.0000000 +1 1.0404970818 1.0000000 P 1 - 1 0.38456415080 1.0000000 +1 0.38456415080 1.0000000 P 1 - 1 0.13069642732 1.0000000 +1 0.13069642732 1.0000000 P 1 - 1 0.35381580722E-01 1.0000000 +1 0.35381580722E-01 1.0000000 D 1 - 1 4.6100000000 1.0000000 +1 4.61000000 1.0000000 D 1 - 1 1.0110000000 1.0000000 +1 1.01100000 1.0000000 D 1 - 1 0.33900000000 1.0000000 +1 0.339000000 1.0000000 D 1 - 1 0.99601358790E-01 1.0000000 +1 0.99601358790E-01 1.0000000 F 1 - 1 0.70600000000 1.0000000 +1 0.706000000 1.0000000 ARGON S 7 - 1 79111.4229980 0.51029325002E-03 - 2 11864.7460090 0.39463036981E-02 - 3 2700.1642973 0.20307073910E-01 - 4 763.95943485 0.79691825214E-01 - 5 248.45150561 0.23420623836 - 6 88.283581000 0.44833849481 - 7 32.948607069 0.36408167400 +1 79111.4229980 0.51029325002E-03 +2 11864.7460090 0.39463036981E-02 +3 2700.1642973 0.20307073910E-01 +4 763.95943485 0.79691825214E-01 +5 248.45150561 0.23420623836 +6 88.283581000 0.44833849481 +7 32.948607069 0.36408167400 S 3 - 1 142.55358000 0.26387407001E-01 - 2 44.163688009 0.11226433999 - 3 8.9524995000 -0.26178922001 +1 142.55358000 0.26387407001E-01 +2 44.163688009 0.11226433999 +3 8.9524995000 -0.26178922001 S 2 - 1 4.5546920941 1.3002484998 - 2 2.1444079001 0.67197237009 +1 4.5546920941 1.3002484998 +2 2.1444079001 0.67197237009 S 1 - 1 0.60708777004 1.0000000 +1 0.60708777004 1.0000000 S 1 - 1 0.21651431999 1.0000000 +1 0.21651431999 1.0000000 S 1 - 1 0.73732186754E-01 1.0000000 +1 0.73732186754E-01 1.0000000 P 5 - 1 776.77541998 0.22028005003E-02 - 2 183.80107018 0.17694180008E-01 - 3 58.694003175 0.82431293717E-01 - 4 21.701591695 0.24207278863 - 5 8.5821489635 0.42263558251 +1 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26.339502054 0.20077215860 +1 153976.1832500 0.23662636107E-03 +2 23082.4976720 0.18342929137E-02 +3 5253.2344745 0.95310527769E-02 +4 1486.9550133 0.38638406980E-01 +5 484.06333726 0.12480768502 +6 173.56653980 0.29278861009 +7 67.116381464 0.40633425860 +8 26.339502054 0.20077215860 S 4 - 1 172.87693567 -0.24200960936E-01 - 2 53.058649063 -0.11553095040 - 3 7.9212753964 0.57455545175 - 4 3.2108880472 0.57023185107 +1 172.87693567 -0.24200960936E-01 +2 53.058649063 -0.11553095040 +3 7.9212753964 0.57455545175 +4 3.2108880472 0.57023185107 S 2 - 1 4.5662070895 -0.22615763466 - 2 0.70209907282 0.75528392045 +1 4.5662070895 -0.22615763466 +2 0.70209907282 0.75528392045 S 1 - 1 0.28258942635 1.0000000 +1 0.28258942635 1.0000000 S 1 - 1 0.35805824617E-01 1.0000000 +1 0.35805824617E-01 1.0000000 S 1 - 1 0.15819213245E-01 1.0000000 +1 0.15819213245E-01 1.0000000 P 6 - 1 728.18449873 0.26150689792E-02 - 2 172.13265061 0.20673630835E-01 - 3 54.829847075 0.93205603870E-01 - 4 20.166266494 0.25436518210 - 5 7.8610728806 0.39131132810 - 6 3.1105213132 0.22481345943 +1 728.18449873 0.26150689792E-02 +2 172.13265061 0.20673630835E-01 +3 54.829847075 0.93205603870E-01 +4 20.166266494 0.25436518210 +5 7.8610728806 0.39131132810 +6 3.1105213132 0.22481345943 P 3 - 1 11.757337492 -0.25777289217E-01 - 2 1.5139617411 0.57359428604 - 3 0.58328591795 1.0798320002 +1 11.757337492 -0.25777289217E-01 +2 1.5139617411 0.57359428604 +3 0.58328591795 1.0798320002 P 1 - 1 0.21570478076 1.0000000 +1 0.21570478076 1.0000000 P 1 - 1 0.41737000000E-01 1.0000000 +1 0.0417370 1.0000000 P 1 - 1 0.15208000000E-01 1.0000000 +1 0.15208000000E-01 1.0000000 D 1 - 1 0.93000000000 1.0000000 +1 0.9300000 1.0000000 D 1 - 1 0.18000000000 1.0000000 +1 0.1800000 1.0000000 D 1 - 1 0.54000000000E-01 1.0000000 +1 0.0540000 1.0000000 CALCIUM S 8 - 1 172517.3268500 0.23317502546E-03 - 2 25861.5192750 0.18076521980E-02 - 3 5885.6618668 0.93943844255E-02 - 4 1665.9730031 0.38108409009E-01 - 5 542.36718148 0.12331203853 - 6 194.57803492 0.29004470954 - 7 75.303597636 0.40587151157 - 8 29.574062589 0.20398410743 +1 172517.3268500 0.23317502546E-03 +2 25861.5192750 0.18076521980E-02 +3 5885.6618668 0.93943844255E-02 +4 1665.9730031 0.38108409009E-01 +5 542.36718148 0.12331203853 +6 194.57803492 0.29004470954 +7 75.303597636 0.40587151157 +8 29.574062589 0.20398410743 S 4 - 1 191.20074660 -0.24419759759E-01 - 2 58.840299883 -0.11547027448 - 3 8.9642540845 0.56356636717 - 4 3.6856960541 0.56709682704 +1 191.20074660 -0.24419759759E-01 +2 58.840299883 -0.11547027448 +3 8.9642540845 0.56356636717 +4 3.6856960541 0.56709682704 S 2 - 1 5.2464289726 -0.22825334325 - 2 0.84862621528 0.72625219172 +1 5.2464289726 -0.22825334325 +2 0.84862621528 0.72625219172 S 1 - 1 0.36743300538 1.0000000 +1 0.36743300538 1.0000000 S 1 - 1 0.66821582613E-01 1.0000000 +1 0.66821582613E-01 1.0000000 S 1 - 1 0.26759730445E-01 1.0000000 +1 0.26759730445E-01 1.0000000 P 6 - 1 836.97262058 0.25258346092E-02 - 2 197.93040142 0.20076506686E-01 - 3 63.135558054 0.91302987366E-01 - 4 23.282687170 0.25247029915 - 5 9.1176444932 0.39426326344 - 6 3.6336120139 0.23011559492 +1 836.97262058 0.25258346092E-02 +2 197.93040142 0.20076506686E-01 +3 63.135558054 0.91302987366E-01 +4 23.282687170 0.25247029915 +5 9.1176444932 0.39426326344 +6 3.6336120139 0.23011559492 P 3 - 1 13.494163120 -0.26495021951E-01 - 2 1.8139259790 0.55088108210 - 3 0.71981826006 1.0280616620 +1 13.494163120 -0.26495021951E-01 +2 1.8139259790 0.55088108210 +3 0.71981826006 1.0280616620 P 1 - 1 0.27629576992 1.0000000 +1 0.27629576992 1.0000000 P 1 - 1 0.74979000000E-01 1.0000000 +1 0.0749790 1.0000000 P 1 - 1 0.26927000000E-01 1.0000000 +1 0.0269270 1.0000000 D 2 - 1 5.4979093879 0.73770011433E-01 - 2 1.3177128032 0.26052853169 +1 5.4979093879 0.73770011433E-01 +2 1.3177128032 0.26052853169 D 1 - 1 0.32188682649 1.0000000 +1 0.32188682649 0.45233836380 D 1 - 1 0.70528614919E-01 1.0000000 +1 0.70528614919E-01 1.0000000 SCANDIUM S 8 - 1 191612.9187400 0.23076475942E-03 - 2 28723.8503630 0.17890329946E-02 - 3 6537.0116490 0.92990401140E-02 - 4 1850.3097171 0.37739438011E-01 - 5 602.38855156 0.12227148359 - 6 216.17324766 0.28814821470 - 7 83.712517880 0.40517543099 - 8 32.908707189 0.20566019623 +1 191612.9187400 0.23076475942E-03 +2 28723.8503630 0.17890329946E-02 +3 6537.0116490 0.92990401140E-02 +4 1850.3097171 0.37739438011E-01 +5 602.38855156 0.12227148359 +6 216.17324766 0.28814821470 +7 83.712517880 0.40517543099 +8 32.908707189 0.20566019623 S 4 - 1 211.34393234 -0.24527991462E-01 - 2 65.128920139 -0.11570158142 - 3 10.034311535 0.55995283317 - 4 4.1596884597 0.56087765073 +1 211.34393234 -0.24527991462E-01 +2 65.128920139 -0.11570158142 +3 10.034311535 0.55995283317 +4 4.1596884597 0.56087765073 S 2 - 1 6.0009041613 -0.22840494325 - 2 0.98255784150 0.71948970378 +1 6.0009041613 -0.22840494325 +2 0.98255784150 0.71948970378 S 1 - 1 0.42483192773 1.0000000 +1 0.42483192773 1.0000000 S 1 - 1 0.77185462096E-01 1.0000000 +1 0.77185462096E-01 1.0000000 S 1 - 1 0.30147219702E-01 1.0000000 +1 0.30147219702E-01 1.0000000 P 6 - 1 947.34122823 0.24737208744E-02 - 2 224.09699732 0.19742967060E-01 - 3 71.560334882 0.90357147549E-01 - 4 26.444824490 0.25201602503 - 5 10.393798285 0.39675535929 - 6 4.1606304559 0.23208624517 +1 947.34122823 0.24737208744E-02 +2 224.09699732 0.19742967060E-01 +3 71.560334882 0.90357147549E-01 +4 26.444824490 0.25201602503 +5 10.393798285 0.39675535929 +6 4.1606304559 0.23208624517 P 3 - 1 15.565737135 -0.27129423974E-01 - 2 2.1121544865 0.55109256629 - 3 0.84184709021 1.0090635806 +1 15.565737135 -0.27129423974E-01 +2 2.1121544865 0.55109256629 +3 0.84184709021 1.0090635806 P 1 - 1 0.32297542652 1.0000000 +1 0.32297542652 1.0000000 P 1 - 1 0.12390000000 1.0000000 +1 0.1239000 1.0000000 P 1 - 1 0.47530000000E-01 1.0000000 +1 0.0475300 1.0000000 P 1 - 1 0.22452578888E-01 1.0000000 +1 0.22452578888E-01 1.0000000 D 4 - 1 30.989390993 0.11902837431E-01 - 2 8.6905465069 0.67655856850E-01 - 3 2.9520256337 0.21332539722 - 4 1.0761910745 0.38391075578 +1 30.989390993 0.11902837431E-01 +2 8.6905465069 0.67655856850E-01 +3 2.9520256337 0.21332539722 +4 1.0761910745 0.38391075578 D 1 - 1 0.38338915095 1.0000000 +1 0.38338915095 .43354716259 D 1 - 1 0.12534686113 1.0000000 +1 0.12534686113 .24509263822 D 1 - 1 0.41000000000E-01 1.0000000 +1 0.0410000 1.0000000 F 1 - 1 0.44200000000 1.0000000 +1 0.4420000 1.0000000 F 1 - 1 0.11000000000 1.0000000 +1 0.1100000 1.0000000 G 1 - 1 0.24700000000 1.0000000 +1 0.2470000 1.0000000 TITANIUM S 8 - 1 211575.6902500 0.23318151011E-03 - 2 31714.9450580 0.18079690851E-02 - 3 7217.5476543 0.93984311352E-02 - 4 2042.9394247 0.38156853618E-01 - 5 665.12896208 0.12374757197 - 6 238.74942264 0.29208551143 - 7 92.508691001 0.41226800855 - 8 36.403919209 0.21090534061 +1 211575.6902500 0.23318151011E-03 +2 31714.9450580 0.18079690851E-02 +3 7217.5476543 0.93984311352E-02 +4 2042.9394247 0.38156853618E-01 +5 665.12896208 0.12374757197 +6 238.74942264 0.29208551143 +7 92.508691001 0.41226800855 +8 36.403919209 0.21090534061 S 4 - 1 232.72624607 -0.24920140738E-01 - 2 71.791209711 -0.11746490087 - 3 11.158534615 0.56503342318 - 4 4.6548135416 0.56211101812 +1 232.72624607 -0.24920140738E-01 +2 71.791209711 -0.11746490087 +3 11.158534615 0.56503342318 +4 4.6548135416 0.56211101812 S 2 - 1 6.8034629174 -0.23011425503 - 2 1.1201076403 0.72103186735 +1 6.8034629174 -0.23011425503 +2 1.1201076403 0.72103186735 S 1 - 1 0.48080118839 1.0000000 +1 0.48080118839 1.0000000 S 1 - 1 0.85157274977E-01 1.0000000 +1 0.85157274977E-01 1.0000000 S 1 - 1 0.32657477046E-01 1.0000000 +1 0.32657477046E-01 1.0000000 P 6 - 1 1063.1474732 0.24690839320E-02 - 2 251.56507061 0.19773345523E-01 - 3 80.408554854 0.90987976672E-01 - 4 29.768193269 0.25559900413 - 5 11.736830556 0.40489386764 - 6 4.7142375230 0.23693402558 +1 1063.1474732 0.24690839320E-02 +2 251.56507061 0.19773345523E-01 +3 80.408554854 0.90987976672E-01 +4 29.768193269 0.25559900413 +5 11.736830556 0.40489386764 +6 4.7142375230 0.23693402558 P 3 - 1 17.796803704 -0.27878639615E-01 - 2 2.4272698680 0.55672914668 - 3 0.96823445537 1.0055447350 +1 17.796803704 -0.27878639615E-01 +2 2.4272698680 0.55672914668 +3 0.96823445537 1.0055447350 P 1 - 1 0.37056694165 1.0000000 +1 0.37056694165 1.0000000 P 1 - 1 0.14180000000 1.0000000 +1 0.1418000 1.0000000 P 1 - 1 0.54270000000E-01 1.0000000 +1 0.0542700 1.0000000 P 1 - 1 0.22796494396E-01 1.0000000 +1 0.22796494396E-01 1.0000000 D 4 - 1 37.713384723 0.11513835092E-01 - 2 10.692931184 0.67246343996E-01 - 3 3.6728446990 0.21484207775 - 4 1.3588590303 0.38890892779 +1 37.713384723 0.11513835092E-01 +2 10.692931184 0.67246343996E-01 +3 3.6728446990 0.21484207775 +4 1.3588590303 0.38890892779 D 1 - 1 0.49213295253 1.0000000 +1 0.49213295253 .43040835243 D 1 - 1 0.16330520653 1.0000000 +1 0.16330520653 .23253305465 D 1 - 1 0.54000000000E-01 1.0000000 +1 0.0540000 1.0000000 F 1 - 1 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1.2639759898 0.71683769077 +1 7.6513894469 -0.22967638286 +2 1.2639759898 0.71683769077 S 1 - 1 0.53861761721 1.0000000 +1 0.53861761721 1.0000000 S 1 - 1 0.92719296124E-01 1.0000000 +1 0.92719296124E-01 1.0000000 S 1 - 1 0.34998055176E-01 1.0000000 +1 0.34998055176E-01 1.0000000 P 6 - 1 1184.2369151 0.24449826729E-02 - 2 280.23075192 0.19643454466E-01 - 3 89.643627137 0.90796949190E-01 - 4 33.242411253 0.25650768222 - 5 13.144514452 0.40815393750 - 6 5.2948534140 0.23860378268 +1 1184.2369151 0.24449826729E-02 +2 280.23075192 0.19643454466E-01 +3 89.643627137 0.90796949190E-01 +4 33.242411253 0.25650768222 +5 13.144514452 0.40815393750 +6 5.2948534140 0.23860378268 P 3 - 1 20.175586851 -0.28241489023E-01 - 2 2.7605865197 0.55574635619 - 3 1.1008900902 0.99319919270 +1 20.175586851 -0.28241489023E-01 +2 2.7605865197 0.55574635619 +3 1.1008900902 0.99319919270 P 1 - 1 0.42013310739 1.0000000 +1 0.42013310739 1.0000000 P 1 - 1 0.16030000000 1.0000000 +1 0.1603000 1.0000000 P 1 - 1 0.61190000000E-01 1.0000000 +1 0.0611900 1.0000000 P 1 - 1 0.25995909929E-01 1.0000000 +1 0.25995909929E-01 1.0000000 D 4 - 1 43.861134864 0.11487174238E-01 - 2 12.516021891 0.68247153977E-01 - 3 4.3313854957 0.21837784195 - 4 1.6138855773 0.39245212296 +1 43.861134864 0.11487174238E-01 +2 12.516021891 0.68247153977E-01 +3 4.3313854957 0.21837784195 +4 1.6138855773 0.39245212296 D 1 - 1 0.58749573961 1.0000000 +1 0.58749573961 .42634466786 D 1 - 1 0.19515723011 1.0000000 +1 0.19515723011 .22646562601 D 1 - 1 0.65000000000E-01 1.0000000 +1 0.0650000 1.0000000 F 1 - 1 1.7080000000 1.0000000 +1 1.7080000 1.0000000 F 1 - 1 0.39800000000 1.0000000 +1 0.3980000 1.0000000 G 1 - 1 1.0090000000 1.0000000 +1 1.0090000 1.0000000 CHROMIUM S 8 - 1 254477.8070400 0.23386945693E-03 - 2 38131.7970540 0.18142601800E-02 - 3 8675.2930607 0.94363925721E-02 - 4 2455.0099848 0.38343639367E-01 - 5 799.16217787 0.12459194837 - 6 286.90021489 0.29489696029 - 7 111.25413232 0.41846149607 - 8 43.864152636 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14.566657077 0.40935504891 - 6 5.8739937432 0.23729388849 +1 1306.4398864 0.24277326185E-02 +2 309.25311441 0.19544041017E-01 +3 98.996273963 0.90651794553E-01 +4 36.756916451 0.25699279154 +5 14.566657077 0.40935504891 +6 5.8739937432 0.23729388849 P 3 - 1 22.890999695 -0.28166026613E-01 - 2 3.0855001822 0.56034120148 - 3 1.2132329118 0.98119019650 +1 22.890999695 -0.28166026613E-01 +2 3.0855001822 0.56034120148 +3 1.2132329118 0.98119019650 P 1 - 1 0.44931680699 1.0000000 +1 0.44931680699 1.0000000 P 1 - 1 0.16640000000 1.0000000 +1 0.1664000 1.0000000 P 1 - 1 0.61630000000E-01 1.0000000 +1 0.0616300 1.0000000 P 1 - 1 0.25923467275E-01 1.0000000 +1 0.25923467275E-01 1.0000000 D 4 - 1 43.720074476 0.13622964026E-01 - 2 12.391242652 0.78935180133E-01 - 3 4.2639442006 0.23833840000 - 4 1.5525221790 0.39526851122 +1 43.720074476 0.13622964026E-01 +2 12.391242652 0.78935180133E-01 +3 4.2639442006 0.23833840000 +4 1.5525221790 0.39526851122 D 1 - 1 0.53761929485 1.0000000 +1 0.53761929485 .41061717056 D 1 - 1 0.16493173074 1.0000000 +1 0.16493173074 .24440410795 D 1 - 1 0.51000000000E-01 1.0000000 +1 0.0510000 1.0000000 F 1 - 1 2.3410000000 1.0000000 +1 2.3410000 1.0000000 F 1 - 1 0.54200000000 1.0000000 +1 0.5420000 1.0000000 G 1 - 1 1.3820000000 1.0000000 +1 1.3820000 1.0000000 MANGANESE S 8 - 1 277185.0015300 0.22838385133E-03 - 2 41550.7698900 0.17707650375E-02 - 3 9455.9700152 0.92077209994E-02 - 4 2676.5206482 0.37415971825E-01 - 5 871.46687530 0.12164861426 - 6 312.98306420 0.28824392499 - 7 121.44454051 0.41041600847 - 8 47.922598829 0.21372375145 +1 277185.0015300 0.22838385133E-03 +2 41550.7698900 0.17707650375E-02 +3 9455.9700152 0.92077209994E-02 +4 2676.5206482 0.37415971825E-01 +5 871.46687530 0.12164861426 +6 312.98306420 0.28824392499 +7 121.44454051 0.41041600847 +8 47.922598829 0.21372375145 S 4 - 1 303.66723163 -0.24589926140E-01 - 2 93.881403187 -0.11602608038 - 3 14.879421214 0.55112059677 - 4 6.2865200745 0.53707560756 +1 303.66723163 -0.24589926140E-01 +2 93.881403187 -0.11602608038 +3 14.879421214 0.55112059677 +4 6.2865200745 0.53707560756 S 2 - 1 9.4858591337 -0.22889262695 - 2 1.5698706158 0.71196169587 +1 9.4858591337 -0.22889262695 +2 1.5698706158 0.71196169587 S 1 - 1 0.65903213608 1.0000000 +1 0.65903213608 1.0000000 S 1 - 1 0.10686292371 1.0000000 +1 0.10686292371 1.0000000 S 1 - 1 0.39267435433E-01 1.0000000 +1 0.39267435433E-01 1.0000000 P 6 - 1 1444.7978182 0.23994136455E-02 - 2 342.06551197 0.19369286864E-01 - 3 109.58400891 0.90236108988E-01 - 4 40.747988173 0.25745467851 - 5 16.188626566 0.41272351958 - 6 6.5484505964 0.24087700007 +1 1444.7978182 0.23994136455E-02 +2 342.06551197 0.19369286864E-01 +3 109.58400891 0.90236108988E-01 +4 40.747988173 0.25745467851 +5 16.188626566 0.41272351958 +6 6.5484505964 0.24087700007 P 3 - 1 25.357086437 -0.28707174058E-01 - 2 3.4830168782 0.55208100712 - 3 1.3858800906 0.97226901379 +1 25.357086437 -0.28707174058E-01 +2 3.4830168782 0.55208100712 +3 1.3858800906 0.97226901379 P 1 - 1 0.52555094893 1.0000000 +1 0.52555094893 1.0000000 P 1 - 1 0.19930000000 1.0000000 +1 0.1993000 1.0000000 P 1 - 1 0.75570000000E-01 1.0000000 +1 0.0755700 1.0000000 P 1 - 1 0.30240117841E-01 1.0000000 +1 0.30240117841E-01 1.0000000 D 4 - 1 56.563189119 0.11543245295E-01 - 2 16.278734711 0.70299845987E-01 - 3 5.6964273914 0.22450770821 - 4 2.1411147942 0.39703065434 +1 56.563189119 0.11543245294532E-01 +2 16.278734711 0.70299845987196E-01 +3 5.6964273914 0.22450770821295 +4 2.1411147942 0.39703065434226 D 1 - 1 0.78291801938 1.0000000 +1 0.78291801938 .41941039165375 D 1 - 1 0.25952311214 1.0000000 +1 0.25952311214 .21887261672743 D 1 - 1 0.86000000000E-01 1.0000000 +1 0.0860000 1.0000000 F 1 - 1 2.9750000000 1.0000000 +1 2.9750000 1.0000000 F 1 - 1 0.72000000000 1.0000000 +1 0.7200000 1.0000000 G 1 - 1 1.7550000000 1.0000000 +1 1.7550000 1.0000000 IRON S 8 - 1 300784.8463700 0.22806273096E-03 - 2 45088.9705570 0.17681788761E-02 - 3 10262.5163170 0.91927083490E-02 - 4 2905.2897293 0.37355495807E-01 - 5 946.11487137 0.12151108426 - 6 339.87832894 0.28818881468 - 7 131.94425588 0.41126612677 - 8 52.111494077 0.21518583573 +1 300784.8463700 0.22806273096E-03 +2 45088.9705570 0.17681788761E-02 +3 10262.5163170 0.91927083490E-02 +4 2905.2897293 0.37355495807E-01 +5 946.11487137 0.12151108426 +6 339.87832894 0.28818881468 +7 131.94425588 0.41126612677 +8 52.111494077 0.21518583573 S 4 - 1 329.48839267 -0.24745216477E-01 - 2 101.92332739 -0.11683089050 - 3 16.240462745 0.55293621136 - 4 6.8840675801 0.53601640182 +1 329.48839267 -0.24745216477E-01 +2 101.92332739 -0.11683089050 +3 16.240462745 0.55293621136 +4 6.8840675801 0.53601640182 S 2 - 1 10.470693782 -0.22912708577 - 2 1.7360039648 0.71159319984 +1 10.470693782 -0.22912708577 +2 1.7360039648 0.71159319984 S 1 - 1 0.72577288979 1.0000000 +1 0.72577288979 1.0000000 S 1 - 1 0.11595528203 1.0000000 +1 0.11595528203 1.0000000 S 1 - 1 0.41968227746E-01 1.0000000 +1 0.41968227746E-01 1.0000000 P 6 - 1 1585.3959970 0.23793960179E-02 - 2 375.38006499 0.19253154755E-01 - 3 120.31816501 0.90021836536E-01 - 4 44.788749031 0.25798172356 - 5 17.829278584 0.41492649744 - 6 7.2247153786 0.24207474784 +1 1585.3959970 0.23793960179E-02 +2 375.38006499 0.19253154755E-01 +3 120.31816501 0.90021836536E-01 +4 44.788749031 0.25798172356 +5 17.829278584 0.41492649744 +6 7.2247153786 0.24207474784 P 3 - 1 28.143219756 -0.29041755152E-01 - 2 3.8743241412 0.55312260343 - 3 1.5410752281 0.96771136842 +1 28.143219756 -0.29041755152E-01 +2 3.8743241412 0.55312260343 +3 1.5410752281 0.96771136842 P 1 - 1 0.58285615250 1.0000000 +1 0.58285615250 1.0000000 P 1 - 1 0.22040000000 1.0000000 +1 0.2204000 1.0000000 P 1 - 1 0.83380000000E-01 1.0000000 +1 0.0833800 1.0000000 P 1 - 1 0.32659193959E-01 1.0000000 +1 0.32659193959E-01 1.0000000 D 4 - 1 61.996675034 0.11971972255E-01 - 2 17.873732552 0.73210135410E-01 - 3 6.2744782934 0.23103094314 - 4 2.3552337175 0.39910706494 +1 61.996675034 0.11971972255E-01 +2 17.873732552 0.73210135410E-01 +3 6.2744782934 0.23103094314 +4 2.3552337175 0.39910706494 D 1 - 1 0.85432239901 1.0000000 +1 0.85432239901 .41391589765 D 1 - 1 0.27869254413 1.0000000 +1 0.27869254413 .21909269782 D 1 - 1 0.91000000000E-01 1.0000000 +1 0.0910000 1.0000000 F 1 - 1 3.4650000000 1.0000000 +1 3.4650000 1.0000000 F 1 - 1 0.84300000000 1.0000000 +1 0.8430000 1.0000000 G 1 - 1 2.1280000000 1.0000000 +1 2.1280000 1.0000000 COBALT S 8 - 1 325817.0155300 0.22568462484E-03 - 2 48839.6364530 0.17499397533E-02 - 3 11114.9373070 0.91003134097E-02 - 4 3146.1603642 0.36996256837E-01 - 5 1024.4378465 0.12044269621 - 6 368.02508816 0.28598731649 - 7 142.91229205 0.40908312004 - 8 56.482649209 0.21500145739 +1 325817.0155300 0.22568462484E-03 +2 48839.6364530 0.17499397533E-02 +3 11114.9373070 0.91003134097E-02 +4 3146.1603642 0.36996256837E-01 +5 1024.4378465 0.12044269621 +6 368.02508816 0.28598731649 +7 142.91229205 0.40908312004 +8 56.482649209 0.21500145739 S 4 - 1 356.40298318 -0.24767059678E-01 - 2 110.31165215 -0.11702139134 - 3 17.659634834 0.55215522200 - 4 7.5059030479 0.53246877060 +1 356.40298318 -0.24767059678E-01 +2 110.31165215 -0.11702139134 +3 17.659634834 0.55215522200 +4 7.5059030479 0.53246877060 S 2 - 1 11.501807176 -0.22942470077 - 2 1.9081994606 0.71180933514 +1 11.501807176 -0.22942470077 +2 1.9081994606 0.71180933514 S 1 - 1 0.79396696891 1.0000000 +1 0.79396696891 1.0000000 S 1 - 1 0.12444448829 1.0000000 +1 0.12444448829 1.0000000 S 1 - 1 0.44444645379E-01 1.0000000 +1 0.44444645379E-01 1.0000000 P 6 - 1 1731.1369144 0.23905767685E-02 - 2 409.91750438 0.19382999967E-01 - 3 131.45648578 0.90905448509E-01 - 4 48.987439714 0.26146681577 - 5 19.537078992 0.42157264570 - 6 7.9287281634 0.24571813557 +1 1731.1369144 0.23905767685E-02 +2 409.91750438 0.19382999967E-01 +3 131.45648578 0.90905448509E-01 +4 48.987439714 0.26146681577 +5 19.537078992 0.42157264570 +6 7.9287281634 0.24571813557 P 3 - 1 31.076017584 -0.29438069973E-01 - 2 4.2835180697 0.55615568168 - 3 1.7022921563 0.96772195064 +1 31.076017584 -0.29438069973E-01 +2 4.2835180697 0.55615568168 +3 1.7022921563 0.96772195064 P 1 - 1 0.64202908602 1.0000000 +1 0.64202908602 1.0000000 P 1 - 1 0.24210000000 1.0000000 +1 0.2421000 1.0000000 P 1 - 1 0.91320000000E-01 1.0000000 +1 0.0913200 1.0000000 P 1 - 1 0.34811056587E-01 1.0000000 +1 0.34811056587E-01 1.0000000 D 4 - 1 68.140745239 0.11983845360E-01 - 2 19.685241019 0.73688540475E-01 - 3 6.9322128825 0.23085496779 - 4 2.6025125694 0.39281059225 +1 68.140745239 0.11983845360E-01 +2 19.685241019 0.73688540475E-01 +3 6.9322128825 0.23085496779 +4 2.6025125694 0.39281059225 D 1 - 1 0.94016837302 1.0000000 +1 0.94016837302 .40203412228 D 1 - 1 0.30381457794 1.0000000 +1 0.30381457794 .21415606743 D 1 - 1 0.98000000000E-01 1.0000000 +1 0.0980000 1.0000000 F 1 - 1 3.9550000000 1.0000000 +1 3.9550000 1.0000000 F 1 - 1 0.96500000000 1.0000000 +1 0.9650000 1.0000000 G 1 - 1 2.5000000000 1.0000000 +1 2.5000000 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0.26063284735 +5 23.099052811 0.42093485770 +6 9.3882478591 0.24344615121 P 3 - 1 37.596171210 -0.28991094530E-01 - 2 5.1240690810 0.54919083831 - 3 2.0119996085 0.93793330488 +1 37.596171210 -0.28991094530E-01 +2 5.1240690810 0.54919083831 +3 2.0119996085 0.93793330488 P 1 - 1 0.73860686002 1.0000000 +1 0.73860686002 1.0000000 P 1 - 1 0.27110000000 1.0000000 +1 0.2711000 1.0000000 P 1 - 1 0.99540000000E-01 1.0000000 +1 0.0995400 1.0000000 P 1 - 1 0.34015997020E-01 1.0000000 +1 0.34015997020E-01 1.0000000 D 4 - 1 74.129460637 0.14363216676E-01 - 2 21.359842587 0.86628177096E-01 - 3 7.4995240537 0.25631430541 - 4 2.7601394169 0.40374062368 +1 74.129460637 0.14363216676E-01 +2 21.359842587 0.86628177096E-01 +3 7.4995240537 0.25631430541 +4 2.7601394169 0.40374062368 D 1 - 1 0.95362061236 1.0000000 +1 0.95362061236 .39427042447 D 1 - 1 0.28420862520 1.0000000 +1 0.28420862520 .23091146816 D 1 - 1 0.85000000000E-01 1.0000000 +1 0.0850000 1.0000000 F 1 - 1 1.2090000000 1.0000000 +1 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14.874114065 -0.22929955254 +2 2.4647517612 0.71135484742 S 1 - 1 1.0113272238 1.0000000 +1 1.0113272238 1.0000000 S 1 - 1 0.14919852089 1.0000000 +1 0.14919852089 1.0000000 S 1 - 1 0.51441872981E-01 1.0000000 +1 0.51441872981E-01 1.0000000 P 6 - 1 2205.3508534 0.23356240448E-02 - 2 522.35300699 0.19031022634E-01 - 3 167.73055542 0.89955758675E-01 - 4 62.670045373 0.26113248631 - 5 25.109749456 0.42348448173 - 6 10.225142681 0.24618926885 +1 2205.3508534 0.23356240448E-02 +2 522.35300699 0.19031022634E-01 +3 167.73055542 0.89955758675E-01 +4 62.670045373 0.26113248631 +5 25.109749456 0.42348448173 +6 10.225142681 0.24618926885 P 3 - 1 40.713442521 -0.30029667592E-01 - 2 5.6247090696 0.55575254864 - 3 2.2279949116 0.95581013442 +1 40.713442521 -0.30029667592E-01 +2 5.6247090696 0.55575254864 +3 2.2279949116 0.95581013442 P 1 - 1 0.83354741691 1.0000000 +1 0.83354741691 1.0000000 P 1 - 1 0.16245500000 1.0000000 +1 0.1624550 1.0000000 P 1 - 1 0.47769000000E-01 1.0000000 +1 0.0477690 1.0000000 P 1 - 1 0.21234841485E-01 1.0000000 +1 0.21234841485E-01 1.0000000 D 4 - 1 88.554315311 0.12728170015E-01 - 2 25.721525557 0.79394499843E-01 - 3 9.1278367624 0.24491506805 - 4 3.4312364064 0.40390526479 +1 88.554315311 0.12728170015E-01 +2 25.721525557 0.79394499843E-01 +3 9.1278367624 0.24491506805 +4 3.4312364064 0.40390526479 D 1 - 1 1.2308920645 1.0000000 +1 1.2308920645 .40158491145 D 1 - 1 0.39031845112 1.0000000 +1 0.39031845112 .21579805034 D 1 - 1 0.12400000000 1.0000000 +1 0.1240000 1.0000000 F 1 - 1 1.4330000000 1.0000000 +1 5.6940000 1.0000000 F 1 - 1 5.6940000000 1.0000000 +1 1.4330000 1.0000000 G 1 - 1 3.6170000000 1.0000000 +1 3.6170000 1.0000000 GALLIUM S 8 - 1 435548.6625400 0.23646329650E-03 - 2 65289.5890310 0.18335271776E-02 - 3 14858.7842560 0.95371863081E-02 - 4 4205.9734729 0.38803412468E-01 - 5 1369.6416431 0.12661604848 - 6 492.30348905 0.30175310292 - 7 191.41923233 0.43543934218 - 8 75.840558665 0.23282363780 +1 435548.6625400 0.23646329650E-03 +2 65289.5890310 0.18335271776E-02 +3 14858.7842560 0.95371863081E-02 +4 4205.9734729 0.38803412468E-01 +5 1369.6416431 0.12661604848 +6 492.30348905 0.30175310292 +7 191.41923233 0.43543934218 +8 75.840558665 0.23282363780 S 4 - 1 474.30810613 -0.26743707958E-01 - 2 147.10297560 -0.12654657542 - 3 23.982599435 0.58840346839 - 4 10.298230094 0.56324271589 +1 474.30810613 -0.26743707958E-01 +2 147.10297560 -0.12654657542 +3 23.982599435 0.58840346839 +4 10.298230094 0.56324271589 S 2 - 1 16.050381430 -0.24516439508 - 2 2.6988468784 0.74578049593 +1 16.050381430 -0.24516439508 +2 2.6988468784 0.74578049593 S 1 - 1 1.1428588736 1.0000000 +1 1.1428588736 1.0000000 S 1 - 1 0.20217652251 1.0000000 +1 0.20217652251 1.0000000 S 1 - 1 0.71980152032E-01 1.0000000 +1 0.71980152032E-01 1.0000000 S 1 - 1 0.30102057284E-01 1.0000000 +1 0.30102057284E-01 1.0000000 P 6 - 1 2432.0171070 0.22434065928E-02 - 2 576.12049582 0.18342265336E-01 - 3 185.11584354 0.87279697167E-01 - 4 69.246572556 0.25684868351 - 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0.51114263830 .20502439263 D 1 - 1 0.30622000000 1.0000000 +1 0.30622000 1.0000000 D 1 - 1 0.11391309000 1.0000000 +1 0.11391309 1.0000000 D 1 - 1 0.42871691594E-01 1.0000000 +1 0.42871691594E-01 1.0000000 F 1 - 1 0.30996095000 1.0000000 +1 0.30996095 1.0000000 GERMANIUM S 8 - 1 466115.0059200 0.22487264660E-03 - 2 69875.4207620 0.17435426729E-02 - 3 15903.2767160 0.90691482206E-02 - 4 4501.8233453 0.36906174685E-01 - 5 1466.0570924 0.12050167907 - 6 527.07841728 0.28748641703 - 7 205.00395074 0.41622321885 - 8 81.251596065 0.22397845695 +1 466115.0059200 0.22487264660E-03 +2 69875.4207620 0.17435426729E-02 +3 15903.2767160 0.90691482206E-02 +4 4501.8233453 0.36906174685E-01 +5 1466.0570924 0.12050167907 +6 527.07841728 0.28748641703 +7 205.00395074 0.41622321885 +8 81.251596065 0.22397845695 S 4 - 1 505.74661282 -0.25184609291E-01 - 2 156.96593744 -0.11898929721 - 3 25.761448176 0.54930135870 - 4 11.106654687 0.52939309129 +1 505.74661282 -0.25184609291E-01 +2 156.96593744 -0.11898929721 +3 25.761448176 0.54930135870 +4 11.106654687 0.52939309129 S 2 - 1 17.272059104 -0.22854595728 - 2 2.9438289048 0.68377930317 +1 17.272059104 -0.22854595728 +2 2.9438289048 0.68377930317 S 1 - 1 1.2839164916 1.0000000 +1 1.2839164916 1.0000000 S 1 - 1 0.25873337445 1.0000000 +1 0.25873337445 1.0000000 S 1 - 1 0.93524913177E-01 1.0000000 +1 0.93524913177E-01 1.0000000 S 1 - 1 0.41984351140E-01 1.0000000 +1 0.41984351140E-01 1.0000000 P 6 - 1 2633.9346241 0.22143925310E-02 - 2 624.00161628 0.18140899141E-01 - 3 200.58528404 0.86632184922E-01 - 4 75.097081525 0.25649020592 - 5 30.214388474 0.42658611262 - 6 12.440087567 0.26200527313 +1 2633.9346241 0.22143925310E-02 +2 624.00161628 0.18140899141E-01 +3 200.58528404 0.86632184922E-01 +4 75.097081525 0.25649020592 +5 30.214388474 0.42658611262 +6 12.440087567 0.26200527313 P 3 - 1 45.981316002 -0.20321767678E-01 - 2 6.9945654416 0.32013744527 - 3 2.9686001327 0.59051014555 +1 45.981316002 -0.20321767678E-01 +2 6.9945654416 0.32013744527 +3 2.9686001327 0.59051014555 P 1 - 1 1.2320988495 1.0000000 +1 1.2320988495 1.0000000 P 1 - 1 0.28981614974 1.0000000 +1 0.28981614974 1.0000000 P 1 - 1 0.85564606447E-01 1.0000000 +1 0.85564606447E-01 1.0000000 D 5 - 1 119.44887581 0.10586544521E-01 - 2 35.062915293 0.69601280945E-01 - 3 12.636924529 0.22807035287 - 4 4.8888672922 0.40301067220 - 5 1.8453195392 0.41304847015 +1 119.44887581 0.10586544521E-01 +2 35.062915293 0.69601280945E-01 +3 12.636924529 0.22807035287 +4 4.8888672922 0.40301067220 +5 1.8453195392 0.41304847015 D 1 - 1 0.63571158892 1.0000000 +1 0.63571158892 .19639209740 D 1 - 1 0.35492132000 1.0000000 +1 0.35492132 1.0000000 D 1 - 1 0.13155709000 1.0000000 +1 0.13155709 1.0000000 D 1 - 1 0.56134940012E-01 1.0000000 +1 0.56134940012E-01 1.0000000 F 1 - 1 0.36210645000 1.0000000 +1 0.36210645 1.0000000 ARSENIC S 8 - 1 498032.4215800 0.22740196900E-03 - 2 74656.8687430 0.17632816413E-02 - 3 16990.9600040 0.91728040381E-02 - 4 4809.6200321 0.37337829344E-01 - 5 1566.2887055 0.12199536117 - 6 563.21360499 0.29137475324 - 7 219.11179978 0.42326351479 - 8 86.866061030 0.22921464278 +1 498032.4215800 0.22740196900E-03 +2 74656.8687430 0.17632816413E-02 +3 16990.9600040 0.91728040381E-02 +4 4809.6200321 0.37337829344E-01 +5 1566.2887055 0.12199536117 +6 563.21360499 0.29137475324 +7 219.11179978 0.42326351479 +8 86.866061030 0.22921464278 S 4 - 1 538.19512479 -0.25254197297E-01 - 2 167.14850224 -0.11915461115 - 3 27.605517159 0.54628495980 - 4 11.947858521 0.53001520976 +1 538.19512479 -0.25254197297E-01 +2 167.14850224 -0.11915461115 +3 27.605517159 0.54628495980 +4 11.947858521 0.53001520976 S 2 - 1 18.538023133 -0.23479188136 - 2 3.2018985739 0.69167053428 +1 18.538023133 -0.23479188136 +2 3.2018985739 0.69167053428 S 1 - 1 1.4356522077 1.0000000 +1 1.4356522077 1.0000000 S 1 - 1 0.31837805200 1.0000000 +1 0.31837805200 1.0000000 S 1 - 1 0.11622632186 1.0000000 +1 0.11622632186 1.0000000 S 1 - 1 0.50450200093E-01 1.0000000 +1 0.50450200093E-01 1.0000000 P 6 - 1 2678.9421546 0.23318955287E-02 - 2 634.61765840 0.19042149977E-01 - 3 203.93967606 0.90229744913E-01 - 4 76.323890369 0.26169037693 - 5 30.664124943 0.41857168155 - 6 12.505056732 0.23447830190 +1 2678.9421546 0.23318955287E-02 +2 634.61765840 0.19042149977E-01 +3 203.93967606 0.90229744913E-01 +4 76.323890369 0.26169037693 +5 30.664124943 0.41857168155 +6 12.505056732 0.23447830190 P 4 - 1 49.256229549 -0.21235539870E-01 - 2 7.7274891466 0.30470206668 - 3 3.5410493476 0.52888373107 - 4 1.6985585501 0.37272250955 +1 49.256229549 -0.21235539870E-01 +2 7.7274891466 0.30470206668 +3 3.5410493476 0.52888373107 +4 1.6985585501 0.37272250955 P 1 - 1 0.76848071044 1.0000000 +1 0.76848071044 1.0000000 P 1 - 1 0.30050823260 1.0000000 +1 0.30050823260 1.0000000 P 1 - 1 0.98190639437E-01 1.0000000 +1 0.98190639437E-01 1.0000000 D 5 - 1 135.33289305 0.99291144106E-02 - 2 39.860212744 0.66568843496E-01 - 3 14.446428359 0.22275768307 - 4 5.6432900356 0.40309224382 - 5 2.1668188623 0.41671667946 +1 135.33289305 0.99291144106E-02 +2 39.860212744 0.66568843496E-01 +3 14.446428359 0.22275768307 +4 5.6432900356 0.40309224382 +5 2.1668188623 0.41671667946 D 1 - 1 0.76514970569 1.0000000 +1 0.76514970569 .18935502288 D 1 - 1 0.42434653000 1.0000000 +1 0.42434653 1.0000000 D 1 - 1 0.16331527000 1.0000000 +1 0.16331527 1.0000000 D 1 - 1 0.67575334568E-01 1.0000000 +1 0.67575334568E-01 1.0000000 F 1 - 1 0.43271941000 1.0000000 +1 0.43271941 1.0000000 SELENIUM S 8 - 1 531071.6669600 0.24108973168E-03 - 2 79603.0441170 0.18696431441E-02 - 3 18115.8442400 0.97271616536E-02 - 4 5127.8923194 0.39604793031E-01 - 5 1669.9130839 0.12948855136 - 6 600.57534527 0.30959437289 - 7 233.70021247 0.45115769216 - 8 92.672443932 0.24579189033 +1 531071.6669600 0.24108973168E-03 +2 79603.0441170 0.18696431441E-02 +3 18115.8442400 0.97271616536E-02 +4 5127.8923194 0.39604793031E-01 +5 1669.9130839 0.12948855136 +6 600.57534527 0.30959437289 +7 233.70021247 0.45115769216 +8 92.672443932 0.24579189033 S 4 - 1 571.57513675 -0.26895707881E-01 - 2 177.63686375 -0.12670989353 - 3 29.517767052 0.57699001719 - 4 12.824399795 0.56369075408 +1 571.57513675 -0.26895707881E-01 +2 177.63686375 -0.12670989353 +3 29.517767052 0.57699001719 +4 12.824399795 0.56369075408 S 2 - 1 19.848235841 -0.25132415534 - 2 3.4744018486 0.72905416980 +1 19.848235841 -0.25132415534 +2 3.4744018486 0.72905416980 S 1 - 1 1.5988910849 1.0000000 +1 1.5988910849 1.0000000 S 1 - 1 0.38333469387 1.0000000 +1 0.38333469387 1.0000000 S 1 - 1 0.14049742459 1.0000000 +1 0.14049742459 1.0000000 S 1 - 1 0.45053485505E-01 1.0000000 +1 0.45053485505E-01 1.0000000 P 6 - 1 2815.3500566 0.25569026854E-02 - 2 666.92558298 0.20874026901E-01 - 3 214.34213188 0.98772096250E-01 - 4 80.246687942 0.28471821221 - 5 32.251081288 0.45003584934 - 6 13.106432562 0.24416091055 +1 2815.3500566 0.25569026854E-02 +2 666.92558298 0.20874026901E-01 +3 214.34213188 0.98772096250E-01 +4 80.246687942 0.28471821221 +5 32.251081288 0.45003584934 +6 13.106432562 0.24416091055 P 4 - 1 53.366108516 -0.21558456273E-01 - 2 8.1827777195 0.32662310638 - 3 3.6239945672 0.57740499319 - 4 1.6341591401 0.34301320826 +1 53.366108516 -0.21558456273E-01 +2 8.1827777195 0.32662310638 +3 3.6239945672 0.57740499319 +4 1.6341591401 0.34301320826 P 1 - 1 0.58418320228 1.0000000 +1 0.58418320228 1.0000000 P 1 - 1 0.23966269279 1.0000000 +1 0.23966269279 1.0000000 P 1 - 1 0.88785134803E-01 1.0000000 +1 0.88785134803E-01 1.0000000 P 1 - 1 0.26632920997E-01 1.0000000 +1 0.26632920997E-01 1.0000000 D 5 - 1 151.82910279 0.93970276988E-02 - 2 44.839992523 0.64086503991E-01 - 3 16.328999510 0.21834238004 - 4 6.4305057612 0.40314789649 - 5 2.5048025169 0.41966491490 +1 151.82910279 0.93970276988E-02 +2 44.839992523 0.64086503991E-01 +3 16.328999510 0.21834238004 +4 6.4305057612 0.40314789649 +5 2.5048025169 0.41966491490 D 1 - 1 0.90271148434 1.0000000 +1 0.90271148434 .18366663432 D 1 - 1 0.47683613000 1.0000000 +1 0.47683613 1.0000000 D 1 - 1 0.18535160000 1.0000000 +1 0.18535160 1.0000000 D 1 - 1 0.64254758023E-01 1.0000000 +1 0.64254758023E-01 1.0000000 F 1 - 1 0.48866905000 1.0000000 +1 0.48866905 1.0000000 BROMINE S 8 - 1 565073.2525600 0.23660314690E-03 - 2 84701.7231790 0.18348332508E-02 - 3 19276.2719000 0.95465849860E-02 - 4 5456.4284576 0.38877142153E-01 - 5 1776.9503500 0.12718314231 - 6 639.19398276 0.30437662191 - 7 248.78823961 0.44490940497 - 8 98.678305494 0.24381643058 +1 565073.2525600 0.23660314690E-03 +2 84701.7231790 0.18348332508E-02 +3 19276.2719000 0.95465849860E-02 +4 5456.4284576 0.38877142153E-01 +5 1776.9503500 0.12718314231 +6 639.19398276 0.30437662191 +7 248.78823961 0.44490940497 +8 98.678305494 0.24381643058 S 4 - 1 606.07824568 -0.26527158709E-01 - 2 188.45598484 -0.12484584809 - 3 31.497144506 0.56468683559 - 4 13.736008320 0.55555268564 +1 606.07824568 -0.26527158709E-01 +2 188.45598484 -0.12484584809 +3 31.497144506 0.56468683559 +4 13.736008320 0.55555268564 S 2 - 1 21.203212766 -0.24940920493 - 2 3.7616420178 0.71213119743 +1 21.203212766 -0.24940920493 +2 3.7616420178 0.71213119743 S 1 - 1 1.7735933962 1.0000000 +1 1.7735933962 1.0000000 S 1 - 1 0.45197413664 1.0000000 +1 0.45197413664 1.0000000 S 1 - 1 0.16613377099 1.0000000 +1 0.16613377099 1.0000000 S 1 - 1 0.52769579657E-01 1.0000000 +1 0.52769579657E-01 1.0000000 P 6 - 1 3019.6955723 0.24971049798E-02 - 2 715.35481126 0.20419267596E-01 - 3 229.98328751 0.96897148309E-01 - 4 86.167844615 0.28053901252 - 5 34.667870802 0.44606390473 - 6 14.113870307 0.24410073923 +1 3019.6955723 0.24971049798E-02 +2 715.35481126 0.20419267596E-01 +3 229.98328751 0.96897148309E-01 +4 86.167844615 0.28053901252 +5 34.667870802 0.44606390473 +6 14.113870307 0.24410073923 P 4 - 1 57.085653082 -0.21855950710E-01 - 2 8.8193845840 0.32707075320 - 3 3.9340302872 0.57855229520 - 4 1.7998830384 0.33570987698 +1 57.085653082 -0.21855950710E-01 +2 8.8193845840 0.32707075320 +3 3.9340302872 0.57855229520 +4 1.7998830384 0.33570987698 P 1 - 1 0.66899410512 1.0000000 +1 0.66899410512 1.0000000 P 1 - 1 0.27136238231 1.0000000 +1 0.27136238231 1.0000000 P 1 - 1 0.10083790243 1.0000000 +1 0.10083790243 1.0000000 P 1 - 1 0.29005224647E-01 1.0000000 +1 0.29005224647E-01 1.0000000 D 5 - 1 168.85370257 0.89663981988E-02 - 2 49.977949919 0.62062059316E-01 - 3 18.274913338 0.21474732384 - 4 7.2455694631 0.40335336746 - 5 2.8562315025 0.42208813080 +1 168.85370257 0.89663981988E-02 +2 49.977949919 0.62062059316E-01 +3 18.274913338 0.21474732384 +4 7.2455694631 0.40335336746 +5 2.8562315025 0.42208813080 D 1 - 1 1.0459621144 1.0000000 +1 1.0459621144 .17874813267 D 1 - 1 0.56865655000 1.0000000 +1 0.56865655 1.0000000 D 1 - 1 0.22031490000 1.0000000 +1 0.22031490 1.0000000 D 1 - 1 0.75865567476E-01 1.0000000 +1 0.75865567476E-01 1.0000000 F 1 - 1 0.57083312000 1.0000000 +1 0.57083312 1.0000000 KRYPTON S 8 - 1 600250.9757500 0.23740610399E-03 - 2 89976.6507810 0.18410240539E-02 - 3 20476.8142250 0.95795580699E-02 - 4 5796.1554078 0.39020650488E-01 - 5 1887.5913196 0.12772645628 - 6 679.11458519 0.30596521300 - 7 264.38244511 0.44857474437 - 8 104.88368574 0.24722957327 +1 600250.9757500 0.23740610399E-03 +2 89976.6507810 0.18410240539E-02 +3 20476.8142250 0.95795580699E-02 +4 5796.1554078 0.39020650488E-01 +5 1887.5913196 0.12772645628 +6 679.11458519 0.30596521300 +7 264.38244511 0.44857474437 +8 104.88368574 0.24722957327 S 4 - 1 641.47370764 -0.26745279805E-01 - 2 199.57524820 -0.12571122567 - 3 33.545462954 0.56483736390 - 4 14.683955144 0.55972765539 +1 641.47370764 -0.26745279805E-01 +2 199.57524820 -0.12571122567 +3 33.545462954 0.56483736390 +4 14.683955144 0.55972765539 S 2 - 1 22.603101860 -0.25298771800 - 2 4.0650682991 0.70992159965 +1 22.603101860 -0.25298771800 +2 4.0650682991 0.70992159965 S 1 - 1 1.9611027060 1.0000000 +1 1.9611027060 1.0000000 S 1 - 1 0.52465147979 1.0000000 +1 0.52465147979 1.0000000 S 1 - 1 0.19332399511 1.0000000 +1 0.19332399511 1.0000000 S 1 - 1 0.61730246979E-01 1.0000000 +1 0.61730246979E-01 1.0000000 P 6 - 1 3232.9589614 0.24885607974E-02 - 2 765.96442694 0.20379007428E-01 - 3 246.33940810 0.96977188584E-01 - 4 92.365283041 0.28199960954 - 5 37.199509551 0.45116254358 - 6 15.172166534 0.24917131496 +1 3232.9589614 0.24885607974E-02 +2 765.96442694 0.20379007428E-01 +3 246.33940810 0.96977188584E-01 +4 92.365283041 0.28199960954 +5 37.199509551 0.45116254358 +6 15.172166534 0.24917131496 P 4 - 1 60.931321698 -0.22173603519E-01 - 2 9.4792600646 0.32838462778 - 3 4.2564686326 0.58124997120 - 4 1.9729313762 0.32863541783 +1 60.931321698 -0.22173603519E-01 +2 9.4792600646 0.32838462778 +3 4.2564686326 0.58124997120 +4 1.9729313762 0.32863541783 P 1 - 1 0.76337108716 1.0000000 +1 0.76337108716 1.0000000 P 1 - 1 0.30943625526 1.0000000 +1 0.30943625526 1.0000000 P 1 - 1 0.11569704458 1.0000000 +1 0.11569704458 1.0000000 P 1 - 1 0.32364688085E-01 1.0000000 +1 0.32364688085E-01 1.0000000 D 5 - 1 186.41760904 0.86120284601E-02 - 2 55.274124345 0.60394406304E-01 - 3 20.283219120 0.21181331869 - 4 8.0884536976 0.40366293413 - 5 3.2214033853 0.42402860686 +1 186.41760904 0.86120284601E-02 +2 55.274124345 0.60394406304E-01 +3 20.283219120 0.21181331869 +4 8.0884536976 0.40366293413 +5 3.2214033853 0.42402860686 D 1 - 1 1.1952170102 1.0000000 +1 1.1952170102 .17441742274 D 1 - 1 0.64800000000 1.0000000 +1 0.6480000 1.0000000 D 1 - 1 0.25100000000 1.0000000 +1 0.2510000 1.0000000 D 1 - 1 0.87900125404E-01 1.0000000 +1 0.87900125404E-01 1.0000000 F 1 - 1 0.62800000000 1.0000000 +1 0.6280000 1.0000000 RUBIDIUM S 2 - 1 7.4744618040 0.26997866363 - 2 6.7296180594 -0.42629251814 +1 7.4744618040 0.26997866363 +2 6.7296180594 -0.42629251814 S 1 - 1 2.7816640004 1.0000000 +1 2.7816640004 1.0000000 S 1 - 1 0.53452175148 1.0000000 +1 0.53452175148 1.0000000 S 1 - 1 0.22368793034 1.0000000 +1 0.22368793034 1.0000000 S 1 - 1 0.32410407052E-01 1.0000000 +1 0.32410407052E-01 1.0000000 S 1 - 1 0.14171047424E-01 1.0000000 +1 0.14171047424E-01 1.0000000 P 4 - 1 5.6720643194 0.48114224135E-01 - 2 3.3320183956 -0.18485131426 - 3 0.80150054910 0.42811864954 - 4 0.36302220227 0.58673165411 +1 5.6720643194 0.48114224135E-01 +2 3.3320183956 -0.18485131426 +3 0.80150054910 0.42811864954 +4 0.36302220227 0.58673165411 P 1 - 1 0.15733924392 1.0000000 +1 0.15733924392 1.0000000 P 1 - 1 0.40000000000E-01 1.0000000 +1 0.40000000000E-01 1.0000000 P 1 - 1 0.16000000000E-01 1.0000000 +1 0.16000000000E-01 1.0000000 D 1 - 1 0.25907866956 1.0000000 +1 0.25907866956 0.76806746340E-01 D 1 - 1 0.42507438045E-01 1.0000000 +1 0.42507438045E-01 0.37846160487 D 1 - 1 0.11909276840E-01 1.0000000 +1 0.11909276840E-01 1.0000000 F 1 - 1 0.85245000000 1.0000000 +1 0.8524500 1.0000000 STRONTIUM S 2 - 1 10.000000000 -0.18530550262 - 2 8.5000000000 0.33970355376 +1 10.000000000 -0.18530550262 +2 8.5000000000 0.33970355376 S 1 - 1 3.0057048856 1.0000000 +1 3.0057048856 1.0000000 S 1 - 1 0.61161287650 1.0000000 +1 0.61161287650 1.0000000 S 1 - 1 0.27393841217 1.0000000 +1 0.27393841217 1.0000000 S 1 - 1 0.57435564563E-01 1.0000000 +1 0.57435564563E-01 1.0000000 S 1 - 1 0.23338198665E-01 1.0000000 +1 0.23338198665E-01 1.0000000 P 4 - 1 7.5883077869 0.33731690287E-01 - 2 3.6731307392 -0.20523185005 - 3 0.90496618455 0.49209972665 - 4 0.43310256408 0.62105296512 +1 7.5883077869 0.33731690287E-01 +2 3.6731307392 -0.20523185005 +3 0.90496618455 0.49209972665 +4 0.43310256408 0.62105296512 P 1 - 1 0.20222168964 1.0000000 +1 0.20222168964 1.0000000 P 1 - 1 0.72000000000E-01 1.0000000 +1 0.72000000000E-01 1.0000000 P 1 - 1 0.25000000000E-01 1.0000000 +1 0.25000000000E-01 1.0000000 D 3 - 1 3.6180810000 -0.75010000000E-02 - 2 0.99665600000 0.10809800000 - 3 0.39073500000 0.27854000000 +1 3.6180810000 -0.75010000000E-02 +2 0.99665600000 0.10809800000 +3 0.39073500000 0.27854000000 D 1 - 1 0.12277000000 1.0000000 +1 0.12277000000 1.0000000 D 1 - 1 0.36655000000E-01 1.0000000 +1 0.36655000000E-01 1.0000000 F 1 - 1 0.99540000000 1.0000000 +1 0.9954000 1.0000000 YTTRIUM S 2 - 1 10.000000000 -0.17487686796 - 2 8.5000000000 0.34152345084 +1 10.000000000 -0.17487686796 +2 8.5000000000 0.34152345084 S 1 - 1 3.3653905454 1.0000000 +1 3.3653905454 1.0000000 S 1 - 1 0.68860679385 1.0000000 +1 0.68860679385 1.0000000 S 1 - 1 0.31191502936 1.0000000 +1 0.31191502936 1.0000000 S 1 - 1 0.70326042567E-01 1.0000000 +1 0.70326042567E-01 1.0000000 S 1 - 1 0.27733859327E-01 1.0000000 +1 0.27733859327E-01 1.0000000 P 4 - 1 8.0554093616 0.36410978939E-01 - 2 4.0163458751 -0.20872572547 - 3 1.0232915404 0.48956929335 - 4 0.49843561636 0.60611943833 +1 8.0554093616 0.36410978939E-01 +2 4.0163458751 -0.20872572547 +3 1.0232915404 0.48956929335 +4 0.49843561636 0.60611943833 P 1 - 1 0.23307661842 1.0000000 +1 0.23307661842 1.0000000 P 1 - 1 0.80000000000E-01 1.0000000 +1 0.80000000000E-01 1.0000000 P 1 - 1 0.27000000000E-01 1.0000000 +1 0.27000000000E-01 1.0000000 D 3 - 1 3.9030833060 -0.98209792625E-02 - 2 1.1363234302 0.19183629664 - 3 0.45617043877 0.40597788539 +1 3.9030833060 -0.98209792625E-02 +2 1.1363234302 0.19183629664 +3 0.45617043877 0.40597788539 D 1 - 1 0.17470950748 1.0000000 +1 0.17470950748 1.0000000 D 1 - 1 0.61978796638E-01 1.0000000 +1 0.61978796638E-01 1.0000000 F 1 - 1 0.38611000000 1.0000000 +1 0.3861100 1.0000000 F 1 - 1 0.10766000000 1.0000000 +1 0.1076600 1.0000000 G 1 - 1 0.11149000000 1.0000000 +1 0.1114900 1.0000000 ZIRCONIUM S 2 - 1 11.000000000 -0.19075595257 - 2 9.5000000000 0.33895588754 +1 11.000000000 -0.19075595257 +2 9.5000000000 0.33895588754 S 1 - 1 3.6383667759 1.0000000 +1 3.6383667759 1.0000000 S 1 - 1 0.76822026698 1.0000000 +1 0.76822026698 1.0000000 S 1 - 1 0.34036824036 1.0000000 +1 0.34036824036 1.0000000 S 1 - 1 0.75261298085E-01 1.0000000 +1 0.75261298085E-01 1.0000000 S 1 - 1 0.30131404705E-01 1.0000000 +1 0.30131404705E-01 1.0000000 P 4 - 1 8.6066305543 0.40404260236E-01 - 2 4.4400979958 -0.21187745201 - 3 1.1281026946 0.49164266891 - 4 0.54346076310 0.57303370658 +1 8.6066305543 0.40404260236E-01 +2 4.4400979958 -0.21187745201 +3 1.1281026946 0.49164266891 +4 0.54346076310 0.57303370658 P 1 - 1 0.25022406048 1.0000000 +1 0.25022406048 1.0000000 P 1 - 1 0.85000000000E-01 1.0000000 +1 0.85000000000E-01 1.0000000 P 1 - 1 0.29000000000E-01 1.0000000 +1 0.29000000000E-01 1.0000000 D 3 - 1 4.5567957795 -0.96190569023E-02 - 2 1.2904939797 0.20569990155 - 3 0.51646987222 0.41831381851 +1 4.5567957795 -0.96190569023E-02 +2 1.2904939797 0.20569990155 +3 0.51646987222 0.41831381851 D 1 - 1 0.19349797794 1.0000000 +1 0.19349797794 1.0000000 D 1 - 1 0.67309809967E-01 1.0000000 +1 0.67309809967E-01 1.0000000 F 1 - 1 0.65322000000 1.0000000 +1 0.6532200 1.0000000 F 1 - 1 0.18293000000 1.0000000 +1 0.1829300 1.0000000 G 1 - 1 0.28989000000 1.0000000 +1 0.2898900 1.0000000 NIOBIUM S 2 - 1 12.000000000 -0.20219507530 - 2 10.500000000 0.33640105939 +1 12.000000000 -0.20219507530 +2 10.500000000 0.33640105939 S 1 - 1 3.9276062854 1.0000000 +1 3.9276062854 1.0000000 S 1 - 1 0.85976543258 1.0000000 +1 0.85976543258 1.0000000 S 1 - 1 0.39074087505 1.0000000 +1 0.39074087505 1.0000000 S 1 - 1 0.86387259879E-01 1.0000000 +1 0.86387259879E-01 1.0000000 S 1 - 1 0.32906200326E-01 1.0000000 +1 0.32906200326E-01 1.0000000 P 4 - 1 9.2056285646 0.43347689874E-01 - 2 4.8679632125 -0.21302479233 - 3 1.2442155792 0.48102127136 - 4 0.60390590312 0.53917858960 +1 9.2056285646 0.43347689874E-01 +2 4.8679632125 -0.21302479233 +3 1.2442155792 0.48102127136 +4 0.60390590312 0.53917858960 P 1 - 1 0.27967675553 1.0000000 +1 0.27967675553 1.0000000 P 1 - 1 0.90000000000E-01 1.0000000 +1 0.90000000000E-01 1.0000000 P 1 - 1 0.30000000000E-01 1.0000000 +1 0.30000000000E-01 1.0000000 D 3 - 1 4.6170975867 -0.13574476955E-01 - 2 1.5663438480 0.20374310496 - 3 0.66952425826 0.42997453105 +1 4.6170975867 -0.13574476955E-01 +2 1.5663438480 0.20374310496 +3 0.66952425826 0.42997453105 D 1 - 1 0.27140946867 1.0000000 +1 0.27140946867 1.0000000 D 1 - 1 0.10054426592 1.0000000 +1 0.10054426592 1.0000000 F 1 - 1 0.91801000000 1.0000000 +1 0.9180100 1.0000000 F 1 - 1 0.25820000000 1.0000000 +1 0.2582000 1.0000000 G 1 - 1 0.46829000000 1.0000000 +1 0.4682900 1.0000000 MOLYBDENUM S 2 - 1 14.000000000 -0.22490043406 - 2 12.500000000 0.33151248555 +1 14.000000000 -0.22490043406 +2 12.500000000 0.33151248555 S 1 - 1 4.0921501803 1.0000000 +1 4.0921501803 1.0000000 S 1 - 1 0.97053602586 1.0000000 +1 0.97053602586 1.0000000 S 1 - 1 0.44217620170 1.0000000 +1 0.44217620170 1.0000000 S 1 - 1 0.92915024334E-01 1.0000000 +1 0.92915024334E-01 1.0000000 S 1 - 1 0.35016314389E-01 1.0000000 +1 0.35016314389E-01 1.0000000 P 4 - 1 8.8931117915 0.69994449475E-01 - 2 5.4689112270 -0.23547141883 - 3 1.3548473007 0.46315460007 - 4 0.65494867461 0.48820184710 +1 8.8931117915 0.69994449475E-01 +2 5.4689112270 -0.23547141883 +3 1.3548473007 0.46315460007 +4 0.65494867461 0.48820184710 P 1 - 1 0.30428197472 1.0000000 +1 0.30428197472 1.0000000 P 1 - 1 0.10000000000 1.0000000 +1 0.10000000000 1.0000000 P 1 - 1 0.33000000000E-01 1.0000000 +1 0.33000000000E-01 1.0000000 D 3 - 1 5.0044445497 -0.21587364862E-01 - 2 1.7736823324 0.20958680086 - 3 0.76950591696 0.43730880599 +1 5.0044445497 -0.21587364862E-01 +2 1.7736823324 0.20958680086 +3 0.76950591696 0.43730880599 D 1 - 1 0.31530878939 1.0000000 +1 0.31530878939 1.0000000 D 1 - 1 0.11754374390 1.0000000 +1 0.11754374390 1.0000000 F 1 - 1 1.1805100000 1.0000000 +1 1.1805100 1.0000000 F 1 - 1 0.33348000000 1.0000000 +1 0.3334800 1.0000000 G 1 - 1 0.64670000000 1.0000000 +1 0.6467000 1.0000000 TECHNETIUM S 2 - 1 15.000000000 -0.19945408941 - 2 12.910581694 0.33689922245 +1 15.000000000 -0.19945408941 +2 12.910581694 0.33689922245 S 1 - 1 4.4493321158 1.0000000 +1 4.4493321158 1.0000000 S 1 - 1 1.0548409451 1.0000000 +1 1.0548409451 1.0000000 S 1 - 1 0.47909677246 1.0000000 +1 0.47909677246 1.0000000 S 1 - 1 0.99124162989E-01 1.0000000 +1 0.99124162989E-01 1.0000000 S 1 - 1 0.36882799789E-01 1.0000000 +1 0.36882799789E-01 1.0000000 P 4 - 1 10.027138011 0.61481602710E-01 - 2 5.8463419741 -0.23600729385 - 3 1.4968345491 0.47746483995 - 4 0.72934632066 0.50731543496 +1 10.027138011 0.61481602710E-01 +2 5.8463419741 -0.23600729385 +3 1.4968345491 0.47746483995 +4 0.72934632066 0.50731543496 P 1 - 1 0.33913558879 1.0000000 +1 0.33913558879 1.0000000 P 1 - 1 0.11000000000 1.0000000 +1 0.11000000000 1.0000000 P 1 - 1 0.35000000000E-01 1.0000000 +1 0.35000000000E-01 1.0000000 D 3 - 1 5.0906268699 -0.32176405405E-01 - 2 2.0156178510 0.21280802536 - 3 0.88113887240 0.44403309175 +1 5.0906268699 -0.32176405405E-01 +2 2.0156178510 0.21280802536 +3 0.88113887240 0.44403309175 D 1 - 1 0.36427094833 1.0000000 +1 0.36427094833 1.0000000 D 1 - 1 0.13678402297 1.0000000 +1 0.13678402297 1.0000000 F 1 - 1 1.4406400000 1.0000000 +1 1.4406400 1.0000000 F 1 - 1 0.40875000000 1.0000000 +1 0.4087500 1.0000000 G 1 - 1 0.82510000000 1.0000000 +1 0.8251000 1.0000000 RUTHENIUM S 2 - 1 16.000000000 -0.20634002919 - 2 13.910581694 0.33550437725 +1 16.000000000 -0.20634002919 +2 13.910581694 0.33550437725 S 1 - 1 4.7967971407 1.0000000 +1 4.7967971407 1.0000000 S 1 - 1 1.1555425594 1.0000000 +1 1.1555425594 1.0000000 S 1 - 1 0.52455741182 1.0000000 +1 0.52455741182 1.0000000 S 1 - 1 0.10734572646 1.0000000 +1 0.10734572646 1.0000000 S 1 - 1 0.39432760192E-01 1.0000000 +1 0.39432760192E-01 1.0000000 P 4 - 1 11.187208671 0.53225073263E-01 - 2 6.2477688734 -0.22731662050 - 3 1.6279472859 0.47869486056 - 4 0.79326493538 0.50213311567 +1 11.187208671 0.53225073263E-01 +2 6.2477688734 -0.22731662050 +3 1.6279472859 0.47869486056 +4 0.79326493538 0.50213311567 P 1 - 1 0.36707276865 1.0000000 +1 0.36707276865 1.0000000 P 1 - 1 0.11500000000 1.0000000 +1 0.11500000000 1.0000000 P 1 - 1 0.37000000000E-01 1.0000000 +1 0.37000000000E-01 1.0000000 D 3 - 1 5.7341846619 -0.35266111560E-01 - 2 2.2483686294 0.21802502222 - 3 0.98376978359 0.44709565013 +1 5.7341846619 -0.35266111560E-01 +2 2.2483686294 0.21802502222 +3 0.98376978359 0.44709565013 D 1 - 1 0.40379445583 1.0000000 +1 0.40379445583 1.0000000 D 1 - 1 0.14978618173 1.0000000 +1 0.14978618173 1.0000000 F 1 - 1 1.7077900000 1.0000000 +1 1.7077900 1.0000000 F 1 - 1 0.48442000000 1.0000000 +1 0.4844200 1.0000000 G 1 - 1 1.0093000000 1.0000000 +1 1.0093000 1.0000000 RHODIUM S 2 - 1 17.000000000 -0.16690803139 - 2 13.910581694 0.34235001652 +1 17.000000000 -0.16690803139 +2 13.910581694 0.34235001652 S 1 - 1 5.2481265288 1.0000000 +1 5.2481265288 1.0000000 S 1 - 1 1.2262575928 1.0000000 +1 1.2262575928 1.0000000 S 1 - 1 0.53930216349 1.0000000 +1 0.53930216349 1.0000000 S 1 - 1 0.10130730377 1.0000000 +1 0.10130730377 1.0000000 S 1 - 1 0.37124139005E-01 1.0000000 +1 0.37124139005E-01 1.0000000 P 4 - 1 11.767103631 0.59494859388E-01 - 2 6.7485133083 -0.23735853477 - 3 1.7502679834 0.49019334303 - 4 0.84321166133 0.50623933751 +1 11.767103631 0.59494859388E-01 +2 6.7485133083 -0.23735853477 +3 1.7502679834 0.49019334303 +4 0.84321166133 0.50623933751 P 1 - 1 0.38295544759 1.0000000 +1 0.38295544759 1.0000000 P 1 - 1 0.11500000000 1.0000000 +1 0.11500000000 1.0000000 P 1 - 1 0.37000000000E-01 1.0000000 +1 0.37000000000E-01 1.0000000 D 4 - 1 19.857830136 0.66960778187E-02 - 2 10.061378139 -0.21981738213E-01 - 3 2.2619546477 0.37918706236 - 4 0.97098845035 0.67289976592 +1 19.857830136 0.66960778187E-02 +2 10.061378139 -0.21981738213E-01 +3 2.2619546477 0.37918706236 +4 0.97098845035 0.67289976592 D 1 - 1 0.38391195297 1.0000000 +1 0.38391195297 1.0000000 D 1 - 1 0.13537026904 1.0000000 +1 0.13537026904 1.0000000 F 1 - 1 1.9750700000 1.0000000 +1 1.9750700 1.0000000 F 1 - 1 0.56009000000 1.0000000 +1 0.5600900 1.0000000 G 1 - 1 1.1935000000 1.0000000 +1 1.1935000 1.0000000 PALLADIUM S 2 - 1 18.000000000 -0.16605388598 - 2 14.662134308 0.34899955055 +1 18.000000000 -0.16605388598 +2 14.662134308 0.34899955055 S 1 - 1 5.6388709265 1.0000000 +1 5.6388709265 1.0000000 S 1 - 1 1.3198953252 1.0000000 +1 1.3198953252 1.0000000 S 1 - 1 0.57817908509 1.0000000 +1 0.57817908509 1.0000000 S 1 - 1 0.10352166239 1.0000000 +1 0.10352166239 1.0000000 S 1 - 1 0.37548442674E-01 1.0000000 +1 0.37548442674E-01 1.0000000 P 4 - 1 12.552899300 0.61728998206E-01 - 2 7.2444496380 -0.24178626753 - 3 1.8905941078 0.49453200915 - 4 0.90737168760 0.50454362626 +1 12.552899300 0.61728998206E-01 +2 7.2444496380 -0.24178626753 +3 1.8905941078 0.49453200915 +4 0.90737168760 0.50454362626 P 1 - 1 0.40877210813 1.0000000 +1 0.40877210813 1.0000000 P 1 - 1 0.11500000000 1.0000000 +1 0.11500000000 1.0000000 P 1 - 1 0.37000000000E-01 1.0000000 +1 0.37000000000E-01 1.0000000 D 4 - 1 22.357457575 0.39559479546E-02 - 2 10.682526382 -0.14039011601E-01 - 3 2.4858232550 0.24219476776 - 4 1.0735333903 0.42580283281 +1 22.357457575 0.39559479546E-02 +2 10.682526382 -0.14039011601E-01 +3 2.4858232550 0.24219476776 +4 1.0735333903 0.42580283281 D 1 - 1 0.42613842853 1.0000000 +1 0.42613842853 1.0000000 D 1 - 1 0.15046355385 1.0000000 +1 0.15046355385 1.0000000 F 1 - 1 2.2424600000 1.0000000 +1 2.2424600 1.0000000 F 1 - 1 0.63575000000 1.0000000 +1 0.6357500 1.0000000 G 1 - 1 1.3777000000 1.0000000 +1 1.3777000 1.0000000 SILVER S 2 - 1 19.000000000 -0.16600104141 - 2 15.428199933 0.35665095918 +1 19.000000000 -0.16600104141 +2 15.428199933 0.35665095918 S 1 - 1 6.0553507268 1.0000000 +1 6.0553507268 1.0000000 S 1 - 1 1.4162368935 1.0000000 +1 1.4162368935 1.0000000 S 1 - 1 0.61758635858 1.0000000 +1 0.61758635858 1.0000000 S 1 - 1 0.10474197431 1.0000000 +1 0.10474197431 1.0000000 S 1 - 1 0.37685106264E-01 1.0000000 +1 0.37685106264E-01 1.0000000 P 4 - 1 13.188180180 0.66928737147E-01 - 2 7.7952789138 -0.24735235409 - 3 2.0351571912 0.49154280216 - 4 0.98093914842 0.49741609006 +1 13.188180180 0.66928737147E-01 +2 7.7952789138 -0.24735235409 +3 2.0351571912 0.49154280216 +4 0.98093914842 0.49741609006 P 1 - 1 0.44451179958 1.0000000 +1 0.44451179958 1.0000000 P 1 - 1 0.13000000000 1.0000000 +1 0.13000000000 1.0000000 P 1 - 1 0.41200000000E-01 1.0000000 +1 0.41200000000E-01 1.0000000 D 4 - 1 25.784397351 0.35645063082E-02 - 2 11.396636755 -0.12984262784E-01 - 3 2.7345581361 0.24108826548 - 4 1.1873583605 0.42412330744 +1 25.784397351 0.35645063082E-02 +2 11.396636755 -0.12984262784E-01 +3 2.7345581361 0.24108826548 +4 1.1873583605 0.42412330744 D 1 - 1 0.47316910566 1.0000000 +1 0.47316910566 1.0000000 D 1 - 1 0.16746017986 1.0000000 +1 0.16746017986 1.0000000 F 1 - 1 2.5100300000 1.0000000 +1 2.5100300 1.0000000 F 1 - 1 0.71142000000 1.0000000 +1 0.7114200 1.0000000 G 1 - 1 1.5619000000 1.0000000 +1 1.5619000 1.0000000 CADMIUM S 2 - 1 20.000000000 -0.17401196927 - 2 16.309051661 0.37137277194 +1 20.000000000 -0.17401196927 +2 16.309051661 0.37137277194 S 1 - 1 6.4512709901 1.0000000 +1 6.4512709901 1.0000000 S 1 - 1 1.5350047390 1.0000000 +1 1.5350047390 1.0000000 S 1 - 1 0.68983631523 1.0000000 +1 0.68983631523 1.0000000 S 1 - 1 0.13475720977 1.0000000 +1 0.13475720977 1.0000000 S 1 - 1 0.47416874527E-01 1.0000000 +1 0.47416874527E-01 1.0000000 P 4 - 1 14.000681404 0.69333062793E-01 - 2 8.3094019872 -0.25420103681 - 3 2.2020058122 0.49200980368 - 4 1.0779246137 0.49702118131 +1 14.000681404 0.69333062793E-01 +2 8.3094019872 -0.25420103681 +3 2.2020058122 0.49200980368 +4 1.0779246137 0.49702118131 P 1 - 1 0.50111879846 1.0000000 +1 0.50111879846 1.0000000 P 1 - 1 0.16000000000 1.0000000 +1 0.16000000000 1.0000000 P 1 - 1 0.51600000000E-01 1.0000000 +1 0.51600000000E-01 1.0000000 D 4 - 1 30.380789793 0.32545123835E-02 - 2 11.474551578 -0.14212074843E-01 - 3 3.0507394903 0.24961756436 - 4 1.3622028524 0.44905635176 +1 30.380789793 0.32545123835E-02 +2 11.474551578 -0.14212074843E-01 +3 3.0507394903 0.24961756436 +4 1.3622028524 0.44905635176 D 1 - 1 0.56399409888 1.0000000 +1 0.56399409888 1.0000000 D 1 - 1 0.20916686535 1.0000000 +1 0.20916686535 1.0000000 F 1 - 1 2.8400100000 1.0000000 +1 2.8400100 1.0000000 F 1 - 1 0.82048000000 1.0000000 +1 0.8204800 1.0000000 G 1 - 1 1.7896000000 1.0000000 +1 1.7896000 1.0000000 INDIUM S 4 - 1 847.79276774 0.12432052471E-03 - 2 72.041054824 0.23600367607E-02 - 3 41.061316522 -0.85588299453E-02 - 4 12.407609713 0.62952032489 +1 847.79276774 0.12432052471E-03 +2 72.041054824 0.23600367607E-02 +3 41.061316522 -0.85588299453E-02 +4 12.407609713 0.62952032489 S 2 - 1 11.640316941 1.5543429200 - 2 6.3695642727 0.67492488361 +1 11.640316941 1.5543429200 +2 6.3695642727 0.67492488361 S 1 - 1 1.7063236353 1.0000000 +1 1.7063236353 1.0000000 S 1 - 1 0.78666967936 1.0000000 +1 0.78666967936 1.0000000 S 1 - 1 0.16965196873 1.0000000 +1 0.16965196873 1.0000000 S 1 - 1 0.62074858667E-01 1.0000000 +1 0.62074858667E-01 1.0000000 S 1 - 1 0.21521728159E-01 1.0000000 +1 0.21521728159E-01 1.0000000 P 3 - 1 268.28136685 0.11542193636E-03 - 2 14.781553782 0.77779830292E-01 - 3 8.8041476194 -0.28332389472 +1 268.28136685 0.11542193636E-03 +2 14.781553782 0.77779830292E-01 +3 8.8041476194 -0.28332389472 P 3 - 1 2.3717277227 0.47896111744 - 2 1.1927065422 0.48293819961 - 3 0.58352812041 0.16843883728 +1 2.3717277227 0.47896111744 +2 1.1927065422 0.48293819961 +3 0.58352812041 0.16843883728 P 1 - 1 0.23280968310 1.0000000 +1 0.23280968310 1.0000000 P 1 - 1 0.88674065208E-01 1.0000000 +1 0.88674065208E-01 1.0000000 P 1 - 1 0.33598828267E-01 1.0000000 +1 0.33598828267E-01 1.0000000 D 6 - 1 94.282575063 0.43652729696E-03 - 2 19.716431102 0.63918753088 - 3 19.600106824 -0.64663115577 - 4 3.5643186737 0.21187579614 - 5 1.7017801400 0.42129321741 - 6 0.76456615531 0.38418127707 +1 94.282575063 0.43652729696E-03 +2 19.716431102 0.63918753088 +3 19.600106824 -0.64663115577 +4 3.5643186737 0.21187579614 +5 1.7017801400 0.42129321741 +6 0.76456615531 0.38418127707 D 1 - 1 0.31826765584 1.0000000 +1 0.31826765584 1.0000000 D 1 - 1 0.10000000000 1.0000000 +1 0.10000000000 1.0000000 D 1 - 1 0.32239251448E-01 1.0000000 +1 0.32239251448E-01 1.0000000 F 1 - 1 0.26415991000 1.0000000 +1 0.9000000 1.0000000 F 1 - 1 0.90000000000 1.0000000 +1 0.26415991 1.0000000 TIN S 4 - 1 1577.0715931 0.17042767713E-03 - 2 235.26601078 0.81467057272E-03 - 3 38.206330645 -0.39057904293E-02 - 4 13.097031765 0.53245922343 +1 1577.0715931 0.17042767713E-03 +2 235.26601078 0.81467057272E-03 +3 38.206330645 -0.39057904293E-02 +4 13.097031765 0.53245922343 S 2 - 1 11.681492759 1.5435287275 - 2 5.9647604361 0.76421510041 +1 11.681492759 1.5435287275 +2 5.9647604361 0.76421510041 S 1 - 1 1.8891070740 1.0000000 +1 1.8891070740 1.0000000 S 1 - 1 0.88514080630 1.0000000 +1 0.88514080630 1.0000000 S 1 - 1 0.20500105152 1.0000000 +1 0.20500105152 1.0000000 S 1 - 1 0.76748551032E-01 1.0000000 +1 0.76748551032E-01 1.0000000 S 1 - 1 0.29138072540E-01 1.0000000 +1 0.29138072540E-01 1.0000000 P 3 - 1 221.55767496 0.31125177983E-03 - 2 21.084021433 0.31108097016E-01 - 3 8.7600138521 -0.27571560918 +1 221.55767496 0.31125177983E-03 +2 21.084021433 0.31108097016E-01 +3 8.7600138521 -0.27571560918 P 3 - 1 2.5912909722 0.45912328666 - 2 1.3426801157 0.49682867217 - 3 0.67732735829 0.18962377821 +1 2.5912909722 0.45912328666 +2 1.3426801157 0.49682867217 +3 0.67732735829 0.18962377821 P 1 - 1 0.29418756752 1.0000000 +1 0.29418756752 1.0000000 P 1 - 1 0.11863762052 1.0000000 +1 0.11863762052 1.0000000 P 1 - 1 0.46215750632E-01 1.0000000 +1 0.46215750632E-01 1.0000000 D 6 - 1 108.33210154 0.46561853277E-03 - 2 23.703936630 0.54063163067E-01 - 3 22.339843906 -0.58928768877E-01 - 4 4.0874834028 0.19588500896 - 5 1.9737354146 0.42301799185 - 6 0.90158257692 0.39252716176 +1 108.33210154 0.46561853277E-03 +2 23.703936630 0.54063163067E-01 +3 22.339843906 -0.58928768877E-01 +4 4.0874834028 0.19588500896 +5 1.9737354146 0.42301799185 +6 0.90158257692 0.39252716176 D 1 - 1 0.38237153649 1.0000000 +1 0.38237153649 1.0000000 D 1 - 1 0.12000000000 1.0000000 +1 0.12000000000 1.0000000 D 1 - 1 0.42090514124E-01 1.0000000 +1 0.42090514124E-01 1.0000000 F 1 - 1 0.29392848500 1.0000000 +1 1.0000000 1.0000000 F 1 - 1 1.0000000000 1.0000000 +1 0.2939284850 1.0000000 ANTIMONY S 4 - 1 1612.4199933 0.28540380783E-03 - 2 238.84452097 0.13393778746E-02 - 3 23.998118809 -0.49388154574E-01 - 4 15.193124213 0.43392227254 +1 1612.4199933 0.28540380783E-03 +2 238.84452097 0.13393778746E-02 +3 23.998118809 -0.49388154574E-01 +4 15.193124213 0.43392227254 S 2 - 1 11.736409733 0.92125519965 - 2 6.5259774794 0.79235280226 +1 11.736409733 0.92125519965 +2 6.5259774794 0.79235280226 S 1 - 1 2.0247451872 1.0000000 +1 2.0247451872 1.0000000 S 1 - 1 0.97113418587 1.0000000 +1 0.97113418587 1.0000000 S 1 - 1 0.24254333998 1.0000000 +1 0.24254333998 1.0000000 S 1 - 1 0.92206608177E-01 1.0000000 +1 0.92206608177E-01 1.0000000 S 1 - 1 0.36577483213E-01 1.0000000 +1 0.36577483213E-01 1.0000000 P 3 - 1 215.68393354 0.26051823221E-03 - 2 16.374479088 0.73728000195E-01 - 3 9.7216283345 -0.27230028128 +1 215.68393354 0.26051823221E-03 +2 16.374479088 0.73728000195E-01 +3 9.7216283345 -0.27230028128 P 3 - 1 2.7982643154 0.46472692374 - 2 1.4711045033 0.50364242075 - 3 0.75165385301 0.18706666294 +1 2.7982643154 0.46472692374 +2 1.4711045033 0.50364242075 +3 0.75165385301 0.18706666294 P 1 - 1 0.33168699849 1.0000000 +1 0.33168699849 1.0000000 P 1 - 1 0.13931606366 1.0000000 +1 0.13931606366 1.0000000 P 1 - 1 0.56399307526E-01 1.0000000 +1 0.56399307526E-01 1.0000000 D 6 - 1 115.90312253 0.53140915051E-03 - 2 30.474233720 0.59411139166E-02 - 3 18.228418239 -0.10563706947E-01 - 4 4.3291456646 0.20348177341 - 5 2.1294818496 0.42748378928 - 6 0.99682636692 0.38539560809 +1 115.90312253 0.53140915051E-03 +2 30.474233720 0.59411139166E-02 +3 18.228418239 -0.10563706947E-01 +4 4.3291456646 0.20348177341 +5 2.1294818496 0.42748378928 +6 0.99682636692 0.38539560809 D 1 - 1 0.43347239863 1.0000000 +1 0.43347239863 1.0000000 D 1 - 1 0.14000000000 1.0000000 +1 0.14000000000 1.0000000 D 1 - 1 0.51699812575E-01 1.0000000 +1 0.51699812575E-01 1.0000000 F 1 - 1 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0.27225198801 1.0000000 +1 0.27225198801 1.0000000 P 1 - 1 0.65000000000E-01 1.0000000 +1 0.06500000000 1.0000000 P 1 - 1 0.27701105074E-01 1.0000000 +1 0.27701105074E-01 1.0000000 D 3 - 1 3.9738796278 -0.52799310714E-01 - 2 1.4528884813 0.18558319471 - 3 0.61042908544 0.42959071631 +1 3.9738796278 -0.52799310714E-01 +2 1.4528884813 0.18558319471 +3 0.61042908544 0.42959071631 D 1 - 1 0.24216276510 1.0000000 +1 0.24216276510 1.0000000 D 1 - 1 0.87909318337E-01 1.0000000 +1 0.87909318337E-01 1.0000000 F 1 - 1 0.67066000000 1.0000000 +1 0.6706600 1.0000000 F 1 - 1 0.21031000000 1.0000000 +1 0.2103100 1.0000000 G 1 - 1 0.40165000000 1.0000000 +1 0.4016500 1.0000000 TUNGSTEN S 3 - 1 30.000000000 0.32246483410 - 2 27.000000000 -0.46692257214 - 3 13.078045684 0.42699563776 +1 30.000000000 0.32246483410 +2 27.000000000 -0.46692257214 +3 13.078045684 0.42699563776 S 1 - 1 4.8100449717 1.0000000 +1 4.8100449717 1.0000000 S 1 - 1 0.98497804263 1.0000000 +1 0.98497804263 1.0000000 S 1 - 1 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-0.16290720099 +2 14.415830698 0.23483212987 +3 5.7597608991 -0.30305337176 +4 1.5008913108 0.55512982069 P 1 - 1 0.72348035957 1.0000000 +1 0.72348035957 1.0000000 P 1 - 1 0.32785980328 1.0000000 +1 0.32785980328 1.0000000 P 1 - 1 0.56000000000E-01 1.0000000 +1 0.56000000000E-01 1.0000000 P 1 - 1 0.22945585397E-01 1.0000000 +1 0.22945585397E-01 1.0000000 D 4 - 1 8.6321692504 0.75000099949E-01 - 2 6.5898192302 -0.17326965173 - 3 1.5808379663 0.55065196913 - 4 0.71827834905 0.85273641436 +1 8.6321692504 0.75000099949E-01 +2 6.5898192302 -0.17326965173 +3 1.5808379663 0.55065196913 +4 0.71827834905 0.85273641436 D 1 - 1 0.30571851998 1.0000000 +1 0.30571851998 1.0000000 D 1 - 1 0.11827071879 1.0000000 +1 0.11827071879 1.0000000 F 1 - 1 1.1885700000 1.0000000 +1 1.1885700 1.0000000 F 1 - 1 0.38426000000 1.0000000 +1 0.3842600 1.0000000 G 1 - 1 0.88556000000 1.0000000 +1 0.8855600 1.0000000 PLATINUM S 3 - 1 30.000000000 0.27148263900 - 2 27.000000000 -0.42226758774 - 3 14.408318564 0.44361581995 +1 30.000000000 0.27148263900 +2 27.000000000 -0.42226758774 +3 14.408318564 0.44361581995 S 1 - 1 5.5335788010 1.0000000 +1 5.5335788010 1.0000000 S 1 - 1 1.2986438223 1.0000000 +1 1.2986438223 1.0000000 S 1 - 1 0.58759393108 1.0000000 +1 0.58759393108 1.0000000 S 1 - 1 0.13845587261 1.0000000 +1 0.13845587261 1.0000000 S 1 - 1 0.49204459888E-01 1.0000000 +1 0.49204459888E-01 1.0000000 P 4 - 1 15.500000000 -0.15672718629 - 2 14.000000000 0.23853412989 - 3 6.1161212339 -0.31041379733 - 4 1.5715586385 0.56473525089 +1 15.500000000 -0.15672718629 +2 14.000000000 0.23853412989 +3 6.1161212339 -0.31041379733 +4 1.5715586385 0.56473525089 P 1 - 1 0.75132510781 1.0000000 +1 0.75132510781 1.0000000 P 1 - 1 0.33306466812 1.0000000 +1 0.33306466812 1.0000000 P 1 - 1 0.57000000000E-01 1.0000000 +1 0.57000000000E-01 1.0000000 P 1 - 1 0.20441532514E-01 1.0000000 +1 0.20441532514E-01 1.0000000 D 4 - 1 8.3207937611 0.62945798646E-01 - 2 7.4207226520 -0.90271847072E-01 - 3 1.6570410639 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14.000000000 -0.23609813183 - 3 6.4227368205 0.31458896948 - 4 1.6595601681 -0.57279670446 +1 15.500000000 0.15001711880 +2 14.000000000 -0.23609813183 +3 6.4227368205 0.31458896948 +4 1.6595601681 -0.57279670446 P 1 - 1 0.79402913993 1.0000000 +1 0.79402913993 1.0000000 P 1 - 1 0.35125155397 1.0000000 +1 0.35125155397 1.0000000 P 1 - 1 0.45000000000E-01 1.0000000 +1 0.11801737494 1.0000000 P 1 - 1 0.11801737494 1.0000000 +1 0.45000000000E-01 1.0000000 D 4 - 1 9.5524098656 0.40145559502E-01 - 2 7.2698886937 -0.93690906606E-01 - 3 1.7746496789 0.31746282317 - 4 0.79960541055 0.46795192483 +1 9.5524098656 0.40145559502E-01 +2 7.2698886937 -0.93690906606E-01 +3 1.7746496789 0.31746282317 +4 0.79960541055 0.46795192483 D 1 - 1 0.33252279372 1.0000000 +1 0.33252279372 1.0000000 D 1 - 1 0.12445133105 1.0000000 +1 0.12445133105 1.0000000 F 1 - 1 1.4246900000 1.0000000 +1 1.4246900 1.0000000 F 1 - 1 0.46834000000 1.0000000 +1 0.4683400 1.0000000 G 1 - 1 1.1469000000 1.0000000 +1 1.1469000 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0.60299307803E-01 1.0000000 P 1 - 1 0.60299307803E-01 1.0000000 +1 0.36087619349E-01 1.0000000 D 4 - 1 10.028197701 0.39922353165E-01 - 2 7.5920661493 -0.94774230522E-01 - 3 1.9144256118 0.31164157463 - 4 0.88641552102 0.45567078406 +1 10.028197701 0.39922353165E-01 +2 7.5920661493 -0.94774230522E-01 +3 1.9144256118 0.31164157463 +4 0.88641552102 0.45567078406 D 1 - 1 0.38154235320 1.0000000 +1 0.38154235320 1.0000000 D 1 - 1 0.14880740086 1.0000000 +1 0.14880740086 1.0000000 F 1 - 1 1.5521700000 1.0000000 +1 1.5521700 1.0000000 F 1 - 1 0.52431000000 1.0000000 +1 0.5243100 1.0000000 G 1 - 1 1.2895000000 1.0000000 +1 1.2895000 1.0000000 THALLIUM S 4 - 1 729.65038145 0.13672829828E-03 - 2 46.665548707 0.60443439951E-02 - 3 20.970448726 -0.20022066697 - 4 14.149588677 0.40801678488 +1 729.65038145 0.13672829828E-03 +2 46.665548707 0.60443439951E-02 +3 20.970448726 -0.20022066697 +4 14.149588677 0.40801678488 S 2 - 1 20.730134285 -0.71861135918E-01 - 2 6.1527631309 0.98057508445 +1 20.730134285 -0.71861135918E-01 +2 6.1527631309 0.98057508445 S 1 - 1 1.5757324480 1.0000000 +1 1.5757324480 1.0000000 S 1 - 1 0.74980169458 1.0000000 +1 0.74980169458 1.0000000 S 1 - 1 0.19536816194 1.0000000 +1 0.19536816194 1.0000000 S 1 - 1 0.70878767298E-01 1.0000000 +1 0.70878767298E-01 1.0000000 S 1 - 1 0.21250403123E-01 1.0000000 +1 0.21250403123E-01 1.0000000 P 3 - 1 15.383852616 0.61717949180 - 2 14.814929544 -0.72859235151 - 3 6.7261253658 0.40438195364 +1 15.383852616 0.61717949180 +2 14.814929544 -0.72859235151 +3 6.7261253658 0.40438195364 P 3 - 1 1.9626182149 0.43157661160 - 2 1.0331857851 0.39230403853 - 3 0.53837445996 0.14007406820 +1 1.9626182149 0.43157661160 +2 1.0331857851 0.39230403853 +3 0.53837445996 0.14007406820 P 1 - 1 0.24446611676 1.0000000 +1 0.24446611676 1.0000000 P 1 - 1 0.90785377260E-01 1.0000000 +1 0.90785377260E-01 1.0000000 P 1 - 1 0.33401321498E-01 1.0000000 +1 0.33401321498E-01 1.0000000 D 6 - 1 57.606819928 0.16054811114E-03 - 2 9.7368866667 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20.222637612 -0.83541883299E-01 +2 6.4767324865 0.97910892388 S 1 - 1 1.6600600927 1.0000000 +1 1.6600600927 1.0000000 S 1 - 1 0.80431655001 1.0000000 +1 0.80431655001 1.0000000 S 1 - 1 0.22627039020 1.0000000 +1 0.22627039020 1.0000000 S 1 - 1 0.84014530665E-01 1.0000000 +1 0.84014530665E-01 1.0000000 S 1 - 1 0.28533321717E-01 1.0000000 +1 0.28533321717E-01 1.0000000 P 3 - 1 15.189102118 0.61952303583 - 2 14.693144415 -0.72498497086 - 3 6.8705890048 0.37680007984 +1 15.189102118 0.61952303583 +2 14.693144415 -0.72498497086 +3 6.8705890048 0.37680007984 P 3 - 1 2.2021426123 0.40196284806 - 2 1.2209125119 0.46058131862 - 3 0.63367559815 0.19367655397 +1 2.2021426123 0.40196284806 +2 1.2209125119 0.46058131862 +3 0.63367559815 0.19367655397 P 1 - 1 0.28202837058 1.0000000 +1 0.28202837058 1.0000000 P 1 - 1 0.11333375666 1.0000000 +1 0.11333375666 1.0000000 P 1 - 1 0.43948707430E-01 1.0000000 +1 0.43948707430E-01 1.0000000 D 6 - 1 61.315369628 0.33870800787E-03 - 2 12.372195840 0.13788683942E-01 - 3 6.9254944983 -0.75979608103E-01 - 4 2.3319539939 0.28113784298 - 5 1.2108730003 0.44474512269 - 6 0.60090478506 0.35326874351 +1 61.315369628 0.33870800787E-03 +2 12.372195840 0.13788683942E-01 +3 6.9254944983 -0.75979608103E-01 +4 2.3319539939 0.28113784298 +5 1.2108730003 0.44474512269 +6 0.60090478506 0.35326874351 D 1 - 1 0.28135869813 1.0000000 +1 0.28135869813 1.0000000 D 1 - 1 0.11500000000 1.0000000 +1 0.11500000000 1.0000000 D 1 - 1 0.40071342706E-01 1.0000000 +1 0.40071342706E-01 1.0000000 F 1 - 1 0.28962000000 1.0000000 +1 1.0000000 1.0000000 F 1 - 1 1.0000000000 1.0000000 +1 0.2896200 1.0000000 BISMUTH S 4 - 1 716.41435310 0.31254307133E-03 - 2 83.806059047 0.17624768946E-02 - 3 21.116962853 -0.21910983437 - 4 15.491448187 0.40411224931 +1 716.41435310 0.31254307133E-03 +2 83.806059047 0.17624768946E-02 +3 21.116962853 -0.21910983437 +4 15.491448187 0.40411224931 S 2 - 1 23.239855029 -0.68255758685E-01 - 2 6.6474255000 0.97888046471 +1 23.239855029 -0.68255758685E-01 +2 6.6474255000 0.97888046471 S 1 - 1 1.7617744005 1.0000000 +1 1.7617744005 1.0000000 S 1 - 1 0.87252866000 1.0000000 +1 0.87252866000 1.0000000 S 1 - 1 0.25618895997 1.0000000 +1 0.25618895997 1.0000000 S 1 - 1 0.97073913006E-01 1.0000000 +1 0.97073913006E-01 1.0000000 S 1 - 1 0.35808906242E-01 1.0000000 +1 0.35808906242E-01 1.0000000 P 3 - 1 15.249644669 0.74560356000 - 2 14.846176053 -0.85578637338 - 3 7.0636826784 0.40149159592 +1 15.249644669 0.74560356000 +2 14.846176053 -0.85578637338 +3 7.0636826784 0.40149159592 P 3 - 1 2.5881255616 0.35542729633 - 2 1.5020208499 0.63976991890 - 3 0.76732724388 0.32332773839 +1 2.5881255616 0.35542729633 +2 1.5020208499 0.63976991890 +3 0.76732724388 0.32332773839 P 1 - 1 0.32797648982 1.0000000 +1 0.32797648982 1.0000000 P 1 - 1 0.13820335991 1.0000000 +1 0.13820335991 1.0000000 P 1 - 1 0.55137330969E-01 1.0000000 +1 0.55137330969E-01 1.0000000 D 6 - 1 66.404481948 0.38102878348E-03 - 2 13.858426961 0.10746152442E-01 - 3 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7.4596585430 -0.47336848377 P 1 - 1 0.42186356565 1.0000000 +1 0.42186356565 1.0000000 P 1 - 1 0.17757132268 1.0000000 +1 0.17757132268 1.0000000 P 1 - 1 0.69670886939E-01 1.0000000 +1 0.69670886939E-01 1.0000000 P 1 - 1 0.20397906578E-01 1.0000000 +1 0.20397906578E-01 1.0000000 D 6 - 1 70.619633393 0.59974022914E-03 - 2 16.212096478 0.93445952839E-02 - 3 7.3607401479 -0.70748413897E-01 - 4 2.9309052592 0.24037366077 - 5 1.6085414823 0.41841372624 - 6 0.84194162715 0.32832651044 +1 70.619633393 0.59974022914E-03 +2 16.212096478 0.93445952839E-02 +3 7.3607401479 -0.70748413897E-01 +4 2.9309052592 0.24037366077 +5 1.6085414823 0.41841372624 +6 0.84194162715 0.32832651044 D 1 - 1 0.41335677957 1.0000000 +1 0.41335677957 1.0000000 D 1 - 1 0.17400000000 1.0000000 +1 0.17400000000 1.0000000 D 1 - 1 0.59789898654E-01 1.0000000 +1 0.59789898654E-01 1.0000000 F 1 - 1 0.37408000000 1.0000000 +1 1.8000000 1.0000000 F 1 - 1 1.8000000000 1.0000000 +1 0.3740800 1.0000000 RADON S 5 - 1 5187.7442468 0.16097034848E-03 - 2 768.14491207 0.10508214789E-02 - 3 159.35182065 0.27375438093E-02 - 4 21.863432724 -0.55045904905 - 5 18.388689978 0.78321373922 +1 5187.7442468 0.16097034848E-03 +2 768.14491207 0.10508214789E-02 +3 159.35182065 0.27375438093E-02 +4 21.863432724 -0.55045904905 +5 18.388689978 0.78321373922 S 2 - 1 24.816226448 -0.82636797204E-01 - 2 7.2923301677 1.0926256000 +1 24.816226448 -0.82636797204E-01 +2 7.2923301677 1.0926256000 S 1 - 1 2.0850437166 1.0000000 +1 2.0850437166 1.0000000 S 1 - 1 1.0915245945 1.0000000 +1 1.0915245945 1.0000000 S 1 - 1 0.34915708428 1.0000000 +1 0.34915708428 1.0000000 S 1 - 1 0.13648422952 1.0000000 +1 0.13648422952 1.0000000 S 1 - 1 0.46837581728E-01 1.0000000 -P 3 - 1 194.68918723 0.26265814046E-03 - 2 11.210013525 0.19952302621 - 3 7.5298316489 -0.45994479561 +1 0.46837581728E-01 1.0000000 P 4 - 1 9.0845000304 -0.23093917426 - 2 6.2631489717 0.39747614192 - 3 2.2545193734 0.83026693838 - 4 1.1180666918 0.51467013112 +1 9.0845000304 -0.23093917426 +2 6.2631489717 0.39747614192 +3 2.2545193734 0.83026693838 +4 1.1180666918 0.51467013112 +P 3 +1 194.68918723 0.26265814046E-03 +2 11.210013525 0.19952302621 +3 7.5298316489 -0.45994479561 P 1 - 1 0.47444492594 1.0000000 +1 0.47444492594 1.0000000 P 1 - 1 0.20172354616 1.0000000 +1 0.20172354616 1.0000000 P 1 - 1 0.79503144392E-01 1.0000000 +1 0.79503144392E-01 1.0000000 P 1 - 1 0.22264519316E-01 1.0000000 +1 0.22264519316E-01 1.0000000 D 6 - 1 75.302723665 0.73590238429E-03 - 2 17.965913830 0.89490827389E-02 - 3 7.3741298033 -0.76641663693E-01 - 4 3.2296258578 0.22975404602 - 5 1.7937840508 0.43991495311 - 6 0.94633319732 0.35259395198 +1 75.302723665 0.73590238429E-03 +2 17.965913830 0.89490827389E-02 +3 7.3741298033 -0.76641663693E-01 +4 3.2296258578 0.22975404602 +5 1.7937840508 0.43991495311 +6 0.94633319732 0.35259395198 D 1 - 1 0.46860482223 1.0000000 +1 0.46860482223 1.0000000 D 1 - 1 0.20000000000 1.0000000 +1 0.20000000000 1.0000000 D 1 - 1 0.68815941916E-01 1.0000000 +1 0.68815941916E-01 1.0000000 F 1 - 1 0.41806000000 1.0000000 +1 2.1000000 1.0000000 F 1 - 1 2.1000000000 1.0000000 - +1 0.4180600 1.0000000 +$END +$ECP +RB-ECP GEN 28 3 +1 ----- f-ul potential ----- + -12.3169000 2 3.8431140 +3 ----- s-f potential ----- + 89.5001980 2 5.0365510 + 0.4937610 2 1.9708490 + 12.3169000 2 3.8431140 +3 ----- p-f potential ----- + 58.5689740 2 4.2583410 + 0.4317910 2 1.4707090 + 12.3169000 2 3.8431140 +3 ----- d-f potential ----- + 26.2248980 2 3.0231270 + 0.9628390 2 0.6503830 + 12.3169000 2 3.8431140 +SR-ECP GEN 28 3 +1 ----- f-ul potential ----- + -15.8059920 2 4.6339750 +3 ----- s-f potential ----- + 135.4794300 2 7.4000740 + 17.5344630 2 3.6063790 + 15.8059920 2 4.6339750 +3 ----- p-f potential ----- + 88.3597090 2 6.4848680 + 15.3943720 2 3.2880530 + 15.8059920 2 4.6339750 +3 ----- d-f potential ----- + 29.8889870 2 4.6228410 + 6.6594140 2 2.2469040 + 15.8059920 2 4.6339750 +Y-ECP GEN 28 3 +2 ----- f-ul potential ----- + -19.12219811 2 6.5842120 + -2.43637543 2 3.2921060 +4 ----- s-f potential ----- + 135.15384412 2 7.4880494 + 15.55244130 2 3.7440247 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- p-f potential ----- + 87.78499167 2 6.4453772 + 11.56406599 2 3.2226886 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- d-f potential ----- + 29.70100072 2 4.6584472 + 5.53996847 2 2.3292236 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +ZR-ECP GEN 28 3 +2 ----- f-ul potential ----- + -21.09377605 2 7.5400000 + -3.08069427 2 3.7700000 +4 ----- s-f potential ----- + 150.26759106 2 8.2000000 + 18.97621650 2 4.0897278 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- p-f potential ----- + 99.62212372 2 7.1100000 + 14.16873329 2 3.5967980 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- d-f potential ----- + 35.04512355 2 5.3500000 + 6.11125948 2 2.4918215 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +NB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -22.92954996 2 8.4900000 + -3.66630986 2 4.2500000 +4 ----- s-f potential ----- + 165.17914349 2 8.9000000 + 21.99297437 2 4.4300000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- p-f potential ----- + 111.79441445 2 7.7700000 + 16.63348326 2 3.9600000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- d-f potential ----- + 38.11224880 2 6.0500000 + 8.03916727 2 2.8400000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +MO-ECP GEN 28 3 +2 ----- f-ul potential ----- + -24.80517707 2 9.4500000 + -4.15378155 2 4.7200000 +4 ----- s-f potential ----- + 180.10310850 2 9.7145938 + 24.99722791 2 4.6805004 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- p-f potential ----- + 123.77275231 2 8.1421366 + 19.53022800 2 4.6259863 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- d-f potential ----- + 48.37502229 2 6.6184148 + 8.89205274 2 3.2487516 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +TC-ECP GEN 28 3 +2 ----- f-ul potential ----- + -26.56244747 2 10.4000000 + -4.58568054 2 5.2000000 +4 ----- s-f potential ----- + 195.15916591 2 10.4223462 + 28.09260333 2 5.0365160 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- p-f potential ----- + 135.28456622 2 8.9504494 + 21.80650430 2 4.8544394 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- d-f potential ----- + 54.32972942 2 6.9456968 + 11.15506795 2 3.9705849 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +RU-ECP GEN 28 3 +2 ----- f-ul potential ----- + -28.34061627 2 11.3600000 + -4.94462923 2 5.6800000 +4 ----- s-f potential ----- + 209.82297122 2 11.1052693 + 30.65472642 2 5.4147454 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- p-f potential ----- + 146.33618228 2 9.7712707 + 24.12787723 2 5.0739908 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- d-f potential ----- + 67.51589667 2 7.6714231 + 9.87010415 2 4.1365647 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +RH-ECP GEN 28 3 +2 ----- f-ul potential ----- + -30.09345572 2 12.3100000 + -5.21848192 2 6.1600000 +4 ----- s-f potential ----- + 225.34775353 2 11.7200000 + 32.82318898 2 5.8200000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- p-f potential ----- + 158.70941159 2 10.4200000 + 26.44410049 2 5.4500000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- d-f potential ----- + 62.75862572 2 8.8200000 + 10.97871947 2 3.8700000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +PD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -31.92955431 2 13.2700000 + -5.39821694 2 6.6300000 +4 ----- s-f potential ----- + 240.22904033 2 12.4300000 + 35.17194347 2 6.1707594 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- p-f potential ----- + 170.41727605 2 11.0800000 + 28.47213287 2 5.8295541 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- d-f potential ----- + 69.01384488 2 9.5100000 + 11.75086158 2 4.1397811 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +AG-ECP GEN 28 3 +2 ----- f-ul potential ----- + -33.68992012 2 14.2200000 + -5.53112021 2 7.1100000 +4 ----- s-f potential ----- + 255.13936452 2 13.1300000 + 36.86612154 2 6.5100000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- p-f potential ----- + 182.18186871 2 11.7400000 + 30.35775148 2 6.2000000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- d-f potential ----- + 73.71926087 2 10.2100000 + 12.50211712 2 4.3800000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +CD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -35.47662555 2 15.1847957 + -5.61767685 2 7.5923978 +4 ----- s-f potential ----- + 270.00948324 2 13.8358689 + 38.76730798 2 6.8572704 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- p-f potential ----- + 193.82962939 2 12.4049710 + 31.89652523 2 6.5677995 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- d-f potential ----- + 79.19364700 2 10.8969253 + 13.23082674 2 4.6411649 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +IN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -13.72807800 2 12.53905600 + -18.20686600 2 12.55256100 +4 ----- s-f potential ----- + 281.12235000 2 15.39282200 + 61.90147000 2 8.05586400 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- p-f potential ----- + 67.46215400 2 13.92867200 + 134.94925000 2 13.34723400 + 14.74614000 2 7.61413200 + 29.63926200 2 7.31836500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- d-f potential ----- + 35.49325400 2 14.03471500 + 53.17877300 2 14.51161600 + 9.17728100 2 5.55055000 + 12.39241000 2 5.05941500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +SN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -12.57633300 2 12.28234800 + -16.59594400 2 12.27215000 +4 ----- s-f potential ----- + 279.98868200 2 17.42041400 + 62.37781000 2 7.63115500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- p-f potential ----- + 66.16252300 2 16.13102400 + 132.17439600 2 15.62807700 + 16.33941700 2 7.32560800 + 32.48895900 2 6.94251900 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- d-f potential ----- + 36.38744100 2 15.51497600 + 54.50784100 2 15.18816000 + 8.69682300 2 5.45602400 + 12.84020800 2 5.36310500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +SB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.36680100 2 14.44497800 + -20.29613800 2 14.44929500 +4 ----- s-f potential ----- + 281.07158100 2 16.33086500 + 61.71660400 2 8.55654200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- p-f potential ----- + 67.45738000 2 14.47033700 + 134.93350300 2 13.81619400 + 14.71634400 2 8.42492400 + 29.51851200 2 8.09272800 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- d-f potential ----- + 35.44781500 2 14.88633100 + 53.14346600 2 15.14631900 + 9.17922300 2 5.90826700 + 13.24025300 2 5.59432200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +TE-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.74545000 2 15.20616800 + -20.74244800 2 15.20170200 +4 ----- s-f potential ----- + 281.04584300 2 16.81447300 + 61.62065600 2 8.79352600 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- p-f potential ----- + 67.44946400 2 14.87780100 + 134.90430400 2 14.26973100 + 14.68954700 2 8.72443500 + 29.41506300 2 8.29151500 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- d-f potential ----- + 35.43205700 2 15.20500800 + 53.13568700 2 15.22584800 + 9.06980200 2 6.07176900 + 13.12230400 2 5.80476000 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +I-ECP GEN 28 3 +4 ----- f-ul potential ----- + -21.84204000 2 19.45860900 + -28.46819100 2 19.34926000 + -0.24371300 2 4.82376700 + -0.32080400 2 4.88431500 +7 ----- s-f potential ----- + 49.99429300 2 40.01583500 + 281.02531700 2 17.42974700 + 61.57332600 2 9.00548400 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +8 ----- p-f potential ----- + 67.44284100 2 15.35546600 + 134.88113700 2 14.97183300 + 14.67505100 2 8.96016400 + 29.37566600 2 8.25909600 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +10 ----- d-f potential ----- + 35.43952900 2 15.06890800 + 53.17605700 2 14.55532200 + 9.06719500 2 6.71864700 + 13.20693700 2 6.45639300 + 0.08933500 2 1.19177900 + 0.05238000 2 1.29115700 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +XE-ECP GEN 28 3 +4 ----- f-ul potential ----- + -23.08929500 2 20.88155700 + -30.07447500 2 20.78344300 + -0.28822700 2 5.25338900 + -0.38692400 2 5.36118800 +7 ----- s-f potential ----- + 49.99796200 2 40.00518400 + 281.01330300 2 17.81221400 + 61.53825500 2 9.30415000 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +8 ----- p-f potential ----- + 67.43914200 2 15.70177200 + 134.87471100 2 15.25860800 + 14.66330000 2 9.29218400 + 29.35473000 2 8.55900300 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +10 ----- d-f potential ----- + 35.43690800 2 15.18560000 + 53.19577200 2 14.28450000 + 9.04623200 2 7.12188900 + 13.22368100 2 6.99196300 + 0.08485300 2 0.62394600 + 0.04415500 2 0.64728400 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +CS-ECP GEN 46 3 +1 ----- f-ul potential ----- + -28.8843090 2 3.1232690 +3 ----- s-f potential ----- + 84.5477300 2 4.0797500 + 16.6541730 2 2.4174060 + 28.8843090 2 3.1232690 +3 ----- p-f potential ----- + 157.0490590 2 5.5140800 + 26.4233070 2 2.1603160 + 28.8843090 2 3.1232690 +3 ----- d-f potential ----- + 13.1727530 2 1.8074100 + 3.3428330 2 0.8581820 + 28.8843090 2 3.1232690 +BA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -33.4731740 2 3.5894650 +3 ----- s-f potential ----- + 427.8458160 2 9.5269860 + 204.4175300 2 4.4875100 + 33.4731740 2 3.5894650 +3 ----- p-f potential ----- + 293.6058640 2 8.3159300 + 294.1933160 2 4.2922170 + 33.4731740 2 3.5894650 +3 ----- d-f potential ----- + 112.5504020 2 5.9161080 + 181.7826210 2 2.8748420 + 33.4731740 2 3.5894650 +LA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -36.0100160 2 4.0286000 +3 ----- s-f potential ----- + 91.9321770 2 3.3099000 + -3.7887640 2 1.6550000 + 36.0100160 2 4.0286000 +3 ----- p-f potential ----- + 63.7594860 2 2.8368000 + -0.6479580 2 1.4184000 + 36.0100160 2 4.0286000 +3 ----- d-f potential ----- + 36.1161730 2 2.0213000 + 0.2191140 2 1.0107000 + 36.0100160 2 4.0286000 +HF-ECP GEN 60 3 +1 ----- f-ul potential ----- + 10.04672251 2 1.78576984 +3 ----- s-f potential ----- + 1499.28471073 2 14.76995900 + 40.28210136 2 7.38497940 + -10.04672251 2 1.78576984 +3 ----- p-f potential ----- + 397.73300533 2 9.84948950 + 19.31640586 2 4.92474450 + -10.04672251 2 1.78576984 +3 ----- d-f potential ----- + 101.32980526 2 6.09675640 + 5.87343821 2 3.04837820 + -10.04672251 2 1.78576984 +TA-ECP GEN 60 3 +1 ----- f-ul potential ----- + 12.01796094 2 2.01788111 +3 ----- s-f potential ----- + 1345.88064703 2 14.54640770 + 36.76680620 2 7.27320380 + -12.01796094 2 2.01788111 +3 ----- p-f potential ----- + 378.42530145 2 9.93556529 + 22.29309086 2 4.96778243 + -12.01796094 2 2.01788111 +3 ----- d-f potential ----- + 104.88395571 2 6.34737691 + 8.75584805 2 3.17368846 + -12.01796094 2 2.01788111 +W-ECP GEN 60 3 +1 ----- f-ul potential ----- + 14.15257947 2 2.25888846 +3 ----- s-f potential ----- + 1192.39588226 2 14.32285640 + 32.52293315 2 7.16142810 + -14.15257947 2 2.25888846 +3 ----- p-f potential ----- + 359.03196711 2 10.02164110 + 24.03038019 2 5.01082040 + -14.15257947 2 2.25888846 +3 ----- d-f potential ----- + 108.30134897 2 6.59799743 + 10.98252827 2 3.29899871 + -14.15257947 2 2.25888846 +RE-ECP GEN 60 3 +1 ----- f-ul potential ----- + 16.44985227 2 2.50865059 +3 ----- s-f potential ----- + 1038.95157226 2 14.09930510 + 29.56173830 2 7.04965250 + -16.44985227 2 2.50865059 +3 ----- p-f potential ----- + 339.54350965 2 10.10771690 + 24.91369646 2 5.05385830 + -16.44985227 2 2.50865059 +3 ----- d-f potential ----- + 111.69965275 2 6.84861794 + 12.62432927 2 3.42430897 + -16.44985227 2 2.50865059 +OS-ECP GEN 60 3 +1 ----- f-ul potential ----- + 18.90945701 2 2.76707510 +3 ----- s-f potential ----- + 885.40571914 2 13.87575390 + 25.96704014 2 6.93787690 + -18.90945701 2 2.76707510 +3 ----- p-f potential ----- + 320.08390185 2 10.19379260 + 26.14876493 2 5.09689620 + -18.90945701 2 2.76707510 +3 ----- d-f potential ----- + 115.04484313 2 7.09923846 + 13.62257457 2 3.54961923 + -18.90945701 2 2.76707510 +IR-ECP GEN 60 3 +1 ----- f-ul potential ----- + 21.53103107 2 3.03407192 +3 ----- s-f potential ----- + 732.26919978 2 13.65220260 + 26.48472087 2 6.82610130 + -21.53103107 2 3.03407192 +3 ----- p-f potential ----- + 299.48947357 2 10.27986840 + 26.46623354 2 5.13993410 + -21.53103107 2 3.03407192 +3 ----- d-f potential ----- + 124.45759451 2 7.34985897 + 14.03599518 2 3.67492949 + -21.53103107 2 3.03407192 +PT-ECP GEN 60 3 +1 ----- f-ul potential ----- + 24.31437573 2 3.30956857 +3 ----- s-f potential ----- + 579.22386092 2 13.42865130 + 29.66949062 2 6.71432560 + -24.31437573 2 3.30956857 +3 ----- p-f potential ----- + 280.86077422 2 10.36594420 + 26.74538204 2 5.18297210 + -24.31437573 2 3.30956857 +3 ----- d-f potential ----- + 120.39644429 2 7.60047949 + 15.81092058 2 3.80023974 + -24.31437573 2 3.30956857 +AU-ECP GEN 60 3 +2 ----- f-ul potential ----- + 30.49008890 2 4.78982000 + 5.17107381 2 2.39491000 +4 ----- s-f potential ----- + 426.84667920 2 13.20510000 + 37.00708285 2 6.60255000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- p-f potential ----- + 261.19958038 2 10.45202000 + 26.96249604 2 5.22601000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- d-f potential ----- + 124.79066561 2 7.85110000 + 16.30072573 2 3.92555000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +HG-ECP GEN 60 3 +1 ----- f-ul potential ----- + 30.36499643 2 3.88579112 +3 ----- s-f potential ----- + 275.73721174 2 12.98154870 + 49.08921249 2 6.49077440 + -30.36499643 2 3.88579112 +3 ----- p-f potential ----- + 241.54007398 2 10.53809580 + 27.39659081 2 5.26904790 + -30.36499643 2 3.88579112 +3 ----- d-f potential ----- + 127.86700761 2 8.10172051 + 16.60831151 2 4.05086026 + -30.36499643 2 3.88579112 +TL-ECP GEN 60 3 +4 ----- f-ul potential ----- + 15.82548800 2 5.62639900 + 21.10402100 2 5.54895200 + 2.91512700 2 2.87494600 + 3.89690300 2 2.82145100 +6 ----- s-f potential ----- + 281.28466300 2 12.16780500 + 62.43425100 2 8.29490900 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- p-f potential ----- + 4.63340800 2 7.15149200 + 9.34175600 2 5.17286500 + 72.29925300 2 9.89107200 + 144.55803700 2 9.00339100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- d-f potential ----- + 35.94303900 2 7.13021800 + 53.90959300 2 6.92690600 + 10.38193900 2 5.41757000 + 15.58382200 2 5.13868100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +PB-ECP GEN 60 3 +2 ----- f-ul potential ----- + 12.20989200 2 3.88751200 + 16.19029100 2 3.81196300 +4 ----- s-f potential ----- + 281.28549900 2 12.29630300 + 62.52021700 2 8.63263400 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- p-f potential ----- + 72.27689700 2 10.24179000 + 144.59108300 2 8.92417600 + 4.75869300 2 6.58134200 + 9.94062100 2 6.25540300 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- d-f potential ----- + 35.84850700 2 7.75433600 + 53.72434200 2 7.72028100 + 10.11525600 2 4.97026400 + 14.83373100 2 4.56378900 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +BI-ECP GEN 60 3 +2 ----- f-ul potential ----- + 13.71338300 2 4.21454600 + 18.19430800 2 4.13340000 +4 ----- s-f potential ----- + 283.26422700 2 13.04309000 + 62.47195900 2 8.22168200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- p-f potential ----- + 72.00149900 2 10.46777700 + 144.00227700 2 9.11890100 + 5.00794500 2 6.75479100 + 9.99155000 2 6.25259200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- d-f potential ----- + 36.39625900 2 8.08147400 + 54.59766400 2 7.89059500 + 9.98429400 2 4.95555600 + 14.98148500 2 4.70455900 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +PO-ECP GEN 60 3 +4 ----- f-ul potential ----- + 17.42829500 2 5.01327000 + 23.38035300 2 4.98464000 + 0.16339200 2 1.32676000 + 0.32456600 2 1.52875800 +6 ----- s-f potential ----- + 283.24470600 2 13.27722700 + 62.39646100 2 8.39951800 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- p-f potential ----- + 71.99171600 2 10.66568200 + 143.97187100 2 9.28375300 + 4.94961500 2 6.87274900 + 9.74049900 2 6.32615000 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- d-f potential ----- + 36.37838300 2 8.21486600 + 54.56271500 2 8.00869600 + 9.88949900 2 5.05522700 + 14.69387700 2 4.78255300 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +AT-ECP GEN 60 3 +4 ----- f-ul potential ----- + 19.87019800 2 5.81216300 + 26.41645200 2 5.75371500 + 0.99497000 2 2.51347200 + 1.49070100 2 2.53626100 +7 ----- s-f potential ----- + 49.95715800 2 30.20083200 + 283.21037100 2 13.61230600 + 62.28105200 2 8.52934000 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- p-f potential ----- + 71.98237100 2 10.85406500 + 143.90353200 2 9.46822900 + 4.87175900 2 7.03111400 + 8.98305900 2 6.14385800 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- d-f potential ----- + 36.36323700 2 8.31351500 + 54.54897000 2 7.99896500 + 9.77628500 2 5.17996600 + 14.26475500 2 4.94222600 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +RN-ECP GEN 60 3 +4 ----- f-ul potential ----- + 21.79729000 2 6.34857100 + 28.94680500 2 6.29594900 + 1.44736500 2 2.88211800 + 2.17796400 2 2.90804800 +7 ----- s-f potential ----- + 49.96555100 2 30.15124200 + 283.07000000 2 14.52124100 + 62.00287000 2 8.05203800 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- p-f potential ----- + 71.96911900 2 11.00994200 + 143.86055900 2 9.61762500 + 4.71476100 2 7.33600800 + 9.01306500 2 6.40625300 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- d-f potential ----- + 36.36836500 2 8.36922000 + 54.55176100 2 8.11697500 + 9.63448700 2 5.35365600 + 14.38790200 2 5.09721200 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +$END diff --git a/data/basis/dunning_tz b/data/basis/dunning_tz deleted file mode 100644 index efcdb710..00000000 --- a/data/basis/dunning_tz +++ /dev/null @@ -1,207 +0,0 @@ -HYDROGEN -S 3 - 1 74.6900000 0.0253740 - 2 11.2300000 0.1896840 - 3 2.5460000 0.8529330 -S 1 - 1 0.7130000 1.0000000 -S 1 - 1 0.2249000 1.0000000 - -LITHIUM -S 7 - 1 1783.0000000 0.0008240 - 2 267.1000000 0.0064030 - 3 60.0700000 0.0332390 - 4 16.7800000 0.1266210 - 5 5.4030000 0.3377490 - 6 1.9060000 0.5756690 - 7 0.2634000 0.0623110 -S 1 - 1 0.7179000 1.0000000 -S 1 - 1 0.0771600 1.0000000 -S 1 - 1 0.0285400 1.0000000 - -BERYLLIUM -S 6 - 1 3630.0000000 0.0008390 - 2 532.3000000 0.0067350 - 3 117.8000000 0.0357260 - 4 32.6600000 0.1386350 - 5 10.4800000 0.3853990 - 6 3.6680000 0.5476880 -S 2 - 1 3.6680000 0.2134060 - 2 1.3540000 0.8146920 -S 1 - 1 0.3890000 1.0000000 -S 1 - 1 0.1502000 1.0000000 -S 1 - 1 0.0524100 1.0000000 - -BORON -S 6 - 1 6250.0000000 0.0007980 - 2 916.1000000 0.0064100 - 3 202.2000000 0.0342990 - 4 55.8300000 0.1354870 - 5 17.8600000 0.3885320 - 6 6.2530000 0.5477580 -S 2 - 1 6.2530000 0.2326430 - 2 2.3120000 0.7972190 -S 1 - 1 0.6824000 1.0000000 -S 1 - 1 0.2604000 1.0000000 -S 1 - 1 0.0894000 1.0000000 -P 4 - 1 15.4600000 0.0168220 - 2 3.4830000 0.1008780 - 3 1.0660000 0.3368950 - 4 0.3928000 0.6723170 -P 1 - 1 0.1503000 1.0000000 -P 1 - 1 0.0572200 1.0000000 - -CARBON -S 6 - 1 9471.0000000 0.0007760 - 2 1398.0000000 0.0062180 - 3 307.5000000 0.0335750 - 4 84.5400000 0.1342780 - 5 26.9100000 0.3936680 - 6 9.4090000 0.5441690 -S 2 - 1 9.4090000 0.2480750 - 2 3.5000000 0.7828440 -S 1 - 1 1.0680000 1.0000000 -S 1 - 1 0.4002000 1.0000000 -S 1 - 1 0.1351000 1.0000000 -P 4 - 1 25.3700000 0.0162950 - 2 5.7760000 0.1020980 - 3 1.7870000 0.3402280 - 4 0.6577000 0.6682690 -P 1 - 1 0.2480000 1.0000000 -P 1 - 1 0.0910600 1.0000000 - -NITROGEN -S 6 - 1 13520.0000000 0.0007600 - 2 1999.0000000 0.0060760 - 3 440.0000000 0.0328470 - 4 120.9000000 0.1323960 - 5 38.4700000 0.3932610 - 6 13.4600000 0.5463390 -S 2 - 1 13.4600000 0.2520360 - 2 4.9930000 0.7793850 -S 1 - 1 1.5690000 1.0000000 -S 1 - 1 0.5800000 1.0000000 -S 1 - 1 0.1923000 1.0000000 -P 4 - 1 35.9100000 0.0169160 - 2 8.4800000 0.1022000 - 3 2.7060000 0.3381340 - 4 0.9921000 0.6692810 -P 1 - 1 0.3727000 1.0000000 -P 1 - 1 0.1346000 1.0000000 - -OXYGEN -S 6 - 1 18050.0000000 0.0007570 - 2 2660.0000000 0.0060660 - 3 585.7000000 0.0327820 - 4 160.9000000 0.1326090 - 5 51.1600000 0.3968390 - 6 17.9000000 0.5425720 -S 2 - 1 17.9000000 0.2624900 - 2 6.6390000 0.7698280 -S 1 - 1 2.0770000 1.0000000 -S 1 - 1 0.7736000 1.0000000 -S 1 - 1 0.2558000 1.0000000 -P 4 - 1 49.8300000 0.0163580 - 2 11.4900000 0.1064530 - 3 3.6090000 0.3493020 - 4 1.3210000 0.6571830 -P 1 - 1 0.4821000 1.0000000 -P 1 - 1 0.1651000 1.0000000 - -FLUORINE -S 6 - 1 23340.0000000 0.0007570 - 2 3431.0000000 0.0060810 - 3 757.7000000 0.0326360 - 4 209.2000000 0.1317040 - 5 66.7300000 0.3962400 - 6 23.3700000 0.5436720 -S 2 - 1 23.3700000 0.2648930 - 2 8.6240000 0.7679250 -S 1 - 1 2.6920000 1.0000000 -S 1 - 1 1.0090000 1.0000000 -S 1 - 1 0.3312000 1.0000000 -P 4 - 1 65.6600000 0.0160370 - 2 15.2200000 0.1056970 - 3 4.7880000 0.3502270 - 4 1.7320000 0.6581950 -P 1 - 1 0.6206000 1.0000000 -P 1 - 1 0.2070000 1.0000000 - -NEON -S 6 - 1 28660.0000000 0.0007670 - 2 4263.0000000 0.0060680 - 3 946.8000000 0.0324740 - 4 261.5000000 0.1314680 - 5 83.3400000 0.3977230 - 6 29.1700000 0.5424910 -S 2 - 1 29.1700000 0.2690650 - 2 10.7600000 0.7641210 -S 1 - 1 3.3430000 1.0000000 -S 1 - 1 1.2410000 1.0000000 -S 1 - 1 0.4063000 1.0000000 -P 4 - 1 84.8400000 0.0155500 - 2 19.7100000 0.1030110 - 3 6.2190000 0.3492150 - 4 2.2110000 0.6628390 -P 1 - 1 0.7853000 1.0000000 -P 1 - 1 0.2566000 1.0000000 - - diff --git a/data/basis/dz_dunning b/data/basis/dz_dunning deleted file mode 100644 index abdeb1a9..00000000 --- a/data/basis/dz_dunning +++ /dev/null @@ -1,323 +0,0 @@ -HYDROGEN -S 3 - 1 19.2406000 0.0328280 - 2 2.8992000 0.2312080 - 3 0.6534000 0.8172380 -S 1 - 1 0.1776000 1.0000000 - -LITHIUM -S 6 - 1 921.3000000 0.0013670 - 2 138.7000000 0.0104250 - 3 31.9400000 0.0498590 - 4 9.3530000 0.1607010 - 5 3.1580000 0.3446040 - 6 1.1570000 0.4251970 -S 1 - 1 0.4446000 1.0000000 -S 1 - 1 0.0766600 1.0000000 -S 1 - 1 0.0286400 1.0000000 -P 3 - 1 1.4880000 0.0387700 - 2 0.2667000 0.2362570 - 3 0.0720100 0.8304480 -P 1 - 1 0.0237000 1.0000000 - -BORON -S 6 - 1 2788.4100000 0.0021220 - 2 419.0390000 0.0161710 - 3 96.4683000 0.0783560 - 4 28.0694000 0.2632500 - 5 9.3760000 0.5967290 - 6 1.3057000 0.2303970 -S 1 - 1 3.4062000 1.0000000 -S 1 - 1 0.3245000 1.0000000 -S 1 - 1 0.1022000 1.0000000 -P 4 - 1 11.3413000 0.0179870 - 2 2.4360000 0.1103390 - 3 0.6836000 0.3831110 - 4 0.2134000 0.6478600 -P 1 - 1 0.0701000 1.0000000 - -CARBON -S 6 - 1 4232.6100000 0.0020290 - 2 634.8820000 0.0155350 - 3 146.0970000 0.0754110 - 4 42.4974000 0.2571210 - 5 14.1892000 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1.0000000 -P 1 - 1 14.1402430 1.0000000 -P 1 - 1 5.2606910 1.0000000 -P 1 - 1 2.0063550 1.0000000 -P 1 - 1 0.51597093 1.0000000 -P 1 - 1 0.14946546 1.0000000 -D 1 - 1 0.2500000 1.0000000 -D 1 - 1 0.8000000 1.0000000 -D 1 - 1 2.5000000 1.0000000 - -CHLORINE -S 5 - 1 105818.8200000 0.30547500E-03 - 2 15872.0060000 0.23651510E-02 - 3 3619.6548000 0.12189277E-01 - 4 1030.8038000 0.48413396E-01 - 5 339.9078800 0.14895259 -S 1 - 1 124.5381000 1.0000000 -S 1 - 1 49.5135020 1.0000000 -S 1 - 1 20.8056040 1.0000000 -S 1 - 1 6.4648238 1.0000000 -S 1 - 1 2.5254537 1.0000000 -S 1 - 1 0.53783215 1.0000000 -S 1 - 1 0.19349716 1.0000000 -P 2 - 1 622.0273600 0.26799190E-02 - 2 145.4971900 0.22037237E-01 -P 1 - 1 45.0086590 1.0000000 -P 1 - 1 15.9008890 1.0000000 -P 1 - 1 5.9259437 1.0000000 -P 1 - 1 2.2943822 1.0000000 -P 1 - 1 0.62806550 1.0000000 -P 1 - 1 0.18123318 1.0000000 -D 1 - 1 0.2500000 1.0000000 -D 1 - 1 0.8000000 1.0000000 -D 1 - 1 2.5000000 1.0000000 - - diff --git a/data/basis/install.py b/data/basis/install.py new file mode 100755 index 00000000..6fa3eeb6 --- /dev/null +++ b/data/basis/install.py @@ -0,0 +1,109 @@ +#!/usr/bin/env python3 + +"""Installs the default basis set files from the BSE command-line tool.""" + +conversion = { +"3-21g" : "3-21G", +"4-31g" : "4-31G", +"6-311g" : "6-311G", +"6-311++g_2d_2p" : "6-311++G(2d,2p)", +"6-311g_2df_2pd" : "6-311G(2df,2pd)", +"6-311++g_3df_3pd" : "6-311++G(3df,3pd)", +"6-311+g_star" : "6-311+G*", +"6-311G_star" : "6-311G*", +"6-311++g_star_star" : "6-311++G**", +"6-311G_star_star" : "6-311G**", +"6-31g" : "6-31G", +"6-31+g" : "6-31+G", +"6-31++g" : "6-31++G", +"6-31g_3df_3pd" : "6-31G(3df,3pd)", +"6-31++g_star" : "6-31++G*", +"6-31+g_star" : "6-31+G*", +"6-31g_star" : "6-31G*", +"6-31++g_star_star" : "6-31++G**", +"6-31g_star_star" : "6-31G**", +"ano2_ames" : "NASA Ames ANO2", +"ano_ames" : "NASA Ames ANO", +"ano-rcc" : "ANO-RCC", +"apr-cc-pv_q+d_z" : "apr-cc-pV(Q+d)Z", +"aug-cc-pcv5z" : "aug-cc-pCV5Z", +"aug-cc-pcvdz" : "aug-cc-pCVDZ", +"aug-cc-pcvqz" : "aug-cc-pCVQZ", +"aug-cc-pcvtz" : "aug-cc-pCVTZ", +"aug-cc-pv5z" : "aug-cc-pV5Z", +"aug-cc-pv6z" : "aug-cc-pV6Z", +"aug-cc-pvdz" : "aug-cc-pVDZ", +"aug-cc-pvqz" : "aug-cc-pVQZ", +"aug-cc-pvtz" : "aug-cc-pVTZ", +"aug-cc-pwcv5z" : "aug-cc-pwCV5Z", +"aug-cc-pwcvdz" : "aug-cc-pwCVDZ", +"aug-cc-pwcvqz" : "aug-cc-pwCVQZ", +"aug-cc-pwcvtz" : "aug-cc-pwCVTZ", +"cc-pcv5z" : "cc-pCV5Z", +"cc-pcvdz" : "cc-pCVDZ", +"cc-pcvqz" : "cc-pCVQZ", +"cc-pcvtz" : "cc-pCVTZ", +"cc-pv5z" : "cc-pV5Z", +"cc-pv6z" : "cc-pV6Z", +"cc-pv8z" : "cc-pV8Z", +"cc-pv9z" : "cc-pV9Z", +"cc-pvdz" : "cc-pVDZ", +"cc-pvqz" : "cc-pVQZ", +"cc-pvtz" : "cc-pVTZ", +"cc-pwcv5z" : "cc-pwCV5Z", +"cc-pwcvdz" : "cc-pwCVDZ", +"cc-pwcvqz" : "cc-pwCVQZ", +"cc-pwcvtz" : "cc-pwCVTZ", +"d-aug-cc-pv5z" : "d-aug-cc-pV5Z", +"d-aug-cc-pv6z" : "d-aug-cc-pV6Z", +"d-aug-cc-pvdz" : "d-aug-cc-pVDZ", +"d-aug-cc-pvqz" : "d-aug-cc-pVQZ", +"d-aug-cc-pvtz" : "d-aug-cc-pVTZ", +"def2-qzvp" : "def2-QZVP", +"def2-qzvpd" : "def2-QZVPD", +"def2-qzvpp" : "def2-QZVPP", +"def2-qzvppd" : "def2-QZVPPD", +"def2-svp" : "def2-SVP", +"def2-sv_p" : "def2-SV(P)", +"def2-svpd" : "def2-SVPD", +"def2-tzvp" : "def2-TZVP", +"def2-tzvpd" : "def2-TZVPD", +"def2-tzvpp" : "def2-TZVPP", +"def2-tzvppd" : "def2-TZVPPD", +"jul-cc-pv_d+d_z" : "jul-cc-pV(D+d)Z", +"jul-cc-pv_q+d_z" : "jul-cc-pV(Q+d)Z", +"jul-cc-pv_t+d_z" : "jul-cc-pV(T+d)Z", +"jun-cc-pv_d+d_z" : "jun-cc-pV(D+d)Z", +"jun-cc-pv_q+d_z" : "jun-cc-pV(Q+d)Z", +"jun-cc-pv_t+d_z" : "jun-cc-pV(T+d)Z", +"lanl08" : "LANL08", +"lanl08+" : "LANL08+", +"lanl08d" : "LANL08(d)", +"lanl08f" : "LANL08(f)", +"m6-31g" : "m6-31G", +"may-cc-pv_q+d_z" : "may-cc-pV(Q+d)Z", +"may-cc-pv_t+d_z" : "may-cc-pV(T+d)Z", +"midi_bang" : "MIDI!", +"midi_huzinaga" : "MIDI", +"mini" : "MINI", +"pv6z" : "pV6Z", +"pv7z" : "pV7Z", +"pvdz_ahlrichs" : "Ahlrichs pVDZ", +"sto-2g" : "STO-2G", +"sto-3g" : "STO-3G", +"sto-4g" : "STO-4G", +"sto-5g" : "STO-5G", +"sto-6g" : "STO-6G", +"sto-3g_star" : "STO-3G*", +} + +import basis_set_exchange as bse + +for filename in conversion.keys(): + print(filename) + data = bse.get_basis(conversion[filename], fmt='gamess_us',uncontract_general=True,uncontract_spdf=True) + with open(filename,'w') as f: + f.write(data) + + + diff --git a/data/basis/jul-cc-pv_d+d_z b/data/basis/jul-cc-pv_d+d_z index 0f9059d7..8669c616 100644 --- a/data/basis/jul-cc-pv_d+d_z +++ b/data/basis/jul-cc-pv_d+d_z @@ -1,849 +1,862 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: jul-cc-pV(D+d)Z +! Description: jul-cc-pV(D+d)Z basis of Papajak/Truhlar +! Role: orbital +! Version: 0 (Data from the Original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 +1 13.0100000 0.0196850 +2 1.9620000 0.1379770 +3 0.4446000 0.4781480 S 1 - 1 0.1220000 1.0000000 +1 0.1220000 1.0000000 P 1 - 1 0.7270000 1.0000000 +1 0.7270000 1.0000000 HELIUM S 3 - 1 38.3600000 0.0238090 - 2 5.7700000 0.1548910 - 3 1.2400000 0.4699870 +1 38.3600000 0.0238090 +2 5.7700000 0.1548910 +3 1.2400000 0.4699870 S 1 - 1 0.2976000 1.0000000 +1 0.2976000 1.0000000 P 1 - 1 1.2750000 1.0000000 +1 1.2750000 1.0000000 LITHIUM S 8 - 1 1469.0000000 0.0007660 - 2 220.5000000 0.0058920 - 3 50.2600000 0.0296710 - 4 14.2400000 0.1091800 - 5 4.5810000 0.2827890 - 6 1.5800000 0.4531230 - 7 0.5640000 0.2747740 - 8 0.0734500 0.0097510 +1 1469.0000000 0.0007660 +2 220.5000000 0.0058920 +3 50.2600000 0.0296710 +4 14.2400000 0.1091800 +5 4.5810000 0.2827890 +6 1.5800000 0.4531230 +7 0.5640000 0.2747740 +8 0.0734500 0.0097510 S 8 - 1 1469.0000000 -0.0001200 - 2 220.5000000 -0.0009230 - 3 50.2600000 -0.0046890 - 4 14.2400000 -0.0176820 - 5 4.5810000 -0.0489020 - 6 1.5800000 -0.0960090 - 7 0.5640000 -0.1363800 - 8 0.0734500 0.5751020 +1 1469.0000000 -0.0001200 +2 220.5000000 -0.0009230 +3 50.2600000 -0.0046890 +4 14.2400000 -0.0176820 +5 4.5810000 -0.0489020 +6 1.5800000 -0.0960090 +7 0.5640000 -0.1363800 +8 0.0734500 0.5751020 S 1 - 1 0.0280500 1.0000000 +1 0.0280500 1.0000000 S 1 - 1 0.0086400 1.0000000 +1 0.0086400 1.0000000 P 3 - 1 1.5340000 0.0227840 - 2 0.2749000 0.1391070 - 3 0.0736200 0.5003750 +1 1.5340000 0.0227840 +2 0.2749000 0.1391070 +3 0.0736200 0.5003750 P 1 - 1 0.0240300 1.0000000 +1 0.0240300 1.0000000 P 1 - 1 0.0057900 1.0000000 +1 0.0057900 1.0000000 D 1 - 1 0.1239000 1.0000000 +1 0.1239000 1.0000000 D 1 - 1 0.0725000 1.0000000 +1 0.0725000 1.0000000 BERYLLIUM S 8 - 1 2940.0000000 0.0006800 - 2 441.2000000 0.0052360 - 3 100.5000000 0.0266060 - 4 28.4300000 0.0999930 - 5 9.1690000 0.2697020 - 6 3.1960000 0.4514690 - 7 1.1590000 0.2950740 - 8 0.1811000 0.0125870 +1 2940.0000000 0.0006800 +2 441.2000000 0.0052360 +3 100.5000000 0.0266060 +4 28.4300000 0.0999930 +5 9.1690000 0.2697020 +6 3.1960000 0.4514690 +7 1.1590000 0.2950740 +8 0.1811000 0.0125870 S 8 - 1 2940.0000000 -0.0001230 - 2 441.2000000 -0.0009660 - 3 100.5000000 -0.0048310 - 4 28.4300000 -0.0193140 - 5 9.1690000 -0.0532800 - 6 3.1960000 -0.1207230 - 7 1.1590000 -0.1334350 - 8 0.1811000 0.5307670 +1 2940.0000000 -0.0001230 +2 441.2000000 -0.0009660 +3 100.5000000 -0.0048310 +4 28.4300000 -0.0193140 +5 9.1690000 -0.0532800 +6 3.1960000 -0.1207230 +7 1.1590000 -0.1334350 +8 0.1811000 0.5307670 S 1 - 1 0.0589000 1.0000000 +1 0.0589000 1.0000000 S 1 - 1 0.0187700 1.0000000 +1 0.0187700 1.0000000 P 3 - 1 3.6190000 0.0291110 - 2 0.7110000 0.1693650 - 3 0.1951000 0.5134580 +1 3.6190000 0.0291110 +2 0.7110000 0.1693650 +3 0.1951000 0.5134580 P 1 - 1 0.0601800 1.0000000 +1 0.0601800 1.0000000 P 1 - 1 0.0085000 1.0000000 +1 0.0085000 1.0000000 D 1 - 1 0.2380000 1.0000000 +1 0.2380000 1.0000000 D 1 - 1 0.0740000 1.0000000 +1 0.0740000 1.0000000 BORON S 8 - 1 4570.0000000 0.0006960 - 2 685.9000000 0.0053530 - 3 156.5000000 0.0271340 - 4 44.4700000 0.1013800 - 5 14.4800000 0.2720550 - 6 5.1310000 0.4484030 - 7 1.8980000 0.2901230 - 8 0.3329000 0.0143220 +1 4570.0000000 0.0006960 +2 685.9000000 0.0053530 +3 156.5000000 0.0271340 +4 44.4700000 0.1013800 +5 14.4800000 0.2720550 +6 5.1310000 0.4484030 +7 1.8980000 0.2901230 +8 0.3329000 0.0143220 S 8 - 1 4570.0000000 -0.0001390 - 2 685.9000000 -0.0010970 - 3 156.5000000 -0.0054440 - 4 44.4700000 -0.0219160 - 5 14.4800000 -0.0597510 - 6 5.1310000 -0.1387320 - 7 1.8980000 -0.1314820 - 8 0.3329000 0.5395260 +1 4570.0000000 -0.0001390 +2 685.9000000 -0.0010970 +3 156.5000000 -0.0054440 +4 44.4700000 -0.0219160 +5 14.4800000 -0.0597510 +6 5.1310000 -0.1387320 +7 1.8980000 -0.1314820 +8 0.3329000 0.5395260 S 1 - 1 0.1043000 1.0000000 +1 0.1043000 1.0000000 S 1 - 1 0.0310500 1.0000000 +1 0.0310500 1.0000000 P 3 - 1 6.0010000 0.0354810 - 2 1.2410000 0.1980720 - 3 0.3364000 0.5052300 +1 6.0010000 0.0354810 +2 1.2410000 0.1980720 +3 0.3364000 0.5052300 P 1 - 1 0.0953800 1.0000000 +1 0.0953800 1.0000000 P 1 - 1 0.0237800 1.0000000 +1 0.0237800 1.0000000 D 1 - 1 0.3430000 1.0000000 +1 0.3430000 1.0000000 D 1 - 1 0.0904000 1.0000000 +1 0.0904000 1.0000000 CARBON S 8 - 1 6665.0000000 0.0006920 - 2 1000.0000000 0.0053290 - 3 228.0000000 0.0270770 - 4 64.7100000 0.1017180 - 5 21.0600000 0.2747400 - 6 7.4950000 0.4485640 - 7 2.7970000 0.2850740 - 8 0.5215000 0.0152040 +1 6665.0000000 0.0006920 +2 1000.0000000 0.0053290 +3 228.0000000 0.0270770 +4 64.7100000 0.1017180 +5 21.0600000 0.2747400 +6 7.4950000 0.4485640 +7 2.7970000 0.2850740 +8 0.5215000 0.0152040 S 8 - 1 6665.0000000 -0.0001460 - 2 1000.0000000 -0.0011540 - 3 228.0000000 -0.0057250 - 4 64.7100000 -0.0233120 - 5 21.0600000 -0.0639550 - 6 7.4950000 -0.1499810 - 7 2.7970000 -0.1272620 - 8 0.5215000 0.5445290 +1 6665.0000000 -0.0001460 +2 1000.0000000 -0.0011540 +3 228.0000000 -0.0057250 +4 64.7100000 -0.0233120 +5 21.0600000 -0.0639550 +6 7.4950000 -0.1499810 +7 2.7970000 -0.1272620 +8 0.5215000 0.5445290 S 1 - 1 0.1596000 1.0000000 +1 0.1596000 1.0000000 S 1 - 1 0.0469000 1.0000000 +1 0.0469000 1.0000000 P 3 - 1 9.4390000 0.0381090 - 2 2.0020000 0.2094800 - 3 0.5456000 0.5085570 +1 9.4390000 0.0381090 +2 2.0020000 0.2094800 +3 0.5456000 0.5085570 P 1 - 1 0.1517000 1.0000000 +1 0.1517000 1.0000000 P 1 - 1 0.0404100 1.0000000 +1 0.0404100 1.0000000 D 1 - 1 0.5500000 1.0000000 +1 0.5500000 1.0000000 D 1 - 1 0.1510000 1.0000000 +1 0.1510000 1.0000000 NITROGEN S 8 - 1 9046.0000000 0.0007000 - 2 1357.0000000 0.0053890 - 3 309.3000000 0.0274060 - 4 87.7300000 0.1032070 - 5 28.5600000 0.2787230 - 6 10.2100000 0.4485400 - 7 3.8380000 0.2782380 - 8 0.7466000 0.0154400 +1 9046.0000000 0.0007000 +2 1357.0000000 0.0053890 +3 309.3000000 0.0274060 +4 87.7300000 0.1032070 +5 28.5600000 0.2787230 +6 10.2100000 0.4485400 +7 3.8380000 0.2782380 +8 0.7466000 0.0154400 S 8 - 1 9046.0000000 -0.0001530 - 2 1357.0000000 -0.0012080 - 3 309.3000000 -0.0059920 - 4 87.7300000 -0.0245440 - 5 28.5600000 -0.0674590 - 6 10.2100000 -0.1580780 - 7 3.8380000 -0.1218310 - 8 0.7466000 0.5490030 +1 9046.0000000 -0.0001530 +2 1357.0000000 -0.0012080 +3 309.3000000 -0.0059920 +4 87.7300000 -0.0245440 +5 28.5600000 -0.0674590 +6 10.2100000 -0.1580780 +7 3.8380000 -0.1218310 +8 0.7466000 0.5490030 S 1 - 1 0.2248000 1.0000000 +1 0.2248000 1.0000000 S 1 - 1 0.0612400 1.0000000 +1 0.0612400 1.0000000 P 3 - 1 13.5500000 0.0399190 - 2 2.9170000 0.2171690 - 3 0.7973000 0.5103190 +1 13.5500000 0.0399190 +2 2.9170000 0.2171690 +3 0.7973000 0.5103190 P 1 - 1 0.2185000 1.0000000 +1 0.2185000 1.0000000 P 1 - 1 0.0561100 1.0000000 +1 0.0561100 1.0000000 D 1 - 1 0.8170000 1.0000000 +1 0.8170000 1.0000000 D 1 - 1 0.2300000 1.0000000 +1 0.2300000 1.0000000 OXYGEN S 8 - 1 11720.0000000 0.0007100 - 2 1759.0000000 0.0054700 - 3 400.8000000 0.0278370 - 4 113.7000000 0.1048000 - 5 37.0300000 0.2830620 - 6 13.2700000 0.4487190 - 7 5.0250000 0.2709520 - 8 1.0130000 0.0154580 +1 11720.0000000 0.0007100 +2 1759.0000000 0.0054700 +3 400.8000000 0.0278370 +4 113.7000000 0.1048000 +5 37.0300000 0.2830620 +6 13.2700000 0.4487190 +7 5.0250000 0.2709520 +8 1.0130000 0.0154580 S 8 - 1 11720.0000000 -0.0001600 - 2 1759.0000000 -0.0012630 - 3 400.8000000 -0.0062670 - 4 113.7000000 -0.0257160 - 5 37.0300000 -0.0709240 - 6 13.2700000 -0.1654110 - 7 5.0250000 -0.1169550 - 8 1.0130000 0.5573680 +1 11720.0000000 -0.0001600 +2 1759.0000000 -0.0012630 +3 400.8000000 -0.0062670 +4 113.7000000 -0.0257160 +5 37.0300000 -0.0709240 +6 13.2700000 -0.1654110 +7 5.0250000 -0.1169550 +8 1.0130000 0.5573680 S 1 - 1 0.3023000 1.0000000 +1 0.3023000 1.0000000 S 1 - 1 0.0789600 1.0000000 +1 0.0789600 1.0000000 P 3 - 1 17.7000000 0.0430180 - 2 3.8540000 0.2289130 - 3 1.0460000 0.5087280 +1 17.7000000 0.0430180 +2 3.8540000 0.2289130 +3 1.0460000 0.5087280 P 1 - 1 0.2753000 1.0000000 +1 0.2753000 1.0000000 P 1 - 1 0.0685600 1.0000000 +1 0.0685600 1.0000000 D 1 - 1 1.1850000 1.0000000 +1 1.1850000 1.0000000 D 1 - 1 0.3320000 1.0000000 +1 0.3320000 1.0000000 FLUORINE S 8 - 1 14710.0000000 0.0007210 - 2 2207.0000000 0.0055530 - 3 502.8000000 0.0282670 - 4 142.6000000 0.1064440 - 5 46.4700000 0.2868140 - 6 16.7000000 0.4486410 - 7 6.3560000 0.2647610 - 8 1.3160000 0.0153330 +1 14710.0000000 0.0007210 +2 2207.0000000 0.0055530 +3 502.8000000 0.0282670 +4 142.6000000 0.1064440 +5 46.4700000 0.2868140 +6 16.7000000 0.4486410 +7 6.3560000 0.2647610 +8 1.3160000 0.0153330 S 8 - 1 14710.0000000 -0.0001650 - 2 2207.0000000 -0.0013080 - 3 502.8000000 -0.0064950 - 4 142.6000000 -0.0266910 - 5 46.4700000 -0.0736900 - 6 16.7000000 -0.1707760 - 7 6.3560000 -0.1123270 - 8 1.3160000 0.5628140 +1 14710.0000000 -0.0001650 +2 2207.0000000 -0.0013080 +3 502.8000000 -0.0064950 +4 142.6000000 -0.0266910 +5 46.4700000 -0.0736900 +6 16.7000000 -0.1707760 +7 6.3560000 -0.1123270 +8 1.3160000 0.5628140 S 1 - 1 0.3897000 1.0000000 +1 0.3897000 1.0000000 S 1 - 1 0.0986300 1.0000000 +1 0.0986300 1.0000000 P 3 - 1 22.6700000 0.0448780 - 2 4.9770000 0.2357180 - 3 1.3470000 0.5085210 +1 22.6700000 0.0448780 +2 4.9770000 0.2357180 +3 1.3470000 0.5085210 P 1 - 1 0.3471000 1.0000000 +1 0.3471000 1.0000000 P 1 - 1 0.0850200 1.0000000 +1 0.0850200 1.0000000 D 1 - 1 1.6400000 1.0000000 +1 1.6400000 1.0000000 D 1 - 1 0.4640000 1.0000000 +1 0.4640000 1.0000000 NEON S 8 - 1 17880.0000000 0.0007380 - 2 2683.0000000 0.0056770 - 3 611.5000000 0.0288830 - 4 173.5000000 0.1085400 - 5 56.6400000 0.2909070 - 6 20.4200000 0.4483240 - 7 7.8100000 0.2580260 - 8 1.6530000 0.0150630 +1 17880.0000000 0.0007380 +2 2683.0000000 0.0056770 +3 611.5000000 0.0288830 +4 173.5000000 0.1085400 +5 56.6400000 0.2909070 +6 20.4200000 0.4483240 +7 7.8100000 0.2580260 +8 1.6530000 0.0150630 S 8 - 1 17880.0000000 -0.0001720 - 2 2683.0000000 -0.0013570 - 3 611.5000000 -0.0067370 - 4 173.5000000 -0.0276630 - 5 56.6400000 -0.0762080 - 6 20.4200000 -0.1752270 - 7 7.8100000 -0.1070380 - 8 1.6530000 0.5670500 +1 17880.0000000 -0.0001720 +2 2683.0000000 -0.0013570 +3 611.5000000 -0.0067370 +4 173.5000000 -0.0276630 +5 56.6400000 -0.0762080 +6 20.4200000 -0.1752270 +7 7.8100000 -0.1070380 +8 1.6530000 0.5670500 S 1 - 1 0.4869000 1.0000000 +1 0.4869000 1.0000000 S 1 - 1 0.1230000 1.0000000 +1 0.1230000 1.0000000 P 3 - 1 28.3900000 0.0460870 - 2 6.2700000 0.2401810 - 3 1.6950000 0.5087440 +1 28.3900000 0.0460870 +2 6.2700000 0.2401810 +3 1.6950000 0.5087440 P 1 - 1 0.4317000 1.0000000 +1 0.4317000 1.0000000 P 1 - 1 0.1064000 1.0000000 +1 0.1064000 1.0000000 D 1 - 1 2.2020000 1.0000000 +1 2.2020000 1.0000000 D 1 - 1 0.6310000 1.0000000 +1 0.6310000 1.0000000 SODIUM S 11 - 1 31700.0000000 0.458878E-03 - 2 4755.0000000 0.355070E-02 - 3 1082.0000000 0.182618E-01 - 4 306.4000000 0.716650E-01 - 5 99.5300000 0.212346E+00 - 6 35.4200000 0.416203E+00 - 7 13.3000000 0.373020E+00 - 8 4.3920000 0.625054E-01 - 9 1.6760000 -0.624532E-02 - 10 0.5889000 0.243374E-02 - 11 0.0564000 -0.442381E-03 +1 31700.0000000 0.458878E-03 +2 4755.0000000 0.355070E-02 +3 1082.0000000 0.182618E-01 +4 306.4000000 0.716650E-01 +5 99.5300000 0.212346E+00 +6 35.4200000 0.416203E+00 +7 13.3000000 0.373020E+00 +8 4.3920000 0.625054E-01 +9 1.6760000 -0.624532E-02 +10 0.5889000 0.243374E-02 +11 0.0564000 -0.442381E-03 S 11 - 1 31700.0000000 -0.112162E-03 - 2 4755.0000000 -0.868512E-03 - 3 1082.0000000 -0.451330E-02 - 4 306.4000000 -0.181436E-01 - 5 99.5300000 -0.580799E-01 - 6 35.4200000 -0.137653E+00 - 7 13.3000000 -0.193908E+00 - 8 4.3920000 0.858009E-01 - 9 1.6760000 0.604419E+00 - 10 0.5889000 0.441719E+00 - 11 0.0564000 0.130547E-01 +1 31700.0000000 -0.112162E-03 +2 4755.0000000 -0.868512E-03 +3 1082.0000000 -0.451330E-02 +4 306.4000000 -0.181436E-01 +5 99.5300000 -0.580799E-01 +6 35.4200000 -0.137653E+00 +7 13.3000000 -0.193908E+00 +8 4.3920000 0.858009E-01 +9 1.6760000 0.604419E+00 +10 0.5889000 0.441719E+00 +11 0.0564000 0.130547E-01 S 11 - 1 31700.0000000 0.170160E-04 - 2 4755.0000000 0.130693E-03 - 3 1082.0000000 0.687784E-03 - 4 306.4000000 0.272359E-02 - 5 99.5300000 0.895529E-02 - 6 35.4200000 0.207832E-01 - 7 13.3000000 0.319380E-01 - 8 4.3920000 -0.191368E-01 - 9 1.6760000 -0.102595E+00 - 10 0.5889000 -0.198945E+00 - 11 0.0564000 0.655952E+00 +1 31700.0000000 0.170160E-04 +2 4755.0000000 0.130693E-03 +3 1082.0000000 0.687784E-03 +4 306.4000000 0.272359E-02 +5 99.5300000 0.895529E-02 +6 35.4200000 0.207832E-01 +7 13.3000000 0.319380E-01 +8 4.3920000 -0.191368E-01 +9 1.6760000 -0.102595E+00 +10 0.5889000 -0.198945E+00 +11 0.0564000 0.655952E+00 S 1 - 1 0.0230700 1.0000000 +1 0.0230700 1.0000000 S 1 - 1 0.0072500 1.0000000 +1 0.0072500 1.0000000 P 7 - 1 138.1000000 0.579641E-02 - 2 32.2400000 0.415756E-01 - 3 9.9850000 0.162873E+00 - 4 3.4840000 0.359401E+00 - 5 1.2310000 0.449988E+00 - 6 0.4177000 0.227507E+00 - 7 0.0651300 0.808247E-02 +1 138.1000000 0.579641E-02 +2 32.2400000 0.415756E-01 +3 9.9850000 0.162873E+00 +4 3.4840000 0.359401E+00 +5 1.2310000 0.449988E+00 +6 0.4177000 0.227507E+00 +7 0.0651300 0.808247E-02 P 7 - 1 138.1000000 -0.581531E-03 - 2 32.2400000 -0.407306E-02 - 3 9.9850000 -0.167937E-01 - 4 3.4840000 -0.353268E-01 - 5 1.2310000 -0.521971E-01 - 6 0.4177000 -0.168359E-01 - 7 0.0651300 0.434613E+00 +1 138.1000000 -0.581531E-03 +2 32.2400000 -0.407306E-02 +3 9.9850000 -0.167937E-01 +4 3.4840000 -0.353268E-01 +5 1.2310000 -0.521971E-01 +6 0.4177000 -0.168359E-01 +7 0.0651300 0.434613E+00 P 1 - 1 0.0205300 1.0000000 +1 0.0205300 1.0000000 P 1 - 1 0.0063300 1.0000000 +1 0.0063300 1.0000000 D 1 - 1 0.0973000 1.0000000 +1 0.0973000 1.0000000 D 1 - 1 0.0468000 1.0000000 +1 0.0468000 1.0000000 MAGNESIUM S 11 - 1 47390.0000000 0.346023E-03 - 2 7108.0000000 0.268077E-02 - 3 1618.0000000 0.138367E-01 - 4 458.4000000 0.551767E-01 - 5 149.3000000 0.169660E+00 - 6 53.5900000 0.364703E+00 - 7 20.7000000 0.406856E+00 - 8 8.3840000 0.135089E+00 - 9 2.5420000 0.490884E-02 - 10 0.8787000 0.286460E-03 - 11 0.1077000 0.264590E-04 +1 47390.0000000 0.346023E-03 +2 7108.0000000 0.268077E-02 +3 1618.0000000 0.138367E-01 +4 458.4000000 0.551767E-01 +5 149.3000000 0.169660E+00 +6 53.5900000 0.364703E+00 +7 20.7000000 0.406856E+00 +8 8.3840000 0.135089E+00 +9 2.5420000 0.490884E-02 +10 0.8787000 0.286460E-03 +11 0.1077000 0.264590E-04 S 11 - 1 47390.0000000 -0.877839E-04 - 2 7108.0000000 -0.674725E-03 - 3 1618.0000000 -0.355603E-02 - 4 458.4000000 -0.142154E-01 - 5 149.3000000 -0.476748E-01 - 6 53.5900000 -0.114892E+00 - 7 20.7000000 -0.200676E+00 - 8 8.3840000 -0.341224E-01 - 9 2.5420000 0.570454E+00 - 10 0.8787000 0.542309E+00 - 11 0.1077000 0.218128E-01 +1 47390.0000000 -0.877839E-04 +2 7108.0000000 -0.674725E-03 +3 1618.0000000 -0.355603E-02 +4 458.4000000 -0.142154E-01 +5 149.3000000 -0.476748E-01 +6 53.5900000 -0.114892E+00 +7 20.7000000 -0.200676E+00 +8 8.3840000 -0.341224E-01 +9 2.5420000 0.570454E+00 +10 0.8787000 0.542309E+00 +11 0.1077000 0.218128E-01 S 11 - 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1 179.9000000 -0.865948E-03 - 2 42.1400000 -0.615978E-02 - 3 13.1300000 -0.261519E-01 - 4 4.6280000 -0.570647E-01 - 5 1.6700000 -0.873906E-01 - 6 0.5857000 -0.122990E-01 - 7 0.1311000 0.502085E+00 +1 179.9000000 -0.865948E-03 +2 42.1400000 -0.615978E-02 +3 13.1300000 -0.261519E-01 +4 4.6280000 -0.570647E-01 +5 1.6700000 -0.873906E-01 +6 0.5857000 -0.122990E-01 +7 0.1311000 0.502085E+00 P 1 - 1 0.0411200 1.0000000 +1 0.0411200 1.0000000 P 1 - 1 0.0093500 1.0000000 +1 0.0093500 1.0000000 D 1 - 1 0.1870000 1.0000000 +1 0.1870000 1.0000000 D 1 - 1 0.0595000 1.0000000 +1 0.0595000 1.0000000 ALUMINUM S 11 - 1 64150.0000000 0.290250E-03 - 2 9617.0000000 0.225064E-02 - 3 2189.0000000 0.116459E-01 - 4 620.5000000 0.467377E-01 - 5 202.7000000 0.146299E+00 - 6 73.1500000 0.330283E+00 - 7 28.5500000 0.415861E+00 - 8 11.7700000 0.189253E+00 - 9 3.3000000 0.115889E-01 - 10 1.1730000 -0.128385E-02 - 11 0.1752000 0.425883E-03 +1 64150.0000000 0.290250E-03 +2 9617.0000000 0.225064E-02 +3 2189.0000000 0.116459E-01 +4 620.5000000 0.467377E-01 +5 202.7000000 0.146299E+00 +6 73.1500000 0.330283E+00 +7 28.5500000 0.415861E+00 +8 11.7700000 0.189253E+00 +9 3.3000000 0.115889E-01 +10 1.1730000 -0.128385E-02 +11 0.1752000 0.425883E-03 S 11 - 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1 0.1900000 1.0000000 +1 0.190 1.0000000 D 1 - 1 0.0552000 1.0000000 +1 0.0552000 1.0000000 SILICON S 11 - 1 78860.0000000 0.270443E-03 - 2 11820.0000000 0.209717E-02 - 3 2692.0000000 0.108506E-01 - 4 763.4000000 0.436754E-01 - 5 249.6000000 0.137653E+00 - 6 90.2800000 0.316644E+00 - 7 35.2900000 0.418581E+00 - 8 14.5100000 0.210212E+00 - 9 4.0530000 0.144952E-01 - 10 1.4820000 -0.203590E-02 - 11 0.2517000 0.624186E-03 +1 78860.0000000 0.270443E-03 +2 11820.0000000 0.209717E-02 +3 2692.0000000 0.108506E-01 +4 763.4000000 0.436754E-01 +5 249.6000000 0.137653E+00 +6 90.2800000 0.316644E+00 +7 35.2900000 0.418581E+00 +8 14.5100000 0.210212E+00 +9 4.0530000 0.144952E-01 +10 1.4820000 -0.203590E-02 +11 0.2517000 0.624186E-03 S 11 - 1 78860.0000000 -0.723177E-04 - 2 11820.0000000 -0.555116E-03 - 3 2692.0000000 -0.293805E-02 - 4 763.4000000 -0.117687E-01 - 5 249.6000000 -0.402907E-01 - 6 90.2800000 -0.100609E+00 - 7 35.2900000 -0.196528E+00 - 8 14.5100000 -0.102382E+00 - 9 4.0530000 0.527190E+00 - 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1 0.0924300 1.0000000 +1 0.0924300 1.0000000 S 1 - 1 0.0332000 1.0000000 +1 0.0332000 1.0000000 P 7 - 1 315.9000000 0.392656E-02 - 2 74.4200000 0.298811E-01 - 3 23.4800000 0.127212E+00 - 4 8.4880000 0.320943E+00 - 5 3.2170000 0.455429E+00 - 6 1.2290000 0.268563E+00 - 7 0.2964000 0.188336E-01 +1 315.9000000 0.392656E-02 +2 74.4200000 0.298811E-01 +3 23.4800000 0.127212E+00 +4 8.4880000 0.320943E+00 +5 3.2170000 0.455429E+00 +6 1.2290000 0.268563E+00 +7 0.2964000 0.188336E-01 P 7 - 1 315.9000000 -0.858302E-03 - 2 74.4200000 -0.630328E-02 - 3 23.4800000 -0.288255E-01 - 4 8.4880000 -0.694560E-01 - 5 3.2170000 -0.119493E+00 - 6 1.2290000 -0.199581E-01 - 7 0.2964000 0.510268E+00 +1 315.9000000 -0.858302E-03 +2 74.4200000 -0.630328E-02 +3 23.4800000 -0.288255E-01 +4 8.4880000 -0.694560E-01 +5 3.2170000 -0.119493E+00 +6 1.2290000 -0.199581E-01 +7 0.2964000 0.510268E+00 P 1 - 1 0.0876800 1.0000000 +1 0.0876800 1.0000000 P 1 - 1 0.0250000 1.0000000 +1 0.0250000 1.0000000 D 1 - 1 1.8030000 1.0000000 +1 1.803 1.0000000 D 1 - 1 0.2750000 1.0000000 +1 0.275 1.0000000 D 1 - 1 0.0840000 1.0000000 +1 0.0840000 1.0000000 PHOSPHORUS S 11 - 1 94840.0000000 0.255509E-03 - 2 14220.0000000 0.198193E-02 - 3 3236.0000000 0.102760E-01 - 4 917.1000000 0.414823E-01 - 5 299.5000000 0.131984E+00 - 6 108.1000000 0.308662E+00 - 7 42.1800000 0.420647E+00 - 8 17.2800000 0.222878E+00 - 9 4.8580000 0.164035E-01 - 10 1.8180000 -0.254255E-02 - 11 0.3372000 0.748050E-03 +1 94840.0000000 0.255509E-03 +2 14220.0000000 0.198193E-02 +3 3236.0000000 0.102760E-01 +4 917.1000000 0.414823E-01 +5 299.5000000 0.131984E+00 +6 108.1000000 0.308662E+00 +7 42.1800000 0.420647E+00 +8 17.2800000 0.222878E+00 +9 4.8580000 0.164035E-01 +10 1.8180000 -0.254255E-02 +11 0.3372000 0.748050E-03 S 11 - 1 94840.0000000 -0.696939E-04 - 2 14220.0000000 -0.535266E-03 - 3 3236.0000000 -0.283709E-02 - 4 917.1000000 -0.113983E-01 - 5 299.5000000 -0.392929E-01 - 6 108.1000000 -0.996364E-01 - 7 42.1800000 -0.197983E+00 - 8 17.2800000 -0.114860E+00 - 9 4.8580000 0.518595E+00 - 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1 0.3740000 1.0000000 +1 0.374 1.0000000 D 1 - 1 0.1160000 1.0000000 +1 0.1160000 1.0000000 SULFUR S 11 - 1 110800.0000000 0.247635E-03 - 2 16610.0000000 0.192026E-02 - 3 3781.0000000 0.996192E-02 - 4 1071.0000000 0.402975E-01 - 5 349.8000000 0.128604E+00 - 6 126.3000000 0.303480E+00 - 7 49.2600000 0.421432E+00 - 8 20.1600000 0.230781E+00 - 9 5.7200000 0.178971E-01 - 10 2.1820000 -0.297516E-02 - 11 0.4327000 0.849522E-03 +1 110800.0000000 0.247635E-03 +2 16610.0000000 0.192026E-02 +3 3781.0000000 0.996192E-02 +4 1071.0000000 0.402975E-01 +5 349.8000000 0.128604E+00 +6 126.3000000 0.303480E+00 +7 49.2600000 0.421432E+00 +8 20.1600000 0.230781E+00 +9 5.7200000 0.178971E-01 +10 2.1820000 -0.297516E-02 +11 0.4327000 0.849522E-03 S 11 - 1 110800.0000000 -0.687039E-04 - 2 16610.0000000 -0.527681E-03 - 3 3781.0000000 -0.279671E-02 - 4 1071.0000000 -0.112651E-01 - 5 349.8000000 -0.388834E-01 - 6 126.3000000 -0.995025E-01 - 7 49.2600000 -0.199740E+00 - 8 20.1600000 -0.123360E+00 - 9 5.7200000 0.513194E+00 - 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1 0.1570000 1.0000000 +1 0.1570000 1.0000000 S 1 - 1 0.0507000 1.0000000 +1 0.0507000 1.0000000 P 7 - 1 399.7000000 0.447541E-02 - 2 94.1900000 0.341708E-01 - 3 29.7500000 0.144250E+00 - 4 10.7700000 0.353928E+00 - 5 4.1190000 0.459085E+00 - 6 1.6250000 0.206383E+00 - 7 0.4726000 0.102141E-01 +1 399.7000000 0.447541E-02 +2 94.1900000 0.341708E-01 +3 29.7500000 0.144250E+00 +4 10.7700000 0.353928E+00 +5 4.1190000 0.459085E+00 +6 1.6250000 0.206383E+00 +7 0.4726000 0.102141E-01 P 7 - 1 399.7000000 -0.116251E-02 - 2 94.1900000 -0.865664E-02 - 3 29.7500000 -0.390886E-01 - 4 10.7700000 -0.934625E-01 - 5 4.1190000 -0.147994E+00 - 6 1.6250000 0.301904E-01 - 7 0.4726000 0.561573E+00 +1 399.7000000 -0.116251E-02 +2 94.1900000 -0.865664E-02 +3 29.7500000 -0.390886E-01 +4 10.7700000 -0.934625E-01 +5 4.1190000 -0.147994E+00 +6 1.6250000 0.301904E-01 +7 0.4726000 0.561573E+00 P 1 - 1 0.1407000 1.0000000 +1 0.1407000 1.0000000 P 1 - 1 0.0399000 1.0000000 +1 0.0399000 1.0000000 D 1 - 1 2.9940000 1.0000000 +1 2.994 1.0000000 D 1 - 1 0.4810000 1.0000000 +1 0.481 1.0000000 D 1 - 1 0.1550000 1.0000000 +1 0.1550000 1.0000000 CHLORINE S 11 - 1 127900.0000000 0.241153E-03 - 2 19170.0000000 0.187095E-02 - 3 4363.0000000 0.970827E-02 - 4 1236.0000000 0.393153E-01 - 5 403.6000000 0.125932E+00 - 6 145.7000000 0.299341E+00 - 7 56.8100000 0.421886E+00 - 8 23.2300000 0.237201E+00 - 9 6.6440000 0.191531E-01 - 10 2.5750000 -0.334792E-02 - 11 0.5371000 0.929883E-03 +1 127900.0000000 0.241153E-03 +2 19170.0000000 0.187095E-02 +3 4363.0000000 0.970827E-02 +4 1236.0000000 0.393153E-01 +5 403.6000000 0.125932E+00 +6 145.7000000 0.299341E+00 +7 56.8100000 0.421886E+00 +8 23.2300000 0.237201E+00 +9 6.6440000 0.191531E-01 +10 2.5750000 -0.334792E-02 +11 0.5371000 0.929883E-03 S 11 - 1 127900.0000000 -0.678922E-04 - 2 19170.0000000 -0.521836E-03 - 3 4363.0000000 -0.276513E-02 - 4 1236.0000000 -0.111537E-01 - 5 403.6000000 -0.385919E-01 - 6 145.7000000 -0.994848E-01 - 7 56.8100000 -0.201392E+00 - 8 23.2300000 -0.130313E+00 - 9 6.6440000 0.509443E+00 - 10 2.5750000 0.610725E+00 - 11 0.5371000 0.421549E-01 +1 127900.0000000 -0.678922E-04 +2 19170.0000000 -0.521836E-03 +3 4363.0000000 -0.276513E-02 +4 1236.0000000 -0.111537E-01 +5 403.6000000 -0.385919E-01 +6 145.7000000 -0.994848E-01 +7 56.8100000 -0.201392E+00 +8 23.2300000 -0.130313E+00 +9 6.6440000 0.509443E+00 +10 2.5750000 0.610725E+00 +11 0.5371000 0.421549E-01 S 11 - 1 127900.0000000 0.204986E-04 - 2 19170.0000000 0.158298E-03 - 3 4363.0000000 0.833639E-03 - 4 1236.0000000 0.339880E-02 - 5 403.6000000 0.116738E-01 - 6 145.7000000 0.309622E-01 - 7 56.8100000 0.629533E-01 - 8 23.2300000 0.460257E-01 - 9 6.6440000 -0.219312E+00 - 10 2.5750000 -0.408773E+00 - 11 0.5371000 0.638465E+00 +1 127900.0000000 0.204986E-04 +2 19170.0000000 0.158298E-03 +3 4363.0000000 0.833639E-03 +4 1236.0000000 0.339880E-02 +5 403.6000000 0.116738E-01 +6 145.7000000 0.309622E-01 +7 56.8100000 0.629533E-01 +8 23.2300000 0.460257E-01 +9 6.6440000 -0.219312E+00 +10 2.5750000 -0.408773E+00 +11 0.5371000 0.638465E+00 S 1 - 1 0.1938000 1.0000000 +1 0.1938000 1.0000000 S 1 - 1 0.0608000 1.0000000 +1 0.0608000 1.0000000 P 7 - 1 417.6000000 0.525982E-02 - 2 98.3300000 0.398332E-01 - 3 31.0400000 0.164655E+00 - 4 11.1900000 0.387322E+00 - 5 4.2490000 0.457072E+00 - 6 1.6240000 0.151636E+00 - 7 0.5322000 0.181615E-02 +1 417.6000000 0.525982E-02 +2 98.3300000 0.398332E-01 +3 31.0400000 0.164655E+00 +4 11.1900000 0.387322E+00 +5 4.2490000 0.457072E+00 +6 1.6240000 0.151636E+00 +7 0.5322000 0.181615E-02 P 7 - 1 417.6000000 -0.143570E-02 - 2 98.3300000 -0.107796E-01 - 3 31.0400000 -0.470075E-01 - 4 11.1900000 -0.111030E+00 - 5 4.2490000 -0.153275E+00 - 6 1.6240000 0.894609E-01 - 7 0.5322000 0.579444E+00 +1 417.6000000 -0.143570E-02 +2 98.3300000 -0.107796E-01 +3 31.0400000 -0.470075E-01 +4 11.1900000 -0.111030E+00 +5 4.2490000 -0.153275E+00 +6 1.6240000 0.894609E-01 +7 0.5322000 0.579444E+00 P 1 - 1 0.1620000 1.0000000 +1 0.1620000 1.0000000 P 1 - 1 0.0466000 1.0000000 +1 0.0466000 1.0000000 D 1 - 1 3.6520000 1.0000000 +1 3.652 1.0000000 D 1 - 1 0.6030000 1.0000000 +1 0.603 1.0000000 D 1 - 1 0.1980000 1.0000000 +1 0.1980000 1.0000000 ARGON S 11 - 1 145700.0000000 0.236700E-03 - 2 21840.0000000 0.183523E-02 - 3 4972.0000000 0.952860E-02 - 4 1408.0000000 0.386283E-01 - 5 459.7000000 0.124081E+00 - 6 165.9000000 0.296471E+00 - 7 64.6900000 0.422068E+00 - 8 26.4400000 0.241711E+00 - 9 7.6280000 0.200509E-01 - 10 2.9960000 -0.361000E-02 - 11 0.6504000 0.975607E-03 +1 145700.0000000 0.236700E-03 +2 21840.0000000 0.183523E-02 +3 4972.0000000 0.952860E-02 +4 1408.0000000 0.386283E-01 +5 459.7000000 0.124081E+00 +6 165.9000000 0.296471E+00 +7 64.6900000 0.422068E+00 +8 26.4400000 0.241711E+00 +9 7.6280000 0.200509E-01 +10 2.9960000 -0.361000E-02 +11 0.6504000 0.975607E-03 S 11 - 1 145700.0000000 -0.674910E-04 - 2 21840.0000000 -0.518522E-03 - 3 4972.0000000 -0.274825E-02 - 4 1408.0000000 -0.111007E-01 - 5 459.7000000 -0.384820E-01 - 6 165.9000000 -0.997599E-01 - 7 64.6900000 -0.203088E+00 - 8 26.4400000 -0.135608E+00 - 9 7.6280000 0.507195E+00 - 10 2.9960000 0.612898E+00 - 11 0.6504000 0.442968E-01 +1 145700.0000000 -0.674910E-04 +2 21840.0000000 -0.518522E-03 +3 4972.0000000 -0.274825E-02 +4 1408.0000000 -0.111007E-01 +5 459.7000000 -0.384820E-01 +6 165.9000000 -0.997599E-01 +7 64.6900000 -0.203088E+00 +8 26.4400000 -0.135608E+00 +9 7.6280000 0.507195E+00 +10 2.9960000 0.612898E+00 +11 0.6504000 0.442968E-01 S 11 - 1 145700.0000000 0.210457E-04 - 2 21840.0000000 0.162565E-03 - 3 4972.0000000 0.855463E-03 - 4 1408.0000000 0.349745E-02 - 5 459.7000000 0.120156E-01 - 6 165.9000000 0.321368E-01 - 7 64.6900000 0.655279E-01 - 8 26.4400000 0.499370E-01 - 9 7.6280000 -0.229769E+00 - 10 2.9960000 -0.421006E+00 - 11 0.6504000 0.642331E+00 +1 145700.0000000 0.210457E-04 +2 21840.0000000 0.162565E-03 +3 4972.0000000 0.855463E-03 +4 1408.0000000 0.349745E-02 +5 459.7000000 0.120156E-01 +6 165.9000000 0.321368E-01 +7 64.6900000 0.655279E-01 +8 26.4400000 0.499370E-01 +9 7.6280000 -0.229769E+00 +10 2.9960000 -0.421006E+00 +11 0.6504000 0.642331E+00 S 1 - 1 0.2337000 1.0000000 +1 0.2337000 1.0000000 S 1 - 1 0.0709000 1.0000000 +1 0.0709000 1.0000000 P 7 - 1 453.7000000 0.570555E-02 - 2 106.8000000 0.430460E-01 - 3 33.7300000 0.176591E+00 - 4 12.1300000 0.406863E+00 - 5 4.5940000 0.452549E+00 - 6 1.6780000 0.122801E+00 - 7 0.5909000 -0.445996E-02 +1 453.7000000 0.570555E-02 +2 106.8000000 0.430460E-01 +3 33.7300000 0.176591E+00 +4 12.1300000 0.406863E+00 +5 4.5940000 0.452549E+00 +6 1.6780000 0.122801E+00 +7 0.5909000 -0.445996E-02 P 7 - 1 453.7000000 -0.160655E-02 - 2 106.8000000 -0.121714E-01 - 3 33.7300000 -0.520789E-01 - 4 12.1300000 -0.123737E+00 - 5 4.5940000 -0.151619E+00 - 6 1.6780000 0.142425E+00 - 7 0.5909000 0.584501E+00 +1 453.7000000 -0.160655E-02 +2 106.8000000 -0.121714E-01 +3 33.7300000 -0.520789E-01 +4 12.1300000 -0.123737E+00 +5 4.5940000 -0.151619E+00 +6 1.6780000 0.142425E+00 +7 0.5909000 0.584501E+00 P 1 - 1 0.1852000 1.0000000 +1 0.1852000 1.0000000 P 1 - 1 0.0533000 1.0000000 +1 0.0533000 1.0000000 D 1 - 1 4.3900000 1.0000000 +1 4.390 1.0000000 D 1 - 1 0.7390000 1.0000000 +1 0.739 1.0000000 D 1 - 1 0.2380000 1.0000000 - - +1 0.2380000 1.0000000 +$END \ No newline at end of file diff --git a/data/basis/jul-cc-pv_q+d_z b/data/basis/jul-cc-pv_q+d_z index fa2aebc4..27a6e36e 100644 --- a/data/basis/jul-cc-pv_q+d_z +++ b/data/basis/jul-cc-pv_q+d_z @@ -1,1323 +1,1336 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: jul-cc-pV(Q+d)Z +! Description: jul-cc-pV(Q+d)Z basis of Papajak/Truhlar +! Role: orbital +! Version: 0 (Data from the Original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN S 3 - 1 82.6400000 0.0020060 - 2 12.4100000 0.0153430 - 3 2.8240000 0.0755790 +1 82.6400000 0.0020060 +2 12.4100000 0.0153430 +3 2.8240000 0.0755790 S 1 - 1 0.7977000 1.0000000 +1 0.7977000 1.0000000 S 1 - 1 0.2581000 1.0000000 +1 0.2581000 1.0000000 S 1 - 1 0.0898900 1.0000000 +1 0.0898900 1.0000000 P 1 - 1 2.2920000 1.0000000 +1 2.2920000 1.0000000 P 1 - 1 0.8380000 1.0000000 +1 0.8380000 1.0000000 P 1 - 1 0.2920000 1.0000000 +1 0.2920000 1.0000000 D 1 - 1 2.0620000 1.0000000 +1 2.0620000 1.0000000 D 1 - 1 0.6620000 1.0000000 +1 0.6620000 1.0000000 F 1 - 1 1.3970000 1.0000000 +1 1.3970000 1.0000000 HELIUM S 4 - 1 528.5000000 0.0009400 - 2 79.3100000 0.0072140 - 3 18.0500000 0.0359750 - 4 5.0850000 0.1277820 +1 528.5000000 0.0009400 +2 79.3100000 0.0072140 +3 18.0500000 0.0359750 +4 5.0850000 0.1277820 S 1 - 1 1.6090000 1.0000000 +1 1.6090000 1.0000000 S 1 - 1 0.5363000 1.0000000 +1 0.5363000 1.0000000 S 1 - 1 0.1833000 1.0000000 +1 0.1833000 1.0000000 P 1 - 1 5.9940000 1.0000000 +1 5.9940000 1.0000000 P 1 - 1 1.7450000 1.0000000 +1 1.7450000 1.0000000 P 1 - 1 0.5600000 1.0000000 +1 0.5600000 1.0000000 D 1 - 1 4.2990000 1.0000000 +1 4.2990000 1.0000000 D 1 - 1 1.2230000 1.0000000 +1 1.2230000 1.0000000 F 1 - 1 2.6800000 1.0000000 +1 2.6800000 1.0000000 LITHIUM S 9 - 1 6601.0000000 0.0001170 - 2 989.7000000 0.0009110 - 3 225.7000000 0.0047280 - 4 64.2900000 0.0191970 - 5 21.1800000 0.0630470 - 6 7.7240000 0.1632080 - 7 3.0030000 0.3148270 - 8 1.2120000 0.3939360 - 9 0.4930000 0.1969180 +1 6601.0000000 0.0001170 +2 989.7000000 0.0009110 +3 225.7000000 0.0047280 +4 64.2900000 0.0191970 +5 21.1800000 0.0630470 +6 7.7240000 0.1632080 +7 3.0030000 0.3148270 +8 1.2120000 0.3939360 +9 0.4930000 0.1969180 S 9 - 1 6601.0000000 -0.0000180 - 2 989.7000000 -0.0001420 - 3 225.7000000 -0.0007410 - 4 64.2900000 -0.0030200 - 5 21.1800000 -0.0101230 - 6 7.7240000 -0.0270940 - 7 3.0030000 -0.0573590 - 8 1.2120000 -0.0938950 - 9 0.4930000 -0.1210910 +1 6601.0000000 -0.0000180 +2 989.7000000 -0.0001420 +3 225.7000000 -0.0007410 +4 64.2900000 -0.0030200 +5 21.1800000 -0.0101230 +6 7.7240000 -0.0270940 +7 3.0030000 -0.0573590 +8 1.2120000 -0.0938950 +9 0.4930000 -0.1210910 S 1 - 1 0.0951500 1.0000000 +1 0.0951500 1.0000000 S 1 - 1 0.0479100 1.0000000 +1 0.0479100 1.0000000 S 1 - 1 0.0222000 1.0000000 +1 0.0222000 1.0000000 S 1 - 1 0.0063600 1.0000000 +1 0.0063600 1.0000000 P 3 - 1 6.2500000 0.0033880 - 2 1.3700000 0.0193160 - 3 0.3672000 0.0791040 +1 6.2500000 0.0033880 +2 1.3700000 0.0193160 +3 0.3672000 0.0791040 P 1 - 1 0.1192000 1.0000000 +1 0.1192000 1.0000000 P 1 - 1 0.0447400 1.0000000 +1 0.0447400 1.0000000 P 1 - 1 0.0179500 1.0000000 +1 0.0179500 1.0000000 P 1 - 1 0.0075600 1.0000000 +1 0.0075600 1.0000000 D 1 - 1 0.3440000 1.0000000 +1 0.3440000 1.0000000 D 1 - 1 0.1530000 1.0000000 +1 0.1530000 1.0000000 D 1 - 1 0.0680000 1.0000000 +1 0.0680000 1.0000000 D 1 - 1 0.0266000 1.0000000 +1 0.0266000 1.0000000 F 1 - 1 0.2460000 1.0000000 +1 0.2460000 1.0000000 F 1 - 1 0.1292000 1.0000000 +1 0.1292000 1.0000000 F 1 - 1 0.0552000 1.0000000 +1 0.0552000 1.0000000 G 1 - 1 0.2380000 1.0000000 +1 0.2380000 1.0000000 G 1 - 1 0.1050000 1.0000000 +1 0.1050000 1.0000000 BERYLLIUM S 9 - 1 14630.0000000 0.0000920 - 2 2191.0000000 0.0007130 - 3 498.2000000 0.0037350 - 4 140.9000000 0.0154680 - 5 45.8600000 0.0528740 - 6 16.4700000 0.1456940 - 7 6.3190000 0.3026810 - 8 2.5350000 0.4049360 - 9 1.0350000 0.2223870 +1 14630.0000000 0.0000920 +2 2191.0000000 0.0007130 +3 498.2000000 0.0037350 +4 140.9000000 0.0154680 +5 45.8600000 0.0528740 +6 16.4700000 0.1456940 +7 6.3190000 0.3026810 +8 2.5350000 0.4049360 +9 1.0350000 0.2223870 S 9 - 1 14630.0000000 -0.0000170 - 2 2191.0000000 -0.0001300 - 3 498.2000000 -0.0006790 - 4 140.9000000 -0.0028570 - 5 45.8600000 -0.0098130 - 6 16.4700000 -0.0286090 - 7 6.3190000 -0.0637600 - 8 2.5350000 -0.1172310 - 9 1.0350000 -0.1212020 +1 14630.0000000 -0.0000170 +2 2191.0000000 -0.0001300 +3 498.2000000 -0.0006790 +4 140.9000000 -0.0028570 +5 45.8600000 -0.0098130 +6 16.4700000 -0.0286090 +7 6.3190000 -0.0637600 +8 2.5350000 -0.1172310 +9 1.0350000 -0.1212020 S 1 - 1 0.2528000 1.0000000 +1 0.2528000 1.0000000 S 1 - 1 0.1052000 1.0000000 +1 0.1052000 1.0000000 S 1 - 1 0.0426100 1.0000000 +1 0.0426100 1.0000000 S 1 - 1 0.0143900 1.0000000 +1 0.0143900 1.0000000 P 3 - 1 14.0300000 0.0040990 - 2 3.1680000 0.0256260 - 3 0.9024000 0.1037680 +1 14.0300000 0.0040990 +2 3.1680000 0.0256260 +3 0.9024000 0.1037680 P 1 - 1 0.3036000 1.0000000 +1 0.3036000 1.0000000 P 1 - 1 0.1130000 1.0000000 +1 0.1130000 1.0000000 P 1 - 1 0.0428600 1.0000000 +1 0.0428600 1.0000000 P 1 - 1 0.0065000 1.0000000 +1 0.0065000 1.0000000 D 1 - 1 1.0720000 1.0000000 +1 1.0720000 1.0000000 D 1 - 1 0.4410000 1.0000000 +1 0.4410000 1.0000000 D 1 - 1 0.1811000 1.0000000 +1 0.1811000 1.0000000 D 1 - 1 0.0554000 1.0000000 +1 0.0554000 1.0000000 F 1 - 1 0.4810000 1.0000000 +1 0.4810000 1.0000000 F 1 - 1 0.2550000 1.0000000 +1 0.2550000 1.0000000 F 1 - 1 0.0930000 1.0000000 +1 0.0930000 1.0000000 G 1 - 1 0.4150000 1.0000000 +1 0.4150000 1.0000000 G 1 - 1 0.1834000 1.0000000 +1 0.1834000 1.0000000 BORON S 9 - 1 23870.0000000 0.0000880 - 2 3575.0000000 0.0006870 - 3 812.8000000 0.0036000 - 4 229.7000000 0.0149490 - 5 74.6900000 0.0514350 - 6 26.8100000 0.1433020 - 7 10.3200000 0.3009350 - 8 4.1780000 0.4035260 - 9 1.7270000 0.2253400 +1 23870.0000000 0.0000880 +2 3575.0000000 0.0006870 +3 812.8000000 0.0036000 +4 229.7000000 0.0149490 +5 74.6900000 0.0514350 +6 26.8100000 0.1433020 +7 10.3200000 0.3009350 +8 4.1780000 0.4035260 +9 1.7270000 0.2253400 S 9 - 1 23870.0000000 -0.0000180 - 2 3575.0000000 -0.0001390 - 3 812.8000000 -0.0007250 - 4 229.7000000 -0.0030630 - 5 74.6900000 -0.0105810 - 6 26.8100000 -0.0313650 - 7 10.3200000 -0.0710120 - 8 4.1780000 -0.1321030 - 9 1.7270000 -0.1230720 +1 23870.0000000 -0.0000180 +2 3575.0000000 -0.0001390 +3 812.8000000 -0.0007250 +4 229.7000000 -0.0030630 +5 74.6900000 -0.0105810 +6 26.8100000 -0.0313650 +7 10.3200000 -0.0710120 +8 4.1780000 -0.1321030 +9 1.7270000 -0.1230720 S 1 - 1 0.4704000 1.0000000 +1 0.4704000 1.0000000 S 1 - 1 0.1896000 1.0000000 +1 0.1896000 1.0000000 S 1 - 1 0.0739400 1.0000000 +1 0.0739400 1.0000000 S 1 - 1 0.0272100 1.0000000 +1 0.0272100 1.0000000 P 3 - 1 22.2600000 0.0050950 - 2 5.0580000 0.0332060 - 3 1.4870000 0.1323140 +1 22.2600000 0.0050950 +2 5.0580000 0.0332060 +3 1.4870000 0.1323140 P 1 - 1 0.5071000 1.0000000 +1 0.5071000 1.0000000 P 1 - 1 0.1812000 1.0000000 +1 0.1812000 1.0000000 P 1 - 1 0.0646300 1.0000000 +1 0.0646300 1.0000000 P 1 - 1 0.0187800 1.0000000 +1 0.0187800 1.0000000 D 1 - 1 1.1100000 1.0000000 +1 1.1100000 1.0000000 D 1 - 1 0.4020000 1.0000000 +1 0.4020000 1.0000000 D 1 - 1 0.1450000 1.0000000 +1 0.1450000 1.0000000 D 1 - 1 0.0466000 1.0000000 +1 0.0466000 1.0000000 F 1 - 1 0.8820000 1.0000000 +1 0.8820000 1.0000000 F 1 - 1 0.3110000 1.0000000 +1 0.3110000 1.0000000 F 1 - 1 0.1130000 1.0000000 +1 0.1130000 1.0000000 G 1 - 1 0.6730000 1.0000000 +1 0.6730000 1.0000000 G 1 - 1 0.2730000 1.0000000 +1 0.2730000 1.0000000 CARBON S 9 - 1 33980.0000000 0.0000910 - 2 5089.0000000 0.0007040 - 3 1157.0000000 0.0036930 - 4 326.6000000 0.0153600 - 5 106.1000000 0.0529290 - 6 38.1100000 0.1470430 - 7 14.7500000 0.3056310 - 8 6.0350000 0.3993450 - 9 2.5300000 0.2170510 +1 33980.0000000 0.0000910 +2 5089.0000000 0.0007040 +3 1157.0000000 0.0036930 +4 326.6000000 0.0153600 +5 106.1000000 0.0529290 +6 38.1100000 0.1470430 +7 14.7500000 0.3056310 +8 6.0350000 0.3993450 +9 2.5300000 0.2170510 S 9 - 1 33980.0000000 -0.0000190 - 2 5089.0000000 -0.0001510 - 3 1157.0000000 -0.0007850 - 4 326.6000000 -0.0033240 - 5 106.1000000 -0.0115120 - 6 38.1100000 -0.0341600 - 7 14.7500000 -0.0771730 - 8 6.0350000 -0.1414930 - 9 2.5300000 -0.1180190 +1 33980.0000000 -0.0000190 +2 5089.0000000 -0.0001510 +3 1157.0000000 -0.0007850 +4 326.6000000 -0.0033240 +5 106.1000000 -0.0115120 +6 38.1100000 -0.0341600 +7 14.7500000 -0.0771730 +8 6.0350000 -0.1414930 +9 2.5300000 -0.1180190 S 1 - 1 0.7355000 1.0000000 +1 0.7355000 1.0000000 S 1 - 1 0.2905000 1.0000000 +1 0.2905000 1.0000000 S 1 - 1 0.1111000 1.0000000 +1 0.1111000 1.0000000 S 1 - 1 0.0414500 1.0000000 +1 0.0414500 1.0000000 P 3 - 1 34.5100000 0.0053780 - 2 7.9150000 0.0361320 - 3 2.3680000 0.1424930 +1 34.5100000 0.0053780 +2 7.9150000 0.0361320 +3 2.3680000 0.1424930 P 1 - 1 0.8132000 1.0000000 +1 0.8132000 1.0000000 P 1 - 1 0.2890000 1.0000000 +1 0.2890000 1.0000000 P 1 - 1 0.1007000 1.0000000 +1 0.1007000 1.0000000 P 1 - 1 0.0321800 1.0000000 +1 0.0321800 1.0000000 D 1 - 1 1.8480000 1.0000000 +1 1.8480000 1.0000000 D 1 - 1 0.6490000 1.0000000 +1 0.6490000 1.0000000 D 1 - 1 0.2280000 1.0000000 +1 0.2280000 1.0000000 D 1 - 1 0.0766000 1.0000000 +1 0.0766000 1.0000000 F 1 - 1 1.4190000 1.0000000 +1 1.4190000 1.0000000 F 1 - 1 0.4850000 1.0000000 +1 0.4850000 1.0000000 F 1 - 1 0.1870000 1.0000000 +1 0.1870000 1.0000000 G 1 - 1 1.0110000 1.0000000 +1 1.0110000 1.0000000 G 1 - 1 0.4240000 1.0000000 +1 0.4240000 1.0000000 NITROGEN S 9 - 1 45840.0000000 0.0000920 - 2 6868.0000000 0.0007170 - 3 1563.0000000 0.0037490 - 4 442.4000000 0.0155320 - 5 144.3000000 0.0531460 - 6 52.1800000 0.1467870 - 7 20.3400000 0.3046630 - 8 8.3810000 0.3976840 - 9 3.5290000 0.2176410 +1 45840.0000000 0.0000920 +2 6868.0000000 0.0007170 +3 1563.0000000 0.0037490 +4 442.4000000 0.0155320 +5 144.3000000 0.0531460 +6 52.1800000 0.1467870 +7 20.3400000 0.3046630 +8 8.3810000 0.3976840 +9 3.5290000 0.2176410 S 9 - 1 45840.0000000 -0.0000200 - 2 6868.0000000 -0.0001590 - 3 1563.0000000 -0.0008240 - 4 442.4000000 -0.0034780 - 5 144.3000000 -0.0119660 - 6 52.1800000 -0.0353880 - 7 20.3400000 -0.0800770 - 8 8.3810000 -0.1467220 - 9 3.5290000 -0.1163600 +1 45840.0000000 -0.0000200 +2 6868.0000000 -0.0001590 +3 1563.0000000 -0.0008240 +4 442.4000000 -0.0034780 +5 144.3000000 -0.0119660 +6 52.1800000 -0.0353880 +7 20.3400000 -0.0800770 +8 8.3810000 -0.1467220 +9 3.5290000 -0.1163600 S 1 - 1 1.0540000 1.0000000 +1 1.0540000 1.0000000 S 1 - 1 0.4118000 1.0000000 +1 0.4118000 1.0000000 S 1 - 1 0.1552000 1.0000000 +1 0.1552000 1.0000000 S 1 - 1 0.0546400 1.0000000 +1 0.0546400 1.0000000 P 3 - 1 49.3300000 0.0055330 - 2 11.3700000 0.0379620 - 3 3.4350000 0.1490280 +1 49.3300000 0.0055330 +2 11.3700000 0.0379620 +3 3.4350000 0.1490280 P 1 - 1 1.1820000 1.0000000 +1 1.1820000 1.0000000 P 1 - 1 0.4173000 1.0000000 +1 0.4173000 1.0000000 P 1 - 1 0.1428000 1.0000000 +1 0.1428000 1.0000000 P 1 - 1 0.0440200 1.0000000 +1 0.0440200 1.0000000 D 1 - 1 2.8370000 1.0000000 +1 2.8370000 1.0000000 D 1 - 1 0.9680000 1.0000000 +1 0.9680000 1.0000000 D 1 - 1 0.3350000 1.0000000 +1 0.3350000 1.0000000 D 1 - 1 0.1110000 1.0000000 +1 0.1110000 1.0000000 F 1 - 1 2.0270000 1.0000000 +1 2.0270000 1.0000000 F 1 - 1 0.6850000 1.0000000 +1 0.6850000 1.0000000 F 1 - 1 0.2450000 1.0000000 +1 0.2450000 1.0000000 G 1 - 1 1.4270000 1.0000000 +1 1.4270000 1.0000000 G 1 - 1 0.5590000 1.0000000 +1 0.5590000 1.0000000 OXYGEN S 9 - 1 61420.0000000 0.0000900 - 2 9199.0000000 0.0006980 - 3 2091.0000000 0.0036640 - 4 590.9000000 0.0152180 - 5 192.3000000 0.0524230 - 6 69.3200000 0.1459210 - 7 26.9700000 0.3052580 - 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3 4.4590000 0.1611430 +1 63.4200000 0.0060440 +2 14.6600000 0.0417990 +3 4.4590000 0.1611430 P 1 - 1 1.5310000 1.0000000 +1 1.5310000 1.0000000 P 1 - 1 0.5302000 1.0000000 +1 0.5302000 1.0000000 P 1 - 1 0.1750000 1.0000000 +1 0.1750000 1.0000000 P 1 - 1 0.0534800 1.0000000 +1 0.0534800 1.0000000 D 1 - 1 3.7750000 1.0000000 +1 3.7750000 1.0000000 D 1 - 1 1.3000000 1.0000000 +1 1.3000000 1.0000000 D 1 - 1 0.4440000 1.0000000 +1 0.4440000 1.0000000 D 1 - 1 0.1540000 1.0000000 +1 0.1540000 1.0000000 F 1 - 1 2.6660000 1.0000000 +1 2.6660000 1.0000000 F 1 - 1 0.8590000 1.0000000 +1 0.8590000 1.0000000 F 1 - 1 0.3240000 1.0000000 +1 0.3240000 1.0000000 G 1 - 1 1.8460000 1.0000000 +1 1.8460000 1.0000000 G 1 - 1 0.7140000 1.0000000 +1 0.7140000 1.0000000 FLUORINE S 9 - 1 74530.0000000 0.0000950 - 2 11170.0000000 0.0007380 - 3 2543.0000000 0.0038580 - 4 721.0000000 0.0159260 - 5 235.9000000 0.0542890 - 6 85.6000000 0.1495130 - 7 33.5500000 0.3082520 - 8 13.9300000 0.3948530 - 9 5.9150000 0.2110310 +1 74530.0000000 0.0000950 +2 11170.0000000 0.0007380 +3 2543.0000000 0.0038580 +4 721.0000000 0.0159260 +5 235.9000000 0.0542890 +6 85.6000000 0.1495130 +7 33.5500000 0.3082520 +8 13.9300000 0.3948530 +9 5.9150000 0.2110310 S 9 - 1 74530.0000000 -0.0000220 - 2 11170.0000000 -0.0001720 - 3 2543.0000000 -0.0008910 - 4 721.0000000 -0.0037480 - 5 235.9000000 -0.0128620 - 6 85.6000000 -0.0380610 - 7 33.5500000 -0.0862390 - 8 13.9300000 -0.1558650 - 9 5.9150000 -0.1109140 +1 74530.0000000 -0.0000220 +2 11170.0000000 -0.0001720 +3 2543.0000000 -0.0008910 +4 721.0000000 -0.0037480 +5 235.9000000 -0.0128620 +6 85.6000000 -0.0380610 +7 33.5500000 -0.0862390 +8 13.9300000 -0.1558650 +9 5.9150000 -0.1109140 S 1 - 1 1.8430000 1.0000000 +1 1.8430000 1.0000000 S 1 - 1 0.7124000 1.0000000 +1 0.7124000 1.0000000 S 1 - 1 0.2637000 1.0000000 +1 0.2637000 1.0000000 S 1 - 1 0.0859400 1.0000000 +1 0.0859400 1.0000000 P 3 - 1 80.3900000 0.0063470 - 2 18.6300000 0.0442040 - 3 5.6940000 0.1685140 +1 80.3900000 0.0063470 +2 18.6300000 0.0442040 +3 5.6940000 0.1685140 P 1 - 1 1.9530000 1.0000000 +1 1.9530000 1.0000000 P 1 - 1 0.6702000 1.0000000 +1 0.6702000 1.0000000 P 1 - 1 0.2166000 1.0000000 +1 0.2166000 1.0000000 P 1 - 1 0.0656800 1.0000000 +1 0.0656800 1.0000000 D 1 - 1 5.0140000 1.0000000 +1 5.0140000 1.0000000 D 1 - 1 1.7250000 1.0000000 +1 1.7250000 1.0000000 D 1 - 1 0.5860000 1.0000000 +1 0.5860000 1.0000000 D 1 - 1 0.2070000 1.0000000 +1 0.2070000 1.0000000 F 1 - 1 3.5620000 1.0000000 +1 3.5620000 1.0000000 F 1 - 1 1.1480000 1.0000000 +1 1.1480000 1.0000000 F 1 - 1 0.4600000 1.0000000 +1 0.4600000 1.0000000 G 1 - 1 2.3760000 1.0000000 +1 2.3760000 1.0000000 G 1 - 1 0.9240000 1.0000000 +1 0.9240000 1.0000000 NEON S 9 - 1 99920.0000000 0.0000860 - 2 14960.0000000 0.0006690 - 3 3399.0000000 0.0035180 - 4 958.9000000 0.0146670 - 5 311.2000000 0.0509620 - 6 111.7000000 0.1437440 - 7 43.3200000 0.3045620 - 8 17.8000000 0.4001050 - 9 7.5030000 0.2186440 +1 99920.0000000 0.0000860 +2 14960.0000000 0.0006690 +3 3399.0000000 0.0035180 +4 958.9000000 0.0146670 +5 311.2000000 0.0509620 +6 111.7000000 0.1437440 +7 43.3200000 0.3045620 +8 17.8000000 0.4001050 +9 7.5030000 0.2186440 S 9 - 1 99920.0000000 -0.0000200 - 2 14960.0000000 -0.0001580 - 3 3399.0000000 -0.0008240 - 4 958.9000000 -0.0035000 - 5 311.2000000 -0.0122330 - 6 111.7000000 -0.0370170 - 7 43.3200000 -0.0861130 - 8 17.8000000 -0.1583810 - 9 7.5030000 -0.1142880 +1 99920.0000000 -0.0000200 +2 14960.0000000 -0.0001580 +3 3399.0000000 -0.0008240 +4 958.9000000 -0.0035000 +5 311.2000000 -0.0122330 +6 111.7000000 -0.0370170 +7 43.3200000 -0.0861130 +8 17.8000000 -0.1583810 +9 7.5030000 -0.1142880 S 1 - 1 2.3370000 1.0000000 +1 2.3370000 1.0000000 S 1 - 1 0.9001000 1.0000000 +1 0.9001000 1.0000000 S 1 - 1 0.3301000 1.0000000 +1 0.3301000 1.0000000 S 1 - 1 0.1054000 1.0000000 +1 0.1054000 1.0000000 P 3 - 1 99.6800000 0.0065660 - 2 23.1500000 0.0459790 - 3 7.1080000 0.1734190 +1 99.6800000 0.0065660 +2 23.1500000 0.0459790 +3 7.1080000 0.1734190 P 1 - 1 2.4410000 1.0000000 +1 2.4410000 1.0000000 P 1 - 1 0.8339000 1.0000000 +1 0.8339000 1.0000000 P 1 - 1 0.2662000 1.0000000 +1 0.2662000 1.0000000 P 1 - 1 0.0817800 1.0000000 +1 0.0817800 1.0000000 D 1 - 1 6.4710000 1.0000000 +1 6.4710000 1.0000000 D 1 - 1 2.2130000 1.0000000 +1 2.2130000 1.0000000 D 1 - 1 0.7470000 1.0000000 +1 0.7470000 1.0000000 D 1 - 1 0.2730000 1.0000000 +1 0.2730000 1.0000000 F 1 - 1 4.6570000 1.0000000 +1 4.6570000 1.0000000 F 1 - 1 1.5240000 1.0000000 +1 1.5240000 1.0000000 F 1 - 1 0.6890000 1.0000000 +1 0.6890000 1.0000000 G 1 - 1 2.9830000 1.0000000 +1 2.9830000 1.0000000 G 1 - 1 1.2240000 1.0000000 +1 1.2240000 1.0000000 SODIUM S 16 - 1 1224000.0000000 0.478894E-05 - 2 183200.0000000 0.372395E-04 - 3 41700.0000000 0.195831E-03 - 4 11810.0000000 0.826698E-03 - 5 3853.0000000 0.300251E-02 - 6 1391.0000000 0.970310E-02 - 7 542.5000000 0.282337E-01 - 8 224.9000000 0.732058E-01 - 9 97.9300000 0.162897E+00 - 10 44.3100000 0.288708E+00 - 11 20.6500000 0.346829E+00 - 12 9.7290000 0.206865E+00 - 13 4.2280000 0.328009E-01 - 14 1.9690000 -0.647736E-03 - 15 0.8890000 0.145878E-02 - 16 0.3964000 -0.178346E-03 +1 1224000.0000000 0.478894E-05 +2 183200.0000000 0.372395E-04 +3 41700.0000000 0.195831E-03 +4 11810.0000000 0.826698E-03 +5 3853.0000000 0.300251E-02 +6 1391.0000000 0.970310E-02 +7 542.5000000 0.282337E-01 +8 224.9000000 0.732058E-01 +9 97.9300000 0.162897E+00 +10 44.3100000 0.288708E+00 +11 20.6500000 0.346829E+00 +12 9.7290000 0.206865E+00 +13 4.2280000 0.328009E-01 +14 1.9690000 -0.647736E-03 +15 0.8890000 0.145878E-02 +16 0.3964000 -0.178346E-03 S 16 - 1 1224000.0000000 -0.116958E-05 - 2 183200.0000000 -0.909110E-05 - 3 41700.0000000 -0.478499E-04 - 4 11810.0000000 -0.201962E-03 - 5 3853.0000000 -0.735837E-03 - 6 1391.0000000 -0.238746E-02 - 7 542.5000000 -0.704969E-02 - 8 224.9000000 -0.187856E-01 - 9 97.9300000 -0.446153E-01 - 10 44.3100000 -0.897741E-01 - 11 20.6500000 -0.142940E+00 - 12 9.7290000 -0.124315E+00 - 13 4.2280000 0.999648E-01 - 14 1.9690000 0.417080E+00 - 15 0.8890000 0.475123E+00 - 16 0.3964000 0.163268E+00 +1 1224000.0000000 -0.116958E-05 +2 183200.0000000 -0.909110E-05 +3 41700.0000000 -0.478499E-04 +4 11810.0000000 -0.201962E-03 +5 3853.0000000 -0.735837E-03 +6 1391.0000000 -0.238746E-02 +7 542.5000000 -0.704969E-02 +8 224.9000000 -0.187856E-01 +9 97.9300000 -0.446153E-01 +10 44.3100000 -0.897741E-01 +11 20.6500000 -0.142940E+00 +12 9.7290000 -0.124315E+00 +13 4.2280000 0.999648E-01 +14 1.9690000 0.417080E+00 +15 0.8890000 0.475123E+00 +16 0.3964000 0.163268E+00 S 16 - 1 1224000.0000000 0.175871E-06 - 2 183200.0000000 0.136594E-05 - 3 41700.0000000 0.719795E-05 - 4 11810.0000000 0.303349E-04 - 5 3853.0000000 0.110752E-03 - 6 1391.0000000 0.358596E-03 - 7 542.5000000 0.106272E-02 - 8 224.9000000 0.282687E-02 - 9 97.9300000 0.676742E-02 - 10 44.3100000 0.136480E-01 - 11 20.6500000 0.222814E-01 - 12 9.7290000 0.196011E-01 - 13 4.2280000 -0.167708E-01 - 14 1.9690000 -0.773734E-01 - 15 0.8890000 -0.113501E+00 - 16 0.3964000 -0.139130E+00 +1 1224000.0000000 0.175871E-06 +2 183200.0000000 0.136594E-05 +3 41700.0000000 0.719795E-05 +4 11810.0000000 0.303349E-04 +5 3853.0000000 0.110752E-03 +6 1391.0000000 0.358596E-03 +7 542.5000000 0.106272E-02 +8 224.9000000 0.282687E-02 +9 97.9300000 0.676742E-02 +10 44.3100000 0.136480E-01 +11 20.6500000 0.222814E-01 +12 9.7290000 0.196011E-01 +13 4.2280000 -0.167708E-01 +14 1.9690000 -0.773734E-01 +15 0.8890000 -0.113501E+00 +16 0.3964000 -0.139130E+00 S 1 - 1 0.0699300 1.0000000 +1 0.0699300 1.0000000 S 1 - 1 0.0328900 1.0000000 +1 0.0328900 1.0000000 S 1 - 1 0.0161200 1.0000000 +1 0.0161200 1.0000000 S 1 - 1 0.0050300 1.0000000 +1 0.0050300 1.0000000 P 9 - 1 413.4000000 0.908196E-03 - 2 97.9800000 0.741773E-02 - 3 31.3700000 0.357464E-01 - 4 11.6200000 0.118520E+00 - 5 4.6710000 0.261403E+00 - 6 1.9180000 0.378395E+00 - 7 0.7775000 0.334632E+00 - 8 0.3013000 0.126844E+00 - 9 0.2275000 -0.147117E-01 +1 413.4000000 0.908196E-03 +2 97.9800000 0.741773E-02 +3 31.3700000 0.357464E-01 +4 11.6200000 0.118520E+00 +5 4.6710000 0.261403E+00 +6 1.9180000 0.378395E+00 +7 0.7775000 0.334632E+00 +8 0.3013000 0.126844E+00 +9 0.2275000 -0.147117E-01 P 9 - 1 413.4000000 -0.901741E-04 - 2 97.9800000 -0.739342E-03 - 3 31.3700000 -0.357309E-02 - 4 11.6200000 -0.120142E-01 - 5 4.6710000 -0.267178E-01 - 6 1.9180000 -0.392753E-01 - 7 0.7775000 -0.376083E-01 - 8 0.3013000 -0.433228E-01 - 9 0.2275000 0.518003E-01 +1 413.4000000 -0.901741E-04 +2 97.9800000 -0.739342E-03 +3 31.3700000 -0.357309E-02 +4 11.6200000 -0.120142E-01 +5 4.6710000 -0.267178E-01 +6 1.9180000 -0.392753E-01 +7 0.7775000 -0.376083E-01 +8 0.3013000 -0.433228E-01 +9 0.2275000 0.518003E-01 P 1 - 1 0.0752700 1.0000000 +1 0.0752700 1.0000000 P 1 - 1 0.0312600 1.0000000 +1 0.0312600 1.0000000 P 1 - 1 0.0134200 1.0000000 +1 0.0134200 1.0000000 P 1 - 1 0.0077200 1.0000000 +1 0.0077200 1.0000000 D 1 - 1 0.1538000 1.0000000 +1 0.1538000 1.0000000 D 1 - 1 0.0865000 1.0000000 +1 0.0865000 1.0000000 D 1 - 1 0.0487000 1.0000000 +1 0.0487000 1.0000000 D 1 - 1 0.0210000 1.0000000 +1 0.0210000 1.0000000 F 1 - 1 0.1912000 1.0000000 +1 0.1912000 1.0000000 F 1 - 1 0.1036000 1.0000000 +1 0.1036000 1.0000000 F 1 - 1 0.0453000 1.0000000 +1 0.0453000 1.0000000 G 1 - 1 0.1722000 1.0000000 +1 0.1722000 1.0000000 G 1 - 1 0.0866000 1.0000000 +1 0.0866000 1.0000000 MAGNESIUM S 13 - 1 327600.0000000 0.309608E-04 - 2 49050.0000000 0.240954E-03 - 3 11150.0000000 0.126660E-02 - 4 3152.0000000 0.533359E-02 - 5 1025.0000000 0.190770E-01 - 6 368.8000000 0.588058E-01 - 7 143.2000000 0.151454E+00 - 8 58.9600000 0.300716E+00 - 9 25.4000000 0.381149E+00 - 10 11.1500000 0.213584E+00 - 11 4.0040000 0.231210E-01 - 12 1.7010000 -0.230757E-02 - 13 0.7060000 0.128900E-02 +1 327600.0000000 0.309608E-04 +2 49050.0000000 0.240954E-03 +3 11150.0000000 0.126660E-02 +4 3152.0000000 0.533359E-02 +5 1025.0000000 0.190770E-01 +6 368.8000000 0.588058E-01 +7 143.2000000 0.151454E+00 +8 58.9600000 0.300716E+00 +9 25.4000000 0.381149E+00 +10 11.1500000 0.213584E+00 +11 4.0040000 0.231210E-01 +12 1.7010000 -0.230757E-02 +13 0.7060000 0.128900E-02 S 13 - 1 327600.0000000 -0.783173E-05 - 2 49050.0000000 -0.607935E-04 - 3 11150.0000000 -0.321197E-03 - 4 3152.0000000 -0.134955E-02 - 5 1025.0000000 -0.490570E-02 - 6 368.8000000 -0.153561E-01 - 7 143.2000000 -0.423409E-01 - 8 58.9600000 -0.940603E-01 - 9 25.4000000 -0.163425E+00 - 10 11.1500000 -0.124754E+00 - 11 4.0040000 0.235623E+00 - 12 1.7010000 0.577563E+00 - 13 0.7060000 0.335232E+00 +1 327600.0000000 -0.783173E-05 +2 49050.0000000 -0.607935E-04 +3 11150.0000000 -0.321197E-03 +4 3152.0000000 -0.134955E-02 +5 1025.0000000 -0.490570E-02 +6 368.8000000 -0.153561E-01 +7 143.2000000 -0.423409E-01 +8 58.9600000 -0.940603E-01 +9 25.4000000 -0.163425E+00 +10 11.1500000 -0.124754E+00 +11 4.0040000 0.235623E+00 +12 1.7010000 0.577563E+00 +13 0.7060000 0.335232E+00 S 13 - 1 327600.0000000 0.150908E-05 - 2 49050.0000000 0.117134E-04 - 3 11150.0000000 0.618980E-04 - 4 3152.0000000 0.260088E-03 - 5 1025.0000000 0.946218E-03 - 6 368.8000000 0.296595E-02 - 7 143.2000000 0.821245E-02 - 8 58.9600000 0.183977E-01 - 9 25.4000000 0.326657E-01 - 10 11.1500000 0.257315E-01 - 11 4.0040000 -0.535351E-01 - 12 1.7010000 -0.156895E+00 - 13 0.7060000 -0.206659E+00 +1 327600.0000000 0.150908E-05 +2 49050.0000000 0.117134E-04 +3 11150.0000000 0.618980E-04 +4 3152.0000000 0.260088E-03 +5 1025.0000000 0.946218E-03 +6 368.8000000 0.296595E-02 +7 143.2000000 0.821245E-02 +8 58.9600000 0.183977E-01 +9 25.4000000 0.326657E-01 +10 11.1500000 0.257315E-01 +11 4.0040000 -0.535351E-01 +12 1.7010000 -0.156895E+00 +13 0.7060000 -0.206659E+00 S 1 - 1 0.1410000 1.0000000 +1 0.1410000 1.0000000 S 1 - 1 0.0680800 1.0000000 +1 0.0680800 1.0000000 S 1 - 1 0.0306300 1.0000000 +1 0.0306300 1.0000000 S 1 - 1 0.0123900 1.0000000 +1 0.0123900 1.0000000 P 9 - 1 539.6000000 0.833969E-03 - 2 127.9000000 0.689215E-02 - 3 41.0200000 0.337874E-01 - 4 15.2500000 0.114401E+00 - 5 6.1660000 0.259514E+00 - 6 2.5610000 0.385095E+00 - 7 1.0600000 0.335373E+00 - 8 0.4176000 0.110641E+00 - 9 0.2690000 -0.121315E-01 +1 539.6000000 0.833969E-03 +2 127.9000000 0.689215E-02 +3 41.0200000 0.337874E-01 +4 15.2500000 0.114401E+00 +5 6.1660000 0.259514E+00 +6 2.5610000 0.385095E+00 +7 1.0600000 0.335373E+00 +8 0.4176000 0.110641E+00 +9 0.2690000 -0.121315E-01 P 9 - 1 539.6000000 -0.132076E-03 - 2 127.9000000 -0.109538E-02 - 3 41.0200000 -0.539495E-02 - 4 15.2500000 -0.185572E-01 - 5 6.1660000 -0.427375E-01 - 6 2.5610000 -0.647684E-01 - 7 1.0600000 -0.627818E-01 - 8 0.4176000 -0.244912E-01 - 9 0.2690000 0.104761E+00 +1 539.6000000 -0.132076E-03 +2 127.9000000 -0.109538E-02 +3 41.0200000 -0.539495E-02 +4 15.2500000 -0.185572E-01 +5 6.1660000 -0.427375E-01 +6 2.5610000 -0.647684E-01 +7 1.0600000 -0.627818E-01 +8 0.4176000 -0.244912E-01 +9 0.2690000 0.104761E+00 P 1 - 1 0.1223000 1.0000000 +1 0.1223000 1.0000000 P 1 - 1 0.0547600 1.0000000 +1 0.0547600 1.0000000 P 1 - 1 0.0238800 1.0000000 +1 0.0238800 1.0000000 P 1 - 1 0.0070600 1.0000000 +1 0.0070600 1.0000000 D 1 - 1 0.1060000 1.0000000 +1 0.3570000 1.0000000 D 1 - 1 0.1944000 1.0000000 +1 0.1944000 1.0000000 D 1 - 1 0.3570000 1.0000000 +1 0.1060000 1.0000000 D 1 - 1 0.0382000 1.0000000 +1 0.0382000 1.0000000 F 1 - 1 0.1810000 1.0000000 +1 0.3590000 1.0000000 F 1 - 1 0.3590000 1.0000000 +1 0.1810000 1.0000000 F 1 - 1 0.0700000 1.0000000 +1 0.0700000 1.0000000 G 1 - 1 0.3070000 1.0000000 +1 0.3070000 1.0000000 G 1 - 1 0.1480000 1.0000000 +1 0.1480000 1.0000000 ALUMINUM S 13 - 1 419600.0000000 0.278219E-04 - 2 62830.0000000 0.216330E-03 - 3 14290.0000000 0.113754E-02 - 4 4038.0000000 0.479635E-02 - 5 1312.0000000 0.172389E-01 - 6 470.5000000 0.538066E-01 - 7 181.8000000 0.141326E+00 - 8 74.4600000 0.289268E+00 - 9 31.9000000 0.384825E+00 - 10 13.9600000 0.232852E+00 - 11 5.1800000 0.293330E-01 - 12 2.2650000 -0.300574E-02 - 13 0.9664000 0.166673E-02 +1 419600.0000000 0.278219E-04 +2 62830.0000000 0.216330E-03 +3 14290.0000000 0.113754E-02 +4 4038.0000000 0.479635E-02 +5 1312.0000000 0.172389E-01 +6 470.5000000 0.538066E-01 +7 181.8000000 0.141326E+00 +8 74.4600000 0.289268E+00 +9 31.9000000 0.384825E+00 +10 13.9600000 0.232852E+00 +11 5.1800000 0.293330E-01 +12 2.2650000 -0.300574E-02 +13 0.9664000 0.166673E-02 S 13 - 1 419600.0000000 -0.723754E-05 - 2 62830.0000000 -0.561733E-04 - 3 14290.0000000 -0.296528E-03 - 4 4038.0000000 -0.124913E-02 - 5 1312.0000000 -0.455101E-02 - 6 470.5000000 -0.144393E-01 - 7 181.8000000 -0.403464E-01 - 8 74.4600000 -0.922618E-01 - 9 31.9000000 -0.164510E+00 - 10 13.9600000 -0.141296E+00 - 11 5.1800000 0.195365E+00 - 12 2.2650000 0.572475E+00 - 13 0.9664000 0.374041E+00 +1 419600.0000000 -0.723754E-05 +2 62830.0000000 -0.561733E-04 +3 14290.0000000 -0.296528E-03 +4 4038.0000000 -0.124913E-02 +5 1312.0000000 -0.455101E-02 +6 470.5000000 -0.144393E-01 +7 181.8000000 -0.403464E-01 +8 74.4600000 -0.922618E-01 +9 31.9000000 -0.164510E+00 +10 13.9600000 -0.141296E+00 +11 5.1800000 0.195365E+00 +12 2.2650000 0.572475E+00 +13 0.9664000 0.374041E+00 S 13 - 1 419600.0000000 0.167150E-05 - 2 62830.0000000 0.129641E-04 - 3 14290.0000000 0.685101E-04 - 4 4038.0000000 0.288274E-03 - 5 1312.0000000 0.105276E-02 - 6 470.5000000 0.333878E-02 - 7 181.8000000 0.939217E-02 - 8 74.4600000 0.216047E-01 - 9 31.9000000 0.395873E-01 - 10 13.9600000 0.349180E-01 - 11 5.1800000 -0.528415E-01 - 12 2.2650000 -0.191878E+00 - 13 0.9664000 -0.254115E+00 +1 419600.0000000 0.167150E-05 +2 62830.0000000 0.129641E-04 +3 14290.0000000 0.685101E-04 +4 4038.0000000 0.288274E-03 +5 1312.0000000 0.105276E-02 +6 470.5000000 0.333878E-02 +7 181.8000000 0.939217E-02 +8 74.4600000 0.216047E-01 +9 31.9000000 0.395873E-01 +10 13.9600000 0.349180E-01 +11 5.1800000 -0.528415E-01 +12 2.2650000 -0.191878E+00 +13 0.9664000 -0.254115E+00 S 1 - 1 0.2447000 1.0000000 +1 0.2447000 1.0000000 S 1 - 1 0.1184000 1.0000000 +1 0.1184000 1.0000000 S 1 - 1 0.0502100 1.0000000 +1 0.0502100 1.0000000 S 1 - 1 0.0183000 1.0000000 +1 0.0183000 1.0000000 P 8 - 1 891.3000000 0.491755E-03 - 2 211.3000000 0.415843E-02 - 3 68.2800000 0.212538E-01 - 4 25.7000000 0.764058E-01 - 5 10.6300000 0.194277E+00 - 6 4.6020000 0.334428E+00 - 7 2.0150000 0.375026E+00 - 8 0.8706000 0.204041E+00 +1 891.3000000 0.491755E-03 +2 211.3000000 0.415843E-02 +3 68.2800000 0.212538E-01 +4 25.7000000 0.764058E-01 +5 10.6300000 0.194277E+00 +6 4.6020000 0.334428E+00 +7 2.0150000 0.375026E+00 +8 0.8706000 0.204041E+00 P 8 - 1 891.3000000 -0.888695E-04 - 2 211.3000000 -0.745823E-03 - 3 68.2800000 -0.387025E-02 - 4 25.7000000 -0.139350E-01 - 5 10.6300000 -0.366860E-01 - 6 4.6020000 -0.627797E-01 - 7 2.0150000 -0.789602E-01 - 8 0.8706000 -0.288589E-01 +1 891.3000000 -0.888695E-04 +2 211.3000000 -0.745823E-03 +3 68.2800000 -0.387025E-02 +4 25.7000000 -0.139350E-01 +5 10.6300000 -0.366860E-01 +6 4.6020000 -0.627797E-01 +7 2.0150000 -0.789602E-01 +8 0.8706000 -0.288589E-01 P 1 - 1 0.2972000 1.0000000 +1 0.2972000 1.0000000 P 1 - 1 0.1100000 1.0000000 +1 0.1100000 1.0000000 P 1 - 1 0.0398900 1.0000000 +1 0.0398900 1.0000000 P 1 - 1 0.0121000 1.0000000 +1 0.0121000 1.0000000 D 1 - 1 1.9700000 1.0000000 +1 1.970 1.0000000 D 1 - 1 0.4370000 1.0000000 +1 0.437 1.0000000 D 1 - 1 0.1950000 1.0000000 +1 0.195 1.0000000 D 1 - 1 0.0800000 1.0000000 +1 0.080 1.0000000 D 1 - 1 0.0274000 1.0000000 +1 0.0274000 1.0000000 F 1 - 1 0.1540000 1.0000000 +1 0.4010000 1.0000000 F 1 - 1 0.4010000 1.0000000 +1 0.1540000 1.0000000 F 1 - 1 0.0582000 1.0000000 +1 0.0582000 1.0000000 G 1 - 1 0.3570000 1.0000000 +1 0.3570000 1.0000000 G 1 - 1 0.1530000 1.0000000 +1 0.1530000 1.0000000 SILICON S 13 - 1 513000.0000000 0.260920E-04 - 2 76820.0000000 0.202905E-03 - 3 17470.0000000 0.106715E-02 - 4 4935.0000000 0.450597E-02 - 5 1602.0000000 0.162359E-01 - 6 574.1000000 0.508913E-01 - 7 221.5000000 0.135155E+00 - 8 90.5400000 0.281292E+00 - 9 38.7400000 0.385336E+00 - 10 16.9500000 0.245651E+00 - 11 6.4520000 0.343145E-01 - 12 2.8740000 -0.334884E-02 - 13 1.2500000 0.187625E-02 +1 513000.0000000 0.260920E-04 +2 76820.0000000 0.202905E-03 +3 17470.0000000 0.106715E-02 +4 4935.0000000 0.450597E-02 +5 1602.0000000 0.162359E-01 +6 574.1000000 0.508913E-01 +7 221.5000000 0.135155E+00 +8 90.5400000 0.281292E+00 +9 38.7400000 0.385336E+00 +10 16.9500000 0.245651E+00 +11 6.4520000 0.343145E-01 +12 2.8740000 -0.334884E-02 +13 1.2500000 0.187625E-02 S 13 - 1 513000.0000000 -0.694880E-05 - 2 76820.0000000 -0.539641E-04 - 3 17470.0000000 -0.284716E-03 - 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12 5.9290000 -0.275398E+00 - 13 2.6780000 -0.362845E+00 +1 950600.0000000 0.202056E-05 +2 142300.0000000 0.156851E-04 +3 32360.0000000 0.828617E-04 +4 9145.0000000 0.349264E-03 +5 2970.0000000 0.127976E-02 +6 1064.0000000 0.410365E-02 +7 410.8000000 0.117789E-01 +8 168.0000000 0.283868E-01 +9 71.9900000 0.552406E-01 +10 31.6700000 0.607492E-01 +11 12.8900000 -0.362012E-01 +12 5.9290000 -0.275398E+00 +13 2.6780000 -0.362845E+00 S 1 - 1 0.9416000 1.0000000 +1 0.9416000 1.0000000 S 1 - 1 0.4239000 1.0000000 +1 0.4239000 1.0000000 S 1 - 1 0.1714000 1.0000000 +1 0.1714000 1.0000000 S 1 - 1 0.0610000 1.0000000 +1 0.0610000 1.0000000 P 8 - 1 1890.0000000 0.495752E-03 - 2 447.8000000 0.425172E-02 - 3 144.6000000 0.223277E-01 - 4 54.4600000 0.830878E-01 - 5 22.5100000 0.217110E+00 - 6 9.7740000 0.374507E+00 - 7 4.3680000 0.366445E+00 - 8 1.9590000 0.129245E+00 +1 1890.0000000 0.495752E-03 +2 447.8000000 0.425172E-02 +3 144.6000000 0.223277E-01 +4 54.4600000 0.830878E-01 +5 22.5100000 0.217110E+00 +6 9.7740000 0.374507E+00 +7 4.3680000 0.366445E+00 +8 1.9590000 0.129245E+00 P 8 - 1 1890.0000000 -0.138863E-03 - 2 447.8000000 -0.118870E-02 - 3 144.6000000 -0.632553E-02 - 4 54.4600000 -0.238813E-01 - 5 22.5100000 -0.649238E-01 - 6 9.7740000 -0.115444E+00 - 7 4.3680000 -0.123651E+00 - 8 1.9590000 0.649055E-01 +1 1890.0000000 -0.138863E-03 +2 447.8000000 -0.118870E-02 +3 144.6000000 -0.632553E-02 +4 54.4600000 -0.238813E-01 +5 22.5100000 -0.649238E-01 +6 9.7740000 -0.115444E+00 +7 4.3680000 -0.123651E+00 +8 1.9590000 0.649055E-01 P 1 - 1 0.8260000 1.0000000 +1 0.8260000 1.0000000 P 1 - 1 0.3297000 1.0000000 +1 0.3297000 1.0000000 P 1 - 1 0.1242000 1.0000000 +1 0.1242000 1.0000000 P 1 - 1 0.0435000 1.0000000 +1 0.0435000 1.0000000 D 1 - 1 6.3150000 1.0000000 +1 6.315 1.0000000 D 1 - 1 1.5620000 1.0000000 +1 1.562 1.0000000 D 1 - 1 0.7150000 1.0000000 +1 0.715 1.0000000 D 1 - 1 0.2970000 1.0000000 +1 0.297 1.0000000 D 1 - 1 0.1080000 1.0000000 +1 0.1080000 1.0000000 F 1 - 1 0.5430000 1.0000000 +1 1.3250000 1.0000000 F 1 - 1 1.3250000 1.0000000 +1 0.5430000 1.0000000 F 1 - 1 0.2940000 1.0000000 +1 0.2940000 1.0000000 G 1 - 1 1.0070000 1.0000000 +1 1.0070000 1.0000000 G 1 - 1 0.4590000 1.0000000 - - +1 0.4590000 1.0000000 +$END \ No newline at end of file diff --git a/data/basis/jul-cc-pv_t+d_z b/data/basis/jul-cc-pv_t+d_z index 3c5710db..1108d5c2 100644 --- a/data/basis/jul-cc-pv_t+d_z +++ b/data/basis/jul-cc-pv_t+d_z @@ -1,1081 +1,1094 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: jul-cc-pV(T+d)Z +! Description: jul-cc-pV(T+d)Z basis of Papajak/Truhlar +! Role: orbital +! Version: 0 (Data from the Original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 +1 33.8700000 0.0060680 +2 5.0950000 0.0453080 +3 1.1590000 0.2028220 S 1 - 1 0.3258000 1.0000000 +1 0.3258000 1.0000000 S 1 - 1 0.1027000 1.0000000 +1 0.1027000 1.0000000 P 1 - 1 1.4070000 1.0000000 +1 1.4070000 1.0000000 P 1 - 1 0.3880000 1.0000000 +1 0.3880000 1.0000000 D 1 - 1 1.0570000 1.0000000 +1 1.0570000 1.0000000 HELIUM S 4 - 1 234.0000000 0.0025870 - 2 35.1600000 0.0195330 - 3 7.9890000 0.0909980 - 4 2.2120000 0.2720500 +1 234.0000000 0.0025870 +2 35.1600000 0.0195330 +3 7.9890000 0.0909980 +4 2.2120000 0.2720500 S 1 - 1 0.6669000 1.0000000 +1 0.6669000 1.0000000 S 1 - 1 0.2089000 1.0000000 +1 0.2089000 1.0000000 P 1 - 1 3.0440000 1.0000000 +1 3.0440000 1.0000000 P 1 - 1 0.7580000 1.0000000 +1 0.7580000 1.0000000 D 1 - 1 1.9650000 1.0000000 +1 1.9650000 1.0000000 LITHIUM S 9 - 1 5988.0000000 0.0001330 - 2 898.9000000 0.0010250 - 3 205.9000000 0.0052720 - 4 59.2400000 0.0209290 - 5 19.8700000 0.0663400 - 6 7.4060000 0.1657750 - 7 2.9300000 0.3150380 - 8 1.1890000 0.3935230 - 9 0.4798000 0.1908700 +1 5988.0000000 0.0001330 +2 898.9000000 0.0010250 +3 205.9000000 0.0052720 +4 59.2400000 0.0209290 +5 19.8700000 0.0663400 +6 7.4060000 0.1657750 +7 2.9300000 0.3150380 +8 1.1890000 0.3935230 +9 0.4798000 0.1908700 S 9 - 1 5988.0000000 -0.0000210 - 2 898.9000000 -0.0001610 - 3 205.9000000 -0.0008200 - 4 59.2400000 -0.0033260 - 5 19.8700000 -0.0105190 - 6 7.4060000 -0.0280970 - 7 2.9300000 -0.0559360 - 8 1.1890000 -0.0992370 - 9 0.4798000 -0.1121890 +1 5988.0000000 -0.0000210 +2 898.9000000 -0.0001610 +3 205.9000000 -0.0008200 +4 59.2400000 -0.0033260 +5 19.8700000 -0.0105190 +6 7.4060000 -0.0280970 +7 2.9300000 -0.0559360 +8 1.1890000 -0.0992370 +9 0.4798000 -0.1121890 S 1 - 1 0.0750900 1.0000000 +1 0.0750900 1.0000000 S 1 - 1 0.0283200 1.0000000 +1 0.0283200 1.0000000 S 1 - 1 0.0076000 1.0000000 +1 0.0076000 1.0000000 P 3 - 1 3.2660000 0.0086300 - 2 0.6511000 0.0475380 - 3 0.1696000 0.2097720 +1 3.2660000 0.0086300 +2 0.6511000 0.0475380 +3 0.1696000 0.2097720 P 1 - 1 0.0557800 1.0000000 +1 0.0557800 1.0000000 P 1 - 1 0.0205000 1.0000000 +1 0.0205000 1.0000000 P 1 - 1 0.0091000 1.0000000 +1 0.0091000 1.0000000 D 1 - 1 0.1874000 1.0000000 +1 0.1874000 1.0000000 D 1 - 1 0.0801000 1.0000000 +1 0.0801000 1.0000000 D 1 - 1 0.0371000 1.0000000 +1 0.0371000 1.0000000 F 1 - 1 0.1829000 1.0000000 +1 0.1829000 1.0000000 F 1 - 1 0.0816000 1.0000000 +1 0.0816000 1.0000000 BERYLLIUM S 9 - 1 6863.0000000 0.0002360 - 2 1030.0000000 0.0018260 - 3 234.7000000 0.0094520 - 4 66.5600000 0.0379570 - 5 21.6900000 0.1199650 - 6 7.7340000 0.2821620 - 7 2.9160000 0.4274040 - 8 1.1300000 0.2662780 - 9 0.1101000 -0.0072750 +1 6863.0000000 0.0002360 +2 1030.0000000 0.0018260 +3 234.7000000 0.0094520 +4 66.5600000 0.0379570 +5 21.6900000 0.1199650 +6 7.7340000 0.2821620 +7 2.9160000 0.4274040 +8 1.1300000 0.2662780 +9 0.1101000 -0.0072750 S 9 - 1 6863.0000000 -0.0000430 - 2 1030.0000000 -0.0003330 - 3 234.7000000 -0.0017360 - 4 66.5600000 -0.0070120 - 5 21.6900000 -0.0231260 - 6 7.7340000 -0.0581380 - 7 2.9160000 -0.1145560 - 8 1.1300000 -0.1359080 - 9 0.1101000 0.5774410 +1 6863.0000000 -0.0000430 +2 1030.0000000 -0.0003330 +3 234.7000000 -0.0017360 +4 66.5600000 -0.0070120 +5 21.6900000 -0.0231260 +6 7.7340000 -0.0581380 +7 2.9160000 -0.1145560 +8 1.1300000 -0.1359080 +9 0.1101000 0.5774410 S 1 - 1 0.2577000 1.0000000 +1 0.2577000 1.0000000 S 1 - 1 0.0440900 1.0000000 +1 0.0440900 1.0000000 S 1 - 1 0.0150300 1.0000000 +1 0.0150300 1.0000000 P 3 - 1 7.4360000 0.0107360 - 2 1.5770000 0.0628540 - 3 0.4352000 0.2481800 +1 7.4360000 0.0107360 +2 1.5770000 0.0628540 +3 0.4352000 0.2481800 P 1 - 1 0.1438000 1.0000000 +1 0.1438000 1.0000000 P 1 - 1 0.0499400 1.0000000 +1 0.0499400 1.0000000 P 1 - 1 0.0070600 1.0000000 +1 0.0070600 1.0000000 D 1 - 1 0.3480000 1.0000000 +1 0.3480000 1.0000000 D 1 - 1 0.1803000 1.0000000 +1 0.1803000 1.0000000 D 1 - 1 0.0654000 1.0000000 +1 0.0654000 1.0000000 F 1 - 1 0.3250000 1.0000000 +1 0.3250000 1.0000000 F 1 - 1 0.1533000 1.0000000 +1 0.1533000 1.0000000 BORON S 8 - 1 5473.0000000 0.0005550 - 2 820.9000000 0.0042910 - 3 186.8000000 0.0219490 - 4 52.8300000 0.0844410 - 5 17.0800000 0.2385570 - 6 5.9990000 0.4350720 - 7 2.2080000 0.3419550 - 8 0.2415000 -0.0095450 +1 5473.0000000 0.0005550 +2 820.9000000 0.0042910 +3 186.8000000 0.0219490 +4 52.8300000 0.0844410 +5 17.0800000 0.2385570 +6 5.9990000 0.4350720 +7 2.2080000 0.3419550 +8 0.2415000 -0.0095450 S 8 - 1 5473.0000000 -0.0001120 - 2 820.9000000 -0.0008680 - 3 186.8000000 -0.0044840 - 4 52.8300000 -0.0176830 - 5 17.0800000 -0.0536390 - 6 5.9990000 -0.1190050 - 7 2.2080000 -0.1658240 - 8 0.2415000 0.5959810 +1 5473.0000000 -0.0001120 +2 820.9000000 -0.0008680 +3 186.8000000 -0.0044840 +4 52.8300000 -0.0176830 +5 17.0800000 -0.0536390 +6 5.9990000 -0.1190050 +7 2.2080000 -0.1658240 +8 0.2415000 0.5959810 S 1 - 1 0.5879000 1.0000000 +1 0.5879000 1.0000000 S 1 - 1 0.0861000 1.0000000 +1 0.0861000 1.0000000 S 1 - 1 0.0291400 1.0000000 +1 0.0291400 1.0000000 P 3 - 1 12.0500000 0.0131180 - 2 2.6130000 0.0798960 - 3 0.7475000 0.2772750 +1 12.0500000 0.0131180 +2 2.6130000 0.0798960 +3 0.7475000 0.2772750 P 1 - 1 0.2385000 1.0000000 +1 0.2385000 1.0000000 P 1 - 1 0.0769800 1.0000000 +1 0.0769800 1.0000000 P 1 - 1 0.0209600 1.0000000 +1 0.0209600 1.0000000 D 1 - 1 0.6610000 1.0000000 +1 0.6610000 1.0000000 D 1 - 1 0.1990000 1.0000000 +1 0.1990000 1.0000000 D 1 - 1 0.0604000 1.0000000 +1 0.0604000 1.0000000 F 1 - 1 0.4900000 1.0000000 +1 0.4900000 1.0000000 F 1 - 1 0.1630000 1.0000000 +1 0.1630000 1.0000000 CARBON S 8 - 1 8236.0000000 0.0005310 - 2 1235.0000000 0.0041080 - 3 280.8000000 0.0210870 - 4 79.2700000 0.0818530 - 5 25.5900000 0.2348170 - 6 8.9970000 0.4344010 - 7 3.3190000 0.3461290 - 8 0.3643000 -0.0089830 +1 8236.0000000 0.0005310 +2 1235.0000000 0.0041080 +3 280.8000000 0.0210870 +4 79.2700000 0.0818530 +5 25.5900000 0.2348170 +6 8.9970000 0.4344010 +7 3.3190000 0.3461290 +8 0.3643000 -0.0089830 S 8 - 1 8236.0000000 -0.0001130 - 2 1235.0000000 -0.0008780 - 3 280.8000000 -0.0045400 - 4 79.2700000 -0.0181330 - 5 25.5900000 -0.0557600 - 6 8.9970000 -0.1268950 - 7 3.3190000 -0.1703520 - 8 0.3643000 0.5986840 +1 8236.0000000 -0.0001130 +2 1235.0000000 -0.0008780 +3 280.8000000 -0.0045400 +4 79.2700000 -0.0181330 +5 25.5900000 -0.0557600 +6 8.9970000 -0.1268950 +7 3.3190000 -0.1703520 +8 0.3643000 0.5986840 S 1 - 1 0.9059000 1.0000000 +1 0.9059000 1.0000000 S 1 - 1 0.1285000 1.0000000 +1 0.1285000 1.0000000 S 1 - 1 0.0440200 1.0000000 +1 0.0440200 1.0000000 P 3 - 1 18.7100000 0.0140310 - 2 4.1330000 0.0868660 - 3 1.2000000 0.2902160 +1 18.7100000 0.0140310 +2 4.1330000 0.0868660 +3 1.2000000 0.2902160 P 1 - 1 0.3827000 1.0000000 +1 0.3827000 1.0000000 P 1 - 1 0.1209000 1.0000000 +1 0.1209000 1.0000000 P 1 - 1 0.0356900 1.0000000 +1 0.0356900 1.0000000 D 1 - 1 1.0970000 1.0000000 +1 1.0970000 1.0000000 D 1 - 1 0.3180000 1.0000000 +1 0.3180000 1.0000000 D 1 - 1 0.1000000 1.0000000 +1 0.1000000 1.0000000 F 1 - 1 0.7610000 1.0000000 +1 0.7610000 1.0000000 F 1 - 1 0.2680000 1.0000000 +1 0.2680000 1.0000000 NITROGEN S 8 - 1 11420.0000000 0.0005230 - 2 1712.0000000 0.0040450 - 3 389.3000000 0.0207750 - 4 110.0000000 0.0807270 - 5 35.5700000 0.2330740 - 6 12.5400000 0.4335010 - 7 4.6440000 0.3474720 - 8 0.5118000 -0.0085080 +1 11420.0000000 0.0005230 +2 1712.0000000 0.0040450 +3 389.3000000 0.0207750 +4 110.0000000 0.0807270 +5 35.5700000 0.2330740 +6 12.5400000 0.4335010 +7 4.6440000 0.3474720 +8 0.5118000 -0.0085080 S 8 - 1 11420.0000000 -0.0001150 - 2 1712.0000000 -0.0008950 - 3 389.3000000 -0.0046240 - 4 110.0000000 -0.0185280 - 5 35.5700000 -0.0573390 - 6 12.5400000 -0.1320760 - 7 4.6440000 -0.1725100 - 8 0.5118000 0.5999440 +1 11420.0000000 -0.0001150 +2 1712.0000000 -0.0008950 +3 389.3000000 -0.0046240 +4 110.0000000 -0.0185280 +5 35.5700000 -0.0573390 +6 12.5400000 -0.1320760 +7 4.6440000 -0.1725100 +8 0.5118000 0.5999440 S 1 - 1 1.2930000 1.0000000 +1 1.2930000 1.0000000 S 1 - 1 0.1787000 1.0000000 +1 0.1787000 1.0000000 S 1 - 1 0.0576000 1.0000000 +1 0.0576000 1.0000000 P 3 - 1 26.6300000 0.0146700 - 2 5.9480000 0.0917640 - 3 1.7420000 0.2986830 +1 26.6300000 0.0146700 +2 5.9480000 0.0917640 +3 1.7420000 0.2986830 P 1 - 1 0.5550000 1.0000000 +1 0.5550000 1.0000000 P 1 - 1 0.1725000 1.0000000 +1 0.1725000 1.0000000 P 1 - 1 0.0491000 1.0000000 +1 0.0491000 1.0000000 D 1 - 1 1.6540000 1.0000000 +1 1.6540000 1.0000000 D 1 - 1 0.4690000 1.0000000 +1 0.4690000 1.0000000 D 1 - 1 0.1510000 1.0000000 +1 0.1510000 1.0000000 F 1 - 1 1.0930000 1.0000000 +1 1.0930000 1.0000000 F 1 - 1 0.3640000 1.0000000 +1 0.3640000 1.0000000 OXYGEN S 8 - 1 15330.0000000 0.0005080 - 2 2299.0000000 0.0039290 - 3 522.4000000 0.0202430 - 4 147.3000000 0.0791810 - 5 47.5500000 0.2306870 - 6 16.7600000 0.4331180 - 7 6.2070000 0.3502600 - 8 0.6882000 -0.0081540 +1 15330.0000000 0.0005080 +2 2299.0000000 0.0039290 +3 522.4000000 0.0202430 +4 147.3000000 0.0791810 +5 47.5500000 0.2306870 +6 16.7600000 0.4331180 +7 6.2070000 0.3502600 +8 0.6882000 -0.0081540 S 8 - 1 15330.0000000 -0.0001150 - 2 2299.0000000 -0.0008950 - 3 522.4000000 -0.0046360 - 4 147.3000000 -0.0187240 - 5 47.5500000 -0.0584630 - 6 16.7600000 -0.1364630 - 7 6.2070000 -0.1757400 - 8 0.6882000 0.6034180 +1 15330.0000000 -0.0001150 +2 2299.0000000 -0.0008950 +3 522.4000000 -0.0046360 +4 147.3000000 -0.0187240 +5 47.5500000 -0.0584630 +6 16.7600000 -0.1364630 +7 6.2070000 -0.1757400 +8 0.6882000 0.6034180 S 1 - 1 1.7520000 1.0000000 +1 1.7520000 1.0000000 S 1 - 1 0.2384000 1.0000000 +1 0.2384000 1.0000000 S 1 - 1 0.0737600 1.0000000 +1 0.0737600 1.0000000 P 3 - 1 34.4600000 0.0159280 - 2 7.7490000 0.0997400 - 3 2.2800000 0.3104920 +1 34.4600000 0.0159280 +2 7.7490000 0.0997400 +3 2.2800000 0.3104920 P 1 - 1 0.7156000 1.0000000 +1 0.7156000 1.0000000 P 1 - 1 0.2140000 1.0000000 +1 0.2140000 1.0000000 P 1 - 1 0.0597400 1.0000000 +1 0.0597400 1.0000000 D 1 - 1 2.3140000 1.0000000 +1 2.3140000 1.0000000 D 1 - 1 0.6450000 1.0000000 +1 0.6450000 1.0000000 D 1 - 1 0.2140000 1.0000000 +1 0.2140000 1.0000000 F 1 - 1 1.4280000 1.0000000 +1 1.4280000 1.0000000 F 1 - 1 0.5000000 1.0000000 +1 0.5000000 1.0000000 FLUORINE S 8 - 1 19500.0000000 0.0005070 - 2 2923.0000000 0.0039230 - 3 664.5000000 0.0202000 - 4 187.5000000 0.0790100 - 5 60.6200000 0.2304390 - 6 21.4200000 0.4328720 - 7 7.9500000 0.3499640 - 8 0.8815000 -0.0078920 +1 19500.0000000 0.0005070 +2 2923.0000000 0.0039230 +3 664.5000000 0.0202000 +4 187.5000000 0.0790100 +5 60.6200000 0.2304390 +6 21.4200000 0.4328720 +7 7.9500000 0.3499640 +8 0.8815000 -0.0078920 S 8 - 1 19500.0000000 -0.0001170 - 2 2923.0000000 -0.0009120 - 3 664.5000000 -0.0047170 - 4 187.5000000 -0.0190860 - 5 60.6200000 -0.0596550 - 6 21.4200000 -0.1400100 - 7 7.9500000 -0.1767820 - 8 0.8815000 0.6050430 +1 19500.0000000 -0.0001170 +2 2923.0000000 -0.0009120 +3 664.5000000 -0.0047170 +4 187.5000000 -0.0190860 +5 60.6200000 -0.0596550 +6 21.4200000 -0.1400100 +7 7.9500000 -0.1767820 +8 0.8815000 0.6050430 S 1 - 1 2.2570000 1.0000000 +1 2.2570000 1.0000000 S 1 - 1 0.3041000 1.0000000 +1 0.3041000 1.0000000 S 1 - 1 0.0915800 1.0000000 +1 0.0915800 1.0000000 P 3 - 1 43.8800000 0.0166650 - 2 9.9260000 0.1044720 - 3 2.9300000 0.3172600 +1 43.8800000 0.0166650 +2 9.9260000 0.1044720 +3 2.9300000 0.3172600 P 1 - 1 0.9132000 1.0000000 +1 0.9132000 1.0000000 P 1 - 1 0.2672000 1.0000000 +1 0.2672000 1.0000000 P 1 - 1 0.0736100 1.0000000 +1 0.0736100 1.0000000 D 1 - 1 3.1070000 1.0000000 +1 3.1070000 1.0000000 D 1 - 1 0.8550000 1.0000000 +1 0.8550000 1.0000000 D 1 - 1 0.2920000 1.0000000 +1 0.2920000 1.0000000 F 1 - 1 1.9170000 1.0000000 +1 1.9170000 1.0000000 F 1 - 1 0.7240000 1.0000000 +1 0.7240000 1.0000000 NEON S 8 - 1 24350.0000000 0.0005020 - 2 3650.0000000 0.0038810 - 3 829.6000000 0.0199970 - 4 234.0000000 0.0784180 - 5 75.6100000 0.2296760 - 6 26.7300000 0.4327220 - 7 9.9270000 0.3506420 - 8 1.1020000 -0.0076450 +1 24350.0000000 0.0005020 +2 3650.0000000 0.0038810 +3 829.6000000 0.0199970 +4 234.0000000 0.0784180 +5 75.6100000 0.2296760 +6 26.7300000 0.4327220 +7 9.9270000 0.3506420 +8 1.1020000 -0.0076450 S 8 - 1 24350.0000000 -0.0001180 - 2 3650.0000000 -0.0009150 - 3 829.6000000 -0.0047370 - 4 234.0000000 -0.0192330 - 5 75.6100000 -0.0603690 - 6 26.7300000 -0.1425080 - 7 9.9270000 -0.1777100 - 8 1.1020000 0.6058360 +1 24350.0000000 -0.0001180 +2 3650.0000000 -0.0009150 +3 829.6000000 -0.0047370 +4 234.0000000 -0.0192330 +5 75.6100000 -0.0603690 +6 26.7300000 -0.1425080 +7 9.9270000 -0.1777100 +8 1.1020000 0.6058360 S 1 - 1 2.8360000 1.0000000 +1 2.8360000 1.0000000 S 1 - 1 0.3782000 1.0000000 +1 0.3782000 1.0000000 S 1 - 1 0.1133000 1.0000000 +1 0.1133000 1.0000000 P 3 - 1 54.7000000 0.0171510 - 2 12.4300000 0.1076560 - 3 3.6790000 0.3216810 +1 54.7000000 0.0171510 +2 12.4300000 0.1076560 +3 3.6790000 0.3216810 P 1 - 1 1.1430000 1.0000000 +1 1.1430000 1.0000000 P 1 - 1 0.3300000 1.0000000 +1 0.3300000 1.0000000 P 1 - 1 0.0917500 1.0000000 +1 0.0917500 1.0000000 D 1 - 1 4.0140000 1.0000000 +1 4.0140000 1.0000000 D 1 - 1 1.0960000 1.0000000 +1 1.0960000 1.0000000 D 1 - 1 0.3860000 1.0000000 +1 0.3860000 1.0000000 F 1 - 1 2.5440000 1.0000000 +1 2.5440000 1.0000000 F 1 - 1 1.0840000 1.0000000 +1 1.0840000 1.0000000 SODIUM S 14 - 1 423000.0000000 0.180618E-04 - 2 63340.0000000 0.140430E-03 - 3 14410.0000000 0.738438E-03 - 4 4077.0000000 0.311182E-02 - 5 1328.0000000 0.112081E-01 - 6 478.6000000 0.352828E-01 - 7 186.2000000 0.959897E-01 - 8 76.9200000 0.213735E+00 - 9 33.3200000 0.348688E+00 - 10 15.0000000 0.324566E+00 - 11 6.8690000 0.112633E+00 - 12 2.6830000 0.706797E-02 - 13 1.1090000 0.598010E-03 - 14 0.0601500 -0.530870E-05 +1 423000.0000000 0.180618E-04 +2 63340.0000000 0.140430E-03 +3 14410.0000000 0.738438E-03 +4 4077.0000000 0.311182E-02 +5 1328.0000000 0.112081E-01 +6 478.6000000 0.352828E-01 +7 186.2000000 0.959897E-01 +8 76.9200000 0.213735E+00 +9 33.3200000 0.348688E+00 +10 15.0000000 0.324566E+00 +11 6.8690000 0.112633E+00 +12 2.6830000 0.706797E-02 +13 1.1090000 0.598010E-03 +14 0.0601500 -0.530870E-05 S 14 - 1 423000.0000000 -0.440653E-05 - 2 63340.0000000 -0.343443E-04 - 3 14410.0000000 -0.180114E-03 - 4 4077.0000000 -0.763900E-03 - 5 1328.0000000 -0.275248E-02 - 6 478.6000000 -0.886016E-02 - 7 186.2000000 -0.247939E-01 - 8 76.9200000 -0.605995E-01 - 9 33.3200000 -0.116446E+00 - 10 15.0000000 -0.162437E+00 - 11 6.8690000 -0.438891E-01 - 12 2.6830000 0.337917E+00 - 13 1.1090000 0.561347E+00 - 14 0.0601500 0.406754E-02 +1 423000.0000000 -0.440653E-05 +2 63340.0000000 -0.343443E-04 +3 14410.0000000 -0.180114E-03 +4 4077.0000000 -0.763900E-03 +5 1328.0000000 -0.275248E-02 +6 478.6000000 -0.886016E-02 +7 186.2000000 -0.247939E-01 +8 76.9200000 -0.605995E-01 +9 33.3200000 -0.116446E+00 +10 15.0000000 -0.162437E+00 +11 6.8690000 -0.438891E-01 +12 2.6830000 0.337917E+00 +13 1.1090000 0.561347E+00 +14 0.0601500 0.406754E-02 S 14 - 1 423000.0000000 0.663019E-06 - 2 63340.0000000 0.515769E-05 - 3 14410.0000000 0.271250E-04 - 4 4077.0000000 0.114635E-03 - 5 1328.0000000 0.415118E-03 - 6 478.6000000 0.132978E-02 - 7 186.2000000 0.375595E-02 - 8 76.9200000 0.914025E-02 - 9 33.3200000 0.179859E-01 - 10 15.0000000 0.251477E-01 - 11 6.8690000 0.763522E-02 - 12 2.6830000 -0.614589E-01 - 13 1.1090000 -0.115721E+00 - 14 0.0601500 0.626406E+00 +1 423000.0000000 0.663019E-06 +2 63340.0000000 0.515769E-05 +3 14410.0000000 0.271250E-04 +4 4077.0000000 0.114635E-03 +5 1328.0000000 0.415118E-03 +6 478.6000000 0.132978E-02 +7 186.2000000 0.375595E-02 +8 76.9200000 0.914025E-02 +9 33.3200000 0.179859E-01 +10 15.0000000 0.251477E-01 +11 6.8690000 0.763522E-02 +12 2.6830000 -0.614589E-01 +13 1.1090000 -0.115721E+00 +14 0.0601500 0.626406E+00 S 1 - 1 0.4540000 1.0000000 +1 0.4540000 1.0000000 S 1 - 1 0.0238200 1.0000000 +1 0.0238200 1.0000000 S 1 - 1 0.0066500 1.0000000 +1 0.0066500 1.0000000 P 8 - 1 243.3000000 0.224392E-02 - 2 57.3900000 0.173997E-01 - 3 18.1000000 0.774125E-01 - 4 6.5750000 0.219102E+00 - 5 2.5210000 0.378522E+00 - 6 0.9607000 0.394902E+00 - 7 0.3512000 0.160424E+00 - 8 0.0982700 0.233311E-02 +1 243.3000000 0.224392E-02 +2 57.3900000 0.173997E-01 +3 18.1000000 0.774125E-01 +4 6.5750000 0.219102E+00 +5 2.5210000 0.378522E+00 +6 0.9607000 0.394902E+00 +7 0.3512000 0.160424E+00 +8 0.0982700 0.233311E-02 P 8 - 1 243.3000000 -0.222401E-03 - 2 57.3900000 -0.174277E-02 - 3 18.1000000 -0.775456E-02 - 4 6.5750000 -0.225187E-01 - 5 2.5210000 -0.384330E-01 - 6 0.9607000 -0.450177E-01 - 7 0.3512000 -0.192132E-01 - 8 0.0982700 0.182697E+00 +1 243.3000000 -0.222401E-03 +2 57.3900000 -0.174277E-02 +3 18.1000000 -0.775456E-02 +4 6.5750000 -0.225187E-01 +5 2.5210000 -0.384330E-01 +6 0.9607000 -0.450177E-01 +7 0.3512000 -0.192132E-01 +8 0.0982700 0.182697E+00 P 1 - 1 0.0373400 1.0000000 +1 0.0373400 1.0000000 P 1 - 1 0.0150000 1.0000000 +1 0.0150000 1.0000000 P 1 - 1 0.0070000 1.0000000 +1 0.0070000 1.0000000 D 1 - 1 0.1367000 1.0000000 +1 0.1367000 1.0000000 D 1 - 1 0.0636000 1.0000000 +1 0.0636000 1.0000000 D 1 - 1 0.0223000 1.0000000 +1 0.0223000 1.0000000 F 1 - 1 0.1397000 1.0000000 +1 0.1397000 1.0000000 F 1 - 1 0.0714000 1.0000000 +1 0.0714000 1.0000000 MAGNESIUM S 13 - 1 164900.0000000 0.729929E-04 - 2 24710.0000000 0.566652E-03 - 3 5628.0000000 0.296269E-02 - 4 1596.0000000 0.122962E-01 - 5 521.0000000 0.427324E-01 - 6 188.0000000 0.123013E+00 - 7 73.0100000 0.274832E+00 - 8 29.9000000 0.401818E+00 - 9 12.5400000 0.264697E+00 - 10 4.3060000 0.332612E-01 - 11 1.8260000 -0.441335E-02 - 12 0.7417000 0.206024E-02 - 13 0.0761200 0.708195E-03 +1 164900.0000000 0.729929E-04 +2 24710.0000000 0.566652E-03 +3 5628.0000000 0.296269E-02 +4 1596.0000000 0.122962E-01 +5 521.0000000 0.427324E-01 +6 188.0000000 0.123013E+00 +7 73.0100000 0.274832E+00 +8 29.9000000 0.401818E+00 +9 12.5400000 0.264697E+00 +10 4.3060000 0.332612E-01 +11 1.8260000 -0.441335E-02 +12 0.7417000 0.206024E-02 +13 0.0761200 0.708195E-03 S 13 - 1 164900.0000000 -0.184248E-04 - 2 24710.0000000 -0.143500E-03 - 3 5628.0000000 -0.748710E-03 - 4 1596.0000000 -0.314407E-02 - 5 521.0000000 -0.110481E-01 - 6 188.0000000 -0.336058E-01 - 7 73.0100000 -0.825946E-01 - 8 29.9000000 -0.159314E+00 - 9 12.5400000 -0.152888E+00 - 10 4.3060000 0.190849E+00 - 11 1.8260000 0.579964E+00 - 12 0.7417000 0.372029E+00 - 13 0.0761200 -0.119344E-01 +1 164900.0000000 -0.184248E-04 +2 24710.0000000 -0.143500E-03 +3 5628.0000000 -0.748710E-03 +4 1596.0000000 -0.314407E-02 +5 521.0000000 -0.110481E-01 +6 188.0000000 -0.336058E-01 +7 73.0100000 -0.825946E-01 +8 29.9000000 -0.159314E+00 +9 12.5400000 -0.152888E+00 +10 4.3060000 0.190849E+00 +11 1.8260000 0.579964E+00 +12 0.7417000 0.372029E+00 +13 0.0761200 -0.119344E-01 S 13 - 1 164900.0000000 0.355176E-05 - 2 24710.0000000 0.276420E-04 - 3 5628.0000000 0.144404E-03 - 4 1596.0000000 0.605744E-03 - 5 521.0000000 0.213527E-02 - 6 188.0000000 0.649934E-02 - 7 73.0100000 0.161446E-01 - 8 29.9000000 0.315766E-01 - 9 12.5400000 0.316374E-01 - 10 4.3060000 -0.439140E-01 - 11 1.8260000 -0.151093E+00 - 12 0.7417000 -0.217668E+00 - 13 0.0761200 0.547245E+00 +1 164900.0000000 0.355176E-05 +2 24710.0000000 0.276420E-04 +3 5628.0000000 0.144404E-03 +4 1596.0000000 0.605744E-03 +5 521.0000000 0.213527E-02 +6 188.0000000 0.649934E-02 +7 73.0100000 0.161446E-01 +8 29.9000000 0.315766E-01 +9 12.5400000 0.316374E-01 +10 4.3060000 -0.439140E-01 +11 1.8260000 -0.151093E+00 +12 0.7417000 -0.217668E+00 +13 0.0761200 0.547245E+00 S 1 - 1 0.1457000 1.0000000 +1 0.1457000 1.0000000 S 1 - 1 0.0331000 1.0000000 +1 0.0331000 1.0000000 S 1 - 1 0.0129000 1.0000000 +1 0.0129000 1.0000000 P 8 - 1 316.9000000 0.207532E-02 - 2 74.8600000 0.162869E-01 - 3 23.7200000 0.738697E-01 - 4 8.6690000 0.214297E+00 - 5 3.3630000 0.382154E+00 - 6 1.3100000 0.398178E+00 - 7 0.4911000 0.152878E+00 - 8 0.2364000 -0.437540E-02 +1 316.9000000 0.207532E-02 +2 74.8600000 0.162869E-01 +3 23.7200000 0.738697E-01 +4 8.6690000 0.214297E+00 +5 3.3630000 0.382154E+00 +6 1.3100000 0.398178E+00 +7 0.4911000 0.152878E+00 +8 0.2364000 -0.437540E-02 P 8 - 1 316.9000000 -0.329727E-03 - 2 74.8600000 -0.258754E-02 - 3 23.7200000 -0.119120E-01 - 4 8.6690000 -0.350227E-01 - 5 3.3630000 -0.639968E-01 - 6 1.3100000 -0.704436E-01 - 7 0.4911000 -0.375836E-01 - 8 0.2364000 0.177043E+00 +1 316.9000000 -0.329727E-03 +2 74.8600000 -0.258754E-02 +3 23.7200000 -0.119120E-01 +4 8.6690000 -0.350227E-01 +5 3.3630000 -0.639968E-01 +6 1.3100000 -0.704436E-01 +7 0.4911000 -0.375836E-01 +8 0.2364000 0.177043E+00 P 1 - 1 0.0873300 1.0000000 +1 0.0873300 1.0000000 P 1 - 1 0.0323700 1.0000000 +1 0.0323700 1.0000000 P 1 - 1 0.0074500 1.0000000 +1 0.0074500 1.0000000 D 1 - 1 0.1260000 1.0000000 +1 0.2940000 1.0000000 D 1 - 1 0.2940000 1.0000000 +1 0.1260000 1.0000000 D 1 - 1 0.0468000 1.0000000 +1 0.0468000 1.0000000 F 1 - 1 0.2520000 1.0000000 +1 0.2520000 1.0000000 F 1 - 1 0.0940000 1.0000000 +1 0.0940000 1.0000000 ALUMINUM S 13 - 1 205500.0000000 0.678836E-04 - 2 30780.0000000 0.527149E-03 - 3 7006.0000000 0.276203E-02 - 4 1985.0000000 0.114728E-01 - 5 649.1000000 0.398188E-01 - 6 235.0000000 0.115040E+00 - 7 91.6200000 0.260887E+00 - 8 37.6700000 0.396386E+00 - 9 15.9100000 0.284597E+00 - 10 5.8500000 0.444583E-01 - 11 2.5420000 -0.489838E-02 - 12 1.0570000 0.261253E-02 - 13 0.1455000 0.722068E-03 +1 205500.0000000 0.678836E-04 +2 30780.0000000 0.527149E-03 +3 7006.0000000 0.276203E-02 +4 1985.0000000 0.114728E-01 +5 649.1000000 0.398188E-01 +6 235.0000000 0.115040E+00 +7 91.6200000 0.260887E+00 +8 37.6700000 0.396386E+00 +9 15.9100000 0.284597E+00 +10 5.8500000 0.444583E-01 +11 2.5420000 -0.489838E-02 +12 1.0570000 0.261253E-02 +13 0.1455000 0.722068E-03 S 13 - 1 205500.0000000 -0.176377E-04 - 2 30780.0000000 -0.137195E-03 - 3 7006.0000000 -0.718910E-03 - 4 1985.0000000 -0.301146E-02 - 5 649.1000000 -0.106014E-01 - 6 235.0000000 -0.321345E-01 - 7 91.6200000 -0.803156E-01 - 8 37.6700000 -0.156794E+00 - 9 15.9100000 -0.168376E+00 - 10 5.8500000 0.126879E+00 - 11 2.5420000 0.561494E+00 - 12 1.0570000 0.436613E+00 - 13 0.1455000 -0.114563E-01 +1 205500.0000000 -0.176377E-04 +2 30780.0000000 -0.137195E-03 +3 7006.0000000 -0.718910E-03 +4 1985.0000000 -0.301146E-02 +5 649.1000000 -0.106014E-01 +6 235.0000000 -0.321345E-01 +7 91.6200000 -0.803156E-01 +8 37.6700000 -0.156794E+00 +9 15.9100000 -0.168376E+00 +10 5.8500000 0.126879E+00 +11 2.5420000 0.561494E+00 +12 1.0570000 0.436613E+00 +13 0.1455000 -0.114563E-01 S 13 - 1 205500.0000000 0.407315E-05 - 2 30780.0000000 0.316566E-04 - 3 7006.0000000 0.166116E-03 - 4 1985.0000000 0.694992E-03 - 5 649.1000000 0.245511E-02 - 6 235.0000000 0.744598E-02 - 7 91.6200000 0.188253E-01 - 8 37.6700000 0.372772E-01 - 9 15.9100000 0.419496E-01 - 10 5.8500000 -0.354375E-01 - 11 2.5420000 -0.175132E+00 - 12 1.0570000 -0.276203E+00 - 13 0.1455000 0.652809E+00 +1 205500.0000000 0.407315E-05 +2 30780.0000000 0.316566E-04 +3 7006.0000000 0.166116E-03 +4 1985.0000000 0.694992E-03 +5 649.1000000 0.245511E-02 +6 235.0000000 0.744598E-02 +7 91.6200000 0.188253E-01 +8 37.6700000 0.372772E-01 +9 15.9100000 0.419496E-01 +10 5.8500000 -0.354375E-01 +11 2.5420000 -0.175132E+00 +12 1.0570000 -0.276203E+00 +13 0.1455000 0.652809E+00 S 1 - 1 0.2931000 1.0000000 +1 0.2931000 1.0000000 S 1 - 1 0.0565000 1.0000000 +1 0.0565000 1.0000000 S 1 - 1 0.0221000 1.0000000 +1 0.0221000 1.0000000 P 7 - 1 444.4000000 0.162786E-02 - 2 105.1000000 0.130687E-01 - 3 33.4700000 0.612341E-01 - 4 12.3300000 0.187870E+00 - 5 4.8690000 0.360452E+00 - 6 1.9610000 0.408454E+00 - 7 0.1888000 0.976514E-02 +1 444.4000000 0.162786E-02 +2 105.1000000 0.130687E-01 +3 33.4700000 0.612341E-01 +4 12.3300000 0.187870E+00 +5 4.8690000 0.360452E+00 +6 1.9610000 0.408454E+00 +7 0.1888000 0.976514E-02 P 7 - 1 444.4000000 -0.286341E-03 - 2 105.1000000 -0.242308E-02 - 3 33.4700000 -0.108658E-01 - 4 12.3300000 -0.364307E-01 - 5 4.8690000 -0.641074E-01 - 6 1.9610000 -0.972239E-01 - 7 0.1888000 0.503448E+00 +1 444.4000000 -0.286341E-03 +2 105.1000000 -0.242308E-02 +3 33.4700000 -0.108658E-01 +4 12.3300000 -0.364307E-01 +5 4.8690000 -0.641074E-01 +6 1.9610000 -0.972239E-01 +7 0.1888000 0.503448E+00 P 1 - 1 0.7834000 1.0000000 +1 0.7834000 1.0000000 P 1 - 1 0.0555700 1.0000000 +1 0.0555700 1.0000000 P 1 - 1 0.0146000 1.0000000 +1 0.0146000 1.0000000 D 1 - 1 1.5700000 1.0000000 +1 1.5700000 1.0000000 D 1 - 1 0.3330000 1.0000000 +1 0.3330000 1.0000000 D 1 - 1 0.1110000 1.0000000 +1 0.1110000 1.0000000 D 1 - 1 0.0357000 1.0000000 +1 0.0357000 1.0000000 F 1 - 1 0.2440000 1.0000000 +1 0.2440000 1.0000000 F 1 - 1 0.0858000 1.0000000 +1 0.0858000 1.0000000 SILICON S 13 - 1 254900.0000000 0.625101E-04 - 2 38190.0000000 0.485553E-03 - 3 8690.0000000 0.254516E-02 - 4 2462.0000000 0.105866E-01 - 5 804.8000000 0.368787E-01 - 6 291.3000000 0.107479E+00 - 7 113.6000000 0.247936E+00 - 8 46.7500000 0.390927E+00 - 9 19.8200000 0.302026E+00 - 10 7.7080000 0.559236E-01 - 11 3.3400000 -0.402406E-02 - 12 1.4020000 0.258030E-02 - 13 0.2070000 0.607930E-03 +1 254900.0000000 0.625101E-04 +2 38190.0000000 0.485553E-03 +3 8690.0000000 0.254516E-02 +4 2462.0000000 0.105866E-01 +5 804.8000000 0.368787E-01 +6 291.3000000 0.107479E+00 +7 113.6000000 0.247936E+00 +8 46.7500000 0.390927E+00 +9 19.8200000 0.302026E+00 +10 7.7080000 0.559236E-01 +11 3.3400000 -0.402406E-02 +12 1.4020000 0.258030E-02 +13 0.2070000 0.607930E-03 S 13 - 1 254900.0000000 -0.166370E-04 - 2 38190.0000000 -0.129310E-03 - 3 8690.0000000 -0.678828E-03 - 4 2462.0000000 -0.284117E-02 - 5 804.8000000 -0.100551E-01 - 6 291.3000000 -0.305774E-01 - 7 113.6000000 -0.777256E-01 - 8 46.7500000 -0.154236E+00 - 9 19.8200000 -0.180368E+00 - 10 7.7080000 0.798218E-01 - 11 3.3400000 0.547441E+00 - 12 1.4020000 0.480119E+00 - 13 0.2070000 -0.106996E-01 +1 254900.0000000 -0.166370E-04 +2 38190.0000000 -0.129310E-03 +3 8690.0000000 -0.678828E-03 +4 2462.0000000 -0.284117E-02 +5 804.8000000 -0.100551E-01 +6 291.3000000 -0.305774E-01 +7 113.6000000 -0.777256E-01 +8 46.7500000 -0.154236E+00 +9 19.8200000 -0.180368E+00 +10 7.7080000 0.798218E-01 +11 3.3400000 0.547441E+00 +12 1.4020000 0.480119E+00 +13 0.2070000 -0.106996E-01 S 13 - 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1 0.0487000 1.0000000 +1 0.0487000 1.0000000 D 1 - 1 5.5510000 1.0000000 +1 5.5510000 1.0000000 D 1 - 1 1.2350000 1.0000000 +1 1.2350000 1.0000000 D 1 - 1 0.4120000 1.0000000 +1 0.4120000 1.0000000 D 1 - 1 0.1550000 1.0000000 +1 0.1550000 1.0000000 F 1 - 1 0.8900000 1.0000000 +1 0.8900000 1.0000000 F 1 - 1 0.4060000 1.0000000 - - +1 0.4060000 1.0000000 +$END \ No newline at end of file diff --git a/data/basis/jun-cc-pv_d+d_z b/data/basis/jun-cc-pv_d+d_z index b4359b2b..ff55a27d 100644 --- a/data/basis/jun-cc-pv_d+d_z +++ b/data/basis/jun-cc-pv_d+d_z @@ -1,817 +1,830 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: jun-cc-pV(D+d)Z +! Description: jun-cc-pV(D+d)Z basis of Papajak/Truhlar +! Role: orbital +! Version: 0 (Data from the Original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 +1 13.0100000 0.0196850 +2 1.9620000 0.1379770 +3 0.4446000 0.4781480 S 1 - 1 0.1220000 1.0000000 +1 0.1220000 1.0000000 P 1 - 1 0.7270000 1.0000000 +1 0.7270000 1.0000000 HELIUM S 3 - 1 38.3600000 0.0238090 - 2 5.7700000 0.1548910 - 3 1.2400000 0.4699870 +1 38.3600000 0.0238090 +2 5.7700000 0.1548910 +3 1.2400000 0.4699870 S 1 - 1 0.2976000 1.0000000 +1 0.2976000 1.0000000 P 1 - 1 1.2750000 1.0000000 +1 1.2750000 1.0000000 LITHIUM S 8 - 1 1469.0000000 0.0007660 - 2 220.5000000 0.0058920 - 3 50.2600000 0.0296710 - 4 14.2400000 0.1091800 - 5 4.5810000 0.2827890 - 6 1.5800000 0.4531230 - 7 0.5640000 0.2747740 - 8 0.0734500 0.0097510 +1 1469.0000000 0.0007660 +2 220.5000000 0.0058920 +3 50.2600000 0.0296710 +4 14.2400000 0.1091800 +5 4.5810000 0.2827890 +6 1.5800000 0.4531230 +7 0.5640000 0.2747740 +8 0.0734500 0.0097510 S 8 - 1 1469.0000000 -0.0001200 - 2 220.5000000 -0.0009230 - 3 50.2600000 -0.0046890 - 4 14.2400000 -0.0176820 - 5 4.5810000 -0.0489020 - 6 1.5800000 -0.0960090 - 7 0.5640000 -0.1363800 - 8 0.0734500 0.5751020 +1 1469.0000000 -0.0001200 +2 220.5000000 -0.0009230 +3 50.2600000 -0.0046890 +4 14.2400000 -0.0176820 +5 4.5810000 -0.0489020 +6 1.5800000 -0.0960090 +7 0.5640000 -0.1363800 +8 0.0734500 0.5751020 S 1 - 1 0.0280500 1.0000000 +1 0.0280500 1.0000000 S 1 - 1 0.0086400 1.0000000 +1 0.0086400 1.0000000 P 3 - 1 1.5340000 0.0227840 - 2 0.2749000 0.1391070 - 3 0.0736200 0.5003750 +1 1.5340000 0.0227840 +2 0.2749000 0.1391070 +3 0.0736200 0.5003750 P 1 - 1 0.0240300 1.0000000 +1 0.0240300 1.0000000 P 1 - 1 0.0057900 1.0000000 +1 0.0057900 1.0000000 D 1 - 1 0.1239000 1.0000000 +1 0.1239000 1.0000000 BERYLLIUM S 8 - 1 2940.0000000 0.0006800 - 2 441.2000000 0.0052360 - 3 100.5000000 0.0266060 - 4 28.4300000 0.0999930 - 5 9.1690000 0.2697020 - 6 3.1960000 0.4514690 - 7 1.1590000 0.2950740 - 8 0.1811000 0.0125870 +1 2940.0000000 0.0006800 +2 441.2000000 0.0052360 +3 100.5000000 0.0266060 +4 28.4300000 0.0999930 +5 9.1690000 0.2697020 +6 3.1960000 0.4514690 +7 1.1590000 0.2950740 +8 0.1811000 0.0125870 S 8 - 1 2940.0000000 -0.0001230 - 2 441.2000000 -0.0009660 - 3 100.5000000 -0.0048310 - 4 28.4300000 -0.0193140 - 5 9.1690000 -0.0532800 - 6 3.1960000 -0.1207230 - 7 1.1590000 -0.1334350 - 8 0.1811000 0.5307670 +1 2940.0000000 -0.0001230 +2 441.2000000 -0.0009660 +3 100.5000000 -0.0048310 +4 28.4300000 -0.0193140 +5 9.1690000 -0.0532800 +6 3.1960000 -0.1207230 +7 1.1590000 -0.1334350 +8 0.1811000 0.5307670 S 1 - 1 0.0589000 1.0000000 +1 0.0589000 1.0000000 S 1 - 1 0.0187700 1.0000000 +1 0.0187700 1.0000000 P 3 - 1 3.6190000 0.0291110 - 2 0.7110000 0.1693650 - 3 0.1951000 0.5134580 +1 3.6190000 0.0291110 +2 0.7110000 0.1693650 +3 0.1951000 0.5134580 P 1 - 1 0.0601800 1.0000000 +1 0.0601800 1.0000000 P 1 - 1 0.0085000 1.0000000 +1 0.0085000 1.0000000 D 1 - 1 0.2380000 1.0000000 +1 0.2380000 1.0000000 BORON S 8 - 1 4570.0000000 0.0006960 - 2 685.9000000 0.0053530 - 3 156.5000000 0.0271340 - 4 44.4700000 0.1013800 - 5 14.4800000 0.2720550 - 6 5.1310000 0.4484030 - 7 1.8980000 0.2901230 - 8 0.3329000 0.0143220 +1 4570.0000000 0.0006960 +2 685.9000000 0.0053530 +3 156.5000000 0.0271340 +4 44.4700000 0.1013800 +5 14.4800000 0.2720550 +6 5.1310000 0.4484030 +7 1.8980000 0.2901230 +8 0.3329000 0.0143220 S 8 - 1 4570.0000000 -0.0001390 - 2 685.9000000 -0.0010970 - 3 156.5000000 -0.0054440 - 4 44.4700000 -0.0219160 - 5 14.4800000 -0.0597510 - 6 5.1310000 -0.1387320 - 7 1.8980000 -0.1314820 - 8 0.3329000 0.5395260 +1 4570.0000000 -0.0001390 +2 685.9000000 -0.0010970 +3 156.5000000 -0.0054440 +4 44.4700000 -0.0219160 +5 14.4800000 -0.0597510 +6 5.1310000 -0.1387320 +7 1.8980000 -0.1314820 +8 0.3329000 0.5395260 S 1 - 1 0.1043000 1.0000000 +1 0.1043000 1.0000000 S 1 - 1 0.0310500 1.0000000 +1 0.0310500 1.0000000 P 3 - 1 6.0010000 0.0354810 - 2 1.2410000 0.1980720 - 3 0.3364000 0.5052300 +1 6.0010000 0.0354810 +2 1.2410000 0.1980720 +3 0.3364000 0.5052300 P 1 - 1 0.0953800 1.0000000 +1 0.0953800 1.0000000 P 1 - 1 0.0237800 1.0000000 +1 0.0237800 1.0000000 D 1 - 1 0.3430000 1.0000000 +1 0.3430000 1.0000000 CARBON S 8 - 1 6665.0000000 0.0006920 - 2 1000.0000000 0.0053290 - 3 228.0000000 0.0270770 - 4 64.7100000 0.1017180 - 5 21.0600000 0.2747400 - 6 7.4950000 0.4485640 - 7 2.7970000 0.2850740 - 8 0.5215000 0.0152040 +1 6665.0000000 0.0006920 +2 1000.0000000 0.0053290 +3 228.0000000 0.0270770 +4 64.7100000 0.1017180 +5 21.0600000 0.2747400 +6 7.4950000 0.4485640 +7 2.7970000 0.2850740 +8 0.5215000 0.0152040 S 8 - 1 6665.0000000 -0.0001460 - 2 1000.0000000 -0.0011540 - 3 228.0000000 -0.0057250 - 4 64.7100000 -0.0233120 - 5 21.0600000 -0.0639550 - 6 7.4950000 -0.1499810 - 7 2.7970000 -0.1272620 - 8 0.5215000 0.5445290 +1 6665.0000000 -0.0001460 +2 1000.0000000 -0.0011540 +3 228.0000000 -0.0057250 +4 64.7100000 -0.0233120 +5 21.0600000 -0.0639550 +6 7.4950000 -0.1499810 +7 2.7970000 -0.1272620 +8 0.5215000 0.5445290 S 1 - 1 0.1596000 1.0000000 +1 0.1596000 1.0000000 S 1 - 1 0.0469000 1.0000000 +1 0.0469000 1.0000000 P 3 - 1 9.4390000 0.0381090 - 2 2.0020000 0.2094800 - 3 0.5456000 0.5085570 +1 9.4390000 0.0381090 +2 2.0020000 0.2094800 +3 0.5456000 0.5085570 P 1 - 1 0.1517000 1.0000000 +1 0.1517000 1.0000000 P 1 - 1 0.0404100 1.0000000 +1 0.0404100 1.0000000 D 1 - 1 0.5500000 1.0000000 +1 0.5500000 1.0000000 NITROGEN S 8 - 1 9046.0000000 0.0007000 - 2 1357.0000000 0.0053890 - 3 309.3000000 0.0274060 - 4 87.7300000 0.1032070 - 5 28.5600000 0.2787230 - 6 10.2100000 0.4485400 - 7 3.8380000 0.2782380 - 8 0.7466000 0.0154400 +1 9046.0000000 0.0007000 +2 1357.0000000 0.0053890 +3 309.3000000 0.0274060 +4 87.7300000 0.1032070 +5 28.5600000 0.2787230 +6 10.2100000 0.4485400 +7 3.8380000 0.2782380 +8 0.7466000 0.0154400 S 8 - 1 9046.0000000 -0.0001530 - 2 1357.0000000 -0.0012080 - 3 309.3000000 -0.0059920 - 4 87.7300000 -0.0245440 - 5 28.5600000 -0.0674590 - 6 10.2100000 -0.1580780 - 7 3.8380000 -0.1218310 - 8 0.7466000 0.5490030 +1 9046.0000000 -0.0001530 +2 1357.0000000 -0.0012080 +3 309.3000000 -0.0059920 +4 87.7300000 -0.0245440 +5 28.5600000 -0.0674590 +6 10.2100000 -0.1580780 +7 3.8380000 -0.1218310 +8 0.7466000 0.5490030 S 1 - 1 0.2248000 1.0000000 +1 0.2248000 1.0000000 S 1 - 1 0.0612400 1.0000000 +1 0.0612400 1.0000000 P 3 - 1 13.5500000 0.0399190 - 2 2.9170000 0.2171690 - 3 0.7973000 0.5103190 +1 13.5500000 0.0399190 +2 2.9170000 0.2171690 +3 0.7973000 0.5103190 P 1 - 1 0.2185000 1.0000000 +1 0.2185000 1.0000000 P 1 - 1 0.0561100 1.0000000 +1 0.0561100 1.0000000 D 1 - 1 0.8170000 1.0000000 +1 0.8170000 1.0000000 OXYGEN S 8 - 1 11720.0000000 0.0007100 - 2 1759.0000000 0.0054700 - 3 400.8000000 0.0278370 - 4 113.7000000 0.1048000 - 5 37.0300000 0.2830620 - 6 13.2700000 0.4487190 - 7 5.0250000 0.2709520 - 8 1.0130000 0.0154580 +1 11720.0000000 0.0007100 +2 1759.0000000 0.0054700 +3 400.8000000 0.0278370 +4 113.7000000 0.1048000 +5 37.0300000 0.2830620 +6 13.2700000 0.4487190 +7 5.0250000 0.2709520 +8 1.0130000 0.0154580 S 8 - 1 11720.0000000 -0.0001600 - 2 1759.0000000 -0.0012630 - 3 400.8000000 -0.0062670 - 4 113.7000000 -0.0257160 - 5 37.0300000 -0.0709240 - 6 13.2700000 -0.1654110 - 7 5.0250000 -0.1169550 - 8 1.0130000 0.5573680 +1 11720.0000000 -0.0001600 +2 1759.0000000 -0.0012630 +3 400.8000000 -0.0062670 +4 113.7000000 -0.0257160 +5 37.0300000 -0.0709240 +6 13.2700000 -0.1654110 +7 5.0250000 -0.1169550 +8 1.0130000 0.5573680 S 1 - 1 0.3023000 1.0000000 +1 0.3023000 1.0000000 S 1 - 1 0.0789600 1.0000000 +1 0.0789600 1.0000000 P 3 - 1 17.7000000 0.0430180 - 2 3.8540000 0.2289130 - 3 1.0460000 0.5087280 +1 17.7000000 0.0430180 +2 3.8540000 0.2289130 +3 1.0460000 0.5087280 P 1 - 1 0.2753000 1.0000000 +1 0.2753000 1.0000000 P 1 - 1 0.0685600 1.0000000 +1 0.0685600 1.0000000 D 1 - 1 1.1850000 1.0000000 +1 1.1850000 1.0000000 FLUORINE S 8 - 1 14710.0000000 0.0007210 - 2 2207.0000000 0.0055530 - 3 502.8000000 0.0282670 - 4 142.6000000 0.1064440 - 5 46.4700000 0.2868140 - 6 16.7000000 0.4486410 - 7 6.3560000 0.2647610 - 8 1.3160000 0.0153330 +1 14710.0000000 0.0007210 +2 2207.0000000 0.0055530 +3 502.8000000 0.0282670 +4 142.6000000 0.1064440 +5 46.4700000 0.2868140 +6 16.7000000 0.4486410 +7 6.3560000 0.2647610 +8 1.3160000 0.0153330 S 8 - 1 14710.0000000 -0.0001650 - 2 2207.0000000 -0.0013080 - 3 502.8000000 -0.0064950 - 4 142.6000000 -0.0266910 - 5 46.4700000 -0.0736900 - 6 16.7000000 -0.1707760 - 7 6.3560000 -0.1123270 - 8 1.3160000 0.5628140 +1 14710.0000000 -0.0001650 +2 2207.0000000 -0.0013080 +3 502.8000000 -0.0064950 +4 142.6000000 -0.0266910 +5 46.4700000 -0.0736900 +6 16.7000000 -0.1707760 +7 6.3560000 -0.1123270 +8 1.3160000 0.5628140 S 1 - 1 0.3897000 1.0000000 +1 0.3897000 1.0000000 S 1 - 1 0.0986300 1.0000000 +1 0.0986300 1.0000000 P 3 - 1 22.6700000 0.0448780 - 2 4.9770000 0.2357180 - 3 1.3470000 0.5085210 +1 22.6700000 0.0448780 +2 4.9770000 0.2357180 +3 1.3470000 0.5085210 P 1 - 1 0.3471000 1.0000000 +1 0.3471000 1.0000000 P 1 - 1 0.0850200 1.0000000 +1 0.0850200 1.0000000 D 1 - 1 1.6400000 1.0000000 +1 1.6400000 1.0000000 NEON S 8 - 1 17880.0000000 0.0007380 - 2 2683.0000000 0.0056770 - 3 611.5000000 0.0288830 - 4 173.5000000 0.1085400 - 5 56.6400000 0.2909070 - 6 20.4200000 0.4483240 - 7 7.8100000 0.2580260 - 8 1.6530000 0.0150630 +1 17880.0000000 0.0007380 +2 2683.0000000 0.0056770 +3 611.5000000 0.0288830 +4 173.5000000 0.1085400 +5 56.6400000 0.2909070 +6 20.4200000 0.4483240 +7 7.8100000 0.2580260 +8 1.6530000 0.0150630 S 8 - 1 17880.0000000 -0.0001720 - 2 2683.0000000 -0.0013570 - 3 611.5000000 -0.0067370 - 4 173.5000000 -0.0276630 - 5 56.6400000 -0.0762080 - 6 20.4200000 -0.1752270 - 7 7.8100000 -0.1070380 - 8 1.6530000 0.5670500 +1 17880.0000000 -0.0001720 +2 2683.0000000 -0.0013570 +3 611.5000000 -0.0067370 +4 173.5000000 -0.0276630 +5 56.6400000 -0.0762080 +6 20.4200000 -0.1752270 +7 7.8100000 -0.1070380 +8 1.6530000 0.5670500 S 1 - 1 0.4869000 1.0000000 +1 0.4869000 1.0000000 S 1 - 1 0.1230000 1.0000000 +1 0.1230000 1.0000000 P 3 - 1 28.3900000 0.0460870 - 2 6.2700000 0.2401810 - 3 1.6950000 0.5087440 +1 28.3900000 0.0460870 +2 6.2700000 0.2401810 +3 1.6950000 0.5087440 P 1 - 1 0.4317000 1.0000000 +1 0.4317000 1.0000000 P 1 - 1 0.1064000 1.0000000 +1 0.1064000 1.0000000 D 1 - 1 2.2020000 1.0000000 +1 2.2020000 1.0000000 SODIUM S 11 - 1 31700.0000000 0.458878E-03 - 2 4755.0000000 0.355070E-02 - 3 1082.0000000 0.182618E-01 - 4 306.4000000 0.716650E-01 - 5 99.5300000 0.212346E+00 - 6 35.4200000 0.416203E+00 - 7 13.3000000 0.373020E+00 - 8 4.3920000 0.625054E-01 - 9 1.6760000 -0.624532E-02 - 10 0.5889000 0.243374E-02 - 11 0.0564000 -0.442381E-03 +1 31700.0000000 0.458878E-03 +2 4755.0000000 0.355070E-02 +3 1082.0000000 0.182618E-01 +4 306.4000000 0.716650E-01 +5 99.5300000 0.212346E+00 +6 35.4200000 0.416203E+00 +7 13.3000000 0.373020E+00 +8 4.3920000 0.625054E-01 +9 1.6760000 -0.624532E-02 +10 0.5889000 0.243374E-02 +11 0.0564000 -0.442381E-03 S 11 - 1 31700.0000000 -0.112162E-03 - 2 4755.0000000 -0.868512E-03 - 3 1082.0000000 -0.451330E-02 - 4 306.4000000 -0.181436E-01 - 5 99.5300000 -0.580799E-01 - 6 35.4200000 -0.137653E+00 - 7 13.3000000 -0.193908E+00 - 8 4.3920000 0.858009E-01 - 9 1.6760000 0.604419E+00 - 10 0.5889000 0.441719E+00 - 11 0.0564000 0.130547E-01 +1 31700.0000000 -0.112162E-03 +2 4755.0000000 -0.868512E-03 +3 1082.0000000 -0.451330E-02 +4 306.4000000 -0.181436E-01 +5 99.5300000 -0.580799E-01 +6 35.4200000 -0.137653E+00 +7 13.3000000 -0.193908E+00 +8 4.3920000 0.858009E-01 +9 1.6760000 0.604419E+00 +10 0.5889000 0.441719E+00 +11 0.0564000 0.130547E-01 S 11 - 1 31700.0000000 0.170160E-04 - 2 4755.0000000 0.130693E-03 - 3 1082.0000000 0.687784E-03 - 4 306.4000000 0.272359E-02 - 5 99.5300000 0.895529E-02 - 6 35.4200000 0.207832E-01 - 7 13.3000000 0.319380E-01 - 8 4.3920000 -0.191368E-01 - 9 1.6760000 -0.102595E+00 - 10 0.5889000 -0.198945E+00 - 11 0.0564000 0.655952E+00 +1 31700.0000000 0.170160E-04 +2 4755.0000000 0.130693E-03 +3 1082.0000000 0.687784E-03 +4 306.4000000 0.272359E-02 +5 99.5300000 0.895529E-02 +6 35.4200000 0.207832E-01 +7 13.3000000 0.319380E-01 +8 4.3920000 -0.191368E-01 +9 1.6760000 -0.102595E+00 +10 0.5889000 -0.198945E+00 +11 0.0564000 0.655952E+00 S 1 - 1 0.0230700 1.0000000 +1 0.0230700 1.0000000 S 1 - 1 0.0072500 1.0000000 +1 0.0072500 1.0000000 P 7 - 1 138.1000000 0.579641E-02 - 2 32.2400000 0.415756E-01 - 3 9.9850000 0.162873E+00 - 4 3.4840000 0.359401E+00 - 5 1.2310000 0.449988E+00 - 6 0.4177000 0.227507E+00 - 7 0.0651300 0.808247E-02 +1 138.1000000 0.579641E-02 +2 32.2400000 0.415756E-01 +3 9.9850000 0.162873E+00 +4 3.4840000 0.359401E+00 +5 1.2310000 0.449988E+00 +6 0.4177000 0.227507E+00 +7 0.0651300 0.808247E-02 P 7 - 1 138.1000000 -0.581531E-03 - 2 32.2400000 -0.407306E-02 - 3 9.9850000 -0.167937E-01 - 4 3.4840000 -0.353268E-01 - 5 1.2310000 -0.521971E-01 - 6 0.4177000 -0.168359E-01 - 7 0.0651300 0.434613E+00 +1 138.1000000 -0.581531E-03 +2 32.2400000 -0.407306E-02 +3 9.9850000 -0.167937E-01 +4 3.4840000 -0.353268E-01 +5 1.2310000 -0.521971E-01 +6 0.4177000 -0.168359E-01 +7 0.0651300 0.434613E+00 P 1 - 1 0.0205300 1.0000000 +1 0.0205300 1.0000000 P 1 - 1 0.0063300 1.0000000 +1 0.0063300 1.0000000 D 1 - 1 0.0973000 1.0000000 +1 0.0973000 1.0000000 MAGNESIUM S 11 - 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1 0.1900000 1.0000000 +1 0.190 1.0000000 SILICON S 11 - 1 78860.0000000 0.270443E-03 - 2 11820.0000000 0.209717E-02 - 3 2692.0000000 0.108506E-01 - 4 763.4000000 0.436754E-01 - 5 249.6000000 0.137653E+00 - 6 90.2800000 0.316644E+00 - 7 35.2900000 0.418581E+00 - 8 14.5100000 0.210212E+00 - 9 4.0530000 0.144952E-01 - 10 1.4820000 -0.203590E-02 - 11 0.2517000 0.624186E-03 +1 78860.0000000 0.270443E-03 +2 11820.0000000 0.209717E-02 +3 2692.0000000 0.108506E-01 +4 763.4000000 0.436754E-01 +5 249.6000000 0.137653E+00 +6 90.2800000 0.316644E+00 +7 35.2900000 0.418581E+00 +8 14.5100000 0.210212E+00 +9 4.0530000 0.144952E-01 +10 1.4820000 -0.203590E-02 +11 0.2517000 0.624186E-03 S 11 - 1 78860.0000000 -0.723177E-04 - 2 11820.0000000 -0.555116E-03 - 3 2692.0000000 -0.293805E-02 - 4 763.4000000 -0.117687E-01 - 5 249.6000000 -0.402907E-01 - 6 90.2800000 -0.100609E+00 - 7 35.2900000 -0.196528E+00 - 8 14.5100000 -0.102382E+00 - 9 4.0530000 0.527190E+00 - 10 1.4820000 0.593251E+00 - 11 0.2517000 0.332652E-01 +1 78860.0000000 -0.723177E-04 +2 11820.0000000 -0.555116E-03 +3 2692.0000000 -0.293805E-02 +4 763.4000000 -0.117687E-01 +5 249.6000000 -0.402907E-01 +6 90.2800000 -0.100609E+00 +7 35.2900000 -0.196528E+00 +8 14.5100000 -0.102382E+00 +9 4.0530000 0.527190E+00 +10 1.4820000 0.593251E+00 +11 0.2517000 0.332652E-01 S 11 - 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1 399.7000000 -0.116251E-02 - 2 94.1900000 -0.865664E-02 - 3 29.7500000 -0.390886E-01 - 4 10.7700000 -0.934625E-01 - 5 4.1190000 -0.147994E+00 - 6 1.6250000 0.301904E-01 - 7 0.4726000 0.561573E+00 +1 399.7000000 -0.116251E-02 +2 94.1900000 -0.865664E-02 +3 29.7500000 -0.390886E-01 +4 10.7700000 -0.934625E-01 +5 4.1190000 -0.147994E+00 +6 1.6250000 0.301904E-01 +7 0.4726000 0.561573E+00 P 1 - 1 0.1407000 1.0000000 +1 0.1407000 1.0000000 P 1 - 1 0.0399000 1.0000000 +1 0.0399000 1.0000000 D 1 - 1 2.9940000 1.0000000 +1 2.994 1.0000000 D 1 - 1 0.4810000 1.0000000 +1 0.481 1.0000000 CHLORINE S 11 - 1 127900.0000000 0.241153E-03 - 2 19170.0000000 0.187095E-02 - 3 4363.0000000 0.970827E-02 - 4 1236.0000000 0.393153E-01 - 5 403.6000000 0.125932E+00 - 6 145.7000000 0.299341E+00 - 7 56.8100000 0.421886E+00 - 8 23.2300000 0.237201E+00 - 9 6.6440000 0.191531E-01 - 10 2.5750000 -0.334792E-02 - 11 0.5371000 0.929883E-03 +1 127900.0000000 0.241153E-03 +2 19170.0000000 0.187095E-02 +3 4363.0000000 0.970827E-02 +4 1236.0000000 0.393153E-01 +5 403.6000000 0.125932E+00 +6 145.7000000 0.299341E+00 +7 56.8100000 0.421886E+00 +8 23.2300000 0.237201E+00 +9 6.6440000 0.191531E-01 +10 2.5750000 -0.334792E-02 +11 0.5371000 0.929883E-03 S 11 - 1 127900.0000000 -0.678922E-04 - 2 19170.0000000 -0.521836E-03 - 3 4363.0000000 -0.276513E-02 - 4 1236.0000000 -0.111537E-01 - 5 403.6000000 -0.385919E-01 - 6 145.7000000 -0.994848E-01 - 7 56.8100000 -0.201392E+00 - 8 23.2300000 -0.130313E+00 - 9 6.6440000 0.509443E+00 - 10 2.5750000 0.610725E+00 - 11 0.5371000 0.421549E-01 +1 127900.0000000 -0.678922E-04 +2 19170.0000000 -0.521836E-03 +3 4363.0000000 -0.276513E-02 +4 1236.0000000 -0.111537E-01 +5 403.6000000 -0.385919E-01 +6 145.7000000 -0.994848E-01 +7 56.8100000 -0.201392E+00 +8 23.2300000 -0.130313E+00 +9 6.6440000 0.509443E+00 +10 2.5750000 0.610725E+00 +11 0.5371000 0.421549E-01 S 11 - 1 127900.0000000 0.204986E-04 - 2 19170.0000000 0.158298E-03 - 3 4363.0000000 0.833639E-03 - 4 1236.0000000 0.339880E-02 - 5 403.6000000 0.116738E-01 - 6 145.7000000 0.309622E-01 - 7 56.8100000 0.629533E-01 - 8 23.2300000 0.460257E-01 - 9 6.6440000 -0.219312E+00 - 10 2.5750000 -0.408773E+00 - 11 0.5371000 0.638465E+00 +1 127900.0000000 0.204986E-04 +2 19170.0000000 0.158298E-03 +3 4363.0000000 0.833639E-03 +4 1236.0000000 0.339880E-02 +5 403.6000000 0.116738E-01 +6 145.7000000 0.309622E-01 +7 56.8100000 0.629533E-01 +8 23.2300000 0.460257E-01 +9 6.6440000 -0.219312E+00 +10 2.5750000 -0.408773E+00 +11 0.5371000 0.638465E+00 S 1 - 1 0.1938000 1.0000000 +1 0.1938000 1.0000000 S 1 - 1 0.0608000 1.0000000 +1 0.0608000 1.0000000 P 7 - 1 417.6000000 0.525982E-02 - 2 98.3300000 0.398332E-01 - 3 31.0400000 0.164655E+00 - 4 11.1900000 0.387322E+00 - 5 4.2490000 0.457072E+00 - 6 1.6240000 0.151636E+00 - 7 0.5322000 0.181615E-02 +1 417.6000000 0.525982E-02 +2 98.3300000 0.398332E-01 +3 31.0400000 0.164655E+00 +4 11.1900000 0.387322E+00 +5 4.2490000 0.457072E+00 +6 1.6240000 0.151636E+00 +7 0.5322000 0.181615E-02 P 7 - 1 417.6000000 -0.143570E-02 - 2 98.3300000 -0.107796E-01 - 3 31.0400000 -0.470075E-01 - 4 11.1900000 -0.111030E+00 - 5 4.2490000 -0.153275E+00 - 6 1.6240000 0.894609E-01 - 7 0.5322000 0.579444E+00 +1 417.6000000 -0.143570E-02 +2 98.3300000 -0.107796E-01 +3 31.0400000 -0.470075E-01 +4 11.1900000 -0.111030E+00 +5 4.2490000 -0.153275E+00 +6 1.6240000 0.894609E-01 +7 0.5322000 0.579444E+00 P 1 - 1 0.1620000 1.0000000 +1 0.1620000 1.0000000 P 1 - 1 0.0466000 1.0000000 +1 0.0466000 1.0000000 D 1 - 1 3.6520000 1.0000000 +1 3.652 1.0000000 D 1 - 1 0.6030000 1.0000000 +1 0.603 1.0000000 ARGON S 11 - 1 145700.0000000 0.236700E-03 - 2 21840.0000000 0.183523E-02 - 3 4972.0000000 0.952860E-02 - 4 1408.0000000 0.386283E-01 - 5 459.7000000 0.124081E+00 - 6 165.9000000 0.296471E+00 - 7 64.6900000 0.422068E+00 - 8 26.4400000 0.241711E+00 - 9 7.6280000 0.200509E-01 - 10 2.9960000 -0.361000E-02 - 11 0.6504000 0.975607E-03 +1 145700.0000000 0.236700E-03 +2 21840.0000000 0.183523E-02 +3 4972.0000000 0.952860E-02 +4 1408.0000000 0.386283E-01 +5 459.7000000 0.124081E+00 +6 165.9000000 0.296471E+00 +7 64.6900000 0.422068E+00 +8 26.4400000 0.241711E+00 +9 7.6280000 0.200509E-01 +10 2.9960000 -0.361000E-02 +11 0.6504000 0.975607E-03 S 11 - 1 145700.0000000 -0.674910E-04 - 2 21840.0000000 -0.518522E-03 - 3 4972.0000000 -0.274825E-02 - 4 1408.0000000 -0.111007E-01 - 5 459.7000000 -0.384820E-01 - 6 165.9000000 -0.997599E-01 - 7 64.6900000 -0.203088E+00 - 8 26.4400000 -0.135608E+00 - 9 7.6280000 0.507195E+00 - 10 2.9960000 0.612898E+00 - 11 0.6504000 0.442968E-01 +1 145700.0000000 -0.674910E-04 +2 21840.0000000 -0.518522E-03 +3 4972.0000000 -0.274825E-02 +4 1408.0000000 -0.111007E-01 +5 459.7000000 -0.384820E-01 +6 165.9000000 -0.997599E-01 +7 64.6900000 -0.203088E+00 +8 26.4400000 -0.135608E+00 +9 7.6280000 0.507195E+00 +10 2.9960000 0.612898E+00 +11 0.6504000 0.442968E-01 S 11 - 1 145700.0000000 0.210457E-04 - 2 21840.0000000 0.162565E-03 - 3 4972.0000000 0.855463E-03 - 4 1408.0000000 0.349745E-02 - 5 459.7000000 0.120156E-01 - 6 165.9000000 0.321368E-01 - 7 64.6900000 0.655279E-01 - 8 26.4400000 0.499370E-01 - 9 7.6280000 -0.229769E+00 - 10 2.9960000 -0.421006E+00 - 11 0.6504000 0.642331E+00 +1 145700.0000000 0.210457E-04 +2 21840.0000000 0.162565E-03 +3 4972.0000000 0.855463E-03 +4 1408.0000000 0.349745E-02 +5 459.7000000 0.120156E-01 +6 165.9000000 0.321368E-01 +7 64.6900000 0.655279E-01 +8 26.4400000 0.499370E-01 +9 7.6280000 -0.229769E+00 +10 2.9960000 -0.421006E+00 +11 0.6504000 0.642331E+00 S 1 - 1 0.2337000 1.0000000 +1 0.2337000 1.0000000 S 1 - 1 0.0709000 1.0000000 +1 0.0709000 1.0000000 P 7 - 1 453.7000000 0.570555E-02 - 2 106.8000000 0.430460E-01 - 3 33.7300000 0.176591E+00 - 4 12.1300000 0.406863E+00 - 5 4.5940000 0.452549E+00 - 6 1.6780000 0.122801E+00 - 7 0.5909000 -0.445996E-02 +1 453.7000000 0.570555E-02 +2 106.8000000 0.430460E-01 +3 33.7300000 0.176591E+00 +4 12.1300000 0.406863E+00 +5 4.5940000 0.452549E+00 +6 1.6780000 0.122801E+00 +7 0.5909000 -0.445996E-02 P 7 - 1 453.7000000 -0.160655E-02 - 2 106.8000000 -0.121714E-01 - 3 33.7300000 -0.520789E-01 - 4 12.1300000 -0.123737E+00 - 5 4.5940000 -0.151619E+00 - 6 1.6780000 0.142425E+00 - 7 0.5909000 0.584501E+00 +1 453.7000000 -0.160655E-02 +2 106.8000000 -0.121714E-01 +3 33.7300000 -0.520789E-01 +4 12.1300000 -0.123737E+00 +5 4.5940000 -0.151619E+00 +6 1.6780000 0.142425E+00 +7 0.5909000 0.584501E+00 P 1 - 1 0.1852000 1.0000000 +1 0.1852000 1.0000000 P 1 - 1 0.0533000 1.0000000 +1 0.0533000 1.0000000 D 1 - 1 4.3900000 1.0000000 +1 4.390 1.0000000 D 1 - 1 0.7390000 1.0000000 - - +1 0.739 1.0000000 +$END \ No newline at end of file diff --git a/data/basis/jun-cc-pv_q+d_z b/data/basis/jun-cc-pv_q+d_z index a617ab7b..be746d4f 100644 --- a/data/basis/jun-cc-pv_q+d_z +++ b/data/basis/jun-cc-pv_q+d_z @@ -1,1291 +1,1304 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: jun-cc-pV(Q+d)Z +! Description: jun-cc-pV(Q+d)Z basis of Papajak/Truhlar +! Role: orbital +! Version: 0 (Data from the Original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN S 3 - 1 82.6400000 0.0020060 - 2 12.4100000 0.0153430 - 3 2.8240000 0.0755790 +1 82.6400000 0.0020060 +2 12.4100000 0.0153430 +3 2.8240000 0.0755790 S 1 - 1 0.7977000 1.0000000 +1 0.7977000 1.0000000 S 1 - 1 0.2581000 1.0000000 +1 0.2581000 1.0000000 S 1 - 1 0.0898900 1.0000000 +1 0.0898900 1.0000000 P 1 - 1 2.2920000 1.0000000 +1 2.2920000 1.0000000 P 1 - 1 0.8380000 1.0000000 +1 0.8380000 1.0000000 P 1 - 1 0.2920000 1.0000000 +1 0.2920000 1.0000000 D 1 - 1 2.0620000 1.0000000 +1 2.0620000 1.0000000 D 1 - 1 0.6620000 1.0000000 +1 0.6620000 1.0000000 F 1 - 1 1.3970000 1.0000000 +1 1.3970000 1.0000000 HELIUM S 4 - 1 528.5000000 0.0009400 - 2 79.3100000 0.0072140 - 3 18.0500000 0.0359750 - 4 5.0850000 0.1277820 +1 528.5000000 0.0009400 +2 79.3100000 0.0072140 +3 18.0500000 0.0359750 +4 5.0850000 0.1277820 S 1 - 1 1.6090000 1.0000000 +1 1.6090000 1.0000000 S 1 - 1 0.5363000 1.0000000 +1 0.5363000 1.0000000 S 1 - 1 0.1833000 1.0000000 +1 0.1833000 1.0000000 P 1 - 1 5.9940000 1.0000000 +1 5.9940000 1.0000000 P 1 - 1 1.7450000 1.0000000 +1 1.7450000 1.0000000 P 1 - 1 0.5600000 1.0000000 +1 0.5600000 1.0000000 D 1 - 1 4.2990000 1.0000000 +1 4.2990000 1.0000000 D 1 - 1 1.2230000 1.0000000 +1 1.2230000 1.0000000 F 1 - 1 2.6800000 1.0000000 +1 2.6800000 1.0000000 LITHIUM S 9 - 1 6601.0000000 0.0001170 - 2 989.7000000 0.0009110 - 3 225.7000000 0.0047280 - 4 64.2900000 0.0191970 - 5 21.1800000 0.0630470 - 6 7.7240000 0.1632080 - 7 3.0030000 0.3148270 - 8 1.2120000 0.3939360 - 9 0.4930000 0.1969180 +1 6601.0000000 0.0001170 +2 989.7000000 0.0009110 +3 225.7000000 0.0047280 +4 64.2900000 0.0191970 +5 21.1800000 0.0630470 +6 7.7240000 0.1632080 +7 3.0030000 0.3148270 +8 1.2120000 0.3939360 +9 0.4930000 0.1969180 S 9 - 1 6601.0000000 -0.0000180 - 2 989.7000000 -0.0001420 - 3 225.7000000 -0.0007410 - 4 64.2900000 -0.0030200 - 5 21.1800000 -0.0101230 - 6 7.7240000 -0.0270940 - 7 3.0030000 -0.0573590 - 8 1.2120000 -0.0938950 - 9 0.4930000 -0.1210910 +1 6601.0000000 -0.0000180 +2 989.7000000 -0.0001420 +3 225.7000000 -0.0007410 +4 64.2900000 -0.0030200 +5 21.1800000 -0.0101230 +6 7.7240000 -0.0270940 +7 3.0030000 -0.0573590 +8 1.2120000 -0.0938950 +9 0.4930000 -0.1210910 S 1 - 1 0.0951500 1.0000000 +1 0.0951500 1.0000000 S 1 - 1 0.0479100 1.0000000 +1 0.0479100 1.0000000 S 1 - 1 0.0222000 1.0000000 +1 0.0222000 1.0000000 S 1 - 1 0.0063600 1.0000000 +1 0.0063600 1.0000000 P 3 - 1 6.2500000 0.0033880 - 2 1.3700000 0.0193160 - 3 0.3672000 0.0791040 +1 6.2500000 0.0033880 +2 1.3700000 0.0193160 +3 0.3672000 0.0791040 P 1 - 1 0.1192000 1.0000000 +1 0.1192000 1.0000000 P 1 - 1 0.0447400 1.0000000 +1 0.0447400 1.0000000 P 1 - 1 0.0179500 1.0000000 +1 0.0179500 1.0000000 P 1 - 1 0.0075600 1.0000000 +1 0.0075600 1.0000000 D 1 - 1 0.3440000 1.0000000 +1 0.3440000 1.0000000 D 1 - 1 0.1530000 1.0000000 +1 0.1530000 1.0000000 D 1 - 1 0.0680000 1.0000000 +1 0.0680000 1.0000000 D 1 - 1 0.0266000 1.0000000 +1 0.0266000 1.0000000 F 1 - 1 0.2460000 1.0000000 +1 0.2460000 1.0000000 F 1 - 1 0.1292000 1.0000000 +1 0.1292000 1.0000000 F 1 - 1 0.0552000 1.0000000 +1 0.0552000 1.0000000 G 1 - 1 0.2380000 1.0000000 +1 0.2380000 1.0000000 BERYLLIUM S 9 - 1 14630.0000000 0.0000920 - 2 2191.0000000 0.0007130 - 3 498.2000000 0.0037350 - 4 140.9000000 0.0154680 - 5 45.8600000 0.0528740 - 6 16.4700000 0.1456940 - 7 6.3190000 0.3026810 - 8 2.5350000 0.4049360 - 9 1.0350000 0.2223870 +1 14630.0000000 0.0000920 +2 2191.0000000 0.0007130 +3 498.2000000 0.0037350 +4 140.9000000 0.0154680 +5 45.8600000 0.0528740 +6 16.4700000 0.1456940 +7 6.3190000 0.3026810 +8 2.5350000 0.4049360 +9 1.0350000 0.2223870 S 9 - 1 14630.0000000 -0.0000170 - 2 2191.0000000 -0.0001300 - 3 498.2000000 -0.0006790 - 4 140.9000000 -0.0028570 - 5 45.8600000 -0.0098130 - 6 16.4700000 -0.0286090 - 7 6.3190000 -0.0637600 - 8 2.5350000 -0.1172310 - 9 1.0350000 -0.1212020 +1 14630.0000000 -0.0000170 +2 2191.0000000 -0.0001300 +3 498.2000000 -0.0006790 +4 140.9000000 -0.0028570 +5 45.8600000 -0.0098130 +6 16.4700000 -0.0286090 +7 6.3190000 -0.0637600 +8 2.5350000 -0.1172310 +9 1.0350000 -0.1212020 S 1 - 1 0.2528000 1.0000000 +1 0.2528000 1.0000000 S 1 - 1 0.1052000 1.0000000 +1 0.1052000 1.0000000 S 1 - 1 0.0426100 1.0000000 +1 0.0426100 1.0000000 S 1 - 1 0.0143900 1.0000000 +1 0.0143900 1.0000000 P 3 - 1 14.0300000 0.0040990 - 2 3.1680000 0.0256260 - 3 0.9024000 0.1037680 +1 14.0300000 0.0040990 +2 3.1680000 0.0256260 +3 0.9024000 0.1037680 P 1 - 1 0.3036000 1.0000000 +1 0.3036000 1.0000000 P 1 - 1 0.1130000 1.0000000 +1 0.1130000 1.0000000 P 1 - 1 0.0428600 1.0000000 +1 0.0428600 1.0000000 P 1 - 1 0.0065000 1.0000000 +1 0.0065000 1.0000000 D 1 - 1 1.0720000 1.0000000 +1 1.0720000 1.0000000 D 1 - 1 0.4410000 1.0000000 +1 0.4410000 1.0000000 D 1 - 1 0.1811000 1.0000000 +1 0.1811000 1.0000000 D 1 - 1 0.0554000 1.0000000 +1 0.0554000 1.0000000 F 1 - 1 0.4810000 1.0000000 +1 0.4810000 1.0000000 F 1 - 1 0.2550000 1.0000000 +1 0.2550000 1.0000000 F 1 - 1 0.0930000 1.0000000 +1 0.0930000 1.0000000 G 1 - 1 0.4150000 1.0000000 +1 0.4150000 1.0000000 BORON S 9 - 1 23870.0000000 0.0000880 - 2 3575.0000000 0.0006870 - 3 812.8000000 0.0036000 - 4 229.7000000 0.0149490 - 5 74.6900000 0.0514350 - 6 26.8100000 0.1433020 - 7 10.3200000 0.3009350 - 8 4.1780000 0.4035260 - 9 1.7270000 0.2253400 +1 23870.0000000 0.0000880 +2 3575.0000000 0.0006870 +3 812.8000000 0.0036000 +4 229.7000000 0.0149490 +5 74.6900000 0.0514350 +6 26.8100000 0.1433020 +7 10.3200000 0.3009350 +8 4.1780000 0.4035260 +9 1.7270000 0.2253400 S 9 - 1 23870.0000000 -0.0000180 - 2 3575.0000000 -0.0001390 - 3 812.8000000 -0.0007250 - 4 229.7000000 -0.0030630 - 5 74.6900000 -0.0105810 - 6 26.8100000 -0.0313650 - 7 10.3200000 -0.0710120 - 8 4.1780000 -0.1321030 - 9 1.7270000 -0.1230720 +1 23870.0000000 -0.0000180 +2 3575.0000000 -0.0001390 +3 812.8000000 -0.0007250 +4 229.7000000 -0.0030630 +5 74.6900000 -0.0105810 +6 26.8100000 -0.0313650 +7 10.3200000 -0.0710120 +8 4.1780000 -0.1321030 +9 1.7270000 -0.1230720 S 1 - 1 0.4704000 1.0000000 +1 0.4704000 1.0000000 S 1 - 1 0.1896000 1.0000000 +1 0.1896000 1.0000000 S 1 - 1 0.0739400 1.0000000 +1 0.0739400 1.0000000 S 1 - 1 0.0272100 1.0000000 +1 0.0272100 1.0000000 P 3 - 1 22.2600000 0.0050950 - 2 5.0580000 0.0332060 - 3 1.4870000 0.1323140 +1 22.2600000 0.0050950 +2 5.0580000 0.0332060 +3 1.4870000 0.1323140 P 1 - 1 0.5071000 1.0000000 +1 0.5071000 1.0000000 P 1 - 1 0.1812000 1.0000000 +1 0.1812000 1.0000000 P 1 - 1 0.0646300 1.0000000 +1 0.0646300 1.0000000 P 1 - 1 0.0187800 1.0000000 +1 0.0187800 1.0000000 D 1 - 1 1.1100000 1.0000000 +1 1.1100000 1.0000000 D 1 - 1 0.4020000 1.0000000 +1 0.4020000 1.0000000 D 1 - 1 0.1450000 1.0000000 +1 0.1450000 1.0000000 D 1 - 1 0.0466000 1.0000000 +1 0.0466000 1.0000000 F 1 - 1 0.8820000 1.0000000 +1 0.8820000 1.0000000 F 1 - 1 0.3110000 1.0000000 +1 0.3110000 1.0000000 F 1 - 1 0.1130000 1.0000000 +1 0.1130000 1.0000000 G 1 - 1 0.6730000 1.0000000 +1 0.6730000 1.0000000 CARBON S 9 - 1 33980.0000000 0.0000910 - 2 5089.0000000 0.0007040 - 3 1157.0000000 0.0036930 - 4 326.6000000 0.0153600 - 5 106.1000000 0.0529290 - 6 38.1100000 0.1470430 - 7 14.7500000 0.3056310 - 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3 2.3680000 0.1424930 +1 34.5100000 0.0053780 +2 7.9150000 0.0361320 +3 2.3680000 0.1424930 P 1 - 1 0.8132000 1.0000000 +1 0.8132000 1.0000000 P 1 - 1 0.2890000 1.0000000 +1 0.2890000 1.0000000 P 1 - 1 0.1007000 1.0000000 +1 0.1007000 1.0000000 P 1 - 1 0.0321800 1.0000000 +1 0.0321800 1.0000000 D 1 - 1 1.8480000 1.0000000 +1 1.8480000 1.0000000 D 1 - 1 0.6490000 1.0000000 +1 0.6490000 1.0000000 D 1 - 1 0.2280000 1.0000000 +1 0.2280000 1.0000000 D 1 - 1 0.0766000 1.0000000 +1 0.0766000 1.0000000 F 1 - 1 1.4190000 1.0000000 +1 1.4190000 1.0000000 F 1 - 1 0.4850000 1.0000000 +1 0.4850000 1.0000000 F 1 - 1 0.1870000 1.0000000 +1 0.1870000 1.0000000 G 1 - 1 1.0110000 1.0000000 +1 1.0110000 1.0000000 NITROGEN S 9 - 1 45840.0000000 0.0000920 - 2 6868.0000000 0.0007170 - 3 1563.0000000 0.0037490 - 4 442.4000000 0.0155320 - 5 144.3000000 0.0531460 - 6 52.1800000 0.1467870 - 7 20.3400000 0.3046630 - 8 8.3810000 0.3976840 - 9 3.5290000 0.2176410 +1 45840.0000000 0.0000920 +2 6868.0000000 0.0007170 +3 1563.0000000 0.0037490 +4 442.4000000 0.0155320 +5 144.3000000 0.0531460 +6 52.1800000 0.1467870 +7 20.3400000 0.3046630 +8 8.3810000 0.3976840 +9 3.5290000 0.2176410 S 9 - 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1 2.8370000 1.0000000 +1 2.8370000 1.0000000 D 1 - 1 0.9680000 1.0000000 +1 0.9680000 1.0000000 D 1 - 1 0.3350000 1.0000000 +1 0.3350000 1.0000000 D 1 - 1 0.1110000 1.0000000 +1 0.1110000 1.0000000 F 1 - 1 2.0270000 1.0000000 +1 2.0270000 1.0000000 F 1 - 1 0.6850000 1.0000000 +1 0.6850000 1.0000000 F 1 - 1 0.2450000 1.0000000 +1 0.2450000 1.0000000 G 1 - 1 1.4270000 1.0000000 +1 1.4270000 1.0000000 OXYGEN S 9 - 1 61420.0000000 0.0000900 - 2 9199.0000000 0.0006980 - 3 2091.0000000 0.0036640 - 4 590.9000000 0.0152180 - 5 192.3000000 0.0524230 - 6 69.3200000 0.1459210 - 7 26.9700000 0.3052580 - 8 11.1000000 0.3985080 - 9 4.6820000 0.2169800 +1 61420.0000000 0.0000900 +2 9199.0000000 0.0006980 +3 2091.0000000 0.0036640 +4 590.9000000 0.0152180 +5 192.3000000 0.0524230 +6 69.3200000 0.1459210 +7 26.9700000 0.3052580 +8 11.1000000 0.3985080 +9 4.6820000 0.2169800 S 9 - 1 61420.0000000 -0.0000200 - 2 9199.0000000 -0.0001590 - 3 2091.0000000 -0.0008290 - 4 590.9000000 -0.0035080 - 5 192.3000000 -0.0121560 - 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1 0.1540000 1.0000000 +1 0.1540000 1.0000000 F 1 - 1 2.6660000 1.0000000 +1 2.6660000 1.0000000 F 1 - 1 0.8590000 1.0000000 +1 0.8590000 1.0000000 F 1 - 1 0.3240000 1.0000000 +1 0.3240000 1.0000000 G 1 - 1 1.8460000 1.0000000 +1 1.8460000 1.0000000 FLUORINE S 9 - 1 74530.0000000 0.0000950 - 2 11170.0000000 0.0007380 - 3 2543.0000000 0.0038580 - 4 721.0000000 0.0159260 - 5 235.9000000 0.0542890 - 6 85.6000000 0.1495130 - 7 33.5500000 0.3082520 - 8 13.9300000 0.3948530 - 9 5.9150000 0.2110310 +1 74530.0000000 0.0000950 +2 11170.0000000 0.0007380 +3 2543.0000000 0.0038580 +4 721.0000000 0.0159260 +5 235.9000000 0.0542890 +6 85.6000000 0.1495130 +7 33.5500000 0.3082520 +8 13.9300000 0.3948530 +9 5.9150000 0.2110310 S 9 - 1 74530.0000000 -0.0000220 - 2 11170.0000000 -0.0001720 - 3 2543.0000000 -0.0008910 - 4 721.0000000 -0.0037480 - 5 235.9000000 -0.0128620 - 6 85.6000000 -0.0380610 - 7 33.5500000 -0.0862390 - 8 13.9300000 -0.1558650 - 9 5.9150000 -0.1109140 +1 74530.0000000 -0.0000220 +2 11170.0000000 -0.0001720 +3 2543.0000000 -0.0008910 +4 721.0000000 -0.0037480 +5 235.9000000 -0.0128620 +6 85.6000000 -0.0380610 +7 33.5500000 -0.0862390 +8 13.9300000 -0.1558650 +9 5.9150000 -0.1109140 S 1 - 1 1.8430000 1.0000000 +1 1.8430000 1.0000000 S 1 - 1 0.7124000 1.0000000 +1 0.7124000 1.0000000 S 1 - 1 0.2637000 1.0000000 +1 0.2637000 1.0000000 S 1 - 1 0.0859400 1.0000000 +1 0.0859400 1.0000000 P 3 - 1 80.3900000 0.0063470 - 2 18.6300000 0.0442040 - 3 5.6940000 0.1685140 +1 80.3900000 0.0063470 +2 18.6300000 0.0442040 +3 5.6940000 0.1685140 P 1 - 1 1.9530000 1.0000000 +1 1.9530000 1.0000000 P 1 - 1 0.6702000 1.0000000 +1 0.6702000 1.0000000 P 1 - 1 0.2166000 1.0000000 +1 0.2166000 1.0000000 P 1 - 1 0.0656800 1.0000000 +1 0.0656800 1.0000000 D 1 - 1 5.0140000 1.0000000 +1 5.0140000 1.0000000 D 1 - 1 1.7250000 1.0000000 +1 1.7250000 1.0000000 D 1 - 1 0.5860000 1.0000000 +1 0.5860000 1.0000000 D 1 - 1 0.2070000 1.0000000 +1 0.2070000 1.0000000 F 1 - 1 3.5620000 1.0000000 +1 3.5620000 1.0000000 F 1 - 1 1.1480000 1.0000000 +1 1.1480000 1.0000000 F 1 - 1 0.4600000 1.0000000 +1 0.4600000 1.0000000 G 1 - 1 2.3760000 1.0000000 +1 2.3760000 1.0000000 NEON S 9 - 1 99920.0000000 0.0000860 - 2 14960.0000000 0.0006690 - 3 3399.0000000 0.0035180 - 4 958.9000000 0.0146670 - 5 311.2000000 0.0509620 - 6 111.7000000 0.1437440 - 7 43.3200000 0.3045620 - 8 17.8000000 0.4001050 - 9 7.5030000 0.2186440 +1 99920.0000000 0.0000860 +2 14960.0000000 0.0006690 +3 3399.0000000 0.0035180 +4 958.9000000 0.0146670 +5 311.2000000 0.0509620 +6 111.7000000 0.1437440 +7 43.3200000 0.3045620 +8 17.8000000 0.4001050 +9 7.5030000 0.2186440 S 9 - 1 99920.0000000 -0.0000200 - 2 14960.0000000 -0.0001580 - 3 3399.0000000 -0.0008240 - 4 958.9000000 -0.0035000 - 5 311.2000000 -0.0122330 - 6 111.7000000 -0.0370170 - 7 43.3200000 -0.0861130 - 8 17.8000000 -0.1583810 - 9 7.5030000 -0.1142880 +1 99920.0000000 -0.0000200 +2 14960.0000000 -0.0001580 +3 3399.0000000 -0.0008240 +4 958.9000000 -0.0035000 +5 311.2000000 -0.0122330 +6 111.7000000 -0.0370170 +7 43.3200000 -0.0861130 +8 17.8000000 -0.1583810 +9 7.5030000 -0.1142880 S 1 - 1 2.3370000 1.0000000 +1 2.3370000 1.0000000 S 1 - 1 0.9001000 1.0000000 +1 0.9001000 1.0000000 S 1 - 1 0.3301000 1.0000000 +1 0.3301000 1.0000000 S 1 - 1 0.1054000 1.0000000 +1 0.1054000 1.0000000 P 3 - 1 99.6800000 0.0065660 - 2 23.1500000 0.0459790 - 3 7.1080000 0.1734190 +1 99.6800000 0.0065660 +2 23.1500000 0.0459790 +3 7.1080000 0.1734190 P 1 - 1 2.4410000 1.0000000 +1 2.4410000 1.0000000 P 1 - 1 0.8339000 1.0000000 +1 0.8339000 1.0000000 P 1 - 1 0.2662000 1.0000000 +1 0.2662000 1.0000000 P 1 - 1 0.0817800 1.0000000 +1 0.0817800 1.0000000 D 1 - 1 6.4710000 1.0000000 +1 6.4710000 1.0000000 D 1 - 1 2.2130000 1.0000000 +1 2.2130000 1.0000000 D 1 - 1 0.7470000 1.0000000 +1 0.7470000 1.0000000 D 1 - 1 0.2730000 1.0000000 +1 0.2730000 1.0000000 F 1 - 1 4.6570000 1.0000000 +1 4.6570000 1.0000000 F 1 - 1 1.5240000 1.0000000 +1 1.5240000 1.0000000 F 1 - 1 0.6890000 1.0000000 +1 0.6890000 1.0000000 G 1 - 1 2.9830000 1.0000000 +1 2.9830000 1.0000000 SODIUM S 16 - 1 1224000.0000000 0.478894E-05 - 2 183200.0000000 0.372395E-04 - 3 41700.0000000 0.195831E-03 - 4 11810.0000000 0.826698E-03 - 5 3853.0000000 0.300251E-02 - 6 1391.0000000 0.970310E-02 - 7 542.5000000 0.282337E-01 - 8 224.9000000 0.732058E-01 - 9 97.9300000 0.162897E+00 - 10 44.3100000 0.288708E+00 - 11 20.6500000 0.346829E+00 - 12 9.7290000 0.206865E+00 - 13 4.2280000 0.328009E-01 - 14 1.9690000 -0.647736E-03 - 15 0.8890000 0.145878E-02 - 16 0.3964000 -0.178346E-03 +1 1224000.0000000 0.478894E-05 +2 183200.0000000 0.372395E-04 +3 41700.0000000 0.195831E-03 +4 11810.0000000 0.826698E-03 +5 3853.0000000 0.300251E-02 +6 1391.0000000 0.970310E-02 +7 542.5000000 0.282337E-01 +8 224.9000000 0.732058E-01 +9 97.9300000 0.162897E+00 +10 44.3100000 0.288708E+00 +11 20.6500000 0.346829E+00 +12 9.7290000 0.206865E+00 +13 4.2280000 0.328009E-01 +14 1.9690000 -0.647736E-03 +15 0.8890000 0.145878E-02 +16 0.3964000 -0.178346E-03 S 16 - 1 1224000.0000000 -0.116958E-05 - 2 183200.0000000 -0.909110E-05 - 3 41700.0000000 -0.478499E-04 - 4 11810.0000000 -0.201962E-03 - 5 3853.0000000 -0.735837E-03 - 6 1391.0000000 -0.238746E-02 - 7 542.5000000 -0.704969E-02 - 8 224.9000000 -0.187856E-01 - 9 97.9300000 -0.446153E-01 - 10 44.3100000 -0.897741E-01 - 11 20.6500000 -0.142940E+00 - 12 9.7290000 -0.124315E+00 - 13 4.2280000 0.999648E-01 - 14 1.9690000 0.417080E+00 - 15 0.8890000 0.475123E+00 - 16 0.3964000 0.163268E+00 +1 1224000.0000000 -0.116958E-05 +2 183200.0000000 -0.909110E-05 +3 41700.0000000 -0.478499E-04 +4 11810.0000000 -0.201962E-03 +5 3853.0000000 -0.735837E-03 +6 1391.0000000 -0.238746E-02 +7 542.5000000 -0.704969E-02 +8 224.9000000 -0.187856E-01 +9 97.9300000 -0.446153E-01 +10 44.3100000 -0.897741E-01 +11 20.6500000 -0.142940E+00 +12 9.7290000 -0.124315E+00 +13 4.2280000 0.999648E-01 +14 1.9690000 0.417080E+00 +15 0.8890000 0.475123E+00 +16 0.3964000 0.163268E+00 S 16 - 1 1224000.0000000 0.175871E-06 - 2 183200.0000000 0.136594E-05 - 3 41700.0000000 0.719795E-05 - 4 11810.0000000 0.303349E-04 - 5 3853.0000000 0.110752E-03 - 6 1391.0000000 0.358596E-03 - 7 542.5000000 0.106272E-02 - 8 224.9000000 0.282687E-02 - 9 97.9300000 0.676742E-02 - 10 44.3100000 0.136480E-01 - 11 20.6500000 0.222814E-01 - 12 9.7290000 0.196011E-01 - 13 4.2280000 -0.167708E-01 - 14 1.9690000 -0.773734E-01 - 15 0.8890000 -0.113501E+00 - 16 0.3964000 -0.139130E+00 +1 1224000.0000000 0.175871E-06 +2 183200.0000000 0.136594E-05 +3 41700.0000000 0.719795E-05 +4 11810.0000000 0.303349E-04 +5 3853.0000000 0.110752E-03 +6 1391.0000000 0.358596E-03 +7 542.5000000 0.106272E-02 +8 224.9000000 0.282687E-02 +9 97.9300000 0.676742E-02 +10 44.3100000 0.136480E-01 +11 20.6500000 0.222814E-01 +12 9.7290000 0.196011E-01 +13 4.2280000 -0.167708E-01 +14 1.9690000 -0.773734E-01 +15 0.8890000 -0.113501E+00 +16 0.3964000 -0.139130E+00 S 1 - 1 0.0699300 1.0000000 +1 0.0699300 1.0000000 S 1 - 1 0.0328900 1.0000000 +1 0.0328900 1.0000000 S 1 - 1 0.0161200 1.0000000 +1 0.0161200 1.0000000 S 1 - 1 0.0050300 1.0000000 +1 0.0050300 1.0000000 P 9 - 1 413.4000000 0.908196E-03 - 2 97.9800000 0.741773E-02 - 3 31.3700000 0.357464E-01 - 4 11.6200000 0.118520E+00 - 5 4.6710000 0.261403E+00 - 6 1.9180000 0.378395E+00 - 7 0.7775000 0.334632E+00 - 8 0.3013000 0.126844E+00 - 9 0.2275000 -0.147117E-01 +1 413.4000000 0.908196E-03 +2 97.9800000 0.741773E-02 +3 31.3700000 0.357464E-01 +4 11.6200000 0.118520E+00 +5 4.6710000 0.261403E+00 +6 1.9180000 0.378395E+00 +7 0.7775000 0.334632E+00 +8 0.3013000 0.126844E+00 +9 0.2275000 -0.147117E-01 P 9 - 1 413.4000000 -0.901741E-04 - 2 97.9800000 -0.739342E-03 - 3 31.3700000 -0.357309E-02 - 4 11.6200000 -0.120142E-01 - 5 4.6710000 -0.267178E-01 - 6 1.9180000 -0.392753E-01 - 7 0.7775000 -0.376083E-01 - 8 0.3013000 -0.433228E-01 - 9 0.2275000 0.518003E-01 +1 413.4000000 -0.901741E-04 +2 97.9800000 -0.739342E-03 +3 31.3700000 -0.357309E-02 +4 11.6200000 -0.120142E-01 +5 4.6710000 -0.267178E-01 +6 1.9180000 -0.392753E-01 +7 0.7775000 -0.376083E-01 +8 0.3013000 -0.433228E-01 +9 0.2275000 0.518003E-01 P 1 - 1 0.0752700 1.0000000 +1 0.0752700 1.0000000 P 1 - 1 0.0312600 1.0000000 +1 0.0312600 1.0000000 P 1 - 1 0.0134200 1.0000000 +1 0.0134200 1.0000000 P 1 - 1 0.0077200 1.0000000 +1 0.0077200 1.0000000 D 1 - 1 0.1538000 1.0000000 +1 0.1538000 1.0000000 D 1 - 1 0.0865000 1.0000000 +1 0.0865000 1.0000000 D 1 - 1 0.0487000 1.0000000 +1 0.0487000 1.0000000 D 1 - 1 0.0210000 1.0000000 +1 0.0210000 1.0000000 F 1 - 1 0.1912000 1.0000000 +1 0.1912000 1.0000000 F 1 - 1 0.1036000 1.0000000 +1 0.1036000 1.0000000 F 1 - 1 0.0453000 1.0000000 +1 0.0453000 1.0000000 G 1 - 1 0.1722000 1.0000000 +1 0.1722000 1.0000000 MAGNESIUM S 13 - 1 327600.0000000 0.309608E-04 - 2 49050.0000000 0.240954E-03 - 3 11150.0000000 0.126660E-02 - 4 3152.0000000 0.533359E-02 - 5 1025.0000000 0.190770E-01 - 6 368.8000000 0.588058E-01 - 7 143.2000000 0.151454E+00 - 8 58.9600000 0.300716E+00 - 9 25.4000000 0.381149E+00 - 10 11.1500000 0.213584E+00 - 11 4.0040000 0.231210E-01 - 12 1.7010000 -0.230757E-02 - 13 0.7060000 0.128900E-02 +1 327600.0000000 0.309608E-04 +2 49050.0000000 0.240954E-03 +3 11150.0000000 0.126660E-02 +4 3152.0000000 0.533359E-02 +5 1025.0000000 0.190770E-01 +6 368.8000000 0.588058E-01 +7 143.2000000 0.151454E+00 +8 58.9600000 0.300716E+00 +9 25.4000000 0.381149E+00 +10 11.1500000 0.213584E+00 +11 4.0040000 0.231210E-01 +12 1.7010000 -0.230757E-02 +13 0.7060000 0.128900E-02 S 13 - 1 327600.0000000 -0.783173E-05 - 2 49050.0000000 -0.607935E-04 - 3 11150.0000000 -0.321197E-03 - 4 3152.0000000 -0.134955E-02 - 5 1025.0000000 -0.490570E-02 - 6 368.8000000 -0.153561E-01 - 7 143.2000000 -0.423409E-01 - 8 58.9600000 -0.940603E-01 - 9 25.4000000 -0.163425E+00 - 10 11.1500000 -0.124754E+00 - 11 4.0040000 0.235623E+00 - 12 1.7010000 0.577563E+00 - 13 0.7060000 0.335232E+00 +1 327600.0000000 -0.783173E-05 +2 49050.0000000 -0.607935E-04 +3 11150.0000000 -0.321197E-03 +4 3152.0000000 -0.134955E-02 +5 1025.0000000 -0.490570E-02 +6 368.8000000 -0.153561E-01 +7 143.2000000 -0.423409E-01 +8 58.9600000 -0.940603E-01 +9 25.4000000 -0.163425E+00 +10 11.1500000 -0.124754E+00 +11 4.0040000 0.235623E+00 +12 1.7010000 0.577563E+00 +13 0.7060000 0.335232E+00 S 13 - 1 327600.0000000 0.150908E-05 - 2 49050.0000000 0.117134E-04 - 3 11150.0000000 0.618980E-04 - 4 3152.0000000 0.260088E-03 - 5 1025.0000000 0.946218E-03 - 6 368.8000000 0.296595E-02 - 7 143.2000000 0.821245E-02 - 8 58.9600000 0.183977E-01 - 9 25.4000000 0.326657E-01 - 10 11.1500000 0.257315E-01 - 11 4.0040000 -0.535351E-01 - 12 1.7010000 -0.156895E+00 - 13 0.7060000 -0.206659E+00 +1 327600.0000000 0.150908E-05 +2 49050.0000000 0.117134E-04 +3 11150.0000000 0.618980E-04 +4 3152.0000000 0.260088E-03 +5 1025.0000000 0.946218E-03 +6 368.8000000 0.296595E-02 +7 143.2000000 0.821245E-02 +8 58.9600000 0.183977E-01 +9 25.4000000 0.326657E-01 +10 11.1500000 0.257315E-01 +11 4.0040000 -0.535351E-01 +12 1.7010000 -0.156895E+00 +13 0.7060000 -0.206659E+00 S 1 - 1 0.1410000 1.0000000 +1 0.1410000 1.0000000 S 1 - 1 0.0680800 1.0000000 +1 0.0680800 1.0000000 S 1 - 1 0.0306300 1.0000000 +1 0.0306300 1.0000000 S 1 - 1 0.0123900 1.0000000 +1 0.0123900 1.0000000 P 9 - 1 539.6000000 0.833969E-03 - 2 127.9000000 0.689215E-02 - 3 41.0200000 0.337874E-01 - 4 15.2500000 0.114401E+00 - 5 6.1660000 0.259514E+00 - 6 2.5610000 0.385095E+00 - 7 1.0600000 0.335373E+00 - 8 0.4176000 0.110641E+00 - 9 0.2690000 -0.121315E-01 +1 539.6000000 0.833969E-03 +2 127.9000000 0.689215E-02 +3 41.0200000 0.337874E-01 +4 15.2500000 0.114401E+00 +5 6.1660000 0.259514E+00 +6 2.5610000 0.385095E+00 +7 1.0600000 0.335373E+00 +8 0.4176000 0.110641E+00 +9 0.2690000 -0.121315E-01 P 9 - 1 539.6000000 -0.132076E-03 - 2 127.9000000 -0.109538E-02 - 3 41.0200000 -0.539495E-02 - 4 15.2500000 -0.185572E-01 - 5 6.1660000 -0.427375E-01 - 6 2.5610000 -0.647684E-01 - 7 1.0600000 -0.627818E-01 - 8 0.4176000 -0.244912E-01 - 9 0.2690000 0.104761E+00 +1 539.6000000 -0.132076E-03 +2 127.9000000 -0.109538E-02 +3 41.0200000 -0.539495E-02 +4 15.2500000 -0.185572E-01 +5 6.1660000 -0.427375E-01 +6 2.5610000 -0.647684E-01 +7 1.0600000 -0.627818E-01 +8 0.4176000 -0.244912E-01 +9 0.2690000 0.104761E+00 P 1 - 1 0.1223000 1.0000000 +1 0.1223000 1.0000000 P 1 - 1 0.0547600 1.0000000 +1 0.0547600 1.0000000 P 1 - 1 0.0238800 1.0000000 +1 0.0238800 1.0000000 P 1 - 1 0.0070600 1.0000000 +1 0.0070600 1.0000000 D 1 - 1 0.1060000 1.0000000 +1 0.3570000 1.0000000 D 1 - 1 0.1944000 1.0000000 +1 0.1944000 1.0000000 D 1 - 1 0.3570000 1.0000000 +1 0.1060000 1.0000000 D 1 - 1 0.0382000 1.0000000 +1 0.0382000 1.0000000 F 1 - 1 0.1810000 1.0000000 +1 0.3590000 1.0000000 F 1 - 1 0.3590000 1.0000000 +1 0.1810000 1.0000000 F 1 - 1 0.0700000 1.0000000 +1 0.0700000 1.0000000 G 1 - 1 0.3070000 1.0000000 +1 0.3070000 1.0000000 ALUMINUM S 13 - 1 419600.0000000 0.278219E-04 - 2 62830.0000000 0.216330E-03 - 3 14290.0000000 0.113754E-02 - 4 4038.0000000 0.479635E-02 - 5 1312.0000000 0.172389E-01 - 6 470.5000000 0.538066E-01 - 7 181.8000000 0.141326E+00 - 8 74.4600000 0.289268E+00 - 9 31.9000000 0.384825E+00 - 10 13.9600000 0.232852E+00 - 11 5.1800000 0.293330E-01 - 12 2.2650000 -0.300574E-02 - 13 0.9664000 0.166673E-02 +1 419600.0000000 0.278219E-04 +2 62830.0000000 0.216330E-03 +3 14290.0000000 0.113754E-02 +4 4038.0000000 0.479635E-02 +5 1312.0000000 0.172389E-01 +6 470.5000000 0.538066E-01 +7 181.8000000 0.141326E+00 +8 74.4600000 0.289268E+00 +9 31.9000000 0.384825E+00 +10 13.9600000 0.232852E+00 +11 5.1800000 0.293330E-01 +12 2.2650000 -0.300574E-02 +13 0.9664000 0.166673E-02 S 13 - 1 419600.0000000 -0.723754E-05 - 2 62830.0000000 -0.561733E-04 - 3 14290.0000000 -0.296528E-03 - 4 4038.0000000 -0.124913E-02 - 5 1312.0000000 -0.455101E-02 - 6 470.5000000 -0.144393E-01 - 7 181.8000000 -0.403464E-01 - 8 74.4600000 -0.922618E-01 - 9 31.9000000 -0.164510E+00 - 10 13.9600000 -0.141296E+00 - 11 5.1800000 0.195365E+00 - 12 2.2650000 0.572475E+00 - 13 0.9664000 0.374041E+00 +1 419600.0000000 -0.723754E-05 +2 62830.0000000 -0.561733E-04 +3 14290.0000000 -0.296528E-03 +4 4038.0000000 -0.124913E-02 +5 1312.0000000 -0.455101E-02 +6 470.5000000 -0.144393E-01 +7 181.8000000 -0.403464E-01 +8 74.4600000 -0.922618E-01 +9 31.9000000 -0.164510E+00 +10 13.9600000 -0.141296E+00 +11 5.1800000 0.195365E+00 +12 2.2650000 0.572475E+00 +13 0.9664000 0.374041E+00 S 13 - 1 419600.0000000 0.167150E-05 - 2 62830.0000000 0.129641E-04 - 3 14290.0000000 0.685101E-04 - 4 4038.0000000 0.288274E-03 - 5 1312.0000000 0.105276E-02 - 6 470.5000000 0.333878E-02 - 7 181.8000000 0.939217E-02 - 8 74.4600000 0.216047E-01 - 9 31.9000000 0.395873E-01 - 10 13.9600000 0.349180E-01 - 11 5.1800000 -0.528415E-01 - 12 2.2650000 -0.191878E+00 - 13 0.9664000 -0.254115E+00 +1 419600.0000000 0.167150E-05 +2 62830.0000000 0.129641E-04 +3 14290.0000000 0.685101E-04 +4 4038.0000000 0.288274E-03 +5 1312.0000000 0.105276E-02 +6 470.5000000 0.333878E-02 +7 181.8000000 0.939217E-02 +8 74.4600000 0.216047E-01 +9 31.9000000 0.395873E-01 +10 13.9600000 0.349180E-01 +11 5.1800000 -0.528415E-01 +12 2.2650000 -0.191878E+00 +13 0.9664000 -0.254115E+00 S 1 - 1 0.2447000 1.0000000 +1 0.2447000 1.0000000 S 1 - 1 0.1184000 1.0000000 +1 0.1184000 1.0000000 S 1 - 1 0.0502100 1.0000000 +1 0.0502100 1.0000000 S 1 - 1 0.0183000 1.0000000 +1 0.0183000 1.0000000 P 8 - 1 891.3000000 0.491755E-03 - 2 211.3000000 0.415843E-02 - 3 68.2800000 0.212538E-01 - 4 25.7000000 0.764058E-01 - 5 10.6300000 0.194277E+00 - 6 4.6020000 0.334428E+00 - 7 2.0150000 0.375026E+00 - 8 0.8706000 0.204041E+00 +1 891.3000000 0.491755E-03 +2 211.3000000 0.415843E-02 +3 68.2800000 0.212538E-01 +4 25.7000000 0.764058E-01 +5 10.6300000 0.194277E+00 +6 4.6020000 0.334428E+00 +7 2.0150000 0.375026E+00 +8 0.8706000 0.204041E+00 P 8 - 1 891.3000000 -0.888695E-04 - 2 211.3000000 -0.745823E-03 - 3 68.2800000 -0.387025E-02 - 4 25.7000000 -0.139350E-01 - 5 10.6300000 -0.366860E-01 - 6 4.6020000 -0.627797E-01 - 7 2.0150000 -0.789602E-01 - 8 0.8706000 -0.288589E-01 +1 891.3000000 -0.888695E-04 +2 211.3000000 -0.745823E-03 +3 68.2800000 -0.387025E-02 +4 25.7000000 -0.139350E-01 +5 10.6300000 -0.366860E-01 +6 4.6020000 -0.627797E-01 +7 2.0150000 -0.789602E-01 +8 0.8706000 -0.288589E-01 P 1 - 1 0.2972000 1.0000000 +1 0.2972000 1.0000000 P 1 - 1 0.1100000 1.0000000 +1 0.1100000 1.0000000 P 1 - 1 0.0398900 1.0000000 +1 0.0398900 1.0000000 P 1 - 1 0.0121000 1.0000000 +1 0.0121000 1.0000000 D 1 - 1 1.9700000 1.0000000 +1 1.970 1.0000000 D 1 - 1 0.4370000 1.0000000 +1 0.437 1.0000000 D 1 - 1 0.1950000 1.0000000 +1 0.195 1.0000000 D 1 - 1 0.0800000 1.0000000 +1 0.080 1.0000000 D 1 - 1 0.0274000 1.0000000 +1 0.0274000 1.0000000 F 1 - 1 0.1540000 1.0000000 +1 0.4010000 1.0000000 F 1 - 1 0.4010000 1.0000000 +1 0.1540000 1.0000000 F 1 - 1 0.0582000 1.0000000 +1 0.0582000 1.0000000 G 1 - 1 0.3570000 1.0000000 +1 0.3570000 1.0000000 SILICON S 13 - 1 513000.0000000 0.260920E-04 - 2 76820.0000000 0.202905E-03 - 3 17470.0000000 0.106715E-02 - 4 4935.0000000 0.450597E-02 - 5 1602.0000000 0.162359E-01 - 6 574.1000000 0.508913E-01 - 7 221.5000000 0.135155E+00 - 8 90.5400000 0.281292E+00 - 9 38.7400000 0.385336E+00 - 10 16.9500000 0.245651E+00 - 11 6.4520000 0.343145E-01 - 12 2.8740000 -0.334884E-02 - 13 1.2500000 0.187625E-02 +1 513000.0000000 0.260920E-04 +2 76820.0000000 0.202905E-03 +3 17470.0000000 0.106715E-02 +4 4935.0000000 0.450597E-02 +5 1602.0000000 0.162359E-01 +6 574.1000000 0.508913E-01 +7 221.5000000 0.135155E+00 +8 90.5400000 0.281292E+00 +9 38.7400000 0.385336E+00 +10 16.9500000 0.245651E+00 +11 6.4520000 0.343145E-01 +12 2.8740000 -0.334884E-02 +13 1.2500000 0.187625E-02 S 13 - 1 513000.0000000 -0.694880E-05 - 2 76820.0000000 -0.539641E-04 - 3 17470.0000000 -0.284716E-03 - 4 4935.0000000 -0.120203E-02 - 5 1602.0000000 -0.438397E-02 - 6 574.1000000 -0.139776E-01 - 7 221.5000000 -0.393516E-01 - 8 90.5400000 -0.914283E-01 - 9 38.7400000 -0.165609E+00 - 10 16.9500000 -0.152505E+00 - 11 6.4520000 0.168524E+00 - 12 2.8740000 0.569284E+00 - 13 1.2500000 0.398056E+00 +1 513000.0000000 -0.694880E-05 +2 76820.0000000 -0.539641E-04 +3 17470.0000000 -0.284716E-03 +4 4935.0000000 -0.120203E-02 +5 1602.0000000 -0.438397E-02 +6 574.1000000 -0.139776E-01 +7 221.5000000 -0.393516E-01 +8 90.5400000 -0.914283E-01 +9 38.7400000 -0.165609E+00 +10 16.9500000 -0.152505E+00 +11 6.4520000 0.168524E+00 +12 2.8740000 0.569284E+00 +13 1.2500000 0.398056E+00 S 13 - 1 513000.0000000 0.178068E-05 - 2 76820.0000000 0.138148E-04 - 3 17470.0000000 0.730005E-04 - 4 4935.0000000 0.307666E-03 - 5 1602.0000000 0.112563E-02 - 6 574.1000000 0.358435E-02 - 7 221.5000000 0.101728E-01 - 8 90.5400000 0.237520E-01 - 9 38.7400000 0.443483E-01 - 10 16.9500000 0.419041E-01 - 11 6.4520000 -0.502504E-01 - 12 2.8740000 -0.216578E+00 - 13 1.2500000 -0.286448E+00 +1 513000.0000000 0.178068E-05 +2 76820.0000000 0.138148E-04 +3 17470.0000000 0.730005E-04 +4 4935.0000000 0.307666E-03 +5 1602.0000000 0.112563E-02 +6 574.1000000 0.358435E-02 +7 221.5000000 0.101728E-01 +8 90.5400000 0.237520E-01 +9 38.7400000 0.443483E-01 +10 16.9500000 0.419041E-01 +11 6.4520000 -0.502504E-01 +12 2.8740000 -0.216578E+00 +13 1.2500000 -0.286448E+00 S 1 - 1 0.3599000 1.0000000 +1 0.3599000 1.0000000 S 1 - 1 0.1699000 1.0000000 +1 0.1699000 1.0000000 S 1 - 1 0.0706600 1.0000000 +1 0.0706600 1.0000000 S 1 - 1 0.0275000 1.0000000 +1 0.0275000 1.0000000 P 8 - 1 1122.0000000 0.448143E-03 - 2 266.0000000 0.381639E-02 - 3 85.9200000 0.198105E-01 - 4 32.3300000 0.727017E-01 - 5 13.3700000 0.189839E+00 - 6 5.8000000 0.335672E+00 - 7 2.5590000 0.379365E+00 - 8 1.1240000 0.201193E+00 +1 1122.0000000 0.448143E-03 +2 266.0000000 0.381639E-02 +3 85.9200000 0.198105E-01 +4 32.3300000 0.727017E-01 +5 13.3700000 0.189839E+00 +6 5.8000000 0.335672E+00 +7 2.5590000 0.379365E+00 +8 1.1240000 0.201193E+00 P 8 - 1 1122.0000000 -0.964883E-04 - 2 266.0000000 -0.811971E-03 - 3 85.9200000 -0.430087E-02 - 4 32.3300000 -0.157502E-01 - 5 13.3700000 -0.429541E-01 - 6 5.8000000 -0.752574E-01 - 7 2.5590000 -0.971446E-01 - 8 1.1240000 -0.227507E-01 +1 1122.0000000 -0.964883E-04 +2 266.0000000 -0.811971E-03 +3 85.9200000 -0.430087E-02 +4 32.3300000 -0.157502E-01 +5 13.3700000 -0.429541E-01 +6 5.8000000 -0.752574E-01 +7 2.5590000 -0.971446E-01 +8 1.1240000 -0.227507E-01 P 1 - 1 0.3988000 1.0000000 +1 0.3988000 1.0000000 P 1 - 1 0.1533000 1.0000000 +1 0.1533000 1.0000000 P 1 - 1 0.0572800 1.0000000 +1 0.0572800 1.0000000 P 1 - 1 0.0200000 1.0000000 +1 0.0200000 1.0000000 D 1 - 1 2.6450000 1.0000000 +1 2.645 1.0000000 D 1 - 1 0.6080000 1.0000000 +1 0.608 1.0000000 D 1 - 1 0.2720000 1.0000000 +1 0.272 1.0000000 D 1 - 1 0.1130000 1.0000000 +1 0.113 1.0000000 D 1 - 1 0.0414000 1.0000000 +1 0.0414000 1.0000000 F 1 - 1 0.2120000 1.0000000 +1 0.5410000 1.0000000 F 1 - 1 0.5410000 1.0000000 +1 0.2120000 1.0000000 F 1 - 1 0.0846000 1.0000000 +1 0.0846000 1.0000000 G 1 - 1 0.4610000 1.0000000 +1 0.4610000 1.0000000 PHOSPHORUS S 13 - 1 615200.0000000 0.247450E-04 - 2 92120.0000000 0.192465E-03 - 3 20950.0000000 0.101202E-02 - 4 5920.0000000 0.427261E-02 - 5 1922.0000000 0.154161E-01 - 6 688.0000000 0.485976E-01 - 7 265.0000000 0.130060E+00 - 8 108.2000000 0.274514E+00 - 9 46.2200000 0.385402E+00 - 10 20.2300000 0.255934E+00 - 11 7.8590000 0.391237E-01 - 12 3.5470000 -0.368010E-02 - 13 1.5640000 0.208211E-02 +1 615200.0000000 0.247450E-04 +2 92120.0000000 0.192465E-03 +3 20950.0000000 0.101202E-02 +4 5920.0000000 0.427261E-02 +5 1922.0000000 0.154161E-01 +6 688.0000000 0.485976E-01 +7 265.0000000 0.130060E+00 +8 108.2000000 0.274514E+00 +9 46.2200000 0.385402E+00 +10 20.2300000 0.255934E+00 +11 7.8590000 0.391237E-01 +12 3.5470000 -0.368010E-02 +13 1.5640000 0.208211E-02 S 13 - 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1 0.2940000 1.0000000 +1 0.2940000 1.0000000 G 1 - 1 1.0070000 1.0000000 - - +1 1.0070000 1.0000000 +$END \ No newline at end of file diff --git a/data/basis/jun-cc-pv_t+d_z b/data/basis/jun-cc-pv_t+d_z index 99913ad2..5137a62a 100644 --- a/data/basis/jun-cc-pv_t+d_z +++ b/data/basis/jun-cc-pv_t+d_z @@ -1,1049 +1,1062 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: jun-cc-pV(T+d)Z +! Description: jun-cc-pV(T+d)Z basis of Papajak/Truhlar +! Role: orbital +! Version: 0 (Data from the Original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 +1 33.8700000 0.0060680 +2 5.0950000 0.0453080 +3 1.1590000 0.2028220 S 1 - 1 0.3258000 1.0000000 +1 0.3258000 1.0000000 S 1 - 1 0.1027000 1.0000000 +1 0.1027000 1.0000000 P 1 - 1 1.4070000 1.0000000 +1 1.4070000 1.0000000 P 1 - 1 0.3880000 1.0000000 +1 0.3880000 1.0000000 D 1 - 1 1.0570000 1.0000000 +1 1.0570000 1.0000000 HELIUM S 4 - 1 234.0000000 0.0025870 - 2 35.1600000 0.0195330 - 3 7.9890000 0.0909980 - 4 2.2120000 0.2720500 +1 234.0000000 0.0025870 +2 35.1600000 0.0195330 +3 7.9890000 0.0909980 +4 2.2120000 0.2720500 S 1 - 1 0.6669000 1.0000000 +1 0.6669000 1.0000000 S 1 - 1 0.2089000 1.0000000 +1 0.2089000 1.0000000 P 1 - 1 3.0440000 1.0000000 +1 3.0440000 1.0000000 P 1 - 1 0.7580000 1.0000000 +1 0.7580000 1.0000000 D 1 - 1 1.9650000 1.0000000 +1 1.9650000 1.0000000 LITHIUM S 9 - 1 5988.0000000 0.0001330 - 2 898.9000000 0.0010250 - 3 205.9000000 0.0052720 - 4 59.2400000 0.0209290 - 5 19.8700000 0.0663400 - 6 7.4060000 0.1657750 - 7 2.9300000 0.3150380 - 8 1.1890000 0.3935230 - 9 0.4798000 0.1908700 +1 5988.0000000 0.0001330 +2 898.9000000 0.0010250 +3 205.9000000 0.0052720 +4 59.2400000 0.0209290 +5 19.8700000 0.0663400 +6 7.4060000 0.1657750 +7 2.9300000 0.3150380 +8 1.1890000 0.3935230 +9 0.4798000 0.1908700 S 9 - 1 5988.0000000 -0.0000210 - 2 898.9000000 -0.0001610 - 3 205.9000000 -0.0008200 - 4 59.2400000 -0.0033260 - 5 19.8700000 -0.0105190 - 6 7.4060000 -0.0280970 - 7 2.9300000 -0.0559360 - 8 1.1890000 -0.0992370 - 9 0.4798000 -0.1121890 +1 5988.0000000 -0.0000210 +2 898.9000000 -0.0001610 +3 205.9000000 -0.0008200 +4 59.2400000 -0.0033260 +5 19.8700000 -0.0105190 +6 7.4060000 -0.0280970 +7 2.9300000 -0.0559360 +8 1.1890000 -0.0992370 +9 0.4798000 -0.1121890 S 1 - 1 0.0750900 1.0000000 +1 0.0750900 1.0000000 S 1 - 1 0.0283200 1.0000000 +1 0.0283200 1.0000000 S 1 - 1 0.0076000 1.0000000 +1 0.0076000 1.0000000 P 3 - 1 3.2660000 0.0086300 - 2 0.6511000 0.0475380 - 3 0.1696000 0.2097720 +1 3.2660000 0.0086300 +2 0.6511000 0.0475380 +3 0.1696000 0.2097720 P 1 - 1 0.0557800 1.0000000 +1 0.0557800 1.0000000 P 1 - 1 0.0205000 1.0000000 +1 0.0205000 1.0000000 P 1 - 1 0.0091000 1.0000000 +1 0.0091000 1.0000000 D 1 - 1 0.1874000 1.0000000 +1 0.1874000 1.0000000 D 1 - 1 0.0801000 1.0000000 +1 0.0801000 1.0000000 D 1 - 1 0.0371000 1.0000000 +1 0.0371000 1.0000000 F 1 - 1 0.1829000 1.0000000 +1 0.1829000 1.0000000 BERYLLIUM S 9 - 1 6863.0000000 0.0002360 - 2 1030.0000000 0.0018260 - 3 234.7000000 0.0094520 - 4 66.5600000 0.0379570 - 5 21.6900000 0.1199650 - 6 7.7340000 0.2821620 - 7 2.9160000 0.4274040 - 8 1.1300000 0.2662780 - 9 0.1101000 -0.0072750 +1 6863.0000000 0.0002360 +2 1030.0000000 0.0018260 +3 234.7000000 0.0094520 +4 66.5600000 0.0379570 +5 21.6900000 0.1199650 +6 7.7340000 0.2821620 +7 2.9160000 0.4274040 +8 1.1300000 0.2662780 +9 0.1101000 -0.0072750 S 9 - 1 6863.0000000 -0.0000430 - 2 1030.0000000 -0.0003330 - 3 234.7000000 -0.0017360 - 4 66.5600000 -0.0070120 - 5 21.6900000 -0.0231260 - 6 7.7340000 -0.0581380 - 7 2.9160000 -0.1145560 - 8 1.1300000 -0.1359080 - 9 0.1101000 0.5774410 +1 6863.0000000 -0.0000430 +2 1030.0000000 -0.0003330 +3 234.7000000 -0.0017360 +4 66.5600000 -0.0070120 +5 21.6900000 -0.0231260 +6 7.7340000 -0.0581380 +7 2.9160000 -0.1145560 +8 1.1300000 -0.1359080 +9 0.1101000 0.5774410 S 1 - 1 0.2577000 1.0000000 +1 0.2577000 1.0000000 S 1 - 1 0.0440900 1.0000000 +1 0.0440900 1.0000000 S 1 - 1 0.0150300 1.0000000 +1 0.0150300 1.0000000 P 3 - 1 7.4360000 0.0107360 - 2 1.5770000 0.0628540 - 3 0.4352000 0.2481800 +1 7.4360000 0.0107360 +2 1.5770000 0.0628540 +3 0.4352000 0.2481800 P 1 - 1 0.1438000 1.0000000 +1 0.1438000 1.0000000 P 1 - 1 0.0499400 1.0000000 +1 0.0499400 1.0000000 P 1 - 1 0.0070600 1.0000000 +1 0.0070600 1.0000000 D 1 - 1 0.3480000 1.0000000 +1 0.3480000 1.0000000 D 1 - 1 0.1803000 1.0000000 +1 0.1803000 1.0000000 D 1 - 1 0.0654000 1.0000000 +1 0.0654000 1.0000000 F 1 - 1 0.3250000 1.0000000 +1 0.3250000 1.0000000 BORON S 8 - 1 5473.0000000 0.0005550 - 2 820.9000000 0.0042910 - 3 186.8000000 0.0219490 - 4 52.8300000 0.0844410 - 5 17.0800000 0.2385570 - 6 5.9990000 0.4350720 - 7 2.2080000 0.3419550 - 8 0.2415000 -0.0095450 +1 5473.0000000 0.0005550 +2 820.9000000 0.0042910 +3 186.8000000 0.0219490 +4 52.8300000 0.0844410 +5 17.0800000 0.2385570 +6 5.9990000 0.4350720 +7 2.2080000 0.3419550 +8 0.2415000 -0.0095450 S 8 - 1 5473.0000000 -0.0001120 - 2 820.9000000 -0.0008680 - 3 186.8000000 -0.0044840 - 4 52.8300000 -0.0176830 - 5 17.0800000 -0.0536390 - 6 5.9990000 -0.1190050 - 7 2.2080000 -0.1658240 - 8 0.2415000 0.5959810 +1 5473.0000000 -0.0001120 +2 820.9000000 -0.0008680 +3 186.8000000 -0.0044840 +4 52.8300000 -0.0176830 +5 17.0800000 -0.0536390 +6 5.9990000 -0.1190050 +7 2.2080000 -0.1658240 +8 0.2415000 0.5959810 S 1 - 1 0.5879000 1.0000000 +1 0.5879000 1.0000000 S 1 - 1 0.0861000 1.0000000 +1 0.0861000 1.0000000 S 1 - 1 0.0291400 1.0000000 +1 0.0291400 1.0000000 P 3 - 1 12.0500000 0.0131180 - 2 2.6130000 0.0798960 - 3 0.7475000 0.2772750 +1 12.0500000 0.0131180 +2 2.6130000 0.0798960 +3 0.7475000 0.2772750 P 1 - 1 0.2385000 1.0000000 +1 0.2385000 1.0000000 P 1 - 1 0.0769800 1.0000000 +1 0.0769800 1.0000000 P 1 - 1 0.0209600 1.0000000 +1 0.0209600 1.0000000 D 1 - 1 0.6610000 1.0000000 +1 0.6610000 1.0000000 D 1 - 1 0.1990000 1.0000000 +1 0.1990000 1.0000000 D 1 - 1 0.0604000 1.0000000 +1 0.0604000 1.0000000 F 1 - 1 0.4900000 1.0000000 +1 0.4900000 1.0000000 CARBON S 8 - 1 8236.0000000 0.0005310 - 2 1235.0000000 0.0041080 - 3 280.8000000 0.0210870 - 4 79.2700000 0.0818530 - 5 25.5900000 0.2348170 - 6 8.9970000 0.4344010 - 7 3.3190000 0.3461290 - 8 0.3643000 -0.0089830 +1 8236.0000000 0.0005310 +2 1235.0000000 0.0041080 +3 280.8000000 0.0210870 +4 79.2700000 0.0818530 +5 25.5900000 0.2348170 +6 8.9970000 0.4344010 +7 3.3190000 0.3461290 +8 0.3643000 -0.0089830 S 8 - 1 8236.0000000 -0.0001130 - 2 1235.0000000 -0.0008780 - 3 280.8000000 -0.0045400 - 4 79.2700000 -0.0181330 - 5 25.5900000 -0.0557600 - 6 8.9970000 -0.1268950 - 7 3.3190000 -0.1703520 - 8 0.3643000 0.5986840 +1 8236.0000000 -0.0001130 +2 1235.0000000 -0.0008780 +3 280.8000000 -0.0045400 +4 79.2700000 -0.0181330 +5 25.5900000 -0.0557600 +6 8.9970000 -0.1268950 +7 3.3190000 -0.1703520 +8 0.3643000 0.5986840 S 1 - 1 0.9059000 1.0000000 +1 0.9059000 1.0000000 S 1 - 1 0.1285000 1.0000000 +1 0.1285000 1.0000000 S 1 - 1 0.0440200 1.0000000 +1 0.0440200 1.0000000 P 3 - 1 18.7100000 0.0140310 - 2 4.1330000 0.0868660 - 3 1.2000000 0.2902160 +1 18.7100000 0.0140310 +2 4.1330000 0.0868660 +3 1.2000000 0.2902160 P 1 - 1 0.3827000 1.0000000 +1 0.3827000 1.0000000 P 1 - 1 0.1209000 1.0000000 +1 0.1209000 1.0000000 P 1 - 1 0.0356900 1.0000000 +1 0.0356900 1.0000000 D 1 - 1 1.0970000 1.0000000 +1 1.0970000 1.0000000 D 1 - 1 0.3180000 1.0000000 +1 0.3180000 1.0000000 D 1 - 1 0.1000000 1.0000000 +1 0.1000000 1.0000000 F 1 - 1 0.7610000 1.0000000 +1 0.7610000 1.0000000 NITROGEN S 8 - 1 11420.0000000 0.0005230 - 2 1712.0000000 0.0040450 - 3 389.3000000 0.0207750 - 4 110.0000000 0.0807270 - 5 35.5700000 0.2330740 - 6 12.5400000 0.4335010 - 7 4.6440000 0.3474720 - 8 0.5118000 -0.0085080 +1 11420.0000000 0.0005230 +2 1712.0000000 0.0040450 +3 389.3000000 0.0207750 +4 110.0000000 0.0807270 +5 35.5700000 0.2330740 +6 12.5400000 0.4335010 +7 4.6440000 0.3474720 +8 0.5118000 -0.0085080 S 8 - 1 11420.0000000 -0.0001150 - 2 1712.0000000 -0.0008950 - 3 389.3000000 -0.0046240 - 4 110.0000000 -0.0185280 - 5 35.5700000 -0.0573390 - 6 12.5400000 -0.1320760 - 7 4.6440000 -0.1725100 - 8 0.5118000 0.5999440 +1 11420.0000000 -0.0001150 +2 1712.0000000 -0.0008950 +3 389.3000000 -0.0046240 +4 110.0000000 -0.0185280 +5 35.5700000 -0.0573390 +6 12.5400000 -0.1320760 +7 4.6440000 -0.1725100 +8 0.5118000 0.5999440 S 1 - 1 1.2930000 1.0000000 +1 1.2930000 1.0000000 S 1 - 1 0.1787000 1.0000000 +1 0.1787000 1.0000000 S 1 - 1 0.0576000 1.0000000 +1 0.0576000 1.0000000 P 3 - 1 26.6300000 0.0146700 - 2 5.9480000 0.0917640 - 3 1.7420000 0.2986830 +1 26.6300000 0.0146700 +2 5.9480000 0.0917640 +3 1.7420000 0.2986830 P 1 - 1 0.5550000 1.0000000 +1 0.5550000 1.0000000 P 1 - 1 0.1725000 1.0000000 +1 0.1725000 1.0000000 P 1 - 1 0.0491000 1.0000000 +1 0.0491000 1.0000000 D 1 - 1 1.6540000 1.0000000 +1 1.6540000 1.0000000 D 1 - 1 0.4690000 1.0000000 +1 0.4690000 1.0000000 D 1 - 1 0.1510000 1.0000000 +1 0.1510000 1.0000000 F 1 - 1 1.0930000 1.0000000 +1 1.0930000 1.0000000 OXYGEN S 8 - 1 15330.0000000 0.0005080 - 2 2299.0000000 0.0039290 - 3 522.4000000 0.0202430 - 4 147.3000000 0.0791810 - 5 47.5500000 0.2306870 - 6 16.7600000 0.4331180 - 7 6.2070000 0.3502600 - 8 0.6882000 -0.0081540 +1 15330.0000000 0.0005080 +2 2299.0000000 0.0039290 +3 522.4000000 0.0202430 +4 147.3000000 0.0791810 +5 47.5500000 0.2306870 +6 16.7600000 0.4331180 +7 6.2070000 0.3502600 +8 0.6882000 -0.0081540 S 8 - 1 15330.0000000 -0.0001150 - 2 2299.0000000 -0.0008950 - 3 522.4000000 -0.0046360 - 4 147.3000000 -0.0187240 - 5 47.5500000 -0.0584630 - 6 16.7600000 -0.1364630 - 7 6.2070000 -0.1757400 - 8 0.6882000 0.6034180 +1 15330.0000000 -0.0001150 +2 2299.0000000 -0.0008950 +3 522.4000000 -0.0046360 +4 147.3000000 -0.0187240 +5 47.5500000 -0.0584630 +6 16.7600000 -0.1364630 +7 6.2070000 -0.1757400 +8 0.6882000 0.6034180 S 1 - 1 1.7520000 1.0000000 +1 1.7520000 1.0000000 S 1 - 1 0.2384000 1.0000000 +1 0.2384000 1.0000000 S 1 - 1 0.0737600 1.0000000 +1 0.0737600 1.0000000 P 3 - 1 34.4600000 0.0159280 - 2 7.7490000 0.0997400 - 3 2.2800000 0.3104920 +1 34.4600000 0.0159280 +2 7.7490000 0.0997400 +3 2.2800000 0.3104920 P 1 - 1 0.7156000 1.0000000 +1 0.7156000 1.0000000 P 1 - 1 0.2140000 1.0000000 +1 0.2140000 1.0000000 P 1 - 1 0.0597400 1.0000000 +1 0.0597400 1.0000000 D 1 - 1 2.3140000 1.0000000 +1 2.3140000 1.0000000 D 1 - 1 0.6450000 1.0000000 +1 0.6450000 1.0000000 D 1 - 1 0.2140000 1.0000000 +1 0.2140000 1.0000000 F 1 - 1 1.4280000 1.0000000 +1 1.4280000 1.0000000 FLUORINE S 8 - 1 19500.0000000 0.0005070 - 2 2923.0000000 0.0039230 - 3 664.5000000 0.0202000 - 4 187.5000000 0.0790100 - 5 60.6200000 0.2304390 - 6 21.4200000 0.4328720 - 7 7.9500000 0.3499640 - 8 0.8815000 -0.0078920 +1 19500.0000000 0.0005070 +2 2923.0000000 0.0039230 +3 664.5000000 0.0202000 +4 187.5000000 0.0790100 +5 60.6200000 0.2304390 +6 21.4200000 0.4328720 +7 7.9500000 0.3499640 +8 0.8815000 -0.0078920 S 8 - 1 19500.0000000 -0.0001170 - 2 2923.0000000 -0.0009120 - 3 664.5000000 -0.0047170 - 4 187.5000000 -0.0190860 - 5 60.6200000 -0.0596550 - 6 21.4200000 -0.1400100 - 7 7.9500000 -0.1767820 - 8 0.8815000 0.6050430 +1 19500.0000000 -0.0001170 +2 2923.0000000 -0.0009120 +3 664.5000000 -0.0047170 +4 187.5000000 -0.0190860 +5 60.6200000 -0.0596550 +6 21.4200000 -0.1400100 +7 7.9500000 -0.1767820 +8 0.8815000 0.6050430 S 1 - 1 2.2570000 1.0000000 +1 2.2570000 1.0000000 S 1 - 1 0.3041000 1.0000000 +1 0.3041000 1.0000000 S 1 - 1 0.0915800 1.0000000 +1 0.0915800 1.0000000 P 3 - 1 43.8800000 0.0166650 - 2 9.9260000 0.1044720 - 3 2.9300000 0.3172600 +1 43.8800000 0.0166650 +2 9.9260000 0.1044720 +3 2.9300000 0.3172600 P 1 - 1 0.9132000 1.0000000 +1 0.9132000 1.0000000 P 1 - 1 0.2672000 1.0000000 +1 0.2672000 1.0000000 P 1 - 1 0.0736100 1.0000000 +1 0.0736100 1.0000000 D 1 - 1 3.1070000 1.0000000 +1 3.1070000 1.0000000 D 1 - 1 0.8550000 1.0000000 +1 0.8550000 1.0000000 D 1 - 1 0.2920000 1.0000000 +1 0.2920000 1.0000000 F 1 - 1 1.9170000 1.0000000 +1 1.9170000 1.0000000 NEON S 8 - 1 24350.0000000 0.0005020 - 2 3650.0000000 0.0038810 - 3 829.6000000 0.0199970 - 4 234.0000000 0.0784180 - 5 75.6100000 0.2296760 - 6 26.7300000 0.4327220 - 7 9.9270000 0.3506420 - 8 1.1020000 -0.0076450 +1 24350.0000000 0.0005020 +2 3650.0000000 0.0038810 +3 829.6000000 0.0199970 +4 234.0000000 0.0784180 +5 75.6100000 0.2296760 +6 26.7300000 0.4327220 +7 9.9270000 0.3506420 +8 1.1020000 -0.0076450 S 8 - 1 24350.0000000 -0.0001180 - 2 3650.0000000 -0.0009150 - 3 829.6000000 -0.0047370 - 4 234.0000000 -0.0192330 - 5 75.6100000 -0.0603690 - 6 26.7300000 -0.1425080 - 7 9.9270000 -0.1777100 - 8 1.1020000 0.6058360 +1 24350.0000000 -0.0001180 +2 3650.0000000 -0.0009150 +3 829.6000000 -0.0047370 +4 234.0000000 -0.0192330 +5 75.6100000 -0.0603690 +6 26.7300000 -0.1425080 +7 9.9270000 -0.1777100 +8 1.1020000 0.6058360 S 1 - 1 2.8360000 1.0000000 +1 2.8360000 1.0000000 S 1 - 1 0.3782000 1.0000000 +1 0.3782000 1.0000000 S 1 - 1 0.1133000 1.0000000 +1 0.1133000 1.0000000 P 3 - 1 54.7000000 0.0171510 - 2 12.4300000 0.1076560 - 3 3.6790000 0.3216810 +1 54.7000000 0.0171510 +2 12.4300000 0.1076560 +3 3.6790000 0.3216810 P 1 - 1 1.1430000 1.0000000 +1 1.1430000 1.0000000 P 1 - 1 0.3300000 1.0000000 +1 0.3300000 1.0000000 P 1 - 1 0.0917500 1.0000000 +1 0.0917500 1.0000000 D 1 - 1 4.0140000 1.0000000 +1 4.0140000 1.0000000 D 1 - 1 1.0960000 1.0000000 +1 1.0960000 1.0000000 D 1 - 1 0.3860000 1.0000000 +1 0.3860000 1.0000000 F 1 - 1 2.5440000 1.0000000 +1 2.5440000 1.0000000 SODIUM S 14 - 1 423000.0000000 0.180618E-04 - 2 63340.0000000 0.140430E-03 - 3 14410.0000000 0.738438E-03 - 4 4077.0000000 0.311182E-02 - 5 1328.0000000 0.112081E-01 - 6 478.6000000 0.352828E-01 - 7 186.2000000 0.959897E-01 - 8 76.9200000 0.213735E+00 - 9 33.3200000 0.348688E+00 - 10 15.0000000 0.324566E+00 - 11 6.8690000 0.112633E+00 - 12 2.6830000 0.706797E-02 - 13 1.1090000 0.598010E-03 - 14 0.0601500 -0.530870E-05 +1 423000.0000000 0.180618E-04 +2 63340.0000000 0.140430E-03 +3 14410.0000000 0.738438E-03 +4 4077.0000000 0.311182E-02 +5 1328.0000000 0.112081E-01 +6 478.6000000 0.352828E-01 +7 186.2000000 0.959897E-01 +8 76.9200000 0.213735E+00 +9 33.3200000 0.348688E+00 +10 15.0000000 0.324566E+00 +11 6.8690000 0.112633E+00 +12 2.6830000 0.706797E-02 +13 1.1090000 0.598010E-03 +14 0.0601500 -0.530870E-05 S 14 - 1 423000.0000000 -0.440653E-05 - 2 63340.0000000 -0.343443E-04 - 3 14410.0000000 -0.180114E-03 - 4 4077.0000000 -0.763900E-03 - 5 1328.0000000 -0.275248E-02 - 6 478.6000000 -0.886016E-02 - 7 186.2000000 -0.247939E-01 - 8 76.9200000 -0.605995E-01 - 9 33.3200000 -0.116446E+00 - 10 15.0000000 -0.162437E+00 - 11 6.8690000 -0.438891E-01 - 12 2.6830000 0.337917E+00 - 13 1.1090000 0.561347E+00 - 14 0.0601500 0.406754E-02 +1 423000.0000000 -0.440653E-05 +2 63340.0000000 -0.343443E-04 +3 14410.0000000 -0.180114E-03 +4 4077.0000000 -0.763900E-03 +5 1328.0000000 -0.275248E-02 +6 478.6000000 -0.886016E-02 +7 186.2000000 -0.247939E-01 +8 76.9200000 -0.605995E-01 +9 33.3200000 -0.116446E+00 +10 15.0000000 -0.162437E+00 +11 6.8690000 -0.438891E-01 +12 2.6830000 0.337917E+00 +13 1.1090000 0.561347E+00 +14 0.0601500 0.406754E-02 S 14 - 1 423000.0000000 0.663019E-06 - 2 63340.0000000 0.515769E-05 - 3 14410.0000000 0.271250E-04 - 4 4077.0000000 0.114635E-03 - 5 1328.0000000 0.415118E-03 - 6 478.6000000 0.132978E-02 - 7 186.2000000 0.375595E-02 - 8 76.9200000 0.914025E-02 - 9 33.3200000 0.179859E-01 - 10 15.0000000 0.251477E-01 - 11 6.8690000 0.763522E-02 - 12 2.6830000 -0.614589E-01 - 13 1.1090000 -0.115721E+00 - 14 0.0601500 0.626406E+00 +1 423000.0000000 0.663019E-06 +2 63340.0000000 0.515769E-05 +3 14410.0000000 0.271250E-04 +4 4077.0000000 0.114635E-03 +5 1328.0000000 0.415118E-03 +6 478.6000000 0.132978E-02 +7 186.2000000 0.375595E-02 +8 76.9200000 0.914025E-02 +9 33.3200000 0.179859E-01 +10 15.0000000 0.251477E-01 +11 6.8690000 0.763522E-02 +12 2.6830000 -0.614589E-01 +13 1.1090000 -0.115721E+00 +14 0.0601500 0.626406E+00 S 1 - 1 0.4540000 1.0000000 +1 0.4540000 1.0000000 S 1 - 1 0.0238200 1.0000000 +1 0.0238200 1.0000000 S 1 - 1 0.0066500 1.0000000 +1 0.0066500 1.0000000 P 8 - 1 243.3000000 0.224392E-02 - 2 57.3900000 0.173997E-01 - 3 18.1000000 0.774125E-01 - 4 6.5750000 0.219102E+00 - 5 2.5210000 0.378522E+00 - 6 0.9607000 0.394902E+00 - 7 0.3512000 0.160424E+00 - 8 0.0982700 0.233311E-02 +1 243.3000000 0.224392E-02 +2 57.3900000 0.173997E-01 +3 18.1000000 0.774125E-01 +4 6.5750000 0.219102E+00 +5 2.5210000 0.378522E+00 +6 0.9607000 0.394902E+00 +7 0.3512000 0.160424E+00 +8 0.0982700 0.233311E-02 P 8 - 1 243.3000000 -0.222401E-03 - 2 57.3900000 -0.174277E-02 - 3 18.1000000 -0.775456E-02 - 4 6.5750000 -0.225187E-01 - 5 2.5210000 -0.384330E-01 - 6 0.9607000 -0.450177E-01 - 7 0.3512000 -0.192132E-01 - 8 0.0982700 0.182697E+00 +1 243.3000000 -0.222401E-03 +2 57.3900000 -0.174277E-02 +3 18.1000000 -0.775456E-02 +4 6.5750000 -0.225187E-01 +5 2.5210000 -0.384330E-01 +6 0.9607000 -0.450177E-01 +7 0.3512000 -0.192132E-01 +8 0.0982700 0.182697E+00 P 1 - 1 0.0373400 1.0000000 +1 0.0373400 1.0000000 P 1 - 1 0.0150000 1.0000000 +1 0.0150000 1.0000000 P 1 - 1 0.0070000 1.0000000 +1 0.0070000 1.0000000 D 1 - 1 0.1367000 1.0000000 +1 0.1367000 1.0000000 D 1 - 1 0.0636000 1.0000000 +1 0.0636000 1.0000000 D 1 - 1 0.0223000 1.0000000 +1 0.0223000 1.0000000 F 1 - 1 0.1397000 1.0000000 +1 0.1397000 1.0000000 MAGNESIUM S 13 - 1 164900.0000000 0.729929E-04 - 2 24710.0000000 0.566652E-03 - 3 5628.0000000 0.296269E-02 - 4 1596.0000000 0.122962E-01 - 5 521.0000000 0.427324E-01 - 6 188.0000000 0.123013E+00 - 7 73.0100000 0.274832E+00 - 8 29.9000000 0.401818E+00 - 9 12.5400000 0.264697E+00 - 10 4.3060000 0.332612E-01 - 11 1.8260000 -0.441335E-02 - 12 0.7417000 0.206024E-02 - 13 0.0761200 0.708195E-03 +1 164900.0000000 0.729929E-04 +2 24710.0000000 0.566652E-03 +3 5628.0000000 0.296269E-02 +4 1596.0000000 0.122962E-01 +5 521.0000000 0.427324E-01 +6 188.0000000 0.123013E+00 +7 73.0100000 0.274832E+00 +8 29.9000000 0.401818E+00 +9 12.5400000 0.264697E+00 +10 4.3060000 0.332612E-01 +11 1.8260000 -0.441335E-02 +12 0.7417000 0.206024E-02 +13 0.0761200 0.708195E-03 S 13 - 1 164900.0000000 -0.184248E-04 - 2 24710.0000000 -0.143500E-03 - 3 5628.0000000 -0.748710E-03 - 4 1596.0000000 -0.314407E-02 - 5 521.0000000 -0.110481E-01 - 6 188.0000000 -0.336058E-01 - 7 73.0100000 -0.825946E-01 - 8 29.9000000 -0.159314E+00 - 9 12.5400000 -0.152888E+00 - 10 4.3060000 0.190849E+00 - 11 1.8260000 0.579964E+00 - 12 0.7417000 0.372029E+00 - 13 0.0761200 -0.119344E-01 +1 164900.0000000 -0.184248E-04 +2 24710.0000000 -0.143500E-03 +3 5628.0000000 -0.748710E-03 +4 1596.0000000 -0.314407E-02 +5 521.0000000 -0.110481E-01 +6 188.0000000 -0.336058E-01 +7 73.0100000 -0.825946E-01 +8 29.9000000 -0.159314E+00 +9 12.5400000 -0.152888E+00 +10 4.3060000 0.190849E+00 +11 1.8260000 0.579964E+00 +12 0.7417000 0.372029E+00 +13 0.0761200 -0.119344E-01 S 13 - 1 164900.0000000 0.355176E-05 - 2 24710.0000000 0.276420E-04 - 3 5628.0000000 0.144404E-03 - 4 1596.0000000 0.605744E-03 - 5 521.0000000 0.213527E-02 - 6 188.0000000 0.649934E-02 - 7 73.0100000 0.161446E-01 - 8 29.9000000 0.315766E-01 - 9 12.5400000 0.316374E-01 - 10 4.3060000 -0.439140E-01 - 11 1.8260000 -0.151093E+00 - 12 0.7417000 -0.217668E+00 - 13 0.0761200 0.547245E+00 +1 164900.0000000 0.355176E-05 +2 24710.0000000 0.276420E-04 +3 5628.0000000 0.144404E-03 +4 1596.0000000 0.605744E-03 +5 521.0000000 0.213527E-02 +6 188.0000000 0.649934E-02 +7 73.0100000 0.161446E-01 +8 29.9000000 0.315766E-01 +9 12.5400000 0.316374E-01 +10 4.3060000 -0.439140E-01 +11 1.8260000 -0.151093E+00 +12 0.7417000 -0.217668E+00 +13 0.0761200 0.547245E+00 S 1 - 1 0.1457000 1.0000000 +1 0.1457000 1.0000000 S 1 - 1 0.0331000 1.0000000 +1 0.0331000 1.0000000 S 1 - 1 0.0129000 1.0000000 +1 0.0129000 1.0000000 P 8 - 1 316.9000000 0.207532E-02 - 2 74.8600000 0.162869E-01 - 3 23.7200000 0.738697E-01 - 4 8.6690000 0.214297E+00 - 5 3.3630000 0.382154E+00 - 6 1.3100000 0.398178E+00 - 7 0.4911000 0.152878E+00 - 8 0.2364000 -0.437540E-02 +1 316.9000000 0.207532E-02 +2 74.8600000 0.162869E-01 +3 23.7200000 0.738697E-01 +4 8.6690000 0.214297E+00 +5 3.3630000 0.382154E+00 +6 1.3100000 0.398178E+00 +7 0.4911000 0.152878E+00 +8 0.2364000 -0.437540E-02 P 8 - 1 316.9000000 -0.329727E-03 - 2 74.8600000 -0.258754E-02 - 3 23.7200000 -0.119120E-01 - 4 8.6690000 -0.350227E-01 - 5 3.3630000 -0.639968E-01 - 6 1.3100000 -0.704436E-01 - 7 0.4911000 -0.375836E-01 - 8 0.2364000 0.177043E+00 +1 316.9000000 -0.329727E-03 +2 74.8600000 -0.258754E-02 +3 23.7200000 -0.119120E-01 +4 8.6690000 -0.350227E-01 +5 3.3630000 -0.639968E-01 +6 1.3100000 -0.704436E-01 +7 0.4911000 -0.375836E-01 +8 0.2364000 0.177043E+00 P 1 - 1 0.0873300 1.0000000 +1 0.0873300 1.0000000 P 1 - 1 0.0323700 1.0000000 +1 0.0323700 1.0000000 P 1 - 1 0.0074500 1.0000000 +1 0.0074500 1.0000000 D 1 - 1 0.1260000 1.0000000 +1 0.2940000 1.0000000 D 1 - 1 0.2940000 1.0000000 +1 0.1260000 1.0000000 D 1 - 1 0.0468000 1.0000000 +1 0.0468000 1.0000000 F 1 - 1 0.2520000 1.0000000 +1 0.2520000 1.0000000 ALUMINUM S 13 - 1 205500.0000000 0.678836E-04 - 2 30780.0000000 0.527149E-03 - 3 7006.0000000 0.276203E-02 - 4 1985.0000000 0.114728E-01 - 5 649.1000000 0.398188E-01 - 6 235.0000000 0.115040E+00 - 7 91.6200000 0.260887E+00 - 8 37.6700000 0.396386E+00 - 9 15.9100000 0.284597E+00 - 10 5.8500000 0.444583E-01 - 11 2.5420000 -0.489838E-02 - 12 1.0570000 0.261253E-02 - 13 0.1455000 0.722068E-03 +1 205500.0000000 0.678836E-04 +2 30780.0000000 0.527149E-03 +3 7006.0000000 0.276203E-02 +4 1985.0000000 0.114728E-01 +5 649.1000000 0.398188E-01 +6 235.0000000 0.115040E+00 +7 91.6200000 0.260887E+00 +8 37.6700000 0.396386E+00 +9 15.9100000 0.284597E+00 +10 5.8500000 0.444583E-01 +11 2.5420000 -0.489838E-02 +12 1.0570000 0.261253E-02 +13 0.1455000 0.722068E-03 S 13 - 1 205500.0000000 -0.176377E-04 - 2 30780.0000000 -0.137195E-03 - 3 7006.0000000 -0.718910E-03 - 4 1985.0000000 -0.301146E-02 - 5 649.1000000 -0.106014E-01 - 6 235.0000000 -0.321345E-01 - 7 91.6200000 -0.803156E-01 - 8 37.6700000 -0.156794E+00 - 9 15.9100000 -0.168376E+00 - 10 5.8500000 0.126879E+00 - 11 2.5420000 0.561494E+00 - 12 1.0570000 0.436613E+00 - 13 0.1455000 -0.114563E-01 +1 205500.0000000 -0.176377E-04 +2 30780.0000000 -0.137195E-03 +3 7006.0000000 -0.718910E-03 +4 1985.0000000 -0.301146E-02 +5 649.1000000 -0.106014E-01 +6 235.0000000 -0.321345E-01 +7 91.6200000 -0.803156E-01 +8 37.6700000 -0.156794E+00 +9 15.9100000 -0.168376E+00 +10 5.8500000 0.126879E+00 +11 2.5420000 0.561494E+00 +12 1.0570000 0.436613E+00 +13 0.1455000 -0.114563E-01 S 13 - 1 205500.0000000 0.407315E-05 - 2 30780.0000000 0.316566E-04 - 3 7006.0000000 0.166116E-03 - 4 1985.0000000 0.694992E-03 - 5 649.1000000 0.245511E-02 - 6 235.0000000 0.744598E-02 - 7 91.6200000 0.188253E-01 - 8 37.6700000 0.372772E-01 - 9 15.9100000 0.419496E-01 - 10 5.8500000 -0.354375E-01 - 11 2.5420000 -0.175132E+00 - 12 1.0570000 -0.276203E+00 - 13 0.1455000 0.652809E+00 +1 205500.0000000 0.407315E-05 +2 30780.0000000 0.316566E-04 +3 7006.0000000 0.166116E-03 +4 1985.0000000 0.694992E-03 +5 649.1000000 0.245511E-02 +6 235.0000000 0.744598E-02 +7 91.6200000 0.188253E-01 +8 37.6700000 0.372772E-01 +9 15.9100000 0.419496E-01 +10 5.8500000 -0.354375E-01 +11 2.5420000 -0.175132E+00 +12 1.0570000 -0.276203E+00 +13 0.1455000 0.652809E+00 S 1 - 1 0.2931000 1.0000000 +1 0.2931000 1.0000000 S 1 - 1 0.0565000 1.0000000 +1 0.0565000 1.0000000 S 1 - 1 0.0221000 1.0000000 +1 0.0221000 1.0000000 P 7 - 1 444.4000000 0.162786E-02 - 2 105.1000000 0.130687E-01 - 3 33.4700000 0.612341E-01 - 4 12.3300000 0.187870E+00 - 5 4.8690000 0.360452E+00 - 6 1.9610000 0.408454E+00 - 7 0.1888000 0.976514E-02 +1 444.4000000 0.162786E-02 +2 105.1000000 0.130687E-01 +3 33.4700000 0.612341E-01 +4 12.3300000 0.187870E+00 +5 4.8690000 0.360452E+00 +6 1.9610000 0.408454E+00 +7 0.1888000 0.976514E-02 P 7 - 1 444.4000000 -0.286341E-03 - 2 105.1000000 -0.242308E-02 - 3 33.4700000 -0.108658E-01 - 4 12.3300000 -0.364307E-01 - 5 4.8690000 -0.641074E-01 - 6 1.9610000 -0.972239E-01 - 7 0.1888000 0.503448E+00 +1 444.4000000 -0.286341E-03 +2 105.1000000 -0.242308E-02 +3 33.4700000 -0.108658E-01 +4 12.3300000 -0.364307E-01 +5 4.8690000 -0.641074E-01 +6 1.9610000 -0.972239E-01 +7 0.1888000 0.503448E+00 P 1 - 1 0.7834000 1.0000000 +1 0.7834000 1.0000000 P 1 - 1 0.0555700 1.0000000 +1 0.0555700 1.0000000 P 1 - 1 0.0146000 1.0000000 +1 0.0146000 1.0000000 D 1 - 1 1.5700000 1.0000000 +1 1.5700000 1.0000000 D 1 - 1 0.3330000 1.0000000 +1 0.3330000 1.0000000 D 1 - 1 0.1110000 1.0000000 +1 0.1110000 1.0000000 D 1 - 1 0.0357000 1.0000000 +1 0.0357000 1.0000000 F 1 - 1 0.2440000 1.0000000 +1 0.2440000 1.0000000 SILICON S 13 - 1 254900.0000000 0.625101E-04 - 2 38190.0000000 0.485553E-03 - 3 8690.0000000 0.254516E-02 - 4 2462.0000000 0.105866E-01 - 5 804.8000000 0.368787E-01 - 6 291.3000000 0.107479E+00 - 7 113.6000000 0.247936E+00 - 8 46.7500000 0.390927E+00 - 9 19.8200000 0.302026E+00 - 10 7.7080000 0.559236E-01 - 11 3.3400000 -0.402406E-02 - 12 1.4020000 0.258030E-02 - 13 0.2070000 0.607930E-03 +1 254900.0000000 0.625101E-04 +2 38190.0000000 0.485553E-03 +3 8690.0000000 0.254516E-02 +4 2462.0000000 0.105866E-01 +5 804.8000000 0.368787E-01 +6 291.3000000 0.107479E+00 +7 113.6000000 0.247936E+00 +8 46.7500000 0.390927E+00 +9 19.8200000 0.302026E+00 +10 7.7080000 0.559236E-01 +11 3.3400000 -0.402406E-02 +12 1.4020000 0.258030E-02 +13 0.2070000 0.607930E-03 S 13 - 1 254900.0000000 -0.166370E-04 - 2 38190.0000000 -0.129310E-03 - 3 8690.0000000 -0.678828E-03 - 4 2462.0000000 -0.284117E-02 - 5 804.8000000 -0.100551E-01 - 6 291.3000000 -0.305774E-01 - 7 113.6000000 -0.777256E-01 - 8 46.7500000 -0.154236E+00 - 9 19.8200000 -0.180368E+00 - 10 7.7080000 0.798218E-01 - 11 3.3400000 0.547441E+00 - 12 1.4020000 0.480119E+00 - 13 0.2070000 -0.106996E-01 +1 254900.0000000 -0.166370E-04 +2 38190.0000000 -0.129310E-03 +3 8690.0000000 -0.678828E-03 +4 2462.0000000 -0.284117E-02 +5 804.8000000 -0.100551E-01 +6 291.3000000 -0.305774E-01 +7 113.6000000 -0.777256E-01 +8 46.7500000 -0.154236E+00 +9 19.8200000 -0.180368E+00 +10 7.7080000 0.798218E-01 +11 3.3400000 0.547441E+00 +12 1.4020000 0.480119E+00 +13 0.2070000 -0.106996E-01 S 13 - 1 254900.0000000 0.426257E-05 - 2 38190.0000000 0.331062E-04 - 3 8690.0000000 0.174015E-03 - 4 2462.0000000 0.727574E-03 - 5 804.8000000 0.258333E-02 - 6 291.3000000 0.786354E-02 - 7 113.6000000 0.202155E-01 - 8 46.7500000 0.407320E-01 - 9 19.8200000 0.499358E-01 - 10 7.7080000 -0.249396E-01 - 11 3.3400000 -0.190350E+00 - 12 1.4020000 -0.318350E+00 - 13 0.2070000 0.681180E+00 +1 254900.0000000 0.426257E-05 +2 38190.0000000 0.331062E-04 +3 8690.0000000 0.174015E-03 +4 2462.0000000 0.727574E-03 +5 804.8000000 0.258333E-02 +6 291.3000000 0.786354E-02 +7 113.6000000 0.202155E-01 +8 46.7500000 0.407320E-01 +9 19.8200000 0.499358E-01 +10 7.7080000 -0.249396E-01 +11 3.3400000 -0.190350E+00 +12 1.4020000 -0.318350E+00 +13 0.2070000 0.681180E+00 S 1 - 1 0.4387000 1.0000000 +1 0.4387000 1.0000000 S 1 - 1 0.0794400 1.0000000 +1 0.0794400 1.0000000 S 1 - 1 0.0330000 1.0000000 +1 0.0330000 1.0000000 P 7 - 1 481.5000000 0.192045E-02 - 2 113.9000000 0.153552E-01 - 3 36.2300000 0.713991E-01 - 4 13.3400000 0.213052E+00 - 5 5.2520000 0.390354E+00 - 6 2.1200000 0.393721E+00 - 7 0.2528000 0.395630E-02 +1 481.5000000 0.192045E-02 +2 113.9000000 0.153552E-01 +3 36.2300000 0.713991E-01 +4 13.3400000 0.213052E+00 +5 5.2520000 0.390354E+00 +6 2.1200000 0.393721E+00 +7 0.2528000 0.395630E-02 P 7 - 1 481.5000000 -0.405220E-03 - 2 113.9000000 -0.335896E-02 - 3 36.2300000 -0.152860E-01 - 4 13.3400000 -0.489218E-01 - 5 5.2520000 -0.855008E-01 - 6 2.1200000 -0.112137E+00 - 7 0.2528000 0.551919E+00 +1 481.5000000 -0.405220E-03 +2 113.9000000 -0.335896E-02 +3 36.2300000 -0.152860E-01 +4 13.3400000 -0.489218E-01 +5 5.2520000 -0.855008E-01 +6 2.1200000 -0.112137E+00 +7 0.2528000 0.551919E+00 P 1 - 1 0.8561000 1.0000000 +1 0.8561000 1.0000000 P 1 - 1 0.0788900 1.0000000 +1 0.0788900 1.0000000 P 1 - 1 0.0237000 1.0000000 +1 0.0237000 1.0000000 D 1 - 1 2.3030000 1.0000000 +1 2.3030000 1.0000000 D 1 - 1 0.4760000 1.0000000 +1 0.4760000 1.0000000 D 1 - 1 0.1600000 1.0000000 +1 0.1600000 1.0000000 D 1 - 1 0.0551000 1.0000000 +1 0.0551000 1.0000000 F 1 - 1 0.3360000 1.0000000 +1 0.3360000 1.0000000 PHOSPHORUS S 13 - 1 312400.0000000 0.576960E-04 - 2 46800.0000000 0.448296E-03 - 3 10650.0000000 0.234939E-02 - 4 3018.0000000 0.978265E-02 - 5 986.8000000 0.341467E-01 - 6 357.4000000 0.100204E+00 - 7 139.6000000 0.234372E+00 - 8 57.6300000 0.382434E+00 - 9 24.6000000 0.318088E+00 - 10 10.1200000 0.707788E-01 - 11 4.2830000 -0.181799E-02 - 12 1.8050000 0.216180E-02 - 13 0.2782000 0.432297E-03 +1 312400.0000000 0.576960E-04 +2 46800.0000000 0.448296E-03 +3 10650.0000000 0.234939E-02 +4 3018.0000000 0.978265E-02 +5 986.8000000 0.341467E-01 +6 357.4000000 0.100204E+00 +7 139.6000000 0.234372E+00 +8 57.6300000 0.382434E+00 +9 24.6000000 0.318088E+00 +10 10.1200000 0.707788E-01 +11 4.2830000 -0.181799E-02 +12 1.8050000 0.216180E-02 +13 0.2782000 0.432297E-03 S 13 - 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1 0.9768000 1.0000000 +1 0.9768000 1.0000000 S 1 - 1 0.1625000 1.0000000 +1 0.1625000 1.0000000 S 1 - 1 0.0591000 1.0000000 +1 0.0591000 1.0000000 P 7 - 1 663.3000000 0.240448E-02 - 2 156.8000000 0.192148E-01 - 3 49.9800000 0.885097E-01 - 4 18.4200000 0.256020E+00 - 5 7.2400000 0.436927E+00 - 6 2.9220000 0.350334E+00 - 7 0.3818000 -0.458423E-02 +1 663.3000000 0.240448E-02 +2 156.8000000 0.192148E-01 +3 49.9800000 0.885097E-01 +4 18.4200000 0.256020E+00 +5 7.2400000 0.436927E+00 +6 2.9220000 0.350334E+00 +7 0.3818000 -0.458423E-02 P 7 - 1 663.3000000 -0.652145E-03 - 2 156.8000000 -0.519445E-02 - 3 49.9800000 -0.246938E-01 - 4 18.4200000 -0.728167E-01 - 5 7.2400000 -0.134030E+00 - 6 2.9220000 -0.947742E-01 - 7 0.3818000 0.564667E+00 +1 663.3000000 -0.652145E-03 +2 156.8000000 -0.519445E-02 +3 49.9800000 -0.246938E-01 +4 18.4200000 -0.728167E-01 +5 7.2400000 -0.134030E+00 +6 2.9220000 -0.947742E-01 +7 0.3818000 0.564667E+00 P 1 - 1 1.0220000 1.0000000 +1 1.0220000 1.0000000 P 1 - 1 0.1301000 1.0000000 +1 0.1301000 1.0000000 P 1 - 1 0.0419000 1.0000000 +1 0.0419000 1.0000000 D 1 - 1 4.6100000 1.0000000 +1 4.6100000 1.0000000 D 1 - 1 1.0110000 1.0000000 +1 1.0110000 1.0000000 D 1 - 1 0.3390000 1.0000000 +1 0.3390000 1.0000000 D 1 - 1 0.1300000 1.0000000 +1 0.1300000 1.0000000 F 1 - 1 0.7060000 1.0000000 +1 0.7060000 1.0000000 ARGON S 13 - 1 545000.0000000 0.455828E-04 - 2 81640.0000000 0.354108E-03 - 3 18580.0000000 0.185797E-02 - 4 5261.0000000 0.776851E-02 - 5 1717.0000000 0.274232E-01 - 6 619.9000000 0.823836E-01 - 7 241.6000000 0.201230E+00 - 8 99.7900000 0.356781E+00 - 9 43.1500000 0.349563E+00 - 10 19.1400000 0.118266E+00 - 11 7.4880000 0.560190E-02 - 12 3.2050000 0.483473E-03 - 13 0.5204000 0.292025E-04 +1 545000.0000000 0.455828E-04 +2 81640.0000000 0.354108E-03 +3 18580.0000000 0.185797E-02 +4 5261.0000000 0.776851E-02 +5 1717.0000000 0.274232E-01 +6 619.9000000 0.823836E-01 +7 241.6000000 0.201230E+00 +8 99.7900000 0.356781E+00 +9 43.1500000 0.349563E+00 +10 19.1400000 0.118266E+00 +11 7.4880000 0.560190E-02 +12 3.2050000 0.483473E-03 +13 0.5204000 0.292025E-04 S 13 - 1 545000.0000000 -0.129551E-04 - 2 81640.0000000 -0.100428E-03 - 3 18580.0000000 -0.529583E-03 - 4 5261.0000000 -0.221396E-02 - 5 1717.0000000 -0.796845E-02 - 6 619.9000000 -0.245803E-01 - 7 241.6000000 -0.657798E-01 - 8 99.7900000 -0.137942E+00 - 9 43.1500000 -0.201630E+00 - 10 19.1400000 -0.412834E-01 - 11 7.4880000 0.484680E+00 - 12 3.2050000 0.579224E+00 - 13 0.5204000 -0.727553E-02 +1 545000.0000000 -0.129551E-04 +2 81640.0000000 -0.100428E-03 +3 18580.0000000 -0.529583E-03 +4 5261.0000000 -0.221396E-02 +5 1717.0000000 -0.796845E-02 +6 619.9000000 -0.245803E-01 +7 241.6000000 -0.657798E-01 +8 99.7900000 -0.137942E+00 +9 43.1500000 -0.201630E+00 +10 19.1400000 -0.412834E-01 +11 7.4880000 0.484680E+00 +12 3.2050000 0.579224E+00 +13 0.5204000 -0.727553E-02 S 13 - 1 545000.0000000 0.404990E-05 - 2 81640.0000000 0.313691E-04 - 3 18580.0000000 0.165646E-03 - 4 5261.0000000 0.691662E-03 - 5 1717.0000000 0.249790E-02 - 6 619.9000000 0.771074E-02 - 7 241.6000000 0.208714E-01 - 8 99.7900000 0.443965E-01 - 9 43.1500000 0.680224E-01 - 10 19.1400000 0.141350E-01 - 11 7.4880000 -0.207489E+00 - 12 3.2050000 -0.425045E+00 - 13 0.5204000 0.733627E+00 +1 545000.0000000 0.404990E-05 +2 81640.0000000 0.313691E-04 +3 18580.0000000 0.165646E-03 +4 5261.0000000 0.691662E-03 +5 1717.0000000 0.249790E-02 +6 619.9000000 0.771074E-02 +7 241.6000000 0.208714E-01 +8 99.7900000 0.443965E-01 +9 43.1500000 0.680224E-01 +10 19.1400000 0.141350E-01 +11 7.4880000 -0.207489E+00 +12 3.2050000 -0.425045E+00 +13 0.5204000 0.733627E+00 S 1 - 1 1.1960000 1.0000000 +1 1.1960000 1.0000000 S 1 - 1 0.1954000 1.0000000 +1 0.1954000 1.0000000 S 1 - 1 0.0685000 1.0000000 +1 0.0685000 1.0000000 P 7 - 1 761.8000000 0.236976E-02 - 2 180.2000000 0.190199E-01 - 3 57.5000000 0.880807E-01 - 4 21.2400000 0.256377E+00 - 5 8.3880000 0.438711E+00 - 6 3.4160000 0.347569E+00 - 7 0.4523000 -0.523882E-02 +1 761.8000000 0.236976E-02 +2 180.2000000 0.190199E-01 +3 57.5000000 0.880807E-01 +4 21.2400000 0.256377E+00 +5 8.3880000 0.438711E+00 +6 3.4160000 0.347569E+00 +7 0.4523000 -0.523882E-02 P 7 - 1 761.8000000 -0.667211E-03 - 2 180.2000000 -0.532717E-02 - 3 57.5000000 -0.255494E-01 - 4 21.2400000 -0.757197E-01 - 5 8.3880000 -0.141133E+00 - 6 3.4160000 -0.932768E-01 - 7 0.4523000 0.562450E+00 +1 761.8000000 -0.667211E-03 +2 180.2000000 -0.532717E-02 +3 57.5000000 -0.255494E-01 +4 21.2400000 -0.757197E-01 +5 8.3880000 -0.141133E+00 +6 3.4160000 -0.932768E-01 +7 0.4523000 0.562450E+00 P 1 - 1 1.2060000 1.0000000 +1 1.2060000 1.0000000 P 1 - 1 0.1545000 1.0000000 +1 0.1545000 1.0000000 P 1 - 1 0.0487000 1.0000000 +1 0.0487000 1.0000000 D 1 - 1 5.5510000 1.0000000 +1 5.5510000 1.0000000 D 1 - 1 1.2350000 1.0000000 +1 1.2350000 1.0000000 D 1 - 1 0.4120000 1.0000000 +1 0.4120000 1.0000000 D 1 - 1 0.1550000 1.0000000 +1 0.1550000 1.0000000 F 1 - 1 0.8900000 1.0000000 - - +1 0.8900000 1.0000000 +$END \ No newline at end of file diff --git a/data/basis/lanl08 b/data/basis/lanl08 index d687fabc..d19c46df 100644 --- a/data/basis/lanl08 +++ b/data/basis/lanl08 @@ -1,1335 +1,2773 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: LANL08 +! Description: LANL08(uncontracted) +! Role: orbital +! Version: 0 (Values from the Original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + SODIUM S 1 - 1 0.4972000 1.0000000 +1 0.4972000 1.0000000 S 1 - 1 0.0560000 1.0000000 +1 0.0560000 1.0000000 S 1 - 1 0.0221000 1.0000000 +1 0.0221000 1.0000000 P 1 - 1 0.6697000 1.0000000 +1 0.6697000 1.0000000 P 1 - 1 0.0636000 1.0000000 +1 0.0636000 1.0000000 P 1 - 1 0.0204000 1.0000000 +1 0.0204000 1.0000000 MAGNESIUM S 1 - 1 0.7250000 1.0000000 +1 0.7250000 1.0000000 S 1 - 1 0.1112000 1.0000000 +1 0.1112000 1.0000000 S 1 - 1 0.0404000 1.0000000 +1 0.0404000 1.0000000 P 1 - 1 1.2400000 1.0000000 +1 1.2400000 1.0000000 P 1 - 1 0.1346000 1.0000000 +1 0.1346000 1.0000000 P 1 - 1 0.0422000 1.0000000 +1 0.0422000 1.0000000 ALUMINUM S 1 - 1 0.9615000 1.0000000 +1 0.9615000 1.0000000 S 1 - 1 0.1819000 1.0000000 +1 0.1819000 1.0000000 S 1 - 1 0.0657000 1.0000000 +1 0.0657000 1.0000000 P 1 - 1 1.9280000 1.0000000 +1 1.9280000 1.0000000 P 1 - 1 0.2013000 1.0000000 +1 0.2013000 1.0000000 P 1 - 1 0.0580000 1.0000000 +1 0.0580000 1.0000000 SILICON S 1 - 1 1.2220000 1.0000000 +1 1.2220000 1.0000000 S 1 - 1 0.2595000 1.0000000 +1 0.2595000 1.0000000 S 1 - 1 0.0931000 1.0000000 +1 0.0931000 1.0000000 P 1 - 1 2.5800000 1.0000000 +1 2.5800000 1.0000000 P 1 - 1 0.2984000 1.0000000 +1 0.2984000 1.0000000 P 1 - 1 0.0885000 1.0000000 +1 0.0885000 1.0000000 PHOSPHORUS S 1 - 1 1.5160000 1.0000000 +1 1.5160000 1.0000000 S 1 - 1 0.3369000 1.0000000 +1 0.3369000 1.0000000 S 1 - 1 0.1211000 1.0000000 +1 0.1211000 1.0000000 P 1 - 1 3.7050000 1.0000000 +1 3.7050000 1.0000000 P 1 - 1 0.3934000 1.0000000 +1 0.3934000 1.0000000 P 1 - 1 0.1190000 1.0000000 +1 0.1190000 1.0000000 SULFUR S 1 - 1 1.8500000 1.0000000 +1 1.8500000 1.0000000 S 1 - 1 0.4035000 1.0000000 +1 0.4035000 1.0000000 S 1 - 1 0.1438000 1.0000000 +1 0.1438000 1.0000000 P 1 - 1 4.9450000 1.0000000 +1 4.9450000 1.0000000 P 1 - 1 0.4870000 1.0000000 +1 0.4870000 1.0000000 P 1 - 1 0.1379000 1.0000000 +1 0.1379000 1.0000000 CHLORINE S 1 - 1 2.2310000 1.0000000 +1 2.2310000 1.0000000 S 1 - 1 0.4720000 1.0000000 +1 0.4720000 1.0000000 S 1 - 1 0.1631000 1.0000000 +1 0.1631000 1.0000000 P 1 - 1 6.2960000 1.0000000 +1 6.2960000 1.0000000 P 1 - 1 0.6333000 1.0000000 +1 0.6333000 1.0000000 P 1 - 1 0.1819000 1.0000000 +1 0.1819000 1.0000000 ARGON S 1 - 1 2.6130000 1.0000000 +1 2.6130000 1.0000000 S 1 - 1 0.5736000 1.0000000 +1 0.5736000 1.0000000 S 1 - 1 0.2014000 1.0000000 +1 0.2014000 1.0000000 P 1 - 1 7.8600000 1.0000000 +1 7.8600000 1.0000000 P 1 - 1 0.7387000 1.0000000 +1 0.7387000 1.0000000 P 1 - 1 0.2081000 1.0000000 +1 0.2081000 1.0000000 POTASSIUM S 1 - 1 3.0720000 1.0000000 +1 3.0720000 1.0000000 S 1 - 1 0.6752000 1.0000000 +1 0.6752000 1.0000000 S 1 - 1 0.2545000 1.0000000 +1 0.2545000 1.0000000 S 1 - 1 0.0529000 1.0000000 +1 0.0529000 1.0000000 S 1 - 1 0.0209000 1.0000000 +1 0.0209000 1.0000000 P 1 - 1 8.2330000 1.0000000 +1 8.2330000 1.0000000 P 1 - 1 0.9526000 1.0000000 +1 0.9526000 1.0000000 P 1 - 1 0.3013000 1.0000000 +1 0.3013000 1.0000000 P 1 - 1 0.0376000 1.0000000 +1 0.0376000 1.0000000 P 1 - 1 0.0140000 1.0000000 +1 0.0140000 1.0000000 CALCIUM S 1 - 1 3.4840000 1.0000000 +1 3.4840000 1.0000000 S 1 - 1 0.8551000 1.0000000 +1 0.8551000 1.0000000 S 1 - 1 0.3192000 1.0000000 +1 0.3192000 1.0000000 S 1 - 1 0.1447000 1.0000000 +1 0.1447000 1.0000000 S 1 - 1 0.0350000 1.0000000 +1 0.0350000 1.0000000 P 1 - 1 9.4200000 1.0000000 +1 9.4200000 1.0000000 P 1 - 1 1.1500000 1.0000000 +1 1.1500000 1.0000000 P 1 - 1 0.3688000 1.0000000 +1 0.3688000 1.0000000 P 1 - 1 0.0705000 1.0000000 +1 0.0705000 1.0000000 P 1 - 1 0.0263000 1.0000000 +1 0.0263000 1.0000000 SCANDIUM S 1 - 1 3.7170000 1.0000000 +1 3.7170000 1.0000000 S 1 - 1 1.0970000 1.0000000 +1 1.0970000 1.0000000 S 1 - 1 0.4164000 1.0000000 +1 0.4164000 1.0000000 S 1 - 1 0.0761000 1.0000000 +1 0.0761000 1.0000000 S 1 - 1 0.0284000 1.0000000 +1 0.0284000 1.0000000 P 1 - 1 10.4000000 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0.0160000 1.0000000 D 1 - 1 20.2100000 1.0000000 +1 20.2100000 1.0000000 D 1 - 1 5.4950000 1.0000000 +1 5.4950000 1.0000000 D 1 - 1 1.6990000 1.0000000 +1 1.6990000 1.0000000 D 1 - 1 0.4840000 1.0000000 +1 0.4840000 1.0000000 D 1 - 1 0.1157000 1.0000000 +1 0.1157000 1.0000000 VANADIUM S 1 - 1 4.5900000 1.0000000 +1 4.5900000 1.0000000 S 1 - 1 1.4930000 1.0000000 +1 1.4930000 1.0000000 S 1 - 1 0.5570000 1.0000000 +1 0.5570000 1.0000000 S 1 - 1 0.0975000 1.0000000 +1 0.0975000 1.0000000 S 1 - 1 0.0342000 1.0000000 +1 0.0342000 1.0000000 P 1 - 1 13.7600000 1.0000000 +1 13.7600000 1.0000000 P 1 - 1 1.7120000 1.0000000 +1 1.7120000 1.0000000 P 1 - 1 0.5587000 1.0000000 +1 0.5587000 1.0000000 P 1 - 1 0.0590000 1.0000000 +1 0.0590000 1.0000000 P 1 - 1 0.0180000 1.0000000 +1 0.0180000 1.0000000 D 1 - 1 25.7000000 1.0000000 +1 25.7000000 1.0000000 D 1 - 1 6.5300000 1.0000000 +1 6.5300000 1.0000000 D 1 - 1 2.0780000 1.0000000 +1 2.0780000 1.0000000 D 1 - 1 0.6243000 1.0000000 +1 0.6243000 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1.0000000 S 1 - 1 0.1115000 1.0000000 +1 0.1115000 1.0000000 S 1 - 1 0.0380000 1.0000000 +1 0.0380000 1.0000000 P 1 - 1 18.2000000 1.0000000 +1 18.2000000 1.0000000 P 1 - 1 2.1410000 1.0000000 +1 2.1410000 1.0000000 P 1 - 1 0.7009000 1.0000000 +1 0.7009000 1.0000000 P 1 - 1 0.0690000 1.0000000 +1 0.0690000 1.0000000 P 1 - 1 0.0210000 1.0000000 +1 0.0210000 1.0000000 D 1 - 1 32.2700000 1.0000000 +1 32.2700000 1.0000000 D 1 - 1 8.8750000 1.0000000 +1 8.8750000 1.0000000 D 1 - 1 2.8900000 1.0000000 +1 2.8900000 1.0000000 D 1 - 1 0.8761000 1.0000000 +1 0.8761000 1.0000000 D 1 - 1 0.2120000 1.0000000 +1 0.2120000 1.0000000 IRON S 1 - 1 6.4220000 1.0000000 +1 6.4220000 1.0000000 S 1 - 1 1.8260000 1.0000000 +1 1.8260000 1.0000000 S 1 - 1 0.7135000 1.0000000 +1 0.7135000 1.0000000 S 1 - 1 0.1021000 1.0000000 +1 0.1021000 1.0000000 S 1 - 1 0.0363000 1.0000000 +1 0.0363000 1.0000000 P 1 - 1 19.4800000 1.0000000 +1 19.4800000 1.0000000 P 1 - 1 2.3890000 1.0000000 +1 2.3890000 1.0000000 P 1 - 1 0.7795000 1.0000000 +1 0.7795000 1.0000000 P 1 - 1 0.0740000 1.0000000 +1 0.0740000 1.0000000 P 1 - 1 0.0220000 1.0000000 +1 0.0220000 1.0000000 D 1 - 1 37.0800000 1.0000000 +1 37.0800000 1.0000000 D 1 - 1 10.1000000 1.0000000 +1 10.1000000 1.0000000 D 1 - 1 3.2200000 1.0000000 +1 3.2200000 1.0000000 D 1 - 1 0.9628000 1.0000000 +1 0.9628000 1.0000000 D 1 - 1 0.2262000 1.0000000 +1 0.2262000 1.0000000 COBALT S 1 - 1 7.1760000 1.0000000 +1 7.1760000 1.0000000 S 1 - 1 2.0090000 1.0000000 +1 2.0090000 1.0000000 S 1 - 1 0.8055000 1.0000000 +1 0.8055000 1.0000000 S 1 - 1 0.1070000 1.0000000 +1 0.1070000 1.0000000 S 1 - 1 0.0375000 1.0000000 +1 0.0375000 1.0000000 P 1 - 1 21.3900000 1.0000000 +1 21.3900000 1.0000000 P 1 - 1 2.6500000 1.0000000 +1 2.6500000 1.0000000 P 1 - 1 0.8619000 1.0000000 +1 0.8619000 1.0000000 P 1 - 1 0.0800000 1.0000000 +1 0.0800000 1.0000000 P 1 - 1 0.0230000 1.0000000 +1 0.0230000 1.0000000 D 1 - 1 39.2500000 1.0000000 +1 39.2500000 1.0000000 D 1 - 1 10.7800000 1.0000000 +1 10.7800000 1.0000000 D 1 - 1 3.4960000 1.0000000 +1 3.4960000 1.0000000 D 1 - 1 1.0660000 1.0000000 +1 1.0660000 1.0000000 D 1 - 1 0.2606000 1.0000000 +1 0.2606000 1.0000000 NICKEL S 1 - 1 7.6200000 1.0000000 +1 7.6200000 1.0000000 S 1 - 1 2.2940000 1.0000000 +1 2.2940000 1.0000000 S 1 - 1 0.8760000 1.0000000 +1 0.8760000 1.0000000 S 1 - 1 0.1153000 1.0000000 +1 0.1153000 1.0000000 S 1 - 1 0.0396000 1.0000000 +1 0.0396000 1.0000000 P 1 - 1 23.6600000 1.0000000 +1 23.6600000 1.0000000 P 1 - 1 2.8930000 1.0000000 +1 2.8930000 1.0000000 P 1 - 1 0.9435000 1.0000000 +1 0.9435000 1.0000000 P 1 - 1 0.0840000 1.0000000 +1 0.0840000 1.0000000 P 1 - 1 0.0240000 1.0000000 +1 0.0240000 1.0000000 D 1 - 1 42.7200000 1.0000000 +1 42.7200000 1.0000000 D 1 - 1 11.7600000 1.0000000 +1 11.7600000 1.0000000 D 1 - 1 3.8170000 1.0000000 +1 3.8170000 1.0000000 D 1 - 1 1.1690000 1.0000000 +1 1.1690000 1.0000000 D 1 - 1 0.2836000 1.0000000 +1 0.2836000 1.0000000 COPPER S 1 - 1 8.1760000 1.0000000 +1 8.1760000 1.0000000 S 1 - 1 2.5680000 1.0000000 +1 2.5680000 1.0000000 S 1 - 1 0.9587000 1.0000000 +1 0.9587000 1.0000000 S 1 - 1 0.1153000 1.0000000 +1 0.1153000 1.0000000 S 1 - 1 0.0396000 1.0000000 +1 0.0396000 1.0000000 P 1 - 1 25.6300000 1.0000000 +1 25.6300000 1.0000000 P 1 - 1 3.1660000 1.0000000 +1 3.1660000 1.0000000 P 1 - 1 1.0230000 1.0000000 +1 1.0230000 1.0000000 P 1 - 1 0.0860000 1.0000000 +1 0.0860000 1.0000000 P 1 - 1 0.0240000 1.0000000 +1 0.0240000 1.0000000 D 1 - 1 41.3400000 1.0000000 +1 41.3400000 1.0000000 D 1 - 1 11.4200000 1.0000000 +1 11.4200000 1.0000000 D 1 - 1 3.8390000 1.0000000 +1 3.8390000 1.0000000 D 1 - 1 1.2300000 1.0000000 +1 1.2300000 1.0000000 D 1 - 1 0.3102000 1.0000000 +1 0.3102000 1.0000000 ZINC S 1 - 1 0.7997000 1.0000000 +1 0.7997000 1.0000000 S 1 - 1 0.1752000 1.0000000 +1 0.1752000 1.0000000 S 1 - 1 0.0556000 1.0000000 +1 0.0556000 1.0000000 P 1 - 1 0.1202000 1.0000000 +1 0.1202000 1.0000000 P 1 - 1 0.0351000 1.0000000 +1 0.0351000 1.0000000 D 1 - 1 68.8500000 1.0000000 +1 68.8500000 1.0000000 D 1 - 1 18.3200000 1.0000000 +1 18.3200000 1.0000000 D 1 - 1 5.9220000 1.0000000 +1 5.9220000 1.0000000 D 1 - 1 1.9270000 1.0000000 +1 1.9270000 1.0000000 D 1 - 1 0.5528000 1.0000000 +1 0.5528000 1.0000000 GALLIUM S 1 - 1 0.8306000 1.0000000 +1 0.8306000 1.0000000 S 1 - 1 0.3392000 1.0000000 +1 0.3392000 1.0000000 S 1 - 1 0.0918000 1.0000000 +1 0.0918000 1.0000000 P 1 - 1 1.6750000 1.0000000 +1 1.6750000 1.0000000 P 1 - 1 0.2030000 1.0000000 +1 0.2030000 1.0000000 P 1 - 1 0.0579000 1.0000000 +1 0.0579000 1.0000000 GERMANIUM S 1 - 1 0.8935000 1.0000000 +1 0.8935000 1.0000000 S 1 - 1 0.4424000 1.0000000 +1 0.4424000 1.0000000 S 1 - 1 0.1162000 1.0000000 +1 0.1162000 1.0000000 P 1 - 1 1.8770000 1.0000000 +1 1.8770000 1.0000000 P 1 - 1 0.2623000 1.0000000 +1 0.2623000 1.0000000 P 1 - 1 0.0798000 1.0000000 +1 0.0798000 1.0000000 ARSENIC S 1 - 1 0.9635000 1.0000000 +1 0.9635000 1.0000000 S 1 - 1 0.5427000 1.0000000 +1 0.5427000 1.0000000 S 1 - 1 0.1407000 1.0000000 +1 0.1407000 1.0000000 P 1 - 1 2.0840000 1.0000000 +1 2.0840000 1.0000000 P 1 - 1 0.3224000 1.0000000 +1 0.3224000 1.0000000 P 1 - 1 0.1020000 1.0000000 +1 0.1020000 1.0000000 SELENIUM S 1 - 1 1.0330000 1.0000000 +1 1.0330000 1.0000000 S 1 - 1 0.6521000 1.0000000 +1 0.6521000 1.0000000 S 1 - 1 0.1660000 1.0000000 +1 0.1660000 1.0000000 P 1 - 1 2.3660000 1.0000000 +1 2.3660000 1.0000000 P 1 - 1 0.3833000 1.0000000 +1 0.3833000 1.0000000 P 1 - 1 0.1186000 1.0000000 +1 0.1186000 1.0000000 BROMINE S 1 - 1 1.1590000 1.0000000 +1 1.1590000 1.0000000 S 1 - 1 0.7107000 1.0000000 +1 0.7107000 1.0000000 S 1 - 1 0.1905000 1.0000000 +1 0.1905000 1.0000000 P 1 - 1 2.6910000 1.0000000 +1 2.6910000 1.0000000 P 1 - 1 0.4446000 1.0000000 +1 0.4446000 1.0000000 P 1 - 1 0.1377000 1.0000000 +1 0.1377000 1.0000000 KRYPTON S 1 - 1 1.2270000 1.0000000 +1 1.2270000 1.0000000 S 1 - 1 0.8457000 1.0000000 +1 0.8457000 1.0000000 S 1 - 1 0.2167000 1.0000000 +1 0.2167000 1.0000000 P 1 - 1 2.9200000 1.0000000 +1 2.9200000 1.0000000 P 1 - 1 0.5169000 1.0000000 +1 0.5169000 1.0000000 P 1 - 1 0.1614000 1.0000000 +1 0.1614000 1.0000000 RUBIDIUM S 1 - 1 1.4570000 1.0000000 +1 1.4570000 1.0000000 S 1 - 1 0.9400000 1.0000000 +1 0.9400000 1.0000000 S 1 - 1 0.2706000 1.0000000 +1 0.2706000 1.0000000 S 1 - 1 0.0366000 1.0000000 +1 0.0366000 1.0000000 S 1 - 1 0.0155000 1.0000000 +1 0.0155000 1.0000000 P 1 - 1 3.3000000 1.0000000 +1 3.3000000 1.0000000 P 1 - 1 0.5985000 1.0000000 +1 0.5985000 1.0000000 P 1 - 1 0.1947000 1.0000000 +1 0.1947000 1.0000000 P 1 - 1 0.0318000 1.0000000 +1 0.0318000 1.0000000 P 1 - 1 0.0124000 1.0000000 +1 0.0124000 1.0000000 STRONTIUM S 1 - 1 1.6480000 1.0000000 +1 1.6480000 1.0000000 S 1 - 1 1.0030000 1.0000000 +1 1.0030000 1.0000000 S 1 - 1 0.3106000 1.0000000 +1 0.3106000 1.0000000 S 1 - 1 0.1099000 1.0000000 +1 0.1099000 1.0000000 S 1 - 1 0.0292000 1.0000000 +1 0.0292000 1.0000000 P 1 - 1 3.5520000 1.0000000 +1 3.5520000 1.0000000 P 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1.1540000 1.0000000 +1 1.1540000 1.0000000 S 1 - 1 0.3910000 1.0000000 +1 0.3910000 1.0000000 S 1 - 1 0.1001000 1.0000000 +1 0.1001000 1.0000000 S 1 - 1 0.0334000 1.0000000 +1 0.0334000 1.0000000 P 1 - 1 4.1920000 1.0000000 +1 4.1920000 1.0000000 P 1 - 1 0.8764000 1.0000000 +1 0.8764000 1.0000000 P 1 - 1 0.2972000 1.0000000 +1 0.2972000 1.0000000 P 1 - 1 0.0724000 1.0000000 +1 0.0724000 1.0000000 P 1 - 1 0.0243000 1.0000000 +1 0.0243000 1.0000000 D 1 - 1 2.2690000 1.0000000 +1 2.2690000 1.0000000 D 1 - 1 0.7855000 1.0000000 +1 0.7855000 1.0000000 D 1 - 1 0.2615000 1.0000000 +1 0.2615000 1.0000000 D 1 - 1 0.0802000 1.0000000 +1 0.0802000 1.0000000 NIOBIUM S 1 - 1 2.1820000 1.0000000 +1 2.1820000 1.0000000 S 1 - 1 1.2090000 1.0000000 +1 1.2090000 1.0000000 S 1 - 1 0.4165000 1.0000000 +1 0.4165000 1.0000000 S 1 - 1 0.1454000 1.0000000 +1 0.1454000 1.0000000 S 1 - 1 0.0392000 1.0000000 +1 0.0392000 1.0000000 P 1 - 1 4.5190000 1.0000000 +1 4.5190000 1.0000000 P 1 - 1 0.9406000 1.0000000 +1 0.9406000 1.0000000 P 1 - 1 0.3492000 1.0000000 +1 0.3492000 1.0000000 P 1 - 1 0.0752000 1.0000000 +1 0.0752000 1.0000000 P 1 - 1 0.0247000 1.0000000 +1 0.0247000 1.0000000 D 1 - 1 3.4660000 1.0000000 +1 3.4660000 1.0000000 D 1 - 1 0.9938000 1.0000000 +1 0.9938000 1.0000000 D 1 - 1 0.3350000 1.0000000 +1 0.3350000 1.0000000 D 1 - 1 0.1024000 1.0000000 +1 0.1024000 1.0000000 MOLYBDENUM S 1 - 1 2.3610000 1.0000000 +1 2.3610000 1.0000000 S 1 - 1 1.3090000 1.0000000 +1 1.3090000 1.0000000 S 1 - 1 0.4500000 1.0000000 +1 0.4500000 1.0000000 S 1 - 1 0.1681000 1.0000000 +1 0.1681000 1.0000000 S 1 - 1 0.0423000 1.0000000 +1 0.0423000 1.0000000 P 1 - 1 4.8950000 1.0000000 +1 4.8950000 1.0000000 P 1 - 1 1.0440000 1.0000000 +1 1.0440000 1.0000000 P 1 - 1 0.3877000 1.0000000 +1 0.3877000 1.0000000 P 1 - 1 0.0780000 1.0000000 +1 0.0780000 1.0000000 P 1 - 1 0.0247000 1.0000000 +1 0.0247000 1.0000000 D 1 - 1 2.9930000 1.0000000 +1 2.9930000 1.0000000 D 1 - 1 1.0630000 1.0000000 +1 1.0630000 1.0000000 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0.0869000 1.0000000 P 1 - 1 0.0257000 1.0000000 +1 0.0257000 1.0000000 D 1 - 1 3.6690000 1.0000000 +1 3.6690000 1.0000000 D 1 - 1 1.4230000 1.0000000 +1 1.4230000 1.0000000 D 1 - 1 0.5091000 1.0000000 +1 0.5091000 1.0000000 D 1 - 1 0.1610000 1.0000000 +1 0.1610000 1.0000000 PALLADIUM S 1 - 1 2.7870000 1.0000000 +1 2.7870000 1.0000000 S 1 - 1 1.9650000 1.0000000 +1 1.9650000 1.0000000 S 1 - 1 0.6243000 1.0000000 +1 0.6243000 1.0000000 S 1 - 1 0.1496000 1.0000000 +1 0.1496000 1.0000000 S 1 - 1 0.0436000 1.0000000 +1 0.0436000 1.0000000 P 1 - 1 5.9990000 1.0000000 +1 5.9990000 1.0000000 P 1 - 1 1.4430000 1.0000000 +1 1.4430000 1.0000000 P 1 - 1 0.5264000 1.0000000 +1 0.5264000 1.0000000 P 1 - 1 0.0899000 1.0000000 +1 0.0899000 1.0000000 P 1 - 1 0.0262000 1.0000000 +1 0.0262000 1.0000000 D 1 - 1 6.0910000 1.0000000 +1 6.0910000 1.0000000 D 1 - 1 1.7190000 1.0000000 +1 1.7190000 1.0000000 D 1 - 1 0.6056000 1.0000000 +1 0.6056000 1.0000000 D 1 - 1 0.1883000 1.0000000 +1 0.1883000 1.0000000 SILVER S 1 - 1 2.9500000 1.0000000 +1 2.9500000 1.0000000 S 1 - 1 2.1490000 1.0000000 +1 2.1490000 1.0000000 S 1 - 1 0.6684000 1.0000000 +1 0.6684000 1.0000000 S 1 - 1 0.0997000 1.0000000 +1 0.0997000 1.0000000 S 1 - 1 0.0347000 1.0000000 +1 0.0347000 1.0000000 P 1 - 1 6.5530000 1.0000000 +1 6.5530000 1.0000000 P 1 - 1 1.5650000 1.0000000 +1 1.5650000 1.0000000 P 1 - 1 0.5748000 1.0000000 +1 0.5748000 1.0000000 P 1 - 1 0.0833000 1.0000000 +1 0.0833000 1.0000000 P 1 - 1 0.0252000 1.0000000 +1 0.0252000 1.0000000 D 1 - 1 3.3910000 1.0000000 +1 3.3910000 1.0000000 D 1 - 1 1.5990000 1.0000000 +1 1.5990000 1.0000000 D 1 - 1 0.6282000 1.0000000 +1 0.6282000 1.0000000 D 1 - 1 0.2108000 1.0000000 +1 0.2108000 1.0000000 CADMIUM S 1 - 1 0.5095000 1.0000000 +1 0.5095000 1.0000000 S 1 - 1 0.1924000 1.0000000 +1 0.1924000 1.0000000 S 1 - 1 0.0544000 1.0000000 +1 0.0544000 1.0000000 P 1 - 1 0.8270000 1.0000000 +1 0.8270000 1.0000000 P 1 - 1 0.1287000 1.0000000 +1 0.1287000 1.0000000 P 1 - 1 0.0405000 1.0000000 +1 0.0405000 1.0000000 D 1 - 1 5.1480000 1.0000000 +1 5.1480000 1.0000000 D 1 - 1 1.9660000 1.0000000 +1 1.9660000 1.0000000 D 1 - 1 0.7360000 1.0000000 +1 0.7360000 1.0000000 D 1 - 1 0.2479000 1.0000000 +1 0.2479000 1.0000000 INDIUM S 1 - 1 0.4915000 1.0000000 +1 0.4915000 1.0000000 S 1 - 1 0.3404000 1.0000000 +1 0.3404000 1.0000000 S 1 - 1 0.0774000 1.0000000 +1 0.0774000 1.0000000 P 1 - 1 0.9755000 1.0000000 +1 0.9755000 1.0000000 P 1 - 1 0.1550000 1.0000000 +1 0.1550000 1.0000000 P 1 - 1 0.0474000 1.0000000 +1 0.0474000 1.0000000 TIN S 1 - 1 0.5418000 1.0000000 +1 0.5418000 1.0000000 S 1 - 1 0.3784000 1.0000000 +1 0.3784000 1.0000000 S 1 - 1 0.0926000 1.0000000 +1 0.0926000 1.0000000 P 1 - 1 1.0470000 1.0000000 +1 1.0470000 1.0000000 P 1 - 1 0.1932000 1.0000000 +1 0.1932000 1.0000000 P 1 - 1 0.0630000 1.0000000 +1 0.0630000 1.0000000 ANTIMONY S 1 - 1 0.5863000 1.0000000 +1 0.5863000 1.0000000 S 1 - 1 0.4293000 1.0000000 +1 0.4293000 1.0000000 S 1 - 1 0.1078000 1.0000000 +1 0.1078000 1.0000000 P 1 - 1 1.1110000 1.0000000 +1 1.1110000 1.0000000 P 1 - 1 0.2365000 1.0000000 +1 0.2365000 1.0000000 P 1 - 1 0.0800000 1.0000000 +1 0.0800000 1.0000000 TELLURIUM S 1 - 1 0.6938000 1.0000000 +1 0.6938000 1.0000000 S 1 - 1 0.4038000 1.0000000 +1 0.4038000 1.0000000 S 1 - 1 0.1165000 1.0000000 +1 0.1165000 1.0000000 P 1 - 1 1.2310000 1.0000000 +1 1.2310000 1.0000000 P 1 - 1 0.2756000 1.0000000 +1 0.2756000 1.0000000 P 1 - 1 0.0911000 1.0000000 +1 0.0911000 1.0000000 IODINE S 1 - 1 0.7242000 1.0000000 +1 0.7242000 1.0000000 S 1 - 1 0.4653000 1.0000000 +1 0.4653000 1.0000000 S 1 - 1 0.1336000 1.0000000 +1 0.1336000 1.0000000 P 1 - 1 1.2900000 1.0000000 +1 1.2900000 1.0000000 P 1 - 1 0.3180000 1.0000000 +1 0.3180000 1.0000000 P 1 - 1 0.1053000 1.0000000 +1 0.1053000 1.0000000 XENON S 1 - 1 0.7646000 1.0000000 +1 0.7646000 1.0000000 S 1 - 1 0.5322000 1.0000000 +1 0.5322000 1.0000000 S 1 - 1 0.1491000 1.0000000 +1 0.1491000 1.0000000 P 1 - 1 1.2110000 1.0000000 +1 1.2110000 1.0000000 P 1 - 1 0.3808000 1.0000000 +1 0.3808000 1.0000000 P 1 - 1 0.1259000 1.0000000 +1 0.1259000 1.0000000 CESIUM S 1 - 1 0.8709000 1.0000000 +1 0.8709000 1.0000000 S 1 - 1 0.5393000 1.0000000 +1 0.5393000 1.0000000 S 1 - 1 0.1724000 1.0000000 +1 0.1724000 1.0000000 S 1 - 1 0.0393000 1.0000000 +1 0.0393000 1.0000000 S 1 - 1 0.0151000 1.0000000 +1 0.0151000 1.0000000 P 1 - 1 1.4680000 1.0000000 +1 1.4680000 1.0000000 P 1 - 1 0.4134000 1.0000000 +1 0.4134000 1.0000000 P 1 - 1 0.1458000 1.0000000 +1 0.1458000 1.0000000 P 1 - 1 0.0279000 1.0000000 +1 0.0279000 1.0000000 P 1 - 1 0.0113000 1.0000000 +1 0.0113000 1.0000000 BARIUM S 1 - 1 0.8699000 1.0000000 +1 0.8699000 1.0000000 S 1 - 1 0.6676000 1.0000000 +1 0.6676000 1.0000000 S 1 - 1 0.1982000 1.0000000 +1 0.1982000 1.0000000 S 1 - 1 0.0823000 1.0000000 +1 0.0823000 1.0000000 S 1 - 1 0.0231000 1.0000000 +1 0.0231000 1.0000000 P 1 - 1 1.6050000 1.0000000 +1 1.6050000 1.0000000 P 1 - 1 0.4790000 1.0000000 +1 0.4790000 1.0000000 P 1 - 1 0.1804000 1.0000000 +1 0.1804000 1.0000000 P 1 - 1 0.0476000 1.0000000 +1 0.0476000 1.0000000 P 1 - 1 0.0192000 1.0000000 +1 0.0192000 1.0000000 LANTHANUM S 1 - 1 0.9167000 1.0000000 +1 0.9167000 1.0000000 S 1 - 1 0.7427000 1.0000000 +1 0.7427000 1.0000000 S 1 - 1 0.2237000 1.0000000 +1 0.2237000 1.0000000 S 1 - 1 0.0792000 1.0000000 +1 0.0792000 1.0000000 S 1 - 1 0.0239000 1.0000000 +1 0.0239000 1.0000000 P 1 - 1 1.5540000 1.0000000 +1 1.5540000 1.0000000 P 1 - 1 0.5622000 1.0000000 +1 0.5622000 1.0000000 P 1 - 1 0.2125000 1.0000000 +1 0.2125000 1.0000000 P 1 - 1 0.0483000 1.0000000 +1 0.0483000 1.0000000 P 1 - 1 0.0179000 1.0000000 +1 0.0179000 1.0000000 D 1 - 1 0.4524000 1.0000000 +1 0.4524000 1.0000000 D 1 - 1 0.1602000 1.0000000 +1 0.1602000 1.0000000 D 1 - 1 0.0531000 1.0000000 +1 0.0531000 1.0000000 HAFNIUM S 1 - 1 1.9500000 1.0000000 +1 1.9500000 1.0000000 S 1 - 1 1.1830000 1.0000000 +1 1.1830000 1.0000000 S 1 - 1 0.3897000 1.0000000 +1 0.3897000 1.0000000 S 1 - 1 0.1656000 1.0000000 +1 0.1656000 1.0000000 S 1 - 1 0.0424000 1.0000000 +1 0.0424000 1.0000000 P 1 - 1 1.9720000 1.0000000 +1 1.9720000 1.0000000 P 1 - 1 1.3540000 1.0000000 +1 1.3540000 1.0000000 P 1 - 1 0.3427000 1.0000000 +1 0.3427000 1.0000000 P 1 - 1 0.0804000 1.0000000 +1 0.0804000 1.0000000 P 1 - 1 0.0274000 1.0000000 +1 0.0274000 1.0000000 D 1 - 1 0.8226000 1.0000000 +1 0.8226000 1.0000000 D 1 - 1 0.2585000 1.0000000 +1 0.2585000 1.0000000 D 1 - 1 0.0762000 1.0000000 +1 0.0762000 1.0000000 TANTALUM S 1 - 1 2.0440000 1.0000000 +1 2.0440000 1.0000000 S 1 - 1 1.2670000 1.0000000 +1 1.2670000 1.0000000 S 1 - 1 0.4157000 1.0000000 +1 0.4157000 1.0000000 S 1 - 1 0.1671000 1.0000000 +1 0.1671000 1.0000000 S 1 - 1 0.0482000 1.0000000 +1 0.0482000 1.0000000 P 1 - 1 2.5650000 1.0000000 +1 2.5650000 1.0000000 P 1 - 1 1.2290000 1.0000000 +1 1.2290000 1.0000000 P 1 - 1 0.4244000 1.0000000 +1 0.4244000 1.0000000 P 1 - 1 0.0840000 1.0000000 +1 0.0840000 1.0000000 P 1 - 1 0.0280000 1.0000000 +1 0.0280000 1.0000000 D 1 - 1 0.8948000 1.0000000 +1 0.8948000 1.0000000 D 1 - 1 0.2989000 1.0000000 +1 0.2989000 1.0000000 D 1 - 1 0.0935000 1.0000000 +1 0.0935000 1.0000000 TUNGSTEN S 1 - 1 2.1370000 1.0000000 +1 2.1370000 1.0000000 S 1 - 1 1.3470000 1.0000000 +1 1.3470000 1.0000000 S 1 - 1 0.4366000 1.0000000 +1 0.4366000 1.0000000 S 1 - 1 0.1883000 1.0000000 +1 0.1883000 1.0000000 S 1 - 1 0.0518000 1.0000000 +1 0.0518000 1.0000000 P 1 - 1 3.0050000 1.0000000 +1 3.0050000 1.0000000 P 1 - 1 1.2280000 1.0000000 +1 1.2280000 1.0000000 P 1 - 1 0.4010000 1.0000000 +1 0.4010000 1.0000000 P 1 - 1 0.0900000 1.0000000 +1 0.0900000 1.0000000 P 1 - 1 0.0280000 1.0000000 +1 0.0280000 1.0000000 D 1 - 1 0.9519000 1.0000000 +1 0.9519000 1.0000000 D 1 - 1 0.3270000 1.0000000 +1 0.3270000 1.0000000 D 1 - 1 0.1054000 1.0000000 +1 0.1054000 1.0000000 RHENIUM S 1 - 1 2.1850000 1.0000000 +1 2.1850000 1.0000000 S 1 - 1 1.4510000 1.0000000 +1 1.4510000 1.0000000 S 1 - 1 0.4585000 1.0000000 +1 0.4585000 1.0000000 S 1 - 1 0.2314000 1.0000000 +1 0.2314000 1.0000000 S 1 - 1 0.0566000 1.0000000 +1 0.0566000 1.0000000 P 1 - 1 3.3580000 1.0000000 +1 3.3580000 1.0000000 P 1 - 1 1.2710000 1.0000000 +1 1.2710000 1.0000000 P 1 - 1 0.4644000 1.0000000 +1 0.4644000 1.0000000 P 1 - 1 0.0890000 1.0000000 +1 0.0890000 1.0000000 P 1 - 1 0.0280000 1.0000000 +1 0.0280000 1.0000000 D 1 - 1 1.1160000 1.0000000 +1 1.1160000 1.0000000 D 1 - 1 0.4267000 1.0000000 +1 0.4267000 1.0000000 D 1 - 1 0.1378000 1.0000000 +1 0.1378000 1.0000000 OSMIUM S 1 - 1 2.2220000 1.0000000 +1 2.2220000 1.0000000 S 1 - 1 1.4960000 1.0000000 +1 1.4960000 1.0000000 S 1 - 1 0.4774000 1.0000000 +1 0.4774000 1.0000000 S 1 - 1 0.2437000 1.0000000 +1 0.2437000 1.0000000 S 1 - 1 0.0583000 1.0000000 +1 0.0583000 1.0000000 P 1 - 1 2.5180000 1.0000000 +1 2.5180000 1.0000000 P 1 - 1 1.4600000 1.0000000 +1 1.4600000 1.0000000 P 1 - 1 0.4923000 1.0000000 +1 0.4923000 1.0000000 P 1 - 1 0.0980000 1.0000000 +1 0.0980000 1.0000000 P 1 - 1 0.0290000 1.0000000 +1 0.0290000 1.0000000 D 1 - 1 1.1830000 1.0000000 +1 1.1830000 1.0000000 D 1 - 1 0.4492000 1.0000000 +1 0.4492000 1.0000000 D 1 - 1 0.1463000 1.0000000 +1 0.1463000 1.0000000 IRIDIUM S 1 - 1 2.3500000 1.0000000 +1 2.3500000 1.0000000 S 1 - 1 1.5820000 1.0000000 +1 1.5820000 1.0000000 S 1 - 1 0.5018000 1.0000000 +1 0.5018000 1.0000000 S 1 - 1 0.2500000 1.0000000 +1 0.2500000 1.0000000 S 1 - 1 0.0598000 1.0000000 +1 0.0598000 1.0000000 P 1 - 1 2.7920000 1.0000000 +1 2.7920000 1.0000000 P 1 - 1 1.5410000 1.0000000 +1 1.5410000 1.0000000 P 1 - 1 0.5100000 1.0000000 +1 0.5100000 1.0000000 P 1 - 1 0.0980000 1.0000000 +1 0.0980000 1.0000000 P 1 - 1 0.0290000 1.0000000 +1 0.0290000 1.0000000 D 1 - 1 1.2400000 1.0000000 +1 1.2400000 1.0000000 D 1 - 1 0.4647000 1.0000000 +1 0.4647000 1.0000000 D 1 - 1 0.1529000 1.0000000 +1 0.1529000 1.0000000 PLATINUM S 1 - 1 2.5470000 1.0000000 +1 2.5470000 1.0000000 S 1 - 1 1.6140000 1.0000000 +1 1.6140000 1.0000000 S 1 - 1 0.5167000 1.0000000 +1 0.5167000 1.0000000 S 1 - 1 0.2651000 1.0000000 +1 0.2651000 1.0000000 S 1 - 1 0.0580000 1.0000000 +1 0.0580000 1.0000000 P 1 - 1 2.9110000 1.0000000 +1 2.9110000 1.0000000 P 1 - 1 1.8360000 1.0000000 +1 1.8360000 1.0000000 P 1 - 1 0.5982000 1.0000000 +1 0.5982000 1.0000000 P 1 - 1 0.0996000 1.0000000 +1 0.0996000 1.0000000 P 1 - 1 0.0290000 1.0000000 +1 0.0290000 1.0000000 D 1 - 1 1.2430000 1.0000000 +1 1.2430000 1.0000000 D 1 - 1 0.4271000 1.0000000 +1 0.4271000 1.0000000 D 1 - 1 0.1370000 1.0000000 +1 0.1370000 1.0000000 GOLD S 1 - 1 2.8090000 1.0000000 +1 2.8090000 1.0000000 S 1 - 1 1.5950000 1.0000000 +1 1.5950000 1.0000000 S 1 - 1 0.5327000 1.0000000 +1 0.5327000 1.0000000 S 1 - 1 0.2826000 1.0000000 +1 0.2826000 1.0000000 S 1 - 1 0.0598000 1.0000000 +1 0.0598000 1.0000000 P 1 - 1 3.6840000 1.0000000 +1 3.6840000 1.0000000 P 1 - 1 1.6660000 1.0000000 +1 1.6660000 1.0000000 P 1 - 1 0.5989000 1.0000000 +1 0.5989000 1.0000000 P 1 - 1 0.0977000 1.0000000 +1 0.0977000 1.0000000 P 1 - 1 0.0279000 1.0000000 +1 0.0279000 1.0000000 D 1 - 1 1.2870000 1.0000000 +1 1.2870000 1.0000000 D 1 - 1 0.4335000 1.0000000 +1 0.4335000 1.0000000 D 1 - 1 0.1396000 1.0000000 +1 0.1396000 1.0000000 MERCURY S 1 - 1 0.5275000 1.0000000 +1 0.5275000 1.0000000 S 1 - 1 0.2334000 1.0000000 +1 0.2334000 1.0000000 S 1 - 1 0.0686100 1.0000000 +1 0.0686100 1.0000000 P 1 - 1 0.6503000 1.0000000 +1 0.6503000 1.0000000 P 1 - 1 0.1368000 1.0000000 +1 0.1368000 1.0000000 P 1 - 1 0.0425600 1.0000000 +1 0.0425600 1.0000000 D 1 - 1 1.4840000 1.0000000 +1 1.4840000 1.0000000 D 1 - 1 0.5605000 1.0000000 +1 0.5605000 1.0000000 D 1 - 1 0.1923000 1.0000000 +1 0.1923000 1.0000000 THALLIUM S 1 - 1 0.5355000 1.0000000 +1 0.5355000 1.0000000 S 1 - 1 0.3082000 1.0000000 +1 0.3082000 1.0000000 S 1 - 1 0.0818300 1.0000000 +1 0.0818300 1.0000000 P 1 - 1 0.7977000 1.0000000 +1 0.7977000 1.0000000 P 1 - 1 0.1498000 1.0000000 +1 0.1498000 1.0000000 P 1 - 1 0.0443500 1.0000000 +1 0.0443500 1.0000000 D 1 - 1 8.6550000 1.0000000 +1 8.6550000 1.0000000 D 1 - 1 1.4150000 1.0000000 +1 1.4150000 1.0000000 D 1 - 1 0.4442000 1.0000000 +1 0.4442000 1.0000000 LEAD S 1 - 1 0.5135000 1.0000000 +1 0.5135000 1.0000000 S 1 - 1 0.3756000 1.0000000 +1 0.3756000 1.0000000 S 1 - 1 0.0944000 1.0000000 +1 0.0944000 1.0000000 P 1 - 1 0.8748000 1.0000000 +1 0.8748000 1.0000000 P 1 - 1 0.1843000 1.0000000 +1 0.1843000 1.0000000 P 1 - 1 0.0598000 1.0000000 +1 0.0598000 1.0000000 BISMUTH S 1 - 1 0.5744000 1.0000000 +1 0.5744000 1.0000000 S 1 - 1 0.3851000 1.0000000 +1 0.3851000 1.0000000 S 1 - 1 0.1050000 1.0000000 +1 0.1050000 1.0000000 P 1 - 1 0.9105000 1.0000000 +1 0.9105000 1.0000000 P 1 - 1 0.2194000 1.0000000 +1 0.2194000 1.0000000 P 1 - 1 0.0745000 1.0000000 - +1 0.0745000 1.0000000 +$END +$ECP +NA-ECP GEN 10 2 +5 ----- d-ul potential ----- + -10.0000000 1 175.5502590 + -47.4902024 2 35.0516791 + -17.2283007 2 7.9060270 + -6.0637782 2 2.3365719 + -0.7299393 2 0.7799867 +5 ----- s-d potential ----- + 3.0000000 0 243.3605846 + 36.2847626 1 41.5764759 + 72.9304880 2 13.2649167 + 23.8401151 2 3.6797165 + 6.0123861 2 0.9764209 +6 ----- p-d potential ----- + 5.0000000 0 1257.2650682 + 117.4495683 1 189.6248810 + 423.3986704 2 54.5247759 + 109.3247297 2 13.7449955 + 31.3701656 2 3.6813579 + 7.1241813 2 0.9461106 +MG-ECP GEN 10 2 +5 ----- d-ul potential ----- + -10.0000000 1 237.5484804 + -55.8993968 2 47.7520367 + -20.1391957 2 10.7837852 + -7.0679107 2 3.1992124 + -0.8133109 2 1.0636953 +5 ----- s-d potential ----- + 3.0000000 0 348.3008631 + 44.0075660 1 59.4680133 + 107.3861344 2 19.0767582 + 35.8289088 2 5.2965613 + 10.1143435 2 1.3867373 +6 ----- p-d potential ----- + 5.0000000 0 1256.8739085 + 117.1053672 1 189.8608839 + 420.5972073 2 54.6949631 + 107.6122959 2 13.8990137 + 29.1002576 2 3.9597181 + 7.0875570 2 1.2552787 +AL-ECP GEN 10 2 +5 ----- d-ul potential ----- + -10.0000000 1 304.7291926 + -63.8079837 2 61.5299768 + -22.8972174 2 13.9259006 + -8.0063232 2 4.1463626 + -0.8829345 2 1.3715443 +5 ----- s-d potential ----- + 3.0000000 0 467.8437756 + 50.9705682 1 79.3992216 + 143.8716460 2 25.4035967 + 48.0055753 2 6.9954696 + 14.0114180 2 1.7860129 +6 ----- p-d potential ----- + 5.0000000 0 776.2717190 + 93.0595424 1 118.4992254 + 266.7686329 2 34.4107276 + 70.0725805 2 8.7859563 + 17.2290839 2 2.3406228 + 0.7105331 2 0.7398386 +SI-ECP GEN 10 2 +5 ----- d-ul potential ----- + -10.0000000 1 505.3137693 + -84.9236087 2 103.2221026 + -30.3299410 2 23.4569248 + -12.1049046 2 6.7505693 + -1.8945408 2 2.1603140 +5 ----- s-d potential ----- + 3.0000000 0 689.4910719 + 60.5206833 1 114.1728510 + 201.3086137 2 35.7424336 + 65.9399745 2 9.4529586 + 19.0300789 2 2.2543590 +6 ----- p-d potential ----- + 5.0000000 0 88.9379355 + 6.6413817 1 76.7773538 + 247.5972416 2 56.1480987 + 129.3715380 2 21.1874014 + 47.4617107 2 6.8277276 + 11.7376574 2 2.1001192 +P-ECP GEN 10 2 +5 ----- d-ul potential ----- + -10.0000000 1 462.1211423 + -79.4864658 2 93.6863701 + -28.3668251 2 21.2349094 + -9.8577589 2 6.3388415 + -1.0163783 2 2.0620684 +5 ----- s-d potential ----- + 3.0000000 0 78.0831823 + 12.9104154 1 58.9576810 + 150.0250298 2 36.0571255 + 71.7083146 2 11.2464453 + 23.0397012 2 2.6757561 +6 ----- p-d potential ----- + 5.0000000 0 75.1617880 + 6.3446507 1 57.4544041 + 198.5585104 2 47.9481748 + 111.1470820 2 18.4588360 + 40.3944144 2 5.9414190 + 6.4483233 2 1.8487507 +S-ECP GEN 10 2 +5 ----- d-ul potential ----- + -10.0000000 1 532.6685222 + -85.3593846 2 108.1342248 + -30.4513290 2 24.5697664 + -10.3745886 2 7.3702438 + -0.9899295 2 2.3712569 +5 ----- s-d potential ----- + 3.0000000 0 106.3176781 + 10.6284036 1 100.8245833 + 223.6360469 2 53.5858472 + 93.6460845 2 15.3706332 + 28.7609065 2 3.1778402 +6 ----- p-d potential ----- + 5.0000000 0 101.9709185 + 6.0969842 1 93.2808973 + 285.4425500 2 65.1431772 + 147.1448413 2 24.6347440 + 53.6569778 2 7.8120535 + 8.9249559 2 2.3112730 +CL-ECP GEN 10 2 +5 ----- d-ul potential ----- + -10.0000000 1 94.8130000 + 66.2729170 2 165.6440000 + -28.9685950 2 30.8317000 + -12.8663370 2 10.5841000 + -1.7102170 2 3.7704000 +5 ----- s-d potential ----- + 3.0000000 0 128.8391000 + 12.8528510 1 120.3786000 + 275.6723980 2 63.5622000 + 115.6777120 2 18.0695000 + 35.0606090 2 3.8142000 +6 ----- p-d potential ----- + 5.0000000 0 216.5263000 + 7.4794860 1 46.5723000 + 613.0320000 2 147.4685000 + 280.8006850 2 48.9869000 + 107.8788240 2 13.2096000 + 15.3439560 2 3.1831000 +AR-ECP GEN 10 2 +5 ----- d-ul potential ----- + -10.0000000 1 711.5242175 + -99.0606669 2 144.6708689 + -35.2711767 2 32.9246992 + -11.8151947 2 9.9103877 + -1.0453382 2 3.1328926 +5 ----- s-d potential ----- + 3.0000000 0 152.8553033 + 11.2465621 1 82.1424792 + 250.7412812 2 83.7154800 + 139.1606543 2 23.8557161 + 41.2897981 2 4.3128823 +6 ----- p-d potential ----- + 5.0000000 0 212.5573747 + 5.2787358 1 266.4884712 + 631.7135166 2 139.9222477 + 305.1649809 2 50.1097659 + 106.4807615 2 14.5537276 + 17.0215765 2 3.4828623 +K-ECP GEN 10 2 +5 ----- d-ul potential ----- + -10.0000000 1 1067.1081575 + -124.3469306 2 218.4185142 + -43.9937468 2 50.0433502 + -16.5946158 2 14.9374500 + -1.8728686 2 5.0996937 +3 ----- s-d potential ----- + 3.0000000 0 16.5503988 + 10.4828609 1 19.1641591 + 45.4561569 2 4.8910684 +5 ----- p-d potential ----- + 5.0000000 0 95.3645855 + 5.5748307 1 119.1209062 + 309.6493189 2 57.0795815 + 125.5951809 2 17.4450910 + 23.1977649 2 4.4636131 +CA-ECP GEN 10 2 +5 ----- d-ul potential ----- + -10.0000000 1 1270.4543808 + -136.3684190 2 260.2495057 + -48.3403600 2 59.7068501 + -18.5141902 2 17.6818150 + -2.2114740 2 5.9668207 +3 ----- s-d potential ----- + 3.0000000 0 18.6029912 + 11.7228027 1 21.4138971 + 54.2117561 2 5.6851879 +5 ----- p-d potential ----- + 5.0000000 0 134.7687233 + 5.1639340 1 181.8458004 + 442.8686022 2 80.9240132 + 175.0255989 2 23.3806993 + 28.8217434 2 5.1868564 +SC-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 237.3166528 + -48.9695553 2 42.6489004 + -8.7066044 2 10.6211229 +5 ----- s-d potential ----- + 3.0000000 0 69.2552324 + 17.0584559 1 58.8953416 + 167.9595412 2 27.2637459 + 179.8382113 2 5.4737304 + -121.1523144 2 5.1523607 +6 ----- p-d potential ----- + 5.0000000 0 77.2512970 + 6.1088195 1 44.4527155 + 192.9384914 2 53.6854752 + 127.2274755 2 18.9421170 + 68.0945974 2 4.7970573 + -41.6469108 2 4.4142925 +TI-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 265.3263909 + -51.8427816 2 47.7687815 + -9.1429145 2 11.8903334 +5 ----- s-d potential ----- + 3.0000000 0 81.4730696 + 19.4825579 1 72.6496724 + 207.3349279 2 31.8128213 + 235.6744501 2 6.1664468 + -166.8784387 2 5.8268347 +5 ----- p-d potential ----- + 5.0000000 0 50.2966943 + 5.5348822 1 63.5089754 + 177.8419384 2 26.0996084 + 107.4207153 2 5.6022573 + -71.9065902 2 5.2171069 +V-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 296.4487582 + -54.8909808 2 53.5015052 + -9.7010586 2 13.3204510 +5 ----- s-d potential ----- + 3.0000000 0 93.2193654 + 22.5345689 1 71.1029567 + 216.5634009 2 33.8766993 + 252.6822538 2 6.8691200 + -176.2671654 2 6.4804722 +5 ----- p-d potential ----- + 5.0000000 0 52.0953977 + 5.7003555 1 65.6778411 + 182.9054274 2 27.4703764 + 117.2756226 2 6.2352020 + -78.5829134 2 5.8139909 +CR-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 329.2720539 + -57.9409398 2 59.5487597 + -10.2623285 2 14.8265966 +5 ----- s-d potential ----- + 3.0000000 0 100.0260653 + 25.2534599 1 67.8468124 + 210.6472366 2 34.6771006 + 235.2819587 2 7.6757005 + -152.5343461 2 7.2077427 +5 ----- p-d potential ----- + 5.0000000 0 47.9723321 + 5.6390266 1 59.6224873 + 164.8362198 2 26.0432600 + 106.0168018 2 6.5582692 + -69.8585468 2 6.1268236 +MN-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 357.3914469 + -60.2990287 2 64.6477389 + -10.4217834 2 16.0960833 +5 ----- s-d potential ----- + 3.0000000 0 107.4127215 + 16.2591819 1 111.4958973 + 276.9373928 2 46.5568346 + 241.3174342 2 8.3688135 + -146.4635329 2 7.7237489 +5 ----- p-d potential ----- + 5.0000000 0 80.0415103 + 5.7589756 1 105.6043646 + 285.2918654 2 40.8300466 + 143.4222647 2 8.0098457 + -88.7031851 2 7.3390928 +FE-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 392.6149787 + -63.2667518 2 71.1756979 + -10.9613338 2 17.7320281 +5 ----- s-d potential ----- + 3.0000000 0 126.0571895 + 18.1729137 1 138.1264251 + 339.1231164 2 54.2098858 + 317.1068012 2 9.2837966 + -207.3421649 2 8.6289082 +5 ----- p-d potential ----- + 5.0000000 0 83.1759490 + 5.9535930 1 106.0559938 + 294.2665527 2 42.8284937 + 154.4244635 2 8.7701805 + -95.3164249 2 8.0397818 +CO-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 434.1076104 + -66.7240276 2 78.8402758 + -11.7192243 2 19.6037749 +4 ----- s-d potential ----- + 3.0000000 0 151.2307582 + 20.1553110 1 169.6790026 + 413.3762244 2 64.9909423 + 133.8727705 2 12.5076287 +4 ----- p-d potential ----- + 5.0000000 0 92.7319924 + 6.1892353 1 121.1910183 + 326.3215919 2 48.6265909 + 73.8788970 2 11.9966971 +NI-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 469.9324331 + -69.4084805 2 85.4236411 + -12.0951020 2 21.2674984 +4 ----- s-d potential ----- + 3.0000000 0 162.1686097 + 22.0253618 1 176.5333232 + 443.0181088 2 68.9562010 + 145.5696411 2 13.5792838 +4 ----- p-d potential ----- + 5.0000000 0 69.0181506 + 4.9882824 1 275.5955596 + 256.6945853 2 47.1315453 + 78.4754450 2 12.9874075 +CU-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 511.9951763 + -72.5548282 2 93.2801074 + -12.7450231 2 23.2206669 +4 ----- s-d potential ----- + 3.0000000 0 173.1180854 + 23.8351825 1 185.2419886 + 473.8930488 2 73.1517847 + 157.6345823 2 14.6884157 +4 ----- p-d potential ----- + 5.0000000 0 100.7191369 + 6.4990936 1 130.8345665 + 351.4605395 2 53.8683720 + 85.5016036 2 14.0989469 +ZN-ECP GEN 18 3 +5 ----- f-ul potential ----- + -18.0000000 1 386.7379660 + -124.3527403 2 72.8587359 + -30.6601822 2 15.9066170 + -10.6358989 2 4.3502340 + -0.7683623 2 1.2842199 +5 ----- s-f potential ----- + 3.0000000 0 19.0867858 + 22.5234225 1 5.0231080 + 48.4465942 2 1.2701744 + -44.5560119 2 1.0671287 + 12.9983958 2 0.9264190 +5 ----- p-f potential ----- + 5.0000000 0 43.4927750 + 20.7435589 1 20.8692669 + 90.3027158 2 21.7118378 + 74.6610316 2 6.3616915 + 9.8894424 2 1.2291195 +3 ----- d-f potential ----- + -4.8490359 2 13.5851800 + 3.6913379 2 9.8373050 + -0.5037319 2 0.8373113 +GA-ECP GEN 28 3 +5 ----- f-ul potential ----- + -28.0000000 1 260.9051184 + -161.6248634 2 50.4244564 + -49.2659751 2 10.7195520 + -16.9305942 2 3.1563995 + -1.5149893 2 0.9502385 +5 ----- s-f potential ----- + 3.0000000 0 339.0575995 + 93.8597449 1 95.9625227 + 308.6495485 2 30.0989360 + 94.7290607 2 7.8907039 + 27.0931066 2 2.1154234 +5 ----- p-f potential ----- + 5.0000000 0 30.1202708 + 22.8495315 1 14.6143825 + 43.3974907 2 12.4639433 + 48.6203923 2 5.1039219 + 14.7365483 2 1.6566033 +5 ----- d-f potential ----- + 3.0000000 0 32.2704306 + 24.2994834 1 10.9444004 + 35.4415813 2 4.5111791 + 9.1055575 2 1.5561710 + 0.9601121 2 0.5550926 +GE-ECP GEN 28 3 +5 ----- f-ul potential ----- + -28.0000000 1 318.2167583 + -180.9891676 2 61.5370967 + -55.0043909 2 13.2986899 + -19.7906526 2 3.8985215 + -1.8533572 2 1.2137666 +5 ----- s-f potential ----- + 3.0000000 0 205.1886932 + 65.2262558 1 68.9790278 + 225.2354522 2 27.9194879 + 94.0125472 2 8.5481650 + 29.9415005 2 2.3173734 +5 ----- p-f potential ----- + 5.0000000 0 33.2488002 + 23.4778157 1 15.7777247 + 45.0980414 2 14.9260722 + 56.3326957 2 5.8416394 + 16.6058640 2 1.8349575 +5 ----- d-f potential ----- + 3.0000000 0 42.0206343 + 23.7371518 1 19.2096363 + 56.4792249 2 9.4133917 + 25.8901835 2 3.3282907 + 3.0229836 2 0.8522331 +AS-ECP GEN 28 3 +5 ----- f-ul potential ----- + -28.0000000 1 375.4748803 + -198.3687357 2 72.6554769 + -60.4563798 2 15.9162677 + -22.3188274 2 4.6420251 + -2.1638290 2 1.4789182 +5 ----- s-f potential ----- + 3.0000000 0 105.8853870 + 31.8486777 1 62.5951846 + 200.9958215 2 34.5017431 + 102.6387604 2 10.3758594 + 34.1845359 2 2.5379347 +5 ----- p-f potential ----- + 5.0000000 0 37.6471440 + 24.2505747 1 17.2034665 + 48.9174963 2 18.9075709 + 66.5332259 2 6.8153452 + 19.6577666 2 2.0611853 +5 ----- d-f potential ----- + 3.0000000 0 52.0731335 + 23.3460712 1 28.0037824 + 80.7854919 2 14.7051208 + 40.2681347 2 4.7973194 + 4.8332790 2 1.1062763 +SE-ECP GEN 28 3 +5 ----- f-ul potential ----- + -28.0000000 1 433.1931336 + -214.3841762 2 83.8952157 + -65.6918782 2 18.5839139 + -24.6153932 2 5.3955286 + -2.4481497 2 1.7474326 +5 ----- s-f potential ----- + 3.0000000 0 202.8986193 + 62.0295390 1 78.3820487 + 258.8555984 2 35.0753037 + 118.7800153 2 10.8769543 + 38.2355279 2 2.8005941 +5 ----- p-f potential ----- + 5.0000000 0 44.3011875 + 24.7973458 1 20.3874206 + 63.7575640 2 23.1889948 + 79.0512831 2 7.9777664 + 22.9520183 2 2.2988146 +5 ----- d-f potential ----- + 3.0000000 0 73.3628263 + 22.4705907 1 48.3835618 + 140.5492887 2 25.6297211 + 63.5781835 2 7.1705822 + 7.0753614 2 1.3639538 +BR-ECP GEN 28 3 +4 ----- f-ul potential ----- + -28.0000000 1 213.6143969 + -134.9268852 2 41.0585380 + -41.9271913 2 8.7086530 + -5.9336420 2 2.6074661 +4 ----- s-f potential ----- + 3.0000000 0 54.1980682 + 27.3430642 1 32.9053558 + 118.8028847 2 13.6744890 + 43.4354876 2 3.0341152 +5 ----- p-f potential ----- + 5.0000000 0 54.2563340 + 25.0504252 1 26.0095593 + 92.6157463 2 28.2012995 + 95.8249016 2 9.4341061 + 26.2684983 2 2.5321764 +5 ----- d-f potential ----- + 3.0000000 0 87.6328721 + 22.5533557 1 61.7373377 + 178.1241988 2 32.4385104 + 76.9924162 2 8.7537199 + 9.4818270 2 1.6633189 +KR-ECP GEN 28 3 +4 ----- f-ul potential ----- + -28.0000000 1 237.5470853 + -143.4259955 2 45.7406754 + -44.3723838 2 9.7073237 + -6.2911252 2 2.9320738 +4 ----- s-f potential ----- + 3.0000000 0 70.7606918 + 37.1893647 1 33.6809745 + 132.2973958 2 13.8075281 + 47.9346985 2 3.3188254 +5 ----- p-f potential ----- + 5.0000000 0 57.7676804 + 26.1564008 1 27.6779453 + 96.3176501 2 30.4757449 + 103.6632794 2 10.3642639 + 31.0779315 2 2.8470827 +5 ----- d-f potential ----- + 3.0000000 0 85.3902277 + 24.4356537 1 36.0781993 + 85.7229402 2 38.0387668 + 91.6970578 2 10.6069882 + 11.8300709 2 1.9390148 +RB-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0364362 0 879.5983664 + -20.8033052 1 142.0188695 + -115.4661910 2 40.9346882 + -42.5061293 2 9.9084802 + -5.5247889 2 3.1556041 +4 ----- s-f potential ----- + 2.9747910 0 70.9807215 + 36.1170435 1 38.6949807 + 152.2741068 2 15.9082035 + 53.7151906 2 3.7152659 +5 ----- p-f potential ----- + 4.9551026 0 93.3058684 + 24.2726236 1 47.1221370 + 215.2341411 2 48.8050640 + 151.6687666 2 14.3784949 + 33.8750280 2 3.0547807 +4 ----- d-f potential ----- + 3.0465224 0 33.0477430 + 29.4243624 1 9.9601880 + 33.4431808 2 3.7403577 + 11.1029460 2 0.8124208 +SR-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0384323 0 782.3804631 + -20.6174271 1 124.6542338 + -101.1737744 2 36.9874966 + -38.7743603 2 9.8828819 + -4.6479243 2 3.2829588 +4 ----- s-f potential ----- + 2.9989022 0 59.3240631 + 25.6552669 1 55.2038472 + 183.1818533 2 20.4692092 + 58.4384739 2 3.9588141 +5 ----- p-f potential ----- + 4.9551189 0 92.1201991 + 25.4472367 1 46.8132559 + 203.8002780 2 48.6566432 + 155.0518740 2 14.9503238 + 39.3605192 2 3.4268785 +5 ----- d-f potential ----- + 3.0056451 0 65.8291301 + 26.7064119 1 32.7282621 + 74.5756901 2 21.1146030 + 63.1742121 2 9.1071292 + 20.2961162 2 2.8110754 +Y-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0404817 0 578.4310349 + -20.6194344 1 152.7792004 + -116.7522279 2 44.9301524 + -43.7975806 2 11.4587918 + -5.4247609 2 3.7523267 +4 ----- s-f potential ----- + 2.9801339 0 59.4715114 + 34.7834676 1 17.2173553 + 28.8453246 2 18.4797093 + 64.7642088 2 4.3276192 +4 ----- p-f potential ----- + 4.9885783 0 45.7271005 + 19.6506564 1 49.4595886 + 194.0943181 2 18.9952373 + 43.1349769 2 3.6603193 +5 ----- d-f potential ----- + 3.0066647 0 62.8268435 + 25.9879250 1 31.8897904 + 85.7172897 2 18.3646572 + 48.7792568 2 7.3062400 + 11.4535104 2 2.4051635 +ZR-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0425843 0 645.9321873 + -20.2222409 1 134.7547401 + -101.8695172 2 42.3074619 + -41.6195784 2 12.0003227 + -4.6986160 2 4.1260454 +3 ----- s-f potential ----- + 2.7910559 0 117.6251862 + 41.9489459 1 22.9646089 + 67.7271866 2 4.5225298 +4 ----- p-f potential ----- + 4.9911144 0 47.1953145 + 20.7193172 1 48.0356033 + 195.5867758 2 19.4541456 + 48.2877176 2 4.0512875 +5 ----- d-f potential ----- + 3.0049226 0 79.9073983 + 25.9377989 1 45.8263798 + 125.1244934 2 26.9903522 + 70.7634022 2 9.6835718 + 15.0492822 2 2.7995666 +NB-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0447401 0 342.9638405 + -20.0535100 1 139.9308014 + -103.7244021 2 43.3523405 + -41.0459165 2 12.4448533 + -4.2046219 2 4.3204837 +3 ----- s-f potential ----- + 2.7964669 0 112.8630617 + 42.8845786 1 22.9678676 + 75.1876966 2 4.9340673 +4 ----- p-f potential ----- + 4.9461846 0 63.6801963 + 24.8316376 1 23.0912429 + 137.9183292 2 24.4283647 + 50.9778471 2 4.2310090 +5 ----- d-f potential ----- + 3.0064059 0 99.3359636 + 25.5347458 1 64.0586472 + 178.9597452 2 37.0891011 + 92.9577490 2 12.0708574 + 18.4744256 2 3.1575323 +MO-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0469492 0 537.9667807 + -20.2080084 1 147.8982938 + -106.2116302 2 45.7358898 + -41.8107368 2 13.2911467 + -4.2054103 2 4.7059961 +3 ----- s-f potential ----- + 2.8063717 0 110.2991760 + 44.5162012 1 23.2014645 + 82.7785227 2 5.3530131 +4 ----- p-f potential ----- + 4.9420876 0 63.2901397 + 25.8604976 1 23.3315302 + 132.4708742 2 24.6759423 + 57.3149794 2 4.6493040 +5 ----- d-f potential ----- + 3.0054591 0 104.4839977 + 26.3637851 1 66.2307245 + 183.3849199 2 39.1283176 + 98.4453068 2 13.1164437 + 22.4901377 2 3.6280263 +TC-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0492115 0 501.1199409 + -20.1467308 1 150.2468844 + -105.5792880 2 46.7097914 + -41.5901197 2 13.9339014 + -3.9415111 2 4.9854069 +3 ----- s-f potential ----- + 2.8222374 0 108.1775995 + 46.7330708 1 23.6594351 + 90.5318657 2 5.7814977 +4 ----- p-f potential ----- + 4.9390782 0 63.3062014 + 26.9229631 1 23.6935532 + 128.5079796 2 25.0525854 + 63.7490250 2 5.0717084 +5 ----- d-f potential ----- + 2.9921902 0 102.7721397 + 28.1821379 1 45.6713756 + 89.0548465 2 48.2611997 + 121.1894325 2 15.7089115 + 25.5866973 2 3.9484576 +RU-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0515270 0 554.3796303 + -20.1816536 1 155.1066871 + -105.9966915 2 48.4976263 + -42.2166788 2 14.7701594 + -3.7675024 2 5.2077363 +5 ----- s-f potential ----- + 2.9578344 0 66.7118060 + 25.3748707 1 77.3503632 + 536.1262372 2 18.3571445 + -651.2057221 2 11.8404727 + 381.3816943 2 8.1179479 +5 ----- p-f potential ----- + 4.9651557 0 54.9937915 + 23.8861501 1 13.9399212 + 464.4631344 2 15.2118246 + -714.4451788 2 10.5460691 + 377.5503594 2 7.5539486 +4 ----- d-f potential ----- + 3.0352988 0 60.3444595 + 23.2901723 1 45.2100305 + 146.0926620 2 19.1190074 + 28.9129770 2 4.2712090 +RH-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0538958 0 600.3243032 + -20.1316282 1 157.6910176 + -105.3654121 2 49.8841995 + -42.3274370 2 15.5966895 + -3.6654043 2 5.5099296 +5 ----- s-f potential ----- + 2.9753728 0 59.3442526 + 25.1230306 1 83.7426061 + 626.0926145 2 18.4530248 + -812.2549385 2 12.4194606 + 467.3729340 2 8.8172913 +5 ----- p-f potential ----- + 4.9537213 0 53.4309068 + 20.4871116 1 65.6671843 + 598.0120139 2 16.8369862 + -718.4059028 2 11.3042136 + 382.8173151 2 8.0312444 +4 ----- d-f potential ----- + 3.0279532 0 64.3993653 + 24.7526516 1 43.4625053 + 142.6844289 2 19.4020301 + 32.1406857 2 4.6879328 +PD-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0563177 0 598.3336444 + -20.1288036 1 162.4298290 + -105.8197923 2 51.5714771 + -42.5733345 2 16.4888260 + -3.6165086 2 5.8287656 +5 ----- s-f potential ----- + 3.0003651 0 73.3806304 + 32.4350093 1 14.7550438 + 459.0830383 2 17.8350204 + -868.0629029 2 12.7111477 + 514.4726098 2 9.3292063 +5 ----- p-f potential ----- + 4.9593099 0 55.6689877 + 21.1711029 1 64.2337771 + 605.0560092 2 17.6254952 + -726.9641846 2 11.9058155 + 396.3274883 2 8.5100832 +5 ----- d-f potential ----- + 3.0508745 0 49.9994728 + 22.2506580 1 39.7477547 + 674.8357698 2 11.4321366 + -1040.8554048 2 9.1790080 + 505.9375147 2 7.5624429 +AG-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0587930 0 568.7006237 + -20.1145146 1 162.3579066 + -104.2733114 2 51.1025755 + -40.4539787 2 16.9205822 + -3.4420009 2 6.1669596 +5 ----- s-f potential ----- + 2.9861527 0 76.0974658 + 35.1576460 1 15.3327359 + 450.1809906 2 18.7715345 + -866.0248308 2 13.3663294 + 523.1110176 2 9.8236948 +5 ----- p-f potential ----- + 4.9640671 0 56.3318043 + 21.5028219 1 69.0609098 + 546.0275453 2 19.2717998 + -600.3822556 2 12.5770654 + 348.2949289 2 8.7956670 +5 ----- d-f potential ----- + 3.0467486 0 53.4641078 + 23.3656705 1 40.1975457 + 777.2540117 2 11.9086073 + -1238.8602423 2 9.7528183 + 608.0677121 2 8.1788997 +CD-ECP GEN 36 3 +7 ----- f-ul potential ----- + -0.0613214 0 350.0762490 + -24.9355593 1 81.1757778 + -87.7728765 2 24.7747818 + -19.0665030 2 12.5760330 + -16.1901254 2 4.9889712 + -3.9441254 2 1.8449910 + -0.3097476 2 0.5309494 +5 ----- s-f potential ----- + 2.9050102 0 54.5786193 + 39.6289198 1 16.0082316 + 57.4435790 2 5.2767462 + 90.2351166 2 0.9731070 + -71.7139236 2 0.9305646 +4 ----- p-f potential ----- + 1.9585463 0 41.3581766 + 37.5669844 1 12.1214982 + 44.0875104 2 3.4478806 + 12.5678599 2 0.9362175 +6 ----- d-f potential ----- + 2.9753499 0 85.3710499 + 24.7054373 1 73.0500781 + 218.2163143 2 28.4262887 + 118.9945370 2 3.9450158 + -82.4999671 2 3.5349379 + -0.2413758 2 0.6482194 +IN-ECP GEN 46 3 +5 ----- f-ul potential ----- + -0.0639031 0 0.1802071 + -29.9082901 1 33.0176528 + -63.3446824 2 9.7219749 + -19.0058428 2 2.3481578 + -2.5161921 2 0.7226853 +5 ----- s-f potential ----- + 3.2301607 0 173.1403228 + 76.7809140 1 58.2752431 + 245.4770760 2 21.1294304 + 79.2892721 2 5.9581061 + 26.4089460 2 1.4830272 +5 ----- p-f potential ----- + 4.4690290 0 35.9438033 + 43.6473399 1 11.2431083 + 50.7565406 2 3.5340830 + -48.6730017 2 1.4120937 + 58.7692653 2 1.2828947 +5 ----- d-f potential ----- + 3.1020770 0 42.6276817 + 36.5445090 1 14.5649330 + 48.8041808 2 5.5505378 + 19.4362361 2 1.8351485 + 3.9855647 2 0.5288122 +SN-ECP GEN 46 3 +5 ----- f-ul potential ----- + -0.0665380 0 0.2169021 + -29.7469416 1 33.3097182 + -61.8307278 2 9.8846832 + -18.9410634 2 2.5019593 + -2.2384982 2 0.7833323 +5 ----- s-f potential ----- + 2.9482777 0 155.6062293 + 63.7614718 1 56.5145464 + 230.5276788 2 22.6583648 + 85.0713314 2 6.5837080 + 28.8215644 2 1.5947702 +5 ----- p-f potential ----- + 2.6941946 0 40.4666705 + 44.8271079 1 13.6218440 + 57.6223370 2 4.1092688 + -44.6853312 2 1.5046137 + 57.1351815 2 1.3646762 +5 ----- d-f potential ----- + 3.0259297 0 60.1915052 + 39.5341071 1 20.4961142 + 68.4686504 2 8.4438328 + 29.1123764 2 2.6103790 + 5.8428577 2 0.6501317 +SB-ECP GEN 46 3 +6 ----- f-ul potential ----- + -0.0692261 0 227.2723558 + -31.5434712 1 77.1429882 + -115.8407306 2 26.0116501 + -42.0224212 2 9.1421159 + -20.0463938 2 2.9281082 + -2.8796028 2 0.9231136 +5 ----- s-f potential ----- + 2.9331303 0 116.0010888 + 44.1104819 1 59.6755065 + 228.0198050 2 27.6135849 + 92.5610162 2 7.8045081 + 31.2537244 2 1.6934418 +5 ----- p-f potential ----- + 4.9947369 0 27.8050796 + 38.0223860 1 10.3929685 + 62.0520654 2 3.6381067 + -49.5489389 2 1.9839681 + 51.3666000 2 1.5546562 +5 ----- d-f potential ----- + 2.9738470 0 83.2183030 + 41.6495825 1 30.3070501 + 104.5919562 2 13.2014120 + 42.3187857 2 3.6961611 + 7.9413503 2 0.7711144 +TE-ECP GEN 46 3 +6 ----- f-ul potential ----- + -0.0719675 0 285.0323292 + -31.3740754 1 75.9105798 + -112.9711996 2 26.1827859 + -41.9599185 2 9.0635141 + -19.1274006 2 2.9543257 + -2.2917778 2 0.9169942 +5 ----- s-f potential ----- + 2.9286639 0 188.3327504 + 68.9626773 1 68.6306921 + 276.9637063 2 27.4402195 + 104.4701765 2 7.8835282 + 34.8384805 2 1.8443362 +5 ----- p-f potential ----- + 4.9732188 0 54.0822795 + 38.8983634 1 28.5434714 + 137.3139246 2 16.8660857 + 69.7370323 2 5.5244176 + 22.7487178 2 1.4625225 +5 ----- d-f potential ----- + 3.1548778 0 34.5312648 + 33.1153649 1 11.2699366 + 210.3056318 2 2.2704361 + -321.1963746 2 1.7766992 + 152.4853001 2 1.4251666 +I-ECP GEN 46 3 +5 ----- f-ul potential ----- + -0.0747621 0 1.0715702 + -30.0811224 1 44.1936028 + -75.3722721 2 12.9367609 + -22.0563758 2 3.1956412 + -1.6979585 2 0.8589806 +5 ----- s-f potential ----- + 2.9380036 0 127.9202670 + 41.2471267 1 78.6211465 + 287.8680095 2 36.5146237 + 114.3758506 2 9.9065681 + 37.6547714 2 1.9420086 +5 ----- p-f potential ----- + 2.2222630 0 13.0035304 + 39.4090831 1 76.0331404 + 177.4075002 2 24.1961684 + 77.9889462 2 6.4053433 + 25.7547641 2 1.5851786 +5 ----- d-f potential ----- + 7.0524360 0 40.4278108 + 33.3041635 1 28.9084375 + 186.9453875 2 15.6268936 + 71.9688361 2 4.1442856 + 9.3630657 2 0.9377235 +XE-ECP GEN 46 3 +6 ----- f-ul potential ----- + -0.0776099 0 442.5138313 + -32.4332953 1 106.0005534 + -151.0853351 2 32.6123743 + -46.4977626 2 9.4739667 + -17.8080990 2 3.1147195 + -1.6481163 2 0.9194472 +5 ----- s-f potential ----- + 2.9170308 0 148.7400724 + 52.0620644 1 74.7687436 + 293.2865672 2 34.1548413 + 122.8610373 2 9.6899675 + 41.6867277 2 2.1065947 +5 ----- p-f potential ----- + 2.0968515 0 8.1495157 + 30.0220424 1 113.9235640 + 172.8757636 2 35.1266431 + 67.7609841 2 8.1449579 + 29.8970913 2 1.7187138 +5 ----- d-f potential ----- + 7.0414935 0 49.4518384 + 33.3391744 1 38.9480918 + 249.2893077 2 20.0161598 + 89.3576166 2 5.0614904 + 11.6206324 2 1.0672963 +CS-ECP GEN 46 3 +6 ----- f-ul potential ----- + -0.0805109 0 636.7840130 + -33.4311448 1 147.8912446 + -193.9270887 2 42.5724911 + -56.8301433 2 11.2427883 + -18.6504975 2 3.5689707 + -2.5411399 2 1.3107462 +3 ----- s-f potential ----- + 3.0499934 0 40.8648070 + 37.9677514 1 10.9329329 + 45.2340673 2 2.2294903 +4 ----- p-f potential ----- + 4.6406951 0 118.8598171 + 62.0313533 1 30.6847958 + 129.5909481 2 10.1762999 + 31.5186825 2 1.8272850 +4 ----- d-f potential ----- + 7.3054473 0 16.0081704 + 33.2785760 1 2.6488291 + 53.1296948 2 14.5555672 + 16.2118878 2 0.6703604 +BA-ECP GEN 46 3 +6 ----- f-ul potential ----- + -0.0834652 0 620.9690488 + -33.3257671 1 146.3648826 + -190.8607232 2 42.3207114 + -55.1984172 2 11.2135151 + -18.0236340 2 3.6963891 + -2.1978281 2 1.3169502 +4 ----- s-f potential ----- + 2.8131160 0 140.3669200 + 55.3050626 1 39.1436547 + 149.5513402 2 12.9553493 + 50.5078553 2 2.4308751 +5 ----- p-f potential ----- + 4.9191812 0 99.4922261 + 39.3872075 1 68.2711309 + 335.0753584 2 36.1518181 + 131.2535153 2 10.1051537 + 36.3175025 2 2.0232648 +5 ----- d-f potential ----- + 2.9764140 0 95.2752536 + 46.0571141 1 34.6604608 + 117.1658588 2 15.4891040 + 54.0130815 2 5.0015895 + 15.5784906 2 1.3236266 +LA-ECP GEN 46 3 +6 ----- f-ul potential ----- + -0.0864727 0 740.9166034 + -33.5168803 1 146.6571499 + -189.0709829 2 42.3585413 + -54.2464367 2 11.1647500 + -17.1351342 2 3.7556343 + -1.8092185 2 1.2871827 +4 ----- s-f potential ----- + 2.8894943 0 125.6862665 + 61.9521592 1 37.5768955 + 164.8074490 2 12.6954869 + 55.6954609 2 2.6276082 +4 ----- p-f potential ----- + 4.5978412 0 179.1782247 + 71.6719736 1 42.6195661 + 175.8965896 2 13.4135957 + 37.9136404 2 2.0950392 +5 ----- d-f potential ----- + 2.9705496 0 104.7682064 + 46.5239946 1 40.1930340 + 137.4078176 2 18.5050798 + 63.4945183 2 5.8051185 + 18.0998654 2 1.4583220 +HF-ECP GEN 60 4 +6 ----- g-ul potential ----- + -60.0000000 1 685.5502931 + -588.4980664 2 151.8080485 + -199.7748820 2 38.0522099 + -77.2365121 2 10.2057544 + -14.6532596 2 3.4376287 + -0.6762204 2 0.8997539 +7 ----- s-g potential ----- + 3.0000000 0 380.1096725 + 31.3395532 1 724.6234505 + 1251.6866138 2 281.4764603 + 700.8900106 2 89.3590988 + 266.0445845 2 22.9765773 + 465.0196155 2 3.6700035 + -369.5404568 2 3.4703000 +5 ----- p-g potential ----- + 2.0000000 0 228.3135771 + 60.2776972 1 64.0878447 + 192.2174983 2 20.5139289 + 339.6460089 2 3.1643736 + -266.1066543 2 2.9880924 +5 ----- d-g potential ----- + 3.0000000 0 143.7102399 + 54.6576760 1 63.1859170 + 217.5811427 2 32.0227449 + 125.1363084 2 10.7674922 + 37.6203195 2 3.1003260 +5 ----- f-g potential ----- + 4.0000000 0 85.0395853 + 49.6358393 1 41.8198820 + 178.4657222 2 19.6524967 + 82.0077173 2 6.0777120 + 6.3063943 2 1.4776693 +TA-ECP GEN 60 4 +6 ----- g-ul potential ----- + -60.0000000 1 768.2267533 + -629.7129313 2 173.5940218 + -221.1750503 2 43.7042268 + -83.4769683 2 11.6181319 + -17.8370275 2 4.0314618 + -0.8160609 2 1.0905378 +7 ----- s-g potential ----- + 3.0000000 0 365.4111559 + 33.9798985 1 697.1300915 + 1242.5776244 2 271.7810379 + 706.1663884 2 87.3074263 + 276.2464563 2 22.7492339 + 513.2283132 2 3.8680082 + -412.9601916 2 3.6718891 +5 ----- p-g potential ----- + 2.0000000 0 228.2107367 + 61.8174163 1 62.6185462 + 194.4975479 2 19.6465670 + 307.8346671 2 3.3651559 + -230.6346381 2 3.1497236 +5 ----- d-g potential ----- + 3.0000000 0 151.2755554 + 55.2670978 1 67.9794911 + 236.2957545 2 34.7474706 + 134.4755072 2 11.5656425 + 41.1401183 2 3.2930148 +5 ----- f-g potential ----- + 4.0000000 0 82.8368029 + 50.7533760 1 38.0719872 + 162.0312877 2 17.4547034 + 72.0619298 2 5.6785931 + 6.0009895 2 1.5814041 +W-ECP GEN 60 4 +6 ----- g-ul potential ----- + -60.0000000 1 839.4489120 + -664.1987920 2 192.8532482 + -238.6143651 2 48.6651974 + -88.4192407 2 12.9221727 + -20.6062326 2 4.5748890 + -0.9283792 2 1.2681796 +7 ----- s-g potential ----- + 3.0000000 0 313.4267518 + 39.1192967 1 699.3155462 + 1180.9692974 2 259.8923741 + 728.9564210 2 85.4999980 + 293.5591140 2 22.7635925 + 562.6731493 2 4.0764317 + -457.3807185 2 3.8827162 +5 ----- p-g potential ----- + 2.0000000 0 224.3926424 + 63.8948393 1 61.6736931 + 205.8901837 2 19.1469043 + 312.1427153 2 3.5565710 + -231.3961281 2 3.3263210 +5 ----- d-g potential ----- + 3.0000000 0 161.5278958 + 55.3315256 1 75.5814607 + 267.1976653 2 38.9115852 + 146.8485578 2 12.5426271 + 44.1055243 2 3.4615187 +5 ----- f-g potential ----- + 4.0000000 0 91.2102727 + 50.3065523 1 45.4152756 + 190.7363098 2 22.0452967 + 91.7605552 2 6.9810413 + 8.4247312 2 1.8380480 +RE-ECP GEN 60 4 +6 ----- g-ul potential ----- + -0.1497104 1 1833.8143836 + -1669.2555781 2 414.0589456 + -346.6661129 2 59.0349540 + -96.6684892 2 11.9177094 + -11.0738567 2 3.6531764 + -0.5798552 2 1.2764184 +7 ----- s-g potential ----- + 3.1497104 0 247.0023085 + 45.2969969 1 631.7195767 + 1116.4279585 2 249.2800441 + 793.6419065 2 84.2947315 + 318.2099193 2 23.0407912 + 586.3105025 2 4.2997111 + -475.6904164 2 4.0974390 +5 ----- p-g potential ----- + 2.1497104 0 193.6897726 + 64.2295736 1 56.9308394 + 218.8504607 2 18.7227602 + 344.4189168 2 3.7340020 + -260.4727267 2 3.5127483 +5 ----- d-g potential ----- + 3.1497104 0 126.2340824 + 46.5714868 1 80.7090826 + 304.3834595 2 42.5529714 + 157.1589652 2 13.4074494 + 48.5701211 2 3.6904228 +5 ----- f-g potential ----- + 3.9569610 0 112.7786459 + 52.3586781 1 56.7815968 + 236.0340824 2 28.5831966 + 116.5787266 2 8.5734158 + 11.1050530 2 2.0892721 +OS-ECP GEN 60 4 +5 ----- g-ul potential ----- + -0.1537293 1 848.8743292 + -1642.9695542 2 400.4640004 + -336.7954567 2 58.0359466 + -94.9839027 2 12.0454682 + -10.3516218 2 3.4442512 +6 ----- s-g potential ----- + 3.1537293 0 216.2672249 + 25.9948233 1 343.8582098 + 859.4865756 2 136.0523606 + 380.1376504 2 35.0389457 + 242.7010666 2 4.4724452 + -125.1753107 2 3.7675119 +5 ----- p-g potential ----- + 2.1537293 0 326.0600134 + 62.8684275 1 95.6330206 + 293.1322987 2 32.5261043 + 264.4648388 2 3.7699730 + -172.6420314 2 3.3895859 +5 ----- d-g potential ----- + 3.1537293 0 131.0319929 + 45.3399200 1 89.2464903 + 335.8575032 2 46.3976980 + 166.3037457 2 14.1866053 + 49.0237825 2 3.7668843 +5 ----- f-g potential ----- + 3.9557982 0 134.7368148 + 51.9521957 1 73.8771318 + 314.2555866 2 38.1030425 + 147.1839894 2 10.5337695 + 13.9622947 2 2.3338246 +IR-ECP GEN 60 4 +5 ----- g-ul potential ----- + -0.1578014 1 823.5880147 + -1517.5270446 2 364.6613336 + -316.5306529 2 55.7082801 + -91.8880941 2 12.0464544 + -9.2241773 2 3.5120610 +6 ----- s-g potential ----- + 3.1578014 0 188.0490770 + 26.8322577 1 340.4194712 + 800.4250007 2 128.2373673 + 369.4050683 2 33.8644961 + 242.4171899 2 4.7560005 + -118.2173282 2 3.9649974 +5 ----- p-g potential ----- + 2.1578014 0 289.7291139 + 61.9678610 1 87.4633789 + 269.0581986 2 30.4363766 + 231.1654793 2 4.0553412 + -133.6952667 2 3.5525341 +5 ----- d-g potential ----- + 3.1578014 0 136.4017106 + 45.9349803 1 95.0776925 + 359.0344668 2 49.2258410 + 176.4740119 2 15.0874145 + 54.5155286 2 4.0405764 +5 ----- f-g potential ----- + 3.9546197 0 127.3507908 + 52.9773655 1 66.2364374 + 274.8643383 2 34.4299229 + 137.2047338 2 10.1995721 + 14.8633305 2 2.5409702 +PT-ECP GEN 60 4 +5 ----- g-ul potential ----- + -0.1619268 1 728.9394056 + -1320.2873852 2 320.6567800 + -298.3178135 2 52.8680174 + -87.5837065 2 12.0280128 + -8.1493274 2 3.5238913 +6 ----- s-g potential ----- + 2.7334218 0 409.4437358 + 59.7024329 1 274.5419231 + 891.4589550 2 127.5658570 + 368.4467656 2 32.9036631 + 238.0263090 2 5.0593880 + -107.0556454 2 4.1506556 +4 ----- p-g potential ----- + 1.8878568 0 466.1728892 + 76.0138629 1 120.7888259 + 343.5511116 2 36.4118791 + 119.4911786 2 5.6985408 +5 ----- d-g potential ----- + 2.9343678 0 249.5650763 + 59.3306571 1 126.6678585 + 452.4445194 2 63.1430586 + 210.4769479 2 17.9059470 + 58.6254112 2 4.2239373 +5 ----- f-g potential ----- + 3.9534253 0 121.8158799 + 53.8555182 1 60.8757030 + 247.4305133 2 31.4767147 + 127.8187976 2 9.8811751 + 15.3772046 2 2.7319874 +AU-ECP GEN 60 4 +5 ----- g-ul potential ----- + -60.0000000 1 622.6287956 + -555.5292312 2 136.2843607 + -168.0019785 2 33.1549781 + -63.0399875 2 9.9894895 + -4.2516681 2 3.0481312 +6 ----- s-g potential ----- + 3.0000000 0 194.7374304 + 38.6020880 1 351.5327447 + 864.8370727 2 122.3270402 + 374.9935520 2 32.0914617 + 289.7910100 2 5.2451812 + -152.4532773 2 4.4916223 +4 ----- p-g potential ----- + 2.0000000 0 420.6158801 + 73.8885625 1 109.4417815 + 326.6729872 2 34.1714280 + 126.5814591 2 5.9879750 +5 ----- d-g potential ----- + 3.0000000 0 219.2666158 + 55.6793149 1 122.7297786 + 449.1987335 2 63.1063369 + 215.0269091 2 18.3684520 + 64.0840995 2 4.4972844 +5 ----- f-g potential ----- + 4.0000000 0 108.5506037 + 51.8065335 1 56.4795527 + 231.2183113 2 29.2069159 + 119.0047386 2 9.5440543 + 15.3424188 2 2.8965118 +HG-ECP GEN 68 4 +6 ----- g-ul potential ----- + -0.1703372 0 318.3460385 + -24.5189676 1 95.6187191 + -28.2305328 1 17.5652631 + -50.2160217 2 8.6336796 + -13.8325534 2 3.0025515 + -1.3977261 2 1.1004827 +5 ----- s-g potential ----- + 2.7440421 0 180.0082018 + 68.8671343 1 60.9782063 + 246.8006073 2 22.9444668 + 97.7864206 2 6.8681457 + 26.5465894 2 1.3345231 +6 ----- p-g potential ----- + 1.9446525 0 260.5481365 + 64.9315822 1 89.5728959 + 272.3521790 2 37.1461441 + 138.5794426 2 12.4960359 + 41.2158199 2 3.7833475 + 15.1712756 2 0.9041993 +6 ----- d-g potential ----- + 3.1153493 0 72.0586232 + 44.5580217 1 53.8768738 + 230.2588307 2 19.6556989 + 98.5271156 2 3.4386734 + -43.3718937 2 2.7552072 + -0.3260880 2 0.4923262 +6 ----- f-g potential ----- + 4.0027249 0 86.9008481 + 53.9600220 1 31.3844809 + 25.2756026 2 33.5683319 + 145.9184228 2 10.6046957 + 11.7637636 2 2.2121230 + -0.6759736 2 0.7670500 +TL-ECP GEN 68 4 +6 ----- g-ul potential ----- + -0.1746222 0 373.7910783 + -24.5858057 1 99.0222044 + -28.5214719 1 17.6844640 + -47.9977348 2 8.6281221 + -13.1733337 2 3.0353877 + -1.1972529 2 1.1191950 +5 ----- s-g potential ----- + 2.7960747 0 169.8812365 + 74.9062731 1 58.2434958 + 264.3323823 2 21.7281484 + 102.3427683 2 6.6359251 + 30.3054582 2 1.4615973 +6 ----- p-g potential ----- + 1.9719244 0 248.9438809 + 70.0368448 1 84.6601414 + 286.7645766 2 33.9674109 + 141.4003647 2 11.5239104 + 45.0490130 2 3.5354358 + 16.4655317 2 0.9512915 +6 ----- d-g potential ----- + 3.0725115 0 86.2036829 + 43.1809603 1 76.0280558 + 302.7696484 2 26.2846764 + 116.3041971 2 3.3191097 + -59.3066449 2 2.7009368 + -0.2462594 2 0.5492105 +6 ----- f-g potential ----- + 3.9888161 0 115.9461675 + 54.4481186 1 43.7443988 + 89.8756016 2 46.4937231 + 187.3744788 2 13.2848999 + 15.3552927 2 2.5347097 + -0.6439303 2 0.7670500 +PB-ECP GEN 78 4 +6 ----- g-ul potential ----- + -0.1789605 0 376.5803786 + -54.3972337 1 86.4840014 + -199.7061759 2 26.6784276 + -79.1223941 2 9.4261986 + -24.9869020 2 2.7101719 + -4.4397939 2 0.8792031 +6 ----- s-g potential ----- + 2.8115386 0 132.4248796 + 65.0367205 1 47.2376044 + 212.7868545 2 17.6312727 + 72.1053175 2 5.4744712 + 33.0140940 2 1.2634856 + -5.7708461 2 0.7651447 +6 ----- p-g potential ----- + 4.8754911 0 67.8966454 + 63.9148102 1 24.9898225 + 148.1064358 2 10.7052939 + 47.3106301 2 3.2792568 + 21.0306702 2 0.8452522 + -7.0930772 2 0.6416245 +6 ----- d-g potential ----- + 3.2161388 0 68.8336005 + 55.7386086 1 24.2815874 + 121.4168351 2 9.4532762 + 19.3456064 2 2.4788185 + 15.3675168 2 2.4789161 + 6.1298724 2 0.5551738 +6 ----- f-g potential ----- + 4.1353682 0 128.1021322 + 67.5128446 1 54.8029154 + 258.7373107 2 24.5529308 + 113.2478264 2 8.1144792 + 34.1680201 2 1.6931290 + -6.5531956 2 0.7670500 +BI-ECP GEN 78 4 +6 ----- g-ul potential ----- + -0.1833520 0 223.3091971 + -53.3389492 1 86.4699216 + -201.9117841 2 26.8492203 + -76.3115295 2 9.3823622 + -24.2578468 2 2.7614708 + -4.0319700 2 0.9423923 +6 ----- s-g potential ----- + 2.7916510 0 155.9783914 + 71.8553817 1 54.4591139 + 252.4327444 2 20.1794558 + 89.6045109 2 6.1273104 + 61.1744136 2 1.1805983 + -33.0471906 2 0.9932464 +6 ----- p-g potential ----- + 4.8462914 0 74.5091386 + 65.6883396 1 28.0487647 + 166.2619673 2 12.0168508 + 54.1393329 2 3.6914327 + 28.6204880 2 0.9080824 + -12.3452204 2 0.7394617 +6 ----- d-g potential ----- + 3.2183832 0 68.0856679 + 54.8952681 1 23.7250355 + 116.5540708 2 9.2437053 + 69.0760662 2 1.8452292 + -72.6410870 2 1.2209859 + 38.9400055 2 0.8740861 +6 ----- f-g potential ----- + 3.9864075 0 134.3538983 + 63.0262078 1 51.5812797 + 92.5259959 2 54.9307284 + 240.9973672 2 17.0475346 + 62.1844577 2 3.7702824 + -1.7251134 2 0.7670500 +$END diff --git a/data/basis/lanl08+ b/data/basis/lanl08+ index aea14663..1b0b6161 100644 --- a/data/basis/lanl08+ +++ b/data/basis/lanl08+ @@ -1,331 +1,518 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: LANL08+ +! Description: LANL08+ diffuse +! Role: orbital +! Version: 0 (Values from the Original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + SCANDIUM S 1 - 1 3.7170000 1.0000000 +1 3.7170000 1.0000000 S 1 - 1 1.0970000 1.0000000 +1 1.0970000 1.0000000 S 1 - 1 0.4164000 1.0000000 +1 0.4164000 1.0000000 S 1 - 1 0.0761000 1.0000000 +1 0.0761000 1.0000000 S 1 - 1 0.0284000 1.0000000 +1 0.0284000 1.0000000 P 1 - 1 10.4000000 1.0000000 +1 10.4000000 1.0000000 P 1 - 1 1.3110000 1.0000000 +1 1.3110000 1.0000000 P 1 - 1 0.4266000 1.0000000 +1 0.4266000 1.0000000 P 1 - 1 0.0470000 1.0000000 +1 0.0470000 1.0000000 P 1 - 1 0.0140000 1.0000000 +1 0.0140000 1.0000000 D 1 - 1 15.1300000 1.0000000 +1 15.1300000 1.0000000 D 1 - 1 4.2050000 1.0000000 +1 4.2050000 1.0000000 D 1 - 1 1.3030000 1.0000000 +1 1.3030000 1.0000000 D 1 - 1 0.3680000 1.0000000 +1 0.3680000 1.0000000 D 1 - 1 0.0812000 1.0000000 +1 0.0812000 1.0000000 D 1 - 1 0.0250000 1.0000000 +1 0.0250000 1.0000000 TITANIUM S 1 - 1 4.3720000 1.0000000 +1 4.3720000 1.0000000 S 1 - 1 1.0980000 1.0000000 +1 1.0980000 1.0000000 S 1 - 1 0.4178000 1.0000000 +1 0.4178000 1.0000000 S 1 - 1 0.0872000 1.0000000 +1 0.0872000 1.0000000 S 1 - 1 0.0314000 1.0000000 +1 0.0314000 1.0000000 P 1 - 1 12.5200000 1.0000000 +1 12.5200000 1.0000000 P 1 - 1 1.4910000 1.0000000 +1 1.4910000 1.0000000 P 1 - 1 0.4859000 1.0000000 +1 0.4859000 1.0000000 P 1 - 1 0.0530000 1.0000000 +1 0.0530000 1.0000000 P 1 - 1 0.0160000 1.0000000 +1 0.0160000 1.0000000 D 1 - 1 20.2100000 1.0000000 +1 20.2100000 1.0000000 D 1 - 1 5.4950000 1.0000000 +1 5.4950000 1.0000000 D 1 - 1 1.6990000 1.0000000 +1 1.6990000 1.0000000 D 1 - 1 0.4840000 1.0000000 +1 0.4840000 1.0000000 D 1 - 1 0.1157000 1.0000000 +1 0.1157000 1.0000000 D 1 - 1 0.0349000 1.0000000 +1 0.0349000 1.0000000 VANADIUM S 1 - 1 4.5900000 1.0000000 +1 4.5900000 1.0000000 S 1 - 1 1.4930000 1.0000000 +1 1.4930000 1.0000000 S 1 - 1 0.5570000 1.0000000 +1 0.5570000 1.0000000 S 1 - 1 0.0975000 1.0000000 +1 0.0975000 1.0000000 S 1 - 1 0.0342000 1.0000000 +1 0.0342000 1.0000000 P 1 - 1 13.7600000 1.0000000 +1 13.7600000 1.0000000 P 1 - 1 1.7120000 1.0000000 +1 1.7120000 1.0000000 P 1 - 1 0.5587000 1.0000000 +1 0.5587000 1.0000000 P 1 - 1 0.0590000 1.0000000 +1 0.0590000 1.0000000 P 1 - 1 0.0180000 1.0000000 +1 0.0180000 1.0000000 D 1 - 1 25.7000000 1.0000000 +1 25.7000000 1.0000000 D 1 - 1 6.5300000 1.0000000 +1 6.5300000 1.0000000 D 1 - 1 2.0780000 1.0000000 +1 2.0780000 1.0000000 D 1 - 1 0.6243000 1.0000000 +1 0.6243000 1.0000000 D 1 - 1 0.1542000 1.0000000 +1 0.1542000 1.0000000 D 1 - 1 0.0464000 1.0000000 +1 0.0464000 1.0000000 CHROMIUM S 1 - 1 5.3610000 1.0000000 +1 5.3610000 1.0000000 S 1 - 1 1.4490000 1.0000000 +1 1.4490000 1.0000000 S 1 - 1 0.5496000 1.0000000 +1 0.5496000 1.0000000 S 1 - 1 0.1052000 1.0000000 +1 0.1052000 1.0000000 S 1 - 1 0.0364000 1.0000000 +1 0.0364000 1.0000000 P 1 - 1 16.4200000 1.0000000 +1 16.4200000 1.0000000 P 1 - 1 1.9140000 1.0000000 +1 1.9140000 1.0000000 P 1 - 1 0.6241000 1.0000000 +1 0.6241000 1.0000000 P 1 - 1 0.0630000 1.0000000 +1 0.0630000 1.0000000 P 1 - 1 0.0190000 1.0000000 +1 0.0190000 1.0000000 D 1 - 1 28.9500000 1.0000000 +1 28.9500000 1.0000000 D 1 - 1 7.7080000 1.0000000 +1 7.7080000 1.0000000 D 1 - 1 2.4950000 1.0000000 +1 2.4950000 1.0000000 D 1 - 1 0.7655000 1.0000000 +1 0.7655000 1.0000000 D 1 - 1 0.1889000 1.0000000 +1 0.1889000 1.0000000 D 1 - 1 0.0587000 1.0000000 +1 0.0587000 1.0000000 MANGANESE S 1 - 1 5.9140000 1.0000000 +1 5.9140000 1.0000000 S 1 - 1 1.6050000 1.0000000 +1 1.6050000 1.0000000 S 1 - 1 0.6260000 1.0000000 +1 0.6260000 1.0000000 S 1 - 1 0.1115000 1.0000000 +1 0.1115000 1.0000000 S 1 - 1 0.0380000 1.0000000 +1 0.0380000 1.0000000 P 1 - 1 18.2000000 1.0000000 +1 18.2000000 1.0000000 P 1 - 1 2.1410000 1.0000000 +1 2.1410000 1.0000000 P 1 - 1 0.7009000 1.0000000 +1 0.7009000 1.0000000 P 1 - 1 0.0690000 1.0000000 +1 0.0690000 1.0000000 P 1 - 1 0.0210000 1.0000000 +1 0.0210000 1.0000000 D 1 - 1 32.2700000 1.0000000 +1 32.2700000 1.0000000 D 1 - 1 8.8750000 1.0000000 +1 8.8750000 1.0000000 D 1 - 1 2.8900000 1.0000000 +1 2.8900000 1.0000000 D 1 - 1 0.8761000 1.0000000 +1 0.8761000 1.0000000 D 1 - 1 0.2120000 1.0000000 +1 0.2120000 1.0000000 D 1 - 1 0.0670000 1.0000000 +1 0.0670000 1.0000000 IRON S 1 - 1 6.4220000 1.0000000 +1 6.4220000 1.0000000 S 1 - 1 1.8260000 1.0000000 +1 1.8260000 1.0000000 S 1 - 1 0.7135000 1.0000000 +1 0.7135000 1.0000000 S 1 - 1 0.1021000 1.0000000 +1 0.1021000 1.0000000 S 1 - 1 0.0363000 1.0000000 +1 0.0363000 1.0000000 P 1 - 1 19.4800000 1.0000000 +1 19.4800000 1.0000000 P 1 - 1 2.3890000 1.0000000 +1 2.3890000 1.0000000 P 1 - 1 0.7795000 1.0000000 +1 0.7795000 1.0000000 P 1 - 1 0.0740000 1.0000000 +1 0.0740000 1.0000000 P 1 - 1 0.0220000 1.0000000 +1 0.0220000 1.0000000 D 1 - 1 37.0800000 1.0000000 +1 37.0800000 1.0000000 D 1 - 1 10.1000000 1.0000000 +1 10.1000000 1.0000000 D 1 - 1 3.2200000 1.0000000 +1 3.2200000 1.0000000 D 1 - 1 0.9628000 1.0000000 +1 0.9628000 1.0000000 D 1 - 1 0.2262000 1.0000000 +1 0.2262000 1.0000000 D 1 - 1 0.0706000 1.0000000 +1 0.0706000 1.0000000 COBALT S 1 - 1 7.1760000 1.0000000 +1 7.1760000 1.0000000 S 1 - 1 2.0090000 1.0000000 +1 2.0090000 1.0000000 S 1 - 1 0.8055000 1.0000000 +1 0.8055000 1.0000000 S 1 - 1 0.1070000 1.0000000 +1 0.1070000 1.0000000 S 1 - 1 0.0375000 1.0000000 +1 0.0375000 1.0000000 P 1 - 1 21.3900000 1.0000000 +1 21.3900000 1.0000000 P 1 - 1 2.6500000 1.0000000 +1 2.6500000 1.0000000 P 1 - 1 0.8619000 1.0000000 +1 0.8619000 1.0000000 P 1 - 1 0.0800000 1.0000000 +1 0.0800000 1.0000000 P 1 - 1 0.0230000 1.0000000 +1 0.0230000 1.0000000 D 1 - 1 39.2500000 1.0000000 +1 39.2500000 1.0000000 D 1 - 1 10.7800000 1.0000000 +1 10.7800000 1.0000000 D 1 - 1 3.4960000 1.0000000 +1 3.4960000 1.0000000 D 1 - 1 1.0660000 1.0000000 +1 1.0660000 1.0000000 D 1 - 1 0.2606000 1.0000000 +1 0.2606000 1.0000000 D 1 - 1 0.0822000 1.0000000 +1 0.0822000 1.0000000 NICKEL S 1 - 1 7.6200000 1.0000000 +1 7.6200000 1.0000000 S 1 - 1 2.2940000 1.0000000 +1 2.2940000 1.0000000 S 1 - 1 0.8760000 1.0000000 +1 0.8760000 1.0000000 S 1 - 1 0.1153000 1.0000000 +1 0.1153000 1.0000000 S 1 - 1 0.0396000 1.0000000 +1 0.0396000 1.0000000 P 1 - 1 23.6600000 1.0000000 +1 23.6600000 1.0000000 P 1 - 1 2.8930000 1.0000000 +1 2.8930000 1.0000000 P 1 - 1 0.9435000 1.0000000 +1 0.9435000 1.0000000 P 1 - 1 0.0840000 1.0000000 +1 0.0840000 1.0000000 P 1 - 1 0.0240000 1.0000000 +1 0.0240000 1.0000000 D 1 - 1 42.7200000 1.0000000 +1 42.7200000 1.0000000 D 1 - 1 11.7600000 1.0000000 +1 11.7600000 1.0000000 D 1 - 1 3.8170000 1.0000000 +1 3.8170000 1.0000000 D 1 - 1 1.1690000 1.0000000 +1 1.1690000 1.0000000 D 1 - 1 0.2836000 1.0000000 +1 0.2836000 1.0000000 D 1 - 1 0.0898000 1.0000000 +1 0.0898000 1.0000000 COPPER S 1 - 1 8.1760000 1.0000000 +1 8.1760000 1.0000000 S 1 - 1 2.5680000 1.0000000 +1 2.5680000 1.0000000 S 1 - 1 0.9587000 1.0000000 +1 0.9587000 1.0000000 S 1 - 1 0.1153000 1.0000000 +1 0.1153000 1.0000000 S 1 - 1 0.0396000 1.0000000 +1 0.0396000 1.0000000 P 1 - 1 25.6300000 1.0000000 +1 25.6300000 1.0000000 P 1 - 1 3.1660000 1.0000000 +1 3.1660000 1.0000000 P 1 - 1 1.0230000 1.0000000 +1 1.0230000 1.0000000 P 1 - 1 0.0860000 1.0000000 +1 0.0860000 1.0000000 P 1 - 1 0.0240000 1.0000000 +1 0.0240000 1.0000000 D 1 - 1 41.3400000 1.0000000 +1 41.3400000 1.0000000 D 1 - 1 11.4200000 1.0000000 +1 11.4200000 1.0000000 D 1 - 1 3.8390000 1.0000000 +1 3.8390000 1.0000000 D 1 - 1 1.2300000 1.0000000 +1 1.2300000 1.0000000 D 1 - 1 0.3102000 1.0000000 +1 0.3102000 1.0000000 D 1 - 1 0.1010000 1.0000000 +1 0.1010000 1.0000000 ZINC S 1 - 1 0.7997000 1.0000000 +1 0.7997000 1.0000000 S 1 - 1 0.1752000 1.0000000 +1 0.1752000 1.0000000 S 1 - 1 0.0556000 1.0000000 +1 0.0556000 1.0000000 P 1 - 1 0.1202000 1.0000000 +1 0.1202000 1.0000000 P 1 - 1 0.0351000 1.0000000 +1 0.0351000 1.0000000 D 1 - 1 68.8500000 1.0000000 +1 68.8500000 1.0000000 D 1 - 1 18.3200000 1.0000000 +1 18.3200000 1.0000000 D 1 - 1 5.9220000 1.0000000 +1 5.9220000 1.0000000 D 1 - 1 1.9270000 1.0000000 +1 1.9270000 1.0000000 D 1 - 1 0.5528000 1.0000000 +1 0.5528000 1.0000000 D 1 - 1 0.1700000 1.0000000 - +1 0.1700000 1.0000000 +$END +$ECP +SC-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 237.3166528 + -48.9695553 2 42.6489004 + -8.7066044 2 10.6211229 +5 ----- s-d potential ----- + 3.0000000 0 69.2552324 + 17.0584559 1 58.8953416 + 167.9595412 2 27.2637459 + 179.8382113 2 5.4737304 + -121.1523144 2 5.1523607 +6 ----- p-d potential ----- + 5.0000000 0 77.2512970 + 6.1088195 1 44.4527155 + 192.9384914 2 53.6854752 + 127.2274755 2 18.9421170 + 68.0945974 2 4.7970573 + -41.6469108 2 4.4142925 +TI-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 265.3263909 + -51.8427816 2 47.7687815 + -9.1429145 2 11.8903334 +5 ----- s-d potential ----- + 3.0000000 0 81.4730696 + 19.4825579 1 72.6496724 + 207.3349279 2 31.8128213 + 235.6744501 2 6.1664468 + -166.8784387 2 5.8268347 +5 ----- p-d potential ----- + 5.0000000 0 50.2966943 + 5.5348822 1 63.5089754 + 177.8419384 2 26.0996084 + 107.4207153 2 5.6022573 + -71.9065902 2 5.2171069 +V-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 296.4487582 + -54.8909808 2 53.5015052 + -9.7010586 2 13.3204510 +5 ----- s-d potential ----- + 3.0000000 0 93.2193654 + 22.5345689 1 71.1029567 + 216.5634009 2 33.8766993 + 252.6822538 2 6.8691200 + -176.2671654 2 6.4804722 +5 ----- p-d potential ----- + 5.0000000 0 52.0953977 + 5.7003555 1 65.6778411 + 182.9054274 2 27.4703764 + 117.2756226 2 6.2352020 + -78.5829134 2 5.8139909 +CR-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 329.2720539 + -57.9409398 2 59.5487597 + -10.2623285 2 14.8265966 +5 ----- s-d potential ----- + 3.0000000 0 100.0260653 + 25.2534599 1 67.8468124 + 210.6472366 2 34.6771006 + 235.2819587 2 7.6757005 + -152.5343461 2 7.2077427 +5 ----- p-d potential ----- + 5.0000000 0 47.9723321 + 5.6390266 1 59.6224873 + 164.8362198 2 26.0432600 + 106.0168018 2 6.5582692 + -69.8585468 2 6.1268236 +MN-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 357.3914469 + -60.2990287 2 64.6477389 + -10.4217834 2 16.0960833 +5 ----- s-d potential ----- + 3.0000000 0 107.4127215 + 16.2591819 1 111.4958973 + 276.9373928 2 46.5568346 + 241.3174342 2 8.3688135 + -146.4635329 2 7.7237489 +5 ----- p-d potential ----- + 5.0000000 0 80.0415103 + 5.7589756 1 105.6043646 + 285.2918654 2 40.8300466 + 143.4222647 2 8.0098457 + -88.7031851 2 7.3390928 +FE-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 392.6149787 + -63.2667518 2 71.1756979 + -10.9613338 2 17.7320281 +5 ----- s-d potential ----- + 3.0000000 0 126.0571895 + 18.1729137 1 138.1264251 + 339.1231164 2 54.2098858 + 317.1068012 2 9.2837966 + -207.3421649 2 8.6289082 +5 ----- p-d potential ----- + 5.0000000 0 83.1759490 + 5.9535930 1 106.0559938 + 294.2665527 2 42.8284937 + 154.4244635 2 8.7701805 + -95.3164249 2 8.0397818 +CO-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 434.1076104 + -66.7240276 2 78.8402758 + -11.7192243 2 19.6037749 +4 ----- s-d potential ----- + 3.0000000 0 151.2307582 + 20.1553110 1 169.6790026 + 413.3762244 2 64.9909423 + 133.8727705 2 12.5076287 +4 ----- p-d potential ----- + 5.0000000 0 92.7319924 + 6.1892353 1 121.1910183 + 326.3215919 2 48.6265909 + 73.8788970 2 11.9966971 +NI-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 469.9324331 + -69.4084805 2 85.4236411 + -12.0951020 2 21.2674984 +4 ----- s-d potential ----- + 3.0000000 0 162.1686097 + 22.0253618 1 176.5333232 + 443.0181088 2 68.9562010 + 145.5696411 2 13.5792838 +4 ----- p-d potential ----- + 5.0000000 0 69.0181506 + 4.9882824 1 275.5955596 + 256.6945853 2 47.1315453 + 78.4754450 2 12.9874075 +CU-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 511.9951763 + -72.5548282 2 93.2801074 + -12.7450231 2 23.2206669 +4 ----- s-d potential ----- + 3.0000000 0 173.1180854 + 23.8351825 1 185.2419886 + 473.8930488 2 73.1517847 + 157.6345823 2 14.6884157 +4 ----- p-d potential ----- + 5.0000000 0 100.7191369 + 6.4990936 1 130.8345665 + 351.4605395 2 53.8683720 + 85.5016036 2 14.0989469 +ZN-ECP GEN 18 3 +5 ----- f-ul potential ----- + -18.0000000 1 386.7379660 + -124.3527403 2 72.8587359 + -30.6601822 2 15.9066170 + -10.6358989 2 4.3502340 + -0.7683623 2 1.2842199 +5 ----- s-f potential ----- + 3.0000000 0 19.0867858 + 22.5234225 1 5.0231080 + 48.4465942 2 1.2701744 + -44.5560119 2 1.0671287 + 12.9983958 2 0.9264190 +5 ----- p-f potential ----- + 5.0000000 0 43.4927750 + 20.7435589 1 20.8692669 + 90.3027158 2 21.7118378 + 74.6610316 2 6.3616915 + 9.8894424 2 1.2291195 +3 ----- d-f potential ----- + -4.8490359 2 13.5851800 + 3.6913379 2 9.8373050 + -0.5037319 2 0.8373113 +$END diff --git a/data/basis/lanl08d b/data/basis/lanl08d index ab02ba8c..5a55b501 100644 --- a/data/basis/lanl08d +++ b/data/basis/lanl08d @@ -1,253 +1,621 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: LANL08(d) +! Description: LANL08 + polarization and diffuse +! Role: orbital +! Version: 0 (Values from the Original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + SILICON S 1 - 1 1.2220000 1.0000000 +1 1.2220000 1.0000000 S 1 - 1 0.2595000 1.0000000 +1 0.2595000 1.0000000 S 1 - 1 0.0931000 1.0000000 +1 0.0931000 1.0000000 P 1 - 1 2.5800000 1.0000000 +1 2.5800000 1.0000000 P 1 - 1 0.2984000 1.0000000 +1 0.2984000 1.0000000 P 1 - 1 0.0885000 1.0000000 +1 0.0885000 1.0000000 P 1 - 1 0.0237000 1.0000000 +1 0.0237 1.0 D 1 - 1 0.2960000 1.0000000 +1 0.2960 1.0 PHOSPHORUS S 1 - 1 1.5160000 1.0000000 +1 1.5160000 1.0000000 S 1 - 1 0.3369000 1.0000000 +1 0.3369000 1.0000000 S 1 - 1 0.1211000 1.0000000 +1 0.1211000 1.0000000 P 1 - 1 3.7050000 1.0000000 +1 3.7050000 1.0000000 P 1 - 1 0.3934000 1.0000000 +1 0.3934000 1.0000000 P 1 - 1 0.1190000 1.0000000 +1 0.1190000 1.0000000 P 1 - 1 0.0298000 1.0000000 +1 0.0298 1.0 D 1 - 1 0.3640000 1.0000000 +1 0.3640 1.0 SULFUR S 1 - 1 1.8500000 1.0000000 +1 1.8500000 1.0000000 S 1 - 1 0.4035000 1.0000000 +1 0.4035000 1.0000000 S 1 - 1 0.1438000 1.0000000 +1 0.1438000 1.0000000 P 1 - 1 4.9450000 1.0000000 +1 4.9450000 1.0000000 P 1 - 1 0.4870000 1.0000000 +1 0.4870000 1.0000000 P 1 - 1 0.1379000 1.0000000 +1 0.1379000 1.0000000 P 1 - 1 0.0347000 1.0000000 +1 0.0347 1.0 D 1 - 1 0.4960000 1.0000000 +1 0.4960 1.0 CHLORINE S 1 - 1 2.2310000 1.0000000 +1 2.2310000 1.0000000 S 1 - 1 0.4720000 1.0000000 +1 0.4720000 1.0000000 S 1 - 1 0.1631000 1.0000000 +1 0.1631000 1.0000000 P 1 - 1 6.2960000 1.0000000 +1 6.2960000 1.0000000 P 1 - 1 0.6333000 1.0000000 +1 0.6333000 1.0000000 P 1 - 1 0.1819000 1.0000000 +1 0.1819000 1.0000000 P 1 - 1 0.0467000 1.0000000 +1 0.0467 1.0 D 1 - 1 0.6480000 1.0000000 +1 0.6480 1.0 GERMANIUM S 1 - 1 0.8935000 1.0000000 +1 0.8935000 1.0000000 S 1 - 1 0.4424000 1.0000000 +1 0.4424000 1.0000000 S 1 - 1 0.1162000 1.0000000 +1 0.1162000 1.0000000 P 1 - 1 1.8770000 1.0000000 +1 1.8770000 1.0000000 P 1 - 1 0.2623000 1.0000000 +1 0.2623000 1.0000000 P 1 - 1 0.0798000 1.0000000 +1 0.0798000 1.0000000 P 1 - 1 0.0209000 1.0000000 +1 0.0209 1.0 D 1 - 1 0.2460000 1.0000000 +1 0.2460 1.0 ARSENIC S 1 - 1 0.9635000 1.0000000 +1 0.9635000 1.0000000 S 1 - 1 0.5427000 1.0000000 +1 0.5427000 1.0000000 S 1 - 1 0.1407000 1.0000000 +1 0.1407000 1.0000000 P 1 - 1 2.0840000 1.0000000 +1 2.0840000 1.0000000 P 1 - 1 0.3224000 1.0000000 +1 0.3224000 1.0000000 P 1 - 1 0.1020000 1.0000000 +1 0.1020000 1.0000000 P 1 - 1 0.0263000 1.0000000 +1 0.0263 1.0 D 1 - 1 0.2860000 1.0000000 +1 0.2860 1.0 SELENIUM S 1 - 1 1.0330000 1.0000000 +1 1.0330000 1.0000000 S 1 - 1 0.6521000 1.0000000 +1 0.6521000 1.0000000 S 1 - 1 0.1660000 1.0000000 +1 0.1660000 1.0000000 P 1 - 1 2.3660000 1.0000000 +1 2.3660000 1.0000000 P 1 - 1 0.3833000 1.0000000 +1 0.3833000 1.0000000 P 1 - 1 0.1186000 1.0000000 +1 0.1186000 1.0000000 P 1 - 1 0.0328000 1.0000000 +1 0.0328 1.0 D 1 - 1 0.3630000 1.0000000 +1 0.3630 1.0 BROMINE S 1 - 1 1.1590000 1.0000000 +1 1.1590000 1.0000000 S 1 - 1 0.7107000 1.0000000 +1 0.7107000 1.0000000 S 1 - 1 0.1905000 1.0000000 +1 0.1905000 1.0000000 P 1 - 1 2.6910000 1.0000000 +1 2.6910000 1.0000000 P 1 - 1 0.4446000 1.0000000 +1 0.4446000 1.0000000 P 1 - 1 0.1377000 1.0000000 +1 0.1377000 1.0000000 P 1 - 1 0.0376000 1.0000000 +1 0.0376 1.0 D 1 - 1 0.4340000 1.0000000 +1 0.4340 1.0 TIN S 1 - 1 0.5418000 1.0000000 +1 0.5418000 1.0000000 S 1 - 1 0.3784000 1.0000000 +1 0.3784000 1.0000000 S 1 - 1 0.0926000 1.0000000 +1 0.0926000 1.0000000 P 1 - 1 1.0470000 1.0000000 +1 1.0470000 1.0000000 P 1 - 1 0.1932000 1.0000000 +1 0.1932000 1.0000000 P 1 - 1 0.0630000 1.0000000 +1 0.0630000 1.0000000 P 1 - 1 0.0174000 1.0000000 +1 0.0174 1.0 D 1 - 1 0.1860000 1.0000000 +1 0.1860 1.0 ANTIMONY S 1 - 1 0.5863000 1.0000000 +1 0.5863000 1.0000000 S 1 - 1 0.4293000 1.0000000 +1 0.4293000 1.0000000 S 1 - 1 0.1078000 1.0000000 +1 0.1078000 1.0000000 P 1 - 1 1.1110000 1.0000000 +1 1.1110000 1.0000000 P 1 - 1 0.2365000 1.0000000 +1 0.2365000 1.0000000 P 1 - 1 0.0800000 1.0000000 +1 0.0800000 1.0000000 P 1 - 1 0.0220000 1.0000000 +1 0.0220 1.0 D 1 - 1 0.2070000 1.0000000 +1 0.2070 1.0 TELLURIUM S 1 - 1 0.6938000 1.0000000 +1 0.6938000 1.0000000 S 1 - 1 0.4038000 1.0000000 +1 0.4038000 1.0000000 S 1 - 1 0.1165000 1.0000000 +1 0.1165000 1.0000000 P 1 - 1 1.2310000 1.0000000 +1 1.2310000 1.0000000 P 1 - 1 0.2756000 1.0000000 +1 0.2756000 1.0000000 P 1 - 1 0.0911000 1.0000000 +1 0.0911000 1.0000000 P 1 - 1 0.0274000 1.0000000 +1 0.0274 1.0 D 1 - 1 0.2500000 1.0000000 +1 0.2500 1.0 IODINE S 1 - 1 0.7242000 1.0000000 +1 0.7242000 1.0000000 S 1 - 1 0.4653000 1.0000000 +1 0.4653000 1.0000000 S 1 - 1 0.1336000 1.0000000 +1 0.1336000 1.0000000 P 1 - 1 1.2900000 1.0000000 +1 1.2900000 1.0000000 P 1 - 1 0.3180000 1.0000000 +1 0.3180000 1.0000000 P 1 - 1 0.1053000 1.0000000 +1 0.1053000 1.0000000 P 1 - 1 0.0308000 1.0000000 +1 0.0308 1.0 D 1 - 1 0.2940000 1.0000000 +1 0.2940 1.0 LEAD S 1 - 1 0.5135000 1.0000000 +1 0.5135000 1.0000000 S 1 - 1 0.3756000 1.0000000 +1 0.3756000 1.0000000 S 1 - 1 0.0944000 1.0000000 +1 0.0944000 1.0000000 P 1 - 1 0.8748000 1.0000000 +1 0.8748000 1.0000000 P 1 - 1 0.1843000 1.0000000 +1 0.1843000 1.0000000 P 1 - 1 0.0598000 1.0000000 +1 0.0598000 1.0000000 P 1 - 1 0.0168000 1.0000000 +1 0.0168 1.0 D 1 - 1 0.1790000 1.0000000 +1 0.1790 1.0 BISMUTH S 1 - 1 0.5744000 1.0000000 +1 0.5744000 1.0000000 S 1 - 1 0.3851000 1.0000000 +1 0.3851000 1.0000000 S 1 - 1 0.1050000 1.0000000 +1 0.1050000 1.0000000 P 1 - 1 0.9105000 1.0000000 +1 0.9105000 1.0000000 P 1 - 1 0.2194000 1.0000000 +1 0.2194000 1.0000000 P 1 - 1 0.0745000 1.0000000 +1 0.0745000 1.0000000 P 1 - 1 0.0204000 1.0000000 +1 0.0204 1.0 D 1 - 1 0.1920000 1.0000000 - +1 0.1920 1.0 +$END +$ECP +SI-ECP GEN 10 2 +5 ----- d-ul potential ----- + -10.0000000 1 505.3137693 + -84.9236087 2 103.2221026 + -30.3299410 2 23.4569248 + -12.1049046 2 6.7505693 + -1.8945408 2 2.1603140 +5 ----- s-d potential ----- + 3.0000000 0 689.4910719 + 60.5206833 1 114.1728510 + 201.3086137 2 35.7424336 + 65.9399745 2 9.4529586 + 19.0300789 2 2.2543590 +6 ----- p-d potential ----- + 5.0000000 0 88.9379355 + 6.6413817 1 76.7773538 + 247.5972416 2 56.1480987 + 129.3715380 2 21.1874014 + 47.4617107 2 6.8277276 + 11.7376574 2 2.1001192 +P-ECP GEN 10 2 +5 ----- d-ul potential ----- + -10.0000000 1 462.1211423 + -79.4864658 2 93.6863701 + -28.3668251 2 21.2349094 + -9.8577589 2 6.3388415 + -1.0163783 2 2.0620684 +5 ----- s-d potential ----- + 3.0000000 0 78.0831823 + 12.9104154 1 58.9576810 + 150.0250298 2 36.0571255 + 71.7083146 2 11.2464453 + 23.0397012 2 2.6757561 +6 ----- p-d potential ----- + 5.0000000 0 75.1617880 + 6.3446507 1 57.4544041 + 198.5585104 2 47.9481748 + 111.1470820 2 18.4588360 + 40.3944144 2 5.9414190 + 6.4483233 2 1.8487507 +S-ECP GEN 10 2 +5 ----- d-ul potential ----- + -10.0000000 1 532.6685222 + -85.3593846 2 108.1342248 + -30.4513290 2 24.5697664 + -10.3745886 2 7.3702438 + -0.9899295 2 2.3712569 +5 ----- s-d potential ----- + 3.0000000 0 106.3176781 + 10.6284036 1 100.8245833 + 223.6360469 2 53.5858472 + 93.6460845 2 15.3706332 + 28.7609065 2 3.1778402 +6 ----- p-d potential ----- + 5.0000000 0 101.9709185 + 6.0969842 1 93.2808973 + 285.4425500 2 65.1431772 + 147.1448413 2 24.6347440 + 53.6569778 2 7.8120535 + 8.9249559 2 2.3112730 +CL-ECP GEN 10 2 +5 ----- d-ul potential ----- + -10.0000000 1 94.8130000 + 66.2729170 2 165.6440000 + -28.9685950 2 30.8317000 + -12.8663370 2 10.5841000 + -1.7102170 2 3.7704000 +5 ----- s-d potential ----- + 3.0000000 0 128.8391000 + 12.8528510 1 120.3786000 + 275.6723980 2 63.5622000 + 115.6777120 2 18.0695000 + 35.0606090 2 3.8142000 +6 ----- p-d potential ----- + 5.0000000 0 216.5263000 + 7.4794860 1 46.5723000 + 613.0320000 2 147.4685000 + 280.8006850 2 48.9869000 + 107.8788240 2 13.2096000 + 15.3439560 2 3.1831000 +GE-ECP GEN 28 3 +5 ----- f-ul potential ----- + -28.0000000 1 318.2167583 + -180.9891676 2 61.5370967 + -55.0043909 2 13.2986899 + -19.7906526 2 3.8985215 + -1.8533572 2 1.2137666 +5 ----- s-f potential ----- + 3.0000000 0 205.1886932 + 65.2262558 1 68.9790278 + 225.2354522 2 27.9194879 + 94.0125472 2 8.5481650 + 29.9415005 2 2.3173734 +5 ----- p-f potential ----- + 5.0000000 0 33.2488002 + 23.4778157 1 15.7777247 + 45.0980414 2 14.9260722 + 56.3326957 2 5.8416394 + 16.6058640 2 1.8349575 +5 ----- d-f potential ----- + 3.0000000 0 42.0206343 + 23.7371518 1 19.2096363 + 56.4792249 2 9.4133917 + 25.8901835 2 3.3282907 + 3.0229836 2 0.8522331 +AS-ECP GEN 28 3 +5 ----- f-ul potential ----- + -28.0000000 1 375.4748803 + -198.3687357 2 72.6554769 + -60.4563798 2 15.9162677 + -22.3188274 2 4.6420251 + -2.1638290 2 1.4789182 +5 ----- s-f potential ----- + 3.0000000 0 105.8853870 + 31.8486777 1 62.5951846 + 200.9958215 2 34.5017431 + 102.6387604 2 10.3758594 + 34.1845359 2 2.5379347 +5 ----- p-f potential ----- + 5.0000000 0 37.6471440 + 24.2505747 1 17.2034665 + 48.9174963 2 18.9075709 + 66.5332259 2 6.8153452 + 19.6577666 2 2.0611853 +5 ----- d-f potential ----- + 3.0000000 0 52.0731335 + 23.3460712 1 28.0037824 + 80.7854919 2 14.7051208 + 40.2681347 2 4.7973194 + 4.8332790 2 1.1062763 +SE-ECP GEN 28 3 +5 ----- f-ul potential ----- + -28.0000000 1 433.1931336 + -214.3841762 2 83.8952157 + -65.6918782 2 18.5839139 + -24.6153932 2 5.3955286 + -2.4481497 2 1.7474326 +5 ----- s-f potential ----- + 3.0000000 0 202.8986193 + 62.0295390 1 78.3820487 + 258.8555984 2 35.0753037 + 118.7800153 2 10.8769543 + 38.2355279 2 2.8005941 +5 ----- p-f potential ----- + 5.0000000 0 44.3011875 + 24.7973458 1 20.3874206 + 63.7575640 2 23.1889948 + 79.0512831 2 7.9777664 + 22.9520183 2 2.2988146 +5 ----- d-f potential ----- + 3.0000000 0 73.3628263 + 22.4705907 1 48.3835618 + 140.5492887 2 25.6297211 + 63.5781835 2 7.1705822 + 7.0753614 2 1.3639538 +BR-ECP GEN 28 3 +4 ----- f-ul potential ----- + -28.0000000 1 213.6143969 + -134.9268852 2 41.0585380 + -41.9271913 2 8.7086530 + -5.9336420 2 2.6074661 +4 ----- s-f potential ----- + 3.0000000 0 54.1980682 + 27.3430642 1 32.9053558 + 118.8028847 2 13.6744890 + 43.4354876 2 3.0341152 +5 ----- p-f potential ----- + 5.0000000 0 54.2563340 + 25.0504252 1 26.0095593 + 92.6157463 2 28.2012995 + 95.8249016 2 9.4341061 + 26.2684983 2 2.5321764 +5 ----- d-f potential ----- + 3.0000000 0 87.6328721 + 22.5533557 1 61.7373377 + 178.1241988 2 32.4385104 + 76.9924162 2 8.7537199 + 9.4818270 2 1.6633189 +SN-ECP GEN 46 3 +5 ----- f-ul potential ----- + -0.0665380 0 0.2169021 + -29.7469416 1 33.3097182 + -61.8307278 2 9.8846832 + -18.9410634 2 2.5019593 + -2.2384982 2 0.7833323 +5 ----- s-f potential ----- + 2.9482777 0 155.6062293 + 63.7614718 1 56.5145464 + 230.5276788 2 22.6583648 + 85.0713314 2 6.5837080 + 28.8215644 2 1.5947702 +5 ----- p-f potential ----- + 2.6941946 0 40.4666705 + 44.8271079 1 13.6218440 + 57.6223370 2 4.1092688 + -44.6853312 2 1.5046137 + 57.1351815 2 1.3646762 +5 ----- d-f potential ----- + 3.0259297 0 60.1915052 + 39.5341071 1 20.4961142 + 68.4686504 2 8.4438328 + 29.1123764 2 2.6103790 + 5.8428577 2 0.6501317 +SB-ECP GEN 46 3 +6 ----- f-ul potential ----- + -0.0692261 0 227.2723558 + -31.5434712 1 77.1429882 + -115.8407306 2 26.0116501 + -42.0224212 2 9.1421159 + -20.0463938 2 2.9281082 + -2.8796028 2 0.9231136 +5 ----- s-f potential ----- + 2.9331303 0 116.0010888 + 44.1104819 1 59.6755065 + 228.0198050 2 27.6135849 + 92.5610162 2 7.8045081 + 31.2537244 2 1.6934418 +5 ----- p-f potential ----- + 4.9947369 0 27.8050796 + 38.0223860 1 10.3929685 + 62.0520654 2 3.6381067 + -49.5489389 2 1.9839681 + 51.3666000 2 1.5546562 +5 ----- d-f potential ----- + 2.9738470 0 83.2183030 + 41.6495825 1 30.3070501 + 104.5919562 2 13.2014120 + 42.3187857 2 3.6961611 + 7.9413503 2 0.7711144 +TE-ECP GEN 46 3 +6 ----- f-ul potential ----- + -0.0719675 0 285.0323292 + -31.3740754 1 75.9105798 + -112.9711996 2 26.1827859 + -41.9599185 2 9.0635141 + -19.1274006 2 2.9543257 + -2.2917778 2 0.9169942 +5 ----- s-f potential ----- + 2.9286639 0 188.3327504 + 68.9626773 1 68.6306921 + 276.9637063 2 27.4402195 + 104.4701765 2 7.8835282 + 34.8384805 2 1.8443362 +5 ----- p-f potential ----- + 4.9732188 0 54.0822795 + 38.8983634 1 28.5434714 + 137.3139246 2 16.8660857 + 69.7370323 2 5.5244176 + 22.7487178 2 1.4625225 +5 ----- d-f potential ----- + 3.1548778 0 34.5312648 + 33.1153649 1 11.2699366 + 210.3056318 2 2.2704361 + -321.1963746 2 1.7766992 + 152.4853001 2 1.4251666 +I-ECP GEN 46 3 +5 ----- f-ul potential ----- + -0.0747621 0 1.0715702 + -30.0811224 1 44.1936028 + -75.3722721 2 12.9367609 + -22.0563758 2 3.1956412 + -1.6979585 2 0.8589806 +5 ----- s-f potential ----- + 2.9380036 0 127.9202670 + 41.2471267 1 78.6211465 + 287.8680095 2 36.5146237 + 114.3758506 2 9.9065681 + 37.6547714 2 1.9420086 +5 ----- p-f potential ----- + 2.2222630 0 13.0035304 + 39.4090831 1 76.0331404 + 177.4075002 2 24.1961684 + 77.9889462 2 6.4053433 + 25.7547641 2 1.5851786 +5 ----- d-f potential ----- + 7.0524360 0 40.4278108 + 33.3041635 1 28.9084375 + 186.9453875 2 15.6268936 + 71.9688361 2 4.1442856 + 9.3630657 2 0.9377235 +PB-ECP GEN 78 4 +6 ----- g-ul potential ----- + -0.1789605 0 376.5803786 + -54.3972337 1 86.4840014 + -199.7061759 2 26.6784276 + -79.1223941 2 9.4261986 + -24.9869020 2 2.7101719 + -4.4397939 2 0.8792031 +6 ----- s-g potential ----- + 2.8115386 0 132.4248796 + 65.0367205 1 47.2376044 + 212.7868545 2 17.6312727 + 72.1053175 2 5.4744712 + 33.0140940 2 1.2634856 + -5.7708461 2 0.7651447 +6 ----- p-g potential ----- + 4.8754911 0 67.8966454 + 63.9148102 1 24.9898225 + 148.1064358 2 10.7052939 + 47.3106301 2 3.2792568 + 21.0306702 2 0.8452522 + -7.0930772 2 0.6416245 +6 ----- d-g potential ----- + 3.2161388 0 68.8336005 + 55.7386086 1 24.2815874 + 121.4168351 2 9.4532762 + 19.3456064 2 2.4788185 + 15.3675168 2 2.4789161 + 6.1298724 2 0.5551738 +6 ----- f-g potential ----- + 4.1353682 0 128.1021322 + 67.5128446 1 54.8029154 + 258.7373107 2 24.5529308 + 113.2478264 2 8.1144792 + 34.1680201 2 1.6931290 + -6.5531956 2 0.7670500 +BI-ECP GEN 78 4 +6 ----- g-ul potential ----- + -0.1833520 0 223.3091971 + -53.3389492 1 86.4699216 + -201.9117841 2 26.8492203 + -76.3115295 2 9.3823622 + -24.2578468 2 2.7614708 + -4.0319700 2 0.9423923 +6 ----- s-g potential ----- + 2.7916510 0 155.9783914 + 71.8553817 1 54.4591139 + 252.4327444 2 20.1794558 + 89.6045109 2 6.1273104 + 61.1744136 2 1.1805983 + -33.0471906 2 0.9932464 +6 ----- p-g potential ----- + 4.8462914 0 74.5091386 + 65.6883396 1 28.0487647 + 166.2619673 2 12.0168508 + 54.1393329 2 3.6914327 + 28.6204880 2 0.9080824 + -12.3452204 2 0.7394617 +6 ----- d-g potential ----- + 3.2183832 0 68.0856679 + 54.8952681 1 23.7250355 + 116.5540708 2 9.2437053 + 69.0760662 2 1.8452292 + -72.6410870 2 1.2209859 + 38.9400055 2 0.8740861 +6 ----- f-g potential ----- + 3.9864075 0 134.3538983 + 63.0262078 1 51.5812797 + 92.5259959 2 54.9307284 + 240.9973672 2 17.0475346 + 62.1844577 2 3.7702824 + -1.7251134 2 0.7670500 +$END diff --git a/data/basis/lanl08f b/data/basis/lanl08f index 1da02ac9..edd32b41 100644 --- a/data/basis/lanl08f +++ b/data/basis/lanl08f @@ -1,865 +1,1524 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: LANL08(f) +! Description: LANL08(f) +! Role: orbital +! Version: 0 (Values from the Original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + SCANDIUM S 1 - 1 3.7170000 1.0000000 +1 3.7170000 1.0000000 S 1 - 1 1.0970000 1.0000000 +1 1.0970000 1.0000000 S 1 - 1 0.4164000 1.0000000 +1 0.4164000 1.0000000 S 1 - 1 0.0761000 1.0000000 +1 0.0761000 1.0000000 S 1 - 1 0.0284000 1.0000000 +1 0.0284000 1.0000000 P 1 - 1 10.4000000 1.0000000 +1 10.4000000 1.0000000 P 1 - 1 1.3110000 1.0000000 +1 1.3110000 1.0000000 P 1 - 1 0.4266000 1.0000000 +1 0.4266000 1.0000000 P 1 - 1 0.0470000 1.0000000 +1 0.0470000 1.0000000 P 1 - 1 0.0140000 1.0000000 +1 0.0140000 1.0000000 D 1 - 1 15.1300000 1.0000000 +1 15.1300000 1.0000000 D 1 - 1 4.2050000 1.0000000 +1 4.2050000 1.0000000 D 1 - 1 1.3030000 1.0000000 +1 1.3030000 1.0000000 D 1 - 1 0.3680000 1.0000000 +1 0.3680000 1.0000000 D 1 - 1 0.0812000 1.0000000 +1 0.0812000 1.0000000 F 1 - 1 1.3350000 1.0000000 +1 1.3350000 1.0000000 TITANIUM S 1 - 1 4.3720000 1.0000000 +1 4.3720000 1.0000000 S 1 - 1 1.0980000 1.0000000 +1 1.0980000 1.0000000 S 1 - 1 0.4178000 1.0000000 +1 0.4178000 1.0000000 S 1 - 1 0.0872000 1.0000000 +1 0.0872000 1.0000000 S 1 - 1 0.0314000 1.0000000 +1 0.0314000 1.0000000 P 1 - 1 12.5200000 1.0000000 +1 12.5200000 1.0000000 P 1 - 1 1.4910000 1.0000000 +1 1.4910000 1.0000000 P 1 - 1 0.4859000 1.0000000 +1 0.4859000 1.0000000 P 1 - 1 0.0530000 1.0000000 +1 0.0530000 1.0000000 P 1 - 1 0.0160000 1.0000000 +1 0.0160000 1.0000000 D 1 - 1 20.2100000 1.0000000 +1 20.2100000 1.0000000 D 1 - 1 5.4950000 1.0000000 +1 5.4950000 1.0000000 D 1 - 1 1.6990000 1.0000000 +1 1.6990000 1.0000000 D 1 - 1 0.4840000 1.0000000 +1 0.4840000 1.0000000 D 1 - 1 0.1157000 1.0000000 +1 0.1157000 1.0000000 F 1 - 1 1.5060000 1.0000000 +1 1.5060000 1.0000000 VANADIUM S 1 - 1 4.5900000 1.0000000 +1 4.5900000 1.0000000 S 1 - 1 1.4930000 1.0000000 +1 1.4930000 1.0000000 S 1 - 1 0.5570000 1.0000000 +1 0.5570000 1.0000000 S 1 - 1 0.0975000 1.0000000 +1 0.0975000 1.0000000 S 1 - 1 0.0342000 1.0000000 +1 0.0342000 1.0000000 P 1 - 1 13.7600000 1.0000000 +1 13.7600000 1.0000000 P 1 - 1 1.7120000 1.0000000 +1 1.7120000 1.0000000 P 1 - 1 0.5587000 1.0000000 +1 0.5587000 1.0000000 P 1 - 1 0.0590000 1.0000000 +1 0.0590000 1.0000000 P 1 - 1 0.0180000 1.0000000 +1 0.0180000 1.0000000 D 1 - 1 25.7000000 1.0000000 +1 25.7000000 1.0000000 D 1 - 1 6.5300000 1.0000000 +1 6.5300000 1.0000000 D 1 - 1 2.0780000 1.0000000 +1 2.0780000 1.0000000 D 1 - 1 0.6243000 1.0000000 +1 0.6243000 1.0000000 D 1 - 1 0.1542000 1.0000000 +1 0.1542000 1.0000000 F 1 - 1 1.7510000 1.0000000 +1 1.7510000 1.0000000 CHROMIUM S 1 - 1 5.3610000 1.0000000 +1 5.3610000 1.0000000 S 1 - 1 1.4490000 1.0000000 +1 1.4490000 1.0000000 S 1 - 1 0.5496000 1.0000000 +1 0.5496000 1.0000000 S 1 - 1 0.1052000 1.0000000 +1 0.1052000 1.0000000 S 1 - 1 0.0364000 1.0000000 +1 0.0364000 1.0000000 P 1 - 1 16.4200000 1.0000000 +1 16.4200000 1.0000000 P 1 - 1 1.9140000 1.0000000 +1 1.9140000 1.0000000 P 1 - 1 0.6241000 1.0000000 +1 0.6241000 1.0000000 P 1 - 1 0.0630000 1.0000000 +1 0.0630000 1.0000000 P 1 - 1 0.0190000 1.0000000 +1 0.0190000 1.0000000 D 1 - 1 28.9500000 1.0000000 +1 28.9500000 1.0000000 D 1 - 1 7.7080000 1.0000000 +1 7.7080000 1.0000000 D 1 - 1 2.4950000 1.0000000 +1 2.4950000 1.0000000 D 1 - 1 0.7655000 1.0000000 +1 0.7655000 1.0000000 D 1 - 1 0.1889000 1.0000000 +1 0.1889000 1.0000000 F 1 - 1 1.9410000 1.0000000 +1 1.9410000 1.0000000 MANGANESE S 1 - 1 5.9140000 1.0000000 +1 5.9140000 1.0000000 S 1 - 1 1.6050000 1.0000000 +1 1.6050000 1.0000000 S 1 - 1 0.6260000 1.0000000 +1 0.6260000 1.0000000 S 1 - 1 0.1115000 1.0000000 +1 0.1115000 1.0000000 S 1 - 1 0.0380000 1.0000000 +1 0.0380000 1.0000000 P 1 - 1 18.2000000 1.0000000 +1 18.2000000 1.0000000 P 1 - 1 2.1410000 1.0000000 +1 2.1410000 1.0000000 P 1 - 1 0.7009000 1.0000000 +1 0.7009000 1.0000000 P 1 - 1 0.0690000 1.0000000 +1 0.0690000 1.0000000 P 1 - 1 0.0210000 1.0000000 +1 0.0210000 1.0000000 D 1 - 1 32.2700000 1.0000000 +1 32.2700000 1.0000000 D 1 - 1 8.8750000 1.0000000 +1 8.8750000 1.0000000 D 1 - 1 2.8900000 1.0000000 +1 2.8900000 1.0000000 D 1 - 1 0.8761000 1.0000000 +1 0.8761000 1.0000000 D 1 - 1 0.2120000 1.0000000 +1 0.2120000 1.0000000 F 1 - 1 2.1950000 1.0000000 +1 2.1950000 1.0000000 IRON S 1 - 1 6.4220000 1.0000000 +1 6.4220000 1.0000000 S 1 - 1 1.8260000 1.0000000 +1 1.8260000 1.0000000 S 1 - 1 0.7135000 1.0000000 +1 0.7135000 1.0000000 S 1 - 1 0.1021000 1.0000000 +1 0.1021000 1.0000000 S 1 - 1 0.0363000 1.0000000 +1 0.0363000 1.0000000 P 1 - 1 19.4800000 1.0000000 +1 19.4800000 1.0000000 P 1 - 1 2.3890000 1.0000000 +1 2.3890000 1.0000000 P 1 - 1 0.7795000 1.0000000 +1 0.7795000 1.0000000 P 1 - 1 0.0740000 1.0000000 +1 0.0740000 1.0000000 P 1 - 1 0.0220000 1.0000000 +1 0.0220000 1.0000000 D 1 - 1 37.0800000 1.0000000 +1 37.0800000 1.0000000 D 1 - 1 10.1000000 1.0000000 +1 10.1000000 1.0000000 D 1 - 1 3.2200000 1.0000000 +1 3.2200000 1.0000000 D 1 - 1 0.9628000 1.0000000 +1 0.9628000 1.0000000 D 1 - 1 0.2262000 1.0000000 +1 0.2262000 1.0000000 F 1 - 1 2.4620000 1.0000000 +1 2.4620000 1.0000000 COBALT S 1 - 1 7.1760000 1.0000000 +1 7.1760000 1.0000000 S 1 - 1 2.0090000 1.0000000 +1 2.0090000 1.0000000 S 1 - 1 0.8055000 1.0000000 +1 0.8055000 1.0000000 S 1 - 1 0.1070000 1.0000000 +1 0.1070000 1.0000000 S 1 - 1 0.0375000 1.0000000 +1 0.0375000 1.0000000 P 1 - 1 21.3900000 1.0000000 +1 21.3900000 1.0000000 P 1 - 1 2.6500000 1.0000000 +1 2.6500000 1.0000000 P 1 - 1 0.8619000 1.0000000 +1 0.8619000 1.0000000 P 1 - 1 0.0800000 1.0000000 +1 0.0800000 1.0000000 P 1 - 1 0.0230000 1.0000000 +1 0.0230000 1.0000000 D 1 - 1 39.2500000 1.0000000 +1 39.2500000 1.0000000 D 1 - 1 10.7800000 1.0000000 +1 10.7800000 1.0000000 D 1 - 1 3.4960000 1.0000000 +1 3.4960000 1.0000000 D 1 - 1 1.0660000 1.0000000 +1 1.0660000 1.0000000 D 1 - 1 0.2606000 1.0000000 +1 0.2606000 1.0000000 F 1 - 1 2.7800000 1.0000000 +1 2.7800000 1.0000000 NICKEL S 1 - 1 7.6200000 1.0000000 +1 7.6200000 1.0000000 S 1 - 1 2.2940000 1.0000000 +1 2.2940000 1.0000000 S 1 - 1 0.8760000 1.0000000 +1 0.8760000 1.0000000 S 1 - 1 0.1153000 1.0000000 +1 0.1153000 1.0000000 S 1 - 1 0.0396000 1.0000000 +1 0.0396000 1.0000000 P 1 - 1 23.6600000 1.0000000 +1 23.6600000 1.0000000 P 1 - 1 2.8930000 1.0000000 +1 2.8930000 1.0000000 P 1 - 1 0.9435000 1.0000000 +1 0.9435000 1.0000000 P 1 - 1 0.0840000 1.0000000 +1 0.0840000 1.0000000 P 1 - 1 0.0240000 1.0000000 +1 0.0240000 1.0000000 D 1 - 1 42.7200000 1.0000000 +1 42.7200000 1.0000000 D 1 - 1 11.7600000 1.0000000 +1 11.7600000 1.0000000 D 1 - 1 3.8170000 1.0000000 +1 3.8170000 1.0000000 D 1 - 1 1.1690000 1.0000000 +1 1.1690000 1.0000000 D 1 - 1 0.2836000 1.0000000 +1 0.2836000 1.0000000 F 1 - 1 3.1300000 1.0000000 +1 3.1300000 1.0000000 COPPER S 1 - 1 8.1760000 1.0000000 +1 8.1760000 1.0000000 S 1 - 1 2.5680000 1.0000000 +1 2.5680000 1.0000000 S 1 - 1 0.9587000 1.0000000 +1 0.9587000 1.0000000 S 1 - 1 0.1153000 1.0000000 +1 0.1153000 1.0000000 S 1 - 1 0.0396000 1.0000000 +1 0.0396000 1.0000000 P 1 - 1 25.6300000 1.0000000 +1 25.6300000 1.0000000 P 1 - 1 3.1660000 1.0000000 +1 3.1660000 1.0000000 P 1 - 1 1.0230000 1.0000000 +1 1.0230000 1.0000000 P 1 - 1 0.0860000 1.0000000 +1 0.0860000 1.0000000 P 1 - 1 0.0240000 1.0000000 +1 0.0240000 1.0000000 D 1 - 1 41.3400000 1.0000000 +1 41.3400000 1.0000000 D 1 - 1 11.4200000 1.0000000 +1 11.4200000 1.0000000 D 1 - 1 3.8390000 1.0000000 +1 3.8390000 1.0000000 D 1 - 1 1.2300000 1.0000000 +1 1.2300000 1.0000000 D 1 - 1 0.3102000 1.0000000 +1 0.3102000 1.0000000 F 1 - 1 3.5250000 1.0000000 +1 3.5250000 1.0000000 YTTRIUM S 1 - 1 1.7510000 1.0000000 +1 1.7510000 1.0000000 S 1 - 1 1.1430000 1.0000000 +1 1.1430000 1.0000000 S 1 - 1 0.3581000 1.0000000 +1 0.3581000 1.0000000 S 1 - 1 0.1058000 1.0000000 +1 0.1058000 1.0000000 S 1 - 1 0.0318000 1.0000000 +1 0.0318000 1.0000000 P 1 - 1 3.8840000 1.0000000 +1 3.8840000 1.0000000 P 1 - 1 0.7660000 1.0000000 +1 0.7660000 1.0000000 P 1 - 1 0.2890000 1.0000000 +1 0.2890000 1.0000000 P 1 - 1 0.0629000 1.0000000 +1 0.0629000 1.0000000 P 1 - 1 0.0223000 1.0000000 +1 0.0223000 1.0000000 D 1 - 1 1.5230000 1.0000000 +1 1.5230000 1.0000000 D 1 - 1 0.5634000 1.0000000 +1 0.5634000 1.0000000 D 1 - 1 0.1834000 1.0000000 +1 0.1834000 1.0000000 D 1 - 1 0.0569000 1.0000000 +1 0.0569000 1.0000000 F 1 - 1 0.8350000 1.0000000 +1 0.8350000 1.0000000 ZIRCONIUM S 1 - 1 1.9760000 1.0000000 +1 1.9760000 1.0000000 S 1 - 1 1.1540000 1.0000000 +1 1.1540000 1.0000000 S 1 - 1 0.3910000 1.0000000 +1 0.3910000 1.0000000 S 1 - 1 0.1001000 1.0000000 +1 0.1001000 1.0000000 S 1 - 1 0.0334000 1.0000000 +1 0.0334000 1.0000000 P 1 - 1 4.1920000 1.0000000 +1 4.1920000 1.0000000 P 1 - 1 0.8764000 1.0000000 +1 0.8764000 1.0000000 P 1 - 1 0.2972000 1.0000000 +1 0.2972000 1.0000000 P 1 - 1 0.0724000 1.0000000 +1 0.0724000 1.0000000 P 1 - 1 0.0243000 1.0000000 +1 0.0243000 1.0000000 D 1 - 1 2.2690000 1.0000000 +1 2.2690000 1.0000000 D 1 - 1 0.7855000 1.0000000 +1 0.7855000 1.0000000 D 1 - 1 0.2615000 1.0000000 +1 0.2615000 1.0000000 D 1 - 1 0.0802000 1.0000000 +1 0.0802000 1.0000000 F 1 - 1 0.8750000 1.0000000 +1 0.8750000 1.0000000 NIOBIUM S 1 - 1 2.1820000 1.0000000 +1 2.1820000 1.0000000 S 1 - 1 1.2090000 1.0000000 +1 1.2090000 1.0000000 S 1 - 1 0.4165000 1.0000000 +1 0.4165000 1.0000000 S 1 - 1 0.1454000 1.0000000 +1 0.1454000 1.0000000 S 1 - 1 0.0392000 1.0000000 +1 0.0392000 1.0000000 P 1 - 1 4.5190000 1.0000000 +1 4.5190000 1.0000000 P 1 - 1 0.9406000 1.0000000 +1 0.9406000 1.0000000 P 1 - 1 0.3492000 1.0000000 +1 0.3492000 1.0000000 P 1 - 1 0.0752000 1.0000000 +1 0.0752000 1.0000000 P 1 - 1 0.0247000 1.0000000 +1 0.0247000 1.0000000 D 1 - 1 3.4660000 1.0000000 +1 3.4660000 1.0000000 D 1 - 1 0.9938000 1.0000000 +1 0.9938000 1.0000000 D 1 - 1 0.3350000 1.0000000 +1 0.3350000 1.0000000 D 1 - 1 0.1024000 1.0000000 +1 0.1024000 1.0000000 F 1 - 1 0.9520000 1.0000000 +1 0.9520000 1.0000000 MOLYBDENUM S 1 - 1 2.3610000 1.0000000 +1 2.3610000 1.0000000 S 1 - 1 1.3090000 1.0000000 +1 1.3090000 1.0000000 S 1 - 1 0.4500000 1.0000000 +1 0.4500000 1.0000000 S 1 - 1 0.1681000 1.0000000 +1 0.1681000 1.0000000 S 1 - 1 0.0423000 1.0000000 +1 0.0423000 1.0000000 P 1 - 1 4.8950000 1.0000000 +1 4.8950000 1.0000000 P 1 - 1 1.0440000 1.0000000 +1 1.0440000 1.0000000 P 1 - 1 0.3877000 1.0000000 +1 0.3877000 1.0000000 P 1 - 1 0.0780000 1.0000000 +1 0.0780000 1.0000000 P 1 - 1 0.0247000 1.0000000 +1 0.0247000 1.0000000 D 1 - 1 2.9930000 1.0000000 +1 2.9930000 1.0000000 D 1 - 1 1.0630000 1.0000000 +1 1.0630000 1.0000000 D 1 - 1 0.3721000 1.0000000 +1 0.3721000 1.0000000 D 1 - 1 0.1178000 1.0000000 +1 0.1178000 1.0000000 F 1 - 1 1.0430000 1.0000000 +1 1.0430000 1.0000000 TECHNETIUM S 1 - 1 2.3420000 1.0000000 +1 2.3420000 1.0000000 S 1 - 1 1.6340000 1.0000000 +1 1.6340000 1.0000000 S 1 - 1 0.5094000 1.0000000 +1 0.5094000 1.0000000 S 1 - 1 0.1706000 1.0000000 +1 0.1706000 1.0000000 S 1 - 1 0.0435000 1.0000000 +1 0.0435000 1.0000000 P 1 - 1 5.2780000 1.0000000 +1 5.2780000 1.0000000 P 1 - 1 1.1560000 1.0000000 +1 1.1560000 1.0000000 P 1 - 1 0.4302000 1.0000000 +1 0.4302000 1.0000000 P 1 - 1 0.0895000 1.0000000 +1 0.0895000 1.0000000 P 1 - 1 0.0246000 1.0000000 +1 0.0246000 1.0000000 D 1 - 1 4.6320000 1.0000000 +1 4.6320000 1.0000000 D 1 - 1 1.2790000 1.0000000 +1 1.2790000 1.0000000 D 1 - 1 0.4425000 1.0000000 +1 0.4425000 1.0000000 D 1 - 1 0.1364000 1.0000000 +1 0.1364000 1.0000000 F 1 - 1 1.1340000 1.0000000 +1 1.1340000 1.0000000 RUTHENIUM S 1 - 1 2.5650000 1.0000000 +1 2.5650000 1.0000000 S 1 - 1 1.5080000 1.0000000 +1 1.5080000 1.0000000 S 1 - 1 0.5129000 1.0000000 +1 0.5129000 1.0000000 S 1 - 1 0.1362000 1.0000000 +1 0.1362000 1.0000000 S 1 - 1 0.0417000 1.0000000 +1 0.0417000 1.0000000 P 1 - 1 4.8590000 1.0000000 +1 4.8590000 1.0000000 P 1 - 1 1.2190000 1.0000000 +1 1.2190000 1.0000000 P 1 - 1 0.4413000 1.0000000 +1 0.4413000 1.0000000 P 1 - 1 0.0830000 1.0000000 +1 0.0830000 1.0000000 P 1 - 1 0.0250000 1.0000000 +1 0.0250000 1.0000000 D 1 - 1 4.1950000 1.0000000 +1 4.1950000 1.0000000 D 1 - 1 1.3770000 1.0000000 +1 1.3770000 1.0000000 D 1 - 1 0.4828000 1.0000000 +1 0.4828000 1.0000000 D 1 - 1 0.1501000 1.0000000 +1 0.1501000 1.0000000 F 1 - 1 1.2350000 1.0000000 +1 1.2350000 1.0000000 RHODIUM S 1 - 1 2.6460000 1.0000000 +1 2.6460000 1.0000000 S 1 - 1 1.7510000 1.0000000 +1 1.7510000 1.0000000 S 1 - 1 0.5713000 1.0000000 +1 0.5713000 1.0000000 S 1 - 1 0.1438000 1.0000000 +1 0.1438000 1.0000000 S 1 - 1 0.0428000 1.0000000 +1 0.0428000 1.0000000 P 1 - 1 5.4400000 1.0000000 +1 5.4400000 1.0000000 P 1 - 1 1.3290000 1.0000000 +1 1.3290000 1.0000000 P 1 - 1 0.4845000 1.0000000 +1 0.4845000 1.0000000 P 1 - 1 0.0869000 1.0000000 +1 0.0869000 1.0000000 P 1 - 1 0.0257000 1.0000000 +1 0.0257000 1.0000000 D 1 - 1 3.6690000 1.0000000 +1 3.6690000 1.0000000 D 1 - 1 1.4230000 1.0000000 +1 1.4230000 1.0000000 D 1 - 1 0.5091000 1.0000000 +1 0.5091000 1.0000000 D 1 - 1 0.1610000 1.0000000 +1 0.1610000 1.0000000 F 1 - 1 1.3500000 1.0000000 +1 1.3500000 1.0000000 PALLADIUM S 1 - 1 2.7870000 1.0000000 +1 2.7870000 1.0000000 S 1 - 1 1.9650000 1.0000000 +1 1.9650000 1.0000000 S 1 - 1 0.6243000 1.0000000 +1 0.6243000 1.0000000 S 1 - 1 0.1496000 1.0000000 +1 0.1496000 1.0000000 S 1 - 1 0.0436000 1.0000000 +1 0.0436000 1.0000000 P 1 - 1 5.9990000 1.0000000 +1 5.9990000 1.0000000 P 1 - 1 1.4430000 1.0000000 +1 1.4430000 1.0000000 P 1 - 1 0.5264000 1.0000000 +1 0.5264000 1.0000000 P 1 - 1 0.0899000 1.0000000 +1 0.0899000 1.0000000 P 1 - 1 0.0262000 1.0000000 +1 0.0262000 1.0000000 D 1 - 1 6.0910000 1.0000000 +1 6.0910000 1.0000000 D 1 - 1 1.7190000 1.0000000 +1 1.7190000 1.0000000 D 1 - 1 0.6056000 1.0000000 +1 0.6056000 1.0000000 D 1 - 1 0.1883000 1.0000000 +1 0.1883000 1.0000000 F 1 - 1 1.4720000 1.0000000 +1 1.4720000 1.0000000 SILVER S 1 - 1 2.9500000 1.0000000 +1 2.9500000 1.0000000 S 1 - 1 2.1490000 1.0000000 +1 2.1490000 1.0000000 S 1 - 1 0.6684000 1.0000000 +1 0.6684000 1.0000000 S 1 - 1 0.0997000 1.0000000 +1 0.0997000 1.0000000 S 1 - 1 0.0347000 1.0000000 +1 0.0347000 1.0000000 P 1 - 1 6.5530000 1.0000000 +1 6.5530000 1.0000000 P 1 - 1 1.5650000 1.0000000 +1 1.5650000 1.0000000 P 1 - 1 0.5748000 1.0000000 +1 0.5748000 1.0000000 P 1 - 1 0.0833000 1.0000000 +1 0.0833000 1.0000000 P 1 - 1 0.0252000 1.0000000 +1 0.0252000 1.0000000 D 1 - 1 3.3910000 1.0000000 +1 3.3910000 1.0000000 D 1 - 1 1.5990000 1.0000000 +1 1.5990000 1.0000000 D 1 - 1 0.6282000 1.0000000 +1 0.6282000 1.0000000 D 1 - 1 0.2108000 1.0000000 +1 0.2108000 1.0000000 F 1 - 1 1.6110000 1.0000000 +1 1.6110000 1.0000000 LANTHANUM S 1 - 1 0.9167000 1.0000000 +1 0.9167000 1.0000000 S 1 - 1 0.7427000 1.0000000 +1 0.7427000 1.0000000 S 1 - 1 0.2237000 1.0000000 +1 0.2237000 1.0000000 S 1 - 1 0.0792000 1.0000000 +1 0.0792000 1.0000000 S 1 - 1 0.0239000 1.0000000 +1 0.0239000 1.0000000 P 1 - 1 1.5540000 1.0000000 +1 1.5540000 1.0000000 P 1 - 1 0.5622000 1.0000000 +1 0.5622000 1.0000000 P 1 - 1 0.2125000 1.0000000 +1 0.2125000 1.0000000 P 1 - 1 0.0483000 1.0000000 +1 0.0483000 1.0000000 P 1 - 1 0.0179000 1.0000000 +1 0.0179000 1.0000000 D 1 - 1 0.4524000 1.0000000 +1 0.4524000 1.0000000 D 1 - 1 0.1602000 1.0000000 +1 0.1602000 1.0000000 D 1 - 1 0.0531000 1.0000000 +1 0.0531000 1.0000000 F 1 - 1 0.5910000 1.0000000 +1 0.5910000 1.0000000 HAFNIUM S 1 - 1 1.9500000 1.0000000 +1 1.9500000 1.0000000 S 1 - 1 1.1830000 1.0000000 +1 1.1830000 1.0000000 S 1 - 1 0.3897000 1.0000000 +1 0.3897000 1.0000000 S 1 - 1 0.1656000 1.0000000 +1 0.1656000 1.0000000 S 1 - 1 0.0424000 1.0000000 +1 0.0424000 1.0000000 P 1 - 1 1.9720000 1.0000000 +1 1.9720000 1.0000000 P 1 - 1 1.3540000 1.0000000 +1 1.3540000 1.0000000 P 1 - 1 0.3427000 1.0000000 +1 0.3427000 1.0000000 P 1 - 1 0.0804000 1.0000000 +1 0.0804000 1.0000000 P 1 - 1 0.0274000 1.0000000 +1 0.0274000 1.0000000 D 1 - 1 0.8226000 1.0000000 +1 0.8226000 1.0000000 D 1 - 1 0.2585000 1.0000000 +1 0.2585000 1.0000000 D 1 - 1 0.0762000 1.0000000 +1 0.0762000 1.0000000 F 1 - 1 0.7840000 1.0000000 +1 0.7840000 1.0000000 TANTALUM S 1 - 1 2.0440000 1.0000000 +1 2.0440000 1.0000000 S 1 - 1 1.2670000 1.0000000 +1 1.2670000 1.0000000 S 1 - 1 0.4157000 1.0000000 +1 0.4157000 1.0000000 S 1 - 1 0.1671000 1.0000000 +1 0.1671000 1.0000000 S 1 - 1 0.0482000 1.0000000 +1 0.0482000 1.0000000 P 1 - 1 2.5650000 1.0000000 +1 2.5650000 1.0000000 P 1 - 1 1.2290000 1.0000000 +1 1.2290000 1.0000000 P 1 - 1 0.4244000 1.0000000 +1 0.4244000 1.0000000 P 1 - 1 0.0840000 1.0000000 +1 0.0840000 1.0000000 P 1 - 1 0.0280000 1.0000000 +1 0.0280000 1.0000000 D 1 - 1 0.8948000 1.0000000 +1 0.8948000 1.0000000 D 1 - 1 0.2989000 1.0000000 +1 0.2989000 1.0000000 D 1 - 1 0.0935000 1.0000000 +1 0.0935000 1.0000000 F 1 - 1 0.7900000 1.0000000 +1 0.7900000 1.0000000 TUNGSTEN S 1 - 1 2.1370000 1.0000000 +1 2.1370000 1.0000000 S 1 - 1 1.3470000 1.0000000 +1 1.3470000 1.0000000 S 1 - 1 0.4366000 1.0000000 +1 0.4366000 1.0000000 S 1 - 1 0.1883000 1.0000000 +1 0.1883000 1.0000000 S 1 - 1 0.0518000 1.0000000 +1 0.0518000 1.0000000 P 1 - 1 3.0050000 1.0000000 +1 3.0050000 1.0000000 P 1 - 1 1.2280000 1.0000000 +1 1.2280000 1.0000000 P 1 - 1 0.4010000 1.0000000 +1 0.4010000 1.0000000 P 1 - 1 0.0900000 1.0000000 +1 0.0900000 1.0000000 P 1 - 1 0.0280000 1.0000000 +1 0.0280000 1.0000000 D 1 - 1 0.9519000 1.0000000 +1 0.9519000 1.0000000 D 1 - 1 0.3270000 1.0000000 +1 0.3270000 1.0000000 D 1 - 1 0.1054000 1.0000000 +1 0.1054000 1.0000000 F 1 - 1 0.8230000 1.0000000 +1 0.8230000 1.0000000 RHENIUM S 1 - 1 2.1850000 1.0000000 +1 2.1850000 1.0000000 S 1 - 1 1.4510000 1.0000000 +1 1.4510000 1.0000000 S 1 - 1 0.4585000 1.0000000 +1 0.4585000 1.0000000 S 1 - 1 0.2314000 1.0000000 +1 0.2314000 1.0000000 S 1 - 1 0.0566000 1.0000000 +1 0.0566000 1.0000000 P 1 - 1 3.3580000 1.0000000 +1 3.3580000 1.0000000 P 1 - 1 1.2710000 1.0000000 +1 1.2710000 1.0000000 P 1 - 1 0.4644000 1.0000000 +1 0.4644000 1.0000000 P 1 - 1 0.0890000 1.0000000 +1 0.0890000 1.0000000 P 1 - 1 0.0280000 1.0000000 +1 0.0280000 1.0000000 D 1 - 1 1.1160000 1.0000000 +1 1.1160000 1.0000000 D 1 - 1 0.4267000 1.0000000 +1 0.4267000 1.0000000 D 1 - 1 0.1378000 1.0000000 +1 0.1378000 1.0000000 F 1 - 1 0.8690000 1.0000000 +1 0.8690000 1.0000000 OSMIUM S 1 - 1 2.2220000 1.0000000 +1 2.2220000 1.0000000 S 1 - 1 1.4960000 1.0000000 +1 1.4960000 1.0000000 S 1 - 1 0.4774000 1.0000000 +1 0.4774000 1.0000000 S 1 - 1 0.2437000 1.0000000 +1 0.2437000 1.0000000 S 1 - 1 0.0583000 1.0000000 +1 0.0583000 1.0000000 P 1 - 1 2.5180000 1.0000000 +1 2.5180000 1.0000000 P 1 - 1 1.4600000 1.0000000 +1 1.4600000 1.0000000 P 1 - 1 0.4923000 1.0000000 +1 0.4923000 1.0000000 P 1 - 1 0.0980000 1.0000000 +1 0.0980000 1.0000000 P 1 - 1 0.0290000 1.0000000 +1 0.0290000 1.0000000 D 1 - 1 1.1830000 1.0000000 +1 1.1830000 1.0000000 D 1 - 1 0.4492000 1.0000000 +1 0.4492000 1.0000000 D 1 - 1 0.1463000 1.0000000 +1 0.1463000 1.0000000 F 1 - 1 0.8860000 1.0000000 +1 0.8860000 1.0000000 IRIDIUM S 1 - 1 2.3500000 1.0000000 +1 2.3500000 1.0000000 S 1 - 1 1.5820000 1.0000000 +1 1.5820000 1.0000000 S 1 - 1 0.5018000 1.0000000 +1 0.5018000 1.0000000 S 1 - 1 0.2500000 1.0000000 +1 0.2500000 1.0000000 S 1 - 1 0.0598000 1.0000000 +1 0.0598000 1.0000000 P 1 - 1 2.7920000 1.0000000 +1 2.7920000 1.0000000 P 1 - 1 1.5410000 1.0000000 +1 1.5410000 1.0000000 P 1 - 1 0.5100000 1.0000000 +1 0.5100000 1.0000000 P 1 - 1 0.0980000 1.0000000 +1 0.0980000 1.0000000 P 1 - 1 0.0290000 1.0000000 +1 0.0290000 1.0000000 D 1 - 1 1.2400000 1.0000000 +1 1.2400000 1.0000000 D 1 - 1 0.4647000 1.0000000 +1 0.4647000 1.0000000 D 1 - 1 0.1529000 1.0000000 +1 0.1529000 1.0000000 F 1 - 1 0.9380000 1.0000000 +1 0.9380000 1.0000000 PLATINUM S 1 - 1 2.5470000 1.0000000 +1 2.5470000 1.0000000 S 1 - 1 1.6140000 1.0000000 +1 1.6140000 1.0000000 S 1 - 1 0.5167000 1.0000000 +1 0.5167000 1.0000000 S 1 - 1 0.2651000 1.0000000 +1 0.2651000 1.0000000 S 1 - 1 0.0580000 1.0000000 +1 0.0580000 1.0000000 P 1 - 1 2.9110000 1.0000000 +1 2.9110000 1.0000000 P 1 - 1 1.8360000 1.0000000 +1 1.8360000 1.0000000 P 1 - 1 0.5982000 1.0000000 +1 0.5982000 1.0000000 P 1 - 1 0.0996000 1.0000000 +1 0.0996000 1.0000000 P 1 - 1 0.0290000 1.0000000 +1 0.0290000 1.0000000 D 1 - 1 1.2430000 1.0000000 +1 1.2430000 1.0000000 D 1 - 1 0.4271000 1.0000000 +1 0.4271000 1.0000000 D 1 - 1 0.1370000 1.0000000 +1 0.1370000 1.0000000 F 1 - 1 0.9930000 1.0000000 +1 0.9930000 1.0000000 GOLD S 1 - 1 2.8090000 1.0000000 +1 2.8090000 1.0000000 S 1 - 1 1.5950000 1.0000000 +1 1.5950000 1.0000000 S 1 - 1 0.5327000 1.0000000 +1 0.5327000 1.0000000 S 1 - 1 0.2826000 1.0000000 +1 0.2826000 1.0000000 S 1 - 1 0.0598000 1.0000000 +1 0.0598000 1.0000000 P 1 - 1 3.6840000 1.0000000 +1 3.6840000 1.0000000 P 1 - 1 1.6660000 1.0000000 +1 1.6660000 1.0000000 P 1 - 1 0.5989000 1.0000000 +1 0.5989000 1.0000000 P 1 - 1 0.0977000 1.0000000 +1 0.0977000 1.0000000 P 1 - 1 0.0279000 1.0000000 +1 0.0279000 1.0000000 D 1 - 1 1.2870000 1.0000000 +1 1.2870000 1.0000000 D 1 - 1 0.4335000 1.0000000 +1 0.4335000 1.0000000 D 1 - 1 0.1396000 1.0000000 +1 0.1396000 1.0000000 F 1 - 1 1.0500000 1.0000000 - +1 1.0500000 1.0000000 +$END +$ECP +SC-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 237.3166528 + -48.9695553 2 42.6489004 + -8.7066044 2 10.6211229 +5 ----- s-d potential ----- + 3.0000000 0 69.2552324 + 17.0584559 1 58.8953416 + 167.9595412 2 27.2637459 + 179.8382113 2 5.4737304 + -121.1523144 2 5.1523607 +6 ----- p-d potential ----- + 5.0000000 0 77.2512970 + 6.1088195 1 44.4527155 + 192.9384914 2 53.6854752 + 127.2274755 2 18.9421170 + 68.0945974 2 4.7970573 + -41.6469108 2 4.4142925 +TI-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 265.3263909 + -51.8427816 2 47.7687815 + -9.1429145 2 11.8903334 +5 ----- s-d potential ----- + 3.0000000 0 81.4730696 + 19.4825579 1 72.6496724 + 207.3349279 2 31.8128213 + 235.6744501 2 6.1664468 + -166.8784387 2 5.8268347 +5 ----- p-d potential ----- + 5.0000000 0 50.2966943 + 5.5348822 1 63.5089754 + 177.8419384 2 26.0996084 + 107.4207153 2 5.6022573 + -71.9065902 2 5.2171069 +V-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 296.4487582 + -54.8909808 2 53.5015052 + -9.7010586 2 13.3204510 +5 ----- s-d potential ----- + 3.0000000 0 93.2193654 + 22.5345689 1 71.1029567 + 216.5634009 2 33.8766993 + 252.6822538 2 6.8691200 + -176.2671654 2 6.4804722 +5 ----- p-d potential ----- + 5.0000000 0 52.0953977 + 5.7003555 1 65.6778411 + 182.9054274 2 27.4703764 + 117.2756226 2 6.2352020 + -78.5829134 2 5.8139909 +CR-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 329.2720539 + -57.9409398 2 59.5487597 + -10.2623285 2 14.8265966 +5 ----- s-d potential ----- + 3.0000000 0 100.0260653 + 25.2534599 1 67.8468124 + 210.6472366 2 34.6771006 + 235.2819587 2 7.6757005 + -152.5343461 2 7.2077427 +5 ----- p-d potential ----- + 5.0000000 0 47.9723321 + 5.6390266 1 59.6224873 + 164.8362198 2 26.0432600 + 106.0168018 2 6.5582692 + -69.8585468 2 6.1268236 +MN-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 357.3914469 + -60.2990287 2 64.6477389 + -10.4217834 2 16.0960833 +5 ----- s-d potential ----- + 3.0000000 0 107.4127215 + 16.2591819 1 111.4958973 + 276.9373928 2 46.5568346 + 241.3174342 2 8.3688135 + -146.4635329 2 7.7237489 +5 ----- p-d potential ----- + 5.0000000 0 80.0415103 + 5.7589756 1 105.6043646 + 285.2918654 2 40.8300466 + 143.4222647 2 8.0098457 + -88.7031851 2 7.3390928 +FE-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 392.6149787 + -63.2667518 2 71.1756979 + -10.9613338 2 17.7320281 +5 ----- s-d potential ----- + 3.0000000 0 126.0571895 + 18.1729137 1 138.1264251 + 339.1231164 2 54.2098858 + 317.1068012 2 9.2837966 + -207.3421649 2 8.6289082 +5 ----- p-d potential ----- + 5.0000000 0 83.1759490 + 5.9535930 1 106.0559938 + 294.2665527 2 42.8284937 + 154.4244635 2 8.7701805 + -95.3164249 2 8.0397818 +CO-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 434.1076104 + -66.7240276 2 78.8402758 + -11.7192243 2 19.6037749 +4 ----- s-d potential ----- + 3.0000000 0 151.2307582 + 20.1553110 1 169.6790026 + 413.3762244 2 64.9909423 + 133.8727705 2 12.5076287 +4 ----- p-d potential ----- + 5.0000000 0 92.7319924 + 6.1892353 1 121.1910183 + 326.3215919 2 48.6265909 + 73.8788970 2 11.9966971 +NI-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 469.9324331 + -69.4084805 2 85.4236411 + -12.0951020 2 21.2674984 +4 ----- s-d potential ----- + 3.0000000 0 162.1686097 + 22.0253618 1 176.5333232 + 443.0181088 2 68.9562010 + 145.5696411 2 13.5792838 +4 ----- p-d potential ----- + 5.0000000 0 69.0181506 + 4.9882824 1 275.5955596 + 256.6945853 2 47.1315453 + 78.4754450 2 12.9874075 +CU-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 511.9951763 + -72.5548282 2 93.2801074 + -12.7450231 2 23.2206669 +4 ----- s-d potential ----- + 3.0000000 0 173.1180854 + 23.8351825 1 185.2419886 + 473.8930488 2 73.1517847 + 157.6345823 2 14.6884157 +4 ----- p-d potential ----- + 5.0000000 0 100.7191369 + 6.4990936 1 130.8345665 + 351.4605395 2 53.8683720 + 85.5016036 2 14.0989469 +Y-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0404817 0 578.4310349 + -20.6194344 1 152.7792004 + -116.7522279 2 44.9301524 + -43.7975806 2 11.4587918 + -5.4247609 2 3.7523267 +4 ----- s-f potential ----- + 2.9801339 0 59.4715114 + 34.7834676 1 17.2173553 + 28.8453246 2 18.4797093 + 64.7642088 2 4.3276192 +4 ----- p-f potential ----- + 4.9885783 0 45.7271005 + 19.6506564 1 49.4595886 + 194.0943181 2 18.9952373 + 43.1349769 2 3.6603193 +5 ----- d-f potential ----- + 3.0066647 0 62.8268435 + 25.9879250 1 31.8897904 + 85.7172897 2 18.3646572 + 48.7792568 2 7.3062400 + 11.4535104 2 2.4051635 +ZR-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0425843 0 645.9321873 + -20.2222409 1 134.7547401 + -101.8695172 2 42.3074619 + -41.6195784 2 12.0003227 + -4.6986160 2 4.1260454 +3 ----- s-f potential ----- + 2.7910559 0 117.6251862 + 41.9489459 1 22.9646089 + 67.7271866 2 4.5225298 +4 ----- p-f potential ----- + 4.9911144 0 47.1953145 + 20.7193172 1 48.0356033 + 195.5867758 2 19.4541456 + 48.2877176 2 4.0512875 +5 ----- d-f potential ----- + 3.0049226 0 79.9073983 + 25.9377989 1 45.8263798 + 125.1244934 2 26.9903522 + 70.7634022 2 9.6835718 + 15.0492822 2 2.7995666 +NB-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0447401 0 342.9638405 + -20.0535100 1 139.9308014 + -103.7244021 2 43.3523405 + -41.0459165 2 12.4448533 + -4.2046219 2 4.3204837 +3 ----- s-f potential ----- + 2.7964669 0 112.8630617 + 42.8845786 1 22.9678676 + 75.1876966 2 4.9340673 +4 ----- p-f potential ----- + 4.9461846 0 63.6801963 + 24.8316376 1 23.0912429 + 137.9183292 2 24.4283647 + 50.9778471 2 4.2310090 +5 ----- d-f potential ----- + 3.0064059 0 99.3359636 + 25.5347458 1 64.0586472 + 178.9597452 2 37.0891011 + 92.9577490 2 12.0708574 + 18.4744256 2 3.1575323 +MO-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0469492 0 537.9667807 + -20.2080084 1 147.8982938 + -106.2116302 2 45.7358898 + -41.8107368 2 13.2911467 + -4.2054103 2 4.7059961 +3 ----- s-f potential ----- + 2.8063717 0 110.2991760 + 44.5162012 1 23.2014645 + 82.7785227 2 5.3530131 +4 ----- p-f potential ----- + 4.9420876 0 63.2901397 + 25.8604976 1 23.3315302 + 132.4708742 2 24.6759423 + 57.3149794 2 4.6493040 +5 ----- d-f potential ----- + 3.0054591 0 104.4839977 + 26.3637851 1 66.2307245 + 183.3849199 2 39.1283176 + 98.4453068 2 13.1164437 + 22.4901377 2 3.6280263 +TC-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0492115 0 501.1199409 + -20.1467308 1 150.2468844 + -105.5792880 2 46.7097914 + -41.5901197 2 13.9339014 + -3.9415111 2 4.9854069 +3 ----- s-f potential ----- + 2.8222374 0 108.1775995 + 46.7330708 1 23.6594351 + 90.5318657 2 5.7814977 +4 ----- p-f potential ----- + 4.9390782 0 63.3062014 + 26.9229631 1 23.6935532 + 128.5079796 2 25.0525854 + 63.7490250 2 5.0717084 +5 ----- d-f potential ----- + 2.9921902 0 102.7721397 + 28.1821379 1 45.6713756 + 89.0548465 2 48.2611997 + 121.1894325 2 15.7089115 + 25.5866973 2 3.9484576 +RU-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0515270 0 554.3796303 + -20.1816536 1 155.1066871 + -105.9966915 2 48.4976263 + -42.2166788 2 14.7701594 + -3.7675024 2 5.2077363 +5 ----- s-f potential ----- + 2.9578344 0 66.7118060 + 25.3748707 1 77.3503632 + 536.1262372 2 18.3571445 + -651.2057221 2 11.8404727 + 381.3816943 2 8.1179479 +5 ----- p-f potential ----- + 4.9651557 0 54.9937915 + 23.8861501 1 13.9399212 + 464.4631344 2 15.2118246 + -714.4451788 2 10.5460691 + 377.5503594 2 7.5539486 +4 ----- d-f potential ----- + 3.0352988 0 60.3444595 + 23.2901723 1 45.2100305 + 146.0926620 2 19.1190074 + 28.9129770 2 4.2712090 +RH-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0538958 0 600.3243032 + -20.1316282 1 157.6910176 + -105.3654121 2 49.8841995 + -42.3274370 2 15.5966895 + -3.6654043 2 5.5099296 +5 ----- s-f potential ----- + 2.9753728 0 59.3442526 + 25.1230306 1 83.7426061 + 626.0926145 2 18.4530248 + -812.2549385 2 12.4194606 + 467.3729340 2 8.8172913 +5 ----- p-f potential ----- + 4.9537213 0 53.4309068 + 20.4871116 1 65.6671843 + 598.0120139 2 16.8369862 + -718.4059028 2 11.3042136 + 382.8173151 2 8.0312444 +4 ----- d-f potential ----- + 3.0279532 0 64.3993653 + 24.7526516 1 43.4625053 + 142.6844289 2 19.4020301 + 32.1406857 2 4.6879328 +PD-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0563177 0 598.3336444 + -20.1288036 1 162.4298290 + -105.8197923 2 51.5714771 + -42.5733345 2 16.4888260 + -3.6165086 2 5.8287656 +5 ----- s-f potential ----- + 3.0003651 0 73.3806304 + 32.4350093 1 14.7550438 + 459.0830383 2 17.8350204 + -868.0629029 2 12.7111477 + 514.4726098 2 9.3292063 +5 ----- p-f potential ----- + 4.9593099 0 55.6689877 + 21.1711029 1 64.2337771 + 605.0560092 2 17.6254952 + -726.9641846 2 11.9058155 + 396.3274883 2 8.5100832 +5 ----- d-f potential ----- + 3.0508745 0 49.9994728 + 22.2506580 1 39.7477547 + 674.8357698 2 11.4321366 + -1040.8554048 2 9.1790080 + 505.9375147 2 7.5624429 +AG-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0587930 0 568.7006237 + -20.1145146 1 162.3579066 + -104.2733114 2 51.1025755 + -40.4539787 2 16.9205822 + -3.4420009 2 6.1669596 +5 ----- s-f potential ----- + 2.9861527 0 76.0974658 + 35.1576460 1 15.3327359 + 450.1809906 2 18.7715345 + -866.0248308 2 13.3663294 + 523.1110176 2 9.8236948 +5 ----- p-f potential ----- + 4.9640671 0 56.3318043 + 21.5028219 1 69.0609098 + 546.0275453 2 19.2717998 + -600.3822556 2 12.5770654 + 348.2949289 2 8.7956670 +5 ----- d-f potential ----- + 3.0467486 0 53.4641078 + 23.3656705 1 40.1975457 + 777.2540117 2 11.9086073 + -1238.8602423 2 9.7528183 + 608.0677121 2 8.1788997 +LA-ECP GEN 46 3 +6 ----- f-ul potential ----- + -0.0864727 0 740.9166034 + -33.5168803 1 146.6571499 + -189.0709829 2 42.3585413 + -54.2464367 2 11.1647500 + -17.1351342 2 3.7556343 + -1.8092185 2 1.2871827 +4 ----- s-f potential ----- + 2.8894943 0 125.6862665 + 61.9521592 1 37.5768955 + 164.8074490 2 12.6954869 + 55.6954609 2 2.6276082 +4 ----- p-f potential ----- + 4.5978412 0 179.1782247 + 71.6719736 1 42.6195661 + 175.8965896 2 13.4135957 + 37.9136404 2 2.0950392 +5 ----- d-f potential ----- + 2.9705496 0 104.7682064 + 46.5239946 1 40.1930340 + 137.4078176 2 18.5050798 + 63.4945183 2 5.8051185 + 18.0998654 2 1.4583220 +HF-ECP GEN 60 4 +6 ----- g-ul potential ----- + -60.0000000 1 685.5502931 + -588.4980664 2 151.8080485 + -199.7748820 2 38.0522099 + -77.2365121 2 10.2057544 + -14.6532596 2 3.4376287 + -0.6762204 2 0.8997539 +7 ----- s-g potential ----- + 3.0000000 0 380.1096725 + 31.3395532 1 724.6234505 + 1251.6866138 2 281.4764603 + 700.8900106 2 89.3590988 + 266.0445845 2 22.9765773 + 465.0196155 2 3.6700035 + -369.5404568 2 3.4703000 +5 ----- p-g potential ----- + 2.0000000 0 228.3135771 + 60.2776972 1 64.0878447 + 192.2174983 2 20.5139289 + 339.6460089 2 3.1643736 + -266.1066543 2 2.9880924 +5 ----- d-g potential ----- + 3.0000000 0 143.7102399 + 54.6576760 1 63.1859170 + 217.5811427 2 32.0227449 + 125.1363084 2 10.7674922 + 37.6203195 2 3.1003260 +5 ----- f-g potential ----- + 4.0000000 0 85.0395853 + 49.6358393 1 41.8198820 + 178.4657222 2 19.6524967 + 82.0077173 2 6.0777120 + 6.3063943 2 1.4776693 +TA-ECP GEN 60 4 +6 ----- g-ul potential ----- + -60.0000000 1 768.2267533 + -629.7129313 2 173.5940218 + -221.1750503 2 43.7042268 + -83.4769683 2 11.6181319 + -17.8370275 2 4.0314618 + -0.8160609 2 1.0905378 +7 ----- s-g potential ----- + 3.0000000 0 365.4111559 + 33.9798985 1 697.1300915 + 1242.5776244 2 271.7810379 + 706.1663884 2 87.3074263 + 276.2464563 2 22.7492339 + 513.2283132 2 3.8680082 + -412.9601916 2 3.6718891 +5 ----- p-g potential ----- + 2.0000000 0 228.2107367 + 61.8174163 1 62.6185462 + 194.4975479 2 19.6465670 + 307.8346671 2 3.3651559 + -230.6346381 2 3.1497236 +5 ----- d-g potential ----- + 3.0000000 0 151.2755554 + 55.2670978 1 67.9794911 + 236.2957545 2 34.7474706 + 134.4755072 2 11.5656425 + 41.1401183 2 3.2930148 +5 ----- f-g potential ----- + 4.0000000 0 82.8368029 + 50.7533760 1 38.0719872 + 162.0312877 2 17.4547034 + 72.0619298 2 5.6785931 + 6.0009895 2 1.5814041 +W-ECP GEN 60 4 +6 ----- g-ul potential ----- + -60.0000000 1 839.4489120 + -664.1987920 2 192.8532482 + -238.6143651 2 48.6651974 + -88.4192407 2 12.9221727 + -20.6062326 2 4.5748890 + -0.9283792 2 1.2681796 +7 ----- s-g potential ----- + 3.0000000 0 313.4267518 + 39.1192967 1 699.3155462 + 1180.9692974 2 259.8923741 + 728.9564210 2 85.4999980 + 293.5591140 2 22.7635925 + 562.6731493 2 4.0764317 + -457.3807185 2 3.8827162 +5 ----- p-g potential ----- + 2.0000000 0 224.3926424 + 63.8948393 1 61.6736931 + 205.8901837 2 19.1469043 + 312.1427153 2 3.5565710 + -231.3961281 2 3.3263210 +5 ----- d-g potential ----- + 3.0000000 0 161.5278958 + 55.3315256 1 75.5814607 + 267.1976653 2 38.9115852 + 146.8485578 2 12.5426271 + 44.1055243 2 3.4615187 +5 ----- f-g potential ----- + 4.0000000 0 91.2102727 + 50.3065523 1 45.4152756 + 190.7363098 2 22.0452967 + 91.7605552 2 6.9810413 + 8.4247312 2 1.8380480 +RE-ECP GEN 60 4 +6 ----- g-ul potential ----- + -0.1497104 1 1833.8143836 + -1669.2555781 2 414.0589456 + -346.6661129 2 59.0349540 + -96.6684892 2 11.9177094 + -11.0738567 2 3.6531764 + -0.5798552 2 1.2764184 +7 ----- s-g potential ----- + 3.1497104 0 247.0023085 + 45.2969969 1 631.7195767 + 1116.4279585 2 249.2800441 + 793.6419065 2 84.2947315 + 318.2099193 2 23.0407912 + 586.3105025 2 4.2997111 + -475.6904164 2 4.0974390 +5 ----- p-g potential ----- + 2.1497104 0 193.6897726 + 64.2295736 1 56.9308394 + 218.8504607 2 18.7227602 + 344.4189168 2 3.7340020 + -260.4727267 2 3.5127483 +5 ----- d-g potential ----- + 3.1497104 0 126.2340824 + 46.5714868 1 80.7090826 + 304.3834595 2 42.5529714 + 157.1589652 2 13.4074494 + 48.5701211 2 3.6904228 +5 ----- f-g potential ----- + 3.9569610 0 112.7786459 + 52.3586781 1 56.7815968 + 236.0340824 2 28.5831966 + 116.5787266 2 8.5734158 + 11.1050530 2 2.0892721 +OS-ECP GEN 60 4 +5 ----- g-ul potential ----- + -0.1537293 1 848.8743292 + -1642.9695542 2 400.4640004 + -336.7954567 2 58.0359466 + -94.9839027 2 12.0454682 + -10.3516218 2 3.4442512 +6 ----- s-g potential ----- + 3.1537293 0 216.2672249 + 25.9948233 1 343.8582098 + 859.4865756 2 136.0523606 + 380.1376504 2 35.0389457 + 242.7010666 2 4.4724452 + -125.1753107 2 3.7675119 +5 ----- p-g potential ----- + 2.1537293 0 326.0600134 + 62.8684275 1 95.6330206 + 293.1322987 2 32.5261043 + 264.4648388 2 3.7699730 + -172.6420314 2 3.3895859 +5 ----- d-g potential ----- + 3.1537293 0 131.0319929 + 45.3399200 1 89.2464903 + 335.8575032 2 46.3976980 + 166.3037457 2 14.1866053 + 49.0237825 2 3.7668843 +5 ----- f-g potential ----- + 3.9557982 0 134.7368148 + 51.9521957 1 73.8771318 + 314.2555866 2 38.1030425 + 147.1839894 2 10.5337695 + 13.9622947 2 2.3338246 +IR-ECP GEN 60 4 +5 ----- g-ul potential ----- + -0.1578014 1 823.5880147 + -1517.5270446 2 364.6613336 + -316.5306529 2 55.7082801 + -91.8880941 2 12.0464544 + -9.2241773 2 3.5120610 +6 ----- s-g potential ----- + 3.1578014 0 188.0490770 + 26.8322577 1 340.4194712 + 800.4250007 2 128.2373673 + 369.4050683 2 33.8644961 + 242.4171899 2 4.7560005 + -118.2173282 2 3.9649974 +5 ----- p-g potential ----- + 2.1578014 0 289.7291139 + 61.9678610 1 87.4633789 + 269.0581986 2 30.4363766 + 231.1654793 2 4.0553412 + -133.6952667 2 3.5525341 +5 ----- d-g potential ----- + 3.1578014 0 136.4017106 + 45.9349803 1 95.0776925 + 359.0344668 2 49.2258410 + 176.4740119 2 15.0874145 + 54.5155286 2 4.0405764 +5 ----- f-g potential ----- + 3.9546197 0 127.3507908 + 52.9773655 1 66.2364374 + 274.8643383 2 34.4299229 + 137.2047338 2 10.1995721 + 14.8633305 2 2.5409702 +PT-ECP GEN 60 4 +5 ----- g-ul potential ----- + -0.1619268 1 728.9394056 + -1320.2873852 2 320.6567800 + -298.3178135 2 52.8680174 + -87.5837065 2 12.0280128 + -8.1493274 2 3.5238913 +6 ----- s-g potential ----- + 2.7334218 0 409.4437358 + 59.7024329 1 274.5419231 + 891.4589550 2 127.5658570 + 368.4467656 2 32.9036631 + 238.0263090 2 5.0593880 + -107.0556454 2 4.1506556 +4 ----- p-g potential ----- + 1.8878568 0 466.1728892 + 76.0138629 1 120.7888259 + 343.5511116 2 36.4118791 + 119.4911786 2 5.6985408 +5 ----- d-g potential ----- + 2.9343678 0 249.5650763 + 59.3306571 1 126.6678585 + 452.4445194 2 63.1430586 + 210.4769479 2 17.9059470 + 58.6254112 2 4.2239373 +5 ----- f-g potential ----- + 3.9534253 0 121.8158799 + 53.8555182 1 60.8757030 + 247.4305133 2 31.4767147 + 127.8187976 2 9.8811751 + 15.3772046 2 2.7319874 +AU-ECP GEN 60 4 +5 ----- g-ul potential ----- + -60.0000000 1 622.6287956 + -555.5292312 2 136.2843607 + -168.0019785 2 33.1549781 + -63.0399875 2 9.9894895 + -4.2516681 2 3.0481312 +6 ----- s-g potential ----- + 3.0000000 0 194.7374304 + 38.6020880 1 351.5327447 + 864.8370727 2 122.3270402 + 374.9935520 2 32.0914617 + 289.7910100 2 5.2451812 + -152.4532773 2 4.4916223 +4 ----- p-g potential ----- + 2.0000000 0 420.6158801 + 73.8885625 1 109.4417815 + 326.6729872 2 34.1714280 + 126.5814591 2 5.9879750 +5 ----- d-g potential ----- + 3.0000000 0 219.2666158 + 55.6793149 1 122.7297786 + 449.1987335 2 63.1063369 + 215.0269091 2 18.3684520 + 64.0840995 2 4.4972844 +5 ----- f-g potential ----- + 4.0000000 0 108.5506037 + 51.8065335 1 56.4795527 + 231.2183113 2 29.2069159 + 119.0047386 2 9.5440543 + 15.3424188 2 2.8965118 +$END diff --git a/data/basis/lanl2dz_ecp b/data/basis/lanl2dz_ecp deleted file mode 100644 index ffd8b531..00000000 --- a/data/basis/lanl2dz_ecp +++ /dev/null @@ -1,1507 +0,0 @@ -HYDROGEN -S 3 - 1 19.2384000 0.0328280 - 2 2.8987000 0.2312040 - 3 0.6535000 0.8172260 -S 1 - 1 0.1776000 1.0000000 - -LITHIUM -S 7 - 1 921.3000000 0.0013670 - 2 138.7000000 0.0104250 - 3 31.9400000 0.0498590 - 4 9.3530000 0.1607010 - 5 3.1580000 0.3446040 - 6 1.1570000 0.4251970 - 7 0.4446000 0.1694680 -S 2 - 1 0.4446000 -0.2223110 - 2 0.0766600 1.1164770 -S 1 - 1 0.0286400 1.0000000 -P 3 - 1 1.4880000 0.0387700 - 2 0.2667000 0.2362570 - 3 0.0720100 0.8304480 -P 1 - 1 0.0237000 1.0000000 - -BERYLLIUM -S 7 - 1 1741.0000000 0.0013050 - 2 262.1000000 0.0099550 - 3 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1 - 1 0.0262000 1.0000000 -D 2 - 1 6.0910000 0.0376146 - 2 1.7190000 0.5200479 -D 1 - 1 0.6056000 1.0000000 -D 1 - 1 0.1883000 1.0000000 -F 1 - 1 1.4720000 1.0000000 - -SILVER -S 1 - 1 2.9500000 1.0000000 -S 1 - 1 2.1490000 1.0000000 -S 1 - 1 0.6684000 1.0000000 -S 1 - 1 0.0997000 1.0000000 -S 1 - 1 0.0347000 1.0000000 -P 1 - 1 6.5530000 1.0000000 -P 1 - 1 1.5650000 1.0000000 -P 1 - 1 0.5748000 1.0000000 -P 1 - 1 0.0833000 1.0000000 -P 1 - 1 0.0252000 1.0000000 -D 2 - 1 3.3910000 0.1396938 - 2 1.5990000 0.4744421 -D 1 - 1 0.6282000 1.0000000 -D 1 - 1 0.2108000 1.0000000 -F 1 - 1 1.6110000 1.0000000 - -LANTHANUM -S 1 - 1 0.9167000 1.0000000 -S 1 - 1 0.7427000 1.0000000 -S 1 - 1 0.2237000 1.0000000 -S 1 - 1 0.0792000 1.0000000 -S 1 - 1 0.0239000 1.0000000 -P 1 - 1 1.5540000 1.0000000 -P 1 - 1 0.5622000 1.0000000 -P 1 - 1 0.2125000 1.0000000 -P 1 - 1 0.0483000 1.0000000 -P 1 - 1 0.0179000 1.0000000 -D 1 - 1 0.4524000 1.0000000 -D 1 - 1 0.1602000 1.0000000 -D 1 - 1 0.0531000 1.0000000 -F 1 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0.0518000 1.0000000 -P 1 - 1 3.0050000 1.0000000 -P 1 - 1 1.2280000 1.0000000 -P 1 - 1 0.4010000 1.0000000 -P 1 - 1 0.0900000 1.0000000 -P 1 - 1 0.0280000 1.0000000 -D 1 - 1 0.9519000 1.0000000 -D 1 - 1 0.3270000 1.0000000 -D 1 - 1 0.1054000 1.0000000 -F 1 - 1 0.8230000 1.0000000 - -RHENIUM -S 1 - 1 2.1850000 1.0000000 -S 1 - 1 1.4510000 1.0000000 -S 1 - 1 0.4585000 1.0000000 -S 1 - 1 0.2314000 1.0000000 -S 1 - 1 0.0566000 1.0000000 -P 1 - 1 3.3580000 1.0000000 -P 1 - 1 1.2710000 1.0000000 -P 1 - 1 0.4644000 1.0000000 -P 1 - 1 0.0890000 1.0000000 -P 1 - 1 0.0280000 1.0000000 -D 1 - 1 1.1160000 1.0000000 -D 1 - 1 0.4267000 1.0000000 -D 1 - 1 0.1378000 1.0000000 -F 1 - 1 0.8690000 1.0000000 - -OSMIUM -S 1 - 1 2.2220000 1.0000000 -S 1 - 1 1.4960000 1.0000000 -S 1 - 1 0.4774000 1.0000000 -S 1 - 1 0.2437000 1.0000000 -S 1 - 1 0.0583000 1.0000000 -P 1 - 1 2.5180000 1.0000000 -P 1 - 1 1.4600000 1.0000000 -P 1 - 1 0.4923000 1.0000000 -P 1 - 1 0.0980000 1.0000000 -P 1 - 1 0.0290000 1.0000000 -D 1 - 1 1.1830000 1.0000000 -D 1 - 1 0.4492000 1.0000000 -D 1 - 1 0.1463000 1.0000000 -F 1 - 1 0.8860000 1.0000000 - -IRIDIUM -S 1 - 1 2.3500000 1.0000000 -S 1 - 1 1.5820000 1.0000000 -S 1 - 1 0.5018000 1.0000000 -S 1 - 1 0.2500000 1.0000000 -S 1 - 1 0.0598000 1.0000000 -P 1 - 1 2.7920000 1.0000000 -P 1 - 1 1.5410000 1.0000000 -P 1 - 1 0.5100000 1.0000000 -P 1 - 1 0.0980000 1.0000000 -P 1 - 1 0.0290000 1.0000000 -D 1 - 1 1.2400000 1.0000000 -D 1 - 1 0.4647000 1.0000000 -D 1 - 1 0.1529000 1.0000000 -F 1 - 1 0.9380000 1.0000000 - -PLATINUM -S 1 - 1 2.5470000 1.0000000 -S 1 - 1 1.6140000 1.0000000 -S 1 - 1 0.5167000 1.0000000 -S 1 - 1 0.2651000 1.0000000 -S 1 - 1 0.0580000 1.0000000 -P 1 - 1 2.9110000 1.0000000 -P 1 - 1 1.8360000 1.0000000 -P 1 - 1 0.5982000 1.0000000 -P 1 - 1 0.0996000 1.0000000 -P 1 - 1 0.0290000 1.0000000 -D 1 - 1 1.2430000 1.0000000 -D 1 - 1 0.4271000 1.0000000 -D 1 - 1 0.1370000 1.0000000 -F 1 - 1 0.9930000 1.0000000 - -GOLD -S 1 - 1 2.8090000 1.0000000 -S 1 - 1 1.5950000 1.0000000 -S 1 - 1 0.5327000 1.0000000 -S 1 - 1 0.2826000 1.0000000 -S 1 - 1 0.0598000 1.0000000 -P 1 - 1 3.6840000 1.0000000 -P 1 - 1 1.6660000 1.0000000 -P 1 - 1 0.5989000 1.0000000 -P 1 - 1 0.0977000 1.0000000 -P 1 - 1 0.0279000 1.0000000 -D 1 - 1 1.2870000 1.0000000 -D 1 - 1 0.4335000 1.0000000 -D 1 - 1 0.1396000 1.0000000 -F 1 - 1 1.0500000 1.0000000 - - diff --git a/data/basis/m6-31g b/data/basis/m6-31g index 9690f989..3c438417 100644 --- a/data/basis/m6-31g +++ b/data/basis/m6-31g @@ -1,496 +1,509 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: m6-31G +! Description: m6-31G +! Role: orbital +! Version: 0 (Data from the original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + SCANDIUM S 6 - 1 39088.980000000 0.00180326 - 2 5869.792000000 0.01380769 - 3 1336.910000000 0.06800396 - 4 376.603100000 0.23470990 - 5 120.467900000 0.48156900 - 6 40.980320000 0.34456520 +1 39088.980000000 0.00180326 +2 5869.792000000 0.01380769 +3 1336.910000000 0.06800396 +4 376.603100000 0.23470990 +5 120.467900000 0.48156900 +6 40.980320000 0.34456520 S 6 - 1 786.2852000 0.0024519 - 2 186.8870000 0.0325958 - 3 60.0093500 0.1238242 - 4 22.2588300 -0.0435989 - 5 8.8851490 -0.6177181 - 6 3.6092110 -0.4432823 -P 6 - 1 786.2852000 0.0040395 - 2 186.8870000 0.0312257 - 3 60.0093500 0.1349833 - 4 22.2588300 0.3424793 - 5 8.8851490 0.4623113 - 6 3.6092110 0.2177524 +1 786.285200000 0.00245186 +2 186.887000000 0.03259579 +3 60.009350000 0.12382420 +4 22.258830000 -0.04359890 +5 8.885149000 -0.61771810 +6 3.609211000 -0.44328230 S 6 - 1 29.8435500 -0.0025863 - 2 9.5423830 0.0718842 - 3 4.0567900 0.2503260 - 4 1.7047030 -0.2991003 - 5 0.7062340 -0.7446818 - 6 0.2795360 -0.1799776 -P 6 - 1 29.8435500 -0.0060967 - 2 9.5423830 -0.0262888 - 3 4.0567900 0.0509100 - 4 1.7047030 0.3798097 - 5 0.7062340 0.5170883 - 6 0.2795360 0.1829772 +1 29.843550000 -0.00258630 +2 9.542383000 0.07188424 +3 4.056790000 0.25032600 +4 1.704703000 -0.29910030 +5 0.706234000 -0.74468180 +6 0.279536000 -0.17997760 S 3 - 1 1.0656090 0.0648298 - 2 0.4259330 0.3253756 - 3 0.0763200 -1.1708060 -P 3 - 1 1.0656090 -0.2938440 - 2 0.4259330 0.0923532 - 3 0.0763200 0.9847930 +1 1.065609000 0.06482978 +2 0.425933000 0.32537560 +3 0.076320000 -1.17080600 S 1 - 1 0.0295940 1.0000000 +1 0.029594000 1.00000000 +P 6 +1 786.285200000 0.00403953 +2 186.887000000 0.03122570 +3 60.009350000 0.13498330 +4 22.258830000 0.34247930 +5 8.885149000 0.46231130 +6 3.609211000 0.21775240 +P 6 +1 29.843550000 -0.00609665 +2 9.542383000 -0.02628884 +3 4.056790000 0.05091001 +4 1.704703000 0.37980970 +5 0.706234000 0.51708830 +6 0.279536000 0.18297720 +P 3 +1 1.065609000 -0.29384400 +2 0.425933000 0.09235323 +3 0.076320000 0.98479300 P 1 - 1 0.0295940 1.0000000 +1 0.029594000 1.00000000 D 3 - 1 9.2389253773 0.1013495998 - 2 2.3061823929 0.4074937059 - 3 0.6394887979 0.6965324203 +1 9.2389253773 0.1013495998 +2 2.3061823929 0.4074937059 +3 0.6394887979 0.6965324203 D 1 - 1 0.1620099141 1.0000000 +1 0.1620099141 1.00000000 TITANIUM S 6 - 1 43152.950000000 0.00179187 - 2 6479.571000000 0.01372392 - 3 1475.675000000 0.06762830 - 4 415.699100000 0.23376420 - 5 133.000600000 0.48106960 - 6 45.272220000 0.34622800 +1 43152.950000000 0.00179187 +2 6479.571000000 0.01372392 +3 1475.675000000 0.06762830 +4 415.699100000 0.23376420 +5 133.000600000 0.48106960 +6 45.272220000 0.34622800 S 6 - 1 874.6826000 0.0024310 - 2 207.9785000 0.0323303 - 3 66.8791800 0.1242520 - 4 24.8734700 -0.0390390 - 5 9.9684410 -0.6171789 - 6 4.0638260 -0.4473097 -P 6 - 1 874.6826000 0.0040177 - 2 207.9785000 0.0311397 - 3 66.8791800 0.1349077 - 4 24.8734700 0.3431672 - 5 9.9684410 0.4625760 - 6 4.0638260 0.2154603 +1 874.682600000 0.00243101 +2 207.978500000 0.03233027 +3 66.879180000 0.12425200 +4 24.873470000 -0.03903905 +5 9.968441000 -0.61717890 +6 4.063826000 -0.44730970 S 6 - 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1 0.0343120 1.0000000 +1 0.034312000 1.00000000 D 3 - 1 13.3595274176 0.1006487662 - 2 3.4113944966 0.4115551152 - 3 0.9739061412 0.6875734800 +1 13.3595274176 0.1006487662 +2 3.4113944966 0.4115551152 +3 0.9739061412 0.6875734800 D 1 - 1 0.2522224358 1.0000000 +1 0.2522224358 1.00000000 CHROMIUM S 6 - 1 51789.810000000 0.00177618 - 2 7776.849000000 0.01360476 - 3 1771.385000000 0.06706925 - 4 499.158800000 0.23231040 - 5 159.798200000 0.48024100 - 6 54.470210000 0.34876530 +1 51789.810000000 0.00177618 +2 7776.849000000 0.01360476 +3 1771.385000000 0.06706925 +4 499.158800000 0.23231040 +5 159.798200000 0.48024100 +6 54.470210000 0.34876530 S 6 - 1 1064.3280000 0.0023997 - 2 253.2138000 0.0319489 - 3 81.6092400 0.1250868 - 4 30.4819300 -0.0322187 - 5 12.2943900 -0.6172284 - 6 5.0377220 -0.4525936 -P 6 - 1 1064.3280000 0.0039870 - 2 253.2138000 0.0310466 - 3 81.6092400 0.1350518 - 4 30.4819300 0.3448865 - 5 12.2943900 0.4628571 - 6 5.0377220 0.2110426 +1 1064.328000000 0.00239967 +2 253.213800000 0.03194886 +3 81.609240000 0.12508680 +4 30.481930000 -0.03221866 +5 12.294390000 -0.61722840 +6 5.037722000 -0.45259360 S 6 - 1 41.5629100 -0.0034542 - 2 13.6762700 0.0721843 - 3 5.8443900 0.2544820 - 4 2.4716090 -0.2934534 - 5 1.0283080 -0.7385455 - 6 0.4072500 -0.1947157 -P 6 - 1 41.5629100 -0.0067225 - 2 13.6762700 -0.0280647 - 3 5.8443900 0.0582003 - 4 2.4716090 0.3916988 - 5 1.0283080 0.5047823 - 6 0.4072500 0.1790290 +1 41.562910000 -0.00345422 +2 13.676270000 0.07218428 +3 5.844390000 0.25448200 +4 2.471609000 -0.29345340 +5 1.028308000 -0.73854550 +6 0.407250000 -0.19471570 S 3 - 1 1.5714640 0.0589222 - 2 0.6055800 0.2976055 - 3 0.0985610 -1.1475060 -P 3 - 1 1.5714640 -0.1930100 - 2 0.6055800 0.0960562 - 3 0.0985610 0.9817609 +1 1.571464000 0.05892219 +2 0.605580000 0.29760550 +3 0.098561000 -1.14750600 S 1 - 1 0.0364590 1.0000000 +1 0.036459000 1.00000000 +P 6 +1 1064.328000000 0.00398700 +2 253.213800000 0.03104662 +3 81.609240000 0.13505180 +4 30.481930000 0.34488650 +5 12.294390000 0.46285710 +6 5.037722000 0.21104260 +P 6 +1 41.562910000 -0.00672250 +2 13.676270000 -0.02806471 +3 5.844390000 0.05820028 +4 2.471609000 0.39169880 +5 1.028308000 0.50478230 +6 0.407250000 0.17902900 +P 3 +1 1.571464000 -0.19301000 +2 0.605580000 0.09605620 +3 0.098561000 0.98176090 P 1 - 1 0.0364590 1.0000000 +1 0.036459000 1.00000000 D 3 - 1 13.5367472123 0.1119134766 - 2 3.4401597836 0.4307135301 - 3 0.9443297182 0.6725709357 +1 13.5367472123 0.1119134766 +2 3.4401597836 0.4307135301 +3 0.9443297182 0.6725709357 D 1 - 1 0.2197057097 1.0000000 +1 0.2197057097 1.00000000 MANGANESE S 6 - 1 56347.140000000 0.00177158 - 2 8460.943000000 0.01357081 - 3 1927.325000000 0.06690605 - 4 543.234300000 0.23185410 - 5 173.990500000 0.47990460 - 6 59.360050000 0.34957370 +1 56347.140000000 0.00177158 +2 8460.943000000 0.01357081 +3 1927.325000000 0.06690605 +4 543.234300000 0.23185410 +5 173.990500000 0.47990460 +6 59.360050000 0.34957370 S 6 - 1 1165.4120000 0.0023887 - 2 277.3276000 0.0318171 - 3 89.4727800 0.1254670 - 4 33.4825600 -0.0295543 - 5 13.5403700 -0.6175160 - 6 5.5579720 -0.4544458 -P 6 - 1 1165.4120000 0.0039773 - 2 277.3276000 0.0310311 - 3 89.4727800 0.1351894 - 4 33.4825600 0.3457387 - 5 13.5403700 0.4629205 - 6 5.5579720 0.2090592 +1 1165.412000000 0.00238875 +2 277.327600000 0.03181708 +3 89.472780000 0.12546700 +4 33.482560000 -0.02955431 +5 13.540370000 -0.61751600 +6 5.557972000 -0.45444580 S 6 - 1 45.8353200 -0.0036659 - 2 15.1877700 0.0723197 - 3 6.5007100 0.2544486 - 4 2.7515830 -0.2910380 - 5 1.1454040 -0.7359860 - 6 0.4536870 -0.1997617 -P 6 - 1 45.8353200 -0.0068876 - 2 15.1877700 -0.0284682 - 3 6.5007100 0.0603183 - 4 2.7515830 0.3938961 - 5 1.1454040 0.5013769 - 6 0.4536870 0.1792264 +1 45.835320000 -0.00366586 +2 15.187770000 0.07231971 +3 6.500710000 0.25444860 +4 2.751583000 -0.29103800 +5 1.145404000 -0.73598600 +6 0.453687000 -0.19976170 S 3 - 1 1.7579990 0.0562857 - 2 0.6670220 0.2897491 - 3 0.1051290 -1.1406530 -P 3 - 1 1.7579990 -0.5035024 - 2 0.6670220 0.2345011 - 3 0.1051290 0.9141257 +1 1.757999000 0.05628572 +2 0.667022000 0.28974910 +3 0.105129000 -1.14065300 S 1 - 1 0.0384180 1.0000000 +1 0.038418000 1.00000000 +P 6 +1 1165.412000000 0.00397732 +2 277.327600000 0.03103112 +3 89.472780000 0.13518940 +4 33.482560000 0.34573870 +5 13.540370000 0.46292050 +6 5.557972000 0.20905920 +P 6 +1 45.835320000 -0.00688758 +2 15.187770000 -0.02846816 +3 6.500710000 0.06031832 +4 2.751583000 0.39389610 +5 1.145404000 0.50137690 +6 0.453687000 0.17922640 +P 3 +1 1.757999000 -0.50350240 +2 0.667022000 0.23450110 +3 0.105129000 0.91412570 P 1 - 1 0.0384180 1.0000000 +1 0.038418000 1.00000000 D 3 - 1 17.4640356959 0.1021964953 - 2 4.5235533151 0.4169414088 - 3 1.3041931349 0.6799648276 +1 17.4640356959 0.1021964953 +2 4.5235533151 0.4169414088 +3 1.3041931349 0.6799648276 D 1 - 1 0.3369193736 1.0000000 +1 0.3369193736 1.00000000 IRON S 6 - 1 61132.620000000 0.00176611 - 2 9179.342000000 0.01353038 - 3 2090.857000000 0.06673128 - 4 589.247900000 0.23148230 - 5 188.754300000 0.47970580 - 6 64.446290000 0.35019760 +1 61132.620000000 0.00176611 +2 9179.342000000 0.01353038 +3 2090.857000000 0.06673128 +4 589.247900000 0.23148230 +5 188.754300000 0.47970580 +6 64.446290000 0.35019760 S 6 - 1 1259.9800000 0.0024380 - 2 299.8761000 0.0322405 - 3 96.8491700 0.1265724 - 4 36.3102000 -0.0313990 - 5 14.7299600 -0.6207593 - 6 6.0660750 -0.4502914 -P 6 - 1 1259.9800000 0.0040280 - 2 299.8761000 0.0314465 - 3 96.8491700 0.1368317 - 4 36.3102000 0.3487236 - 5 14.7299600 0.4617931 - 6 6.0660750 0.2043058 +1 1259.980000000 0.00243801 +2 299.876100000 0.03224048 +3 96.849170000 0.12657240 +4 36.310200000 -0.03139902 +5 14.729960000 -0.62075930 +6 6.066075000 -0.45029140 S 6 - 1 50.4348500 -0.0038733 - 2 16.8392900 0.0719660 - 3 7.1920860 0.2556591 - 4 3.0534200 -0.2882837 - 5 1.2736430 -0.7342822 - 6 0.5040910 -0.2049353 -P 6 - 1 50.4348500 -0.0070171 - 2 16.8392900 -0.0287766 - 3 7.1920860 0.0618138 - 4 3.0534200 0.3954946 - 5 1.2736430 0.4989059 - 6 0.5040910 0.1791251 +1 50.434850000 -0.00387326 +2 16.839290000 0.07196598 +3 7.192086000 0.25565910 +4 3.053420000 -0.28828370 +5 1.273643000 -0.73428220 +6 0.504091000 -0.20493530 S 3 - 1 1.9503160 0.0569487 - 2 0.7367210 0.2882915 - 3 0.1141770 -1.1381590 -P 3 - 1 1.9503160 -0.4593796 - 2 0.7367210 0.2852139 - 3 0.1141770 0.9076485 +1 1.950316000 0.05694869 +2 0.736721000 0.28829150 +3 0.114177000 -1.13815900 S 1 - 1 0.0411480 1.0000000 +1 0.041148000 1.00000000 +P 6 +1 1259.980000000 0.00402802 +2 299.876100000 0.03144647 +3 96.849170000 0.13683170 +4 36.310200000 0.34872360 +5 14.729960000 0.46179310 +6 6.066075000 0.20430580 +P 6 +1 50.434850000 -0.00701713 +2 16.839290000 -0.02877660 +3 7.192086000 0.06181383 +4 3.053420000 0.39549460 +5 1.273643000 0.49890590 +6 0.504091000 0.17912510 +P 3 +1 1.950316000 -0.45937960 +2 0.736721000 0.28521390 +3 0.114177000 0.90764850 P 1 - 1 0.0411480 1.0000000 +1 0.041148000 1.00000000 D 3 - 1 19.2960488121 0.1050074059 - 2 5.0216501028 0.4228007951 - 3 1.4414455281 0.6740867843 +1 19.2960488121 0.1050074059 +2 5.0216501028 0.4228007951 +3 1.4414455281 0.6740867843 D 1 - 1 0.3646837240 1.0000000 +1 0.3646837240 1.00000000 COBALT S 6 - 1 66148.990000000 0.00175979 - 2 9933.077000000 0.01348162 - 3 2262.816000000 0.06649342 - 4 637.915400000 0.23079390 - 5 204.412200000 0.47929190 - 6 69.825380000 0.35140970 +1 66148.990000000 0.00175979 +2 9933.077000000 0.01348162 +3 2262.816000000 0.06649342 +4 637.915400000 0.23079390 +5 204.412200000 0.47929190 +6 69.825380000 0.35140970 S 6 - 1 1378.8410000 0.0023763 - 2 328.2694000 0.0316745 - 3 106.0946000 0.1262888 - 4 39.8327500 -0.0258455 - 5 16.1862200 -0.6183491 - 6 6.6677880 -0.4567008 -P 6 - 1 1378.8410000 0.0039715 - 2 328.2694000 0.0310817 - 3 106.0946000 0.1357439 - 4 39.8327500 0.3476827 - 5 16.1862200 0.4626340 - 6 6.6677880 0.2051632 +1 1378.841000000 0.00237628 +2 328.269400000 0.03167450 +3 106.094600000 0.12628880 +4 39.832750000 -0.02584552 +5 16.186220000 -0.61834910 +6 6.667788000 -0.45670080 S 6 - 1 54.5235500 -0.0039930 - 2 18.2978300 0.0740966 - 3 7.8673480 0.2542000 - 4 3.3405340 -0.2921657 - 5 1.3937560 -0.7318703 - 6 0.5513260 -0.2040784 -P 6 - 1 54.5235500 -0.0072908 - 2 18.2978300 -0.0292603 - 3 7.8673480 0.0656415 - 4 3.3405340 0.4000652 - 5 1.3937560 0.4950236 - 6 0.5513260 0.1758240 +1 54.523550000 -0.00399300 +2 18.297830000 0.07409663 +3 7.867348000 0.25420000 +4 3.340534000 -0.29216570 +5 1.393756000 -0.73187030 +6 0.551326000 -0.20407840 S 3 - 1 2.1519470 0.0537984 - 2 0.8110630 0.2759971 - 3 0.1210170 -1.1296920 -P 3 - 1 2.1519470 -0.2165496 - 2 0.8110630 0.1240488 - 3 0.1210170 0.9724064 +1 2.151947000 0.05379843 +2 0.811063000 0.27599710 +3 0.121017000 -1.12969200 S 1 - 1 0.0430370 1.0000000 +1 0.043037000 1.00000000 +P 6 +1 1378.841000000 0.00397149 +2 328.269400000 0.03108174 +3 106.094600000 0.13574390 +4 39.832750000 0.34768270 +5 16.186220000 0.46263400 +6 6.667788000 0.20516320 +P 6 +1 54.523550000 -0.00729077 +2 18.297830000 -0.02926027 +3 7.867348000 0.06564150 +4 3.340534000 0.40006520 +5 1.393756000 0.49502360 +6 0.551326000 0.17582400 +P 3 +1 2.151947000 -0.21654960 +2 0.811063000 0.12404880 +3 0.121017000 0.97240640 P 1 - 1 0.0430370 1.0000000 +1 0.043037000 1.00000000 D 3 - 1 21.3342776067 0.1068275301 - 2 5.5768194304 0.4266878706 - 3 1.5985127182 0.6698677042 +1 21.3342776067 0.1068275301 +2 5.5768194304 0.4266878706 +3 1.5985127182 0.6698677042 D 1 - 1 0.3995329086 1.0000000 +1 0.3995329086 1.00000000 NICKEL S 6 - 1 71396.350000000 0.00175300 - 2 10720.840000000 0.01343122 - 3 2442.129000000 0.06627041 - 4 688.426500000 0.23025080 - 5 220.615300000 0.47901860 - 6 75.393730000 0.35234440 +1 71396.350000000 0.00175300 +2 10720.840000000 0.01343122 +3 2442.129000000 0.06627041 +4 688.426500000 0.23025080 +5 220.615300000 0.47901860 +6 75.393730000 0.35234440 S 6 - 1 1492.5320000 0.0023707 - 2 355.4013000 0.0316057 - 3 114.9534000 0.1266335 - 4 43.2204300 -0.0241704 - 5 17.5971000 -0.6187775 - 6 7.2577650 -0.4576770 -P 6 - 1 1492.5320000 0.0039676 - 2 355.4013000 0.0310948 - 3 114.9534000 0.1359517 - 4 43.2204300 0.3485136 - 5 17.5971000 0.4625498 - 6 7.2577650 0.2035186 +1 1492.532000000 0.00237071 +2 355.401300000 0.03160566 +3 114.953400000 0.12663350 +4 43.220430000 -0.02417037 +5 17.597100000 -0.61877750 +6 7.257765000 -0.45767700 S 6 - 1 59.3526100 -0.0041620 - 2 20.0218100 0.0742511 - 3 8.6145610 0.2541360 - 4 3.6605310 -0.2903477 - 5 1.5281110 -0.7302121 - 6 0.6040570 -0.2076057 -P 6 - 1 59.3526100 -0.0074214 - 2 20.0218100 -0.0295341 - 3 8.6145610 0.0673185 - 4 3.6605310 0.4016660 - 5 1.5281110 0.4926623 - 6 0.6040570 0.1756893 +1 59.352610000 -0.00416200 +2 20.021810000 0.07425111 +3 8.614561000 0.25413600 +4 3.660531000 -0.29034770 +5 1.528111000 -0.73021210 +6 0.604057000 -0.20760570 S 3 - 1 2.3792760 0.0515789 - 2 0.8858390 0.2707611 - 3 0.1285290 -1.1247700 -P 3 - 1 2.3792760 -0.1887663 - 2 0.8858390 0.1015199 - 3 0.1285290 0.9790906 +1 2.379276000 0.05157888 +2 0.885839000 0.27076110 +3 0.128529000 -1.12477000 S 1 - 1 0.0451950 1.0000000 +1 0.045195000 1.00000000 +P 6 +1 1492.532000000 0.00396755 +2 355.401300000 0.03109479 +3 114.953400000 0.13595170 +4 43.220430000 0.34851360 +5 17.597100000 0.46254980 +6 7.257765000 0.20351860 +P 6 +1 59.352610000 -0.00742145 +2 20.021810000 -0.02953410 +3 8.614561000 0.06731852 +4 3.660531000 0.40166600 +5 1.528111000 0.49266230 +6 0.604057000 0.17568930 +P 3 +1 2.379276000 -0.18876630 +2 0.885839000 0.10151990 +3 0.128529000 0.97909060 P 1 - 1 0.0451950 1.0000000 +1 0.045195000 1.00000000 D 3 - 1 23.4797449981 0.1083435458 - 2 6.1618058722 0.4298776432 - 3 1.7645451103 0.6663191638 +1 23.4797449981 0.1083435458 +2 6.1618058722 0.4298776432 +3 1.7645451103 0.6663191638 D 1 - 1 0.4366865521 1.0000000 +1 0.4366865521 1.00000000 COPPER S 6 - 1 76794.380000000 0.00174816 - 2 11530.700000000 0.01339602 - 3 2626.575000000 0.06610885 - 4 740.490300000 0.22982650 - 5 237.352800000 0.47876750 - 6 81.158180000 0.35307390 +1 76794.380000000 0.00174816 +2 11530.700000000 0.01339602 +3 2626.575000000 0.06610885 +4 740.490300000 0.22982650 +5 237.352800000 0.47876750 +6 81.158180000 0.35307390 S 6 - 1 1610.8140000 0.0023640 - 2 383.6367000 0.0315363 - 3 124.1733000 0.1269452 - 4 46.7467800 -0.0226284 - 5 19.0656900 -0.6192080 - 6 7.8715670 -0.4585393 -P 6 - 1 1610.8140000 0.0039633 - 2 383.6367000 0.0311022 - 3 124.1733000 0.1361350 - 4 46.7467800 0.3492914 - 5 19.0656900 0.4624780 - 6 7.8715670 0.2020102 +1 1610.814000000 0.00236405 +2 383.636700000 0.03153635 +3 124.173300000 0.12694520 +4 46.746780000 -0.02262840 +5 19.065690000 -0.61920800 +6 7.871567000 -0.45853930 S 6 - 1 64.4573200 -0.0043311 - 2 21.8521200 0.0741231 - 3 9.4053430 0.2542108 - 4 3.9991680 -0.2874843 - 5 1.6702970 -0.7291436 - 6 0.6596270 -0.2113951 -P 6 - 1 64.4573200 -0.0075237 - 2 21.8521200 -0.0297569 - 3 9.4053430 0.0684965 - 4 3.9991680 0.4027141 - 5 1.6702970 0.4908490 - 6 0.6596270 0.1759268 +1 64.457320000 -0.00433108 +2 21.852120000 0.07412307 +3 9.405343000 0.25421080 +4 3.999168000 -0.28748430 +5 1.670297000 -0.72914360 +6 0.659627000 -0.21139510 S 3 - 1 2.6000880 0.0502758 - 2 0.9630940 0.2650040 - 3 0.1361610 -1.1201550 -P 3 - 1 2.6000880 -0.1702911 - 2 0.9630940 0.0931013 - 3 0.1361610 0.9814336 +1 2.600088000 0.05027577 +2 0.963094000 0.26500400 +3 0.136161000 -1.12015500 S 1 - 1 0.0473320 1.0000000 +1 0.047332000 1.00000000 +P 6 +1 1610.814000000 0.00396331 +2 383.636700000 0.03110223 +3 124.173300000 0.13613500 +4 46.746780000 0.34929140 +5 19.065690000 0.46247800 +6 7.871567000 0.20201020 +P 6 +1 64.457320000 -0.00752373 +2 21.852120000 -0.02975687 +3 9.405343000 0.06849654 +4 3.999168000 0.40271410 +5 1.670297000 0.49084900 +6 0.659627000 0.17592680 +P 3 +1 2.600088000 -0.17029110 +2 0.963094000 0.09310133 +3 0.136161000 0.98143360 P 1 - 1 0.0473320 1.0000000 +1 0.047332000 1.00000000 D 3 - 1 23.7507076365 0.1176454522 - 2 6.2001031538 0.4444063028 - 3 1.7193642175 0.6546667345 +1 23.7507076365 0.1176454522 +2 6.2001031538 0.4444063028 +3 1.7193642175 0.6546667345 D 1 - 1 0.3881782772 1.0000000 - - +1 0.3881782772 1.00000000 +$END \ No newline at end of file diff --git a/data/basis/maug-cc-pv_d+d_z b/data/basis/maug-cc-pv_d+d_z deleted file mode 100644 index b4359b2b..00000000 --- a/data/basis/maug-cc-pv_d+d_z +++ /dev/null @@ -1,817 +0,0 @@ -HYDROGEN -S 3 - 1 13.0100000 0.0196850 - 2 1.9620000 0.1379770 - 3 0.4446000 0.4781480 -S 1 - 1 0.1220000 1.0000000 -P 1 - 1 0.7270000 1.0000000 - -HELIUM -S 3 - 1 38.3600000 0.0238090 - 2 5.7700000 0.1548910 - 3 1.2400000 0.4699870 -S 1 - 1 0.2976000 1.0000000 -P 1 - 1 1.2750000 1.0000000 - -LITHIUM -S 8 - 1 1469.0000000 0.0007660 - 2 220.5000000 0.0058920 - 3 50.2600000 0.0296710 - 4 14.2400000 0.1091800 - 5 4.5810000 0.2827890 - 6 1.5800000 0.4531230 - 7 0.5640000 0.2747740 - 8 0.0734500 0.0097510 -S 8 - 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1 1.2060000 1.0000000 -P 1 - 1 0.1545000 1.0000000 -P 1 - 1 0.0487000 1.0000000 -D 1 - 1 0.4100000 1.0000000 -D 1 - 1 1.2540000 1.0000000 -F 1 - 1 0.8900000 1.0000000 - - diff --git a/data/basis/may-cc-pv_q+d_z b/data/basis/may-cc-pv_q+d_z index 5b5c33d7..3cfa00ae 100644 --- a/data/basis/may-cc-pv_q+d_z +++ b/data/basis/may-cc-pv_q+d_z @@ -1,1017 +1,1272 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: may-cc-pV(Q+d)Z +! Description: may-cc-pV(Q+d)Z basis of Papajak/Truhlar +! Role: orbital +! Version: 0 (Data from the Original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 +1 82.6400000 0.0020060 +2 12.4100000 0.0153430 +3 2.8240000 0.0755790 S 1 - 1 0.3258000 1.0000000 +1 0.7977000 1.0000000 S 1 - 1 0.1027000 1.0000000 +1 0.2581000 1.0000000 +S 1 +1 0.0898900 1.0000000 P 1 - 1 1.4070000 1.0000000 +1 2.2920000 1.0000000 P 1 - 1 0.3880000 1.0000000 +1 0.8380000 1.0000000 +P 1 +1 0.2920000 1.0000000 D 1 - 1 1.0570000 1.0000000 +1 2.0620000 1.0000000 +D 1 +1 0.6620000 1.0000000 +F 1 +1 1.3970000 1.0000000 HELIUM S 4 - 1 234.0000000 0.0025870 - 2 35.1600000 0.0195330 - 3 7.9890000 0.0909980 - 4 2.2120000 0.2720500 +1 528.5000000 0.0009400 +2 79.3100000 0.0072140 +3 18.0500000 0.0359750 +4 5.0850000 0.1277820 S 1 - 1 0.6669000 1.0000000 +1 1.6090000 1.0000000 S 1 - 1 0.2089000 1.0000000 +1 0.5363000 1.0000000 +S 1 +1 0.1833000 1.0000000 P 1 - 1 3.0440000 1.0000000 +1 5.9940000 1.0000000 P 1 - 1 0.7580000 1.0000000 +1 1.7450000 1.0000000 +P 1 +1 0.5600000 1.0000000 D 1 - 1 1.9650000 1.0000000 +1 4.2990000 1.0000000 +D 1 +1 1.2230000 1.0000000 +F 1 +1 2.6800000 1.0000000 LITHIUM S 9 - 1 5988.0000000 0.0001330 - 2 898.9000000 0.0010250 - 3 205.9000000 0.0052720 - 4 59.2400000 0.0209290 - 5 19.8700000 0.0663400 - 6 7.4060000 0.1657750 - 7 2.9300000 0.3150380 - 8 1.1890000 0.3935230 - 9 0.4798000 0.1908700 +1 6601.0000000 0.0001170 +2 989.7000000 0.0009110 +3 225.7000000 0.0047280 +4 64.2900000 0.0191970 +5 21.1800000 0.0630470 +6 7.7240000 0.1632080 +7 3.0030000 0.3148270 +8 1.2120000 0.3939360 +9 0.4930000 0.1969180 S 9 - 1 5988.0000000 -0.0000210 - 2 898.9000000 -0.0001610 - 3 205.9000000 -0.0008200 - 4 59.2400000 -0.0033260 - 5 19.8700000 -0.0105190 - 6 7.4060000 -0.0280970 - 7 2.9300000 -0.0559360 - 8 1.1890000 -0.0992370 - 9 0.4798000 -0.1121890 +1 6601.0000000 -0.0000180 +2 989.7000000 -0.0001420 +3 225.7000000 -0.0007410 +4 64.2900000 -0.0030200 +5 21.1800000 -0.0101230 +6 7.7240000 -0.0270940 +7 3.0030000 -0.0573590 +8 1.2120000 -0.0938950 +9 0.4930000 -0.1210910 S 1 - 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1 1.0220000 1.0000000 +1 0.7207000 1.0000000 P 1 - 1 0.1301000 1.0000000 +1 0.2839000 1.0000000 P 1 - 1 0.0419000 1.0000000 +1 0.1060000 1.0000000 +P 1 +1 0.0376000 1.0000000 D 1 - 1 4.6100000 1.0000000 +1 5.191 1.0000000 D 1 - 1 1.0110000 1.0000000 +1 1.276 1.0000000 D 1 - 1 0.3390000 1.0000000 +1 0.583 1.0000000 +D 1 +1 0.243 1.0000000 +D 1 +1 0.0912000 1.0000000 F 1 - 1 0.7060000 1.0000000 +1 1.0890000 1.0000000 +F 1 +1 0.4230000 1.0000000 +G 1 +1 0.8270000 1.0000000 ARGON S 13 - 1 545000.0000000 0.455828E-04 - 2 81640.0000000 0.354108E-03 - 3 18580.0000000 0.185797E-02 - 4 5261.0000000 0.776851E-02 - 5 1717.0000000 0.274232E-01 - 6 619.9000000 0.823836E-01 - 7 241.6000000 0.201230E+00 - 8 99.7900000 0.356781E+00 - 9 43.1500000 0.349563E+00 - 10 19.1400000 0.118266E+00 - 11 7.4880000 0.560190E-02 - 12 3.2050000 0.483473E-03 - 13 0.5204000 0.292025E-04 +1 950600.0000000 0.227545E-04 +2 142300.0000000 0.176945E-03 +3 32360.0000000 0.931282E-03 +4 9145.0000000 0.392860E-02 +5 2970.0000000 0.142064E-01 +6 1064.0000000 0.448114E-01 +7 410.8000000 0.121001E+00 +8 168.0000000 0.260579E+00 +9 71.9900000 0.381364E+00 +10 31.6700000 0.276058E+00 +11 12.8900000 0.505179E-01 +12 5.9290000 -0.359866E-02 +13 2.6780000 0.218798E-02 S 13 - 1 545000.0000000 -0.129551E-04 - 2 81640.0000000 -0.100428E-03 - 3 18580.0000000 -0.529583E-03 - 4 5261.0000000 -0.221396E-02 - 5 1717.0000000 -0.796845E-02 - 6 619.9000000 -0.245803E-01 - 7 241.6000000 -0.657798E-01 - 8 99.7900000 -0.137942E+00 - 9 43.1500000 -0.201630E+00 - 10 19.1400000 -0.412834E-01 - 11 7.4880000 0.484680E+00 - 12 3.2050000 0.579224E+00 - 13 0.5204000 -0.727553E-02 +1 950600.0000000 -0.646201E-05 +2 142300.0000000 -0.502346E-04 +3 32360.0000000 -0.264804E-03 +4 9145.0000000 -0.111895E-02 +5 2970.0000000 -0.408276E-02 +6 1064.0000000 -0.131216E-01 +7 410.8000000 -0.372855E-01 +8 168.0000000 -0.894709E-01 +9 71.9900000 -0.168054E+00 +10 31.6700000 -0.179594E+00 +11 12.8900000 0.102953E+00 +12 5.9290000 0.562630E+00 +13 2.6780000 0.450355E+00 S 13 - 1 545000.0000000 0.404990E-05 - 2 81640.0000000 0.313691E-04 - 3 18580.0000000 0.165646E-03 - 4 5261.0000000 0.691662E-03 - 5 1717.0000000 0.249790E-02 - 6 619.9000000 0.771074E-02 - 7 241.6000000 0.208714E-01 - 8 99.7900000 0.443965E-01 - 9 43.1500000 0.680224E-01 - 10 19.1400000 0.141350E-01 - 11 7.4880000 -0.207489E+00 - 12 3.2050000 -0.425045E+00 - 13 0.5204000 0.733627E+00 +1 950600.0000000 0.202056E-05 +2 142300.0000000 0.156851E-04 +3 32360.0000000 0.828617E-04 +4 9145.0000000 0.349264E-03 +5 2970.0000000 0.127976E-02 +6 1064.0000000 0.410365E-02 +7 410.8000000 0.117789E-01 +8 168.0000000 0.283868E-01 +9 71.9900000 0.552406E-01 +10 31.6700000 0.607492E-01 +11 12.8900000 -0.362012E-01 +12 5.9290000 -0.275398E+00 +13 2.6780000 -0.362845E+00 S 1 - 1 1.1960000 1.0000000 +1 0.9416000 1.0000000 S 1 - 1 0.1954000 1.0000000 +1 0.4239000 1.0000000 S 1 - 1 0.0685000 1.0000000 -P 7 - 1 761.8000000 0.236976E-02 - 2 180.2000000 0.190199E-01 - 3 57.5000000 0.880807E-01 - 4 21.2400000 0.256377E+00 - 5 8.3880000 0.438711E+00 - 6 3.4160000 0.347569E+00 - 7 0.4523000 -0.523882E-02 -P 7 - 1 761.8000000 -0.667211E-03 - 2 180.2000000 -0.532717E-02 - 3 57.5000000 -0.255494E-01 - 4 21.2400000 -0.757197E-01 - 5 8.3880000 -0.141133E+00 - 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: may-cc-pV(T+d)Z +! Description: may-cc-pV(T+d)Z basis of Papajak/Truhlar +! Role: orbital +! Version: 0 (Data from the Original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 +1 33.8700000 0.0060680 +2 5.0950000 0.0453080 +3 1.1590000 0.2028220 S 1 - 1 0.3258000 1.0000000 +1 0.3258000 1.0000000 S 1 - 1 0.1027000 1.0000000 +1 0.1027000 1.0000000 P 1 - 1 1.4070000 1.0000000 +1 1.4070000 1.0000000 P 1 - 1 0.3880000 1.0000000 +1 0.3880000 1.0000000 D 1 - 1 1.0570000 1.0000000 +1 1.0570000 1.0000000 HELIUM S 4 - 1 234.0000000 0.0025870 - 2 35.1600000 0.0195330 - 3 7.9890000 0.0909980 - 4 2.2120000 0.2720500 +1 234.0000000 0.0025870 +2 35.1600000 0.0195330 +3 7.9890000 0.0909980 +4 2.2120000 0.2720500 S 1 - 1 0.6669000 1.0000000 +1 0.6669000 1.0000000 S 1 - 1 0.2089000 1.0000000 +1 0.2089000 1.0000000 P 1 - 1 3.0440000 1.0000000 +1 3.0440000 1.0000000 P 1 - 1 0.7580000 1.0000000 +1 0.7580000 1.0000000 D 1 - 1 1.9650000 1.0000000 +1 1.9650000 1.0000000 LITHIUM S 9 - 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1 0.0076000 1.0000000 +1 0.0076000 1.0000000 P 3 - 1 3.2660000 0.0086300 - 2 0.6511000 0.0475380 - 3 0.1696000 0.2097720 +1 3.2660000 0.0086300 +2 0.6511000 0.0475380 +3 0.1696000 0.2097720 P 1 - 1 0.0557800 1.0000000 +1 0.0557800 1.0000000 P 1 - 1 0.0205000 1.0000000 +1 0.0205000 1.0000000 P 1 - 1 0.0091000 1.0000000 +1 0.0091000 1.0000000 D 1 - 1 0.1874000 1.0000000 +1 0.1874000 1.0000000 D 1 - 1 0.0801000 1.0000000 +1 0.0801000 1.0000000 F 1 - 1 0.1829000 1.0000000 +1 0.1829000 1.0000000 BERYLLIUM S 9 - 1 6863.0000000 0.0002360 - 2 1030.0000000 0.0018260 - 3 234.7000000 0.0094520 - 4 66.5600000 0.0379570 - 5 21.6900000 0.1199650 - 6 7.7340000 0.2821620 - 7 2.9160000 0.4274040 - 8 1.1300000 0.2662780 - 9 0.1101000 -0.0072750 +1 6863.0000000 0.0002360 +2 1030.0000000 0.0018260 +3 234.7000000 0.0094520 +4 66.5600000 0.0379570 +5 21.6900000 0.1199650 +6 7.7340000 0.2821620 +7 2.9160000 0.4274040 +8 1.1300000 0.2662780 +9 0.1101000 -0.0072750 S 9 - 1 6863.0000000 -0.0000430 - 2 1030.0000000 -0.0003330 - 3 234.7000000 -0.0017360 - 4 66.5600000 -0.0070120 - 5 21.6900000 -0.0231260 - 6 7.7340000 -0.0581380 - 7 2.9160000 -0.1145560 - 8 1.1300000 -0.1359080 - 9 0.1101000 0.5774410 +1 6863.0000000 -0.0000430 +2 1030.0000000 -0.0003330 +3 234.7000000 -0.0017360 +4 66.5600000 -0.0070120 +5 21.6900000 -0.0231260 +6 7.7340000 -0.0581380 +7 2.9160000 -0.1145560 +8 1.1300000 -0.1359080 +9 0.1101000 0.5774410 S 1 - 1 0.2577000 1.0000000 +1 0.2577000 1.0000000 S 1 - 1 0.0440900 1.0000000 +1 0.0440900 1.0000000 S 1 - 1 0.0150300 1.0000000 +1 0.0150300 1.0000000 P 3 - 1 7.4360000 0.0107360 - 2 1.5770000 0.0628540 - 3 0.4352000 0.2481800 +1 7.4360000 0.0107360 +2 1.5770000 0.0628540 +3 0.4352000 0.2481800 P 1 - 1 0.1438000 1.0000000 +1 0.1438000 1.0000000 P 1 - 1 0.0499400 1.0000000 +1 0.0499400 1.0000000 P 1 - 1 0.0070600 1.0000000 +1 0.0070600 1.0000000 D 1 - 1 0.3480000 1.0000000 +1 0.3480000 1.0000000 D 1 - 1 0.1803000 1.0000000 +1 0.1803000 1.0000000 F 1 - 1 0.3250000 1.0000000 +1 0.3250000 1.0000000 BORON S 8 - 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3 0.7475000 0.2772750 +1 12.0500000 0.0131180 +2 2.6130000 0.0798960 +3 0.7475000 0.2772750 P 1 - 1 0.2385000 1.0000000 +1 0.2385000 1.0000000 P 1 - 1 0.0769800 1.0000000 +1 0.0769800 1.0000000 P 1 - 1 0.0209600 1.0000000 +1 0.0209600 1.0000000 D 1 - 1 0.6610000 1.0000000 +1 0.6610000 1.0000000 D 1 - 1 0.1990000 1.0000000 +1 0.1990000 1.0000000 F 1 - 1 0.4900000 1.0000000 +1 0.4900000 1.0000000 CARBON S 8 - 1 8236.0000000 0.0005310 - 2 1235.0000000 0.0041080 - 3 280.8000000 0.0210870 - 4 79.2700000 0.0818530 - 5 25.5900000 0.2348170 - 6 8.9970000 0.4344010 - 7 3.3190000 0.3461290 - 8 0.3643000 -0.0089830 +1 8236.0000000 0.0005310 +2 1235.0000000 0.0041080 +3 280.8000000 0.0210870 +4 79.2700000 0.0818530 +5 25.5900000 0.2348170 +6 8.9970000 0.4344010 +7 3.3190000 0.3461290 +8 0.3643000 -0.0089830 S 8 - 1 8236.0000000 -0.0001130 - 2 1235.0000000 -0.0008780 - 3 280.8000000 -0.0045400 - 4 79.2700000 -0.0181330 - 5 25.5900000 -0.0557600 - 6 8.9970000 -0.1268950 - 7 3.3190000 -0.1703520 - 8 0.3643000 0.5986840 +1 8236.0000000 -0.0001130 +2 1235.0000000 -0.0008780 +3 280.8000000 -0.0045400 +4 79.2700000 -0.0181330 +5 25.5900000 -0.0557600 +6 8.9970000 -0.1268950 +7 3.3190000 -0.1703520 +8 0.3643000 0.5986840 S 1 - 1 0.9059000 1.0000000 +1 0.9059000 1.0000000 S 1 - 1 0.1285000 1.0000000 +1 0.1285000 1.0000000 S 1 - 1 0.0440200 1.0000000 +1 0.0440200 1.0000000 P 3 - 1 18.7100000 0.0140310 - 2 4.1330000 0.0868660 - 3 1.2000000 0.2902160 +1 18.7100000 0.0140310 +2 4.1330000 0.0868660 +3 1.2000000 0.2902160 P 1 - 1 0.3827000 1.0000000 +1 0.3827000 1.0000000 P 1 - 1 0.1209000 1.0000000 +1 0.1209000 1.0000000 P 1 - 1 0.0356900 1.0000000 +1 0.0356900 1.0000000 D 1 - 1 1.0970000 1.0000000 +1 1.0970000 1.0000000 D 1 - 1 0.3180000 1.0000000 +1 0.3180000 1.0000000 F 1 - 1 0.7610000 1.0000000 +1 0.7610000 1.0000000 NITROGEN S 8 - 1 11420.0000000 0.0005230 - 2 1712.0000000 0.0040450 - 3 389.3000000 0.0207750 - 4 110.0000000 0.0807270 - 5 35.5700000 0.2330740 - 6 12.5400000 0.4335010 - 7 4.6440000 0.3474720 - 8 0.5118000 -0.0085080 +1 11420.0000000 0.0005230 +2 1712.0000000 0.0040450 +3 389.3000000 0.0207750 +4 110.0000000 0.0807270 +5 35.5700000 0.2330740 +6 12.5400000 0.4335010 +7 4.6440000 0.3474720 +8 0.5118000 -0.0085080 S 8 - 1 11420.0000000 -0.0001150 - 2 1712.0000000 -0.0008950 - 3 389.3000000 -0.0046240 - 4 110.0000000 -0.0185280 - 5 35.5700000 -0.0573390 - 6 12.5400000 -0.1320760 - 7 4.6440000 -0.1725100 - 8 0.5118000 0.5999440 +1 11420.0000000 -0.0001150 +2 1712.0000000 -0.0008950 +3 389.3000000 -0.0046240 +4 110.0000000 -0.0185280 +5 35.5700000 -0.0573390 +6 12.5400000 -0.1320760 +7 4.6440000 -0.1725100 +8 0.5118000 0.5999440 S 1 - 1 1.2930000 1.0000000 +1 1.2930000 1.0000000 S 1 - 1 0.1787000 1.0000000 +1 0.1787000 1.0000000 S 1 - 1 0.0576000 1.0000000 +1 0.0576000 1.0000000 P 3 - 1 26.6300000 0.0146700 - 2 5.9480000 0.0917640 - 3 1.7420000 0.2986830 +1 26.6300000 0.0146700 +2 5.9480000 0.0917640 +3 1.7420000 0.2986830 P 1 - 1 0.5550000 1.0000000 +1 0.5550000 1.0000000 P 1 - 1 0.1725000 1.0000000 +1 0.1725000 1.0000000 P 1 - 1 0.0491000 1.0000000 +1 0.0491000 1.0000000 D 1 - 1 1.6540000 1.0000000 +1 1.6540000 1.0000000 D 1 - 1 0.4690000 1.0000000 +1 0.4690000 1.0000000 F 1 - 1 1.0930000 1.0000000 +1 1.0930000 1.0000000 OXYGEN S 8 - 1 15330.0000000 0.0005080 - 2 2299.0000000 0.0039290 - 3 522.4000000 0.0202430 - 4 147.3000000 0.0791810 - 5 47.5500000 0.2306870 - 6 16.7600000 0.4331180 - 7 6.2070000 0.3502600 - 8 0.6882000 -0.0081540 +1 15330.0000000 0.0005080 +2 2299.0000000 0.0039290 +3 522.4000000 0.0202430 +4 147.3000000 0.0791810 +5 47.5500000 0.2306870 +6 16.7600000 0.4331180 +7 6.2070000 0.3502600 +8 0.6882000 -0.0081540 S 8 - 1 15330.0000000 -0.0001150 - 2 2299.0000000 -0.0008950 - 3 522.4000000 -0.0046360 - 4 147.3000000 -0.0187240 - 5 47.5500000 -0.0584630 - 6 16.7600000 -0.1364630 - 7 6.2070000 -0.1757400 - 8 0.6882000 0.6034180 +1 15330.0000000 -0.0001150 +2 2299.0000000 -0.0008950 +3 522.4000000 -0.0046360 +4 147.3000000 -0.0187240 +5 47.5500000 -0.0584630 +6 16.7600000 -0.1364630 +7 6.2070000 -0.1757400 +8 0.6882000 0.6034180 S 1 - 1 1.7520000 1.0000000 +1 1.7520000 1.0000000 S 1 - 1 0.2384000 1.0000000 +1 0.2384000 1.0000000 S 1 - 1 0.0737600 1.0000000 +1 0.0737600 1.0000000 P 3 - 1 34.4600000 0.0159280 - 2 7.7490000 0.0997400 - 3 2.2800000 0.3104920 +1 34.4600000 0.0159280 +2 7.7490000 0.0997400 +3 2.2800000 0.3104920 P 1 - 1 0.7156000 1.0000000 +1 0.7156000 1.0000000 P 1 - 1 0.2140000 1.0000000 +1 0.2140000 1.0000000 P 1 - 1 0.0597400 1.0000000 +1 0.0597400 1.0000000 D 1 - 1 2.3140000 1.0000000 +1 2.3140000 1.0000000 D 1 - 1 0.6450000 1.0000000 +1 0.6450000 1.0000000 F 1 - 1 1.4280000 1.0000000 +1 1.4280000 1.0000000 FLUORINE S 8 - 1 19500.0000000 0.0005070 - 2 2923.0000000 0.0039230 - 3 664.5000000 0.0202000 - 4 187.5000000 0.0790100 - 5 60.6200000 0.2304390 - 6 21.4200000 0.4328720 - 7 7.9500000 0.3499640 - 8 0.8815000 -0.0078920 +1 19500.0000000 0.0005070 +2 2923.0000000 0.0039230 +3 664.5000000 0.0202000 +4 187.5000000 0.0790100 +5 60.6200000 0.2304390 +6 21.4200000 0.4328720 +7 7.9500000 0.3499640 +8 0.8815000 -0.0078920 S 8 - 1 19500.0000000 -0.0001170 - 2 2923.0000000 -0.0009120 - 3 664.5000000 -0.0047170 - 4 187.5000000 -0.0190860 - 5 60.6200000 -0.0596550 - 6 21.4200000 -0.1400100 - 7 7.9500000 -0.1767820 - 8 0.8815000 0.6050430 +1 19500.0000000 -0.0001170 +2 2923.0000000 -0.0009120 +3 664.5000000 -0.0047170 +4 187.5000000 -0.0190860 +5 60.6200000 -0.0596550 +6 21.4200000 -0.1400100 +7 7.9500000 -0.1767820 +8 0.8815000 0.6050430 S 1 - 1 2.2570000 1.0000000 +1 2.2570000 1.0000000 S 1 - 1 0.3041000 1.0000000 +1 0.3041000 1.0000000 S 1 - 1 0.0915800 1.0000000 +1 0.0915800 1.0000000 P 3 - 1 43.8800000 0.0166650 - 2 9.9260000 0.1044720 - 3 2.9300000 0.3172600 +1 43.8800000 0.0166650 +2 9.9260000 0.1044720 +3 2.9300000 0.3172600 P 1 - 1 0.9132000 1.0000000 +1 0.9132000 1.0000000 P 1 - 1 0.2672000 1.0000000 +1 0.2672000 1.0000000 P 1 - 1 0.0736100 1.0000000 +1 0.0736100 1.0000000 D 1 - 1 3.1070000 1.0000000 +1 3.1070000 1.0000000 D 1 - 1 0.8550000 1.0000000 +1 0.8550000 1.0000000 F 1 - 1 1.9170000 1.0000000 +1 1.9170000 1.0000000 NEON S 8 - 1 24350.0000000 0.0005020 - 2 3650.0000000 0.0038810 - 3 829.6000000 0.0199970 - 4 234.0000000 0.0784180 - 5 75.6100000 0.2296760 - 6 26.7300000 0.4327220 - 7 9.9270000 0.3506420 - 8 1.1020000 -0.0076450 +1 24350.0000000 0.0005020 +2 3650.0000000 0.0038810 +3 829.6000000 0.0199970 +4 234.0000000 0.0784180 +5 75.6100000 0.2296760 +6 26.7300000 0.4327220 +7 9.9270000 0.3506420 +8 1.1020000 -0.0076450 S 8 - 1 24350.0000000 -0.0001180 - 2 3650.0000000 -0.0009150 - 3 829.6000000 -0.0047370 - 4 234.0000000 -0.0192330 - 5 75.6100000 -0.0603690 - 6 26.7300000 -0.1425080 - 7 9.9270000 -0.1777100 - 8 1.1020000 0.6058360 +1 24350.0000000 -0.0001180 +2 3650.0000000 -0.0009150 +3 829.6000000 -0.0047370 +4 234.0000000 -0.0192330 +5 75.6100000 -0.0603690 +6 26.7300000 -0.1425080 +7 9.9270000 -0.1777100 +8 1.1020000 0.6058360 S 1 - 1 2.8360000 1.0000000 +1 2.8360000 1.0000000 S 1 - 1 0.3782000 1.0000000 +1 0.3782000 1.0000000 S 1 - 1 0.1133000 1.0000000 +1 0.1133000 1.0000000 P 3 - 1 54.7000000 0.0171510 - 2 12.4300000 0.1076560 - 3 3.6790000 0.3216810 +1 54.7000000 0.0171510 +2 12.4300000 0.1076560 +3 3.6790000 0.3216810 P 1 - 1 1.1430000 1.0000000 +1 1.1430000 1.0000000 P 1 - 1 0.3300000 1.0000000 +1 0.3300000 1.0000000 P 1 - 1 0.0917500 1.0000000 +1 0.0917500 1.0000000 D 1 - 1 4.0140000 1.0000000 +1 4.0140000 1.0000000 D 1 - 1 1.0960000 1.0000000 +1 1.0960000 1.0000000 F 1 - 1 2.5440000 1.0000000 +1 2.5440000 1.0000000 SODIUM S 14 - 1 423000.0000000 0.180618E-04 - 2 63340.0000000 0.140430E-03 - 3 14410.0000000 0.738438E-03 - 4 4077.0000000 0.311182E-02 - 5 1328.0000000 0.112081E-01 - 6 478.6000000 0.352828E-01 - 7 186.2000000 0.959897E-01 - 8 76.9200000 0.213735E+00 - 9 33.3200000 0.348688E+00 - 10 15.0000000 0.324566E+00 - 11 6.8690000 0.112633E+00 - 12 2.6830000 0.706797E-02 - 13 1.1090000 0.598010E-03 - 14 0.0601500 -0.530870E-05 +1 423000.0000000 0.180618E-04 +2 63340.0000000 0.140430E-03 +3 14410.0000000 0.738438E-03 +4 4077.0000000 0.311182E-02 +5 1328.0000000 0.112081E-01 +6 478.6000000 0.352828E-01 +7 186.2000000 0.959897E-01 +8 76.9200000 0.213735E+00 +9 33.3200000 0.348688E+00 +10 15.0000000 0.324566E+00 +11 6.8690000 0.112633E+00 +12 2.6830000 0.706797E-02 +13 1.1090000 0.598010E-03 +14 0.0601500 -0.530870E-05 S 14 - 1 423000.0000000 -0.440653E-05 - 2 63340.0000000 -0.343443E-04 - 3 14410.0000000 -0.180114E-03 - 4 4077.0000000 -0.763900E-03 - 5 1328.0000000 -0.275248E-02 - 6 478.6000000 -0.886016E-02 - 7 186.2000000 -0.247939E-01 - 8 76.9200000 -0.605995E-01 - 9 33.3200000 -0.116446E+00 - 10 15.0000000 -0.162437E+00 - 11 6.8690000 -0.438891E-01 - 12 2.6830000 0.337917E+00 - 13 1.1090000 0.561347E+00 - 14 0.0601500 0.406754E-02 +1 423000.0000000 -0.440653E-05 +2 63340.0000000 -0.343443E-04 +3 14410.0000000 -0.180114E-03 +4 4077.0000000 -0.763900E-03 +5 1328.0000000 -0.275248E-02 +6 478.6000000 -0.886016E-02 +7 186.2000000 -0.247939E-01 +8 76.9200000 -0.605995E-01 +9 33.3200000 -0.116446E+00 +10 15.0000000 -0.162437E+00 +11 6.8690000 -0.438891E-01 +12 2.6830000 0.337917E+00 +13 1.1090000 0.561347E+00 +14 0.0601500 0.406754E-02 S 14 - 1 423000.0000000 0.663019E-06 - 2 63340.0000000 0.515769E-05 - 3 14410.0000000 0.271250E-04 - 4 4077.0000000 0.114635E-03 - 5 1328.0000000 0.415118E-03 - 6 478.6000000 0.132978E-02 - 7 186.2000000 0.375595E-02 - 8 76.9200000 0.914025E-02 - 9 33.3200000 0.179859E-01 - 10 15.0000000 0.251477E-01 - 11 6.8690000 0.763522E-02 - 12 2.6830000 -0.614589E-01 - 13 1.1090000 -0.115721E+00 - 14 0.0601500 0.626406E+00 +1 423000.0000000 0.663019E-06 +2 63340.0000000 0.515769E-05 +3 14410.0000000 0.271250E-04 +4 4077.0000000 0.114635E-03 +5 1328.0000000 0.415118E-03 +6 478.6000000 0.132978E-02 +7 186.2000000 0.375595E-02 +8 76.9200000 0.914025E-02 +9 33.3200000 0.179859E-01 +10 15.0000000 0.251477E-01 +11 6.8690000 0.763522E-02 +12 2.6830000 -0.614589E-01 +13 1.1090000 -0.115721E+00 +14 0.0601500 0.626406E+00 S 1 - 1 0.4540000 1.0000000 +1 0.4540000 1.0000000 S 1 - 1 0.0238200 1.0000000 +1 0.0238200 1.0000000 S 1 - 1 0.0066500 1.0000000 +1 0.0066500 1.0000000 P 8 - 1 243.3000000 0.224392E-02 - 2 57.3900000 0.173997E-01 - 3 18.1000000 0.774125E-01 - 4 6.5750000 0.219102E+00 - 5 2.5210000 0.378522E+00 - 6 0.9607000 0.394902E+00 - 7 0.3512000 0.160424E+00 - 8 0.0982700 0.233311E-02 +1 243.3000000 0.224392E-02 +2 57.3900000 0.173997E-01 +3 18.1000000 0.774125E-01 +4 6.5750000 0.219102E+00 +5 2.5210000 0.378522E+00 +6 0.9607000 0.394902E+00 +7 0.3512000 0.160424E+00 +8 0.0982700 0.233311E-02 P 8 - 1 243.3000000 -0.222401E-03 - 2 57.3900000 -0.174277E-02 - 3 18.1000000 -0.775456E-02 - 4 6.5750000 -0.225187E-01 - 5 2.5210000 -0.384330E-01 - 6 0.9607000 -0.450177E-01 - 7 0.3512000 -0.192132E-01 - 8 0.0982700 0.182697E+00 +1 243.3000000 -0.222401E-03 +2 57.3900000 -0.174277E-02 +3 18.1000000 -0.775456E-02 +4 6.5750000 -0.225187E-01 +5 2.5210000 -0.384330E-01 +6 0.9607000 -0.450177E-01 +7 0.3512000 -0.192132E-01 +8 0.0982700 0.182697E+00 P 1 - 1 0.0373400 1.0000000 +1 0.0373400 1.0000000 P 1 - 1 0.0150000 1.0000000 +1 0.0150000 1.0000000 P 1 - 1 0.0070000 1.0000000 +1 0.0070000 1.0000000 D 1 - 1 0.1367000 1.0000000 +1 0.1367000 1.0000000 D 1 - 1 0.0636000 1.0000000 +1 0.0636000 1.0000000 F 1 - 1 0.1397000 1.0000000 +1 0.1397000 1.0000000 MAGNESIUM S 13 - 1 164900.0000000 0.729929E-04 - 2 24710.0000000 0.566652E-03 - 3 5628.0000000 0.296269E-02 - 4 1596.0000000 0.122962E-01 - 5 521.0000000 0.427324E-01 - 6 188.0000000 0.123013E+00 - 7 73.0100000 0.274832E+00 - 8 29.9000000 0.401818E+00 - 9 12.5400000 0.264697E+00 - 10 4.3060000 0.332612E-01 - 11 1.8260000 -0.441335E-02 - 12 0.7417000 0.206024E-02 - 13 0.0761200 0.708195E-03 +1 164900.0000000 0.729929E-04 +2 24710.0000000 0.566652E-03 +3 5628.0000000 0.296269E-02 +4 1596.0000000 0.122962E-01 +5 521.0000000 0.427324E-01 +6 188.0000000 0.123013E+00 +7 73.0100000 0.274832E+00 +8 29.9000000 0.401818E+00 +9 12.5400000 0.264697E+00 +10 4.3060000 0.332612E-01 +11 1.8260000 -0.441335E-02 +12 0.7417000 0.206024E-02 +13 0.0761200 0.708195E-03 S 13 - 1 164900.0000000 -0.184248E-04 - 2 24710.0000000 -0.143500E-03 - 3 5628.0000000 -0.748710E-03 - 4 1596.0000000 -0.314407E-02 - 5 521.0000000 -0.110481E-01 - 6 188.0000000 -0.336058E-01 - 7 73.0100000 -0.825946E-01 - 8 29.9000000 -0.159314E+00 - 9 12.5400000 -0.152888E+00 - 10 4.3060000 0.190849E+00 - 11 1.8260000 0.579964E+00 - 12 0.7417000 0.372029E+00 - 13 0.0761200 -0.119344E-01 +1 164900.0000000 -0.184248E-04 +2 24710.0000000 -0.143500E-03 +3 5628.0000000 -0.748710E-03 +4 1596.0000000 -0.314407E-02 +5 521.0000000 -0.110481E-01 +6 188.0000000 -0.336058E-01 +7 73.0100000 -0.825946E-01 +8 29.9000000 -0.159314E+00 +9 12.5400000 -0.152888E+00 +10 4.3060000 0.190849E+00 +11 1.8260000 0.579964E+00 +12 0.7417000 0.372029E+00 +13 0.0761200 -0.119344E-01 S 13 - 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1 7.762916800000E+01 1.778810000000E-01 - 2 3.063080700000E+01 6.277650000000E-01 - 3 1.280129500000E+01 2.476230000000E-01 -S 1 - 1 3.926866000000E+00 1.0000000 -S 1 - 1 1.452343000000E+00 1.0000000 -S 1 - 1 2.562340000000E-01 1.0000000 -S 1 - 1 9.427900000000E-02 1.0000000 -S 1 - 1 3.310000000000E-02 1.0000000 -P 4 - 1 3.354831900000E+02 8.866000000000E-03 - 2 7.890036600000E+01 6.829900000000E-02 - 3 2.498815000000E+01 2.909580000000E-01 - 4 9.219711000000E+00 7.321170000000E-01 -P 2 - 1 3.621140000000E+00 6.198790000000E-01 - 2 1.451310000000E+00 4.391480000000E-01 -P 1 - 1 5.049770000000E-01 1.0000000 -P 1 - 1 1.863170000000E-01 1.0000000 -P 1 - 1 6.543200000000E-02 1.0000000 -P 1 - 1 3.310000000000E-02 1.0000000 -D 1 - 1 1.800000000000E+00 1.0000000 -D 1 - 1 4.500000000000E-01 1.0000000 -D 1 - 1 1.125000000000E-01 1.0000000 -F 1 - 1 6.400000000000E-01 1.0000000 -F 1 - 1 1.600000000000E-01 1.0000000 - -PHOSPHORUS -S 6 - 1 7.749240000000E+04 7.869212000000E-04 - 2 1.160580000000E+04 6.108245000000E-03 - 3 2.645960000000E+03 3.139689000000E-02 - 4 7.549700000000E+02 1.242379000000E-01 - 5 2.487500000000E+02 3.811538000000E-01 - 6 9.115000000000E+01 5.595372000000E-01 -S 3 - 1 9.115000000000E+01 1.641617000000E-01 - 2 3.622000000000E+01 6.259097000000E-01 - 3 1.521000000000E+01 2.620744000000E-01 -S 1 - 1 4.710000000000E+00 1.0000000 -S 1 - 1 1.780000000000E+00 1.0000000 -S 1 - 1 3.400000000000E-01 1.0000000 -S 1 - 1 1.200000000000E-01 1.0000000 -S 1 - 1 3.480000000000E-02 1.0000000 -P 4 - 1 3.848400000000E+02 8.967875000000E-03 - 2 9.055000000000E+01 6.904902000000E-02 - 3 2.880000000000E+01 2.928770000000E-01 - 4 1.068000000000E+01 7.292494000000E-01 -P 2 - 1 4.250000000000E+00 6.325822000000E-01 - 2 1.740000000000E+00 4.232996000000E-01 -P 1 - 1 5.900000000000E-01 1.0000000 -P 1 - 1 2.200000000000E-01 1.0000000 -P 1 - 1 8.000000000000E-02 1.0000000 -P 1 - 1 3.480000000000E-02 1.0000000 -D 1 - 1 2.200000000000E+00 1.0000000 -D 1 - 1 5.500000000000E-01 1.0000000 -D 1 - 1 1.375000000000E-01 1.0000000 -F 1 - 1 9.000000000000E-01 1.0000000 -F 1 - 1 2.250000000000E-01 1.0000000 - -SULFUR -S 6 - 1 9.341340000000E+04 7.420791000000E-04 - 2 1.396170000000E+04 5.787658000000E-03 - 3 3.169910000000E+03 2.994067000000E-02 - 4 9.024500000000E+02 1.189282000000E-01 - 5 2.971500000000E+02 3.681822000000E-01 - 6 1.087000000000E+02 5.776336000000E-01 -S 3 - 1 1.087000000000E+02 1.427905000000E-01 - 2 4.315000000000E+01 6.246934000000E-01 - 3 1.810000000000E+01 2.834835000000E-01 -S 1 - 1 5.570000000000E+00 1.0000000 -S 1 - 1 2.140000000000E+00 1.0000000 -S 1 - 1 4.300000000000E-01 1.0000000 -S 1 - 1 1.500000000000E-01 1.0000000 -S 1 - 1 4.050000000000E-02 1.0000000 -P 4 - 1 4.950400000000E+02 8.196253000000E-03 - 2 1.172200000000E+02 6.364204000000E-02 - 3 3.750000000000E+01 2.788060000000E-01 - 4 1.391000000000E+01 7.447404000000E-01 -P 2 - 1 5.500000000000E+00 6.168248000000E-01 - 2 2.240000000000E+00 4.402946000000E-01 -P 1 - 1 7.700000000000E-01 1.0000000 -P 1 - 1 2.900000000000E-01 1.0000000 -P 1 - 1 1.000000000000E-01 1.0000000 -P 1 - 1 4.050000000000E-02 1.0000000 -D 1 - 1 2.600000000000E+00 1.0000000 -D 1 - 1 6.500000000000E-01 1.0000000 -D 1 - 1 1.625000000000E-01 1.0000000 -F 1 - 1 1.100000000000E+00 1.0000000 -F 1 - 1 2.750000000000E-01 1.0000000 - -CHLORINE -S 6 - 1 1.058190000000E+05 7.423627000000E-04 - 2 1.587200000000E+04 5.747318000000E-03 - 3 3.619650000000E+03 2.964876000000E-02 - 4 1.030800000000E+03 1.178998000000E-01 - 5 3.399000000000E+02 3.648532000000E-01 - 6 1.245300000000E+02 5.816968000000E-01 -S 3 - 1 1.245300000000E+02 1.370443000000E-01 - 2 4.951000000000E+01 6.231380000000E-01 - 3 2.080000000000E+01 2.903279000000E-01 -S 1 - 1 6.460000000000E+00 1.0000000 -S 1 - 1 2.520000000000E+00 1.0000000 -S 1 - 1 5.300000000000E-01 1.0000000 -S 1 - 1 1.900000000000E-01 1.0000000 -S 1 - 1 4.830000000000E-02 1.0000000 -P 4 - 1 5.897800000000E+02 7.873332000000E-03 - 2 1.398500000000E+02 6.155460000000E-02 - 3 4.479000000000E+01 2.742514000000E-01 - 4 1.661000000000E+01 7.498994000000E-01 -P 2 - 1 6.590000000000E+00 6.147640000000E-01 - 2 2.710000000000E+00 4.413416000000E-01 -P 1 - 1 9.500000000000E-01 1.0000000 -P 1 - 1 3.500000000000E-01 1.0000000 -P 1 - 1 1.200000000000E-01 1.0000000 -P 1 - 1 4.830000000000E-02 1.0000000 -D 1 - 1 3.000000000000E+00 1.0000000 -D 1 - 1 7.500000000000E-01 1.0000000 -D 1 - 1 1.875000000000E-01 1.0000000 -F 1 - 1 1.400000000000E+00 1.0000000 -F 1 - 1 3.500000000000E-01 1.0000000 - -ARGON -S 6 - 1 1.180220000000E+05 7.461902000000E-04 - 2 1.768350000000E+04 5.786362000000E-03 - 3 4.027770000000E+03 2.990098000000E-02 - 4 1.145400000000E+03 1.191287000000E-01 - 5 3.771600000000E+02 3.687839000000E-01 - 6 1.381600000000E+02 5.767726000000E-01 -S 3 - 1 1.381600000000E+02 1.435931000000E-01 - 2 5.498000000000E+01 6.231142000000E-01 - 3 2.317000000000E+01 2.840810000000E-01 -S 1 - 1 7.370000000000E+00 1.0000000 -S 1 - 1 2.920000000000E+00 1.0000000 -S 1 - 1 6.500000000000E-01 1.0000000 -S 1 - 1 2.300000000000E-01 1.0000000 -S 1 - 1 6.000000000000E-02 1.0000000 -P 4 - 1 6.630600000000E+02 7.820021000000E-03 - 2 1.570900000000E+02 6.148333000000E-02 - 3 5.023000000000E+01 2.754731000000E-01 - 4 1.863000000000E+01 7.488402000000E-01 -P 2 - 1 7.440000000000E+00 -6.282210000000E-01 - 2 3.090000000000E+00 -4.260202000000E-01 -P 1 - 1 1.100000000000E+00 1.0000000 -P 1 - 1 4.100000000000E-01 1.0000000 -P 1 - 1 1.400000000000E-01 1.0000000 -P 1 - 1 6.000000000000E-02 1.0000000 -D 1 - 1 3.400000000000E+00 1.0000000 -D 1 - 1 8.500000000000E-01 1.0000000 -D 1 - 1 2.125000000000E-01 1.0000000 -F 1 - 1 1.700000000000E+00 1.0000000 -F 1 - 1 4.250000000000E-01 1.0000000 - - diff --git a/data/basis/midi_bang b/data/basis/midi_bang index 800d4196..727a3a54 100644 --- a/data/basis/midi_bang +++ b/data/basis/midi_bang @@ -1,270 +1,296 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: MIDI! +! Description: VDZP Valence Double Zeta + Polarization on some atoms +! Role: orbital +! Version: 1 (Data from the original Basis Set Exchange, plus Li) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN S 2 - 1 4.5018000 0.0704520 - 2 0.6814440 0.4078260 +1 4.501800 0.070452 +2 0.681444 0.407826 S 1 - 1 0.1513980 1.0000000 +1 0.151398 1.000000 + +LITHIUM +S 3 +1 35.0461500 0.737600000E-01 +2 5.20169000 0.397471000 +3 1.05624000 0.665092000 +S 2 +1 0.715170000 -0.939700000E-01 +2 0.705300000E-01 0.570100000 +S 1 +1 0.273500000E-01 1.000000 +P 1 +1 0.5 1.000000 CARBON S 3 - 1 153.1722600 0.0707400 - 2 23.0730300 0.3953800 - 3 4.9232900 0.6633110 +1 153.17226 0.070740 +2 23.073030 0.395380 +3 4.9232900 0.663311 S 2 - 1 5.7255700 -0.0813800 - 2 0.4550400 0.5748530 +1 5.725570 -0.081380 +2 0.455040 0.574853 S 1 - 1 0.1470700 1.0000000 +1 0.147070 1.000000 P 2 - 1 4.2513100 0.1099310 - 2 0.8632700 0.4627130 +1 4.251310 0.109931 +2 0.863270 0.462713 P 1 - 1 0.2013500 1.0000000 +1 0.201350 1.000000 NITROGEN S 3 - 1 218.3644900 0.0678700 - 2 32.5988900 0.3902020 - 3 6.9173900 0.6700830 +1 218.36449 0.067870 +2 32.598890 0.390202 +3 6.9173900 0.670083 S 2 - 1 8.3263800 -0.0808900 - 2 0.6591900 0.5672020 +1 8.326380 -0.080890 +2 0.659190 0.567202 S 1 - 1 0.2100900 1.0000000 +1 0.210090 1.000000 P 2 - 1 6.1203500 0.1159190 - 2 1.2593800 0.4699580 +1 6.120350 0.115919 +2 1.259380 0.469958 P 1 - 1 0.2914500 1.0000000 +1 0.291450 1.000000 D 1 - 1 0.8500000 1.0000000 +1 0.850000 1.000000 OXYGEN S 3 - 1 281.8665800 0.0690600 - 2 42.4160000 0.3931590 - 3 9.0956200 0.6656690 +1 281.86658 0.069060 +2 42.416000 0.393159 +3 9.0956200 0.665669 S 2 - 1 11.4660300 -0.0808200 - 2 0.8878600 0.5820900 +1 11.46603 -0.080820 +2 0.887860 0.582090 S 1 - 1 0.2788000 1.0000000 +1 0.278800 1.000000 P 2 - 1 8.0472400 0.1242710 - 2 1.6684200 0.4765940 +1 8.047240 0.124271 +2 1.668420 0.476594 P 1 - 1 0.3725100 1.0000000 +1 0.372510 1.000000 D 1 - 1 0.8000000 1.0000000 +1 0.800000 1.000000 FLUORINE S 3 - 1 368.3711200 0.0670400 - 2 55.0610600 0.3892490 - 3 11.7476700 0.6707880 +1 368.37112 0.067040 +2 55.061060 0.389249 +3 11.747670 0.670788 S 2 - 1 15.1518400 -0.0805500 - 2 1.1513700 0.5877290 +1 15.15184 -0.080550 +2 1.151370 0.587729 S 1 - 1 0.3581100 1.0000000 +1 0.358110 1.000000 P 2 - 1 10.5770700 0.1262700 - 2 2.1949800 0.4779480 +1 10.57707 0.126270 +2 2.194980 0.477948 P 1 - 1 0.4793700 1.0000000 +1 0.479370 1.000000 D 1 - 1 1.0000000 1.0000000 +1 1.000000 1.000000 SILICON S 3 - 1 910.6550000 0.0660820 - 2 137.3360000 0.3862290 - 3 29.7601000 0.6723800 +1 910.6550 0.066082 +2 137.3360 0.386229 +3 29.76010 0.672380 S 3 - 1 36.6716000 -0.1045110 - 2 8.3172900 0.1074100 - 3 2.2164500 0.9514460 +1 36.67160 -0.104511 +2 8.317290 0.107410 +3 2.216450 0.951446 S 2 - 1 1.0791300 -0.3761080 - 2 0.3024220 1.2516500 +1 1.079130 -0.376108 +2 0.302422 1.251650 S 1 - 1 0.0933390 1.0000000 +1 0.093339 1.0 P 3 - 1 36.6716000 0.1133550 - 2 8.3172900 0.4575780 - 3 2.2164500 0.6074270 +1 36.67160 0.113355 +2 8.317290 0.457578 +3 2.216450 0.607427 P 2 - 1 1.0791300 0.0671030 - 2 0.3024220 0.9568830 +1 1.079130 0.067103 +2 0.302422 0.956883 P 1 - 1 0.0933390 1.0000000 +1 0.093339 1.0 D 1 - 1 0.4000000 1.0000000 +1 0.4 1.0 PHOSPHORUS S 3 - 1 1053.2658000 0.0658650 - 2 158.7904400 0.3845780 - 3 34.4244070 0.6739630 +1 1053.2658 0.065865 +2 158.79044 0.384578 +3 34.424407 0.673963 S 3 - 1 45.4503800 -0.0926550 - 2 3.8999260 0.6265130 - 3 1.4885070 0.4410390 +1 45.45038 -0.092655 +2 3.899926 0.626513 +3 1.488507 0.441039 S 2 - 1 2.3008410 -0.1805490 - 2 0.2989590 0.6809520 +1 2.300841 -0.180549 +2 0.298959 0.680952 S 1 - 1 0.1088540 1.0000000 +1 0.108854 1.000000 P 3 - 1 46.1000190 0.1053880 - 2 10.1650570 0.4597120 - 3 2.6447940 0.6137140 +1 46.100019 0.105388 +2 10.165057 0.459712 +3 2.644794 0.613714 P 2 - 1 0.6326860 0.2358850 - 2 0.2402190 0.5541600 +1 0.632686 0.235885 +2 0.240219 0.554160 P 1 - 1 0.0864470 1.0000000 +1 0.086447 1.000000 D 1 - 1 0.2500000 1.0000000 +1 0.250000 1.000000 SULFUR S 3 - 1 1201.4584000 0.0657650 - 2 181.3921200 0.3839480 - 3 39.4047950 0.6743720 +1 1201.4584 0.065765 +2 181.39212 0.383948 +3 39.404795 0.674372 S 3 - 1 52.1390300 -0.0942320 - 2 4.5287990 0.6354680 - 3 1.7549380 0.4315060 +1 52.13903 -0.094232 +2 4.528799 0.635468 +3 1.754938 0.431506 S 2 - 1 2.8404370 0.1900420 - 2 0.3814330 -0.6855270 +1 2.840437 0.190042 +2 0.381433 -0.685527 S 1 - 1 0.1387860 1.0000000 +1 0.138786 1.000000 P 3 - 1 54.6440710 0.1036730 - 2 12.1229020 0.4581900 - 3 3.2065040 0.6134000 +1 54.644071 0.103673 +2 12.122902 0.458190 +3 3.2065040 0.613400 P 2 - 1 0.8632740 0.2294360 - 2 0.1086790 0.3537000 +1 0.863274 0.229436 +2 0.108679 0.353700 P 1 - 1 0.3181300 1.0000000 +1 0.318130 1.000000 D 1 - 1 0.4000000 1.0000000 +1 0.400000 1.000000 CHLORINE S 3 - 1 1362.0220000 0.0655440 - 2 205.8111000 0.3829870 - 3 44.7721670 0.6752100 +1 1362.0220 0.065544 +2 205.81110 0.382987 +3 44.772167 0.675210 S 3 - 1 59.2257320 -0.0956200 - 2 5.2139020 0.6414260 - 3 2.0473460 0.4251530 +1 59.225732 -0.095620 +2 5.213902 0.641426 +3 2.047346 0.425153 S 2 - 1 3.4197120 0.1964010 - 2 0.4700170 -0.6923600 +1 3.419712 0.196401 +2 0.470017 -0.692360 S 1 - 1 0.1699580 1.0000000 +1 0.169958 1.000000 P 3 - 1 64.0999580 0.1017890 - 2 14.2871390 0.4561070 - 3 3.8281350 0.6142820 +1 64.099958 0.101789 +2 14.287139 0.456107 +3 3.828135 0.614282 P 2 - 1 1.0951260 0.2359030 - 2 0.1321760 0.3466000 +1 1.095126 0.235903 +2 0.132176 0.346600 P 1 - 1 0.3960040 1.0000000 +1 0.396004 1.000000 D 1 - 1 0.6500000 1.0000000 +1 0.650000 1.000000 BROMINE S 3 - 1 6103.2899000 0.06241800 - 2 923.6974300 0.37204100 - 3 202.5203100 0.68587300 +1 6103.2899 0.06241800 +2 923.69743 0.37204100 +3 202.52031 0.68587300 S 3 - 1 270.6015000 -0.11214900 - 2 58.2535700 0.09314500 - 3 18.4693300 0.96167900 +1 270.60150 -0.11214900 +2 58.253570 0.09314500 +3 18.469330 0.96167900 S 3 - 1 19.7614200 -0.29387000 - 2 6.8217520 0.28026600 - 3 2.2916290 0.90203600 +1 19.761420 -0.29387000 +2 6.8217520 0.28026600 +3 2.2916290 0.90203600 S 2 - 1 2.1312060 -0.65180300 - 2 0.4993540 1.33601200 +1 2.1312060 -0.65180300 +2 0.4993540 1.33601200 S 1 - 1 0.1647640 1.0000000 +1 0.1647640 1.0 P 3 - 1 270.6015000 0.14775100 - 2 58.2535700 0.60105600 - 3 18.4693300 0.41287000 +1 270.60150 0.14775100 +2 58.253570 0.60105600 +3 18.469330 0.41287000 P 3 - 1 19.7614200 0.02500700 - 2 6.8217520 0.48661000 - 3 2.2916290 0.58242300 +1 19.761420 0.02500700 +2 6.8217520 0.48661000 +3 2.2916290 0.58242300 P 2 - 1 2.1312060 0.02870800 - 2 0.4993540 0.98407000 +1 2.1312060 0.02870800 +2 0.4993540 0.98407000 P 1 - 1 0.1647640 1.0000000 +1 0.1647640 1.0 D 3 - 1 33.9650970 0.14966700 - 2 8.9008310 0.51174800 - 3 2.4284360 0.57591500 +1 33.965097 0.14966700 +2 8.9008310 0.51174800 +3 2.4284360 0.57591500 D 1 - 1 0.4000000 1.0000000 +1 0.40 1.0 IODINE S 3 - 1 14351.1860000 0.0610030 - 2 2173.0741000 0.3666400 - 3 477.8720500 0.6911310 +1 14351.186 0.061003 +2 2173.0741 0.366640 +3 477.87205 0.691131 S 3 - 1 648.1887000 -0.1128510 - 2 140.3064000 0.0832280 - 3 45.6988000 0.9697520 +1 648.1887 -0.112851 +2 140.3064 0.083228 +3 45.69880 0.969752 S 3 - 1 56.6946900 -0.2736970 - 2 27.4887500 0.0465000 - 3 8.2090960 1.0915760 +1 56.69469 -0.273697 +2 27.48875 0.046500 +3 8.209096 1.091576 S 3 - 1 8.1916790 -0.4508280 - 2 3.2445960 0.4632090 - 3 1.3004890 0.8386360 +1 8.191679 -0.450828 +2 3.244596 0.463209 +3 1.300489 0.838636 S 2 - 1 1.4513800 -0.6658520 - 2 0.3281030 1.3285840 +1 1.451380 -0.665852 +2 0.328103 1.328584 S 1 - 1 0.1150760 1.0000000 +1 0.115076 1.00000 P 3 - 1 648.1887000 0.1541140 - 2 140.3064000 0.6194620 - 3 45.6988000 0.3837580 +1 648.1887 0.154114 +2 140.3064 0.619462 +3 45.69880 0.383758 P 3 - 1 56.6946900 -0.1523220 - 2 27.4887500 0.5437690 - 3 8.2090960 0.6561680 +1 56.69469 -0.152322 +2 27.48875 0.543769 +3 8.209096 0.656168 P 3 - 1 8.1916790 0.0118700 - 2 3.2445960 0.5265250 - 3 1.3004890 0.5266080 +1 8.191679 0.011870 +2 3.244596 0.526525 +3 1.300489 0.526608 P 2 - 1 1.4513800 0.0275410 - 2 0.3281030 0.9851370 +1 1.451380 0.027541 +2 .3281030 0.985137 P 1 - 1 0.1150760 1.0000000 +1 0.115076 1.00000 D 3 - 1 128.0902600 0.1158640 - 2 35.9823780 0.4820490 - 3 11.5511160 0.5894450 +1 128.09026 0.115864 +2 35.982378 0.482049 +3 11.551116 0.589445 D 3 - 1 6.1461520 0.2681820 - 2 2.2209370 0.5800610 - 3 0.8099120 0.3262260 +1 6.146152 0.268182 +2 2.220937 0.580061 +3 0.809912 0.326226 D 1 - 1 0.4000000 1.0000000 - - +1 0.40 1.0 +$END \ No newline at end of file diff --git a/data/basis/midi_huzinaga b/data/basis/midi_huzinaga index bf77374c..44cd0ae1 100644 --- a/data/basis/midi_huzinaga +++ b/data/basis/midi_huzinaga @@ -1,374 +1,387 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: MIDI +! Description: Huzinaga MIDI +! Role: orbital +! Version: 0 (Data from the Original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN S 2 - 1 4.5018000 0.0704520 - 2 0.6814440 0.4078260 +1 4.501800 0.070452 +2 0.681444 0.407826 S 1 - 1 0.1513980 1.0000000 +1 0.151398 1.000000 HELIUM S 2 - 1 13.6267360 0.0802410 - 2 1.9993490 0.4091430 +1 13.626736 0.080241 +2 1.999349 0.409143 S 1 - 1 0.3829930 1.0000000 +1 0.382993 0.657278 LITHIUM S 3 - 1 35.0461500 0.0737600 - 2 5.2016900 0.3974710 - 3 1.0562400 0.6650920 +1 35.04615 0.073760 +2 5.201690 0.397471 +3 1.056240 0.665092 S 2 - 1 0.7151700 -0.0939700 - 2 0.0705300 0.5701000 +1 0.715170 -0.093970 +2 0.070530 0.570100 S 1 - 1 0.0273500 1.0000000 +1 0.027350 1.000000 BERYLLIUM S 3 - 1 66.9535400 0.0702000 - 2 9.9392900 0.3919100 - 3 2.0571300 0.6699700 +1 66.953540 0.070200 +2 9.939290 0.391910 +3 2.057130 0.669970 S 2 - 1 1.9122100 -0.0828200 - 2 0.1613200 0.5575530 +1 1.912210 -0.082820 +2 0.161320 0.557553 S 1 - 1 0.0552400 1.0000000 +1 0.055240 1.000000 BORON S 3 - 1 108.4370400 0.0686510 - 2 16.1205600 0.3899330 - 3 3.3734300 0.6713950 +1 108.43704 0.068651 +2 16.120560 0.389933 +3 3.3734300 0.671395 S 2 - 1 3.5665000 -0.0824190 - 2 0.2954700 0.5590640 +1 3.566500 -0.082419 +2 0.295470 0.559064 S 1 - 1 0.0980500 1.0000000 +1 0.098050 1.000000 P 2 - 1 2.5720720 0.1059000 - 2 0.5169400 0.4571800 +1 2.572072 0.105900 +2 0.516940 0.457180 P 1 - 1 0.1231400 1.0000000 +1 0.123140 1.000000 CARBON S 3 - 1 153.1722600 0.0707400 - 2 23.0730300 0.3953800 - 3 4.9232900 0.6633110 +1 153.17226 0.070740 +2 23.073030 0.395380 +3 4.9232900 0.663311 S 2 - 1 5.7255700 -0.0813800 - 2 0.4550400 0.5748530 +1 5.725570 -0.081380 +2 0.455040 0.574853 S 1 - 1 0.1470700 1.0000000 +1 0.147070 1.000000 P 2 - 1 4.2513100 0.1099310 - 2 0.8632700 0.4627130 +1 4.251310 0.109931 +2 0.863270 0.462713 P 1 - 1 0.2013500 1.0000000 +1 0.201350 1.000000 NITROGEN S 3 - 1 218.3644900 0.0678700 - 2 32.5988900 0.3902020 - 3 6.9173900 0.6700830 +1 218.36449 0.067870 +2 32.598890 0.390202 +3 6.9173900 0.670083 S 2 - 1 8.3263800 -0.0808900 - 2 0.6591900 0.5672020 +1 8.326380 -0.080890 +2 0.659190 0.567202 S 1 - 1 0.2100900 1.0000000 +1 0.210090 1.000000 P 2 - 1 6.1203500 0.1159190 - 2 1.2593800 0.4699580 +1 6.120350 0.115919 +2 1.259380 0.469958 P 1 - 1 0.2914500 1.0000000 +1 0.291450 1.000000 OXYGEN S 3 - 1 281.8665800 0.0690600 - 2 42.4160000 0.3931590 - 3 9.0956200 0.6656690 +1 281.86658 0.069060 +2 42.416000 0.393159 +3 9.0956200 0.665669 S 2 - 1 11.4660300 -0.0808200 - 2 0.8878600 0.5820900 +1 11.46603 -0.080820 +2 0.887860 0.582090 S 1 - 1 0.2788000 1.0000000 +1 0.278800 1.000000 P 2 - 1 8.0472400 0.1242710 - 2 1.6684200 0.4765940 +1 8.047240 0.124271 +2 1.668420 0.476594 P 1 - 1 0.3725100 1.0000000 +1 0.372510 1.000000 FLUORINE S 3 - 1 368.3711200 0.0670400 - 2 55.0610600 0.3892490 - 3 11.7476700 0.6707880 +1 368.37112 0.067040 +2 55.061060 0.389249 +3 11.747670 0.670788 S 2 - 1 15.1518400 -0.0805500 - 2 1.1513700 0.5877290 +1 15.15184 -0.080550 +2 1.151370 0.587729 S 1 - 1 0.3581100 1.0000000 +1 0.358110 1.000000 P 2 - 1 10.5770700 0.1262700 - 2 2.1949800 0.4779480 +1 10.57707 0.126270 +2 2.194980 0.477948 P 1 - 1 0.4793700 1.0000000 +1 0.479370 1.000000 NEON S 3 - 1 456.9528500 0.0669100 - 2 68.3654300 0.3893490 - 3 14.6197600 0.6705180 +1 456.95285 0.066910 +2 68.365430 0.389349 +3 14.619760 0.670518 S 2 - 1 19.3271900 -0.0802500 - 2 1.4418200 0.5952980 +1 19.32719 -0.080250 +2 1.441820 0.595298 S 1 - 1 0.4440800 1.0000000 +1 0.444080 1.000000 P 2 - 1 13.3525200 0.1288400 - 2 2.7794700 0.4804410 +1 13.35252 0.128840 +2 2.779470 0.480441 P 1 - 1 0.6009700 1.0000000 +1 0.600970 1.000000 SODIUM S 3 - 1 542.7605300 0.0684100 - 2 81.9594700 0.3920920 - 3 17.7237700 0.6660840 +1 542.76053 0.068410 +2 81.959470 0.392092 +3 17.723770 0.666084 S 3 - 1 23.2804200 -0.0838010 - 2 1.8683400 0.5827940 - 3 0.6232500 0.4924740 +1 23.280420 -0.083801 +2 1.868340 0.582794 +3 0.623250 0.492474 S 2 - 1 0.5067300 -0.1157620 - 2 0.0535100 0.6958630 +1 0.506730 -0.115762 +2 0.053510 0.695863 S 1 - 1 0.0208000 1.0000000 +1 0.020800 1.000000 P 3 - 1 17.8363600 0.1257100 - 2 3.7956900 0.4804610 - 3 0.8775100 0.6022810 +1 17.836360 0.125710 +2 3.795690 0.480461 +3 0.877510 0.602281 ALUMINUM S 3 - 1 777.4433400 0.0668870 - 2 117.2315300 0.3877680 - 3 25.3762970 0.6707030 +1 777.44334 0.066887 +2 117.23153 0.387768 +3 25.376297 0.670703 S 3 - 1 33.3562530 -0.0889560 - 2 2.8013150 0.6010610 - 3 1.0227330 0.4687860 +1 33.356253 -0.088956 +2 2.801315 0.601061 +3 1.022733 0.468786 S 2 - 1 1.3291880 -0.1513890 - 2 0.1616630 0.6593860 +1 1.329188 -0.151389 +2 0.161663 0.659386 S 1 - 1 0.0589890 1.0000000 +1 0.058989 1.000000 P 3 - 1 30.5695800 0.1123530 - 2 6.6447010 0.4674670 - 3 1.6543950 0.6097820 +1 30.56958 0.112353 +2 6.644701 0.467467 +3 1.654395 0.609782 P 2 - 1 0.0446520 0.3964700 - 2 0.2996510 0.2264330 +1 0.299651 0.226433 +2 0.044652 0.396470 P 1 - 1 0.1158480 1.0000000 +1 0.115848 1.000000 SILICON S 3 - 1 909.2348700 0.0664050 - 2 137.1245600 0.3862220 - 3 29.7148100 0.6722400 +1 909.23487 0.066405 +2 137.12456 0.386222 +3 29.714810 0.672240 S 3 - 1 39.1294230 -0.0909990 - 2 3.3359810 0.6116150 - 3 1.2512590 0.4568600 +1 39.129423 -0.090999 +2 3.335981 0.611615 +3 1.251259 0.456860 S 2 - 1 1.8031010 -0.1687330 - 2 0.2263890 0.6754530 +1 1.803101 -0.168733 +2 0.226389 0.675453 S 1 - 1 0.0823960 1.0000000 +1 0.082396 1.000000 P 3 - 1 37.8817610 0.1087530 - 2 8.3045980 0.4635150 - 3 2.1207920 0.6113340 +1 37.881761 0.108753 +2 8.304598 0.463515 +3 2.120792 0.611334 P 2 - 1 0.4478020 0.2389130 - 2 0.0623620 0.3454530 +1 0.447802 0.238913 +2 0.062362 0.345453 P 1 - 1 0.1708380 1.0000000 +1 0.170838 1.000000 PHOSPHORUS S 3 - 1 1053.2658000 0.0658650 - 2 158.7904400 0.3845780 - 3 34.4244070 0.6739630 +1 1053.2658 0.065865 +2 158.79044 0.384578 +3 34.424407 0.673963 S 3 - 1 45.4503800 -0.0926550 - 2 3.8999260 0.6265130 - 3 1.4885070 0.4410390 +1 45.45038 -0.092655 +2 3.899926 0.626513 +3 1.488507 0.441039 S 2 - 1 2.3008410 -0.1805490 - 2 0.2989590 0.6809520 +1 2.300841 -0.180549 +2 0.298959 0.680952 S 1 - 1 0.1088540 1.0000000 +1 0.108854 1.000000 P 3 - 1 46.1000190 0.1053880 - 2 10.1650570 0.4597120 - 3 2.6447940 0.6137140 +1 46.100019 0.105388 +2 10.165057 0.459712 +3 2.644794 0.613714 P 2 - 1 0.6326860 0.2358850 - 2 0.2402190 0.5541600 +1 0.632686 0.235885 +2 0.240219 0.554160 P 1 - 1 0.0864470 1.0000000 +1 0.086447 1.000000 SULFUR S 3 - 1 1201.4584000 0.0657650 - 2 181.3921200 0.3839480 - 3 39.4047950 0.6743720 +1 1201.4584 0.065765 +2 181.39212 0.383948 +3 39.404795 0.674372 S 3 - 1 52.1390300 -0.0942320 - 2 4.5287990 0.6354680 - 3 1.7549380 0.4315060 +1 52.13903 -0.094232 +2 4.528799 0.635468 +3 1.754938 0.431506 S 2 - 1 2.8404370 0.1900420 - 2 0.3814330 -0.6855270 +1 2.840437 0.190042 +2 0.381433 -0.685527 S 1 - 1 0.1387860 1.0000000 +1 0.138786 1.000000 P 3 - 1 54.6440710 0.1036730 - 2 12.1229020 0.4581900 - 3 3.2065040 0.6134000 +1 54.644071 0.103673 +2 12.122902 0.458190 +3 3.2065040 0.613400 P 2 - 1 0.8632740 0.2294360 - 2 0.1086790 0.3537000 +1 0.863274 0.229436 +2 0.108679 0.353700 P 1 - 1 0.3181300 1.0000000 +1 0.318130 1.000000 CHLORINE S 3 - 1 1362.0220000 0.0655440 - 2 205.8111000 0.3829870 - 3 44.7721670 0.6752100 +1 1362.0220 0.065544 +2 205.81110 0.382987 +3 44.772167 0.675210 S 3 - 1 59.2257320 -0.0956200 - 2 5.2139020 0.6414260 - 3 2.0473460 0.4251530 +1 59.225732 -0.095620 +2 5.213902 0.641426 +3 2.047346 0.425153 S 2 - 1 3.4197120 0.1964010 - 2 0.4700170 -0.6923600 +1 3.419712 0.196401 +2 0.470017 -0.692360 S 1 - 1 0.1699580 1.0000000 +1 0.169958 1.000000 P 3 - 1 64.0999580 0.1017890 - 2 14.2871390 0.4561070 - 3 3.8281350 0.6142820 +1 64.099958 0.101789 +2 14.287139 0.456107 +3 3.828135 0.614282 P 2 - 1 1.0951260 0.2359030 - 2 0.1321760 0.3466000 +1 1.095126 0.235903 +2 0.132176 0.346600 P 1 - 1 0.3960040 1.0000000 +1 0.396004 1.000000 ARGON S 3 - 1 1536.9325000 0.0651590 - 2 232.1776500 0.3818070 - 3 50.5216850 0.6764460 +1 1536.9325 0.065159 +2 232.17765 0.381807 +3 50.521685 0.676446 S 3 - 1 66.9339490 -0.0967400 - 2 5.9185520 0.6527490 - 3 2.3393420 0.4135730 +1 66.933949 -0.096740 +2 5.918552 0.652749 +3 2.339342 0.413573 S 2 - 1 4.0453070 0.2007360 - 2 0.5657010 -0.6962680 +1 4.045307 0.200736 +2 0.565701 -0.696268 S 1 - 1 0.2040650 1.0000000 +1 0.204065 1.000000 P 3 - 1 74.3529150 0.1000790 - 2 16.6313460 0.4542260 - 3 4.5039270 0.6152500 +1 74.352915 0.100079 +2 16.631346 0.454226 +3 4.503927 0.61525 P 2 - 1 1.3570910 0.2372760 - 2 0.4881130 0.5583600 +1 1.357091 0.237276 +2 0.488113 0.558360 P 1 - 1 0.1621260 1.0000000 +1 0.162126 1.000000 POTASSIUM S 3 - 1 1721.1755000 0.0648750 - 2 260.0163300 0.3808590 - 3 56.6245540 0.6773680 +1 1721.1755 0.064875 +2 260.01633 0.380859 +3 56.624554 0.677368 S 3 - 1 75.0556000 -0.0978730 - 2 6.6911630 0.6595600 - 3 2.6671660 0.4065290 +1 75.05560 -0.097873 +2 6.691163 0.659560 +3 2.667166 0.406529 S 3 - 1 4.6689370 -0.2129300 - 2 0.7000130 0.6892490 - 3 0.2753340 0.4339250 +1 4.668937 -0.212930 +2 0.700013 0.689249 +3 0.275334 0.433925 S 2 - 1 0.2523120 -0.1529800 - 2 0.0376310 0.6817280 +1 0.252312 -0.152980 +2 0.037631 0.681728 S 1 - 1 0.0162180 1.0000000 +1 0.016218 0.414483 P 3 - 1 85.7898460 0.0980350 - 2 19.2547940 0.4510410 - 3 5.2686240 0.6177080 +1 85.789846 0.098035 +2 19.254794 0.451041 +3 5.268624 0.617708 P 3 - 1 1.6831450 0.2386360 - 2 0.6258090 0.5710570 - 3 0.2238980 0.3165360 +1 1.683145 0.238636 +2 0.625809 0.571057 +3 0.223898 0.316536 CESIUM S 3 - 1 15525.8660000 0.0607240 - 2 2349.0055000 0.3658420 - 3 516.2355500 0.6920470 +1 15525.866 0.060724 +2 2349.0055 0.365842 +3 516.23555 0.692047 S 3 - 1 687.5050500 -0.1102130 - 2 67.1911570 0.7272030 - 3 27.9920030 0.3401430 +1 687.50505 -0.110213 +2 67.191157 0.727203 +3 27.992003 0.340143 S 3 - 1 60.1681880 -0.2753150 - 2 10.8686940 0.8901280 - 3 4.7407050 0.2648630 +1 60.168188 -0.275315 +2 10.868694 0.890128 +3 4.7407050 0.264863 S 3 - 1 9.8871630 -0.3688270 - 2 2.3693430 0.8325820 - 3 1.1416760 0.3887890 +1 9.887163 -0.368827 +2 2.369343 0.832582 +3 1.141676 0.388789 S 3 - 1 1.7690780 -0.3409420 - 2 0.3836200 0.7000970 - 3 0.1713060 0.4934520 +1 1.769078 -0.340942 +2 .383620 0.700097 +3 .171306 0.493452 S 2 - 1 0.2118490 -0.2750220 - 2 0.0403240 0.1936040 +1 .211849 -0.275022 +2 .040324 0.193604 S 1 - 1 0.0170580 1.0000000 +1 .017058 1.0 P 3 - 1 1024.2833000 0.0791850 - 2 239.6488900 0.4199330 - 3 71.2555480 0.6432510 +1 1024.2833 0.079185 +2 239.64889 0.419933 +3 71.255548 0.643251 P 3 - 1 139.4586400 -0.0331230 - 2 25.8108100 0.3891080 - 3 10.1394520 0.6790330 +1 139.458640 -.033123 +2 25.810810 .389108 +3 10.139452 .679033 P 3 - 1 4.3242440 0.3816690 - 2 1.9364150 0.5769760 - 3 0.8145050 0.1154050 +1 4.324244 .381669 +2 1.936415 .576976 +3 .814505 .115405 P 3 - 1 0.5945840 0.3199070 - 2 0.2749920 0.5531870 - 3 0.1115530 0.2160880 +1 .594584 .319907 +2 .274992 .553187 +3 .111553 .216088 D 3 - 1 144.0513900 0.1118300 - 2 40.5051460 0.4768350 - 3 13.0862440 0.5954170 +1 144.05139 .111830 +2 40.505146 .476835 +3 13.086244 .595417 D 3 - 1 7.3715780 0.2537250 - 2 2.7248240 0.5788860 - 3 1.0266780 0.3325980 - - +1 7.371578 .253725 +2 2.724824 .578886 +3 1.026678 .332598 +$END \ No newline at end of file diff --git a/data/basis/mini b/data/basis/mini index b6455aa1..15307bf6 100644 --- a/data/basis/mini +++ b/data/basis/mini @@ -1,337 +1,350 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: MINI +! Description: Huzinaga MINI +! Role: orbital +! Version: 0 (Data from the Original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN S 3 - 1 7.0340630 0.0704520 - 2 1.0647560 0.4078260 - 3 0.2365590 0.6477520 +1 4.501800 0.070452 +2 0.681444 0.407826 +3 0.151398 0.647752 HELIUM S 3 - 1 13.6267360 0.0802410 - 2 1.9993490 0.4091430 - 3 0.3829930 0.6572780 +1 13.626736 0.080241 +2 1.999349 0.409143 +3 0.382993 0.657278 LITHIUM S 3 - 1 35.0461500 0.0737600 - 2 5.2016900 0.3974710 - 3 1.0562400 0.6650920 +1 35.04615 0.073760 +2 5.201690 0.397471 +3 1.056240 0.665092 S 3 - 1 0.8512530 -0.0939700 - 2 0.0839510 0.5701000 - 3 0.0325540 0.4997500 +1 0.715170 -0.093970 +2 0.070530 0.570100 +3 0.027350 0.499750 BERYLLIUM S 3 - 1 66.9535400 0.0702000 - 2 9.9392900 0.3919100 - 3 2.0571300 0.6699700 +1 66.953540 0.070200 +2 9.939290 0.391910 +3 2.057130 0.669970 S 3 - 1 2.3348560 -0.0828200 - 2 0.1969760 0.5575530 - 3 0.0674490 0.5160430 +1 1.912210 -0.082820 +2 0.161320 0.557553 +3 0.055240 0.516043 BORON S 3 - 1 108.4370400 0.0686510 - 2 16.1205600 0.3899330 - 3 3.3734300 0.6713950 +1 108.43704 0.068651 +2 16.120560 0.389933 +3 3.3734300 0.671395 S 3 - 1 4.4578540 -0.0824190 - 2 0.3693150 0.5590640 - 3 0.1225550 0.5167950 +1 3.566500 -0.082419 +2 0.295470 0.559064 +3 0.098050 0.516795 P 3 - 1 3.2148920 0.1059000 - 2 0.6461360 0.4571800 - 3 0.1539160 0.6318610 +1 2.572072 0.105900 +2 0.516940 0.457180 +3 0.123140 0.631861 CARBON S 3 - 1 153.1722600 0.0707400 - 2 23.0730300 0.3953800 - 3 4.9232900 0.6633110 +1 153.17226 0.070740 +2 23.073030 0.395380 +3 4.9232900 0.663311 S 3 - 1 6.6166120 -0.0813800 - 2 0.5258560 0.5748530 - 3 0.1699580 0.5024130 +1 5.725570 -0.081380 +2 0.455040 0.574853 +3 0.147070 0.502413 P 3 - 1 4.9129200 0.1099310 - 2 0.9976160 0.4627130 - 3 0.2326850 0.6275140 +1 4.251310 0.109931 +2 0.863270 0.462713 +3 0.201350 0.627514 NITROGEN S 3 - 1 218.3644900 0.0678700 - 2 32.5988900 0.3902020 - 3 6.9173900 0.6700830 +1 218.36449 0.067870 +2 32.598890 0.390202 +3 6.9173900 0.670083 S 3 - 1 8.9194260 -0.0808900 - 2 0.7061410 0.5672020 - 3 0.2250540 0.5110920 +1 8.326380 -0.080890 +2 0.659190 0.567202 +3 0.210090 0.511092 P 3 - 1 6.5562720 0.1159190 - 2 1.3490790 0.4699580 - 3 0.3122090 0.6184480 +1 6.120350 0.115919 +2 1.259380 0.469958 +3 0.291450 0.618448 OXYGEN S 3 - 1 281.8665800 0.0690600 - 2 42.4160000 0.3931590 - 3 9.0956200 0.6656690 +1 281.86658 0.069060 +2 42.416000 0.393159 +3 9.0956200 0.665669 S 3 - 1 11.7893260 -0.0808200 - 2 0.9128940 0.5820900 - 3 0.2866610 0.4971600 +1 11.46603 -0.080820 +2 0.887860 0.582090 +3 0.278800 0.497160 P 3 - 1 8.2741400 0.1242710 - 2 1.7154630 0.4765940 - 3 0.3830130 0.6130440 +1 8.047240 0.124271 +2 1.668420 0.476594 +3 0.372510 0.613044 FLUORINE S 3 - 1 368.3711200 0.0670400 - 2 55.0610600 0.3892490 - 3 11.7476700 0.6707880 +1 368.37112 0.067040 +2 55.061060 0.389249 +3 11.747670 0.670788 S 3 - 1 15.3647080 -0.0805500 - 2 1.1675460 0.5877290 - 3 0.3631410 0.4919790 +1 15.15184 -0.080550 +2 1.151370 0.587729 +3 0.358110 0.491979 P 3 - 1 10.7256670 0.1262700 - 2 2.2258170 0.4779480 - 3 0.4861050 0.6140080 +1 10.57707 0.126270 +2 2.194980 0.477948 +3 0.479370 0.614008 NEON S 3 - 1 456.9528500 0.0669100 - 2 68.3654300 0.3893490 - 3 14.6197600 0.6705180 +1 456.95285 0.066910 +2 68.365430 0.389349 +3 14.619760 0.670518 S 3 - 1 19.3271900 -0.0802500 - 2 1.4418200 0.5952980 - 3 0.4440800 0.4848680 +1 19.32719 -0.080250 +2 1.441820 0.595298 +3 0.444080 0.484868 P 3 - 1 13.3525200 0.1288400 - 2 2.7794700 0.4804410 - 3 0.6009700 0.6116720 +1 13.35252 0.128840 +2 2.779470 0.480441 +3 0.600970 0.611672 SODIUM S 3 - 1 542.7605300 0.0684100 - 2 81.9594700 0.3920920 - 3 17.7237700 0.6660840 +1 542.76053 0.068410 +2 81.959470 0.392092 +3 17.723770 0.666084 S 3 - 1 23.2804200 -0.0838010 - 2 1.8683400 0.5827940 - 3 0.6232500 0.4924740 +1 23.28042 -0.083801 +2 1.868340 0.582794 +3 0.623250 0.492474 S 3 - 1 0.6176110 -0.1157620 - 2 0.0652190 0.6958630 - 3 0.0253510 0.3810470 +1 0.506730 -0.115762 +2 0.053510 0.695863 +3 0.020800 0.381047 P 3 - 1 17.8363600 0.1257100 - 2 3.7956900 0.4804610 - 3 0.8775100 0.6022810 +1 17.83636 0.125710 +2 3.795690 0.480461 +3 0.877510 0.602281 MAGNESIUM S 3 - 1 650.6433670 0.0680300 - 2 98.3707800 0.3907380 - 3 21.3224900 0.6672670 +1 650.643367 0.068030 +2 98.370780 0.390738 +3 21.322490 0.667267 S 3 - 1 27.9773800 -0.0867200 - 2 2.3265200 0.5856970 - 3 0.8180800 0.4864970 +1 27.97738 -0.086720 +2 2.326520 0.585697 +3 0.818080 0.486497 S 3 - 1 1.0847510 -0.1276510 - 2 0.1183140 0.6507730 - 3 0.0431240 0.4362720 +1 0.911340 -0.127651 +2 0.099400 0.650773 +3 0.036230 0.436272 P 3 - 1 23.2166200 0.1214600 - 2 5.0022200 0.4792910 - 3 1.2046500 0.5989420 +1 23.21662 0.121460 +2 5.002220 0.479291 +3 1.204650 0.598942 ALUMINUM S 3 - 1 777.4433400 0.0668870 - 2 117.2315300 0.3877680 - 3 25.3762970 0.6707030 +1 777.44334 0.066887 +2 117.23153 0.387768 +3 25.376297 0.670703 S 3 - 1 33.3562530 -0.0889560 - 2 2.8013150 0.6010610 - 3 1.0227330 0.4687860 +1 33.356253 -0.088956 +2 2.801315 0.601061 +3 1.022733 0.468786 S 3 - 1 1.6852460 -0.1513890 - 2 0.2049690 0.6593860 - 3 0.0747900 0.4386930 +1 1.329188 -0.151389 +2 0.161663 0.659386 +3 0.058989 0.438693 P 3 - 1 30.5695800 0.1123530 - 2 6.6447010 0.4674670 - 3 1.6543950 0.6097820 +1 30.56958 0.112353 +2 6.644701 0.467467 +3 1.654395 0.609782 P 3 - 1 0.0566130 0.3964700 - 2 0.3799200 0.2264330 - 3 0.1468810 0.5005860 +1 0.299651 0.226433 +2 0.115848 0.500586 +3 0.044652 0.396470 SILICON S 3 - 1 909.2348700 0.0664050 - 2 137.1245600 0.3862220 - 3 29.7148100 0.6722400 +1 909.23487 0.066405 +2 137.12456 0.386222 +3 29.714810 0.672240 S 3 - 1 39.1294230 -0.0909990 - 2 3.3359810 0.6116150 - 3 1.2512590 0.4568600 +1 39.129423 -0.090999 +2 3.335981 0.611615 +3 1.251259 0.456860 S 3 - 1 2.1976490 -0.1687330 - 2 0.2759270 0.6754530 - 3 0.1004250 0.4294190 +1 1.803101 -0.168733 +2 0.226389 0.675453 +3 0.082395 0.429419 P 3 - 1 37.8817610 0.1087530 - 2 8.3045980 0.4635150 - 3 2.1207920 0.6113340 +1 37.881761 0.108753 +2 8.304598 0.463515 +3 2.120792 0.611334 P 3 - 1 0.5457890 0.2389130 - 2 0.0760070 0.3454530 - 3 0.2082200 0.5422950 +1 0.447802 0.238913 +2 0.170838 0.542295 +3 0.062362 0.345453 PHOSPHORUS S 3 - 1 1053.2658000 0.0658650 - 2 158.7904400 0.3845780 - 3 34.4244070 0.6739630 +1 1053.2658 0.065865 +2 158.79044 0.384578 +3 34.424407 0.673963 S 3 - 1 45.4503770 -0.0926550 - 2 3.8999260 0.6265130 - 3 1.4885070 0.4410390 +1 45.450377 -0.092655 +2 3.899926 0.626513 +3 1.488507 0.441039 S 3 - 1 2.4694830 -0.1805490 - 2 0.3208720 0.6809520 - 3 0.1168320 0.4291420 +1 2.300841 -0.180549 +2 0.298959 0.680952 +3 0.108854 0.429142 P 3 - 1 46.1000190 0.1053880 - 2 10.1650570 0.4597120 - 3 2.6447940 0.6137140 +1 46.100019 0.105388 +2 10.165057 0.459712 +3 2.644794 0.613714 P 3 - 1 0.6790590 0.2358850 - 2 0.2578260 0.5541600 - 3 0.0927830 0.3365300 +1 0.632686 0.235885 +2 0.240219 0.554160 +3 0.086447 0.336530 SULFUR S 3 - 1 1201.4584000 0.0657650 - 2 181.3921200 0.3839480 - 3 39.4047950 0.6743720 +1 1201.4584 0.065765 +2 181.39212 0.383948 +3 39.404795 0.674372 S 3 - 1 52.1390300 -0.0942320 - 2 4.5287990 0.6354680 - 3 1.7549380 0.4315060 +1 52.13903 -0.094232 +2 4.528799 0.635468 +3 1.754938 0.431506 S 3 - 1 2.9205260 0.1900420 - 2 0.3921870 -0.6855270 - 3 0.1426990 -0.4292720 +1 2.840437 0.190042 +2 0.381433 -0.685527 +3 0.138786 -0.429272 P 3 - 1 54.6440710 0.1036730 - 2 12.1229020 0.4581900 - 3 3.2065040 0.6134000 +1 54.644071 0.103673 +2 12.122902 0.458190 +3 3.206504 0.613400 P 3 - 1 0.8876150 0.2294360 - 2 0.1117430 0.3537000 - 3 0.3271000 0.5529600 +1 0.863274 0.229436 +2 0.318130 0.552960 +3 0.108679 0.353700 CHLORINE S 3 - 1 1362.0220000 0.0655440 - 2 205.8111000 0.3829870 - 3 44.7721670 0.6752100 +1 1362.0220 0.065544 +2 205.81110 0.3829187 +3 44.772167 0.675210 S 3 - 1 59.2257320 -0.0956200 - 2 5.2139020 0.6414260 - 3 2.0473460 0.4251530 +1 59.225732 -0.095620 +2 5.213902 0.641426 +3 2.047346 0.425153 S 3 - 1 3.4471240 0.1964010 - 2 0.4737850 -0.6923600 - 3 0.1713210 -0.4261930 +1 3.419712 0.196401 +2 0.470017 -0.692360 +3 0.169958 -0.426193 P 3 - 1 64.0999580 0.1017890 - 2 14.2871390 0.4561070 - 3 3.8281350 0.6142820 +1 64.099958 0.101789 +2 14.287139 0.456107 +3 3.828135 0.614282 P 3 - 1 1.1039040 0.2359030 - 2 0.1332360 0.3466000 - 3 0.3991780 0.5580660 +1 1.095126 0.235903 +2 0.396004 0.558066 +3 0.132176 0.346600 ARGON S 3 - 1 1536.9325000 0.0651590 - 2 232.1776500 0.3818070 - 3 50.5216850 0.6764460 +1 1536.9325 0.065159 +2 232.17765 0.381807 +3 50.521685 0.676446 S 3 - 1 66.9339490 -0.0967400 - 2 5.9185520 0.6527490 - 3 2.3393420 0.4135730 +1 66.933949 -0.096740 +2 5.918552 0.652749 +3 2.339342 0.413573 S 3 - 1 4.0453070 0.2007360 - 2 0.5657010 -0.6962680 - 3 0.2040650 -0.4248430 +1 4.045307 0.200736 +2 0.565701 -0.696268 +3 0.204065 -0.424843 P 3 - 1 74.3529150 0.1000790 - 2 16.6313460 0.4542260 - 3 4.5039270 0.6152590 +1 74.352915 0.100079 +2 16.631346 0.454226 +3 4.503927 0.615259 P 3 - 1 1.3570910 0.2372760 - 2 0.4881130 0.5583600 - 3 0.1621260 0.3461650 +1 1.357091 0.237276 +2 0.488113 0.558360 +3 0.162126 0.346165 POTASSIUM S 3 - 1 1721.1755000 0.0648750 - 2 260.0163300 0.3808590 - 3 56.6245540 0.6773680 +1 1721.1755 0.064875 +2 260.01633 0.380859 +3 56.624554 0.677368 S 3 - 1 75.0556000 -0.0978730 - 2 6.6911630 0.6595600 - 3 2.6671660 0.4065290 +1 75.05560 -0.097873 +2 6.691163 0.659560 +3 2.667166 0.406529 S 3 - 1 4.6689370 -0.2129300 - 2 0.7000130 0.6892490 - 3 0.2753340 0.4339250 +1 4.668937 -0.212930 +2 0.700013 0.689249 +3 0.275334 0.433925 S 3 - 1 0.3227470 -0.1529800 - 2 0.0481360 0.6817280 - 3 0.0207460 0.4144830 +1 0.252312 -0.152980 +2 0.037631 0.681728 +3 0.016218 0.414483 P 3 - 1 85.7898460 0.0980350 - 2 19.2547940 0.4510410 - 3 5.2686240 0.6177080 +1 85.789846 0.098035 +2 19.254794 0.451041 +3 5.268624 0.617708 P 3 - 1 1.6831450 0.2386360 - 2 0.6258090 0.5710570 - 3 0.2238980 0.3165360 +1 1.683145 0.238636 +2 0.625809 0.571057 +3 0.223898 0.316536 CALCIUM S 3 - 1 1915.4348000 0.0646240 - 2 289.5332400 0.3798380 - 3 63.1063520 0.6783290 +1 1915.4348 0.064624 +2 289.53324 0.379838 +3 63.106352 0.678329 S 3 - 1 83.6332800 -0.0988820 - 2 7.5118400 0.6660270 - 3 3.0145850 0.3999120 +1 83.63328 -0.098882 +2 7.511840 0.666027 +3 3.014585 0.399912 S 3 - 1 5.3707540 -0.2235310 - 2 0.8383800 0.7028860 - 3 0.3462260 0.4235520 +1 5.370754 -0.223531 +2 0.838380 0.702886 +3 0.346226 0.423552 S 3 - 1 0.5068340 -0.1793100 - 2 0.0733270 0.6728790 - 3 0.0294240 0.4356660 +1 0.429741 -0.179310 +2 0.062173 0.672879 +3 0.024948 0.435666 P 3 - 1 97.9745920 0.0963160 - 2 22.0673840 0.4481080 - 3 6.0938760 0.6199210 +1 97.974592 0.096316 +2 22.067384 0.448108 +3 6.093876 0.619921 P 3 - 1 2.0178860 0.2450290 - 2 0.7666510 0.5843850 - 3 0.2843190 0.2876660 - - +1 2.017886 0.245029 +2 0.766651 0.584385 +3 0.284319 0.287666 +$END \ No newline at end of file diff --git a/data/basis/mini_huzinaga b/data/basis/mini_huzinaga deleted file mode 100644 index e1037370..00000000 --- a/data/basis/mini_huzinaga +++ /dev/null @@ -1,337 +0,0 @@ -HYDROGEN -S 3 - 1 4.5018000 0.0704520 - 2 0.6814440 0.4078260 - 3 0.1513980 0.6477520 - -HELIUM -S 3 - 1 13.6267360 0.0802410 - 2 1.9993490 0.4091430 - 3 0.3829930 0.6572780 - -LITHIUM -S 3 - 1 35.0461500 0.0737600 - 2 5.2016900 0.3974710 - 3 1.0562400 0.6650920 -S 3 - 1 0.7151700 -0.0939700 - 2 0.0705300 0.5701000 - 3 0.0273500 0.4997500 - -BERYLLIUM -S 3 - 1 66.9535400 0.0702000 - 2 9.9392900 0.3919100 - 3 2.0571300 0.6699700 -S 3 - 1 1.9122100 -0.0828200 - 2 0.1613200 0.5575530 - 3 0.0552400 0.5160430 - -BORON -S 3 - 1 108.4370400 0.0686510 - 2 16.1205600 0.3899330 - 3 3.3734300 0.6713950 -S 3 - 1 3.5665000 -0.0824190 - 2 0.2954700 0.5590640 - 3 0.0980500 0.5167950 -P 3 - 1 2.5720720 0.1059000 - 2 0.5169400 0.4571800 - 3 0.1231400 0.6318610 - -CARBON -S 3 - 1 153.1722600 0.0707400 - 2 23.0730300 0.3953800 - 3 4.9232900 0.6633110 -S 3 - 1 5.7255700 -0.0813800 - 2 0.4550400 0.5748530 - 3 0.1470700 0.5024130 -P 3 - 1 4.2513100 0.1099310 - 2 0.8632700 0.4627130 - 3 0.2013500 0.6275140 - -NITROGEN -S 3 - 1 218.3644900 0.0678700 - 2 32.5988900 0.3902020 - 3 6.9173900 0.6700830 -S 3 - 1 8.3263800 -0.0808900 - 2 0.6591900 0.5672020 - 3 0.2100900 0.5110920 -P 3 - 1 6.1203500 0.1159190 - 2 1.2593800 0.4699580 - 3 0.2914500 0.6184480 - -OXYGEN -S 3 - 1 281.8665800 0.0690600 - 2 42.4160000 0.3931590 - 3 9.0956200 0.6656690 -S 3 - 1 11.4660300 -0.0808200 - 2 0.8878600 0.5820900 - 3 0.2788000 0.4971600 -P 3 - 1 8.0472400 0.1242710 - 2 1.6684200 0.4765940 - 3 0.3725100 0.6130440 - -FLUORINE -S 3 - 1 368.3711200 0.0670400 - 2 55.0610600 0.3892490 - 3 11.7476700 0.6707880 -S 3 - 1 15.1518400 -0.0805500 - 2 1.1513700 0.5877290 - 3 0.3581100 0.4919790 -P 3 - 1 10.5770700 0.1262700 - 2 2.1949800 0.4779480 - 3 0.4793700 0.6140080 - -NEON -S 3 - 1 456.9528500 0.0669100 - 2 68.3654300 0.3893490 - 3 14.6197600 0.6705180 -S 3 - 1 19.3271900 -0.0802500 - 2 1.4418200 0.5952980 - 3 0.4440800 0.4848680 -P 3 - 1 13.3525200 0.1288400 - 2 2.7794700 0.4804410 - 3 0.6009700 0.6116720 - -SODIUM -S 3 - 1 542.7605300 0.0684100 - 2 81.9594700 0.3920920 - 3 17.7237700 0.6660840 -S 3 - 1 23.2804200 -0.0838010 - 2 1.8683400 0.5827940 - 3 0.6232500 0.4924740 -S 3 - 1 0.5067300 -0.1157620 - 2 0.0535100 0.6958630 - 3 0.0208000 0.3810470 -P 3 - 1 17.8363600 0.1257100 - 2 3.7956900 0.4804610 - 3 0.8775100 0.6022810 - -MAGNESIUM -S 3 - 1 650.6433670 0.0680300 - 2 98.3707800 0.3907380 - 3 21.3224900 0.6672670 -S 3 - 1 27.9773800 -0.0867200 - 2 2.3265200 0.5856970 - 3 0.8180800 0.4864970 -S 3 - 1 0.9113400 -0.1276510 - 2 0.0994000 0.6507730 - 3 0.0362300 0.4362720 -P 3 - 1 23.2166200 0.1214600 - 2 5.0022200 0.4792910 - 3 1.2046500 0.5989420 - -ALUMINUM -S 3 - 1 777.4433400 0.0668870 - 2 117.2315300 0.3877680 - 3 25.3762970 0.6707030 -S 3 - 1 33.3562530 -0.0889560 - 2 2.8013150 0.6010610 - 3 1.0227330 0.4687860 -S 3 - 1 1.3291880 -0.1513890 - 2 0.1616630 0.6593860 - 3 0.0589890 0.4386930 -P 3 - 1 30.5695800 0.1123530 - 2 6.6447010 0.4674670 - 3 1.6543950 0.6097820 -P 3 - 1 0.0446520 0.3964700 - 2 0.2996510 0.2264330 - 3 0.1158480 0.5005860 - -SILICON -S 3 - 1 909.2348700 0.0664050 - 2 137.1245600 0.3862220 - 3 29.7148100 0.6722400 -S 3 - 1 39.1294230 -0.0909990 - 2 3.3359810 0.6116150 - 3 1.2512590 0.4568600 -S 3 - 1 1.8031010 -0.1687330 - 2 0.2263890 0.6754530 - 3 0.0823950 0.4294190 -P 3 - 1 37.8817610 0.1087530 - 2 8.3045980 0.4635150 - 3 2.1207920 0.6113340 -P 3 - 1 0.4478020 0.2389130 - 2 0.0623620 0.3454530 - 3 0.1708380 0.5422950 - -PHOSPHORUS -S 3 - 1 1053.2658000 0.0658650 - 2 158.7904400 0.3845780 - 3 34.4244070 0.6739630 -S 3 - 1 45.4503770 -0.0926550 - 2 3.8999260 0.6265130 - 3 1.4885070 0.4410390 -S 3 - 1 2.3008410 -0.1805490 - 2 0.2989590 0.6809520 - 3 0.1088540 0.4291420 -P 3 - 1 46.1000190 0.1053880 - 2 10.1650570 0.4597120 - 3 2.6447940 0.6137140 -P 3 - 1 0.6326860 0.2358850 - 2 0.2402190 0.5541600 - 3 0.0864470 0.3365300 - -SULFUR -S 3 - 1 1201.4584000 0.0657650 - 2 181.3921200 0.3839480 - 3 39.4047950 0.6743720 -S 3 - 1 52.1390300 -0.0942320 - 2 4.5287990 0.6354680 - 3 1.7549380 0.4315060 -S 3 - 1 2.8404370 0.1900420 - 2 0.3814330 -0.6855270 - 3 0.1387860 -0.4292720 -P 3 - 1 54.6440710 0.1036730 - 2 12.1229020 0.4581900 - 3 3.2065040 0.6134000 -P 3 - 1 0.8632740 0.2294360 - 2 0.1086790 0.3537000 - 3 0.3181300 0.5529600 - -CHLORINE -S 3 - 1 1362.0220000 0.0655440 - 2 205.8111000 0.3829187 - 3 44.7721670 0.6752100 -S 3 - 1 59.2257320 -0.0956200 - 2 5.2139020 0.6414260 - 3 2.0473460 0.4251530 -S 3 - 1 3.4197120 0.1964010 - 2 0.4700170 -0.6923600 - 3 0.1699580 -0.4261930 -P 3 - 1 64.0999580 0.1017890 - 2 14.2871390 0.4561070 - 3 3.8281350 0.6142820 -P 3 - 1 1.0951260 0.2359030 - 2 0.1321760 0.3466000 - 3 0.3960040 0.5580660 - -ARGON -S 3 - 1 1536.9325000 0.0651590 - 2 232.1776500 0.3818070 - 3 50.5216850 0.6764460 -S 3 - 1 66.9339490 -0.0967400 - 2 5.9185520 0.6527490 - 3 2.3393420 0.4135730 -S 3 - 1 4.0453070 0.2007360 - 2 0.5657010 -0.6962680 - 3 0.2040650 -0.4248430 -P 3 - 1 74.3529150 0.1000790 - 2 16.6313460 0.4542260 - 3 4.5039270 0.6152590 -P 3 - 1 1.3570910 0.2372760 - 2 0.4881130 0.5583600 - 3 0.1621260 0.3461650 - -POTASSIUM -S 3 - 1 1721.1755000 0.0648750 - 2 260.0163300 0.3808590 - 3 56.6245540 0.6773680 -S 3 - 1 75.0556000 -0.0978730 - 2 6.6911630 0.6595600 - 3 2.6671660 0.4065290 -S 3 - 1 4.6689370 -0.2129300 - 2 0.7000130 0.6892490 - 3 0.2753340 0.4339250 -S 3 - 1 0.2523120 -0.1529800 - 2 0.0376310 0.6817280 - 3 0.0162180 0.4144830 -P 3 - 1 85.7898460 0.0980350 - 2 19.2547940 0.4510410 - 3 5.2686240 0.6177080 -P 3 - 1 1.6831450 0.2386360 - 2 0.6258090 0.5710570 - 3 0.2238980 0.3165360 - -CALCIUM -S 3 - 1 1915.4348000 0.0646240 - 2 289.5332400 0.3798380 - 3 63.1063520 0.6783290 -S 3 - 1 83.6332800 -0.0988820 - 2 7.5118400 0.6660270 - 3 3.0145850 0.3999120 -S 3 - 1 5.3707540 -0.2235310 - 2 0.8383800 0.7028860 - 3 0.3462260 0.4235520 -S 3 - 1 0.4297410 -0.1793100 - 2 0.0621730 0.6728790 - 3 0.0249480 0.4356660 -P 3 - 1 97.9745920 0.0963160 - 2 22.0673840 0.4481080 - 3 6.0938760 0.6199210 -P 3 - 1 2.0178860 0.2450290 - 2 0.7666510 0.5843850 - 3 0.2843190 0.2876660 - - diff --git a/data/basis/pv6z b/data/basis/pv6z index adac9fb5..d17c9420 100644 --- a/data/basis/pv6z +++ b/data/basis/pv6z @@ -1,297 +1,331 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: pV6Z +! Description: V6Z5P Valence Sextuple Zeta + Polarization on All +! Atoms +! Role: orbital +! Version: 0 (Data from the original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN -S 5 - 1 1776.7755600 0.0000440 - 2 254.0177120 0.0003720 - 3 54.6980390 0.0020940 - 4 15.0183440 0.0088630 - 5 4.91507800 0.0305400 +S 10 +1 1776.77556 0.000044 +2 254.017712 0.000372 +3 54.6980390 0.002094 +4 15.0183440 0.008863 +5 4.91507800 0.030540 +6 1.79492400 0.090342 +7 0.71071600 0.213239 +8 0.30480200 0.352350 +9 0.13804600 0.339657 +10 0.06215700 0.107330 S 1 - 1 1.79492400 1.0000000 +1 1.79492400 1.0 S 1 - 1 0.71071600 1.0000000 +1 0.71071600 1.0 S 1 - 1 0.30480200 1.0000000 +1 0.30480200 1.0 S 1 - 1 0.13804600 1.0000000 +1 0.13804600 1.0 S 1 - 1 0.06215700 1.0000000 +1 0.06215700 1.0 P 1 - 1 4.3950000 1.0000000 +1 4.3950 1.000000 P 1 - 1 1.9950000 1.0000000 +1 1.9950 1.000000 P 1 - 1 0.9060000 1.0000000 +1 0.9060 1.000000 P 1 - 1 0.4110000 1.0000000 +1 0.4110 1.0 P 1 - 1 0.1866000 1.0000000 +1 0.1866 1.0 D 1 - 1 4.9740000 1.0000000 +1 4.9740 1.000000 D 1 - 1 2.2150000 1.0000000 +1 2.2150 1.000000 D 1 - 1 0.9860000 1.0000000 +1 0.9860 1.000000 D 1 - 1 0.4390000 1.0000000 +1 0.4390 1.0 F 1 - 1 3.6650000 1.0000000 +1 3.6650 1.000000 F 1 - 1 1.6190000 1.0000000 +1 1.6190 1.000000 F 1 - 1 0.7150000 1.0000000 +1 0.7150 1.0 G 1 - 1 3.4480000 1.0000000 +1 3.4480 1.0 G 1 - 1 1.3120000 1.0000000 +1 1.3120 1.0 H 1 - 1 2.7580000 1.0000000 +1 2.7580 1.0 CARBON S 11 - 1 312229.0000000 0.0000060 - 2 46749.6900000 0.0000440 - 3 10638.5500000 0.0002320 - 4 3013.2870000 0.0009790 - 5 983.0464000 0.0035500 - 6 354.8877000 0.0114390 - 7 138.4034000 0.0330020 - 8 57.3618400 0.0839960 - 9 24.9283800 0.1806840 - 10 11.2296400 0.3049890 - 11 5.2015490 0.3412880 +1 312229.0 0.000006 +2 46749.69 0.000044 +3 10638.55 0.000232 +4 3013.287 0.000979 +5 983.0464 0.003550 +6 354.8877 0.011439 +7 138.4034 0.033002 +8 57.36184 0.083996 +9 24.92838 0.180684 +10 11.22964 0.304989 +11 5.201549 0.341288 S 11 - 1 312229.0000000 0.0000010 - 2 46749.6900000 0.0000090 - 3 10638.5500000 0.0000490 - 4 3013.2870000 0.0002090 - 5 983.0464000 0.0007600 - 6 354.8877000 0.0024540 - 7 138.4034000 0.0072020 - 8 57.3618400 0.0187950 - 9 24.9283800 0.0432490 - 10 11.2296400 0.0826210 - 11 5.2015490 0.1285180 +1 312229.0 0.000001 +2 46749.69 0.000009 +3 10638.55 0.000049 +4 3013.287 0.000209 +5 983.0464 0.000760 +6 354.8877 0.002454 +7 138.4034 0.007202 +8 57.36184 0.018795 +9 24.92838 0.043249 +10 11.22964 0.082621 +11 5.201549 0.128518 S 1 - 1 2.4265640 1.0000000 +1 2.426564 1.0 S 1 - 1 0.9673440 1.0000000 +1 0.967344 1.0 S 1 - 1 0.4455990 1.0000000 +1 0.445599 1.0 S 1 - 1 0.1971220 1.0000000 +1 0.197122 1.0 S 1 - 1 0.0863470 1.0000000 +1 0.086347 1.0 P 6 - 1 478.6415000 0.0000620 - 2 113.4184000 0.0005370 - 3 36.8162300 0.0029260 - 4 13.9649200 0.0115030 - 5 5.7807870 0.0357210 - 6 2.5435940 0.0931200 +1 478.6415 0.000062 +2 113.4184 0.000537 +3 36.81623 0.002926 +4 13.96492 0.011503 +5 5.780787 0.035721 +6 2.543594 0.093120 P 1 - 1 1.1737790 1.0000000 +1 1.173779 1.0 P 1 - 1 0.5536750 1.0000000 +1 0.553675 1.0 P 1 - 1 0.2621730 1.0000000 +1 0.262173 1.0 P 1 - 1 0.1236170 1.0000000 +1 0.123617 1.0 P 1 - 1 0.0566710 1.0000000 +1 0.056671 1.0 D 1 - 1 5.5584000 1.0000000 +1 5.5584 1.000000 D 1 - 1 2.3160000 1.0000000 +1 2.316000 1.000000 D 1 - 1 0.9650000 1.0000000 +1 0.965000 1.0 D 1 - 1 0.4020830 1.0000000 +1 0.402083 1.0 D 1 - 1 0.1675350 1.0000000 +1 0.167535 1.0 F 1 - 1 2.8629090 1.0000000 +1 2.862909 1.000000 F 1 - 1 1.1928790 1.0000000 +1 1.192879 1.000000 F 1 - 1 0.4970330 1.0000000 +1 0.497033 1.0 F 1 - 1 0.2070970 1.0000000 +1 0.207097 1.0 G 1 - 1 3.1260000 1.0000000 +1 3.126000 1.000000 G 1 - 1 1.3400000 1.0000000 +1 1.340000 1.000000 G 1 - 1 0.5583330 1.0000000 +1 0.558333 1.0 H 1 - 1 1.9055100 1.0000000 +1 1.905510 1.000000 H 1 - 1 0.7939620 1.0000000 +1 0.793962 1.0 I 1 - 1 1.5090000 1.0000000 +1 1.50900 1.0 NITROGEN S 11 - 1 432381.1000000 0.0000060 - 2 64743.4200000 0.0000430 - 3 14733.7000000 0.0002290 - 4 4173.2540000 0.0009650 - 5 1361.4770000 0.0035000 - 6 491.5049000 0.0112840 - 7 191.6857000 0.0325990 - 8 79.4549900 0.0832300 - 9 34.5496800 0.1799300 - 10 15.5867300 0.3049550 - 11 7.2354440 0.3411590 +1 432381.1 0.000006 +2 64743.42 0.000043 +3 14733.70 0.000229 +4 4173.254 0.000965 +5 1361.477 0.003500 +6 491.5049 0.011284 +7 191.6857 0.032599 +8 79.45499 0.083230 +9 34.54968 0.179930 +10 15.58673 0.304955 +11 7.235444 0.341159 S 11 - 1 432381.1000000 0.0000010 - 2 64743.4200000 0.0000100 - 3 14733.7000000 0.0000500 - 4 4173.2540000 0.0002130 - 5 1361.4770000 0.0007750 - 6 491.5049000 0.0025040 - 7 191.6857000 0.0073620 - 8 79.4549900 0.0192860 - 9 34.5496800 0.0446990 - 10 15.5867300 0.0860480 - 11 7.2354440 0.1332490 +1 432381.1 0.000001 +2 64743.42 0.000010 +3 14733.70 0.000050 +4 4173.254 0.000213 +5 1361.477 0.000775 +6 491.5049 0.002504 +7 191.6857 0.007362 +8 79.45499 0.019286 +9 34.54968 0.044699 +10 15.58673 0.086048 +11 7.235444 0.133249 S 1 - 1 3.3837390 1.0000000 +1 3.383739 1.0 S 1 - 1 1.3697280 1.0000000 +1 1.369728 1.0 S 1 - 1 0.6250890 1.0000000 +1 0.625089 1.0 S 1 - 1 0.2748190 1.0000000 +1 0.274819 1.0 S 1 - 1 0.1192090 1.0000000 +1 0.119209 1.0 P 6 - 1 673.5556000 0.0000640 - 2 159.5845000 0.0005620 - 3 51.8017000 0.0030850 - 4 19.6734300 0.0122980 - 5 8.1753450 0.0386250 - 6 3.6161310 0.0998150 +1 673.5556 0.000064 +2 159.5845 0.000562 +3 51.80170 0.003085 +4 19.67343 0.012298 +5 8.175345 0.038625 +6 3.616131 0.099815 P 1 - 1 1.6734140 1.0000000 +1 1.673414 1.0 P 1 - 1 0.7892460 1.0000000 +1 0.789246 1.0 P 1 - 1 0.3723390 1.0000000 +1 0.372339 1.0 P 1 - 1 0.1740380 1.0000000 +1 0.174038 1.0 P 1 - 1 0.0786810 1.0000000 +1 0.078681 1.0 D 1 - 1 7.6780800 1.0000000 +1 7.678080 1.000000 D 1 - 1 3.1992000 1.0000000 +1 3.199200 1.000000 D 1 - 1 1.3330000 1.0000000 +1 1.333000 1.0 D 1 - 1 0.5554170 1.0000000 +1 0.555417 1.0 D 1 - 1 0.2314240 1.0000000 +1 0.231424 1.0 F 1 - 1 4.0080730 1.0000000 +1 4.008073 1.000000 F 1 - 1 1.6700300 1.0000000 +1 1.670030 1.000000 F 1 - 1 0.6958460 1.0000000 +1 0.695846 1.0 F 1 - 1 0.2899360 1.0000000 +1 0.289936 1.0 G 1 - 1 4.0632000 1.0000000 +1 4.063200 1.000000 G 1 - 1 1.6930000 1.0000000 +1 1.693000 1.000000 G 1 - 1 0.7054170 1.0000000 +1 0.705417 1.0 H 1 - 1 2.7792530 1.0000000 +1 2.779253 1.000000 H 1 - 1 1.1580220 1.0000000 +1 1.158022 1.0 I 1 - 1 2.2220000 1.0000000 +1 2.22200 1.0 OXYGEN -S 11 - 1 570979.8000000 0.0000060 - 2 85496.9000000 0.0000430 - 3 19456.6500000 0.0002270 - 4 5511.0300000 0.0009570 - 5 1797.9190000 0.0034720 - 6 649.0677000 0.0111960 - 7 253.1386000 0.0323750 - 8 104.9379000 0.0828350 - 9 45.6503600 0.1796680 - 10 20.6176200 0.3052010 - 11 9.5867590 0.3408890 -S 11 - 1 570979.8000000 -0.0000010 - 2 85496.9000000 -0.0000100 - 3 19456.6500000 -0.0000510 - 4 5511.0300000 -0.0002170 - 5 1797.9190000 -0.0007910 - 6 649.0677000 -0.0025590 - 7 253.1386000 -0.0075300 - 8 104.9379000 -0.0197820 - 9 45.6503600 -0.0460860 - 10 20.6176200 -0.0891890 - 11 9.5867590 -0.1375500 +S 16 +1 570979.8 0.000006 +2 85496.90 0.000043 +3 19456.65 0.000227 +4 5511.030 0.000957 +5 1797.919 0.003472 +6 649.0677 0.011196 +7 253.1386 0.032375 +8 104.9379 0.082835 +9 45.65036 0.179668 +10 20.61762 0.305201 +11 9.586759 0.340889 +12 4.492510 0.177422 +13 1.836943 0.020470 +14 0.834803 -0.000959 +15 0.365722 0.001053 +16 0.157034 -0.000096 +S 16 +1 570979.8 -0.000001 +2 85496.90 -0.000010 +3 19456.65 -0.000051 +4 5511.030 -0.000217 +5 1797.919 -0.000791 +6 649.0677 -0.002559 +7 253.1386 -0.007530 +8 104.9379 -0.019782 +9 45.65036 -0.046086 +10 20.61762 -0.089189 +11 9.586759 -0.137550 +12 4.492510 -0.105108 +13 1.836943 0.144784 +14 0.834803 0.441600 +15 0.365722 0.444545 +16 0.157034 0.128232 S 1 - 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: pV7Z +! Description: pV7Z +! Role: orbital +! Version: 0 (Data from the original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN -S 8 - 1 2762.5161400 0.0000220 - 2 1211.8584400 0.0000060 - 3 531.6171200 0.0000944 - 4 233.2093860 0.0001794 - 5 102.3041130 0.0005845 - 6 44.8786889 0.0015591 - 7 19.6873484 0.0043883 - 8 8.63643073 0.0120863 +S 14 +1 2762.5161400 0.0000220 +2 1211.8584400 0.0000060 +3 531.6171200 0.0000944 +4 233.2093860 0.0001794 +5 102.3041130 0.0005845 +6 44.8786889 0.0015591 +7 19.6873484 0.0043883 +8 8.63643073 0.0120863 +9 3.78862274 0.0325303 +10 1.66199008 0.0840580 +11 0.72908052 0.1934247 +12 0.31983248 0.3510641 +13 0.14030386 0.3587822 +14 0.06154839 0.1060899 S 1 - 1 3.78862274 1.0000000 +1 3.78862274 1.0000000 S 1 - 1 1.66199008 1.0000000 +1 1.66199008 1.0000000 S 1 - 1 0.72908052 1.0000000 +1 0.72908052 1.0000000 S 1 - 1 0.31983248 1.0000000 +1 0.31983248 1.0000000 S 1 - 1 0.14030386 1.0000000 +1 0.14030386 1.0000000 S 1 - 1 0.06154839 1.0000000 +1 0.06154839 1.0000000 P 1 - 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1 1.913579300 1.0000000 +1 1.913579300 1.0000000 P 1 - 1 0.939302210 1.0000000 +1 0.939302210 1.0000000 P 1 - 1 0.461067190 1.0000000 +1 0.461067190 1.0000000 P 1 - 1 0.226320080 1.0000000 +1 0.226320080 1.0000000 P 1 - 1 0.111091790 1.0000000 +1 0.111091790 1.0000000 P 1 - 1 0.054530669 1.0000000 +1 0.054530669 1.0000000 D 1 - 1 8.1157469 1.0000000 +1 8.1157469 1.0000000 D 1 - 1 3.6595333 1.0000000 +1 3.6595333 1.0000000 D 1 - 1 1.6501480 1.0000000 +1 1.6501480 1.0000000 D 1 - 1 0.7440808 1.0000000 +1 0.7440808 1.0000000 D 1 - 1 0.3355191 1.0000000 +1 0.3355191 1.0000000 D 1 - 1 0.1512915 1.0000000 +1 0.1512915 1.0000000 F 1 - 1 1.7321483 1.0000000 +1 1.7321483 1.0000000 F 1 - 1 0.7770966 1.0000000 +1 0.7770966 1.0000000 F 1 - 1 0.3486301 1.0000000 +1 0.3486301 1.0000000 F 1 - 1 0.1564065 1.0000000 +1 0.1564065 1.0000000 F 1 - 1 0.0701689 1.0000000 +1 0.0701689 1.0000000 G 1 - 1 1.5999868 1.0000000 +1 1.5999868 1.0000000 G 1 - 1 0.9809852 1.0000000 +1 0.9809852 1.0000000 G 1 - 1 0.6014624 1.0000000 +1 0.6014624 1.0000000 G 1 - 1 0.3687691 1.0000000 +1 0.3687691 1.0000000 H 1 - 1 1.5347571 1.0000000 +1 1.5347571 1.0000000 H 1 - 1 0.9157262 1.0000000 +1 0.9157262 1.0000000 H 1 - 1 0.5463760 1.0000000 +1 0.5463760 1.0000000 I 1 - 1 1.5000000 1.0000000 +1 1.5000000 1.0000000 I 1 - 1 0.7570000 1.0000000 -K 1 - 1 1.2090000 1.0000000 - - +1 0.7570000 1.0000000 +J 1 +1 1.2090000 1.0000000 +$END \ No newline at end of file diff --git a/data/basis/pvdz_ahlrichs b/data/basis/pvdz_ahlrichs index a22dae51..9c6e1561 100644 --- a/data/basis/pvdz_ahlrichs +++ b/data/basis/pvdz_ahlrichs @@ -1,1119 +1,1132 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: Ahlrichs pVDZ +! Description: VDZP Valence Double Zeta + Polarization on All Atoms +! Role: orbital +! Version: 0 (Data from the original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN S 3 - 1 13.0107010 0.19682158E-01 - 2 1.9622572 0.13796524 - 3 0.44453796 0.47831935 +1 13.010701 0.19682158E-01 +2 1.9622572 0.13796524 +3 0.44453796 0.47831935 S 1 - 1 0.12194962 1.0000000 +1 0.12194962 1.0000000 P 1 - 1 0.8000000 1.0000000 +1 0.800000 1.000000 HELIUM S 3 - 1 38.354936737 0.23814288905E-01 - 2 5.7689081479 0.15490906777 - 3 1.2399407035 0.46998096633 +1 38.354936737 0.23814288905E-01 +2 5.7689081479 0.15490906777 +3 1.2399407035 0.46998096633 S 1 - 1 0.29757815953 1.0000000 +1 0.29757815953 1.0 P 1 - 1 1.0000000 1.0000000 +1 1.000000 1.000000 LITHIUM S 5 - 1 266.27785516 0.64920150325E-02 - 2 40.069783447 0.47747863215E-01 - 3 9.0559944389 0.20268796111 - 4 2.4503009051 0.48606574817 - 5 0.72209571855 0.43626977955 +1 266.27785516 0.64920150325E-02 +2 40.069783447 0.47747863215E-01 +3 9.0559944389 0.20268796111 +4 2.4503009051 0.48606574817 +5 0.72209571855 0.43626977955 S 1 - 1 0.052810884721 1.0000000 +1 0.052810884721 1.0 S 1 - 1 0.020960948798 1.0000000 +1 0.020960948798 1.0 P 1 - 1 0.1700000 1.0000000 +1 0.170000 1.000000 BERYLLIUM S 5 - 1 515.18616125 0.55615307983E-02 - 2 77.511037595 0.41190068062E-01 - 3 17.552481693 0.17913378108 - 4 4.8028940596 0.44736716455 - 5 1.4516214316 0.42009581920 +1 515.18616125 0.55615307983E-02 +2 77.511037595 0.41190068062E-01 +3 17.552481693 0.17913378108 +4 4.8028940596 0.44736716455 +5 1.4516214316 0.42009581920 S 1 - 1 0.13281633620 1.0000000 +1 0.13281633620 1.0 S 1 - 1 0.045837372213 1.0000000 +1 0.045837372213 1.0 P 3 - 1 3.6316917145 -0.029033998305 - 2 0.71695694366 -0.16877854032 - 3 0.19541932860 -0.51403419628 +1 3.6316917145 -.029033998305 +2 0.71695694366 -.16877854032 +3 0.19541932860 -.51403419628 P 1 - 1 0.06051546589 1.0000000 +1 0.06051546589 1.0000000000 BORON S 5 - 1 839.31830086 -0.55929201074E-02 - 2 126.26464843 -0.41565520771E-01 - 3 28.620600763 -0.18299816983 - 4 7.8793722710 -0.46540391866 - 5 2.4088857172 -0.44173884791 +1 839.31830086 -0.55929201074E-02 +2 126.26464843 -0.41565520771E-01 +3 28.620600763 -0.18299816983 +4 7.8793722710 -0.46540391866 +5 2.4088857172 -0.44173884791 S 1 - 1 0.25105109036 1.0000000 +1 0.25105109036 1.0 S 1 - 1 0.083648866069 1.0000000 +1 0.083648866069 1.0 P 3 - 1 6.0332223619 -0.35603672456E-01 - 2 1.2499157866 -0.19895775769 - 3 0.33871676350 -0.50850202618 +1 6.0332223619 -0.35603672456E-01 +2 1.2499157866 -0.19895775769 +3 0.33871676350 -0.50850202618 P 1 - 1 0.096415632351 1.0000000 +1 0.096415632351 1.0 D 1 - 1 0.5000000 1.0000000 +1 0.500000 1.000000 CARBON S 5 - 1 1238.4016938 0.0054568832082 - 2 186.29004992 0.0406384092110 - 3 42.251176346 0.18025593888 - 4 11.676557932 0.46315121755 - 5 3.5930506482 0.44087173314 +1 1238.4016938 0.0054568832082 +2 186.29004992 0.0406384092110 +3 42.251176346 0.18025593888 +4 11.676557932 0.46315121755 +5 3.5930506482 0.44087173314 S 1 - 1 0.40245147363 1.0000000 +1 0.40245147363 1.0 S 1 - 1 0.13090182668 1.0000000 +1 0.13090182668 1.0 P 3 - 1 9.4680970621 0.038387871728 - 2 2.0103545142 0.21117025112 - 3 0.54771004707 0.51328172114 +1 9.4680970621 0.038387871728 +2 2.0103545142 0.21117025112 +3 0.54771004707 0.51328172114 P 1 - 1 0.15268613795 1.0000000 +1 0.15268613795 1.0 D 1 - 1 0.8000000 1.0000000 +1 0.800000 1.000000 NITROGEN S 5 - 1 1712.8415853 -0.53934125305E-02 - 2 257.64812677 -0.40221581118E-01 - 3 58.458245853 -0.17931144990 - 4 16.198367905 -0.46376317823 - 5 5.0052600809 -0.44171422662 +1 1712.8415853 -0.53934125305E-02 +2 257.64812677 -0.40221581118E-01 +3 58.458245853 -0.17931144990 +4 16.198367905 -0.46376317823 +5 5.0052600809 -0.44171422662 S 1 - 1 0.58731856571 1.0000000 +1 0.58731856571 1.0000000000 S 1 - 1 0.18764592253 1.0000000 +1 0.18764592253 1.0000000000 P 3 - 1 13.571470233 -0.40072398852E-01 - 2 2.9257372874 -0.21807045028 - 3 0.79927750754 -0.51294466049 +1 13.571470233 -0.40072398852E-01 +2 2.9257372874 -0.21807045028 +3 0.79927750754 -0.51294466049 P 1 - 1 0.21954348034 1.0000000 +1 0.21954348034 1.0000000000 D 1 - 1 1.0000000 1.0000000 +1 1.000000 1.000000 OXYGEN S 5 - 1 2266.1767785 -0.53431809926E-02 - 2 340.87010191 -0.39890039230E-01 - 3 77.363135167 -0.17853911985 - 4 21.479644940 -0.46427684959 - 5 6.6589433124 -0.44309745172 +1 2266.1767785 -0.53431809926E-02 +2 340.87010191 -0.39890039230E-01 +3 77.363135167 -0.17853911985 +4 21.479644940 -0.46427684959 +5 6.6589433124 -0.44309745172 S 1 - 1 0.80975975668 1.0000000 +1 0.80975975668 1.0000000000 S 1 - 1 0.25530772234 1.0000000 +1 0.25530772234 1.0000000000 P 3 - 1 17.721504317 0.43394573193E-01 - 2 3.8635505440 0.23094120765 - 3 1.0480920883 0.51375311064 +1 17.721504317 0.43394573193E-01 +2 3.8635505440 0.23094120765 +3 1.0480920883 0.51375311064 P 1 - 1 0.27641544411 1.0000000 +1 0.27641544411 1.0000000000 D 1 - 1 1.2000000 1.0000000 +1 1.200000 1.000000 FLUORINE S 5 - 1 2894.8325990 -0.53408255515E-02 - 2 435.41939120 -0.39904258866E-01 - 3 98.843328866 -0.17912768038 - 4 27.485198001 -0.46758090825 - 5 8.5405498171 -0.44653131020 +1 2894.8325990 -0.53408255515E-02 +2 435.41939120 -0.39904258866E-01 +3 98.843328866 -0.17912768038 +4 27.485198001 -0.46758090825 +5 8.5405498171 -0.44653131020 S 1 - 1 1.0654578038 1.0000000 +1 1.0654578038 1.0000000000 S 1 - 1 0.33247346748 1.0000000 +1 0.33247346748 1.0000000000 P 3 - 1 22.696633924 -0.45212874436E-01 - 2 4.9872339257 -0.23754317067 - 3 1.3491613954 -0.51287353587 +1 22.696633924 -0.45212874436E-01 +2 4.9872339257 -0.23754317067 +3 1.3491613954 -0.51287353587 P 1 - 1 0.34829881977 1.0000000 +1 0.34829881977 1.0000000000 D 1 - 1 1.4000000 1.0000000 +1 1.400000 1.000000 NEON S 5 - 1 3598.9736625 -0.53259297003E-02 - 2 541.32073112 -0.39817417969E-01 - 3 122.90450062 -0.17914358188 - 4 34.216617022 -0.46893582977 - 5 10.650584124 -0.44782537577 +1 3598.9736625 -0.53259297003E-02 +2 541.32073112 -0.39817417969E-01 +3 122.90450062 -0.17914358188 +4 34.216617022 -0.46893582977 +5 10.650584124 -0.44782537577 S 1 - 1 1.3545953960 1.0000000 +1 1.3545953960 1.0000000000 S 1 - 1 0.41919362639 1.0000000 +1 0.41919362639 1.0000000000 P 3 - 1 28.424053785 -0.46031944795E-01 - 2 6.2822510953 -0.23993183041 - 3 1.6978715079 -0.50871724964 +1 28.424053785 -0.46031944795E-01 +2 6.2822510953 -0.23993183041 +3 1.6978715079 -0.50871724964 P 1 - 1 0.43300700172 1.0000000 +1 0.43300700172 1.0000000000 D 1 - 1 1.8880000 1.0000000 +1 1.888000 1.000000 SODIUM S 5 - 1 4098.2003908 -0.58535911879E-02 - 2 616.49374031 -0.43647161872E-01 - 3 139.96644001 -0.19431465884 - 4 39.073441051 -0.48685065731 - 5 11.929847205 -0.41881705137 +1 4098.2003908 -0.58535911879E-02 +2 616.49374031 -0.43647161872E-01 +3 139.96644001 -0.19431465884 +4 39.073441051 -0.48685065731 +5 11.929847205 -0.41881705137 S 3 - 1 20.659966030 0.85949689854E-01 - 2 1.9838860978 -0.56359144041 - 3 0.64836323942 -0.51954009048 +1 20.659966030 0.85949689854E-01 +2 1.9838860978 -0.56359144041 +3 0.64836323942 -0.51954009048 S 1 - 1 0.52443967404E-01 1.0000000 +1 0.52443967404E-01 1.0000000000 S 1 - 1 0.28048160742E-01 1.0000000 +1 0.28048160742E-01 1.0000000000 P 5 - 1 75.401862017 0.154353625324E-01 - 2 17.274818978 0.997382931840E-01 - 3 5.1842347425 0.312095939659 - 4 1.6601211973 0.492956748074 - 5 0.51232528958 0.324203983180 +1 75.401862017 0.154353625324E-01 +2 17.274818978 0.997382931840E-01 +3 5.1842347425 0.312095939659 +4 1.6601211973 0.492956748074 +5 0.51232528958 0.324203983180 P 1 - 1 0.0520000 1.0000000 +1 0.052000 1.000000 MAGNESIUM S 5 - 1 4953.8339196 -0.57778967498E-02 - 2 745.18044154 -0.43124761082E-01 - 3 169.21604972 -0.19268216987 - 4 47.300672019 -0.48641439116 - 5 14.461336973 -0.42550894077 +1 4953.8339196 -0.57778967498E-02 +2 745.18044154 -0.43124761082E-01 +3 169.21604972 -0.19268216987 +4 47.300672019 -0.48641439116 +5 14.461336973 -0.42550894077 S 3 - 1 24.768174789 0.87956969984E-01 - 2 2.4940945349 -0.55165058128 - 3 0.87807584533 -0.53443294833 +1 24.768174789 0.87956969984E-01 +2 2.4940945349 -0.55165058128 +3 0.87807584533 -0.53443294833 S 1 - 1 0.87212782497E-01 1.0000000 +1 0.87212782497E-01 1.0000000000 S 1 - 1 0.33599293780E-01 1.0000000 +1 0.33599293780E-01 1.0000000000 P 5 - 1 98.053010494 -0.14480564601E-01 - 2 22.586932277 -0.95495750787E-01 - 3 6.8391509842 -0.30787672651 - 4 2.2332843818 -0.49936292886 - 5 0.71606599387 -0.31503476213 +1 98.053010494 -0.14480564601E-01 +2 22.586932277 -0.95495750787E-01 +3 6.8391509842 -0.30787672651 +4 2.2332843818 -0.49936292886 +5 0.71606599387 -0.31503476213 P 1 - 1 0.18914796195 1.0000000 +1 .18914796195 1.0000 ALUMINUM S 5 - 1 5887.5727030 0.13483347987E-02 - 2 885.61225996 0.10071576809E-01 - 3 201.13604899 0.45132454056E-01 - 4 56.284974674 0.11461268043 - 5 17.229551243 0.10159608943 +1 5887.5727030 0.13483347987E-02 +2 885.61225996 0.10071576809E-01 +3 201.13604899 0.45132454056E-01 +4 56.284974674 0.11461268043 +5 17.229551243 0.10159608943 S 3 - 1 29.340249922 0.69347454208E-01 - 2 3.0439630420 -0.42528117679 - 3 1.1285539518 -0.41449832210 +1 29.340249922 0.69347454208E-01 +2 3.0439630420 -0.42528117679 +3 1.1285539518 -0.41449832210 S 1 - 1 0.14234175160 1.0000000 +1 0.14234175160 1.0000000000 S 1 - 1 0.54400192313E-01 1.0000000 +1 0.54400192313E-01 1.0000000000 P 5 - 1 145.11918809 0.63963373134E-02 - 2 33.717894833 0.44189359965E-01 - 3 10.369863083 0.15581575993 - 4 3.5135616036 0.28635286951 - 5 1.1980050273 0.22921423248 +1 145.11918809 0.63963373134E-02 +2 33.717894833 0.44189359965E-01 +3 10.369863083 0.15581575993 +4 3.5135616036 0.28635286951 +5 1.1980050273 0.22921423248 P 1 - 1 0.26583005913 1.0000000 +1 0.26583005913 1.0000000000 P 1 - 1 0.71003361994E-01 1.0000000 +1 0.71003361994E-01 1.0000000000 D 1 - 1 0.3000000 1.0000000 +1 0.300000 1.000000 SILICON S 5 - 1 6903.7118686 0.13373962995E-02 - 2 1038.4346419 0.99966546241E-02 - 3 235.87581480 0.44910165101E-01 - 4 66.069385169 0.11463638540 - 5 20.247945761 0.10280063858 +1 6903.7118686 0.13373962995E-02 +2 1038.4346419 0.99966546241E-02 +3 235.87581480 0.44910165101E-01 +4 66.069385169 0.11463638540 +5 20.247945761 0.10280063858 S 3 - 1 34.353481730 0.70837285010E-01 - 2 3.6370788192 -0.43028836252 - 3 1.4002048599 -0.41382774969 +1 34.353481730 0.70837285010E-01 +2 3.6370788192 -0.43028836252 +3 1.4002048599 -0.41382774969 S 1 - 1 0.20484414805 1.0000000 +1 0.20484414805 1.0000000000 S 1 - 1 0.77994095468E-01 1.0000000 +1 0.77994095468E-01 1.0000000000 P 5 - 1 179.83907373 0.61916656462E-02 - 2 41.907258846 0.43399431982E-01 - 3 12.955294367 0.15632019351 - 4 4.4383267393 0.29419996982 - 5 1.5462247904 0.23536823814 +1 179.83907373 0.61916656462E-02 +2 41.907258846 0.43399431982E-01 +3 12.955294367 0.15632019351 +4 4.4383267393 0.29419996982 +5 1.5462247904 0.23536823814 P 1 - 1 0.35607612302 1.0000000 +1 0.35607612302 1.0000000000 P 1 - 1 0.10008513762 1.0000000 +1 0.10008513762 1.0000000000 D 1 - 1 0.3500000 1.0000000 +1 0.350000 1.000000 PHOSPHORUS S 5 - 1 8002.4795106 0.57503489302E-02 - 2 1203.6813590 0.43007628959E-01 - 3 273.44227031 0.19363986252 - 4 76.655541517 0.49651693399 - 5 23.516927435 0.44983262479 +1 8002.4795106 0.57503489302E-02 +2 1203.6813590 0.43007628959E-01 +3 273.44227031 0.19363986252 +4 76.655541517 0.49651693399 +5 23.516927435 0.44983262479 S 3 - 1 39.791683439 0.95188129789E-01 - 2 4.2770343323 -0.57649840368 - 3 1.6940256888 -0.54239583865 +1 39.791683439 0.95188129789E-01 +2 4.2770343323 -0.57649840368 +3 1.6940256888 -0.54239583865 S 1 - 1 0.27567674644 1.0000000 +1 0.27567674644 1.0000000000 S 1 - 1 0.10495590099 1.0000000 +1 0.10495590099 1.0000000000 P 5 - 1 219.50755823 0.92100565257E-02 - 2 51.274155030 0.65409765745E-01 - 3 15.921595892 0.24033730279 - 4 5.5069913481 0.46318321788 - 5 1.9537719426 0.37392563382 +1 219.50755823 0.92100565257E-02 +2 51.274155030 0.65409765745E-01 +3 15.921595892 0.24033730279 +4 5.5069913481 0.46318321788 +5 1.9537719426 0.37392563382 P 1 - 1 0.47803397932 1.0000000 +1 0.47803397932 1.0000000000 P 1 - 1 0.13657952621 1.0000000 +1 0.13657952621 1.0000000000 D 1 - 1 0.4500000 1.0000000 +1 0.450000 1.000000 SULFUR S 5 - 1 9184.9303010 -0.22294387756E-02 - 2 1381.5105503 -0.16683029937E-01 - 3 313.87147580 -0.75262436116E-01 - 4 88.053870623 -0.19376827038 - 5 27.039914905 -0.17718020803 +1 9184.9303010 -0.22294387756E-02 +2 1381.5105503 -0.16683029937E-01 +3 313.87147580 -0.75262436116E-01 +4 88.053870623 -0.19376827038 +5 27.039914905 -0.17718020803 S 3 - 1 45.648731303 -0.10736062573 - 2 4.9664522326 0.65066293018 - 3 2.0116242047 0.59712155354 +1 45.648731303 -0.10736062573 +2 4.9664522326 0.65066293018 +3 2.0116242047 0.59712155354 S 1 - 1 0.35661077013 1.0000000 +1 0.35661077013 1.0000000000 S 1 - 1 0.13507221477 1.0000000 +1 0.13507221477 1.0000000000 P 5 - 1 261.98233439 -0.92729929822E-02 - 2 61.306894736 -0.66547669241E-01 - 3 19.103729887 -0.24828595903 - 4 6.6567720378 -0.48703847402 - 5 2.3959635161 -0.39337850312 +1 261.98233439 -0.92729929822E-02 +2 61.306894736 -0.66547669241E-01 +3 19.103729887 -0.24828595903 +4 6.6567720378 -0.48703847402 +5 2.3959635161 -0.39337850312 P 1 - 1 0.61776161679 1.0000000 +1 0.61776161679 1.0000000000 P 1 - 1 0.16993376871 1.0000000 +1 0.16993376871 1.0000000000 D 1 - 1 0.5500000 1.0000000 +1 0.550000 1.000000 CHLORINE S 5 - 1 10449.8275660 0.19708362484E-02 - 2 1571.7365221 0.14754727977E-01 - 3 357.12065523 0.66679112875E-01 - 4 100.25185935 0.17228924084 - 5 30.812727554 0.15883786100 +1 10449.827566 0.19708362484E-02 +2 1571.7365221 0.14754727977E-01 +3 357.12065523 0.66679112875E-01 +4 100.25185935 0.17228924084 +5 30.812727554 0.15883786100 S 3 - 1 51.923789434 -0.10009298909 - 2 5.7045760975 0.60841752753 - 3 2.3508376809 0.54352153355 +1 51.923789434 -0.10009298909 +2 5.7045760975 0.60841752753 +3 2.3508376809 0.54352153355 S 1 - 1 0.44605124672 1.0000000 +1 0.44605124672 1.0000000000 S 1 - 1 0.16848856190 1.0000000 +1 0.16848856190 1.0000000000 P 5 - 1 307.66790569 -0.87801484118E-02 - 2 72.102015515 -0.63563355471E-01 - 3 22.532680262 -0.24016428276 - 4 7.8991765444 -0.47798866557 - 5 2.8767268321 -0.38515850005 +1 307.66790569 -0.87801484118E-02 +2 72.102015515 -0.63563355471E-01 +3 22.532680262 -0.24016428276 +4 7.8991765444 -0.47798866557 +5 2.8767268321 -0.38515850005 P 1 - 1 0.77459363955 1.0000000 +1 0.77459363955 1.0000000000 P 1 - 1 0.21037699698 1.0000000 +1 0.21037699698 1.0000000000 D 1 - 1 0.6500000 1.0000000 +1 0.650000 1.000000 ARGON S 5 - 1 11797.1197650 0.0020214479973 - 2 1774.3522753 0.0151398526880 - 3 403.18875733 0.0685254008730 - 4 113.24933999 0.17762929207 - 5 34.835298193 0.16496495001 +1 11797.119765 0.0020214479973 +2 1774.3522753 0.0151398526880 +3 403.18875733 0.0685254008730 +4 113.24933999 0.17762929207 +5 34.835298193 0.16496495001 S 3 - 1 58.614775042 -0.10343394000 - 2 6.4922045078 0.63133365899 - 3 2.7117014403 0.54887572301 +1 58.614775042 -0.10343394000 +2 6.4922045078 0.63133365899 +3 2.7117014403 0.54887572301 S 1 - 1 0.54412974538 1.0000000 +1 0.54412974538 1.0000000000 S 1 - 1 0.20517411136 1.0000000 +1 0.20517411136 1.0000000000 P 5 - 1 356.28707256 -0.87321783271E-02 - 2 83.593132866 -0.63680317444E-01 - 3 26.186704029 -0.24311906886 - 4 9.2257275925 -0.48956069653 - 5 3.3922754954 -0.39229190040 +1 356.28707256 -0.87321783271E-02 +2 83.593132866 -0.63680317444E-01 +3 26.186704029 -0.24311906886 +4 9.2257275925 -0.48956069653 +5 3.3922754954 -0.39229190040 P 1 - 1 0.94740534010 1.0000000 +1 0.94740534010 1.0000000000 P 1 - 1 0.25659135062 1.0000000 +1 0.25659135062 1.0000000000 D 1 - 1 0.9690000 1.0000000 +1 0.969000 1.000000 POTASSIUM S 6 - 1 31478.7467640 0.39838653994E-02 - 2 4726.8876066 0.30501759762E-01 - 3 1075.4345353 0.15073752622 - 4 303.39811023 0.51912939801 - 5 98.327112831 1.0366957005 - 6 33.636222177 0.76398963199 +1 31478.746764 0.39838653994E-02 +2 4726.8876066 0.30501759762E-01 +3 1075.4345353 0.15073752622 +4 303.39811023 0.51912939801 +5 98.327112831 1.0366957005 +6 33.636222177 0.76398963199 S 3 - 1 65.639209962 -0.28242617106 - 2 7.3162592218 1.6914935860 - 3 2.8902580135 1.2965331953 +1 65.639209962 -0.28242617106 +2 7.3162592218 1.6914935860 +3 2.8902580135 1.2965331953 S 3 - 1 4.5459748965 -0.76343555273E-02 - 2 0.70404124062 0.25635718960E-01 - 3 0.28266888959 0.16606859208E-01 +1 4.5459748965 -0.76343555273E-02 +2 0.70404124062 0.25635718960E-01 +3 0.28266888959 0.16606859208E-01 S 1 - 1 0.29058164020E-01 1.0000000 +1 0.29058164020E-01 1.0000000000 S 1 - 1 0.12111638157E-01 1.0000000 +1 0.12111638157E-01 1.0000000000 P 5 - 1 361.22492154 0.20906479823E-01 - 2 84.670222166 0.15043641740 - 3 26.469088236 0.55440061077 - 4 9.2658077615 1.0409009991 - 5 3.3423388293 0.67825341194 +1 361.22492154 0.20906479823E-01 +2 84.670222166 0.15043641740 +3 26.469088236 0.55440061077 +4 9.2658077615 1.0409009991 +5 3.3423388293 0.67825341194 P 3 - 1 1.5100876104 0.75248191146 - 2 0.56568375163 1.3708585031 - 3 0.20817008495 0.66047633079 +1 1.5100876104 0.75248191146 +2 0.56568375163 1.3708585031 +3 0.20817008495 0.66047633079 P 1 - 1 0.0417370 1.0000000 +1 0.041737 1.000000 CALCIUM S 6 - 1 35138.7139290 0.39482520740E-02 - 2 5276.4111348 0.30234243552E-01 - 3 1200.4692589 0.14952019681 - 4 338.71810542 0.51597345713 - 5 109.85385922 1.0339510296 - 6 37.608880299 0.76937933526 +1 35138.713929 0.39482520740E-02 +2 5276.4111348 0.30234243552E-01 +3 1200.4692589 0.14952019681 +4 338.71810542 0.51597345713 +5 109.85385922 1.0339510296 +6 37.608880299 0.76937933526 S 3 - 1 73.107977555 -0.28268525011 - 2 8.2407705688 1.6796092142 - 3 3.2959812993 1.2803766016 +1 73.107977555 -0.28268525011 +2 8.2407705688 1.6796092142 +3 3.2959812993 1.2803766016 S 3 - 1 5.2341800914 -0.76868604561E-02 - 2 0.84187220515 0.25382375978E-01 - 3 0.36510294029 0.16512171511E-01 +1 5.2341800914 -0.76868604561E-02 +2 0.84187220515 0.25382375978E-01 +3 0.36510294029 0.16512171511E-01 S 1 - 1 0.51222402884E-01 1.0000000 +1 0.51222402884E-01 1.0000000000 S 1 - 1 0.19825111408E-01 1.0000000 +1 0.19825111408E-01 1.0000000000 P 5 - 1 413.11313893 0.20327135354E-01 - 2 96.935786224 0.14730276362 - 3 30.372154659 0.54887167322 - 4 10.684776830 1.0440659818 - 5 3.8821258350 0.68653490684 +1 413.11313893 0.20327135354E-01 +2 96.935786224 0.14730276362 +3 30.372154659 0.54887167322 +4 10.684776830 1.0440659818 +5 3.8821258350 0.68653490684 P 3 - 1 1.7993016295 0.75410246871 - 2 0.69189056530 1.3409296599 - 3 0.26364024096 0.56391989435 +1 1.7993016295 0.75410246871 +2 0.69189056530 1.3409296599 +3 0.26364024096 0.56391989435 P 1 - 1 0.0749790 1.0000000 +1 0.074979 1.000000 SCANDIUM S 6 - 1 38956.0818040 0.39293205858E-02 - 2 5849.5733637 0.30093221229E-01 - 3 1330.8813154 0.14890370950 - 4 375.55534165 0.51464282906 - 5 121.87261370 1.0337708070 - 6 41.760243729 0.77436851627 +1 38956.081804 0.39293205858E-02 +2 5849.5733637 0.30093221229E-01 +3 1330.8813154 0.14890370950 +4 375.55534165 0.51464282906 +5 121.87261370 1.0337708070 +6 41.760243729 0.77436851627 S 3 - 1 81.060633953 -0.28318552316 - 2 9.2059823972 1.6770806984 - 3 3.7063215732 1.2594733678 +1 81.060633953 -0.28318552316 +2 9.2059823972 1.6770806984 +3 3.7063215732 1.2594733678 S 3 - 1 5.9888909988 -0.77821367493E-02 - 2 0.97363432378 0.25499692745E-01 - 3 0.42041019223 0.16191560820E-01 +1 5.9888909988 -0.77821367493E-02 +2 0.97363432378 0.25499692745E-01 +3 0.42041019223 0.16191560820E-01 S 1 - 1 0.059440551913 1.0000000 +1 0.059440551913 1.0 S 1 - 1 0.022897806303 1.0000000 +1 0.022897806303 1.0 P 5 - 1 466.31481262 0.019984300385 - 2 109.51217097 0.14561043072 - 3 34.375921827 0.54687466223 - 4 12.142096955 1.0479006012 - 5 4.4336767669 0.68894890327 +1 466.31481262 0.019984300385 +2 109.51217097 0.14561043072 +3 34.375921827 0.54687466223 +4 12.142096955 1.0479006012 +5 4.4336767669 0.68894890327 P 3 - 1 2.0971291866 0.75619214724 - 2 0.80977606956 1.3178212235 - 3 0.30834046588 0.54312268173 +1 2.0971291866 0.75619214724 +2 0.80977606956 1.3178212235 +3 0.30834046588 0.54312268173 P 1 - 1 0.0897480 1.0000000 +1 0.089748 1.000000 D 4 - 1 19.240334928 0.27039082144E-01 - 2 5.1178995899 0.13803684743 - 3 1.6554278827 0.34869086403 - 4 0.54016355610 0.48594185717 +1 19.240334928 0.27039082144E-01 +2 5.1178995899 0.13803684743 +3 1.6554278827 0.34869086403 +4 0.54016355610 0.48594185717 D 1 - 1 0.16211214518 1.0000000 +1 0.16211214518 1.0 TITANIUM S 6 - 1 42961.5121850 0.39127635355E-02 - 2 6450.9759169 0.29969820489E-01 - 3 1467.7210915 0.14836352707 - 4 414.20997355 0.51347285324 - 5 134.48715840 1.0335365483 - 6 46.122209796 0.77854233930 +1 42961.512185 0.39127635355E-02 +2 6450.9759169 0.29969820489E-01 +3 1467.7210915 0.14836352707 +4 414.20997355 0.51347285324 +5 134.48715840 1.0335365483 +6 46.122209796 0.77854233930 S 3 - 1 89.447762543 -0.28385401259 - 2 10.223346060 1.6772785333 - 3 4.1353774271 1.2411928456 +1 89.447762543 -0.28385401259 +2 10.223346060 1.6772785333 +3 4.1353774271 1.2411928456 S 3 - 1 6.7896181452 -0.78399994518E-02 - 2 1.1106730691 0.25495493019E-01 - 3 0.47565975578 0.16061172892E-01 +1 6.7896181452 -0.78399994518E-02 +2 1.1106730691 0.25495493019E-01 +3 0.47565975578 0.16061172892E-01 S 1 - 1 0.65986956934E-01 1.0000000 +1 0.65986956934E-01 1.0000000000 S 1 - 1 0.25210342250E-01 1.0000000 +1 0.25210342250E-01 1.0000000000 P 5 - 1 522.03684782 0.19754179642E-01 - 2 122.68649489 0.14460677619 - 3 38.572903611 0.54669004165 - 4 13.672169319 1.0531647540 - 5 5.0118529359 0.69111213363 +1 522.03684782 0.19754179642E-01 +2 122.68649489 0.14460677619 +3 38.572903611 0.54669004165 +4 13.672169319 1.0531647540 +5 5.0118529359 0.69111213363 P 3 - 1 2.4131928282 0.75803437136 - 2 0.93252270050 1.3036241399 - 3 0.35429058390 0.53638653300 +1 2.4131928282 0.75803437136 +2 0.93252270050 1.3036241399 +3 0.35429058390 0.53638653300 P 1 - 1 0.1015610 1.0000000 +1 0.101561 1.000000 D 4 - 1 23.465125957 0.26536380115E-01 - 2 6.3332593832 0.13796453963 - 3 2.0766489946 0.35312644228 - 4 0.69027361954 0.48647124166 +1 23.465125957 0.26536380115E-01 +2 6.3332593832 0.13796453963 +3 2.0766489946 0.35312644228 +4 0.69027361954 0.48647124166 D 1 - 1 0.21088738554 1.0000000 +1 0.21088738554 0.33026314258 VANADIUM S 6 - 1 47160.3760600 0.14498688908E-02 - 2 7081.4110871 0.11106435251E-01 - 3 1611.1621223 0.55005423585E-01 - 4 454.72940551 0.19060252591 - 5 147.71321208 0.38435022957 - 6 50.699538950 0.29095546792 +1 47160.376060 0.14498688908E-02 +2 7081.4110871 0.11106435251E-01 +3 1611.1621223 0.55005423585E-01 +4 454.72940551 0.19060252591 +5 147.71321208 0.38435022957 +6 50.699538950 0.29095546792 S 3 - 1 98.262492669 -0.10942337856 - 2 11.294293099 0.64539490399 - 3 4.5853360105 0.47117880777 +1 98.262492669 -0.10942337856 +2 11.294293099 0.64539490399 +3 4.5853360105 0.47117880777 S 3 - 1 7.6359689588 -0.22454949054 - 2 1.2539836689 0.72594852764 - 3 0.53271935387 0.45560582748 +1 7.6359689588 -0.22454949054 +2 1.2539836689 0.72594852764 +3 0.53271935387 0.45560582748 S 1 - 1 0.72246239566E-01 1.0000000 +1 0.72246239566E-01 1.0000000000 S 1 - 1 0.27358087448E-01 1.0000000 +1 0.27358087448E-01 1.0000000000 P 5 - 1 580.55044988 0.97315110917E-02 - 2 136.52341127 0.71531241137E-01 - 3 42.983958820 0.27197688414 - 4 15.282798763 0.52618988893 - 5 5.6202495154 0.34452533498 +1 580.55044988 0.97315110917E-02 +2 136.52341127 0.71531241137E-01 +3 42.983958820 0.27197688414 +4 15.282798763 0.52618988893 +5 5.6202495154 0.34452533498 P 3 - 1 2.7485386415 0.34040396496 - 2 1.0618550073 0.57983996120 - 3 0.40235518645 0.23911643083 +1 2.7485386415 0.34040396496 +2 1.0618550073 0.57983996120 +3 0.40235518645 0.23911643083 P 1 - 1 0.1112480 1.0000000 +1 0.111248 1.000000 D 4 - 1 27.358434017 0.26641927050E-01 - 2 7.4540604253 0.13995311726 - 3 2.4633917847 0.35751066639 - 4 0.82480925277 0.48488354148 +1 27.358434017 0.26641927050E-01 +2 7.4540604253 0.13995311726 +3 2.4633917847 0.35751066639 +4 0.82480925277 0.48488354148 D 1 - 1 0.25257904742 1.0000000 +1 0.25257904742 0.32332844995 CHROMIUM S 6 - 1 51528.0863490 0.14405823106E-02 - 2 7737.2103487 0.11036202287E-01 - 3 1760.3748470 0.54676651806E-01 - 4 496.87706544 0.18965038103 - 5 161.46520598 0.38295412850 - 6 55.466352268 0.29090050668 +1 51528.086349 0.14405823106E-02 +2 7737.2103487 0.11036202287E-01 +3 1760.3748470 0.54676651806E-01 +4 496.87706544 0.18965038103 +5 161.46520598 0.38295412850 +6 55.466352268 0.29090050668 S 3 - 1 107.54732999 -0.10932281100 - 2 12.408671897 0.64472599471 - 3 5.0423628826 0.46262712560 +1 107.54732999 -0.10932281100 +2 12.408671897 0.64472599471 +3 5.0423628826 0.46262712560 S 3 - 1 8.5461640165 -0.22711013286 - 2 1.3900441221 0.73301527591 - 3 0.56066602876 0.44225565433 +1 8.5461640165 -0.22711013286 +2 1.3900441221 0.73301527591 +3 0.56066602876 0.44225565433 S 1 - 1 0.71483705972E-01 1.0000000 +1 0.71483705972E-01 1.0000000000 S 1 - 1 0.28250687604E-01 1.0000000 +1 0.28250687604E-01 1.0000000000 P 5 - 1 640.48536096 0.96126715203E-02 - 2 150.69711194 0.70889834655E-01 - 3 47.503755296 0.27065258990 - 4 16.934120165 0.52437343414 - 5 6.2409680590 0.34107994714 +1 640.48536096 0.96126715203E-02 +2 150.69711194 0.70889834655E-01 +3 47.503755296 0.27065258990 +4 16.934120165 0.52437343414 +5 6.2409680590 0.34107994714 P 3 - 1 3.0885463206 0.33973986903 - 2 1.1791047769 0.57272062927 - 3 0.43369774432 0.24582728206 +1 3.0885463206 0.33973986903 +2 1.1791047769 0.57272062927 +3 0.43369774432 0.24582728206 P 1 - 1 0.1206750 1.0000000 +1 0.120675 1.000000 D 4 - 1 27.559479426 0.30612488044E-01 - 2 7.4687020327 0.15593270944 - 3 2.4345903574 0.36984421276 - 4 0.78244754808 0.47071118077 +1 27.559479426 0.30612488044E-01 +2 7.4687020327 0.15593270944 +3 2.4345903574 0.36984421276 +4 0.78244754808 0.47071118077 D 1 - 1 0.21995774311 1.0000000 +1 0.21995774311 0.33941649889 MANGANESE S 6 - 1 56137.0090370 0.14321304702E-02 - 2 8429.2063943 0.10972509162E-01 - 3 1917.8277233 0.54382468712E-01 - 4 541.36230198 0.18884335129 - 5 176.00069142 0.38198025054 - 6 60.500477010 0.29156772596 +1 56137.009037 0.14321304702E-02 +2 8429.2063943 0.10972509162E-01 +3 1917.8277233 0.54382468712E-01 +4 541.36230198 0.18884335129 +5 176.00069142 0.38198025054 +6 60.500477010 0.29156772596 S 3 - 1 117.17282882 -0.10933661328 - 2 13.596973368 0.64305039431 - 3 5.5483996341 0.45848970584 +1 117.17282882 -0.10933661328 +2 13.596973368 0.64305039431 +3 5.5483996341 0.45848970584 S 3 - 1 9.4662853530 -0.22538977259 - 2 1.5595006070 0.72307758657 - 3 0.65230205868 0.45300721536 +1 9.4662853530 -0.22538977259 +2 1.5595006070 0.72307758657 +3 0.65230205868 0.45300721536 S 1 - 1 0.84003734475E-01 1.0000000 +1 0.84003734475E-01 1.0000000000 S 1 - 1 0.31256098581E-01 1.0000000 +1 0.31256098581E-01 1.0000000000 P 5 - 1 706.00497535 0.95055518167E-02 - 2 166.19728820 0.70356271142E-01 - 3 52.452061906 0.27005556982 - 4 18.746932862 0.52574344602 - 5 6.9282991622 0.34254033223 +1 706.00497535 0.95055518167E-02 +2 166.19728820 0.70356271142E-01 +3 52.452061906 0.27005556982 +4 18.746932862 0.52574344602 +5 6.9282991622 0.34254033223 P 3 - 1 3.4772204938 0.33994073736 - 2 1.3406906449 0.57203836254 - 3 0.50498803038 0.23847605831 +1 3.4772204938 0.33994073736 +2 1.3406906449 0.57203836254 +3 0.50498803038 0.23847605831 P 1 - 1 0.1276500 1.0000000 +1 0.127650 1.000000 D 4 - 1 35.423264935 0.26985304111E-01 - 2 9.7814221451 0.14383458648 - 3 3.2673488767 0.36418958377 - 4 1.1026472189 0.48152670661 +1 35.423264935 0.26985304111E-01 +2 9.7814221451 0.14383458648 +3 3.2673488767 0.36418958377 +4 1.1026472189 0.48152670661 D 1 - 1 0.33743205934 1.0000000 +1 0.33743205934 0.31458754360 IRON S 6 - 1 60923.6406430 0.14302254466E-02 - 2 9147.8893982 0.10958790038E-01 - 3 2081.3505927 0.54332554248E-01 - 4 587.55977067 0.18884995009 - 5 191.09043990 0.38253069946 - 6 65.732730112 0.29308335984 +1 60923.640643 0.14302254466E-02 +2 9147.8893982 0.10958790038E-01 +3 2081.3505927 0.54332554248E-01 +4 587.55977067 0.18884995009 +5 191.09043990 0.38253069946 +6 65.732730112 0.29308335984 S 3 - 1 127.25891928 -0.10964564925 - 2 14.830913010 0.64387631332 - 3 6.0653307408 0.45472347323 +1 127.25891928 -0.10964564925 +2 14.830913010 0.64387631332 +3 6.0653307408 0.45472347323 S 3 - 1 10.449943710 -0.22539639952 - 2 1.7245228003 0.72164398156 - 3 0.71772177325 0.44985492922 +1 10.449943710 -0.22539639952 +2 1.7245228003 0.72164398156 +3 0.71772177325 0.44985492922 S 1 - 1 0.91449828308E-01 1.0000000 +1 0.91449828308E-01 1.0000000000 S 1 - 1 0.33706691021E-01 1.0000000 +1 0.33706691021E-01 1.0000000000 P 5 - 1 773.43750995 0.94325735144E-02 - 2 182.15149714 0.70029620575E-01 - 3 57.547272758 0.26993651996 - 4 20.614988935 0.52700011047 - 5 7.6348557890 0.34284148028 +1 773.43750995 0.94325735144E-02 +2 182.15149714 0.70029620575E-01 +3 57.547272758 0.26993651996 +4 20.614988935 0.52700011047 +5 7.6348557890 0.34284148028 P 3 - 1 3.8719327990 0.33974402988 - 2 1.4924724132 0.56842594005 - 3 0.56061284958 0.23649365839 +1 3.8719327990 0.33974402988 +2 1.4924724132 0.56842594005 +3 0.56061284958 0.23649365839 P 1 - 1 0.1349150 1.0000000 +1 0.134915 1.000000 D 4 - 1 38.968133419 0.27879664382E-01 - 2 10.800067078 0.14858319982 - 3 3.6136457999 0.36905479496 - 4 1.2129967888 0.47745100883 +1 38.968133419 0.27879664382E-01 +2 10.800067078 0.14858319982 +3 3.6136457999 0.36905479496 +4 1.2129967888 0.47745100883 D 1 - 1 0.36524393170 1.0000000 +1 0.36524393170 0.31418142304 COBALT S 6 - 1 65902.2082570 0.14284614936E-02 - 2 9895.3896027 0.10946072783E-01 - 3 2251.4305789 0.54285953890E-01 - 4 635.61097084 0.18885179079 - 5 206.78820681 0.38301634994 - 6 71.179242971 0.29443551266 +1 65902.208257 0.14284614936E-02 +2 9895.3896027 0.10946072783E-01 +3 2251.4305789 0.54285953890E-01 +4 635.61097084 0.18885179079 +5 206.78820681 0.38301634994 +6 71.179242971 0.29443551266 S 3 - 1 137.77268040 -0.10990221736 - 2 16.118079243 0.64455537395 - 3 6.6030327710 0.45116787924 +1 137.77268040 -0.10990221736 +2 16.118079243 0.64455537395 +3 6.6030327710 0.45116787924 S 3 - 1 11.479915788 -0.22593846910 - 2 1.8956426324 0.72231409008 - 3 0.78466232067 0.44903812296 +1 11.479915788 -0.22593846910 +2 1.8956426324 0.72231409008 +3 0.78466232067 0.44903812296 S 1 - 1 0.98425774432E-01 1.0000000 +1 0.98425774432E-01 1.0000000000 S 1 - 1 0.35945741932E-01 1.0000000 +1 0.35945741932E-01 1.0000000000 P 5 - 1 843.64358575 0.93866097254E-02 - 2 198.76386994 0.69880208716E-01 - 3 62.854963098 0.27037070345 - 4 22.562842280 0.52904786880 - 5 8.3713209127 0.34357029579 +1 843.64358575 0.93866097254E-02 +2 198.76386994 0.69880208716E-01 +3 62.854963098 0.27037070345 +4 22.562842280 0.52904786880 +5 8.3713209127 0.34357029579 P 3 - 1 4.2858719800 0.34027999036 - 2 1.6508041817 0.56693392384 - 3 0.61834231096 0.23617979783 +1 4.2858719800 0.34027999036 +2 1.6508041817 0.56693392384 +3 0.61834231096 0.23617979783 P 1 - 1 0.1413080 1.0000000 +1 0.141308 1.000000 D 4 - 1 42.927867612 0.28487788365E-01 - 2 11.942533053 0.15206951283 - 3 4.0046495664 0.37310913999 - 4 1.3413193804 0.47549837676 +1 42.927867612 0.28487788365E-01 +2 11.942533053 0.15206951283 +3 4.0046495664 0.37310913999 +4 1.3413193804 0.47549837676 D 1 - 1 0.40015009743 1.0000000 +1 0.40015009743 0.31346831424 NICKEL S 6 - 1 71074.8032110 0.14260386729E-02 - 2 10672.0209410 0.10928236994E-01 - 3 2428.1389007 0.54212626938E-01 - 4 685.53595148 0.18874768902 - 5 223.10072863 0.38324616985 - 6 76.842014042 0.29550637144 +1 71074.803211 0.14260386729E-02 +2 10672.020941 0.10928236994E-01 +3 2428.1389007 0.54212626938E-01 +4 685.53595148 0.18874768902 +5 223.10072863 0.38324616985 +6 76.842014042 0.29550637144 S 3 - 1 148.71122016 -0.11014443059 - 2 17.459154987 0.64521426988 - 3 7.1625280665 0.44797838103 +1 148.71122016 -0.11014443059 +2 17.459154987 0.64521426988 +3 7.1625280665 0.44797838103 S 3 - 1 12.556137125 -0.22645403224 - 2 2.0735740488 0.72320959286 - 3 0.85382640602 0.44868026476 +1 12.556137125 -0.22645403224 +2 2.0735740488 0.72320959286 +3 0.85382640602 0.44868026476 S 1 - 1 0.10536766271 1.0000000 +1 0.10536766271 1.0000000000 S 1 - 1 0.38134087688E-01 1.0000000 +1 0.38134087688E-01 1.0000000000 P 5 - 1 916.73608662 0.93439635610E-02 - 2 216.06139913 0.69737374902E-01 - 3 68.383914817 0.27073495012 - 4 24.593843952 0.53078301549 - 5 9.1392960204 0.34410229438 +1 916.73608662 0.93439635610E-02 +2 216.06139913 0.69737374902E-01 +3 68.383914817 0.27073495012 +4 24.593843952 0.53078301549 +5 9.1392960204 0.34410229438 P 3 - 1 4.7193371746 0.34076082016 - 2 1.8161849234 0.56580169611 - 3 0.67840750720 0.23616717361 +1 4.7193371746 0.34076082016 +2 1.8161849234 0.56580169611 +3 0.67840750720 0.23616717361 P 1 - 1 0.1465880 1.0000000 +1 0.146588 1.000000 D 4 - 1 47.093832108 0.28982316948E-01 - 2 13.146463975 0.15494995950 - 3 4.4170548925 0.37633115111 - 4 1.4771565078 0.47365096014 +1 47.093832108 0.28982316948E-01 +2 13.146463975 0.15494995950 +3 4.4170548925 0.37633115111 +4 1.4771565078 0.47365096014 D 1 - 1 0.43735921792 1.0000000 +1 0.43735921792 0.31247837833 COPPER S 6 - 1 76381.3480560 0.14336079896E-02 - 2 11468.7774990 0.10986749865E-01 - 3 2609.4246495 0.54513652465E-01 - 4 736.75033098 0.18990128258 - 5 239.82419958 0.38581959211 - 6 82.656829252 0.29790607498 +1 76381.348056 0.14336079896E-02 +2 11468.777499 0.10986749865E-01 +3 2609.4246495 0.54513652465E-01 +4 736.75033098 0.18990128258 +5 239.82419958 0.38581959211 +6 82.656829252 0.29790607498 S 3 - 1 160.13544196 -0.11146778567 - 2 18.834177695 0.65349301031 - 3 7.7176595741 0.44770534421 +1 160.13544196 -0.11146778567 +2 18.834177695 0.65349301031 +3 7.7176595741 0.44770534421 S 3 - 1 13.710846717 -0.22870911122 - 2 2.2349895670 0.73464423031 - 3 0.87818360069 0.43273070874 +1 13.710846717 -0.22870911122 +2 2.2349895670 0.73464423031 +3 0.87818360069 0.43273070874 S 1 - 1 0.87187458064E-01 1.0000000 +1 0.87187458064E-01 1.0000000000 S 1 - 1 0.32969114665E-01 1.0000000 +1 0.32969114665E-01 1.0000000000 P 5 - 1 991.24075782 0.93878498798E-02 - 2 233.69376116 0.70208282458E-01 - 3 74.020930927 0.27323522220 - 4 26.664967447 0.53580792728 - 5 9.9192087478 0.34575794906 +1 991.24075782 0.93878498798E-02 +2 233.69376116 0.70208282458E-01 +3 74.020930927 0.27323522220 +4 26.664967447 0.53580792728 +5 9.9192087478 0.34575794906 P 3 - 1 5.1519553926 0.34229108083 - 2 1.9638205828 0.56456592484 - 3 0.71560097037 0.24078584318 +1 5.1519553926 0.34229108083 +2 1.9638205828 0.56456592484 +3 0.71560097037 0.24078584318 P 1 - 1 0.1550650 1.0000000 +1 0.155065 1.000000 D 4 - 1 47.335049590 0.32375547758E-01 - 2 13.161666077 0.16810218684 - 3 4.3693777244 0.38477707982 - 4 1.4132925109 0.46147880178 +1 47.335049590 0.32375547758E-01 +2 13.161666077 0.16810218684 +3 4.3693777244 0.38477707982 +4 1.4132925109 0.46147880178 D 1 - 1 0.38878001452 1.0000000 +1 0.38878001452 0.32388873258 ZINC S 6 - 1 82000.7116290 0.14210764000E-02 - 2 12312.4717770 0.10891499487E-01 - 3 2801.3944193 0.54057188059E-01 - 4 790.99424302 0.18847463904 - 5 257.56551079 0.38346549346 - 6 88.814933400 0.29723794197 +1 82000.711629 0.14210764000E-02 +2 12312.471777 0.10891499487E-01 +3 2801.3944193 0.54057188059E-01 +4 790.99424302 0.18847463904 +5 257.56551079 0.38346549346 +6 88.814933400 0.29723794197 S 3 - 1 171.86353716 -0.11051849523 - 2 20.302534785 0.64607716984 - 3 8.3464123068 0.44220117322 +1 171.86353716 -0.11051849523 +2 20.302534785 0.64607716984 +3 8.3464123068 0.44220117322 S 3 - 1 14.847536940 -0.22705309278 - 2 2.4495029507 0.72433217935 - 3 0.99845821824 0.44836495592 +1 14.847536940 -0.22705309278 +2 2.4495029507 0.72433217935 +3 0.99845821824 0.44836495592 S 1 - 1 0.11891307937 1.0000000 +1 0.11891307937 1.0000000000 S 1 - 1 0.42297428760E-01 1.0000000 +1 0.42297428760E-01 1.0000000000 P 5 - 1 1071.5185372 0.92767797235E-02 - 2 252.69712152 0.69541149434E-01 - 3 80.100829126 0.27156772564 - 4 28.903393172 0.53401355573 - 5 10.768899879 0.34501323446 +1 1071.5185372 0.92767797235E-02 +2 252.69712152 0.69541149434E-01 +3 80.100829126 0.27156772564 +4 28.903393172 0.53401355573 +5 10.768899879 0.34501323446 P 3 - 1 5.6446212530 0.34129600164 - 2 2.1678291347 0.56390521973 - 3 0.80540898341 0.23676109735 +1 5.6446212530 0.34129600164 +2 2.1678291347 0.56390521973 +3 0.80540898341 0.23676109735 P 1 - 1 0.1624550 1.0000000 +1 0.162455 1.000000 D 4 - 1 56.088939191 0.29588869140E-01 - 2 15.751908917 0.158725714045 - 3 5.3115812367 0.379762291591 - 4 1.7737904917 0.468989591719 +1 56.088939191 0.29588869140E-01 +2 15.751908917 0.158725714045 +3 5.3115812367 0.379762291591 +4 1.7737904917 0.468989591719 D 1 - 1 0.51975583665 1.0000000 +1 0.51975583665 0.309071490776 GALLIUM S 6 - 1 87842.1262960 0.14271588798E-02 - 2 13189.4964020 0.10938894097E-01 - 3 3000.9482141 0.54308200127E-01 - 4 847.38425966 0.18951055983 - 5 276.00980642 0.38615185918 - 6 95.216672071 0.30051082719 +1 87842.126296 0.14271588798E-02 +2 13189.496402 0.10938894097E-01 +3 3000.9482141 0.54308200127E-01 +4 847.38425966 0.18951055983 +5 276.00980642 0.38615185918 +6 95.216672071 0.30051082719 S 3 - 1 184.00703968 -0.11124461963 - 2 21.827051433 0.64831322918 - 3 9.0026963761 0.44358383594 +1 184.00703968 -0.11124461963 +2 21.827051433 0.64831322918 +3 9.0026963761 0.44358383594 S 3 - 1 16.033176938 -0.23014299555 - 2 2.6707724878 0.72946861516 - 3 1.1252834170 0.46214976951 +1 16.033176938 -0.23014299555 +2 2.6707724878 0.72946861516 +3 1.1252834170 0.46214976951 S 1 - 1 0.15967608829 1.0000000 +1 0.15967608829 1.0 S 1 - 1 0.057643044753 1.0000000 +1 0.057643044753 1.0 P 5 - 1 1167.2665844 0.90974021307E-02 - 2 275.38062789 0.68456273343E-01 - 3 87.375073070 0.26922293888 - 4 31.597254670 0.53507897882 - 5 11.824122798 0.35279062760 +1 1167.2665844 0.90974021307E-02 +2 275.38062789 0.68456273343E-01 +3 87.375073070 0.26922293888 +4 31.597254670 0.53507897882 +5 11.824122798 0.35279062760 P 3 - 1 6.2881845133 0.33938244530 - 2 2.5199853240 0.56871947608 - 3 1.0169726306 0.27717694939 +1 6.2881845133 0.33938244530 +2 2.5199853240 0.56871947608 +3 1.0169726306 0.27717694939 P 1 - 1 0.24748373604 1.0000000 +1 0.24748373604 1.0000000000 P 1 - 1 0.66685294163E-01 1.0000000 +1 0.66685294163E-01 1.0000000000 D 4 - 1 65.354237674 0.27370146382E-01 - 2 18.504656747 0.15099463976 - 3 6.3179620632 0.37485328545 - 4 2.1641389426 0.47510606851 +1 65.354237674 0.27370146382E-01 +2 18.504656747 0.15099463976 +3 6.3179620632 0.37485328545 +4 2.1641389426 0.47510606851 D 1 - 1 0.66693092754 1.0000000 +1 0.66693092754 0.29843287401 D 1 - 1 0.2070000 1.0000000 +1 0.2070 1.000000 GERMANIUM S 6 - 1 93889.8366420 0.14233976060E-02 - 2 14097.4975280 0.10910795654E-01 - 3 3207.5477309 0.54183705943E-01 - 4 905.76727269 0.18922820349 - 5 295.11014693 0.38612847001 - 6 101.84713141 0.30164050736 +1 93889.836642 0.14233976060E-02 +2 14097.497528 0.10910795654E-01 +3 3207.5477309 0.54183705943E-01 +4 905.76727269 0.18922820349 +5 295.11014693 0.38612847001 +6 101.84713141 0.30164050736 S 3 - 1 196.56719662 -0.11118770940 - 2 23.405292522 0.64616007369 - 3 9.6839116702 0.44188904568 +1 196.56719662 -0.11118770940 +2 23.405292522 0.64616007369 +3 9.6839116702 0.44188904568 S 3 - 1 17.269736544 -0.23027421375 - 2 2.8964622160 0.73017169398 - 3 1.2553621412 0.46197222255 +1 17.269736544 -0.23027421375 +2 2.8964622160 0.73017169398 +3 1.2553621412 0.46197222255 S 1 - 1 0.20213081492 1.0000000 +1 0.20213081492 1.0000000000 S 1 - 1 0.73867910982E-01 1.0000000 +1 0.73867910982E-01 1.0000000000 P 5 - 1 1259.2085995 0.90115464252E-02 - 2 297.15626382 0.67986841689E-01 - 3 94.353387522 0.26853856488 - 4 34.176329677 0.53659649219 - 5 12.816139615 0.35633514961 +1 1259.2085995 0.90115464252E-02 +2 297.15626382 0.67986841689E-01 +3 94.353387522 0.26853856488 +4 34.176329677 0.53659649219 +5 12.816139615 0.35633514961 P 3 - 1 6.8471029784 0.33900693119 - 2 2.7717363939 0.56809365264 - 3 1.1458418175 0.27246539884 +1 6.8471029784 0.33900693119 +2 2.7717363939 0.56809365264 +3 1.1458418175 0.27246539884 P 1 - 1 0.30679631536 1.0000000 +1 0.30679631536 1.0000000000 P 1 - 1 0.89283644115E-01 1.0000000 +1 0.89283644115E-01 1.0000000000 D 4 - 1 74.782168177 0.25755860205E-01 - 2 21.310849759 0.14536816132 - 3 7.3464792363 0.37134209859 - 4 2.5656271395 0.48002998436 +1 74.782168177 0.25755860205E-01 +2 21.310849759 0.14536816132 +3 7.3464792363 0.37134209859 +4 2.5656271395 0.48002998436 D 1 - 1 0.81981773070 1.0000000 +1 0.81981773070 0.28978790744 D 1 - 1 0.2460000 1.0000000 +1 0.2460 1.000000 ARSENIC S 6 - 1 100146.5255400 0.14258349617E-02 - 2 15036.8617110 0.10930176963E-01 - 3 3421.2902833 0.54294174610E-01 - 4 966.16965717 0.18976078153 - 5 314.87394026 0.38775195453 - 6 108.70823790 0.30402812040 +1 100146.52554 0.14258349617E-02 +2 15036.861711 0.10930176963E-01 +3 3421.2902833 0.54294174610E-01 +4 966.16965717 0.18976078153 +5 314.87394026 0.38775195453 +6 108.70823790 0.30402812040 S 3 - 1 209.54238950 -0.11162094204 - 2 25.038221139 0.64697607762 - 3 10.390964343 0.44223608673 +1 209.54238950 -0.11162094204 +2 25.038221139 0.64697607762 +3 10.390964343 0.44223608673 S 3 - 1 18.555090093 -0.22994190569 - 2 3.1281217449 0.73319107613 - 3 1.3884885073 0.45533653943 +1 18.555090093 -0.22994190569 +2 3.1281217449 0.73319107613 +3 1.3884885073 0.45533653943 S 1 - 1 0.24714362141 1.0000000 +1 0.24714362141 1.0000000000 S 1 - 1 0.91429428670E-01 1.0000000 +1 0.91429428670E-01 1.0000000000 P 5 - 1 1355.6443507 0.89182507898E-02 - 2 319.99929270 0.67454750717E-01 - 3 101.67734092 0.26759772110 - 4 36.886323845 0.53776844520 - 5 13.861115909 0.35992570244 +1 1355.6443507 0.89182507898E-02 +2 319.99929270 0.67454750717E-01 +3 101.67734092 0.26759772110 +4 36.886323845 0.53776844520 +5 13.861115909 0.35992570244 P 3 - 1 7.4260666912 0.34036849637 - 2 3.0316247187 0.57030149334 - 3 1.2783078340 0.26606170238 +1 7.4260666912 0.34036849637 +2 3.0316247187 0.57030149334 +3 1.2783078340 0.26606170238 P 1 - 1 0.37568503356 1.0000000 +1 0.37568503356 1.0000000000 P 1 - 1 0.11394805454 1.0000000 +1 0.11394805454 1.0000000000 D 4 - 1 84.445514539 0.24518402724E-01 - 2 24.190416102 0.14107454677 - 3 8.4045015119 0.36875228915 - 4 2.9808970748 0.48409561362 +1 84.445514539 0.24518402724E-01 +2 24.190416102 0.14107454677 +3 8.4045015119 0.36875228915 +4 2.9808970748 0.48409561362 D 1 - 1 0.97909243359 1.0000000 +1 0.97909243359 0.28250268781 D 1 - 1 0.2930000 1.0000000 +1 0.2930 1.000000 SELENIUM S 6 - 1 106612.2002700 0.14274889113E-02 - 2 16007.6047010 0.10943525114E-01 - 3 3642.1699707 0.54374171596E-01 - 4 1028.5912993 0.19018092947 - 5 335.30298888 0.38913021696 - 6 115.80129154 0.30620207088 +1 106612.20027 0.14274889113E-02 +2 16007.604701 0.10943525114E-01 +3 3642.1699707 0.54374171596E-01 +4 1028.5912993 0.19018092947 +5 335.30298888 0.38913021696 +6 115.80129154 0.30620207088 S 3 - 1 222.93325020 -0.11198808009 - 2 26.726257934 0.64752124207 - 3 11.124501923 0.44241976651 +1 222.93325020 -0.11198808009 +2 26.726257934 0.64752124207 +3 11.124501923 0.44241976651 S 3 - 1 19.888520061 -0.22857227762 - 2 3.3668473803 0.73591359951 - 3 1.5249277839 0.44330199577 +1 19.888520061 -0.22857227762 +2 3.3668473803 0.73591359951 +3 1.5249277839 0.44330199577 S 1 - 1 0.29630037912 1.0000000 +1 0.29630037912 1.0000000000 S 1 - 1 0.11009288974 1.0000000 +1 0.11009288974 1.0000000000 P 5 - 1 1455.9068120 0.88203597043E-02 - 2 343.75101831 0.66875851967E-01 - 3 109.29554964 0.26640578080 - 4 39.707711022 0.53834928422 - 5 14.950185232 0.36303281993 +1 1455.9068120 0.88203597043E-02 +2 343.75101831 0.66875851967E-01 +3 109.29554964 0.26640578080 +4 39.707711022 0.53834928422 +5 14.950185232 0.36303281993 P 3 - 1 8.0208962094 0.34153807025 - 2 3.2934649756 0.57257906583 - 3 1.4058602438 0.25549813222 +1 8.0208962094 0.34153807025 +2 3.2934649756 0.57257906583 +3 1.4058602438 0.25549813222 P 1 - 1 0.45076123226 1.0000000 +1 0.45076123226 1.0000000000 P 1 - 1 0.13353413325 1.0000000 +1 0.13353413325 1.0000000000 D 4 - 1 94.494024044 0.23490101098E-01 - 2 27.188185260 0.13747735767E+00 - 3 9.5091567352 0.36649929124E+00 - 4 3.4170516853 0.48750989884E+00 +1 94.494024044 0.23490101098E-01 +2 27.188185260 0.13747735767E+00 +3 9.5091567352 0.36649929124E+00 +4 3.4170516853 0.48750989884E+00 D 1 - 1 1.1479590083 1.0000000 +1 1.1479590083 0.27657943383E+00 D 1 - 1 0.3380000 1.0000000 +1 0.3380 1.000000 BROMINE S 6 - 1 113286.3877600 0.14283037779E-02 - 2 17009.6263030 0.10950417496E-01 - 3 3870.1842567 0.54421006604E-01 - 4 1093.0357227 0.19047907695 - 5 356.39721797 0.39024642737 - 6 123.12539643 0.30814432514 +1 113286.38776 0.14283037779E-02 +2 17009.626303 0.10950417496E-01 +3 3870.1842567 0.54421006604E-01 +4 1093.0357227 0.19047907695 +5 356.39721797 0.39024642737 +6 123.12539643 0.30814432514 S 3 - 1 236.74084007 -0.11228065671 - 2 28.468661070 0.64775962312 - 3 11.883443722 0.44235575986 +1 236.74084007 -0.11228065671 +2 28.468661070 0.64775962312 +3 11.883443722 0.44235575986 S 3 - 1 21.269633312 -0.22642576323 - 2 3.6129226841 0.73823712008 - 3 1.6626648969 0.42683868694 +1 21.269633312 -0.22642576323 +2 3.6129226841 0.73823712008 +3 1.6626648969 0.42683868694 S 1 - 1 0.34823793232 1.0000000 +1 0.34823793232 1.0000000000 S 1 - 1 0.13019031394 1.0000000 +1 0.13019031394 1.0000000000 P 5 - 1 1560.2801881 0.87166669072E-02 - 2 368.47859205 0.66243637420E-01 - 3 117.22978849 0.26495610385 - 4 42.648909248 0.53839160587 - 5 16.087225096 0.36579387888 +1 1560.2801881 0.87166669072E-02 +2 368.47859205 0.66243637420E-01 +3 117.22978849 0.26495610385 +4 42.648909248 0.53839160587 +5 16.087225096 0.36579387888 P 3 - 1 8.6352810058 0.34248787366 - 2 3.5613665502 0.57500678213 - 3 1.5292626609 0.24330394172 +1 8.6352810058 0.34248787366 +2 3.5613665502 0.57500678213 +3 1.5292626609 0.24330394172 P 1 - 1 0.53064294848 1.0000000 +1 0.53064294848 1.0000000000 P 1 - 1 0.15702758965 1.0000000 +1 0.15702758965 1.0000000000 D 4 - 1 104.85518642 0.22650147581E-01 - 2 30.281143688 0.13455483230 - 3 10.651394267 0.36474454537 - 4 3.8699456233 0.49044587056 +1 104.85518642 0.22650147581E-01 +2 30.281143688 0.13455483230 +3 10.651394267 0.36474454537 +4 3.8699456233 0.49044587056 D 1 - 1 1.3240876762 1.0000000 +1 1.3240876762 0.27137289040 D 1 - 1 0.3890000 1.0000000 +1 0.3890 1.000000 KRYPTON S 6 - 1 120165.6487500 0.0014294234496 - 2 18042.5001690 0.0109595970200 - 3 4105.1800388 0.0544796474700 - 4 1159.4447248 0.19081239122 - 5 378.13810346 0.39140445949 - 6 130.67610045 0.31007346689 +1 120165.64875 0.0014294234496 +2 18042.500169 0.0109595970200 +3 4105.1800388 0.0544796474700 +4 1159.4447248 0.19081239122 +5 378.13810346 0.39140445949 +6 130.67610045 0.31007346689 S 3 - 1 250.96373353 -0.11258604011 - 2 30.265930380 0.64816322524 - 3 12.668110757 0.44240238994 +1 250.96373353 -0.11258604011 +2 30.265930380 0.64816322524 +3 12.668110757 0.44240238994 S 3 - 1 22.697940101 -0.22391964908 - 2 3.8673017398 0.74060953026 - 3 1.8013706671 0.40803658445 +1 22.697940101 -0.22391964908 +2 3.8673017398 0.74060953026 +3 1.8013706671 0.40803658445 S 1 - 1 0.40308639136 1.0000000 +1 0.40308639136 1.0 S 1 - 1 0.15170527749 1.0000000 +1 0.15170527749 1.0 P 5 - 1 1668.5736623 0.86215009803E-02 - 2 394.13862798 0.65665506884E-01 - 3 125.46644854 0.26366576697 - 4 45.704992729 0.53867658574 - 5 17.270133229 0.36865167502 +1 1668.5736623 0.86215009803E-02 +2 394.13862798 0.65665506884E-01 +3 125.46644854 0.26366576697 +4 45.704992729 0.53867658574 +5 17.270133229 0.36865167502 P 3 - 1 9.2699487770 0.34346189015 - 2 3.8364617719 0.57784776196 - 3 1.6467163312 0.23075615197 +1 9.2699487770 0.34346189015 +2 3.8364617719 0.57784776196 +3 1.6467163312 0.23075615197 P 1 - 1 0.61479686489 1.0000000 +1 0.61479686489 1.0 P 1 - 1 0.18319467414 1.0000000 +1 0.18319467414 1.0 D 4 - 1 115.55868603 0.21945485333E-01 - 2 33.477985864 0.13211212879 - 3 11.834450207 0.36333306964 - 4 4.3408254894 0.49300484446 +1 115.55868603 0.21945485333E-01 +2 33.477985864 0.13211212879 +3 11.834450207 0.36333306964 +4 4.3408254894 0.49300484446 D 1 - 1 1.5079273157 1.0000000 +1 1.5079273157 0.26676858913 D 1 - 1 0.4430000 1.0000000 - - +1 0.4430 1.000000 +$END \ No newline at end of file diff --git a/data/basis/pvtz_gamess b/data/basis/pvtz_gamess deleted file mode 100644 index 1550c14c..00000000 --- a/data/basis/pvtz_gamess +++ /dev/null @@ -1,515 +0,0 @@ -HYDROGEN -S 3 - 1 33.6400000 0.0253740 - 2 5.0580000 0.1896840 - 3 1.1470000 0.8529330 -S 1 - 1 0.3211000 1.0000000 -S 1 - 1 0.1013000 1.0000000 -P 1 - 1 1.0000000 1.0000000 - -BERYLLIUM -S 6 - 1 3630.0000000 0.0008390 - 2 532.3000000 0.0067350 - 3 117.8000000 0.0357260 - 4 32.6600000 0.1386350 - 5 10.4800000 0.3853990 - 6 3.6680000 0.5476880 -S 2 - 1 3.6680000 0.2134060 - 2 1.3540000 0.8146920 -S 1 - 1 0.3890000 1.0000000 -S 1 - 1 0.1502000 1.0000000 -S 1 - 1 0.0524100 1.0000000 -P 3 - 1 3.2020000 0.0529120 - 2 0.6923000 0.2676590 - 3 0.2016000 0.7920850 -P 1 - 1 0.1183000 1.0000000 -P 1 - 1 0.0694000 1.0000000 -D 1 - 1 0.3200000 1.0000000 - -BORON -S 6 - 1 6250.0000000 0.0007980 - 2 916.1000000 0.0064100 - 3 202.2000000 0.0342990 - 4 55.8300000 0.1354870 - 5 17.8600000 0.3885320 - 6 6.2530000 0.5477580 -S 2 - 1 6.2530000 0.2326430 - 2 2.3120000 0.7972190 -S 1 - 1 0.6824000 1.0000000 -S 1 - 1 0.2604000 1.0000000 -S 1 - 1 0.0894000 1.0000000 -P 4 - 1 15.4600000 0.0168220 - 2 3.4830000 0.1008780 - 3 1.0660000 0.3368950 - 4 0.3928000 0.6723170 -P 1 - 1 0.1503000 1.0000000 -P 1 - 1 0.0572200 1.0000000 -D 1 - 1 0.5000000 1.0000000 - -CARBON -S 6 - 1 9471.0000000 0.0007760 - 2 1398.0000000 0.0062180 - 3 307.5000000 0.0335750 - 4 84.5400000 0.1342780 - 5 26.9100000 0.3936680 - 6 9.4090000 0.5441690 -S 2 - 1 9.4090000 0.2480750 - 2 3.5000000 0.7828440 -S 1 - 1 1.0680000 1.0000000 -S 1 - 1 0.4002000 1.0000000 -S 1 - 1 0.1351000 1.0000000 -P 4 - 1 25.3700000 0.0162950 - 2 5.7760000 0.1020980 - 3 1.7870000 0.3402280 - 4 0.6577000 0.6682690 -P 1 - 1 0.2480000 1.0000000 -P 1 - 1 0.0910600 1.0000000 -D 1 - 1 0.7200000 1.0000000 - -NITROGEN -S 6 - 1 13520.0000000 0.0007600 - 2 1999.0000000 0.0060760 - 3 440.0000000 0.0328470 - 4 120.9000000 0.1323960 - 5 38.4700000 0.3932610 - 6 13.4600000 0.5463390 -S 2 - 1 13.4600000 0.2520360 - 2 4.9930000 0.7793850 -S 1 - 1 1.5690000 1.0000000 -S 1 - 1 0.5800000 1.0000000 -S 1 - 1 0.1923000 1.0000000 -P 4 - 1 35.9100000 0.0169160 - 2 8.4800000 0.1022000 - 3 2.7060000 0.3381340 - 4 0.9921000 0.6692810 -P 1 - 1 0.3727000 1.0000000 -P 1 - 1 0.1346000 1.0000000 -D 1 - 1 0.9800000 1.0000000 - -OXYGEN -S 6 - 1 18050.0000000 0.0007570 - 2 2660.0000000 0.0060660 - 3 585.7000000 0.0327820 - 4 160.9000000 0.1326090 - 5 51.1600000 0.3968390 - 6 17.9000000 0.5425720 -S 2 - 1 17.9000000 0.2624900 - 2 6.6390000 0.7698280 -S 1 - 1 2.0770000 1.0000000 -S 1 - 1 0.7736000 1.0000000 -S 1 - 1 0.2558000 1.0000000 -P 4 - 1 49.8300000 0.0163580 - 2 11.4900000 0.1064530 - 3 3.6090000 0.3493020 - 4 1.3210000 0.6571830 -P 1 - 1 0.4821000 1.0000000 -P 1 - 1 0.1651000 1.0000000 -D 1 - 1 1.2800000 1.0000000 - -FLUORINE -S 6 - 1 23340.0000000 0.0007570 - 2 3431.0000000 0.0060810 - 3 757.7000000 0.0326360 - 4 209.2000000 0.1317040 - 5 66.7300000 0.3962400 - 6 23.3700000 0.5436720 -S 2 - 1 23.3700000 0.2648930 - 2 8.6240000 0.7679250 -S 1 - 1 2.6920000 1.0000000 -S 1 - 1 1.0090000 1.0000000 -S 1 - 1 0.3312000 1.0000000 -P 4 - 1 65.6600000 0.0160370 - 2 15.2200000 0.1056970 - 3 4.7880000 0.3502270 - 4 1.7320000 0.6581950 -P 1 - 1 0.6206000 1.0000000 -P 1 - 1 0.2070000 1.0000000 -D 1 - 1 1.6200000 1.0000000 - -NEON -S 6 - 1 28660.0000000 0.0007670 - 2 4263.0000000 0.0060680 - 3 946.8000000 0.0324740 - 4 261.5000000 0.1314680 - 5 83.3400000 0.3977230 - 6 29.1700000 0.5424910 -S 2 - 1 29.1700000 0.2690650 - 2 10.7600000 0.7641210 -S 1 - 1 3.3430000 1.0000000 -S 1 - 1 1.2410000 1.0000000 -S 1 - 1 0.4063000 1.0000000 -P 4 - 1 84.8400000 0.0155500 - 2 19.7100000 0.1030110 - 3 6.2190000 0.3492150 - 4 2.2110000 0.6628390 -P 1 - 1 0.7853000 1.0000000 -P 1 - 1 0.2566000 1.0000000 -D 1 - 1 2.0000000 1.0000000 - -SODIUM -S 6 - 1 36166.4000000 0.0010320 - 2 5372.5800000 0.0080710 - 3 1213.2100000 0.0421290 - 4 339.6200000 0.1697890 - 5 109.5500000 0.5146210 - 6 38.7770000 0.3798170 -S 3 - 1 38.7770000 0.3747620 - 2 14.5760000 0.5757690 - 3 5.2699000 0.1129330 -S 1 - 1 1.8278000 1.0000000 -S 1 - 1 0.6199000 1.0000000 -S 1 - 1 0.0572000 1.0000000 -S 1 - 1 0.0240000 1.0000000 -P 4 - 1 144.6450000 0.0114850 - 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5 142.9406000 0.0053920 - 6 39.6722000 -0.1949650 - 7 28.0878000 0.5617880 - 8 13.0569000 -0.9994500 - 9 3.3514000 0.9711050 - 10 1.7247000 0.4189160 - 11 0.6427000 0.0229720 - 12 0.2828000 0.0008400 - 13 0.0519000 -0.0002930 - 14 0.0217000 -0.0006350 -S 14 - 1 67945.5900000 -0.0000080 - 2 9404.4083000 -0.0000720 - 3 2084.3177000 -0.0003180 - 4 586.9895000 -0.0010970 - 5 142.9406000 -0.0022560 - 6 39.6722000 0.0783410 - 7 28.0878000 -0.2437290 - 8 13.0569000 0.4929050 - 9 3.3514000 -0.7059870 - 10 1.7247000 -0.4516420 - 11 0.6427000 0.7829710 - 12 0.2828000 0.5141780 - 13 0.0519000 0.1273200 - 14 0.0217000 0.0525750 -S 14 - 1 67945.5900000 0.0000040 - 2 9404.4083000 0.0000330 - 3 2084.3177000 0.0001430 - 4 586.9895000 0.0005060 - 5 142.9406000 0.0009870 - 6 39.6722000 -0.0342250 - 7 28.0878000 0.1076980 - 8 13.0569000 -0.2212240 - 9 3.3514000 0.3289120 - 10 1.7247000 0.2341530 - 11 0.6427000 -0.4865970 - 12 0.2828000 -0.4587730 - 13 0.0519000 0.7874050 - 14 0.0217000 0.3915290 -S 14 - 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11 0.6427000 -6.8057790 - 12 0.2828000 3.8581660 - 13 0.0519000 -1.6132130 - 14 0.0217000 0.9223360 -P 13 - 1 4017.4813000 0.0000160 - 2 1360.6192000 0.0000630 - 3 507.1508000 0.0003630 - 4 159.6952000 0.0019690 - 5 27.6306000 0.0424400 - 6 19.6040000 0.0459530 - 7 13.9096000 -0.3180250 - 8 4.9395000 0.4731850 - 9 2.5449000 0.5820490 - 10 1.1810000 0.1352990 - 11 0.5552000 0.0027060 - 12 0.2395000 0.0041360 - 13 0.0800000 -0.0002250 -P 13 - 1 4017.4813000 -0.0000090 - 2 1360.6192000 -0.0000260 - 3 507.1508000 -0.0001940 - 4 159.6952000 -0.0009180 - 5 27.6306000 -0.0288280 - 6 19.6040000 0.0140620 - 7 13.9096000 0.1123570 - 8 4.9395000 -0.2608020 - 9 2.5449000 -0.3527510 - 10 1.1810000 0.1122630 - 11 0.5552000 0.6324910 - 12 0.2395000 0.4126050 - 13 0.0800000 0.0345900 -P 13 - 1 4017.4813000 0.0000090 - 2 1360.6192000 0.0000120 - 3 507.1508000 0.0002000 - 4 159.6952000 0.0006880 - 5 27.6306000 0.0319410 - 6 19.6040000 -0.0359410 - 7 13.9096000 -0.0733430 - 8 4.9395000 0.2210200 - 9 2.5449000 0.3841870 - 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10 1.1810000 -6.8957140 - 11 0.5552000 4.6628570 - 12 0.2395000 -2.0302480 - 13 0.0800000 0.5135700 -D 10 - 1 350.9612000 0.0002820 - 2 105.9621000 0.0022220 - 3 38.4704000 0.0110160 - 4 15.4826000 -0.0318040 - 5 7.4260000 0.2239940 - 6 3.9996000 0.4368740 - 7 2.0642000 0.3613390 - 8 0.9898000 0.1186050 - 9 0.3370000 0.0070800 - 10 0.1051000 -0.0003700 -D 10 - 1 350.9612000 -0.0000940 - 2 105.9621000 -0.0006930 - 3 38.4704000 -0.0035860 - 4 15.4826000 0.0103210 - 5 7.4260000 -0.0853640 - 6 3.9996000 -0.1221060 - 7 2.0642000 -0.1368840 - 8 0.9898000 0.2244710 - 9 0.3370000 0.5828830 - 10 0.1051000 0.4345940 -D 10 - 1 350.9612000 0.0002150 - 2 105.9621000 0.0004910 - 3 38.4704000 0.0079780 - 4 15.4826000 -0.0291080 - 5 7.4260000 0.1698310 - 6 3.9996000 0.0894460 - 7 2.0642000 0.4751550 - 8 0.9898000 -0.9792750 - 9 0.3370000 -0.2069340 - 10 0.1051000 0.8175380 -D 10 - 1 350.9612000 -0.0000220 - 2 105.9621000 0.0029940 - 3 38.4704000 0.0005130 - 4 15.4826000 0.0056230 - 5 7.4260000 0.0846610 - 6 3.9996000 0.6144460 - 7 2.0642000 -0.2502830 - 8 0.9898000 -1.1158970 - 9 0.3370000 1.4187420 - 10 0.1051000 -0.8272840 -D 10 - 1 350.9612000 0.0004460 - 2 105.9621000 -0.0085820 - 3 38.4704000 0.0119600 - 4 15.4826000 -0.0527490 - 5 7.4260000 -0.1189910 - 6 3.9996000 -1.7885400 - 7 2.0642000 3.5514480 - 8 0.9898000 -2.5817340 - 9 0.3370000 1.0863210 - 10 0.1051000 -0.4214550 -F 8 - 1 126.0845000 0.0021720 - 2 45.1679000 0.0235850 - 3 20.1700000 0.0941420 - 4 9.0999000 0.2174560 - 5 4.1085000 0.3396120 - 6 1.7914000 0.3686400 - 7 0.7258000 0.2714700 - 8 0.2562000 0.1177390 -F 8 - 1 126.0845000 -0.0022040 - 2 45.1679000 -0.0228880 - 3 20.1700000 -0.0946210 - 4 9.0999000 -0.2095850 - 5 4.1085000 -0.3048470 - 6 1.7914000 -0.0995620 - 7 0.7258000 0.5171780 - 8 0.2562000 0.5121860 -F 8 - 1 126.0845000 0.0026730 - 2 45.1679000 0.0178670 - 3 20.1700000 0.1031280 - 4 9.0999000 0.1563760 - 5 4.1085000 0.3591870 - 6 1.7914000 -0.3535270 - 7 0.7258000 -0.7109890 - 8 0.2562000 0.9687880 -F 8 - 1 126.0845000 -0.0040110 - 2 45.1679000 -0.0427220 - 3 20.1700000 -0.1751090 - 4 9.0999000 -0.3837840 - 5 4.1085000 -0.2352520 - 6 1.7914000 1.3989430 - 7 0.7258000 -1.3429490 - 8 0.2562000 0.6106830 -G 6 - 1 20.1700000 0.0103580 - 2 9.0999000 0.0586190 - 3 4.1085000 0.1144350 - 4 1.7914000 0.4114890 - 5 0.7258000 0.5740580 - 6 0.2562000 0.1132610 -G 6 - 1 20.1700000 0.0468870 - 2 9.0999000 0.1546780 - 3 4.1085000 0.4354660 - 4 1.7914000 0.4824620 - 5 0.7258000 -0.6321660 - 6 0.2562000 -0.2400850 -G 6 - 1 20.1700000 0.0645490 - 2 9.0999000 0.1125920 - 3 4.1085000 0.5877540 - 4 1.7914000 -0.5243990 - 5 0.7258000 -0.3073030 - 6 0.2562000 0.8744020 - -PROMETHIUM -S 14 - 1 69642.7150000 0.0000290 - 2 10512.9760000 0.0002170 - 3 2302.5578000 0.0011360 - 4 604.1762000 0.0036880 - 5 155.7623000 0.0077630 - 6 43.0852000 -0.1334070 - 7 27.8744000 0.5205100 - 8 13.7395000 -1.0131880 - 9 3.4869000 0.9769750 - 10 1.7860000 0.4107220 - 11 0.6659000 0.0216300 - 12 0.2919000 0.0007860 - 13 0.0530000 -0.0003090 - 14 0.0221000 -0.0006010 -S 14 - 1 69642.7150000 -0.0000170 - 2 10512.9760000 -0.0001370 - 3 2302.5578000 -0.0006770 - 4 604.1762000 -0.0024110 - 5 155.7623000 -0.0039500 - 6 43.0852000 0.0518690 - 7 27.8744000 -0.2252480 - 8 13.7395000 0.4953380 - 9 3.4869000 -0.7116640 - 10 1.7860000 -0.4309870 - 11 0.6659000 0.7785110 - 12 0.2919000 0.5046280 - 13 0.0530000 0.1346470 - 14 0.0221000 0.0574640 -S 14 - 1 69642.7150000 0.0000080 - 2 10512.9760000 0.0000640 - 3 2302.5578000 0.0003170 - 4 604.1762000 0.0011400 - 5 155.7623000 0.0018170 - 6 43.0852000 -0.0230290 - 7 27.8744000 0.1015650 - 8 13.7395000 -0.2265380 - 9 3.4869000 0.3377350 - 10 1.7860000 0.2267710 - 11 0.6659000 -0.4870950 - 12 0.2919000 -0.4579200 - 13 0.0530000 0.7789340 - 14 0.0221000 0.3947140 -S 14 - 1 69642.7150000 -0.0000240 - 2 10512.9760000 -0.0001890 - 3 2302.5578000 -0.0009540 - 4 604.1762000 -0.0033250 - 5 155.7623000 -0.0057190 - 6 43.0852000 0.0651260 - 7 27.8744000 -0.2817660 - 8 13.7395000 0.6448530 - 9 3.4869000 -1.4117290 - 10 1.7860000 0.1761900 - 11 0.6659000 2.5138710 - 12 0.2919000 -2.0377200 - 13 0.0530000 -0.5575340 - 14 0.0221000 0.9619060 -S 14 - 1 69642.7150000 -0.0000310 - 2 10512.9760000 -0.0002310 - 3 2302.5578000 -0.0012260 - 4 604.1762000 -0.0039640 - 5 155.7623000 -0.0081160 - 6 43.0852000 0.0862020 - 7 27.8744000 -0.3473240 - 8 13.7395000 0.7919980 - 9 3.4869000 -2.4264720 - 10 1.7860000 2.2275410 - 11 0.6659000 0.6235690 - 12 0.2919000 -1.9000400 - 13 0.0530000 2.5582270 - 14 0.0221000 -1.9614470 -S 14 - 1 69642.7150000 -0.0000650 - 2 10512.9760000 -0.0005830 - 3 2302.5578000 -0.0023790 - 4 604.1762000 -0.0111480 - 5 155.7623000 -0.0063010 - 6 43.0852000 -0.0045160 - 7 27.8744000 -0.3111390 - 8 13.7395000 1.2305340 - 9 3.4869000 -5.7470400 - 10 1.7860000 8.3953400 - 11 0.6659000 -6.7532320 - 12 0.2919000 3.8488160 - 13 0.0530000 -1.6301580 - 14 0.0221000 0.9393110 -P 13 - 1 4008.9171000 0.0000210 - 2 1250.0432000 0.0001030 - 3 457.0766000 0.0005350 - 4 151.2780000 0.0025510 - 5 28.1906000 0.0527300 - 6 20.0127000 0.0147250 - 7 14.2233000 -0.2916770 - 8 5.1620000 0.4816700 - 9 2.6424000 0.5782740 - 10 1.2172000 0.1303590 - 11 0.5691000 0.0020490 - 12 0.2444000 0.0039610 - 13 0.0800000 -0.0002400 -P 13 - 1 4008.9171000 -0.0000110 - 2 1250.0432000 -0.0000460 - 3 457.0766000 -0.0002800 - 4 151.2780000 -0.0012130 - 5 28.1906000 -0.0338250 - 6 20.0127000 0.0299230 - 7 14.2233000 0.0979470 - 8 5.1620000 -0.2656980 - 9 2.6424000 -0.3469060 - 10 1.2172000 0.1280300 - 11 0.5691000 0.6317760 - 12 0.2444000 0.4030120 - 13 0.0800000 0.0324430 -P 13 - 1 4008.9171000 0.0000120 - 2 1250.0432000 0.0000300 - 3 457.0766000 0.0002860 - 4 151.2780000 0.0009570 - 5 28.1906000 0.0371160 - 6 20.0127000 -0.0508680 - 7 14.2233000 -0.0623970 - 8 5.1620000 0.2342090 - 9 2.6424000 0.3806480 - 10 1.2172000 -0.4648550 - 11 0.5691000 -0.6250990 - 12 0.2444000 0.3971750 - 13 0.0800000 0.7902780 -P 13 - 1 4008.9171000 0.0000190 - 2 1250.0432000 0.0000500 - 3 457.0766000 0.0004650 - 4 151.2780000 0.0015730 - 5 28.1906000 0.0634280 - 6 20.0127000 -0.0975760 - 7 14.2233000 -0.0855300 - 8 5.1620000 0.4483520 - 9 2.6424000 0.5218890 - 10 1.2172000 -1.2542400 - 11 0.5691000 -0.2990360 - 12 0.2444000 1.6882440 - 13 0.0800000 -1.1838290 -P 13 - 1 4008.9171000 0.0000210 - 2 1250.0432000 0.0002090 - 3 457.0766000 0.0005890 - 4 151.2780000 0.0044340 - 5 28.1906000 0.0907240 - 6 20.0127000 -0.1108750 - 7 14.2233000 -0.2479470 - 8 5.1620000 1.5189780 - 9 2.6424000 -0.5840130 - 10 1.2172000 -2.4870040 - 11 0.5691000 3.8179220 - 12 0.2444000 -2.5345370 - 13 0.0800000 0.8309120 -P 13 - 1 4008.9171000 -0.0000160 - 2 1250.0432000 -0.0004500 - 3 457.0766000 -0.0005880 - 4 151.2780000 -0.0084710 - 5 28.1906000 -0.1342080 - 6 20.0127000 0.2114810 - 7 14.2233000 0.3544310 - 8 5.1620000 -3.8975210 - 9 2.6424000 6.8542090 - 10 1.2172000 -6.6828010 - 11 0.5691000 4.6085350 - 12 0.2444000 -2.0341200 - 13 0.0800000 0.5173130 -D 10 - 1 341.8060000 0.0004350 - 2 102.9418000 0.0034200 - 3 38.2234000 0.0149910 - 4 16.1246000 -0.0114130 - 5 7.4243000 0.2427630 - 6 4.0177000 0.4313090 - 7 2.0884000 0.3440080 - 8 1.0041000 0.1102010 - 9 0.3437000 0.0064210 - 10 0.1072000 -0.0003050 -D 10 - 1 341.8060000 -0.0001470 - 2 102.9418000 -0.0011130 - 3 38.2234000 -0.0050120 - 4 16.1246000 0.0036360 - 5 7.4243000 -0.0946810 - 6 4.0177000 -0.1213600 - 7 2.0884000 -0.1289610 - 8 1.0041000 0.2460810 - 9 0.3437000 0.5815680 - 10 0.1072000 0.4188970 -D 10 - 1 341.8060000 0.0002840 - 2 102.9418000 0.0011430 - 3 38.2234000 0.0098390 - 4 16.1246000 -0.0167840 - 5 7.4243000 0.1769070 - 6 4.0177000 0.1041350 - 7 2.0884000 0.4254130 - 8 1.0041000 -0.9916880 - 9 0.3437000 -0.1479320 - 10 0.1072000 0.8007190 -D 10 - 1 341.8060000 0.0000490 - 2 102.9418000 0.0043740 - 3 38.2234000 0.0017270 - 4 16.1246000 0.0244140 - 5 7.4243000 0.1057850 - 6 4.0177000 0.6623530 - 7 2.0884000 -0.4638260 - 8 1.0041000 -0.9312960 - 9 0.3437000 1.3695360 - 10 0.1072000 -0.8297020 -D 10 - 1 341.8060000 0.0001140 - 2 102.9418000 -0.0097680 - 3 38.2234000 0.0039980 - 4 16.1246000 -0.0609210 - 5 7.4243000 -0.3152760 - 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6 4.1175000 0.6299420 - 7 2.0783000 -1.0421770 - 8 0.9888000 -0.2340690 - 9 0.3389000 1.0962500 - 10 0.1037000 -0.7925630 -D 10 - 1 406.0994000 0.0006440 - 2 122.4205000 0.0092960 - 3 46.3679000 0.0199730 - 4 20.7289000 0.0634550 - 5 7.9773000 0.7609020 - 6 4.1175000 0.0572570 - 7 2.0783000 -2.0185230 - 8 0.9888000 2.1914580 - 9 0.3389000 -1.2621710 - 10 0.1037000 0.5766710 -F 8 - 1 128.7052000 0.0039700 - 2 46.5647000 0.0387350 - 3 20.8882000 0.1339580 - 4 9.5233000 0.2628350 - 5 4.3476000 0.3539110 - 6 1.9241000 0.3360520 - 7 0.7926000 0.2199860 - 8 0.2855000 0.0837850 -F 8 - 1 128.7052000 -0.0037030 - 2 46.5647000 -0.0352980 - 3 20.8882000 -0.1246140 - 4 9.5233000 -0.2355010 - 5 4.3476000 -0.2606830 - 6 1.9241000 0.0412930 - 7 0.7926000 0.5040080 - 8 0.2855000 0.4880950 -F 8 - 1 128.7052000 0.0058960 - 2 46.5647000 0.0525380 - 3 20.8882000 0.1961970 - 4 9.5233000 0.3038380 - 5 4.3476000 0.1588730 - 6 1.9241000 -0.6351040 - 7 0.7926000 -0.2849030 - 8 0.2855000 0.7949870 -F 8 - 1 128.7052000 0.0061710 - 2 46.5647000 0.0751130 - 3 20.8882000 0.2211160 - 4 9.5233000 0.4520930 - 5 4.3476000 -0.4316190 - 6 1.9241000 -0.7417450 - 7 0.7926000 1.2911500 - 8 0.2855000 -0.8001030 -G 6 - 1 20.8882000 0.0270730 - 2 9.5233000 0.0941740 - 3 4.3476000 0.2052010 - 4 1.9241000 0.4039790 - 5 0.7926000 0.3516290 - 6 0.2855000 0.0594260 -G 6 - 1 20.8882000 -0.0880530 - 2 9.5233000 -0.2352350 - 3 4.3476000 -0.4922730 - 4 1.9241000 -0.0715270 - 5 0.7926000 0.6058780 - 6 0.2855000 0.1448310 -G 6 - 1 20.8882000 0.1364980 - 2 9.5233000 0.3416300 - 3 4.3476000 0.3041920 - 4 1.9241000 -0.8611830 - 5 0.7926000 0.3030500 - 6 0.2855000 0.5155120 - -TERBIUM -S 14 - 1 72672.9820000 0.0001450 - 2 10989.4670000 0.0010810 - 3 2527.1175000 0.0050610 - 4 721.0102000 0.0147270 - 5 226.9182000 0.0220290 - 6 46.0846000 -0.1153220 - 7 30.5157000 0.5425960 - 8 15.7632000 -1.0490510 - 9 4.0394000 0.9584310 - 10 2.0660000 0.4328290 - 11 0.7496000 0.0226550 - 12 0.3239000 -0.0004490 - 13 0.0561000 -0.0000560 - 14 0.0231000 -0.0005270 -S 14 - 1 72672.9820000 -0.0003210 - 2 10989.4670000 -0.0024070 - 3 2527.1175000 -0.0111880 - 4 721.0102000 -0.0331320 - 5 226.9182000 -0.0478520 - 6 46.0846000 -0.0007160 - 7 30.5157000 -0.1733290 - 8 15.7632000 0.4465940 - 9 4.0394000 -0.6401990 - 10 2.0660000 -0.3938350 - 11 0.7496000 0.6940120 - 12 0.3239000 0.4558180 - 13 0.0561000 0.2215440 - 14 0.0231000 0.1011170 -S 14 - 1 72672.9820000 0.0003660 - 2 10989.4670000 0.0027420 - 3 2527.1175000 0.0127460 - 4 721.0102000 0.0377510 - 5 226.9182000 0.0545400 - 6 46.0846000 0.0292030 - 7 30.5157000 0.0711330 - 8 15.7632000 -0.2474810 - 9 4.0394000 0.3993970 - 10 2.0660000 0.2418920 - 11 0.7496000 -0.5410730 - 12 0.3239000 -0.4838130 - 13 0.0561000 0.7475220 - 14 0.0231000 0.3792560 -S 14 - 1 72672.9820000 0.0021270 - 2 10989.4670000 0.0159350 - 3 2527.1175000 0.0740630 - 4 721.0102000 0.2196180 - 5 226.9182000 0.3165780 - 6 46.0846000 0.2983340 - 7 30.5157000 -0.1295260 - 8 15.7632000 -0.3725340 - 9 4.0394000 1.5719700 - 10 2.0660000 -1.0345120 - 11 0.7496000 -1.3427930 - 12 0.3239000 1.5409770 - 13 0.0561000 0.0660060 - 14 0.0231000 -0.4631400 -S 14 - 1 72672.9820000 0.0020050 - 2 10989.4670000 0.0150300 - 3 2527.1175000 0.0698400 - 4 721.0102000 0.2073000 - 5 226.9182000 0.2982920 - 6 46.0846000 0.3602530 - 7 30.5157000 -0.4712170 - 8 15.7632000 0.3969120 - 9 4.0394000 0.0723270 - 10 2.0660000 -1.1069250 - 11 0.7496000 1.7413630 - 12 0.3239000 -0.6937480 - 13 0.0561000 -1.3284410 - 14 0.0231000 1.3420150 -S 14 - 1 72672.9820000 0.0012280 - 2 10989.4670000 0.0092480 - 3 2527.1175000 0.0426920 - 4 721.0102000 0.1282440 - 5 226.9182000 0.1797830 - 6 46.0846000 0.3292970 - 7 30.5157000 -0.6386990 - 8 15.7632000 0.8510520 - 9 4.0394000 -1.4259770 - 10 2.0660000 0.4101510 - 11 0.7496000 2.2143740 - 12 0.3239000 -2.5938200 - 13 0.0561000 2.3694160 - 14 0.0231000 -1.7285440 -P 13 - 1 4392.6675000 0.0000700 - 2 1041.2891000 0.0005860 - 3 334.5007000 0.0027880 - 4 120.9811000 0.0087100 - 5 32.2707000 0.0659420 - 6 22.8378000 -0.0222870 - 7 16.2183000 -0.2129080 - 8 5.7987000 0.5344650 - 9 2.8898000 0.5367040 - 10 1.2536000 0.0970460 - 11 0.5914000 -0.0027170 - 12 0.2560000 0.0035980 - 13 0.0800000 -0.0003720 -P 13 - 1 4392.6675000 -0.0000380 - 2 1041.2891000 -0.0002990 - 3 334.5007000 -0.0015010 - 4 120.9811000 -0.0044460 - 5 32.2707000 -0.0441460 - 6 22.8378000 0.0568360 - 7 16.2183000 0.0511720 - 8 5.7987000 -0.3080740 - 9 2.8898000 -0.2895270 - 10 1.2536000 0.2288260 - 11 0.5914000 0.6116550 - 12 0.2560000 0.3401130 - 13 0.0800000 0.0228290 -P 13 - 1 4392.6675000 0.0000400 - 2 1041.2891000 0.0003060 - 3 334.5007000 0.0016090 - 4 120.9811000 0.0045440 - 5 32.2707000 0.0513650 - 6 22.8378000 -0.0811300 - 7 16.2183000 -0.0260620 - 8 5.7987000 0.3360430 - 9 2.8898000 0.2851760 - 10 1.2536000 -0.6739900 - 11 0.5914000 -0.4442080 - 12 0.2560000 0.5718440 - 13 0.0800000 0.6353880 -P 13 - 1 4392.6675000 -0.0000630 - 2 1041.2891000 -0.0004990 - 3 334.5007000 -0.0025440 - 4 120.9811000 -0.0074720 - 5 32.2707000 -0.0829440 - 6 22.8378000 0.1453430 - 7 16.2183000 0.0141080 - 8 5.7987000 -0.6234970 - 9 2.8898000 -0.1434860 - 10 1.2536000 1.3677950 - 11 0.5914000 -0.4261450 - 12 0.2560000 -1.1275610 - 13 0.0800000 1.0986440 -P 13 - 1 4392.6675000 0.0001200 - 2 1041.2891000 0.0011250 - 3 334.5007000 0.0048470 - 4 120.9811000 0.0173150 - 5 32.2707000 0.1469640 - 6 22.8378000 -0.2868470 - 7 16.2183000 0.0167720 - 8 5.7987000 1.7186420 - 9 2.8898000 -1.6993080 - 10 1.2536000 -0.8951800 - 11 0.5914000 2.8110240 - 12 0.2560000 -2.2935510 - 13 0.0800000 0.8495880 -P 13 - 1 4392.6675000 0.0002440 - 2 1041.2891000 0.0011850 - 3 334.5007000 0.0102100 - 4 120.9811000 0.0158880 - 5 32.2707000 0.5400430 - 6 22.8378000 -1.4963370 - 7 16.2183000 1.1918330 - 8 5.7987000 2.0202460 - 9 2.8898000 -4.7113310 - 10 1.2536000 5.7587900 - 11 0.5914000 -4.8021560 - 12 0.2560000 2.3422940 - 13 0.0800000 -0.6233850 -D 10 - 1 410.8307000 0.0008490 - 2 123.8355000 0.0069370 - 3 47.0131000 0.0285330 - 4 20.2989000 0.0503420 - 5 8.0138000 0.3016330 - 6 4.0855000 0.4481780 - 7 2.0516000 0.2768340 - 8 0.9838000 0.0685190 - 9 0.3420000 0.0037560 - 10 0.1058000 -0.0000620 -D 10 - 1 410.8307000 -0.0002760 - 2 123.8355000 -0.0023150 - 3 47.0131000 -0.0093090 - 4 20.2989000 -0.0175340 - 5 8.0138000 -0.1114660 - 6 4.0855000 -0.1235010 - 7 2.0516000 -0.0603130 - 8 0.9838000 0.2892460 - 9 0.3420000 0.5551160 - 10 0.1058000 0.3977340 -D 10 - 1 410.8307000 -0.0004770 - 2 123.8355000 -0.0039060 - 3 47.0131000 -0.0159980 - 4 20.2989000 -0.0289740 - 5 8.0138000 -0.2029430 - 6 4.0855000 -0.2102950 - 7 2.0516000 -0.1103370 - 8 0.9838000 0.9731040 - 9 0.3420000 -0.0961560 - 10 0.1058000 -0.6748760 -D 10 - 1 410.8307000 0.0004910 - 2 123.8355000 0.0087320 - 3 47.0131000 0.0158020 - 4 20.2989000 0.0810010 - 5 8.0138000 0.3221890 - 6 4.0855000 0.5449270 - 7 2.0516000 -1.2156760 - 8 0.9838000 0.0463400 - 9 0.3420000 0.9735970 - 10 0.1058000 -0.7740130 -D 10 - 1 410.8307000 0.0009260 - 2 123.8355000 0.0107050 - 3 47.0131000 0.0285500 - 4 20.2989000 0.0882340 - 5 8.0138000 0.8380130 - 6 4.0855000 -0.3597460 - 7 2.0516000 -1.5603170 - 8 0.9838000 2.0648180 - 9 0.3420000 -1.3374740 - 10 0.1058000 0.6459730 -F 8 - 1 128.9666000 0.0045880 - 2 46.7861000 0.0435630 - 3 21.0021000 0.1448800 - 4 9.5773000 0.2724300 - 5 4.3716000 0.3536520 - 6 1.9343000 0.3265840 - 7 0.7960000 0.2117000 - 8 0.2866000 0.0811110 -F 8 - 1 128.9666000 -0.0045660 - 2 46.7861000 -0.0422210 - 3 21.0021000 -0.1413050 - 4 9.5773000 -0.2506160 - 5 4.3716000 -0.2454820 - 6 1.9343000 0.0853500 - 7 0.7960000 0.5034050 - 8 0.2866000 0.4615650 -F 8 - 1 128.9666000 0.0070080 - 2 46.7861000 0.0620730 - 3 21.0021000 0.2152210 - 4 9.5773000 0.3172800 - 5 4.3716000 0.0860220 - 6 1.9343000 -0.6681760 - 7 0.7960000 -0.1735990 - 8 0.2866000 0.7581970 -F 8 - 1 128.9666000 0.0079170 - 2 46.7861000 0.0876310 - 3 21.0021000 0.2436950 - 4 9.5773000 0.4307170 - 5 4.3716000 -0.5798290 - 6 1.9343000 -0.5297870 - 7 0.7960000 1.2115380 - 8 0.2866000 -0.8138470 -G 6 - 1 21.0021000 0.0330820 - 2 9.5773000 0.1074750 - 3 4.3716000 0.2322780 - 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1 3731.9621000 -0.0005960 - 2 888.0224000 -0.0051200 - 3 287.9351000 -0.0204860 - 4 107.1471000 -0.0581250 - 5 35.3252000 -0.1246700 - 6 19.8028000 0.5172480 - 7 14.1449000 -0.7144660 - 8 6.2844000 -1.2391930 - 9 3.1145000 2.3787970 - 10 1.3827000 -0.8944640 - 11 0.6273000 -1.2849220 - 12 0.2703000 1.7578060 - 13 0.0800000 -0.8369980 -P 13 - 1 3731.9621000 -0.0007890 - 2 888.0224000 -0.0055050 - 3 287.9351000 -0.0280960 - 4 107.1471000 -0.0563350 - 5 35.3252000 -0.2846540 - 6 19.8028000 1.5714560 - 7 14.1449000 -2.5444630 - 8 6.2844000 0.6544290 - 9 3.1145000 2.1123820 - 10 1.3827000 -4.2292420 - 11 0.6273000 4.2672360 - 12 0.2703000 -2.4577910 - 13 0.0800000 0.7411890 -D 10 - 1 469.7606000 0.0019840 - 2 142.6128000 0.0160130 - 3 55.1267000 0.0631530 - 4 23.4415000 0.1378000 - 5 9.4951000 0.2854980 - 6 4.5792000 0.4383090 - 7 2.1646000 0.2662560 - 8 0.9238000 0.0521530 - 9 0.3107000 0.0007130 - 10 0.0914000 0.0003840 -D 10 - 1 469.7606000 -0.0006990 - 2 142.6128000 -0.0056480 - 3 55.1267000 -0.0224520 - 4 23.4415000 -0.0488100 - 5 9.4951000 -0.1111630 - 6 4.5792000 -0.1264660 - 7 2.1646000 0.0197180 - 8 0.9238000 0.3446310 - 9 0.3107000 0.5245450 - 10 0.0914000 0.3574650 -D 10 - 1 469.7606000 -0.0012760 - 2 142.6128000 -0.0109340 - 3 55.1267000 -0.0405540 - 4 23.4415000 -0.0970160 - 5 9.4951000 -0.2238950 - 6 4.5792000 -0.2639240 - 7 2.1646000 0.2911740 - 8 0.9238000 0.7680580 - 9 0.3107000 -0.3441970 - 10 0.0914000 -0.5029670 -D 10 - 1 469.7606000 -0.0018670 - 2 142.6128000 -0.0177070 - 3 55.1267000 -0.0576730 - 4 23.4415000 -0.1656580 - 5 9.4951000 -0.4867100 - 6 4.5792000 -0.0535350 - 7 2.1646000 1.2606610 - 8 0.9238000 -0.8181270 - 9 0.3107000 -0.3391010 - 10 0.0914000 0.5870500 -D 10 - 1 469.7606000 -0.0020740 - 2 142.6128000 -0.0152500 - 3 55.1267000 -0.0627170 - 4 23.4415000 -0.1407990 - 5 9.4951000 -0.7739680 - 6 4.5792000 1.2138360 - 7 2.1646000 -0.0967790 - 8 0.9238000 -1.0006420 - 9 0.3107000 1.2367770 - 10 0.0914000 -0.8123670 -F 8 - 1 142.0293000 0.0059570 - 2 51.0862000 0.0531800 - 3 22.8741000 0.1780760 - 4 10.5025000 0.3006000 - 5 4.7872000 0.3503420 - 6 2.1088000 0.2977640 - 7 0.8609000 0.1881530 - 8 0.3060000 0.0732780 -F 8 - 1 142.0293000 -0.0069190 - 2 51.0862000 -0.0614110 - 3 22.8741000 -0.2095510 - 4 10.5025000 -0.3177060 - 5 4.7872000 -0.1760460 - 6 2.1088000 0.2671580 - 7 0.8609000 0.5005030 - 8 0.3060000 0.2987170 -F 8 - 1 142.0293000 0.0077610 - 2 51.0862000 0.0696740 - 3 22.8741000 0.2421060 - 4 10.5025000 0.3043670 - 5 4.7872000 -0.1596690 - 6 2.1088000 -0.6625760 - 7 0.8609000 0.1738110 - 8 0.3060000 0.6744770 -F 8 - 1 142.0293000 0.0092170 - 2 51.0862000 0.0920480 - 3 22.8741000 0.3067780 - 4 10.5025000 0.3232570 - 5 4.7872000 -0.8452640 - 6 2.1088000 -0.0015000 - 7 0.8609000 0.9365320 - 8 0.3060000 -0.8382500 -G 6 - 1 22.8741000 0.0642830 - 2 10.5025000 0.1740060 - 3 4.7872000 0.3434780 - 4 2.1088000 0.4308010 - 5 0.8609000 0.2347560 - 6 0.3060000 0.0292400 -G 6 - 1 22.8741000 -0.1586640 - 2 10.5025000 -0.3454660 - 3 4.7872000 -0.4026400 - 4 2.1088000 0.3040540 - 5 0.8609000 0.4914600 - 6 0.3060000 0.0848120 -G 6 - 1 22.8741000 0.2680000 - 2 10.5025000 0.4398070 - 3 4.7872000 -0.2447280 - 4 2.1088000 -0.6024240 - 5 0.8609000 0.5653230 - 6 0.3060000 0.3217870 - -LUTETIUM -S 14 - 1 95169.7670000 0.0000220 - 2 15488.4030000 0.0001450 - 3 3776.2335000 0.0006510 - 4 1079.0501000 0.0020380 - 5 268.9538000 0.0051270 - 6 63.4679000 -0.2023790 - 7 45.1332000 0.5926160 - 8 21.4568000 -1.0164530 - 9 5.3483000 0.9897120 - 10 2.6778000 0.4000820 - 11 1.0287000 0.0172430 - 12 0.4408000 -0.0014190 - 13 0.0791000 0.0003620 - 14 0.0313000 -0.0001580 -S 14 - 1 95169.7670000 -0.0000120 - 2 15488.4030000 -0.0000830 - 3 3776.2335000 -0.0003430 - 4 1079.0501000 -0.0012210 - 5 268.9538000 -0.0023600 - 6 63.4679000 0.0821990 - 7 45.1332000 -0.2562960 - 8 21.4568000 0.4918790 - 9 5.3483000 -0.7123160 - 10 2.6778000 -0.4131790 - 11 1.0287000 0.7395230 - 12 0.4408000 0.5536880 - 13 0.0791000 0.1109770 - 14 0.0313000 0.0616850 -S 14 - 1 95169.7670000 0.0000050 - 2 15488.4030000 0.0000360 - 3 3776.2335000 0.0001450 - 4 1079.0501000 0.0005240 - 5 268.9538000 0.0009830 - 6 63.4679000 -0.0338490 - 7 45.1332000 0.1063810 - 8 21.4568000 -0.2065820 - 9 5.3483000 0.3088860 - 10 2.6778000 0.2002930 - 11 1.0287000 -0.4099190 - 12 0.4408000 -0.4684380 - 13 0.0791000 0.6765540 - 14 0.0313000 0.4946230 -S 14 - 1 95169.7670000 -0.0000200 - 2 15488.4030000 -0.0001540 - 3 3776.2335000 -0.0005630 - 4 1079.0501000 -0.0023400 - 5 268.9538000 -0.0031250 - 6 63.4679000 0.0977620 - 7 45.1332000 -0.3420570 - 8 21.4568000 0.7517600 - 9 5.3483000 -1.8115000 - 10 2.6778000 0.5999520 - 11 1.0287000 2.3942640 - 12 0.4408000 -2.0955530 - 13 0.0791000 -0.2588240 - 14 0.0313000 0.6686530 -S 14 - 1 95169.7670000 -0.0000270 - 2 15488.4030000 -0.0002200 - 3 3776.2335000 -0.0007230 - 4 1079.0501000 -0.0034630 - 5 268.9538000 -0.0030000 - 6 63.4679000 0.0789960 - 7 45.1332000 -0.3431100 - 8 21.4568000 0.9007590 - 9 5.3483000 -3.3498530 - 10 2.6778000 4.0394770 - 11 1.0287000 -1.4089910 - 12 0.4408000 -0.6164330 - 13 0.0791000 2.0421420 - 14 0.0313000 -1.6706830 -S 14 - 1 95169.7670000 0.0000340 - 2 15488.4030000 0.0004690 - 3 3776.2335000 0.0004660 - 4 1079.0501000 0.0086190 - 5 268.9538000 -0.0107990 - 6 63.4679000 0.2710940 - 7 45.1332000 -0.2267650 - 8 21.4568000 -0.6789210 - 9 5.3483000 4.5897430 - 10 2.6778000 -7.3338310 - 11 1.0287000 6.5458220 - 12 0.4408000 -3.9721640 - 13 0.0791000 2.0603670 - 14 0.0313000 -1.2781250 -P 13 - 1 4043.9748000 0.0002940 - 2 958.8771000 0.0023530 - 3 309.1220000 0.0104410 - 4 114.2203000 0.0258280 - 5 37.1091000 0.0850470 - 6 20.4579000 -0.2003710 - 7 14.5932000 0.0323480 - 8 6.5275000 0.5755450 - 9 3.2448000 0.4618590 - 10 1.4504000 0.0762640 - 11 0.6635000 -0.0021650 - 12 0.2858000 0.0012160 - 13 0.0800000 -0.0002430 -P 13 - 1 4043.9748000 -0.0001740 - 2 958.8771000 -0.0014230 - 3 309.1220000 -0.0062040 - 4 114.2203000 -0.0160260 - 5 37.1091000 -0.0470960 - 6 20.4579000 0.1330710 - 7 14.5932000 -0.0883320 - 8 6.5275000 -0.3358990 - 9 3.2448000 -0.2219370 - 10 1.4504000 0.3143040 - 11 0.6635000 0.5964910 - 12 0.2858000 0.2812460 - 13 0.0800000 0.0148480 -P 13 - 1 4043.9748000 0.0001820 - 2 958.8771000 0.0015270 - 3 309.1220000 0.0064810 - 4 114.2203000 0.0174780 - 5 37.1091000 0.0463490 - 6 20.4579000 -0.1414270 - 7 14.5932000 0.1137560 - 8 6.5275000 0.3937290 - 9 3.2448000 0.0841060 - 10 1.4504000 -0.6429740 - 11 0.6635000 -0.3469170 - 12 0.2858000 0.6324390 - 13 0.0800000 0.5784590 -P 13 - 1 4043.9748000 -0.0003490 - 2 958.8771000 -0.0029240 - 3 309.1220000 -0.0124240 - 4 114.2203000 -0.0336020 - 5 37.1091000 -0.0897360 - 6 20.4579000 0.3224580 - 7 14.5932000 -0.3395120 - 8 6.5275000 -0.7634970 - 9 3.2448000 0.3271470 - 10 1.4504000 1.3621070 - 11 0.6635000 -1.1165130 - 12 0.2858000 -0.3884820 - 13 0.0800000 0.8258760 -P 13 - 1 4043.9748000 -0.0005250 - 2 958.8771000 -0.0045980 - 3 309.1220000 -0.0185710 - 4 114.2203000 -0.0542120 - 5 37.1091000 -0.1191770 - 6 20.4579000 0.5344600 - 7 14.5932000 -0.7330290 - 8 6.5275000 -1.2692520 - 9 3.2448000 2.4542750 - 10 1.4504000 -0.9899140 - 11 0.6635000 -1.2012580 - 12 0.2858000 1.6888800 - 13 0.0800000 -0.8142360 -P 13 - 1 4043.9748000 -0.0007110 - 2 958.8771000 -0.0049320 - 3 309.1220000 -0.0260540 - 4 114.2203000 -0.0522650 - 5 37.1091000 -0.2799580 - 6 20.4579000 1.6609340 - 7 14.5932000 -2.7103770 - 8 6.5275000 0.7607480 - 9 3.2448000 2.0737360 - 10 1.4504000 -4.2412040 - 11 0.6635000 4.2509680 - 12 0.2858000 -2.3963250 - 13 0.0800000 0.7160220 -D 10 - 1 484.5275000 0.0022860 - 2 146.6655000 0.0186290 - 3 56.3779000 0.0740880 - 4 23.6711000 0.1615540 - 5 9.4401000 0.3080910 - 6 4.3712000 0.4483340 - 7 1.9580000 0.2357830 - 8 0.7272000 0.0291000 - 9 0.2460000 -0.0014820 - 10 0.0744000 0.0005440 -D 10 - 1 484.5275000 -0.0006850 - 2 146.6655000 -0.0056760 - 3 56.3779000 -0.0224280 - 4 23.6711000 -0.0496090 - 5 9.4401000 -0.0981290 - 6 4.3712000 -0.1113180 - 7 1.9580000 0.0730330 - 8 0.7272000 0.3524820 - 9 0.2460000 0.4971230 - 10 0.0744000 0.3564150 -D 10 - 1 484.5275000 -0.0014610 - 2 146.6655000 -0.0130980 - 3 56.3779000 -0.0473740 - 4 23.6711000 -0.1186390 - 5 9.4401000 -0.2273700 - 6 4.3712000 -0.2856930 - 7 1.9580000 0.5382510 - 8 0.7272000 0.6161480 - 9 0.2460000 -0.4363620 - 10 0.0744000 -0.3797500 -D 10 - 1 484.5275000 -0.0022500 - 2 146.6655000 -0.0189760 - 3 56.3779000 -0.0711590 - 4 23.6711000 -0.1774650 - 5 9.4401000 -0.5395310 - 6 4.3712000 0.2420410 - 7 1.9580000 0.9923610 - 8 0.7272000 -1.0002540 - 9 0.2460000 0.0054330 - 10 0.0744000 0.4509770 -D 10 - 1 484.5275000 -0.0022160 - 2 146.6655000 -0.0167870 - 3 56.3779000 -0.0682640 - 4 23.6711000 -0.1663090 - 5 9.4401000 -0.7170410 - 6 4.3712000 1.4574170 - 7 1.9580000 -0.7700210 - 8 0.7272000 -0.3670100 - 9 0.2460000 1.0438410 - 10 0.0744000 -0.8624940 -F 8 - 1 175.1559000 0.0041020 - 2 62.8909000 0.0390860 - 3 28.3624000 0.1470440 - 4 13.2478000 0.2710920 - 5 6.1440000 0.3456650 - 6 2.7623000 0.3204810 - 7 1.1574000 0.2158830 - 8 0.4244000 0.0904920 -F 8 - 1 175.1559000 -0.0050560 - 2 62.8909000 -0.0481170 - 3 28.3624000 -0.1838810 - 4 13.2478000 -0.3197450 - 5 6.1440000 -0.2379840 - 6 2.7623000 0.1895990 - 7 1.1574000 0.5215990 - 8 0.4244000 0.3195740 -F 8 - 1 175.1559000 0.0054790 - 2 62.8909000 0.0513760 - 3 28.3624000 0.2048260 - 4 13.2478000 0.3182980 - 5 6.1440000 -0.0266250 - 6 2.7623000 -0.6974760 - 7 1.1574000 0.0304720 - 8 0.4244000 0.7531640 -F 8 - 1 175.1559000 0.0064400 - 2 62.8909000 0.0700270 - 3 28.3624000 0.2596220 - 4 13.2478000 0.4074890 - 5 6.1440000 -0.6542900 - 6 2.7623000 -0.4084940 - 7 1.1574000 1.2035240 - 8 0.4244000 -0.8817080 -G 6 - 1 28.3624000 0.0479050 - 2 13.2478000 0.1501280 - 3 6.1440000 0.3229110 - 4 2.7623000 0.4444940 - 5 1.1574000 0.3080390 - 6 0.4244000 0.0545630 -G 6 - 1 28.3624000 -0.1160350 - 2 13.2478000 -0.3002770 - 3 6.1440000 -0.4546070 - 4 2.7623000 0.1092410 - 5 1.1574000 0.5867050 - 6 0.4244000 0.1733570 -G 6 - 1 28.3624000 0.1957950 - 2 13.2478000 0.4308950 - 3 6.1440000 0.0483370 - 4 2.7623000 -0.7620960 - 5 1.1574000 0.3331220 - 6 0.4244000 0.5341000 - - diff --git a/data/basis/rsc_ecp_stuttgart b/data/basis/rsc_ecp_stuttgart deleted file mode 100644 index 5380264b..00000000 --- a/data/basis/rsc_ecp_stuttgart +++ /dev/null @@ -1,3826 +0,0 @@ -POTASSIUM -S 3 - 1 8.2233620 0.1041450 - 2 3.7972110 -0.4391580 - 3 1.3316070 0.0521910 -S 1 - 1 0.6662820 1.0000000 -S 1 - 1 0.2728070 1.0000000 -S 1 - 1 0.0370920 1.0000000 -S 1 - 1 0.0165430 1.0000000 -P 3 - 1 21.6056700 -0.0117370 - 2 1.1002120 -0.4076750 - 3 0.5043450 -0.3332920 -P 1 - 1 0.3178690 1.0000000 -P 1 - 1 0.1481500 1.0000000 -P 1 - 1 0.0221390 1.0000000 - -CALCIUM -S 3 - 1 12.3075210 0.0587400 - 2 4.3931510 -0.4013440 - 3 0.9379750 0.5928750 -S 1 - 1 0.4216880 1.0000000 -S 1 - 1 0.0580170 1.0000000 -S 1 - 1 0.0232220 1.0000000 -P 3 - 1 5.9742860 -0.0823020 - 2 1.5674060 0.3465110 - 3 0.6562420 0.5601470 -P 1 - 1 0.2584980 1.0000000 -P 1 - 1 0.0810000 1.0000000 -P 1 - 1 0.0300000 1.0000000 -D 3 - 1 7.2317000 0.0503600 - 2 1.9648690 0.1733430 - 3 0.6203030 0.3019780 -D 2 - 1 0.1812600 0.4380550 - 2 0.0491070 0.4647200 - -SCANDIUM -S 3 - 1 10.0092600 1.0078960 - 2 8.4707620 -1.1766550 - 3 4.1791160 -0.8026470 -S 1 - 1 1.0692080 1.0000000 -S 1 - 1 0.4412480 1.0000000 -S 1 - 1 0.0644320 1.0000000 -S 1 - 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1 3.2760000 0.0054110 - 2 2.0440000 -0.1323910 - 3 0.6398000 0.4300270 - 4 0.2561000 0.6860090 -S 1 - 1 0.0956700 1.0000000 -P 1 - 1 0.0956700 1.0000000 -D 2 - 1 1.946447000 1.00000000 - 2 0.225471000 -0.71482300 -D 2 - 1 0.153987200 1.00000000 - 2 0.058464100 0.92023200 - -KRYPTON -P 1 - 1 0.039460100 1.0000000 -S 4 - 1 3.0810000 0.5337890 - 2 2.4130000 -1.0014650 - 3 0.7386000 0.4155100 - 4 0.2941000 0.8801030 -P 4 - 1 3.0810000 0.0359060 - 2 2.4130000 -0.1696950 - 3 0.7386000 0.4350800 - 4 0.2941000 0.6857600 -S 1 - 1 0.1095000 1.0000000 -P 1 - 1 0.1095000 1.0000000 -D 2 - 1 0.762357200 0.88485800 - 2 0.284745200 1.00000000 -D 2 - 1 0.123748600 1.00000000 - 2 0.044409400 0.81782600 - -RUBIDIUM -P 1 - 1 0.003522100 1.0000000 -S 3 - 1 0.1543000 -0.7533900 - 2 0.0989200 0.4062700 - 3 0.0322700 1.1124870 -P 3 - 1 0.1543000 1.3110720 - 2 0.0989200 -1.1513440 - 3 0.0322700 1.0141680 -S 1 - 1 0.0149000 1.0000000 -P 1 - 1 0.0149000 1.0000000 -D 2 - 1 0.105072400 0.70323300 - 2 0.037481900 1.00000000 -D 2 - 1 0.008940400 0.88875700 - 2 0.003522200 1.00000000 - -STRONTIUM -P 1 - 1 0.012354400 1.0000000 -S 3 - 1 0.1836000 -1.0751390 - 2 0.1252000 0.9470370 - 3 0.0396800 0.9342260 -P 3 - 1 0.1836000 -0.9555490 - 2 0.1252000 0.8564470 - 3 0.0396800 0.8715580 -S 1 - 1 0.0184000 1.0000000 -P 1 - 1 0.0184000 1.0000000 -D 2 - 1 0.289688400 1.00000000 - 2 0.087840400 -0.39066900 -D 2 - 1 0.008778300 0.40078900 - 2 0.002574200 1.00000000 - -TIN -P 1 - 1 0.019696200 1.0000000 -S 4 - 1 2.6040000 0.0310420 - 2 0.7532000 -0.6118590 - 3 0.3191000 0.5481630 - 4 0.1239000 0.8491500 -P 4 - 1 2.6040000 -0.0050530 - 2 0.7532000 -0.1801000 - 3 0.3191000 0.3700680 - 4 0.1239000 0.7813340 -S 1 - 1 0.0479800 1.0000000 -P 1 - 1 0.0479800 1.0000000 -D 2 - 1 0.324102700 0.98733800 - 2 0.128962500 1.00000000 -D 2 - 1 0.044189400 0.96898300 - 2 0.019367200 1.00000000 - -ANTIMONY -P 1 - 1 0.023441400 1.0000000 -S 4 - 1 0.9922000 0.6900760 - 2 0.8089000 -1.5804950 - 3 0.4312000 0.8152480 - 4 0.1498000 0.8949940 -P 4 - 1 0.9922000 0.1802290 - 2 0.8089000 -0.4870930 - 3 0.4312000 0.4739360 - 4 0.1498000 0.8044140 -S 1 - 1 0.0580300 1.0000000 -P 1 - 1 0.0580300 1.0000000 -D 2 - 1 0.651685200 1.00000000 - 2 0.164739000 0.83350300 -D 2 - 1 0.082661700 1.00000000 - 2 0.026924300 0.45788700 - -TELLURIUM -P 1 - 1 0.029530900 1.0000000 -S 4 - 1 2.3640000 0.0871790 - 2 0.9769000 -0.7768260 - 3 0.4647000 0.5632500 - 4 0.1771000 0.9260530 -P 4 - 1 2.3640000 -0.0039820 - 2 0.9769000 -0.2369000 - 3 0.4647000 0.4014670 - 4 0.1771000 0.7931790 -S 1 - 1 0.0673700 1.0000000 -P 1 - 1 0.0673700 1.0000000 -D 2 - 1 0.497790100 0.95590600 - 2 0.200978300 1.00000000 -D 2 - 1 0.039810000 0.89107700 - 2 0.027831500 1.00000000 - -IODINE -P 1 - 1 0.024411800 1.0000000 -S 4 - 1 2.6250000 0.0736600 - 2 1.0140000 -0.8368700 - 3 0.5009000 0.6562470 - 4 0.2023000 0.9007440 -P 4 - 1 2.6250000 -0.0088800 - 2 1.0140000 -0.2573510 - 3 0.5009000 0.4553680 - 4 0.2023000 0.7601070 -S 1 - 1 0.0780000 1.0000000 -P 1 - 1 0.0780000 1.0000000 -D 2 - 1 1.001678300 0.86340000 - 2 0.156314700 -1.00000000 -D 2 - 1 0.134429700 0.74863200 - 2 0.053265500 1.00000000 - -XENON -P 1 - 1 0.032459400 1.0000000 -S 4 - 1 1.7390000 0.3490910 - 2 1.1690000 -1.1975120 - 3 0.5765000 0.7584090 - 4 0.2218000 0.8886990 -P 4 - 1 1.7390000 -0.0054290 - 2 1.1690000 -0.2773420 - 3 0.5765000 0.4671890 - 4 0.2218000 0.7634560 -S 1 - 1 0.0848600 1.0000000 -P 1 - 1 0.0848600 1.0000000 -D 2 - 1 0.579939900 1.00000000 - 2 0.211721400 0.94303500 -D 2 - 1 0.100634800 1.00000000 - 2 0.038610200 0.73975100 - -CESIUM -P 1 - 1 0.002987700 1.0000000 -S 3 - 1 0.1157000 -0.5199940 - 2 0.0531700 0.4933610 - 3 0.0189700 0.8723120 -P 3 - 1 0.1157000 0.6857050 - 2 0.0531700 0.6881000 - 3 0.0189700 0.8964860 -S 1 - 1 0.0077400 1.0000000 -P 1 - 1 0.0077400 1.0000000 -D 2 - 1 0.055923800 0.31636400 - 2 0.017645600 1.00000000 -D 2 - 1 0.007175400 0.79497700 - 2 0.003240700 1.00000000 - -BARIUM -P 1 - 1 0.040933500 1.0000000 -S 3 - 1 0.1266000 -1.5602870 - 2 0.0943300 1.4825380 - 3 0.0302000 0.8789170 -P 3 - 1 0.1266000 -0.6866370 - 2 0.0943300 0.8073460 - 3 0.0302000 0.8224360 -S 1 - 1 0.0153100 1.0000000 -P 1 - 1 0.0153100 1.0000000 -D 2 - 1 0.293780000 0.99008700 - 2 0.126759900 1.00000000 -D 2 - 1 0.014113100 1.00000000 - 2 0.008804400 0.96746500 - -LEAD -P 1 - 1 0.015897300 1.0000000 -S 4 - 1 1.5340000 0.2256520 - 2 0.9923000 -0.6589980 - 3 0.2241000 0.7662140 - 4 0.0966400 0.5009340 -P 4 - 1 1.5340000 0.0282570 - 2 0.9923000 -0.1406590 - 3 0.2241000 0.4281320 - 4 0.0966400 0.6634220 -S 1 - 1 0.0390000 1.0000000 -P 1 - 1 0.0390000 1.0000000 -D 2 - 1 0.257870400 0.96430900 - 2 0.117080000 1.00000000 -D 2 - 1 0.022164500 0.88877200 - 2 0.015926100 1.00000000 - -BISMUTH -P 1 - 1 0.018973100 1.0000000 -S 4 - 1 1.7460000 0.1623270 - 2 0.9925000 -0.6538540 - 3 0.2642000 0.8013500 - 4 0.1135000 0.5168610 -P 4 - 1 1.7460000 0.0160870 - 2 0.9925000 -0.1582840 - 3 0.2642000 0.4609320 - 4 0.1135000 0.6497700 -S 1 - 1 0.0464200 1.0000000 -P 1 - 1 0.0464200 1.0000000 -D 2 - 1 0.243901700 0.17663200 - 2 0.108616900 1.00000000 -D 2 - 1 0.050647400 1.00000000 - 2 0.021129200 0.03059600 - -POLONIUM -P 1 - 1 0.034300200 1.0000000 -S 4 - 1 1.8970000 0.1326900 - 2 1.0000000 -0.6815460 - 3 0.3107000 0.8401790 - 4 0.1273000 0.5369420 -P 4 - 1 1.8970000 0.0067960 - 2 1.0000000 -0.1761420 - 3 0.3107000 0.4900920 - 4 0.1273000 0.6457590 -S 1 - 1 0.0510000 1.0000000 -P 1 - 1 0.0510000 1.0000000 -D 2 - 1 0.285921800 0.95590600 - 2 0.169091900 0.99852500 -D 2 - 1 0.115158800 0.97241900 - 2 0.016606500 1.00000000 - -ASTATINE -P 1 - 1 0.022411400 1.0000000 -S 4 - 1 2.6760000 0.0689730 - 2 0.9805000 -0.7186680 - 3 0.3598000 0.9171230 - 4 0.1483000 0.5467490 -P 4 - 1 2.6760000 -0.0026520 - 2 0.9805000 -0.1949710 - 3 0.3598000 0.5061720 - 4 0.1483000 0.6531710 -S 1 - 1 0.0588700 1.0000000 -P 1 - 1 0.0588700 1.0000000 -D 2 - 1 0.342111800 0.86340000 - 2 0.122560700 1.00000000 -D 2 - 1 0.069715500 1.00000000 - 2 0.027860100 0.85931700 - -RADON -P 1 - 1 0.025004800 1.0000000 -S 4 - 1 2.4890000 0.0828200 - 2 1.0130000 -0.8032000 - 3 0.4072000 0.9830730 - 4 0.1646000 0.5530510 -P 4 - 1 2.4890000 0.0047270 - 2 1.0130000 -0.2311800 - 3 0.4072000 0.5413540 - 4 0.1646000 0.6477450 -S 1 - 1 0.0650000 1.0000000 -P 1 - 1 0.0650000 1.0000000 -D 2 - 1 1.198945500 1.00000000 - 2 0.344111900 0.65817900 -D 2 - 1 0.119848800 1.00000000 - 2 0.047685800 0.74112900 - - diff --git a/data/basis/sto-2g b/data/basis/sto-2g index fb09b74b..bf2565fb 100644 --- a/data/basis/sto-2g +++ b/data/basis/sto-2g @@ -1,313 +1,1334 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: STO-2G +! Description: STO-2G Minimal Basis (2 functions/AO) +! Role: orbital +! Version: 1 (Data from Gaussian09) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN S 2 - 1 1.309756377 0.430128498 - 2 0.233135974 0.678913531 +1 0.1309756377E+01 0.4301284983E+00 +2 0.2331359749E+00 0.6789135305E+00 HELIUM S 2 - 1 2.4328790 0.4301280 - 2 0.4330510 0.6789140 +1 0.2432879285E+01 0.4301284983E+00 +2 0.4330512863E+00 0.6789135305E+00 LITHIUM S 2 - 1 6.1638450 0.4301280 - 2 1.0971610 0.6789140 +1 0.6163845031E+01 0.4301284983E+00 +2 0.1097161308E+01 0.6789135305E+00 S 2 - 1 0.2459160 0.0494720 - 2 0.0623710 0.9637820 +1 0.2459163220E+00 0.4947176920E-01 +2 0.6237087296E-01 0.9637824081E+00 P 2 - 1 0.2459160 0.5115410 - 2 0.0623710 0.6128200 +1 0.2459163220E+00 0.5115407076E+00 +2 0.6237087296E-01 0.6128198961E+00 BERYLLIUM S 2 - 1 11.5356690 0.4301280 - 2 2.0533430 0.6789140 +1 0.1153566907E+02 0.4301284983E+00 +2 0.2053343279E+01 0.6789135305E+00 S 2 - 1 0.5081630 0.0494720 - 2 0.1288840 0.9637820 +1 0.5081630247E+00 0.4947176920E-01 +2 0.1288835617E+00 0.9637824081E+00 P 2 - 1 0.5081630 0.5115410 - 2 0.1288840 0.6128200 +1 0.5081630247E+00 0.5115407076E+00 +2 0.1288835617E+00 0.6128198961E+00 BORON S 2 - 1 18.6568730 0.4301280 - 2 3.3209140 0.6789140 +1 0.1865687310E+02 0.4301284983E+00 +2 0.3320914006E+01 0.6789135305E+00 S 2 - 1 0.8645500 0.0494720 - 2 0.2192730 0.9637820 +1 0.8645495695E+00 0.4947176920E-01 +2 0.2192726003E+00 0.9637824081E+00 P 2 - 1 0.8645500 0.5115410 - 2 0.2192730 0.6128200 +1 0.8645495695E+00 0.5115407076E+00 +2 0.2192726003E+00 0.6128198961E+00 CARBON S 2 - 1 27.38503303 0.430128498 - 2 4.874522052 0.678913531 +1 0.2738503303E+02 0.4301284983E+00 +2 0.4874522075E+01 0.6789135305E+00 S 2 - 1 1.1367482 0.0494718 - 2 0.2883094 0.9637824 +1 0.1136748198E+01 0.4947176920E-01 +2 0.2883093603E+00 0.9637824081E+00 P 2 - 1 1.1367482 0.5115407 - 2 0.2883094 0.6128199 +1 0.1136748198E+01 0.5115407076E+00 +2 0.2883093603E+00 0.6128198961E+00 NITROGEN S 2 - 1 37.8964750 0.4301280 - 2 6.7455540 0.6789140 +1 0.3789647534E+02 0.4301284983E+00 +2 0.6745553507E+01 0.6789135305E+00 S 2 - 1 1.4610890 0.0494720 - 2 0.3705710 0.9637820 +1 0.1461088772E+01 0.4947176920E-01 +2 0.3705706944E+00 0.9637824081E+00 P 2 - 1 1.4610890 0.5115410 - 2 0.3705710 0.6128200 +1 0.1461088772E+01 0.5115407076E+00 +2 0.3705706944E+00 0.6128198961E+00 OXYGEN S 2 - 1 49.9809710 0.4301280 - 2 8.8965880 0.6789140 +1 0.4998097117E+02 0.4301284983E+00 +2 0.8896587673E+01 0.6789135305E+00 S 2 - 1 1.9452370 0.0494720 - 2 0.4933630 0.9637820 +1 0.1945236531E+01 0.4947176920E-01 +2 0.4933633506E+00 0.9637824081E+00 P 2 - 1 1.9452370 0.5115410 - 2 0.4933630 0.6128200 +1 0.1945236531E+01 0.5115407076E+00 +2 0.4933633506E+00 0.6128198961E+00 FLUORINE S 2 - 1 63.7352020 0.4301280 - 2 11.3448340 0.6789140 +1 0.6373520195E+02 0.4301284983E+00 +2 0.1134483382E+02 0.6789135305E+00 S 2 - 1 2.4985480 0.0494720 - 2 0.6336980 0.9637820 +1 0.2498548256E+01 0.4947176920E-01 +2 0.6336978147E+00 0.9637824081E+00 P 2 - 1 2.4985480 0.5115410 - 2 0.6336980 0.6128200 +1 0.2498548256E+01 0.5115407076E+00 +2 0.6336978147E+00 0.6128198961E+00 NEON S 2 - 1 79.1591680 0.4301280 - 2 14.0902920 0.6789140 +1 0.7915916767E+02 0.4301284983E+00 +2 0.1409029194E+02 0.6789135305E+00 S 2 - 1 3.1870760 0.0494720 - 2 0.8083270 0.9637820 +1 0.3187075533E+01 0.4947176920E-01 +2 0.8083265136E+00 0.9637824081E+00 P 2 - 1 3.1870760 0.5115410 - 2 0.8083270 0.6128200 +1 0.3187075533E+01 0.5115407076E+00 +2 0.8083265136E+00 0.6128198961E+00 SODIUM S 2 - 1 95.8910160 0.4301280 - 2 17.0685520 0.6789140 +1 0.9589101577E+02 0.4301284983E+00 +2 0.1706855247E+02 0.6789135305E+00 S 2 - 1 4.6533520 0.0494720 - 2 1.1802130 0.9637820 -P 2 - 1 4.6533520 0.5115410 - 2 1.1802130 0.6128200 +1 0.4653351603E+01 0.4947176920E-01 +2 0.1180212844E+01 0.9637824081E+00 S 2 - 1 0.2840050 -0.2983990 - 2 0.0974390 1.2279830 +1 0.5940607959E+00 -0.2983986045E+00 +2 0.2038163303E+00 0.1227982887E+01 P 2 - 1 0.2840050 0.3480470 - 2 0.0974390 0.7222520 +1 0.4653351603E+01 0.5115407076E+00 +2 0.1180212844E+01 0.6128198961E+00 +P 2 +1 0.5940607959E+00 0.3480471912E+00 +2 0.2038163303E+00 0.7222523221E+00 MAGNESIUM S 2 - 1 114.4231830 0.4301280 - 2 20.3672690 0.6789140 +1 0.1144231826E+03 0.4301284983E+00 +2 0.2036726882E+02 0.6789135305E+00 S 2 - 1 5.8443550 0.0494720 - 2 1.4822830 0.9637820 -P 2 - 1 5.8443550 0.5115410 - 2 1.4822830 0.6128200 +1 0.5844355090E+01 0.4947176920E-01 +2 0.1482282778E+01 0.9637824081E+00 S 2 - 1 0.3178150 -0.2983990 - 2 0.1090390 1.2279830 +1 0.5605994123E+00 -0.2983986045E+00 +2 0.1923360636E+00 0.1227982887E+01 P 2 - 1 0.3178150 0.3480470 - 2 0.1090390 0.7222520 +1 0.5844355090E+01 0.5115407076E+00 +2 0.1482282778E+01 0.6128198961E+00 +P 2 +1 0.5605994123E+00 0.3480471912E+00 +2 0.1923360636E+00 0.7222523221E+00 ALUMINUM S 2 - 1 134.3774610 0.4301280 - 2 23.9191200 0.6789140 +1 0.1343774607E+03 0.4301284983E+00 +2 0.2391912027E+02 0.6789135305E+00 S 2 - 1 7.3043300 0.0494720 - 2 1.8525710 0.9637820 -P 2 - 1 7.3043300 0.5115410 - 2 1.8525710 0.6128200 +1 0.7304329554E+01 0.4947176920E-01 +2 0.1852570854E+01 0.9637824081E+00 S 2 - 1 0.3747870 -0.2983990 - 2 0.1285860 1.2279830 +1 0.5605994123E+00 -0.2983986045E+00 +2 0.1923360636E+00 0.1227982887E+01 P 2 - 1 0.3747870 0.3480470 - 2 0.1285860 0.7222520 +1 0.7304329554E+01 0.5115407076E+00 +2 0.1852570854E+01 0.6128198961E+00 +P 2 +1 0.5605994123E+00 0.3480471912E+00 +2 0.1923360636E+00 0.7222523221E+00 SILICON S 2 - 1 155.9346910 0.4301280 - 2 27.7562960 0.6789140 +1 0.1559346912E+03 0.4301284983E+00 +2 0.2775629642E+02 0.6789135305E+00 S 2 - 1 8.9639960 0.0494720 - 2 2.2735060 0.9637820 -P 2 - 1 8.9639960 0.5115410 - 2 2.2735060 0.6128200 +1 0.8963995756E+01 0.4947176920E-01 +2 0.2273506028E+01 0.9637824081E+00 S 2 - 1 0.4660350 -0.2983990 - 2 0.1598920 1.2279830 +1 0.5940607959E+00 -0.2983986045E+00 +2 0.2038163303E+00 0.1227982887E+01 P 2 - 1 0.4660350 0.3480470 - 2 0.1598920 0.7222520 +1 0.8963995756E+01 0.5115407076E+00 +2 0.2273506028E+01 0.6128198961E+00 +P 2 +1 0.5940607959E+00 0.3480471912E+00 +2 0.2038163303E+00 0.7222523221E+00 PHOSPHORUS S 2 - 1 179.0948740 0.4301280 - 2 31.8787970 0.6789140 +1 0.1790948740E+03 0.4301284983E+00 +2 0.3187879729E+02 0.6789135305E+00 S 2 - 1 10.8341890 0.0494720 - 2 2.7478370 0.9637820 -P 2 - 1 10.8341890 0.5115410 - 2 2.7478370 0.6128200 +1 0.1083418938E+02 0.4947176920E-01 +2 0.2747836517E+01 0.9637824081E+00 S 2 - 1 0.5872910 -0.2983990 - 2 0.2014940 1.2279830 +1 0.7002643178E+00 -0.2983986045E+00 +2 0.2402536988E+00 0.1227982887E+01 P 2 - 1 0.5872910 0.3480470 - 2 0.2014940 0.7222520 +1 0.1083418938E+02 0.5115407076E+00 +2 0.2747836517E+01 0.6128198961E+00 +P 2 +1 0.7002643178E+00 0.3480471912E+00 +2 0.2402536988E+00 0.7222523221E+00 SULFUR S 2 - 1 203.8580090 0.4301280 - 2 36.2866230 0.6789140 +1 0.2038580092E+03 0.4301284983E+00 +2 0.3628662287E+02 0.6789135305E+00 S 2 - 1 12.8814430 0.0494720 - 2 3.2670740 0.9637820 -P 2 - 1 12.8814430 0.5115410 - 2 3.2670740 0.6128200 +1 0.1288144277E+02 0.4947176920E-01 +2 0.3267074035E+01 0.9637824081E+00 S 2 - 1 0.7225530 -0.2983990 - 2 0.2479010 1.2279830 +1 0.8151968963E+00 -0.2983986045E+00 +2 0.2796859194E+00 0.1227982887E+01 P 2 - 1 0.7225530 0.3480470 - 2 0.2479010 0.7222520 +1 0.1288144277E+02 0.5115407076E+00 +2 0.3267074035E+01 0.6128198961E+00 +P 2 +1 0.8151968963E+00 0.3480471912E+00 +2 0.2796859194E+00 0.7222523221E+00 CHLORINE S 2 - 1 229.9441040 0.4301280 - 2 40.9299350 0.6789140 +1 0.2299441039E+03 0.4301284983E+00 +2 0.4092993459E+02 0.6789135305E+00 S 2 - 1 15.0576100 0.0494720 - 2 3.8190080 0.9637820 -P 2 - 1 15.0576100 0.5115410 - 2 3.8190080 0.6128200 +1 0.1505761009E+02 0.4947176920E-01 +2 0.3819007533E+01 0.9637824081E+00 S 2 - 1 0.8883460 -0.2983990 - 2 0.3047830 1.2279830 +1 0.8554475461E+00 -0.2983986045E+00 +2 0.2934955157E+00 0.1227982887E+01 P 2 - 1 0.8883460 0.3480470 - 2 0.3047830 0.7222520 +1 0.1505761009E+02 0.5115407076E+00 +2 0.3819007533E+01 0.6128198961E+00 +P 2 +1 0.8554475461E+00 0.3480471912E+00 +2 0.2934955157E+00 0.7222523221E+00 ARGON S 2 - 1 257.8966190 0.4301280 - 2 45.9054680 0.6789140 +1 0.2578966186E+03 0.4301284983E+00 +2 0.4590546810E+02 0.6789135305E+00 S 2 - 1 17.4552940 0.0494720 - 2 4.4271240 0.9637820 -P 2 - 1 17.4552940 0.5115410 - 2 4.4271240 0.6128200 +1 0.1745529423E+02 0.4947176920E-01 +2 0.4427123544E+01 0.9637824081E+00 S 2 - 1 1.0530930 -0.2983990 - 2 0.3613060 1.2279830 +1 0.1053092785E+01 -0.2983986045E+00 +2 0.3613056247E+00 0.1227982887E+01 P 2 - 1 1.0530930 0.3480470 - 2 0.3613060 0.7222520 +1 0.1745529423E+02 0.5115407076E+00 +2 0.4427123544E+01 0.6128198961E+00 +P 2 +1 0.1053092785E+01 0.3480471912E+00 +2 0.3613056247E+00 0.7222523221E+00 POTASSIUM S 2 - 1 295.0121465 0.4301284983 - 2 52.51201337 0.6789135305 +1 0.2950121465E+03 0.4301284983E+00 +2 0.5251201337E+02 0.6789135305E+00 S 2 - 1 20.2525924 0.0494718 - 2 5.1365922 0.9637824 -P 2 - 1 20.2525924 0.5115407 - 2 5.1365922 0.6128199 +1 0.2025259239E+02 0.4947176920E-01 +2 0.5136592224E+01 0.9637824081E+00 S 2 - 1 1.4669665 -0.2983986 - 2 0.5033015 1.2279829 -P 2 - 1 1.4669665 0.3480472 - 2 0.5033015 0.7222523 +1 0.1466966455E+01 -0.2983986045E+00 +2 0.5033015504E+00 0.1227982887E+01 S 2 - 1 0.2540481 -0.6615603 - 2 0.1022398 1.5107541 +1 0.2540481415E+00 -0.6615603018E+00 +2 0.1022398201E+00 0.1510754134E+01 P 2 - 1 0.2540481 0.1309891 - 2 0.1022398 0.8946431 +1 0.2025259239E+02 0.5115407076E+00 +2 0.5136592224E+01 0.6128198961E+00 +P 2 +1 0.1466966455E+01 0.3480471912E+00 +2 0.5033015504E+00 0.7222523221E+00 +P 2 +1 0.2540481415E+00 0.1309890515E+00 +2 0.1022398201E+00 0.8946431268E+00 CALCIUM S 2 - 1 326.5671727 0.4301284983 - 2 58.12879211 0.6789135305 +1 0.3265671727E+03 0.4301284983E+00 +2 0.5812879211E+02 0.6789135305E+00 S 2 - 1 23.0191510 0.0494718 - 2 5.8382645 0.9637824 -P 2 - 1 23.0191510 0.5115407 - 2 5.8382645 0.6128199 +1 0.2301915102E+02 0.4947176920E-01 +2 0.5838264545E+01 0.9637824081E+00 S 2 - 1 1.7574695 -0.2983986 - 2 0.6029702 1.2279829 -P 2 - 1 1.7574695 0.3480472 - 2 0.6029702 0.7222523 +1 0.1757469459E+01 -0.2983986045E+00 +2 0.6029702317E+00 0.1227982887E+01 S 2 - 1 0.2297850 -0.6615603 - 2 0.0924753 1.5107541 +1 0.2297850469E+00 -0.6615603018E+00 +2 0.9247531480E-01 0.1510754134E+01 P 2 - 1 0.2297850 0.1309891 - 2 0.0924753 0.8946431 +1 0.2301915102E+02 0.5115407076E+00 +2 0.5838264545E+01 0.6128198961E+00 +P 2 +1 0.1757469459E+01 0.3480471912E+00 +2 0.6029702317E+00 0.7222523221E+00 +P 2 +1 0.2297850469E+00 0.1309890515E+00 +2 0.9247531480E-01 0.8946431268E+00 + +SCANDIUM +S 2 +1 0.3600753338E+03 0.4301284983E+00 +2 0.6409322790E+02 0.6789135305E+00 +S 2 +1 0.2596276939E+02 0.4947176920E-01 +2 0.6584843895E+01 0.9637824081E+00 +S 2 +1 0.2304020490E+01 -0.3121716957E+00 +2 0.7126038359E+00 0.1225398422E+01 +S 2 +1 0.3180415875E+00 -0.6615603018E+00 +2 0.1279935153E+00 0.1510754134E+01 +P 2 +1 0.2596276939E+02 0.5115407076E+00 +2 0.6584843895E+01 0.6128198961E+00 +P 2 +1 0.2304020490E+01 0.2940025217E+00 +2 0.7126038359E+00 0.7800415894E+00 +P 2 +1 0.3180415875E+00 0.1309890515E+00 +2 0.1279935153E+00 0.8946431268E+00 +D 2 +1 0.2705587866E+00 0.6006042500E+00 +2 0.8368034486E-01 0.5292040571E+00 + +TITANIUM +S 2 +1 0.3952196682E+03 0.4301284983E+00 +2 0.7034890171E+02 0.6789135305E+00 +S 2 +1 0.2908344752E+02 0.4947176920E-01 +2 0.7376330272E+01 0.9637824081E+00 +S 2 +1 0.2646020213E+01 -0.3121716957E+00 +2 0.8183799412E+00 0.1225398422E+01 +S 2 +1 0.3590391358E+00 -0.6615603018E+00 +2 0.1444926794E+00 0.1510754134E+01 +P 2 +1 0.2908344752E+02 0.5115407076E+00 +2 0.7376330272E+01 0.6128198961E+00 +P 2 +1 0.2646020213E+01 0.2940025217E+00 +2 0.8183799412E+00 0.7800415894E+00 +P 2 +1 0.3590391358E+00 0.1309890515E+00 +2 0.1444926794E+00 0.8946431268E+00 +D 2 +1 0.8072043138E+00 0.6006042500E+00 +2 0.2496578884E+00 0.5292040571E+00 + +VANADIUM +S 2 +1 0.4323839202E+03 0.4301284983E+00 +2 0.7696411984E+02 0.6789135305E+00 +S 2 +1 0.3238118539E+02 0.4947176920E-01 +2 0.8212723679E+01 0.9637824081E+00 +S 2 +1 0.3011677059E+01 -0.3121716957E+00 +2 0.9314728900E+00 0.1225398422E+01 +S 2 +1 0.3590391358E+00 -0.6615603018E+00 +2 0.1444926794E+00 0.1510754134E+01 +P 2 +1 0.3238118539E+02 0.5115407076E+00 +2 0.8212723679E+01 0.6128198961E+00 +P 2 +1 0.3011677059E+01 0.2940025217E+00 +2 0.9314728900E+00 0.7800415894E+00 +P 2 +1 0.3590391358E+00 0.1309890515E+00 +2 0.1444926794E+00 0.8946431268E+00 +D 2 +1 0.1453973975E+01 0.6006042500E+00 +2 0.4496954070E+00 0.5292040571E+00 + +CHROMIUM +S 2 +1 0.4712179072E+03 0.4301284983E+00 +2 0.8387654994E+02 0.6789135305E+00 +S 2 +1 0.3585598302E+02 0.4947176920E-01 +2 0.9094024114E+01 0.9637824081E+00 +S 2 +1 0.3383572409E+01 -0.3121716957E+00 +2 0.1046495328E+01 0.1225398422E+01 +S 2 +1 0.3804696725E+00 -0.6615603018E+00 +2 0.1531172424E+00 0.1510754134E+01 +P 2 +1 0.3585598302E+02 0.5115407076E+00 +2 0.9094024114E+01 0.6128198961E+00 +P 2 +1 0.3383572409E+01 0.2940025217E+00 +2 0.1046495328E+01 0.7800415894E+00 +P 2 +1 0.3804696725E+00 0.1309890515E+00 +2 0.1531172424E+00 0.8946431268E+00 +D 2 +1 0.2080060424E+01 0.6006042500E+00 +2 0.6433358744E+00 0.5292040571E+00 + +MANGANESE +S 2 +1 0.5113041528E+03 0.4301284983E+00 +2 0.9101188144E+02 0.6789135305E+00 +S 2 +1 0.3942995410E+02 0.4947176920E-01 +2 0.1000047755E+02 0.9637824081E+00 +S 2 +1 0.3777112463E+01 -0.3121716957E+00 +2 0.1168212193E+01 0.1225398422E+01 +S 2 +1 0.3382297742E+00 -0.6615603018E+00 +2 0.1361181037E+00 0.1510754134E+01 +P 2 +1 0.3942995410E+02 0.5115407076E+00 +2 0.1000047755E+02 0.6128198961E+00 +P 2 +1 0.3777112463E+01 0.2940025217E+00 +2 0.1168212193E+01 0.7800415894E+00 +P 2 +1 0.3382297742E+00 0.1309890515E+00 +2 0.1361181037E+00 0.8946431268E+00 +D 2 +1 0.2661426411E+01 0.6006042500E+00 +2 0.8231448799E+00 0.5292040571E+00 + +IRON +S 2 +1 0.5534607436E+03 0.4301284983E+00 +2 0.9851573336E+02 0.6789135305E+00 +S 2 +1 0.4325518248E+02 0.4947176920E-01 +2 0.1097065648E+02 0.9637824081E+00 +S 2 +1 0.4192297219E+01 -0.3121716957E+00 +2 0.1296623486E+01 0.1225398422E+01 +S 2 +1 0.2984745757E+00 -0.6615603018E+00 +2 0.1201189143E+00 0.1510754134E+01 +P 2 +1 0.4325518248E+02 0.5115407076E+00 +2 0.1097065648E+02 0.6128198961E+00 +P 2 +1 0.4192297219E+01 0.2940025217E+00 +2 0.1296623486E+01 0.7800415894E+00 +P 2 +1 0.2984745757E+00 0.1309890515E+00 +2 0.1201189143E+00 0.8946431268E+00 +D 2 +1 0.3144407386E+01 0.6006042500E+00 +2 0.9725246691E+00 0.5292040571E+00 + +COBALT +S 2 +1 0.5968360314E+03 0.4301284983E+00 +2 0.1062365128E+03 0.6789135305E+00 +S 2 +1 0.4725747062E+02 0.4947176920E-01 +2 0.1198574244E+02 0.9637824081E+00 +S 2 +1 0.4629126678E+01 -0.3121716957E+00 +2 0.1431729206E+01 0.1225398422E+01 +S 2 +1 0.2984745757E+00 -0.6615603018E+00 +2 0.1201189143E+00 0.1510754134E+01 +P 2 +1 0.4725747062E+02 0.5115407076E+00 +2 0.1198574244E+02 0.6128198961E+00 +P 2 +1 0.4629126678E+01 0.2940025217E+00 +2 0.1431729206E+01 0.7800415894E+00 +P 2 +1 0.2984745757E+00 0.1309890515E+00 +2 0.1201189143E+00 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0.1018394821E+03 0.4947176920E-01 +2 0.2582918184E+02 0.9637824081E+00 S 2 - 1 12.5441116 -0.3121717 - 2 3.8797320 1.2253984 -P 2 - 1 12.5441116 0.2940025 - 2 3.8797320 0.7800416 +1 0.1254411156E+02 -0.3121716957E+00 +2 0.3879731996E+01 0.1225398422E+01 S 2 - 1 1.2405610 -0.6615603 - 2 0.4992547 1.5107541 -P 2 - 1 1.2405610 0.1309891 - 2 0.4992547 0.8946431 +1 0.1240560967E+01 -0.6615603018E+00 +2 0.4992547056E+00 0.1510754134E+01 S 2 - 1 0.2632281 -1.0936898 - 2 0.1273435 1.8813747 +1 0.2632280820E+00 -0.1093689793E+01 +2 0.1273435176E+00 0.1881374657E+01 P 2 - 1 0.2632281 -0.1047404 - 2 0.1273435 1.0876268 +1 0.1018394821E+03 0.5115407076E+00 +2 0.2582918184E+02 0.6128198961E+00 +P 2 +1 0.1254411156E+02 0.2940025217E+00 +2 0.3879731996E+01 0.7800415894E+00 +P 2 +1 0.1240560967E+01 0.1309890515E+00 +2 0.4992547056E+00 0.8946431268E+00 +P 2 +1 0.2632280820E+00 -0.1047403535E+00 +2 0.1273435176E+00 0.1087626793E+01 D 2 - 1 12.54411156 0.6006042500 - 2 3.879731996 0.5292040571 +1 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0.4268306720E+01 0.1270081424E+00 +2 0.1696672257E+01 0.8985325121E+00 +P 2 +1 0.5366034440E+00 -0.1047403535E+00 +2 0.2595960492E+00 0.1087626793E+01 +D 2 +1 0.3583799327E+02 0.6006042500E+00 +2 0.1108422932E+02 0.5292040571E+00 +D 2 +1 0.4268306720E+01 0.5432745552E+00 +2 0.1696672257E+01 0.5420870304E+00 +$END \ No newline at end of file diff --git a/data/basis/sto-3g b/data/basis/sto-3g index b3be198f..ef8062f6 100644 --- a/data/basis/sto-3g +++ b/data/basis/sto-3g @@ -1,1679 +1,1738 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: STO-3G +! Description: STO-3G Minimal Basis (3 functions/AO) +! Role: orbital +! Version: 1 (Data from Gaussian09) +!---------------------------------------------------------------------- + + +$DATA + HYDROGEN S 3 - 1 3.42525091 0.15432897 - 2 0.62391373 0.53532814 - 3 0.16885540 0.44463454 +1 0.3425250914E+01 0.1543289673E+00 +2 0.6239137298E+00 0.5353281423E+00 +3 0.1688554040E+00 0.4446345422E+00 HELIUM S 3 - 1 6.36242139 0.15432897 - 2 1.15892300 0.53532814 - 3 0.31364979 0.44463454 +1 0.6362421394E+01 0.1543289673E+00 +2 0.1158922999E+01 0.5353281423E+00 +3 0.3136497915E+00 0.4446345422E+00 LITHIUM S 3 - 1 16.1195750 0.15432897 - 2 2.9362007 0.53532814 - 3 0.7946505 0.44463454 +1 0.1611957475E+02 0.1543289673E+00 +2 0.2936200663E+01 0.5353281423E+00 +3 0.7946504870E+00 0.4446345422E+00 S 3 - 1 0.6362897 -0.0999672 - 2 0.1478601 0.3995128 - 3 0.0480887 0.7001155 +1 0.6362897469E+00 -0.9996722919E-01 +2 0.1478600533E+00 0.3995128261E+00 +3 0.4808867840E-01 0.7001154689E+00 P 3 - 1 0.6362897 0.1559163 - 2 0.1478601 0.6076837 - 3 0.0480887 0.3919574 +1 0.6362897469E+00 0.1559162750E+00 +2 0.1478600533E+00 0.6076837186E+00 +3 0.4808867840E-01 0.3919573931E+00 BERYLLIUM S 3 - 1 30.1678710 0.15432897 - 2 5.4951153 0.53532814 - 3 1.4871927 0.44463454 +1 0.3016787069E+02 0.1543289673E+00 +2 0.5495115306E+01 0.5353281423E+00 +3 0.1487192653E+01 0.4446345422E+00 S 3 - 1 1.3148331 -0.0999672 - 2 0.3055389 0.3995128 - 3 0.0993707 0.7001155 +1 0.1314833110E+01 -0.9996722919E-01 +2 0.3055389383E+00 0.3995128261E+00 +3 0.9937074560E-01 0.7001154689E+00 P 3 - 1 1.3148331 0.1559163 - 2 0.3055389 0.6076837 - 3 0.0993707 0.3919574 +1 0.1314833110E+01 0.1559162750E+00 +2 0.3055389383E+00 0.6076837186E+00 +3 0.9937074560E-01 0.3919573931E+00 BORON S 3 - 1 48.7911130 0.15432897 - 2 8.8873622 0.53532814 - 3 2.4052670 0.44463454 +1 0.4879111318E+02 0.1543289673E+00 +2 0.8887362172E+01 0.5353281423E+00 +3 0.2405267040E+01 0.4446345422E+00 S 3 - 1 2.2369561 -0.0999672 - 2 0.5198205 0.3995128 - 3 0.1690618 0.7001155 +1 0.2236956142E+01 -0.9996722919E-01 +2 0.5198204999E+00 0.3995128261E+00 +3 0.1690617600E+00 0.7001154689E+00 P 3 - 1 2.2369561 0.1559163 - 2 0.5198205 0.6076837 - 3 0.1690618 0.3919574 +1 0.2236956142E+01 0.1559162750E+00 +2 0.5198204999E+00 0.6076837186E+00 +3 0.1690617600E+00 0.3919573931E+00 CARBON S 3 - 1 71.6168370 0.15432897 - 2 13.0450960 0.53532814 - 3 3.5305122 0.44463454 +1 0.7161683735E+02 0.1543289673E+00 +2 0.1304509632E+02 0.5353281423E+00 +3 0.3530512160E+01 0.4446345422E+00 S 3 - 1 2.9412494 -0.0999672 - 2 0.6834831 0.3995128 - 3 0.2222899 0.7001155 +1 0.2941249355E+01 -0.9996722919E-01 +2 0.6834830964E+00 0.3995128261E+00 +3 0.2222899159E+00 0.7001154689E+00 P 3 - 1 2.9412494 0.1559163 - 2 0.6834831 0.6076837 - 3 0.2222899 0.3919574 +1 0.2941249355E+01 0.1559162750E+00 +2 0.6834830964E+00 0.6076837186E+00 +3 0.2222899159E+00 0.3919573931E+00 NITROGEN S 3 - 1 99.1061690 0.15432897 - 2 18.0523120 0.53532814 - 3 4.8856602 0.44463454 +1 0.9910616896E+02 0.1543289673E+00 +2 0.1805231239E+02 0.5353281423E+00 +3 0.4885660238E+01 0.4446345422E+00 S 3 - 1 3.7804559 -0.0999672 - 2 0.8784966 0.3995128 - 3 0.2857144 0.7001155 +1 0.3780455879E+01 -0.9996722919E-01 +2 0.8784966449E+00 0.3995128261E+00 +3 0.2857143744E+00 0.7001154689E+00 P 3 - 1 3.7804559 0.1559163 - 2 0.8784966 0.6076837 - 3 0.2857144 0.3919574 +1 0.3780455879E+01 0.1559162750E+00 +2 0.8784966449E+00 0.6076837186E+00 +3 0.2857143744E+00 0.3919573931E+00 OXYGEN S 3 - 1 130.7093200 0.15432897 - 2 23.8088610 0.53532814 - 3 6.4436083 0.44463454 +1 0.1307093214E+03 0.1543289673E+00 +2 0.2380886605E+02 0.5353281423E+00 +3 0.6443608313E+01 0.4446345422E+00 S 3 - 1 5.0331513 -0.0999672 - 2 1.1695961 0.3995128 - 3 0.3803890 0.7001155 +1 0.5033151319E+01 -0.9996722919E-01 +2 0.1169596125E+01 0.3995128261E+00 +3 0.3803889600E+00 0.7001154689E+00 P 3 - 1 5.0331513 0.1559163 - 2 1.1695961 0.6076837 - 3 0.3803890 0.3919574 +1 0.5033151319E+01 0.1559162750E+00 +2 0.1169596125E+01 0.6076837186E+00 +3 0.3803889600E+00 0.3919573931E+00 FLUORINE S 3 - 1 166.6791300 0.15432897 - 2 30.3608120 0.53532814 - 3 8.2168207 0.44463454 +1 0.1666791340E+03 0.1543289673E+00 +2 0.3036081233E+02 0.5353281423E+00 +3 0.8216820672E+01 0.4446345422E+00 S 3 - 1 6.4648032 -0.0999672 - 2 1.5022812 0.3995128 - 3 0.4885885 0.7001155 +1 0.6464803249E+01 -0.9996722919E-01 +2 0.1502281245E+01 0.3995128261E+00 +3 0.4885884864E+00 0.7001154689E+00 P 3 - 1 6.4648032 0.1559163 - 2 1.5022812 0.6076837 - 3 0.4885885 0.3919574 +1 0.6464803249E+01 0.1559162750E+00 +2 0.1502281245E+01 0.6076837186E+00 +3 0.4885884864E+00 0.3919573931E+00 NEON S 3 - 1 207.0156100 0.15432897 - 2 37.7081510 0.53532814 - 3 10.2052970 0.44463454 +1 0.2070156070E+03 0.1543289673E+00 +2 0.3770815124E+02 0.5353281423E+00 +3 0.1020529731E+02 0.4446345422E+00 S 3 - 1 8.2463151 -0.0999672 - 2 1.9162662 0.3995128 - 3 0.6232293 0.7001155 +1 0.8246315120E+01 -0.9996722919E-01 +2 0.1916266291E+01 0.3995128261E+00 +3 0.6232292721E+00 0.7001154689E+00 P 3 - 1 8.2463151 0.1559163 - 2 1.9162662 0.6076837 - 3 0.6232293 0.3919574 +1 0.8246315120E+01 0.1559162750E+00 +2 0.1916266291E+01 0.6076837186E+00 +3 0.6232292721E+00 0.3919573931E+00 SODIUM S 3 - 1 250.7724300 0.1543289673 - 2 45.6785110 0.5353281423 - 3 12.3623880 0.4446345422 +1 0.2507724300E+03 0.1543289673E+00 +2 0.4567851117E+02 0.5353281423E+00 +3 0.1236238776E+02 0.4446345422E+00 S 3 - 1 12.0401930 -0.0999672 - 2 2.7978819 0.3995128 - 3 0.9099580 0.7001155 -P 3 - 1 12.0401930 0.1559163 - 2 2.7978819 0.6076837 - 3 0.9099580 0.3919574 +1 0.1204019274E+02 -0.9996722919E-01 +2 0.2797881859E+01 0.3995128261E+00 +3 0.9099580170E+00 0.7001154689E+00 S 3 - 1 1.4787406 -0.2196204 - 2 0.4125649 0.2255954 - 3 0.1614751 0.9003984 +1 0.1478740622E+01 -0.2196203690E+00 +2 0.4125648801E+00 0.2255954336E+00 +3 0.1614750979E+00 0.9003984260E+00 P 3 - 1 1.4787406 0.0105876 - 2 0.4125649 0.5951670 - 3 0.1614751 0.4620010 +1 0.1204019274E+02 0.1559162750E+00 +2 0.2797881859E+01 0.6076837186E+00 +3 0.9099580170E+00 0.3919573931E+00 +P 3 +1 0.1478740622E+01 0.1058760429E-01 +2 0.4125648801E+00 0.5951670053E+00 +3 0.1614750979E+00 0.4620010120E+00 MAGNESIUM S 3 - 1 299.2374000 0.1543289673 - 2 54.5064700 0.5353281423 - 3 14.7515800 0.4446345422 +1 0.2992374137E+03 0.1543289673E+00 +2 0.5450646845E+02 0.5353281423E+00 +3 0.1475157752E+02 0.4446345422E+00 S 3 - 1 15.1218200 -0.0999672 - 2 3.5139870 0.3995128 - 3 1.1428570 0.7001155 -P 3 - 1 15.1218200 0.1559163 - 2 3.5139870 0.6076837 - 3 1.1428570 0.3919574 +1 0.1512182352E+02 -0.9996722919E-01 +2 0.3513986579E+01 0.3995128261E+00 +3 0.1142857498E+01 0.7001154689E+00 S 3 - 1 1.3954480 -0.2196204 - 2 0.3893260 0.2255954 - 3 0.1523800 0.9003984 +1 0.1395448293E+01 -0.2196203690E+00 +2 0.3893265318E+00 0.2255954336E+00 +3 0.1523797659E+00 0.9003984260E+00 P 3 - 1 1.3954480 0.0105876 - 2 0.3893260 0.5951670 - 3 0.1523800 0.4620010 +1 0.1512182352E+02 0.1559162750E+00 +2 0.3513986579E+01 0.6076837186E+00 +3 0.1142857498E+01 0.3919573931E+00 +P 3 +1 0.1395448293E+01 0.1058760429E-01 +2 0.3893265318E+00 0.5951670053E+00 +3 0.1523797659E+00 0.4620010120E+00 ALUMINUM S 3 - 1 351.4214767 0.1543289673 - 2 64.01186067 0.5353281423 - 3 17.32410761 0.4446345422 +1 0.3514214767E+03 0.1543289673E+00 +2 0.6401186067E+02 0.5353281423E+00 +3 0.1732410761E+02 0.4446345422E+00 S 3 - 1 18.8993962 -0.0999672 - 2 4.3918132 0.3995128 - 3 1.4283540 0.7001155 -P 3 - 1 18.8993962 0.1559163 - 2 4.3918132 0.6076837 - 3 1.4283540 0.3919574 +1 0.1889939621E+02 -0.9996722919E-01 +2 0.4391813233E+01 0.3995128261E+00 +3 0.1428353970E+01 0.7001154689E+00 S 3 - 1 1.3954483 -0.2196204 - 2 0.3893265 0.2255954 - 3 0.1523798 0.9003984 +1 0.1395448293E+01 -0.2196203690E+00 +2 0.3893265318E+00 0.2255954336E+00 +3 0.1523797659E+00 0.9003984260E+00 P 3 - 1 1.3954483 0.0105876 - 2 0.3893265 0.5951670 - 3 0.1523798 0.4620010 +1 0.1889939621E+02 0.1559162750E+00 +2 0.4391813233E+01 0.6076837186E+00 +3 0.1428353970E+01 0.3919573931E+00 +P 3 +1 0.1395448293E+01 0.1058760429E-01 +2 0.3893265318E+00 0.5951670053E+00 +3 0.1523797659E+00 0.4620010120E+00 SILICON S 3 - 1 407.7975514 0.1543289673 - 2 74.28083305 0.5353281423 - 3 20.10329229 0.4446345422 +1 0.4077975514E+03 0.1543289673E+00 +2 0.7428083305E+02 0.5353281423E+00 +3 0.2010329229E+02 0.4446345422E+00 S 3 - 1 23.1936561 -0.0999672 - 2 5.3897069 0.3995128 - 3 1.7529000 0.7001155 -P 3 - 1 23.1936561 0.1559163 - 2 5.3897069 0.6076837 - 3 1.7529000 0.3919574 +1 0.2319365606E+02 -0.9996722919E-01 +2 0.5389706871E+01 0.3995128261E+00 +3 0.1752899952E+01 0.7001154689E+00 S 3 - 1 1.4787406 -0.2196204 - 2 0.4125649 0.2255954 - 3 0.1614751 0.9003984 +1 0.1478740622E+01 -0.2196203690E+00 +2 0.4125648801E+00 0.2255954336E+00 +3 0.1614750979E+00 0.9003984260E+00 P 3 - 1 1.4787406 0.0105876 - 2 0.4125649 0.5951670 - 3 0.1614751 0.4620010 +1 0.2319365606E+02 0.1559162750E+00 +2 0.5389706871E+01 0.6076837186E+00 +3 0.1752899952E+01 0.3919573931E+00 +P 3 +1 0.1478740622E+01 0.1058760429E-01 +2 0.4125648801E+00 0.5951670053E+00 +3 0.1614750979E+00 0.4620010120E+00 PHOSPHORUS S 3 - 1 468.3656378 0.1543289673 - 2 85.31338559 0.5353281423 - 3 23.08913156 0.4446345422 +1 0.4683656378E+03 0.1543289673E+00 +2 0.8531338559E+02 0.5353281423E+00 +3 0.2308913156E+02 0.4446345422E+00 S 3 - 1 28.0326396 -0.0999672 - 2 6.5141826 0.3995128 - 3 2.1186144 0.7001155 -P 3 - 1 28.0326396 0.1559163 - 2 6.5141826 0.6076837 - 3 2.1186144 0.3919574 +1 0.2803263958E+02 -0.9996722919E-01 +2 0.6514182577E+01 0.3995128261E+00 +3 0.2118614352E+01 0.7001154689E+00 S 3 - 1 1.7431032 -0.2196204 - 2 0.4863214 0.2255954 - 3 0.1903429 0.9003984 +1 0.1743103231E+01 -0.2196203690E+00 +2 0.4863213771E+00 0.2255954336E+00 +3 0.1903428909E+00 0.9003984260E+00 P 3 - 1 1.7431032 0.0105876 - 2 0.4863214 0.5951670 - 3 0.1903429 0.4620010 +1 0.2803263958E+02 0.1559162750E+00 +2 0.6514182577E+01 0.6076837186E+00 +3 0.2118614352E+01 0.3919573931E+00 +P 3 +1 0.1743103231E+01 0.1058760429E-01 +2 0.4863213771E+00 0.5951670053E+00 +3 0.1903428909E+00 0.4620010120E+00 SULFUR S 3 - 1 533.1257359 0.1543289673 - 2 97.10951830 0.5353281423 - 3 26.28162542 0.4446345422 +1 0.5331257359E+03 0.1543289673E+00 +2 0.9710951830E+02 0.5353281423E+00 +3 0.2628162542E+02 0.4446345422E+00 S 3 - 1 33.3297517 -0.0999672 - 2 7.7451175 0.3995128 - 3 2.5189526 0.7001155 -P 3 - 1 33.3297517 0.1559163 - 2 7.7451175 0.6076837 - 3 2.5189526 0.3919574 +1 0.3332975173E+02 -0.9996722919E-01 +2 0.7745117521E+01 0.3995128261E+00 +3 0.2518952599E+01 0.7001154689E+00 S 3 - 1 2.0291943 -0.2196204 - 2 0.5661401 0.2255954 - 3 0.2215834 0.9003984 +1 0.2029194274E+01 -0.2196203690E+00 +2 0.5661400518E+00 0.2255954336E+00 +3 0.2215833792E+00 0.9003984260E+00 P 3 - 1 2.0291943 0.0105876 - 2 0.5661401 0.5951670 - 3 0.2215834 0.4620010 +1 0.3332975173E+02 0.1559162750E+00 +2 0.7745117521E+01 0.6076837186E+00 +3 0.2518952599E+01 0.3919573931E+00 +P 3 +1 0.2029194274E+01 0.1058760429E-01 +2 0.5661400518E+00 0.5951670053E+00 +3 0.2215833792E+00 0.4620010120E+00 CHLORINE S 3 - 1 601.3456136 0.1543289673 - 2 109.5358542 0.5353281423 - 3 29.64467686 0.4446345422 +1 0.6013456136E+03 0.1543289673E+00 +2 0.1095358542E+03 0.5353281423E+00 +3 0.2964467686E+02 0.4446345422E+00 S 3 - 1 38.9604189 -0.0999672 - 2 9.0535635 0.3995128 - 3 2.9444998 0.7001155 -P 3 - 1 38.9604189 0.1559163 - 2 9.0535635 0.6076837 - 3 2.9444998 0.3919574 +1 0.3896041889E+02 -0.9996722919E-01 +2 0.9053563477E+01 0.3995128261E+00 +3 0.2944499834E+01 0.7001154689E+00 S 3 - 1 2.1293865 -0.2196204 - 2 0.5940934 0.2255954 - 3 0.2325241 0.9003984 +1 0.2129386495E+01 -0.2196203690E+00 +2 0.5940934274E+00 0.2255954336E+00 +3 0.2325241410E+00 0.9003984260E+00 P 3 - 1 2.1293865 0.0105876 - 2 0.5940934 0.5951670 - 3 0.2325241 0.4620010 +1 0.3896041889E+02 0.1559162750E+00 +2 0.9053563477E+01 0.6076837186E+00 +3 0.2944499834E+01 0.3919573931E+00 +P 3 +1 0.2129386495E+01 0.1058760429E-01 +2 0.5940934274E+00 0.5951670053E+00 +3 0.2325241410E+00 0.4620010120E+00 ARGON S 3 - 1 674.4465184 0.1543289673 - 2 122.8512753 0.5353281423 - 3 33.24834945 0.4446345422 +1 0.6744465184E+03 0.1543289673E+00 +2 0.1228512753E+03 0.5353281423E+00 +3 0.3324834945E+02 0.4446345422E+00 S 3 - 1 45.1642439 -0.0999672 - 2 10.4951990 0.3995128 - 3 3.4133644 0.7001155 -P 3 - 1 45.1642439 0.1559163 - 2 10.4951990 0.6076837 - 3 3.4133644 0.3919574 +1 0.4516424392E+02 -0.9996722919E-01 +2 0.1049519900E+02 0.3995128261E+00 +3 0.3413364448E+01 0.7001154689E+00 S 3 - 1 2.6213665 -0.2196204 - 2 0.7313546 0.2255954 - 3 0.2862472 0.9003984 +1 0.2621366518E+01 -0.2196203690E+00 +2 0.7313546050E+00 0.2255954336E+00 +3 0.2862472356E+00 0.9003984260E+00 P 3 - 1 2.6213665 0.0105876 - 2 0.7313546 0.5951670 - 3 0.2862472 0.4620010 +1 0.4516424392E+02 0.1559162750E+00 +2 0.1049519900E+02 0.6076837186E+00 +3 0.3413364448E+01 0.3919573931E+00 +P 3 +1 0.2621366518E+01 0.1058760429E-01 +2 0.7313546050E+00 0.5951670053E+00 +3 0.2862472356E+00 0.4620010120E+00 POTASSIUM S 3 - 1 771.5103681 0.1543289673 - 2 140.5315766 0.5353281423 - 3 38.03332899 0.4446345422 +1 0.7715103681E+03 0.1543289673E+00 +2 0.1405315766E+03 0.5353281423E+00 +3 0.3803332899E+02 0.4446345422E+00 S 3 - 1 52.4020398 -0.0999672 - 2 12.1771071 0.3995128 - 3 3.9603732 0.7001155 -P 3 - 1 52.4020398 0.1559163 - 2 12.1771071 0.6076837 - 3 3.9603732 0.3919574 +1 0.5240203979E+02 -0.9996722919E-01 +2 0.1217710710E+02 0.3995128261E+00 +3 0.3960373165E+01 0.7001154689E+00 S 3 - 1 3.6515840 -0.2196204 - 2 1.0187827 0.2255954 - 3 0.3987446 0.9003984 -P 3 - 1 3.6515840 0.0105876 - 2 1.0187827 0.5951670 - 3 0.3987446 0.4620010 +1 0.3651583985E+01 -0.2196203690E+00 +2 0.1018782663E+01 0.2255954336E+00 +3 0.3987446295E+00 0.9003984260E+00 S 3 - 1 0.5039823 -0.3088441 - 2 0.1860011 0.0196064 - 3 0.0821401 1.1310344 +1 0.5039822505E+00 -0.3088441214E+00 +2 0.1860011465E+00 0.1960641165E-01 +3 0.8214006743E-01 0.1131034442E+01 P 3 - 1 0.5039823 -0.1215469 - 2 0.1860011 0.5715228 - 3 0.0821401 0.5498949 +1 0.5240203979E+02 0.1559162750E+00 +2 0.1217710710E+02 0.6076837186E+00 +3 0.3960373165E+01 0.3919573931E+00 +P 3 +1 0.3651583985E+01 0.1058760429E-01 +2 0.1018782663E+01 0.5951670053E+00 +3 0.3987446295E+00 0.4620010120E+00 +P 3 +1 0.5039822505E+00 -0.1215468600E+00 +2 0.1860011465E+00 0.5715227604E+00 +3 0.8214006743E-01 0.5498949471E+00 CALCIUM S 3 - 1 854.0324951 0.1543289673 - 2 155.5630851 0.5353281423 - 3 42.10144179 0.4446345422 +1 0.8540324951E+03 0.1543289673E+00 +2 0.1555630851E+03 0.5353281423E+00 +3 0.4210144179E+02 0.4446345422E+00 S 3 - 1 59.5602994 -0.0999672 - 2 13.8405327 0.3995128 - 3 4.5013708 0.7001155 -P 3 - 1 59.5602994 0.1559163 - 2 13.8405327 0.6076837 - 3 4.5013708 0.3919574 +1 0.5956029944E+02 -0.9996722919E-01 +2 0.1384053270E+02 0.3995128261E+00 +3 0.4501370797E+01 0.7001154689E+00 S 3 - 1 4.3747063 -0.2196204 - 2 1.2205319 0.2255954 - 3 0.4777079 0.9003984 -P 3 - 1 4.3747063 0.0105876 - 2 1.2205319 0.5951670 - 3 0.4777079 0.4620010 +1 0.4374706256E+01 -0.2196203690E+00 +2 0.1220531941E+01 0.2255954336E+00 +3 0.4777079296E+00 0.9003984260E+00 S 3 - 1 0.4558490 -0.3088441 - 2 0.1682369 0.0196064 - 3 0.0742952 1.1310344 +1 0.4558489757E+00 -0.3088441214E+00 +2 0.1682369410E+00 0.1960641165E-01 +3 0.7429520696E-01 0.1131034442E+01 P 3 - 1 0.4558490 -0.1215469 - 2 0.1682369 0.5715228 - 3 0.0742952 0.5498949 +1 0.5956029944E+02 0.1559162750E+00 +2 0.1384053270E+02 0.6076837186E+00 +3 0.4501370797E+01 0.3919573931E+00 +P 3 +1 0.4374706256E+01 0.1058760429E-01 +2 0.1220531941E+01 0.5951670053E+00 +3 0.4777079296E+00 0.4620010120E+00 +P 3 +1 0.4558489757E+00 -0.1215468600E+00 +2 0.1682369410E+00 0.5715227604E+00 +3 0.7429520696E-01 0.5498949471E+00 SCANDIUM S 3 - 1 941.6624250 0.1543289673 - 2 171.5249862 0.5353281423 - 3 46.42135516 0.4446345422 +1 0.9416624250E+03 0.1543289673E+00 +2 0.1715249862E+03 0.5353281423E+00 +3 0.4642135516E+02 0.4446345422E+00 S 3 - 1 67.1766877 -0.0999672 - 2 15.6104175 0.3995128 - 3 5.0769923 0.7001155 -P 3 - 1 67.1766877 0.1559163 - 2 15.6104175 0.6076837 - 3 5.0769923 0.3919574 +1 0.6717668771E+02 -0.9996722919E-01 +2 0.1561041754E+02 0.3995128261E+00 +3 0.5076992278E+01 0.7001154689E+00 S 3 - 1 4.6981592 -0.2277635 - 2 1.4330883 0.2175436 - 3 0.5529300 0.9166770 -P 3 - 1 4.6981592 0.0049515 - 2 1.4330883 0.5777665 - 3 0.5529300 0.4846460 +1 0.4698159231E+01 -0.2277635023E+00 +2 0.1433088313E+01 0.2175436044E+00 +3 0.5529300235E+00 0.9166769611E+00 S 3 - 1 0.6309328 -0.3088441 - 2 0.2328539 0.0196064 - 3 0.1028307 1.1310344 +1 0.6309328384E+00 -0.3088441214E+00 +2 0.2328538976E+00 0.1960641165E-01 +3 0.1028307363E+00 0.1131034442E+01 P 3 - 1 0.6309328 -0.1215469 - 2 0.2328539 0.5715228 - 3 0.1028307 0.5498949 +1 0.6717668771E+02 0.1559162750E+00 +2 0.1561041754E+02 0.6076837186E+00 +3 0.5076992278E+01 0.3919573931E+00 +P 3 +1 0.4698159231E+01 0.4951511155E-02 +2 0.1433088313E+01 0.5777664691E+00 +3 0.5529300235E+00 0.4846460366E+00 +P 3 +1 0.6309328384E+00 -0.1215468600E+00 +2 0.2328538976E+00 0.5715227604E+00 +3 0.1028307363E+00 0.5498949471E+00 D 3 - 1 0.5517000679 0.2197679508 - 2 0.1682861055 0.6555473627 - 3 0.0649300112 0.2865732590 +1 0.5517000679E+00 0.2197679508E+00 +2 0.1682861055E+00 0.6555473627E+00 +3 0.6493001120E-01 0.2865732590E+00 TITANIUM S 3 - 1 1033.5712450 0.1543289673 - 2 188.2662926 0.5353281423 - 3 50.95220601 0.4446345422 +1 0.1033571245E+04 0.1543289673E+00 +2 0.1882662926E+03 0.5353281423E+00 +3 0.5095220601E+02 0.4446345422E+00 S 3 - 1 75.2512046 -0.0999672 - 2 17.4867616 0.3995128 - 3 5.6872376 0.7001155 -P 3 - 1 75.2512046 0.1559163 - 2 17.4867616 0.6076837 - 3 5.6872376 0.3919574 +1 0.7525120460E+02 -0.9996722919E-01 +2 0.1748676162E+02 0.3995128261E+00 +3 0.5687237606E+01 0.7001154689E+00 S 3 - 1 5.3955355 -0.2277635 - 2 1.6458103 0.2175436 - 3 0.6350048 0.9166770 -P 3 - 1 5.3955355 0.0049515 - 2 1.6458103 0.5777665 - 3 0.6350048 0.4846460 +1 0.5395535474E+01 -0.2277635023E+00 +2 0.1645810296E+01 0.2175436044E+00 +3 0.6350047773E+00 0.9166769611E+00 S 3 - 1 0.7122640 -0.3088441 - 2 0.2628702 0.0196064 - 3 0.1160863 1.1310344 +1 0.7122640246E+00 -0.3088441214E+00 +2 0.2628702203E+00 0.1960641165E-01 +3 0.1160862609E+00 0.1131034442E+01 P 3 - 1 0.7122640 -0.1215469 - 2 0.2628702 0.5715228 - 3 0.1160863 0.5498949 +1 0.7525120460E+02 0.1559162750E+00 +2 0.1748676162E+02 0.6076837186E+00 +3 0.5687237606E+01 0.3919573931E+00 +P 3 +1 0.5395535474E+01 0.4951511155E-02 +2 0.1645810296E+01 0.5777664691E+00 +3 0.6350047773E+00 0.4846460366E+00 +P 3 +1 0.7122640246E+00 -0.1215468600E+00 +2 0.2628702203E+00 0.5715227604E+00 +3 0.1160862609E+00 0.5498949471E+00 D 3 - 1 1.645981194 0.2197679508 - 2 0.502076728 0.6555473627 - 3 0.193716810 0.2865732590 +1 0.1645981194E+01 0.2197679508E+00 +2 0.5020767279E+00 0.6555473627E+00 +3 0.1937168103E+00 0.2865732590E+00 VANADIUM S 3 - 1 1130.7625170 0.1543289673 - 2 205.9698041 0.5353281423 - 3 55.74346711 0.4446345422 +1 0.1130762517E+04 0.1543289673E+00 +2 0.2059698041E+03 0.5353281423E+00 +3 0.5574346711E+02 0.4446345422E+00 S 3 - 1 83.7838501 -0.0999672 - 2 19.4695649 0.3995128 - 3 6.3321068 0.7001155 -P 3 - 1 83.7838501 0.1559163 - 2 19.4695649 0.6076837 - 3 6.3321068 0.3919574 +1 0.8378385011E+02 -0.9996722919E-01 +2 0.1946956493E+02 0.3995128261E+00 +3 0.6332106784E+01 0.7001154689E+00 S 3 - 1 6.1411513 -0.2277635 - 2 1.8732469 0.2175436 - 3 0.7227569 0.9166770 -P 3 - 1 6.1411513 0.0049515 - 2 1.8732469 0.5777665 - 3 0.7227569 0.4846460 +1 0.6141151276E+01 -0.2277635023E+00 +2 0.1873246881E+01 0.2175436044E+00 +3 0.7227568825E+00 0.9166769611E+00 S 3 - 1 0.7122640 -0.3088441 - 2 0.2628702 0.0196064 - 3 0.1160863 1.1310344 +1 0.7122640246E+00 -0.3088441214E+00 +2 0.2628702203E+00 0.1960641165E-01 +3 0.1160862609E+00 0.1131034442E+01 P 3 - 1 0.7122640 -0.1215469 - 2 0.2628702 0.5715228 - 3 0.1160863 0.5498949 +1 0.8378385011E+02 0.1559162750E+00 +2 0.1946956493E+02 0.6076837186E+00 +3 0.6332106784E+01 0.3919573931E+00 +P 3 +1 0.6141151276E+01 0.4951511155E-02 +2 0.1873246881E+01 0.5777664691E+00 +3 0.7227568825E+00 0.4846460366E+00 +P 3 +1 0.7122640246E+00 -0.1215468600E+00 +2 0.2628702203E+00 0.5715227604E+00 +3 0.1160862609E+00 0.5498949471E+00 D 3 - 1 2.964817927 0.2197679508 - 2 0.9043639676 0.6555473627 - 3 0.3489317337 0.2865732590 +1 0.2964817927E+01 0.2197679508E+00 +2 0.9043639676E+00 0.6555473627E+00 +3 0.3489317337E+00 0.2865732590E+00 CHROMIUM S 3 - 1 1232.3204500 0.1543289673 - 2 224.4687082 0.5353281423 - 3 60.74999251 0.4446345422 +1 0.1232320450E+04 0.1543289673E+00 +2 0.2244687082E+03 0.5353281423E+00 +3 0.6074999251E+02 0.4446345422E+00 S 3 - 1 92.7746242 -0.0999672 - 2 21.5588275 0.3995128 - 3 7.0115998 0.7001155 -P 3 - 1 92.7746242 0.1559163 - 2 21.5588275 0.6076837 - 3 7.0115998 0.3919574 +1 0.9277462423E+02 -0.9996722919E-01 +2 0.2155882749E+02 0.3995128261E+00 +3 0.7011599810E+01 0.7001154689E+00 S 3 - 1 6.8994881 -0.2277635 - 2 2.1045638 0.2175436 - 3 0.8120061 0.9166770 -P 3 - 1 6.8994881 0.0049515 - 2 2.1045638 0.5777665 - 3 0.8120061 0.4846460 +1 0.6899488096E+01 -0.2277635023E+00 +2 0.2104563782E+01 0.2175436044E+00 +3 0.8120061343E+00 0.9166769611E+00 S 3 - 1 0.7547781 -0.3088441 - 2 0.2785606 0.0196064 - 3 0.1230153 1.1310344 +1 0.7547780537E+00 -0.3088441214E+00 +2 0.2785605708E+00 0.1960641165E-01 +3 0.1230152851E+00 0.1131034442E+01 P 3 - 1 0.7547781 -0.1215469 - 2 0.2785606 0.5715228 - 3 0.1230153 0.5498949 +1 0.9277462423E+02 0.1559162750E+00 +2 0.2155882749E+02 0.6076837186E+00 +3 0.7011599810E+01 0.3919573931E+00 +P 3 +1 0.6899488096E+01 0.4951511155E-02 +2 0.2104563782E+01 0.5777664691E+00 +3 0.8120061343E+00 0.4846460366E+00 +P 3 +1 0.7547780537E+00 -0.1215468600E+00 +2 0.2785605708E+00 0.5715227604E+00 +3 0.1230152851E+00 0.5498949471E+00 D 3 - 1 4.241479241 0.2197679508 - 2 1.293786360 0.6555473627 - 3 0.4991829993 0.2865732590 +1 0.4241479241E+01 0.2197679508E+00 +2 0.1293786360E+01 0.6555473627E+00 +3 0.4991829993E+00 0.2865732590E+00 MANGANESE S 3 - 1 1337.1532660 0.1543289673 - 2 243.5641365 0.5353281423 - 3 65.91796062 0.4446345422 +1 0.1337153266E+04 0.1543289673E+00 +2 0.2435641365E+03 0.5353281423E+00 +3 0.6591796062E+02 0.4446345422E+00 S 3 - 1 102.0220021 -0.0999672 - 2 23.7077192 0.3995128 - 3 7.7104861 0.7001155 -P 3 - 1 102.0220021 0.1559163 - 2 23.7077192 0.6076837 - 3 7.7104861 0.3919574 +1 0.1020220021E+03 -0.9996722919E-01 +2 0.2370771923E+02 0.3995128261E+00 +3 0.7710486098E+01 0.7001154689E+00 S 3 - 1 7.7019609 -0.2277635 - 2 2.3493436 0.2175436 - 3 0.9064498 0.9166770 -P 3 - 1 7.7019609 0.0049515 - 2 2.3493436 0.5777665 - 3 0.9064498 0.4846460 +1 0.7701960922E+01 -0.2277635023E+00 +2 0.2349343572E+01 0.2175436044E+00 +3 0.9064497869E+00 0.9166769611E+00 S 3 - 1 0.6709823 -0.3088441 - 2 0.2476347 0.0196064 - 3 0.1093581 1.1310344 +1 0.6709822861E+00 -0.3088441214E+00 +2 0.2476346626E+00 0.1960641165E-01 +3 0.1093580779E+00 0.1131034442E+01 P 3 - 1 0.6709823 -0.1215469 - 2 0.2476347 0.5715228 - 3 0.1093581 0.5498949 +1 0.1020220021E+03 0.1559162750E+00 +2 0.2370771923E+02 0.6076837186E+00 +3 0.7710486098E+01 0.3919573931E+00 +P 3 +1 0.7701960922E+01 0.4951511155E-02 +2 0.2349343572E+01 0.5777664691E+00 +3 0.9064497869E+00 0.4846460366E+00 +P 3 +1 0.6709822861E+00 -0.1215468600E+00 +2 0.2476346626E+00 0.5715227604E+00 +3 0.1093580779E+00 0.5498949471E+00 D 3 - 1 5.426950461 0.2197679508 - 2 1.655392868 0.6555473627 - 3 0.638702032 0.2865732590 +1 0.5426950461E+01 0.2197679508E+00 +2 0.1655392868E+01 0.6555473627E+00 +3 0.6387020316E+00 0.2865732590E+00 IRON S 3 - 1 1447.4004110 0.1543289673 - 2 263.6457916 0.5353281423 - 3 71.35284019 0.4446345422 +1 0.1447400411E+04 0.1543289673E+00 +2 0.2636457916E+03 0.5353281423E+00 +3 0.7135284019E+02 0.4446345422E+00 S 3 - 1 111.9194891 -0.0999672 - 2 26.0076824 0.3995128 - 3 8.4585055 0.7001155 -P 3 - 1 111.9194891 0.1559163 - 2 26.0076824 0.6076837 - 3 8.4585055 0.3919574 +1 0.1119194891E+03 -0.9996722919E-01 +2 0.2600768236E+02 0.3995128261E+00 +3 0.8458505490E+01 0.7001154689E+00 S 3 - 1 8.5485698 -0.2277635 - 2 2.6075863 0.2175436 - 3 1.0060878 0.9166770 -P 3 - 1 8.5485698 0.0049515 - 2 2.6075863 0.5777665 - 3 1.0060878 0.4846460 +1 0.8548569754E+01 -0.2277635023E+00 +2 0.2607586250E+01 0.2175436044E+00 +3 0.1006087840E+01 0.9166769611E+00 S 3 - 1 0.5921157 -0.3088441 - 2 0.2185279 0.0196064 - 3 0.0965042 1.1310344 +1 0.5921156814E+00 -0.3088441214E+00 +2 0.2185279254E+00 0.1960641165E-01 +3 0.9650423590E-01 0.1131034442E+01 P 3 - 1 0.5921157 -0.1215469 - 2 0.2185279 0.5715228 - 3 0.0965042 0.5498949 +1 0.1119194891E+03 0.1559162750E+00 +2 0.2600768236E+02 0.6076837186E+00 +3 0.8458505490E+01 0.3919573931E+00 +P 3 +1 0.8548569754E+01 0.4951511155E-02 +2 0.2607586250E+01 0.5777664691E+00 +3 0.1006087840E+01 0.4846460366E+00 +P 3 +1 0.5921156814E+00 -0.1215468600E+00 +2 0.2185279254E+00 0.5715227604E+00 +3 0.9650423590E-01 0.5498949471E+00 D 3 - 1 6.411803475 0.2197679508 - 2 1.955804428 0.6555473627 - 3 0.754610151 0.2865732590 +1 0.6411803475E+01 0.2197679508E+00 +2 0.1955804428E+01 0.6555473627E+00 +3 0.7546101508E+00 0.2865732590E+00 COBALT S 3 - 1 1557.2987040 0.1543289673 - 2 283.6639029 0.5353281423 - 3 76.77052234 0.4446345422 +1 0.1560834670E+04 0.1543289673E+00 +2 0.2843079835E+03 0.5353281423E+00 +3 0.7694483567E+02 0.4446345422E+00 S 3 - 1 121.8344741 -0.0999672 - 2 28.3117116 0.3995128 - 3 9.2078473 0.7001155 -P 3 - 1 121.8344741 0.1559163 - 2 28.3117116 0.6076837 - 3 9.2078473 0.3919574 +1 0.1222751047E+03 -0.9996722919E-01 +2 0.2841410473E+02 0.3995128261E+00 +3 0.9241148731E+01 0.7001154689E+00 S 3 - 1 9.4808517 -0.2277635 - 2 2.8919620 0.2175436 - 3 1.1158088 0.9166770 -P 3 - 1 9.4808517 0.0049515 - 2 2.8919620 0.5777665 - 3 1.1158088 0.4846460 +1 0.9439314590E+01 -0.2277635023E+00 +2 0.2879291816E+01 0.2175436044E+00 +3 0.1110920295E+01 0.9166769611E+00 S 3 - 1 0.5921157 -0.3088441 - 2 0.2185279 0.0196064 - 3 0.0965042 1.1310344 +1 0.5921156814E+00 -0.3088441214E+00 +2 0.2185279254E+00 0.1960641165E-01 +3 0.9650423590E-01 0.1131034442E+01 P 3 - 1 0.5921157 -0.1215469 - 2 0.2185279 0.5715228 - 3 0.0965042 0.5498949 +1 0.1222751047E+03 0.1559162750E+00 +2 0.2841410473E+02 0.6076837186E+00 +3 0.9241148731E+01 0.3919573931E+00 +P 3 +1 0.9439314590E+01 0.4951511155E-02 +2 0.2879291816E+01 0.5777664691E+00 +3 0.1110920295E+01 0.4846460366E+00 +P 3 +1 0.5921156814E+00 -0.1215468600E+00 +2 0.2185279254E+00 0.5715227604E+00 +3 0.9650423590E-01 0.5498949471E+00 D 3 - 1 7.664527389 0.2197679508 - 2 2.337925151 0.6555473627 - 3 0.902044205 0.2865732590 +1 0.7664527389E+01 0.2197679508E+00 +2 0.2337925151E+01 0.6555473627E+00 +3 0.9020442052E+00 0.2865732590E+00 NICKEL S 3 - 1 1679.7710280 0.1543289673 - 2 305.9723896 0.5353281423 - 3 82.80806943 0.4446345422 +1 0.1679771028E+04 0.1543289673E+00 +2 0.3059723896E+03 0.5353281423E+00 +3 0.8280806943E+02 0.4446345422E+00 S 3 - 1 132.8588899 -0.0999672 - 2 30.8735488 0.3995128 - 3 10.0410363 0.7001155 -P 3 - 1 132.8588899 0.1559163 - 2 30.8735488 0.6076837 - 3 10.0410363 0.3919574 +1 0.1328588899E+03 -0.9996722919E-01 +2 0.3087354878E+02 0.3995128261E+00 +3 0.1004103627E+02 0.7001154689E+00 S 3 - 1 10.3307434 -0.2277635 - 2 3.1512060 0.2175436 - 3 1.2158332 0.9166770 -P 3 - 1 10.3307434 0.0049515 - 2 3.1512060 0.5777665 - 3 1.2158332 0.4846460 +1 0.1033074335E+02 -0.2277635023E+00 +2 0.3151206003E+01 0.2175436044E+00 +3 0.1215833241E+01 0.9166769611E+00 S 3 - 1 0.6309328 -0.3088441 - 2 0.2328539 0.0196064 - 3 0.1028307 1.1310344 +1 0.6309328384E+00 -0.3088441214E+00 +2 0.2328538976E+00 0.1960641165E-01 +3 0.1028307363E+00 0.1131034442E+01 P 3 - 1 0.6309328 -0.1215469 - 2 0.2328539 0.5715228 - 3 0.1028307 0.5498949 +1 0.1328588899E+03 0.1559162750E+00 +2 0.3087354878E+02 0.6076837186E+00 +3 0.1004103627E+02 0.3919573931E+00 +P 3 +1 0.1033074335E+02 0.4951511155E-02 +2 0.3151206003E+01 0.5777664691E+00 +3 0.1215833241E+01 0.4846460366E+00 +P 3 +1 0.6309328384E+00 -0.1215468600E+00 +2 0.2328538976E+00 0.5715227604E+00 +3 0.1028307363E+00 0.5498949471E+00 D 3 - 1 8.627722755 0.2197679508 - 2 2.631730438 0.6555473627 - 3 1.015403419 0.2865732590 +1 0.8627722755E+01 0.2197679508E+00 +2 0.2631730438E+01 0.6555473627E+00 +3 0.1015403419E+01 0.2865732590E+00 COPPER S 3 - 1 1801.8067300 0.1543289673 - 2 328.2013450 0.5353281423 - 3 88.82409228 0.4446345422 +1 0.1801806730E+04 0.1543289673E+00 +2 0.3282013450E+03 0.5353281423E+00 +3 0.8882409228E+02 0.4446345422E+00 S 3 - 1 144.1212184 -0.0999672 - 2 33.4906717 0.3995128 - 3 10.8922059 0.7001155 -P 3 - 1 144.1212184 0.1559163 - 2 33.4906717 0.6076837 - 3 10.8922059 0.3919574 +1 0.1441212184E+03 -0.9996722919E-01 +2 0.3349067173E+02 0.3995128261E+00 +3 0.1089220588E+02 0.7001154689E+00 S 3 - 1 11.3077540 -0.2277635 - 2 3.4492254 0.2175436 - 3 1.3308184 0.9166770 -P 3 - 1 11.3077540 0.0049515 - 2 3.4492254 0.5777665 - 3 1.3308184 0.4846460 +1 0.1130775402E+02 -0.2277635023E+00 +2 0.3449225397E+01 0.2175436044E+00 +3 0.1330818388E+01 0.9166769611E+00 S 3 - 1 0.6309328 -0.3088441 - 2 0.2328539 0.0196064 - 3 0.1028307 1.1310344 +1 0.6309328384E+00 -0.3088441214E+00 +2 0.2328538976E+00 0.1960641165E-01 +3 0.1028307363E+00 0.1131034442E+01 P 3 - 1 0.6309328 -0.1215469 - 2 0.2328539 0.5715228 - 3 0.1028307 0.5498949 +1 0.1441212184E+03 0.1559162750E+00 +2 0.3349067173E+02 0.6076837186E+00 +3 0.1089220588E+02 0.3919573931E+00 +P 3 +1 0.1130775402E+02 0.4951511155E-02 +2 0.3449225397E+01 0.5777664691E+00 +3 0.1330818388E+01 0.4846460366E+00 +P 3 +1 0.6309328384E+00 -0.1215468600E+00 +2 0.2328538976E+00 0.5715227604E+00 +3 0.1028307363E+00 0.5498949471E+00 D 3 - 1 9.647911930 0.2197679508 - 2 2.942920654 0.6555473627 - 3 1.135470278 0.2865732590 +1 0.9647911930E+01 0.2197679508E+00 +2 0.2942920654E+01 0.6555473627E+00 +3 0.1135470278E+01 0.2865732590E+00 ZINC S 3 - 1 1929.4323010 0.1543289673 - 2 351.4485021 0.5353281423 - 3 95.11568021 0.4446345422 +1 0.1929432301E+04 0.1543289673E+00 +2 0.3514485021E+03 0.5353281423E+00 +3 0.9511568021E+02 0.4446345422E+00 S 3 - 1 155.8416755 -0.0999672 - 2 36.2142539 0.3995128 - 3 11.7779993 0.7001155 -P 3 - 1 155.8416755 0.1559163 - 2 36.2142539 0.6076837 - 3 11.7779993 0.3919574 +1 0.1558416755E+03 -0.9996722919E-01 +2 0.3621425391E+02 0.3995128261E+00 +3 0.1177799934E+02 0.7001154689E+00 S 3 - 1 12.2815274 -0.2277635 - 2 3.7462573 0.2175436 - 3 1.4454225 0.9166770 -P 3 - 1 12.2815274 0.0049515 - 2 3.7462573 0.5777665 - 3 1.4454225 0.4846460 +1 0.1228152744E+02 -0.2277635023E+00 +2 0.3746257327E+01 0.2175436044E+00 +3 0.1445422541E+01 0.9166769611E+00 S 3 - 1 0.8897139 -0.3088441 - 2 0.3283604 0.0196064 - 3 0.1450074 1.1310344 +1 0.8897138854E+00 -0.3088441214E+00 +2 0.3283603790E+00 0.1960641165E-01 +3 0.1450074055E+00 0.1131034442E+01 P 3 - 1 0.8897139 -0.1215469 - 2 0.3283604 0.5715228 - 3 0.1450074 0.5498949 +1 0.1558416755E+03 0.1559162750E+00 +2 0.3621425391E+02 0.6076837186E+00 +3 0.1177799934E+02 0.3919573931E+00 +P 3 +1 0.1228152744E+02 0.4951511155E-02 +2 0.3746257327E+01 0.5777664691E+00 +3 0.1445422541E+01 0.4846460366E+00 +P 3 +1 0.8897138854E+00 -0.1215468600E+00 +2 0.3283603790E+00 0.5715227604E+00 +3 0.1450074055E+00 0.5498949471E+00 D 3 - 1 10.94737077 0.2197679508 - 2 3.339297018 0.6555473627 - 3 1.288404602 0.2865732590 +1 0.1094737077E+02 0.2197679508E+00 +2 0.3339297018E+01 0.6555473627E+00 +3 0.1288404602E+01 0.2865732590E+00 GALLIUM S 3 - 1 2061.4245320 0.1543289673 - 2 375.4910517 0.5353281423 - 3 101.6225324 0.4446345422 +1 0.2061424532E+04 0.1543289673E+00 +2 0.3754910517E+03 0.5353281423E+00 +3 0.1016225324E+03 0.4446345422E+00 S 3 - 1 167.7618680 -0.0999672 - 2 38.9842503 0.3995128 - 3 12.6788881 0.7001155 -P 3 - 1 167.7618680 0.1559163 - 2 38.9842503 0.6076837 - 3 12.6788881 0.3919574 +1 0.1677618680E+03 -0.9996722919E-01 +2 0.3898425028E+02 0.3995128261E+00 +3 0.1267888813E+02 0.7001154689E+00 S 3 - 1 12.6150552 -0.2277635 - 2 3.8479939 0.2175436 - 3 1.4846757 0.9166770 -P 3 - 1 12.6150552 0.0049515 - 2 3.8479939 0.5777665 - 3 1.4846757 0.4846460 +1 0.1261505520E+02 -0.2277635023E+00 +2 0.3847993927E+01 0.2175436044E+00 +3 0.1484675684E+01 0.9166769611E+00 S 3 - 1 0.7985244 -0.3088441 - 2 0.2947057 0.0196064 - 3 0.1301452 1.1310344 +1 0.7985243736E+00 -0.3088441214E+00 +2 0.2947057141E+00 0.1960641165E-01 +3 0.1301451506E+00 0.1131034442E+01 P 3 - 1 0.7985244 -0.1215469 - 2 0.2947057 0.5715228 - 3 0.1301452 0.5498949 +1 0.1677618680E+03 0.1559162750E+00 +2 0.3898425028E+02 0.6076837186E+00 +3 0.1267888813E+02 0.3919573931E+00 +P 3 +1 0.1261505520E+02 0.4951511155E-02 +2 0.3847993927E+01 0.5777664691E+00 +3 0.1484675684E+01 0.4846460366E+00 +P 3 +1 0.7985243736E+00 -0.1215468600E+00 +2 0.2947057141E+00 0.5715227604E+00 +3 0.1301451506E+00 0.5498949471E+00 D 3 - 1 12.61505520 0.2197679508 - 2 3.847993927 0.6555473627 - 3 1.484675684 0.2865732590 +1 0.1261505520E+02 0.2197679508E+00 +2 0.3847993927E+01 0.6555473627E+00 +3 0.1484675684E+01 0.2865732590E+00 GERMANIUM S 3 - 1 2196.3842290 0.1543289673 - 2 400.0741292 0.5353281423 - 3 108.2756726 0.4446345422 +1 0.2196384229E+04 0.1543289673E+00 +2 0.4000741292E+03 0.5353281423E+00 +3 0.1082756726E+03 0.4446345422E+00 S 3 - 1 180.3890380 -0.0999672 - 2 41.9185330 0.3995128 - 3 13.6332079 0.7001155 -P 3 - 1 180.3890380 0.1559163 - 2 41.9185330 0.6076837 - 3 13.6332079 0.3919574 +1 0.1803890380E+03 -0.9996722919E-01 +2 0.4191853304E+02 0.3995128261E+00 +3 0.1363320795E+02 0.7001154689E+00 S 3 - 1 14.1966562 -0.2277635 - 2 4.3304326 0.2175436 - 3 1.6708155 0.9166770 -P 3 - 1 14.1966562 0.0049515 - 2 4.3304326 0.5777665 - 3 1.6708155 0.4846460 +1 0.1419665619E+02 -0.2277635023E+00 +2 0.4330432640E+01 0.2175436044E+00 +3 0.1670815538E+01 0.9166769611E+00 S 3 - 1 0.9858326 -0.3088441 - 2 0.3638342 0.0196064 - 3 0.1606730 1.1310344 +1 0.9858325600E+00 -0.3088441214E+00 +2 0.3638342150E+00 0.1960641165E-01 +3 0.1606730254E+00 0.1131034442E+01 P 3 - 1 0.9858326 -0.1215469 - 2 0.3638342 0.5715228 - 3 0.1606730 0.5498949 +1 0.1803890380E+03 0.1559162750E+00 +2 0.4191853304E+02 0.6076837186E+00 +3 0.1363320795E+02 0.3919573931E+00 +P 3 +1 0.1419665619E+02 0.4951511155E-02 +2 0.4330432640E+01 0.5777664691E+00 +3 0.1670815538E+01 0.4846460366E+00 +P 3 +1 0.9858325600E+00 -0.1215468600E+00 +2 0.3638342150E+00 0.5715227604E+00 +3 0.1606730254E+00 0.5498949471E+00 D 3 - 1 14.19665619 0.2197679508 - 2 4.330432640 0.6555473627 - 3 1.670815538 0.2865732590 +1 0.1419665619E+02 0.2197679508E+00 +2 0.4330432640E+01 0.6555473627E+00 +3 0.1670815538E+01 0.2865732590E+00 ARSENIC S 3 - 1 2337.0656730 0.1543289673 - 2 425.6994298 0.5353281423 - 3 115.2108790 0.4446345422 +1 0.2337065673E+04 0.1543289673E+00 +2 0.4256994298E+03 0.5353281423E+00 +3 0.1152108790E+03 0.4446345422E+00 S 3 - 1 193.1970535 -0.0999672 - 2 44.8948404 0.3995128 - 3 14.6011955 0.7001155 -P 3 - 1 193.1970535 0.1559163 - 2 44.8948404 0.6076837 - 3 14.6011955 0.3919574 +1 0.1931970535E+03 -0.9996722919E-01 +2 0.4489484040E+02 0.3995128261E+00 +3 0.1460119548E+02 0.7001154689E+00 S 3 - 1 15.8716358 -0.2277635 - 2 4.8413548 0.2175436 - 3 1.8679452 0.9166770 -P 3 - 1 15.8716358 0.0049515 - 2 4.8413548 0.5777665 - 3 1.8679452 0.4846460 +1 0.1587163584E+02 -0.2277635023E+00 +2 0.4841354819E+01 0.2175436044E+00 +3 0.1867945198E+01 0.9166769611E+00 S 3 - 1 1.1076815 -0.3088441 - 2 0.4088041 0.0196064 - 3 0.1805322 1.1310344 +1 0.1107681464E+01 -0.3088441214E+00 +2 0.4088041239E+00 0.1960641165E-01 +3 0.1805322114E+00 0.1131034442E+01 P 3 - 1 1.1076815 -0.1215469 - 2 0.4088041 0.5715228 - 3 0.1805322 0.5498949 +1 0.1931970535E+03 0.1559162750E+00 +2 0.4489484040E+02 0.6076837186E+00 +3 0.1460119548E+02 0.3919573931E+00 +P 3 +1 0.1587163584E+02 0.4951511155E-02 +2 0.4841354819E+01 0.5777664691E+00 +3 0.1867945198E+01 0.4846460366E+00 +P 3 +1 0.1107681464E+01 -0.1215468600E+00 +2 0.4088041239E+00 0.5715227604E+00 +3 0.1805322114E+00 0.5498949471E+00 D 3 - 1 15.87163584 0.2197679508 - 2 4.841354819 0.6555473627 - 3 1.867945198 0.2865732590 +1 0.1587163584E+02 0.2197679508E+00 +2 0.4841354819E+01 0.6555473627E+00 +3 0.1867945198E+01 0.2865732590E+00 SELENIUM S 3 - 1 2480.6268140 0.1543289673 - 2 451.8492708 0.5353281423 - 3 122.2880464 0.4446345422 +1 0.2480626814E+04 0.1543289673E+00 +2 0.4518492708E+03 0.5353281423E+00 +3 0.1222880464E+03 0.4446345422E+00 S 3 - 1 206.1578780 -0.0999672 - 2 47.9066573 0.3995128 - 3 15.5807318 0.7001155 -P 3 - 1 206.1578780 0.1559163 - 2 47.9066573 0.6076837 - 3 15.5807318 0.3919574 +1 0.2061578780E+03 -0.9996722919E-01 +2 0.4790665727E+02 0.3995128261E+00 +3 0.1558073180E+02 0.7001154689E+00 S 3 - 1 17.6399941 -0.2277635 - 2 5.3807605 0.2175436 - 3 2.0760647 0.9166770 -P 3 - 1 17.6399941 0.0049515 - 2 5.3807605 0.5777665 - 3 2.0760647 0.4846460 +1 0.1763999414E+02 -0.2277635023E+00 +2 0.5380760465E+01 0.2175436044E+00 +3 0.2076064666E+01 0.9166769611E+00 S 3 - 1 1.2146443 -0.3088441 - 2 0.4482801 0.0196064 - 3 0.1979652 1.1310344 +1 0.1214644297E+01 -0.3088441214E+00 +2 0.4482801363E+00 0.1960641165E-01 +3 0.1979652346E+00 0.1131034442E+01 P 3 - 1 1.2146443 -0.1215469 - 2 0.4482801 0.5715228 - 3 0.1979652 0.5498949 +1 0.2061578780E+03 0.1559162750E+00 +2 0.4790665727E+02 0.6076837186E+00 +3 0.1558073180E+02 0.3919573931E+00 +P 3 +1 0.1763999414E+02 0.4951511155E-02 +2 0.5380760465E+01 0.5777664691E+00 +3 0.2076064666E+01 0.4846460366E+00 +P 3 +1 0.1214644297E+01 -0.1215468600E+00 +2 0.4482801363E+00 0.5715227604E+00 +3 0.1979652346E+00 0.5498949471E+00 D 3 - 1 17.63999414 0.2197679508 - 2 5.380760465 0.6555473627 - 3 2.076064666 0.2865732590 +1 0.1763999414E+02 0.2197679508E+00 +2 0.5380760465E+01 0.6555473627E+00 +3 0.2076064666E+01 0.2865732590E+00 BROMINE S 3 - 1 2629.9974710 0.1543289673 - 2 479.0573224 0.5353281423 - 3 129.6516070 0.4446345422 +1 0.2629997471E+04 0.1543289673E+00 +2 0.4790573224E+03 0.5353281423E+00 +3 0.1296516070E+03 0.4446345422E+00 S 3 - 1 219.8350255 -0.0999672 - 2 51.0849322 0.3995128 - 3 16.6144055 0.7001155 -P 3 - 1 219.8350255 0.1559163 - 2 51.0849322 0.6076837 - 3 16.6144055 0.3919574 +1 0.2198350255E+03 -0.9996722919E-01 +2 0.5108493222E+02 0.3995128261E+00 +3 0.1661440546E+02 0.7001154689E+00 S 3 - 1 19.5017311 -0.2277635 - 2 5.9486496 0.2175436 - 3 2.2951739 0.9166770 -P 3 - 1 19.5017311 0.0049515 - 2 5.9486496 0.5777665 - 3 2.2951739 0.4846460 +1 0.1950173109E+02 -0.2277635023E+00 +2 0.5948649577E+01 0.2175436044E+00 +3 0.2295173940E+01 0.9166769611E+00 S 3 - 1 1.3960375 -0.3088441 - 2 0.5152256 0.0196064 - 3 0.2275291 1.1310344 +1 0.1396037488E+01 -0.3088441214E+00 +2 0.5152256318E+00 0.1960641165E-01 +3 0.2275290713E+00 0.1131034442E+01 P 3 - 1 1.3960375 -0.1215469 - 2 0.5152256 0.5715228 - 3 0.2275291 0.5498949 +1 0.2198350255E+03 0.1559162750E+00 +2 0.5108493222E+02 0.6076837186E+00 +3 0.1661440546E+02 0.3919573931E+00 +P 3 +1 0.1950173109E+02 0.4951511155E-02 +2 0.5948649577E+01 0.5777664691E+00 +3 0.2295173940E+01 0.4846460366E+00 +P 3 +1 0.1396037488E+01 -0.1215468600E+00 +2 0.5152256318E+00 0.5715227604E+00 +3 0.2275290713E+00 0.5498949471E+00 D 3 - 1 19.50173109 0.2197679508 - 2 5.948649577 0.6555473627 - 3 2.295173940 0.2865732590 +1 0.1950173109E+02 0.2197679508E+00 +2 0.5948649577E+01 0.6555473627E+00 +3 0.2295173940E+01 0.2865732590E+00 KRYPTON S 3 - 1 2782.1600550 0.1543289673 - 2 506.7739270 0.5353281423 - 3 137.1528019 0.4446345422 +1 0.2782160055E+04 0.1543289673E+00 +2 0.5067739270E+03 0.5353281423E+00 +3 0.1371528019E+03 0.4446345422E+00 S 3 - 1 233.9514118 -0.0999672 - 2 54.3652768 0.3995128 - 3 17.6812753 0.7001155 -P 3 - 1 233.9514118 0.1559163 - 2 54.3652768 0.6076837 - 3 17.6812753 0.3919574 +1 0.2339514118E+03 -0.9996722919E-01 +2 0.5436527681E+02 0.3995128261E+00 +3 0.1768127533E+02 0.7001154689E+00 S 3 - 1 21.4568467 -0.2277635 - 2 6.5450222 0.2175436 - 3 2.5252730 0.9166770 -P 3 - 1 21.4568467 0.0049515 - 2 6.5450222 0.5777665 - 3 2.5252730 0.4846460 +1 0.2145684671E+02 -0.2277635023E+00 +2 0.6545022156E+01 0.2175436044E+00 +3 0.2525273021E+01 0.9166769611E+00 S 3 - 1 1.5900493 -0.3088441 - 2 0.5868282 0.0196064 - 3 0.2591495 1.1310344 +1 0.1590049336E+01 -0.3088441214E+00 +2 0.5868282053E+00 0.1960641165E-01 +3 0.2591495227E+00 0.1131034442E+01 P 3 - 1 1.5900493 -0.1215469 - 2 0.5868282 0.5715228 - 3 0.2591495 0.5498949 +1 0.2339514118E+03 0.1559162750E+00 +2 0.5436527681E+02 0.6076837186E+00 +3 0.1768127533E+02 0.3919573931E+00 +P 3 +1 0.2145684671E+02 0.4951511155E-02 +2 0.6545022156E+01 0.5777664691E+00 +3 0.2525273021E+01 0.4846460366E+00 +P 3 +1 0.1590049336E+01 -0.1215468600E+00 +2 0.5868282053E+00 0.5715227604E+00 +3 0.2591495227E+00 0.5498949471E+00 D 3 - 1 21.45684671 0.2197679508 - 2 6.545022156 0.6555473627 - 3 2.525273021 0.2865732590 +1 0.2145684671E+02 0.2197679508E+00 +2 0.6545022156E+01 0.6555473627E+00 +3 0.2525273021E+01 0.2865732590E+00 RUBIDIUM S 3 - 1 2938.6015290 0.1543289673 - 2 535.2699370 0.5353281423 - 3 144.8649340 0.4446345422 +1 0.2938601529E+04 0.1543289673E+00 +2 0.5352699368E+03 0.5353281423E+00 +3 0.1448649342E+03 0.4446345422E+00 S 3 - 1 248.5070370 -0.0999672 - 2 57.7476910 0.3995128 - 3 18.7813410 0.7001155 -P 3 - 1 248.5070370 0.1559163 - 2 57.7476910 0.6076837 - 3 18.7813410 0.3919574 +1 0.2485070369E+03 -0.9996722919E-01 +2 0.5774769105E+02 0.3995128261E+00 +3 0.1878134142E+02 0.7001154689E+00 S 3 - 1 23.5053410 -0.2277635 - 2 7.1698782 0.2175436 - 3 2.7663619 0.9166770 -P 3 - 1 23.5053410 0.0049515 - 2 7.1698782 0.5777665 - 3 2.7663619 0.4846460 +1 0.2350534097E+02 -0.2277635023E+00 +2 0.7169878201E+01 0.2175436044E+00 +3 0.2766361909E+01 0.9166769611E+00 S 3 - 1 2.2477968 -0.3088441 - 2 0.8295784 0.0196064 - 3 0.3663506 1.1310344 -P 3 - 1 2.2477968 -0.1215469 - 2 0.8295784 0.5715228 - 3 0.3663506 0.5498949 +1 0.2247796820E+01 -0.3088441214E+00 +2 0.8295783935E+00 0.1960641165E-01 +3 0.3663505653E+00 0.1131034442E+01 S 3 - 1 0.4869940 -0.3842643 - 2 0.2622162 -0.1972567 - 3 0.1158255 1.3754955 +1 0.4869939919E+00 -0.3842642608E+00 +2 0.2622161565E+00 -0.1972567438E+00 +3 0.1158254875E+00 0.1375495512E+01 P 3 - 1 0.4869940 -0.3481692 - 2 0.2622162 0.6290324 - 3 0.1158255 0.6662833 +1 0.2485070369E+03 0.1559162750E+00 +2 0.5774769105E+02 0.6076837186E+00 +3 0.1878134142E+02 0.3919573931E+00 +P 3 +1 0.2350534097E+02 0.4951511155E-02 +2 0.7169878201E+01 0.5777664691E+00 +3 0.2766361909E+01 0.4846460366E+00 +P 3 +1 0.2247796820E+01 -0.1215468600E+00 +2 0.8295783935E+00 0.5715227604E+00 +3 0.3663505653E+00 0.5498949471E+00 +P 3 +1 0.4869939919E+00 -0.3481691526E+00 +2 0.2622161565E+00 0.6290323690E+00 +3 0.1158254875E+00 0.6662832743E+00 D 3 - 1 23.50534097 0.2197679508 - 2 7.169878201 0.6555473627 - 3 2.766361909 0.2865732590 +1 0.2350534097E+02 0.2197679508E+00 +2 0.7169878201E+01 0.6555473627E+00 +3 0.2766361909E+01 0.2865732590E+00 STRONTIUM S 3 - 1 3100.9839510 0.1543289673 - 2 564.8480978 0.5353281423 - 3 152.8699389 0.4446345422 +1 0.3100983951E+04 0.1543289673E+00 +2 0.5648480978E+03 0.5353281423E+00 +3 0.1528699389E+03 0.4446345422E+00 S 3 - 1 263.5019007 -0.0999672 - 2 61.2321749 0.3995128 - 3 19.9146037 0.7001155 -P 3 - 1 263.5019007 0.1559163 - 2 61.2321749 0.6076837 - 3 19.9146037 0.3919574 +1 0.2635019007E+03 -0.9996722919E-01 +2 0.6123217493E+02 0.3995128261E+00 +3 0.1991460372E+02 0.7001154689E+00 S 3 - 1 25.5788669 -0.2277635 - 2 7.8023697 0.2175436 - 3 3.0103968 0.9166770 -P 3 - 1 25.5788669 0.0049515 - 2 7.8023697 0.5777665 - 3 3.0103968 0.4846460 +1 0.2557886692E+02 -0.2277635023E+00 +2 0.7802369707E+01 0.2175436044E+00 +3 0.3010396794E+01 0.9166769611E+00 S 3 - 1 2.4610324 -0.3088441 - 2 0.9082757 0.0196064 - 3 0.4011041 1.1310344 -P 3 - 1 2.4610324 -0.1215469 - 2 0.9082757 0.5715228 - 3 0.4011041 0.5498949 +1 0.2461032403E+01 -0.3088441214E+00 +2 0.9082757342E+00 0.1960641165E-01 +3 0.4011041407E+00 0.1131034442E+01 S 3 - 1 0.4370805 -0.3842643 - 2 0.2353408 -0.1972567 - 3 0.1039542 1.3754955 +1 0.4370804803E+00 -0.3842642608E+00 +2 0.2353408164E+00 -0.1972567438E+00 +3 0.1039541771E+00 0.1375495512E+01 P 3 - 1 0.4370805 -0.3481692 - 2 0.2353408 0.6290324 - 3 0.1039542 0.6662833 +1 0.2635019007E+03 0.1559162750E+00 +2 0.6123217493E+02 0.6076837186E+00 +3 0.1991460372E+02 0.3919573931E+00 +P 3 +1 0.2557886692E+02 0.4951511155E-02 +2 0.7802369707E+01 0.5777664691E+00 +3 0.3010396794E+01 0.4846460366E+00 +P 3 +1 0.2461032403E+01 -0.1215468600E+00 +2 0.9082757342E+00 0.5715227604E+00 +3 0.4011041407E+00 0.5498949471E+00 +P 3 +1 0.4370804803E+00 -0.3481691526E+00 +2 0.2353408164E+00 0.6290323690E+00 +3 0.1039541771E+00 0.6662832743E+00 D 3 - 1 25.57886692 0.2197679508 - 2 7.802369707 0.6555473627 - 3 3.010396794 0.2865732590 +1 0.2557886692E+02 0.2197679508E+00 +2 0.7802369707E+01 0.6555473627E+00 +3 0.3010396794E+01 0.2865732590E+00 YTTRIUM S 3 - 1 3266.0268690 0.1543289673 - 2 594.9108710 0.5353281423 - 3 161.0060990 0.4446345422 +1 0.3266026869E+04 0.1543289673E+00 +2 0.5949108712E+03 0.5353281423E+00 +3 0.1610060986E+03 0.4446345422E+00 S 3 - 1 277.9377240 -0.0999672 - 2 64.5867500 0.3995128 - 3 21.0056160 0.7001155 -P 3 - 1 277.9377240 0.1559163 - 2 64.5867500 0.6076837 - 3 21.0056160 0.3919574 +1 0.2779377244E+03 -0.9996722919E-01 +2 0.6458674989E+02 0.3995128261E+00 +3 0.2100561561E+02 0.7001154689E+00 S 3 - 1 30.6713260 -0.2277635 - 2 8.5572220 0.2175436 - 3 3.3492390 0.9166770 -P 3 - 1 30.6713260 0.0049515 - 2 8.5572220 0.5777665 - 3 3.3492390 0.4846460 +1 0.2896238417E+02 -0.2277635023E+00 +2 0.8834450311E+01 0.2175436044E+00 +3 0.3408605577E+01 0.9166769611E+00 S 3 - 1 2.6676880 -0.3306101 - 2 0.9845440 0.0576110 - 3 0.4347850 1.1557875 -P 3 - 1 2.6676880 -0.1283928 - 2 0.9845440 0.5852048 - 3 0.4347850 0.5439442 +1 0.2527274884E+01 -0.3306100626E+00 +2 0.9841077401E+00 0.5761095338E-01 +3 0.4332066499E+00 0.1115578745E+01 S 3 - 1 0.2074240 -0.3842643 - 2 0.1116850 -0.1972567 - 3 0.0493330 1.3754955 +1 0.4370804803E+00 -0.3842642608E+00 +2 0.2353408164E+00 -0.1972567438E+00 +3 0.1039541771E+00 0.1375495512E+01 P 3 - 1 0.2074240 -0.3481692 - 2 0.1116850 0.6290324 - 3 0.0493330 0.6662833 +1 0.2779377244E+03 0.1559162750E+00 +2 0.6458674989E+02 0.6076837186E+00 +3 0.2100561561E+02 0.3919573931E+00 +P 3 +1 0.2896238417E+02 0.4951511155E-02 +2 0.8834450311E+01 0.5777664691E+00 +3 0.3408605577E+01 0.4846460366E+00 +P 3 +1 0.2527274884E+01 -0.1283927634E+00 +2 0.9841077401E+00 0.5852047641E+00 +3 0.4332066499E+00 0.5439442040E+00 +P 3 +1 0.4370804803E+00 -0.3481691526E+00 +2 0.2353408164E+00 0.6290323690E+00 +3 0.1039541771E+00 0.6662832743E+00 D 3 - 1 5.6600430 0.2197679508 - 2 1.7747150 0.6555473627 - 3 0.6912950 0.2865732590 +1 0.2896238417E+02 0.2197679508E+00 +2 0.8834450311E+01 0.6555473627E+00 +3 0.3408605577E+01 0.2865732590E+00 D 3 - 1 2.1282120 0.1250662138 - 2 0.9625940 0.6686785577 - 3 0.4728610 0.3052468245 +1 0.4576323918E+00 0.1250662138E+00 +2 0.1781996813E+00 0.6686785577E+00 +3 0.7844393842E-01 0.3052468245E+00 ZIRCONIUM S 3 - 1 3435.3486770 0.1543289673 - 2 625.7530498 0.5353281423 - 3 169.3531958 0.4446345422 +1 0.3435348677E+04 0.1543289673E+00 +2 0.6257530498E+03 0.5353281423E+00 +3 0.1693531958E+03 0.4446345422E+00 S 3 - 1 293.7830292 -0.0999672 - 2 68.2688580 0.3995128 - 3 22.2031514 0.7001155 -P 3 - 1 293.7830292 0.1559163 - 2 68.2688580 0.6076837 - 3 22.2031514 0.3919574 +1 0.2937830292E+03 -0.9996722919E-01 +2 0.6826885797E+02 0.3995128261E+00 +3 0.2220315144E+02 0.7001154689E+00 S 3 - 1 30.7329310 -0.2277635 - 2 9.3745235 0.2175436 - 3 3.6169826 0.9166770 -P 3 - 1 30.7329310 0.0049515 - 2 9.3745235 0.5777665 - 3 3.6169826 0.4846460 +1 0.3073293103E+02 -0.2277635023E+00 +2 0.9374523538E+01 0.2175436044E+00 +3 0.3616982618E+01 0.9166769611E+00 S 3 - 1 2.8276078 -0.3306101 - 2 1.1010558 0.0576110 - 3 0.4846875 1.1557875 -P 3 - 1 2.8276078 -0.1283928 - 2 1.1010558 0.5852048 - 3 0.4846875 0.5439442 +1 0.2827607815E+01 -0.3306100626E+00 +2 0.1101055827E+01 0.5761095338E-01 +3 0.4846874856E+00 0.1115578745E+01 S 3 - 1 0.8878302 -0.3842643 - 2 0.3457165 -0.1972567 - 3 0.1521852 1.3754955 +1 0.4869939919E+00 -0.3842642608E+00 +2 0.2622161565E+00 -0.1972567438E+00 +3 0.1158254875E+00 0.1375495512E+01 P 3 - 1 0.8878302 -0.3481692 - 2 0.3457165 0.6290324 - 3 0.1521852 0.6662833 +1 0.2937830292E+03 0.1559162750E+00 +2 0.6826885797E+02 0.6076837186E+00 +3 0.2220315144E+02 0.3919573931E+00 +P 3 +1 0.3073293103E+02 0.4951511155E-02 +2 0.9374523538E+01 0.5777664691E+00 +3 0.3616982618E+01 0.4846460366E+00 +P 3 +1 0.2827607815E+01 -0.1283927634E+00 +2 0.1101055827E+01 0.5852047641E+00 +3 0.4846874856E+00 0.5439442040E+00 +P 3 +1 0.4869939919E+00 -0.3481691526E+00 +2 0.2622161565E+00 0.6290323690E+00 +3 0.1158254875E+00 0.6662832743E+00 D 3 - 1 30.73293103 0.2197679508 - 2 9.374523538 0.6555473627 - 3 3.616982618 0.2865732590 +1 0.3073293103E+02 0.2197679508E+00 +2 0.9374523538E+01 0.6555473627E+00 +3 0.3616982618E+01 0.2865732590E+00 D 3 - 1 0.4869939919 0.1250662138 - 2 0.2622161565 0.6686785577 - 3 0.1158254875 0.3052468245 +1 0.8878301887E+00 0.1250662138E+00 +2 0.3457164736E+00 0.6686785577E+00 +3 0.1521852428E+00 0.3052468245E+00 NIOBIUM S 3 - 1 3610.7428640 0.1543289673 - 2 657.7013201 0.5353281423 - 3 177.9996445 0.4446345422 +1 0.3610742864E+04 0.1543289673E+00 +2 0.6577013201E+03 0.5353281423E+00 +3 0.1779996445E+03 0.4446345422E+00 S 3 - 1 310.0675728 -0.0999672 - 2 72.0530357 0.3995128 - 3 23.4338835 0.7001155 -P 3 - 1 310.0675728 0.1559163 - 2 72.0530357 0.6076837 - 3 23.4338835 0.3919574 +1 0.3100675728E+03 -0.9996722919E-01 +2 0.7205303569E+02 0.3995128261E+00 +3 0.2343388348E+02 0.7001154689E+00 S 3 - 1 33.0199786 -0.2277635 - 2 10.0721459 0.2175436 - 3 3.8861470 0.9166770 -P 3 - 1 33.0199786 0.0049515 - 2 10.0721459 0.5777665 - 3 3.8861470 0.4846460 +1 0.3301997858E+02 -0.2277635023E+00 +2 0.1007214594E+02 0.2175436044E+00 +3 0.3886147028E+01 0.9166769611E+00 S 3 - 1 3.1447984 -0.3306101 - 2 1.2245682 0.0576110 - 3 0.5390579 1.1557875 -P 3 - 1 3.1447984 -0.1283928 - 2 1.2245682 0.5852048 - 3 0.5390579 0.5439442 +1 0.3144798430E+01 -0.3306100626E+00 +2 0.1224568208E+01 0.5761095338E-01 +3 0.5390579399E+00 0.1115578745E+01 S 3 - 1 0.4869940 -0.3842643 - 2 0.2622162 -0.1972567 - 3 0.1158255 1.3754955 +1 0.4869939919E+00 -0.3842642608E+00 +2 0.2622161565E+00 -0.1972567438E+00 +3 0.1158254875E+00 0.1375495512E+01 P 3 - 1 0.4869940 -0.3481692 - 2 0.2622162 0.6290324 - 3 0.1158255 0.6662833 +1 0.3100675728E+03 0.1559162750E+00 +2 0.7205303569E+02 0.6076837186E+00 +3 0.2343388348E+02 0.3919573931E+00 +P 3 +1 0.3301997858E+02 0.4951511155E-02 +2 0.1007214594E+02 0.5777664691E+00 +3 0.3886147028E+01 0.4846460366E+00 +P 3 +1 0.3144798430E+01 -0.1283927634E+00 +2 0.1224568208E+01 0.5852047641E+00 +3 0.5390579399E+00 0.5439442040E+00 +P 3 +1 0.4869939919E+00 -0.3481691526E+00 +2 0.2622161565E+00 0.6290323690E+00 +3 0.1158254875E+00 0.6662832743E+00 D 3 - 1 33.01997858 0.2197679508 - 2 10.07214594 0.6555473627 - 3 3.886147028 0.2865732590 +1 0.3301997858E+02 0.2197679508E+00 +2 0.1007214594E+02 0.6555473627E+00 +3 0.3886147028E+01 0.2865732590E+00 D 3 - 1 1.344878866 0.1250662138 - 2 0.5236888594 0.6686785577 - 3 0.2305291251 0.3052468245 +1 0.1344878866E+01 0.1250662138E+00 +2 0.5236888594E+00 0.6686785577E+00 +3 0.2305291251E+00 0.3052468245E+00 MOLYBDENUM S 3 - 1 3788.6661150 0.1543289673 - 2 690.1102623 0.5353281423 - 3 186.7707691 0.4446345422 +1 0.3788666115E+04 0.1543289673E+00 +2 0.6901102623E+03 0.5353281423E+00 +3 0.1867707691E+03 0.4446345422E+00 S 3 - 1 326.4309567 -0.0999672 - 2 75.8555342 0.3995128 - 3 24.6705740 0.7001155 -P 3 - 1 326.4309567 0.1559163 - 2 75.8555342 0.6076837 - 3 24.6705740 0.3919574 +1 0.3264309567E+03 -0.9996722919E-01 +2 0.7585553420E+02 0.3995128261E+00 +3 0.2467057401E+02 0.7001154689E+00 S 3 - 1 35.4694813 -0.2277635 - 2 10.8193223 0.2175436 - 3 4.1744309 0.9166770 -P 3 - 1 35.4694813 0.0049515 - 2 10.8193223 0.5777665 - 3 4.1744309 0.4846460 +1 0.3546948129E+02 -0.2277635023E+00 +2 0.1081932234E+02 0.2175436044E+00 +3 0.4174430912E+01 0.9166769611E+00 S 3 - 1 3.4968952 -0.3306101 - 2 1.3616729 0.0576110 - 3 0.5994117 1.1557875 -P 3 - 1 3.4968952 -0.1283928 - 2 1.3616729 0.5852048 - 3 0.5994117 0.5439442 +1 0.3496895188E+01 -0.3306100626E+00 +2 0.1361672861E+01 0.5761095338E-01 +3 0.5994117456E+00 0.1115578745E+01 S 3 - 1 0.5129625 -0.3842643 - 2 0.2761986 -0.1972567 - 3 0.1220018 1.3754955 +1 0.5129625081E+00 -0.3842642608E+00 +2 0.2761985970E+00 -0.1972567438E+00 +3 0.1220017773E+00 0.1375495512E+01 P 3 - 1 0.5129625 -0.3481692 - 2 0.2761986 0.6290324 - 3 0.1220018 0.6662833 +1 0.3264309567E+03 0.1559162750E+00 +2 0.7585553420E+02 0.6076837186E+00 +3 0.2467057401E+02 0.3919573931E+00 +P 3 +1 0.3546948129E+02 0.4951511155E-02 +2 0.1081932234E+02 0.5777664691E+00 +3 0.4174430912E+01 0.4846460366E+00 +P 3 +1 0.3496895188E+01 -0.1283927634E+00 +2 0.1361672861E+01 0.5852047641E+00 +3 0.5994117456E+00 0.5439442040E+00 +P 3 +1 0.5129625081E+00 -0.3481691526E+00 +2 0.2761985970E+00 0.6290323690E+00 +3 0.1220017773E+00 0.6662832743E+00 D 3 - 1 35.46948129 0.2197679508 - 2 10.81932234 0.6555473627 - 3 4.174430912 0.2865732590 +1 0.3546948129E+02 0.2197679508E+00 +2 0.1081932234E+02 0.6555473627E+00 +3 0.4174430912E+01 0.2865732590E+00 D 3 - 1 1.702112315 0.1250662138 - 2 0.6627937127 0.6686785577 - 3 0.2917634240 0.3052468245 +1 0.1702112315E+01 0.1250662138E+00 +2 0.6627937127E+00 0.6686785577E+00 +3 0.2917634240E+00 0.3052468245E+00 TECHNETIUM S 3 - 1 3970.8682570 0.1543289673 - 2 723.2986098 0.5353281423 - 3 195.7528311 0.4446345422 +1 0.3970868257E+04 0.1543289673E+00 +2 0.7232986098E+03 0.5353281423E+00 +3 0.1957528311E+03 0.4446345422E+00 S 3 - 1 343.5846323 -0.0999672 - 2 79.8416795 0.3995128 - 3 25.9669922 0.7001155 -P 3 - 1 343.5846323 0.1559163 - 2 79.8416795 0.6076837 - 3 25.9669922 0.3919574 +1 0.3435846323E+03 -0.9996722919E-01 +2 0.7984167952E+02 0.3995128261E+00 +3 0.2596699219E+02 0.7001154689E+00 S 3 - 1 38.0899198 -0.2277635 - 2 11.6186396 0.2175436 - 3 4.4828324 0.9166770 -P 3 - 1 38.0899198 0.0049515 - 2 11.6186396 0.5777665 - 3 4.4828324 0.4846460 +1 0.3808991983E+02 -0.2277635023E+00 +2 0.1161863962E+02 0.2175436044E+00 +3 0.4482832367E+01 0.9166769611E+00 S 3 - 1 3.8297527 -0.3306101 - 2 1.4912859 0.0576110 - 3 0.6564677 1.1557875 -P 3 - 1 3.8297527 -0.1283928 - 2 1.4912859 0.5852048 - 3 0.6564677 0.5439442 +1 0.3829752708E+01 -0.3306100626E+00 +2 0.1491285854E+01 0.5761095338E-01 +3 0.6564677040E+00 0.1115578745E+01 S 3 - 1 0.4617000 -0.3842643 - 2 0.2485969 -0.1972567 - 3 0.1098096 1.3754955 +1 0.4616999826E+00 -0.3842642608E+00 +2 0.2485968963E+00 -0.1972567438E+00 +3 0.1098096207E+00 0.1375495512E+01 P 3 - 1 0.4617000 -0.3481692 - 2 0.2485969 0.6290324 - 3 0.1098096 0.6662833 +1 0.3435846323E+03 0.1559162750E+00 +2 0.7984167952E+02 0.6076837186E+00 +3 0.2596699219E+02 0.3919573931E+00 +P 3 +1 0.3808991983E+02 0.4951511155E-02 +2 0.1161863962E+02 0.5777664691E+00 +3 0.4482832367E+01 0.4846460366E+00 +P 3 +1 0.3829752708E+01 -0.1283927634E+00 +2 0.1491285854E+01 0.5852047641E+00 +3 0.6564677040E+00 0.5439442040E+00 +P 3 +1 0.4616999826E+00 -0.3481691526E+00 +2 0.2485968963E+00 0.6290323690E+00 +3 0.1098096207E+00 0.6662832743E+00 D 3 - 1 38.08991983 0.2197679508 - 2 11.61863962 0.6555473627 - 3 4.482832367 0.2865732590 +1 0.3808991983E+02 0.2197679508E+00 +2 0.1161863962E+02 0.6555473627E+00 +3 0.4482832367E+01 0.2865732590E+00 D 3 - 1 2.101373228 0.1250662138 - 2 0.8182638428 0.6686785577 - 3 0.3602017580 0.3052468245 +1 0.2101373228E+01 0.1250662138E+00 +2 0.8182638428E+00 0.6686785577E+00 +3 0.3602017580E+00 0.3052468245E+00 RUTHENIUM S 3 - 1 4159.2742100 0.1543289673 - 2 757.6169894 0.5353281423 - 3 205.0407239 0.4446345422 +1 0.4159274210E+04 0.1543289673E+00 +2 0.7576169894E+03 0.5353281423E+00 +3 0.2050407239E+03 0.4446345422E+00 S 3 - 1 360.7986561 -0.0999672 - 2 83.8418484 0.3995128 - 3 27.2679713 0.7001155 -P 3 - 1 360.7986561 0.1559163 - 2 83.8418484 0.6076837 - 3 27.2679713 0.3919574 +1 0.3607986561E+03 -0.9996722919E-01 +2 0.8384184843E+02 0.3995128261E+00 +3 0.2726797127E+02 0.7001154689E+00 S 3 - 1 40.7175168 -0.2277635 - 2 12.4201404 0.2175436 - 3 4.7920763 0.9166770 -P 3 - 1 40.7175168 0.0049515 - 2 12.4201404 0.5777665 - 3 4.7920763 0.4846460 +1 0.4071751678E+02 -0.2277635023E+00 +2 0.1242014044E+02 0.2175436044E+00 +3 0.4792076302E+01 0.9166769611E+00 S 3 - 1 4.1975164 -0.3306101 - 2 1.6344911 0.0576110 - 3 0.7195070 1.1557875 -P 3 - 1 4.1975164 -0.1283928 - 2 1.6344911 0.5852048 - 3 0.7195070 0.5439442 +1 0.4197516371E+01 -0.3306100626E+00 +2 0.1634491118E+01 0.5761095338E-01 +3 0.7195070139E+00 0.1115578745E+01 S 3 - 1 0.4131355 -0.3842643 - 2 0.2224479 -0.1972567 - 3 0.0982592 1.3754955 +1 0.4131354848E+00 -0.3842642608E+00 +2 0.2224479167E+00 -0.1972567438E+00 +3 0.9825915662E-01 0.1375495512E+01 P 3 - 1 0.4131355 -0.3481692 - 2 0.2224479 0.6290324 - 3 0.0982592 0.6662833 +1 0.3607986561E+03 0.1559162750E+00 +2 0.8384184843E+02 0.6076837186E+00 +3 0.2726797127E+02 0.3919573931E+00 +P 3 +1 0.4071751678E+02 0.4951511155E-02 +2 0.1242014044E+02 0.5777664691E+00 +3 0.4792076302E+01 0.4846460366E+00 +P 3 +1 0.4197516371E+01 -0.1283927634E+00 +2 0.1634491118E+01 0.5852047641E+00 +3 0.7195070139E+00 0.5439442040E+00 +P 3 +1 0.4131354848E+00 -0.3481691526E+00 +2 0.2224479167E+00 0.6290323690E+00 +3 0.9825915662E-01 0.6662832743E+00 D 3 - 1 40.71751678 0.2197679508 - 2 12.42014044 0.6555473627 - 3 4.792076302 0.2865732590 +1 0.4071751678E+02 0.2197679508E+00 +2 0.1242014044E+02 0.6555473627E+00 +3 0.4792076302E+01 0.2865732590E+00 D 3 - 1 2.390895761 0.1250662138 - 2 0.9310024167 0.6686785577 - 3 0.4098295558 0.3052468245 +1 0.2390895761E+01 0.1250662138E+00 +2 0.9310024167E+00 0.6686785577E+00 +3 0.4098295558E+00 0.3052468245E+00 RHODIUM S 3 - 1 4350.0777940 0.1543289673 - 2 792.3721005 0.5353281423 - 3 214.4468133 0.4446345422 +1 0.4350077794E+04 0.1543289673E+00 +2 0.7923721005E+03 0.5353281423E+00 +3 0.2144468133E+03 0.4446345422E+00 S 3 - 1 378.4334264 -0.0999672 - 2 87.9397898 0.3995128 - 3 28.6007490 0.7001155 -P 3 - 1 378.4334264 0.1559163 - 2 87.9397898 0.6076837 - 3 28.6007490 0.3919574 +1 0.3784334264E+03 -0.9996722919E-01 +2 0.8793978981E+02 0.3995128261E+00 +3 0.2860074899E+02 0.7001154689E+00 S 3 - 1 43.5217946 -0.2277635 - 2 13.2755345 0.2175436 - 3 5.1221139 0.9166770 -P 3 - 1 43.5217946 0.0049515 - 2 13.2755345 0.5777665 - 3 5.1221139 0.4846460 +1 0.4352179455E+02 -0.2277635023E+00 +2 0.1327553454E+02 0.2175436044E+00 +3 0.5122113939E+01 0.9166769611E+00 S 3 - 1 4.5408574 -0.3306101 - 2 1.7681863 0.0576110 - 3 0.7783600 1.1557875 -P 3 - 1 4.5408574 -0.1283928 - 2 1.7681863 0.5852048 - 3 0.7783600 0.5439442 +1 0.4540857408E+01 -0.3306100626E+00 +2 0.1768186338E+01 0.5761095338E-01 +3 0.7783599789E+00 0.1115578745E+01 S 3 - 1 0.4131355 -0.3842643 - 2 0.2224479 -0.1972567 - 3 0.0982592 1.3754955 +1 0.4131354848E+00 -0.3842642608E+00 +2 0.2224479167E+00 -0.1972567438E+00 +3 0.9825915662E-01 0.1375495512E+01 P 3 - 1 0.4131355 -0.3481692 - 2 0.2224479 0.6290324 - 3 0.0982592 0.6662833 +1 0.3784334264E+03 0.1559162750E+00 +2 0.8793978981E+02 0.6076837186E+00 +3 0.2860074899E+02 0.3919573931E+00 +P 3 +1 0.4352179455E+02 0.4951511155E-02 +2 0.1327553454E+02 0.5777664691E+00 +3 0.5122113939E+01 0.4846460366E+00 +P 3 +1 0.4540857408E+01 -0.1283927634E+00 +2 0.1768186338E+01 0.5852047641E+00 +3 0.7783599789E+00 0.5439442040E+00 +P 3 +1 0.4131354848E+00 -0.3481691526E+00 +2 0.2224479167E+00 0.6290323690E+00 +3 0.9825915662E-01 0.6662832743E+00 D 3 - 1 43.52179455 0.2197679508 - 2 13.27553454 0.6555473627 - 3 5.122113939 0.2865732590 +1 0.4352179455E+02 0.2197679508E+00 +2 0.1327553454E+02 0.6555473627E+00 +3 0.5122113939E+01 0.2865732590E+00 D 3 - 1 2.779066094 0.1250662138 - 2 1.082153932 0.6686785577 - 3 0.4763668250 0.3052468245 +1 0.2779066094E+01 0.1250662138E+00 +2 0.1082153932E+01 0.6686785577E+00 +3 0.4763668250E+00 0.3052468245E+00 PALLADIUM S 3 - 1 4545.1602690 0.1543289673 - 2 827.9066168 0.5353281423 - 3 224.0638402 0.4446345422 +1 0.4545160269E+04 0.1543289673E+00 +2 0.8279066168E+03 0.5353281423E+00 +3 0.2240638402E+03 0.4446345422E+00 S 3 - 1 396.4889433 -0.0999672 - 2 92.1355037 0.3995128 - 3 29.9653254 0.7001155 -P 3 - 1 396.4889433 0.1559163 - 2 92.1355037 0.6076837 - 3 29.9653254 0.3919574 +1 0.3964889433E+03 -0.9996722919E-01 +2 0.9213550365E+02 0.3995128261E+00 +3 0.2996532535E+02 0.7001154689E+00 S 3 - 1 46.4194510 -0.2277635 - 2 14.1594121 0.2175436 - 3 5.4631414 0.9166770 -P 3 - 1 46.4194510 0.0049515 - 2 14.1594121 0.5777665 - 3 5.4631414 0.4846460 +1 0.4641945097E+02 -0.2277635023E+00 +2 0.1415941211E+02 0.2175436044E+00 +3 0.5463141383E+01 0.9166769611E+00 S 3 - 1 4.9191046 -0.3306101 - 2 1.9154738 0.0576110 - 3 0.8431963 1.1557875 -P 3 - 1 4.9191046 -0.1283928 - 2 1.9154738 0.5852048 - 3 0.8431963 0.5439442 +1 0.4919104589E+01 -0.3306100626E+00 +2 0.1915473830E+01 0.5761095338E-01 +3 0.8431962954E+00 0.1115578745E+01 S 3 - 1 0.4370805 -0.3842643 - 2 0.2353408 -0.1972567 - 3 0.1039542 1.3754955 +1 0.4370804803E+00 -0.3842642608E+00 +2 0.2353408164E+00 -0.1972567438E+00 +3 0.1039541771E+00 0.1375495512E+01 P 3 - 1 0.4370805 -0.3481692 - 2 0.2353408 0.6290324 - 3 0.1039542 0.6662833 +1 0.3964889433E+03 0.1559162750E+00 +2 0.9213550365E+02 0.6076837186E+00 +3 0.2996532535E+02 0.3919573931E+00 +P 3 +1 0.4641945097E+02 0.4951511155E-02 +2 0.1415941211E+02 0.5777664691E+00 +3 0.5463141383E+01 0.4846460366E+00 +P 3 +1 0.4919104589E+01 -0.1283927634E+00 +2 0.1915473830E+01 0.5852047641E+00 +3 0.8431962954E+00 0.5439442040E+00 +P 3 +1 0.4370804803E+00 -0.3481691526E+00 +2 0.2353408164E+00 0.6290323690E+00 +3 0.1039541771E+00 0.6662832743E+00 D 3 - 1 46.41945097 0.2197679508 - 2 14.15941211 0.6555473627 - 3 5.463141383 0.2865732590 +1 0.4641945097E+02 0.2197679508E+00 +2 0.1415941211E+02 0.6555473627E+00 +3 0.5463141383E+01 0.2865732590E+00 D 3 - 1 3.025977448 0.1250662138 - 2 1.178299934 0.6686785577 - 3 0.5186905316 0.3052468245 +1 0.3025977448E+01 0.1250662138E+00 +2 0.1178299934E+01 0.6686785577E+00 +3 0.5186905316E+00 0.3052468245E+00 SILVER S 3 - 1 4744.5216340 0.1543289673 - 2 864.2205383 0.5353281423 - 3 233.8918045 0.4446345422 +1 0.4744521634E+04 0.1543289673E+00 +2 0.8642205383E+03 0.5353281423E+00 +3 0.2338918045E+03 0.4446345422E+00 S 3 - 1 414.9652069 -0.0999672 - 2 96.4289900 0.3995128 - 3 31.3617003 0.7001155 -P 3 - 1 414.9652069 0.1559163 - 2 96.4289900 0.6076837 - 3 31.3617003 0.3919574 +1 0.4149652069E+03 -0.9996722919E-01 +2 0.9642898995E+02 0.3995128261E+00 +3 0.3136170035E+02 0.7001154689E+00 S 3 - 1 49.4104861 -0.2277635 - 2 15.0717731 0.2175436 - 3 5.8151586 0.9166770 -P 3 - 1 49.4104861 0.0049515 - 2 15.0717731 0.5777665 - 3 5.8151586 0.4846460 +1 0.4941048605E+02 -0.2277635023E+00 +2 0.1507177314E+02 0.2175436044E+00 +3 0.5815158634E+01 0.9166769611E+00 S 3 - 1 5.2902305 -0.3306101 - 2 2.0599883 0.0576110 - 3 0.9068119 1.1557875 -P 3 - 1 5.2902305 -0.1283928 - 2 2.0599883 0.5852048 - 3 0.9068119 0.5439442 +1 0.5290230450E+01 -0.3306100626E+00 +2 0.2059988316E+01 0.5761095338E-01 +3 0.9068119281E+00 0.1115578745E+01 S 3 - 1 0.4370805 -0.3842643 - 2 0.2353408 -0.1972567 - 3 0.1039542 1.3754955 +1 0.4370804803E+00 -0.3842642608E+00 +2 0.2353408164E+00 -0.1972567438E+00 +3 0.1039541771E+00 0.1375495512E+01 P 3 - 1 0.4370805 -0.3481692 - 2 0.2353408 0.6290324 - 3 0.1039542 0.6662833 +1 0.4149652069E+03 0.1559162750E+00 +2 0.9642898995E+02 0.6076837186E+00 +3 0.3136170035E+02 0.3919573931E+00 +P 3 +1 0.4941048605E+02 0.4951511155E-02 +2 0.1507177314E+02 0.5777664691E+00 +3 0.5815158634E+01 0.4846460366E+00 +P 3 +1 0.5290230450E+01 -0.1283927634E+00 +2 0.2059988316E+01 0.5852047641E+00 +3 0.9068119281E+00 0.5439442040E+00 +P 3 +1 0.4370804803E+00 -0.3481691526E+00 +2 0.2353408164E+00 0.6290323690E+00 +3 0.1039541771E+00 0.6662832743E+00 D 3 - 1 49.41048605 0.2197679508 - 2 15.07177314 0.6555473627 - 3 5.815158634 0.2865732590 +1 0.4941048605E+02 0.2197679508E+00 +2 0.1507177314E+02 0.6555473627E+00 +3 0.5815158634E+01 0.2865732590E+00 D 3 - 1 3.283395668 0.1250662138 - 2 1.278537254 0.6686785577 - 3 0.5628152469 0.3052468245 +1 0.3283395668E+01 0.1250662138E+00 +2 0.1278537254E+01 0.6686785577E+00 +3 0.5628152469E+00 0.3052468245E+00 CADMIUM S 3 - 1 4950.2619050 0.1543289673 - 2 901.6963856 0.5353281423 - 3 244.0342313 0.4446345422 +1 0.4950261905E+04 0.1543289673E+00 +2 0.9016963856E+03 0.5353281423E+00 +3 0.2440342313E+03 0.4446345422E+00 S 3 - 1 433.4469385 -0.0999672 - 2 100.7237469 0.3995128 - 3 32.7584886 0.7001155 -P 3 - 1 433.4469385 0.1559163 - 2 100.7237469 0.6076837 - 3 32.7584886 0.3919574 +1 0.4334469385E+03 -0.9996722919E-01 +2 0.1007237469E+03 0.3995128261E+00 +3 0.3275848861E+02 0.7001154689E+00 S 3 - 1 52.5927924 -0.2277635 - 2 16.0424780 0.2175436 - 3 6.1896867 0.9166770 -P 3 - 1 52.5927924 0.0049515 - 2 16.0424780 0.5777665 - 3 6.1896867 0.4846460 +1 0.5259279235E+02 -0.2277635023E+00 +2 0.1604247800E+02 0.2175436044E+00 +3 0.6189686744E+01 0.9166769611E+00 S 3 - 1 5.6748518 -0.3306101 - 2 2.2097579 0.0576110 - 3 0.9727409 1.1557875 -P 3 - 1 5.6748518 -0.1283928 - 2 2.2097579 0.5852048 - 3 0.9727409 0.5439442 +1 0.5674851796E+01 -0.3306100626E+00 +2 0.2209757875E+01 0.5761095338E-01 +3 0.9727408566E+00 0.1115578745E+01 S 3 - 1 0.5949151 -0.3842643 - 2 0.3203250 -0.1972567 - 3 0.1414932 1.3754955 +1 0.5949150981E+00 -0.3842642608E+00 +2 0.3203250000E+00 -0.1972567438E+00 +3 0.1414931855E+00 0.1375495512E+01 P 3 - 1 0.5949151 -0.3481692 - 2 0.3203250 0.6290324 - 3 0.1414932 0.6662833 +1 0.4334469385E+03 0.1559162750E+00 +2 0.1007237469E+03 0.6076837186E+00 +3 0.3275848861E+02 0.3919573931E+00 +P 3 +1 0.5259279235E+02 0.4951511155E-02 +2 0.1604247800E+02 0.5777664691E+00 +3 0.6189686744E+01 0.4846460366E+00 +P 3 +1 0.5674851796E+01 -0.1283927634E+00 +2 0.2209757875E+01 0.5852047641E+00 +3 0.9727408566E+00 0.5439442040E+00 +P 3 +1 0.5949150981E+00 -0.3481691526E+00 +2 0.3203250000E+00 0.6290323690E+00 +3 0.1414931855E+00 0.6662832743E+00 D 3 - 1 52.59279235 0.2197679508 - 2 16.04247800 0.6555473627 - 3 6.189686744 0.2865732590 +1 0.5259279235E+02 0.2197679508E+00 +2 0.1604247800E+02 0.6555473627E+00 +3 0.6189686744E+01 0.2865732590E+00 D 3 - 1 3.642963976 0.1250662138 - 2 1.418551290 0.6686785577 - 3 0.6244497700 0.3052468245 +1 0.3642963976E+01 0.1250662138E+00 +2 0.1418551290E+01 0.6686785577E+00 +3 0.6244497700E+00 0.3052468245E+00 INDIUM S 3 - 1 5158.2247140 0.1543289673 - 2 939.5770707 0.5353281423 - 3 254.2862231 0.4446345422 +1 0.5158224714E+04 0.1543289673E+00 +2 0.9395770707E+03 0.5353281423E+00 +3 0.2542862231E+03 0.4446345422E+00 S 3 - 1 452.3313223 -0.0999672 - 2 105.1120716 0.3995128 - 3 34.1857080 0.7001155 -P 3 - 1 452.3313223 0.1559163 - 2 105.1120716 0.6076837 - 3 34.1857080 0.3919574 +1 0.4523313223E+03 -0.9996722919E-01 +2 0.1051120716E+03 0.3995128261E+00 +3 0.3418570799E+02 0.7001154689E+00 S 3 - 1 55.9753977 -0.2277635 - 2 17.0742804 0.2175436 - 3 6.5877882 0.9166770 -P 3 - 1 55.9753977 0.0049515 - 2 17.0742804 0.5777665 - 3 6.5877882 0.4846460 +1 0.5597539769E+02 -0.2277635023E+00 +2 0.1707428044E+02 0.2175436044E+00 +3 0.6587788204E+01 0.9166769611E+00 S 3 - 1 5.0485492 -0.3306101 - 2 1.9658789 0.0576110 - 3 0.8653847 1.1155787 -P 3 - 1 5.0485492 -0.1283928 - 2 1.9658789 0.5852048 - 3 0.8653847 0.5439442 +1 0.5048549180E+01 -0.3306100626E+00 +2 0.1965878882E+01 0.5761095338E-01 +3 0.8653847237E+00 0.1115578745E+01 S 3 - 1 0.5669231 -0.3842643 - 2 0.3052530 -0.1972567 - 3 0.1348356 1.3754955 +1 0.5669230612E+00 -0.3842642608E+00 +2 0.3052530187E+00 -0.1972567438E+00 +3 0.1348356264E+00 0.1375495512E+01 P 3 - 1 0.5669231 -0.3481692 - 2 0.3052530 0.6290324 - 3 0.1348356 0.6662833 +1 0.4523313223E+03 0.1559162750E+00 +2 0.1051120716E+03 0.6076837186E+00 +3 0.3418570799E+02 0.3919573931E+00 +P 3 +1 0.5597539769E+02 0.4951511155E-02 +2 0.1707428044E+02 0.5777664691E+00 +3 0.6587788204E+01 0.4846460366E+00 +P 3 +1 0.5048549180E+01 -0.1283927634E+00 +2 0.1965878882E+01 0.5852047641E+00 +3 0.8653847237E+00 0.5439442040E+00 +P 3 +1 0.5669230612E+00 -0.3481691526E+00 +2 0.3052530187E+00 0.6290323690E+00 +3 0.1348356264E+00 0.6662832743E+00 D 3 - 1 55.97539769 0.2197679508 - 2 17.07428044 0.6555473627 - 3 6.587788204 0.2865732590 +1 0.5597539769E+02 0.2197679508E+00 +2 0.1707428044E+02 0.6555473627E+00 +3 0.6587788204E+01 0.2865732590E+00 D 3 - 1 5.048549180 0.1250662138 - 2 1.965878882 0.6686785577 - 3 0.8653847237 0.3052468245 +1 0.5048549180E+01 0.1250662138E+00 +2 0.1965878882E+01 0.6686785577E+00 +3 0.8653847237E+00 0.3052468245E+00 TIN S 3 - 1 5370.4664130 0.1543289673 - 2 978.2371611 0.5353281423 - 3 264.7491522 0.4446345422 +1 0.5370466413E+04 0.1543289673E+00 +2 0.9782371611E+03 0.5353281423E+00 +3 0.2647491522E+03 0.4446345422E+00 S 3 - 1 472.0515322 -0.0999672 - 2 109.6946243 0.3995128 - 3 35.6760964 0.7001155 -P 3 - 1 472.0515322 0.1559163 - 2 109.6946243 0.6076837 - 3 35.6760964 0.3919574 +1 0.4720515322E+03 -0.9996722919E-01 +2 0.1096946243E+03 0.3995128261E+00 +3 0.3567609636E+02 0.7001154689E+00 S 3 - 1 59.1514119 -0.2277635 - 2 18.0430660 0.2175436 - 3 6.9615758 0.9166770 -P 3 - 1 59.1514119 0.0049515 - 2 18.0430660 0.5777665 - 3 6.9615758 0.4846460 +1 0.5915141188E+02 -0.2277635023E+00 +2 0.1804306600E+02 0.2175436044E+00 +3 0.6961575790E+01 0.9166769611E+00 S 3 - 1 5.5831385 -0.3306101 - 2 2.1740452 0.0576110 - 3 0.9570201 1.1155787 -P 3 - 1 5.5831385 -0.1283928 - 2 2.1740452 0.5852048 - 3 0.9570201 0.5439442 +1 0.5583138529E+01 -0.3306100626E+00 +2 0.2174045204E+01 0.5761095338E-01 +3 0.9570200509E+00 0.1115578745E+01 S 3 - 1 0.6235816 -0.3842643 - 2 0.3357602 -0.1972567 - 3 0.1483112 1.3754955 +1 0.6235816420E+00 -0.3842642608E+00 +2 0.3357601616E+00 -0.1972567438E+00 +3 0.1483111678E+00 0.1375495512E+01 P 3 - 1 0.6235816 -0.3481692 - 2 0.3357602 0.6290324 - 3 0.1483112 0.6662833 +1 0.4720515322E+03 0.1559162750E+00 +2 0.1096946243E+03 0.6076837186E+00 +3 0.3567609636E+02 0.3919573931E+00 +P 3 +1 0.5915141188E+02 0.4951511155E-02 +2 0.1804306600E+02 0.5777664691E+00 +3 0.6961575790E+01 0.4846460366E+00 +P 3 +1 0.5583138529E+01 -0.1283927634E+00 +2 0.2174045204E+01 0.5852047641E+00 +3 0.9570200509E+00 0.5439442040E+00 +P 3 +1 0.6235816420E+00 -0.3481691526E+00 +2 0.3357601616E+00 0.6290323690E+00 +3 0.1483111678E+00 0.6662832743E+00 D 3 - 1 59.15141188 0.2197679508 - 2 18.04306600 0.6555473627 - 3 6.961575790 0.2865732590 +1 0.5915141188E+02 0.2197679508E+00 +2 0.1804306600E+02 0.6555473627E+00 +3 0.6961575790E+01 0.2865732590E+00 D 3 - 1 5.583138529 0.1250662138 - 2 2.174045204 0.6686785577 - 3 0.9570200509 0.3052468245 +1 0.5583138529E+01 0.1250662138E+00 +2 0.2174045204E+01 0.6686785577E+00 +3 0.9570200509E+00 0.3052468245E+00 ANTIMONY S 3 - 1 5586.9870020 0.1543289673 - 2 1017.6766570 0.5353281423 - 3 275.4230189 0.4446345422 +1 0.5586987002E+04 0.1543289673E+00 +2 0.1017676657E+04 0.5353281423E+00 +3 0.2754230189E+03 0.4446345422E+00 S 3 - 1 492.1924888 -0.0999672 - 2 114.3749494 0.3995128 - 3 37.1982834 0.7001155 -P 3 - 1 492.1924888 0.1559163 - 2 114.3749494 0.6076837 - 3 37.1982834 0.3919574 +1 0.4921924888E+03 -0.9996722919E-01 +2 0.1143749494E+03 0.3995128261E+00 +3 0.3719828336E+02 0.7001154689E+00 S 3 - 1 62.5217977 -0.2277635 - 2 19.0711411 0.2175436 - 3 7.3582391 0.9166770 -P 3 - 1 62.5217977 0.0049515 - 2 19.0711411 0.5777665 - 3 7.3582391 0.4846460 +1 0.6252179775E+02 -0.2277635023E+00 +2 0.1907114112E+02 0.2175436044E+00 +3 0.7358239131E+01 0.9166769611E+00 S 3 - 1 6.1206931 -0.3306101 - 2 2.3833662 0.0576110 - 3 1.0491637 1.1155787 -P 3 - 1 6.1206931 -0.1283928 - 2 2.3833662 0.5852048 - 3 1.0491637 0.5439442 +1 0.6120693149E+01 -0.3306100626E+00 +2 0.2383366187E+01 0.5761095338E-01 +3 0.1049163663E+01 0.1115578745E+01 S 3 - 1 0.6529227 -0.3842643 - 2 0.3515585 -0.1972567 - 3 0.1552896 1.3754955 +1 0.6529226928E+00 -0.3842642608E+00 +2 0.3515585034E+00 -0.1972567438E+00 +3 0.1552895732E+00 0.1375495512E+01 P 3 - 1 0.6529227 -0.3481692 - 2 0.3515585 0.6290324 - 3 0.1552896 0.6662833 +1 0.4921924888E+03 0.1559162750E+00 +2 0.1143749494E+03 0.6076837186E+00 +3 0.3719828336E+02 0.3919573931E+00 +P 3 +1 0.6252179775E+02 0.4951511155E-02 +2 0.1907114112E+02 0.5777664691E+00 +3 0.7358239131E+01 0.4846460366E+00 +P 3 +1 0.6120693149E+01 -0.1283927634E+00 +2 0.2383366187E+01 0.5852047641E+00 +3 0.1049163663E+01 0.5439442040E+00 +P 3 +1 0.6529226928E+00 -0.3481691526E+00 +2 0.3515585034E+00 0.6290323690E+00 +3 0.1552895732E+00 0.6662832743E+00 D 3 - 1 62.52179775 0.2197679508 - 2 19.07114112 0.6555473627 - 3 7.358239131 0.2865732590 +1 0.6252179775E+02 0.2197679508E+00 +2 0.1907114112E+02 0.6555473627E+00 +3 0.7358239131E+01 0.2865732590E+00 D 3 - 1 6.120693149 0.1250662138 - 2 2.383366187 0.6686785577 - 3 1.049163663 0.3052468245 +1 0.6120693149E+01 0.1250662138E+00 +2 0.2383366187E+01 0.6686785577E+00 +3 0.1049163663E+01 0.3052468245E+00 TELLURIUM S 3 - 1 5810.0615910 0.1543289673 - 2 1058.3099720 0.5353281423 - 3 286.4199797 0.4446345422 +1 0.5810061591E+04 0.1543289673E+00 +2 0.1058309972E+04 0.5353281423E+00 +3 0.2864199797E+03 0.4446345422E+00 S 3 - 1 512.7541920 -0.0999672 - 2 119.1530471 0.3995128 - 3 38.7522690 0.7001155 -P 3 - 1 512.7541920 0.1559163 - 2 119.1530471 0.6076837 - 3 38.7522690 0.3919574 +1 0.5127541920E+03 -0.9996722919E-01 +2 0.1191530471E+03 0.3995128261E+00 +3 0.3875226900E+02 0.7001154689E+00 S 3 - 1 65.9855623 -0.2277635 - 2 20.1276997 0.2175436 - 3 7.7658923 0.9166770 -P 3 - 1 65.9855623 0.0049515 - 2 20.1276997 0.5777665 - 3 7.7658923 0.4846460 +1 0.6598556227E+02 -0.2277635023E+00 +2 0.2012769970E+02 0.2175436044E+00 +3 0.7765892279E+01 0.9166769611E+00 S 3 - 1 6.7079569 -0.3306101 - 2 2.6120437 0.0576110 - 3 1.1498280 1.1155787 -P 3 - 1 6.7079569 -0.1283928 - 2 2.6120437 0.5852048 - 3 1.1498280 0.5439442 +1 0.6707956921E+01 -0.3306100626E+00 +2 0.2612043655E+01 0.5761095338E-01 +3 0.1149828048E+01 0.1115578745E+01 S 3 - 1 0.7012713 -0.3842643 - 2 0.3775913 -0.1972567 - 3 0.1667887 1.3754955 +1 0.7012713483E+00 -0.3842642608E+00 +2 0.3775912653E+00 -0.1972567438E+00 +3 0.1667887020E+00 0.1375495512E+01 P 3 - 1 0.7012713 -0.3481692 - 2 0.3775913 0.6290324 - 3 0.1667887 0.6662833 +1 0.5127541920E+03 0.1559162750E+00 +2 0.1191530471E+03 0.6076837186E+00 +3 0.3875226900E+02 0.3919573931E+00 +P 3 +1 0.6598556227E+02 0.4951511155E-02 +2 0.2012769970E+02 0.5777664691E+00 +3 0.7765892279E+01 0.4846460366E+00 +P 3 +1 0.6707956921E+01 -0.1283927634E+00 +2 0.2612043655E+01 0.5852047641E+00 +3 0.1149828048E+01 0.5439442040E+00 +P 3 +1 0.7012713483E+00 -0.3481691526E+00 +2 0.3775912653E+00 0.6290323690E+00 +3 0.1667887020E+00 0.6662832743E+00 D 3 - 1 65.98556227 0.2197679508 - 2 20.12769970 0.6555473627 - 3 7.765892279 0.2865732590 +1 0.6598556227E+02 0.2197679508E+00 +2 0.2012769970E+02 0.6555473627E+00 +3 0.7765892279E+01 0.2865732590E+00 D 3 - 1 6.707956921 0.1250662138 - 2 2.612043655 0.6686785577 - 3 1.149828048 0.3052468245 +1 0.6707956921E+01 0.1250662138E+00 +2 0.2612043655E+01 0.6686785577E+00 +3 0.1149828048E+01 0.3052468245E+00 IODINE S 3 - 1 6035.1836230 0.1543289673 - 2 1099.3162310 0.5353281423 - 3 297.5178737 0.4446345422 +1 0.6035183623E+04 0.1543289673E+00 +2 0.1099316231E+04 0.5353281423E+00 +3 0.2975178737E+03 0.4446345422E+00 S 3 - 1 533.7366418 -0.0999672 - 2 124.0289171 0.3995128 - 3 40.3380533 0.7001155 -P 3 - 1 533.7366418 0.1559163 - 2 124.0289171 0.6076837 - 3 40.3380533 0.3919574 +1 0.5337366418E+03 -0.9996722919E-01 +2 0.1240289171E+03 0.3995128261E+00 +3 0.4033805328E+02 0.7001154689E+00 S 3 - 1 69.5427054 -0.2277635 - 2 21.2127417 0.2175436 - 3 8.1845352 0.9166770 -P 3 - 1 69.5427054 0.0049515 - 2 21.2127417 0.5777665 - 3 8.1845352 0.4846460 +1 0.6954270545E+02 -0.2277635023E+00 +2 0.2121274175E+02 0.2175436044E+00 +3 0.8184535234E+01 0.9166769611E+00 S 3 - 1 7.2959912 -0.3306101 - 2 2.8410212 0.0576110 - 3 1.2506245 1.1155787 -P 3 - 1 7.2959912 -0.1283928 - 2 2.8410212 0.5852048 - 3 1.2506245 0.5439442 +1 0.7295991196E+01 -0.3306100626E+00 +2 0.2841021154E+01 0.5761095338E-01 +3 0.1250624506E+01 0.1115578745E+01 S 3 - 1 0.7900365 -0.3842643 - 2 0.4253858 -0.1972567 - 3 0.1879004 1.3754955 +1 0.7900364582E+00 -0.3842642608E+00 +2 0.4253857892E+00 -0.1972567438E+00 +3 0.1879003836E+00 0.1375495512E+01 P 3 - 1 0.7900365 -0.3481692 - 2 0.4253858 0.6290324 - 3 0.1879004 0.6662833 +1 0.5337366418E+03 0.1559162750E+00 +2 0.1240289171E+03 0.6076837186E+00 +3 0.4033805328E+02 0.3919573931E+00 +P 3 +1 0.6954270545E+02 0.4951511155E-02 +2 0.2121274175E+02 0.5777664691E+00 +3 0.8184535234E+01 0.4846460366E+00 +P 3 +1 0.7295991196E+01 -0.1283927634E+00 +2 0.2841021154E+01 0.5852047641E+00 +3 0.1250624506E+01 0.5439442040E+00 +P 3 +1 0.7900364582E+00 -0.3481691526E+00 +2 0.4253857892E+00 0.6290323690E+00 +3 0.1879003836E+00 0.6662832743E+00 D 3 - 1 69.54270545 0.2197679508 - 2 21.21274175 0.6555473627 - 3 8.184535234 0.2865732590 +1 0.6954270545E+02 0.2197679508E+00 +2 0.2121274175E+02 0.6555473627E+00 +3 0.8184535234E+01 0.2865732590E+00 D 3 - 1 7.295991196 0.1250662138 - 2 2.841021154 0.6686785577 - 3 1.250624506 0.3052468245 - +1 0.7295991196E+01 0.1250662138E+00 +2 0.2841021154E+01 0.6686785577E+00 +3 0.1250624506E+01 0.3052468245E+00 +XENON +S 3 +1 0.6264584546E+04 0.1543289673E+00 +2 0.1141101895E+04 0.5353281423E+00 +3 0.3088267052E+03 0.4446345422E+00 +S 3 +1 0.5551398381E+03 -0.9996722919E-01 +2 0.1290025597E+03 0.3995128261E+00 +3 0.4195563620E+02 0.7001154689E+00 +S 3 +1 0.7307773504E+02 -0.2277635023E+00 +2 0.2229103845E+02 0.2175436044E+00 +3 0.8600575622E+01 0.9166769611E+00 +S 3 +1 0.7908728280E+01 -0.3306100626E+00 +2 0.3079617799E+01 0.5761095338E-01 +3 0.1355655337E+01 0.1115578745E+01 +S 3 +1 0.8910101433E+00 -0.3842642608E+00 +2 0.4797538759E+00 -0.1972567438E+00 +3 0.2119157236E+00 0.1375495512E+01 +P 3 +1 0.5551398381E+03 0.1559162750E+00 +2 0.1290025597E+03 0.6076837186E+00 +3 0.4195563620E+02 0.3919573931E+00 +P 3 +1 0.7307773504E+02 0.4951511155E-02 +2 0.2229103845E+02 0.5777664691E+00 +3 0.8600575622E+01 0.4846460366E+00 +P 3 +1 0.7908728280E+01 -0.1283927634E+00 +2 0.3079617799E+01 0.5852047641E+00 +3 0.1355655337E+01 0.5439442040E+00 +P 3 +1 0.8910101433E+00 -0.3481691526E+00 +2 0.4797538759E+00 0.6290323690E+00 +3 0.2119157236E+00 0.6662832743E+00 +D 3 +1 0.7307773504E+02 0.2197679508E+00 +2 0.2229103845E+02 0.6555473627E+00 +3 0.8600575622E+01 0.2865732590E+00 +D 3 +1 0.7908728280E+01 0.1250662138E+00 +2 0.3079617799E+01 0.6686785577E+00 +3 0.1355655337E+01 0.3052468245E+00 +$END \ No newline at end of file diff --git a/data/basis/sto-3g_star b/data/basis/sto-3g_star index b1fc8f1a..e4e6e204 100644 --- a/data/basis/sto-3g_star +++ b/data/basis/sto-3g_star @@ -1,193 +1,206 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: STO-3G* +! Description: MBP Minimal Basis + Polarization on second row +! Role: orbital +! Version: 1 (Data from the original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + SODIUM S 3 - 1 250.7724300 0.1543289673 - 2 45.6785110 0.5353281423 - 3 12.3623880 0.4446345422 +1 0.2507724300E+03 0.1543289673E+00 +2 0.4567851117E+02 0.5353281423E+00 +3 0.1236238776E+02 0.4446345422E+00 S 3 - 1 12.0401930 -0.0999672 - 2 2.7978819 0.3995128 - 3 0.9099580 0.7001155 -P 3 - 1 12.0401930 0.1559163 - 2 2.7978819 0.6076837 - 3 0.9099580 0.3919574 +1 0.1204019274E+02 -0.9996722919E-01 +2 0.2797881859E+01 0.3995128261E+00 +3 0.9099580170E+00 0.7001154689E+00 S 3 - 1 1.4787406 -0.2196204 - 2 0.4125649 0.2255954 - 3 0.1614751 0.9003984 +1 0.1478740622E+01 -0.2196203690E+00 +2 0.4125648801E+00 0.2255954336E+00 +3 0.1614750979E+00 0.9003984260E+00 P 3 - 1 1.4787406 0.0105876 - 2 0.4125649 0.5951670 - 3 0.1614751 0.4620010 +1 0.1204019274E+02 0.1559162750E+00 +2 0.2797881859E+01 0.6076837186E+00 +3 0.9099580170E+00 0.3919573931E+00 +P 3 +1 0.1478740622E+01 0.1058760429E-01 +2 0.4125648801E+00 0.5951670053E+00 +3 0.1614750979E+00 0.4620010120E+00 D 1 - 1 0.0900000 1.0000000 +1 0.090000 1.000000 MAGNESIUM S 3 - 1 299.2374000 0.1543289673 - 2 54.5064700 0.5353281423 - 3 14.7515800 0.4446345422 +1 0.2992374137E+03 0.1543289673E+00 +2 0.5450646845E+02 0.5353281423E+00 +3 0.1475157752E+02 0.4446345422E+00 S 3 - 1 15.1218200 -0.0999672 - 2 3.5139870 0.3995128 - 3 1.1428570 0.7001155 -P 3 - 1 15.1218200 0.1559163 - 2 3.5139870 0.6076837 - 3 1.1428570 0.3919574 +1 0.1512182352E+02 -0.9996722919E-01 +2 0.3513986579E+01 0.3995128261E+00 +3 0.1142857498E+01 0.7001154689E+00 S 3 - 1 1.3954480 -0.2196204 - 2 0.3893260 0.2255954 - 3 0.1523800 0.9003984 +1 0.1395448293E+01 -0.2196203690E+00 +2 0.3893265318E+00 0.2255954336E+00 +3 0.1523797659E+00 0.9003984260E+00 P 3 - 1 1.3954480 0.0105876 - 2 0.3893260 0.5951670 - 3 0.1523800 0.4620010 +1 0.1512182352E+02 0.1559162750E+00 +2 0.3513986579E+01 0.6076837186E+00 +3 0.1142857498E+01 0.3919573931E+00 +P 3 +1 0.1395448293E+01 0.1058760429E-01 +2 0.3893265318E+00 0.5951670053E+00 +3 0.1523797659E+00 0.4620010120E+00 D 1 - 1 0.0900000 1.0000000 +1 0.090000 1.000000 ALUMINUM S 3 - 1 351.4214767 0.1543289673 - 2 64.01186067 0.5353281423 - 3 17.32410761 0.4446345422 +1 0.3514214767E+03 0.1543289673E+00 +2 0.6401186067E+02 0.5353281423E+00 +3 0.1732410761E+02 0.4446345422E+00 S 3 - 1 18.8993962 -0.0999672 - 2 4.3918132 0.3995128 - 3 1.4283540 0.7001155 -P 3 - 1 18.8993962 0.1559163 - 2 4.3918132 0.6076837 - 3 1.4283540 0.3919574 +1 0.1889939621E+02 -0.9996722919E-01 +2 0.4391813233E+01 0.3995128261E+00 +3 0.1428353970E+01 0.7001154689E+00 S 3 - 1 1.3954483 -0.2196204 - 2 0.3893265 0.2255954 - 3 0.1523798 0.9003984 +1 0.1395448293E+01 -0.2196203690E+00 +2 0.3893265318E+00 0.2255954336E+00 +3 0.1523797659E+00 0.9003984260E+00 P 3 - 1 1.3954483 0.0105876 - 2 0.3893265 0.5951670 - 3 0.1523798 0.4620010 +1 0.1889939621E+02 0.1559162750E+00 +2 0.4391813233E+01 0.6076837186E+00 +3 0.1428353970E+01 0.3919573931E+00 +P 3 +1 0.1395448293E+01 0.1058760429E-01 +2 0.3893265318E+00 0.5951670053E+00 +3 0.1523797659E+00 0.4620010120E+00 D 1 - 1 0.3900000 1.0000000 +1 0.390000 1.000000 SILICON S 3 - 1 407.7975514 0.1543289673 - 2 74.28083305 0.5353281423 - 3 20.10329229 0.4446345422 +1 0.4077975514E+03 0.1543289673E+00 +2 0.7428083305E+02 0.5353281423E+00 +3 0.2010329229E+02 0.4446345422E+00 S 3 - 1 23.1936561 -0.0999672 - 2 5.3897069 0.3995128 - 3 1.7529000 0.7001155 -P 3 - 1 23.1936561 0.1559163 - 2 5.3897069 0.6076837 - 3 1.7529000 0.3919574 +1 0.2319365606E+02 -0.9996722919E-01 +2 0.5389706871E+01 0.3995128261E+00 +3 0.1752899952E+01 0.7001154689E+00 S 3 - 1 1.4787406 -0.2196204 - 2 0.4125649 0.2255954 - 3 0.1614751 0.9003984 +1 0.1478740622E+01 -0.2196203690E+00 +2 0.4125648801E+00 0.2255954336E+00 +3 0.1614750979E+00 0.9003984260E+00 P 3 - 1 1.4787406 0.0105876 - 2 0.4125649 0.5951670 - 3 0.1614751 0.4620010 +1 0.2319365606E+02 0.1559162750E+00 +2 0.5389706871E+01 0.6076837186E+00 +3 0.1752899952E+01 0.3919573931E+00 +P 3 +1 0.1478740622E+01 0.1058760429E-01 +2 0.4125648801E+00 0.5951670053E+00 +3 0.1614750979E+00 0.4620010120E+00 D 1 - 1 0.3900000 1.0000000 +1 0.390000 1.000000 PHOSPHORUS S 3 - 1 468.3656378 0.1543289673 - 2 85.31338559 0.5353281423 - 3 23.08913156 0.4446345422 +1 0.4683656378E+03 0.1543289673E+00 +2 0.8531338559E+02 0.5353281423E+00 +3 0.2308913156E+02 0.4446345422E+00 S 3 - 1 28.0326396 -0.0999672 - 2 6.5141826 0.3995128 - 3 2.1186144 0.7001155 -P 3 - 1 28.0326396 0.1559163 - 2 6.5141826 0.6076837 - 3 2.1186144 0.3919574 +1 0.2803263958E+02 -0.9996722919E-01 +2 0.6514182577E+01 0.3995128261E+00 +3 0.2118614352E+01 0.7001154689E+00 S 3 - 1 1.7431032 -0.2196204 - 2 0.4863214 0.2255954 - 3 0.1903429 0.9003984 +1 0.1743103231E+01 -0.2196203690E+00 +2 0.4863213771E+00 0.2255954336E+00 +3 0.1903428909E+00 0.9003984260E+00 P 3 - 1 1.7431032 0.0105876 - 2 0.4863214 0.5951670 - 3 0.1903429 0.4620010 +1 0.2803263958E+02 0.1559162750E+00 +2 0.6514182577E+01 0.6076837186E+00 +3 0.2118614352E+01 0.3919573931E+00 +P 3 +1 0.1743103231E+01 0.1058760429E-01 +2 0.4863213771E+00 0.5951670053E+00 +3 0.1903428909E+00 0.4620010120E+00 D 1 - 1 0.3900000 1.0000000 +1 0.390000 1.000000 SULFUR S 3 - 1 533.1257359 0.1543289673 - 2 97.10951830 0.5353281423 - 3 26.28162542 0.4446345422 +1 0.5331257359E+03 0.1543289673E+00 +2 0.9710951830E+02 0.5353281423E+00 +3 0.2628162542E+02 0.4446345422E+00 S 3 - 1 33.3297517 -0.0999672 - 2 7.7451175 0.3995128 - 3 2.5189526 0.7001155 -P 3 - 1 33.3297517 0.1559163 - 2 7.7451175 0.6076837 - 3 2.5189526 0.3919574 +1 0.3332975173E+02 -0.9996722919E-01 +2 0.7745117521E+01 0.3995128261E+00 +3 0.2518952599E+01 0.7001154689E+00 S 3 - 1 2.0291943 -0.2196204 - 2 0.5661401 0.2255954 - 3 0.2215834 0.9003984 +1 0.2029194274E+01 -0.2196203690E+00 +2 0.5661400518E+00 0.2255954336E+00 +3 0.2215833792E+00 0.9003984260E+00 P 3 - 1 2.0291943 0.0105876 - 2 0.5661401 0.5951670 - 3 0.2215834 0.4620010 +1 0.3332975173E+02 0.1559162750E+00 +2 0.7745117521E+01 0.6076837186E+00 +3 0.2518952599E+01 0.3919573931E+00 +P 3 +1 0.2029194274E+01 0.1058760429E-01 +2 0.5661400518E+00 0.5951670053E+00 +3 0.2215833792E+00 0.4620010120E+00 D 1 - 1 0.3900000 1.0000000 +1 0.390000 1.000000 CHLORINE S 3 - 1 601.3456136 0.1543289673 - 2 109.5358542 0.5353281423 - 3 29.64467686 0.4446345422 +1 0.6013456136E+03 0.1543289673E+00 +2 0.1095358542E+03 0.5353281423E+00 +3 0.2964467686E+02 0.4446345422E+00 S 3 - 1 38.9604189 -0.0999672 - 2 9.0535635 0.3995128 - 3 2.9444998 0.7001155 -P 3 - 1 38.9604189 0.1559163 - 2 9.0535635 0.6076837 - 3 2.9444998 0.3919574 +1 0.3896041889E+02 -0.9996722919E-01 +2 0.9053563477E+01 0.3995128261E+00 +3 0.2944499834E+01 0.7001154689E+00 S 3 - 1 2.1293865 -0.2196204 - 2 0.5940934 0.2255954 - 3 0.2325241 0.9003984 +1 0.2129386495E+01 -0.2196203690E+00 +2 0.5940934274E+00 0.2255954336E+00 +3 0.2325241410E+00 0.9003984260E+00 P 3 - 1 2.1293865 0.0105876 - 2 0.5940934 0.5951670 - 3 0.2325241 0.4620010 +1 0.3896041889E+02 0.1559162750E+00 +2 0.9053563477E+01 0.6076837186E+00 +3 0.2944499834E+01 0.3919573931E+00 +P 3 +1 0.2129386495E+01 0.1058760429E-01 +2 0.5940934274E+00 0.5951670053E+00 +3 0.2325241410E+00 0.4620010120E+00 D 1 - 1 0.3900000 1.0000000 +1 0.390000 1.000000 ARGON S 3 - 1 674.4465184 0.1543289673 - 2 122.8512753 0.5353281423 - 3 33.24834945 0.4446345422 +1 0.6744465184E+03 0.1543289673E+00 +2 0.1228512753E+03 0.5353281423E+00 +3 0.3324834945E+02 0.4446345422E+00 S 3 - 1 45.1642439 -0.0999672 - 2 10.4951990 0.3995128 - 3 3.4133644 0.7001155 -P 3 - 1 45.1642439 0.1559163 - 2 10.4951990 0.6076837 - 3 3.4133644 0.3919574 +1 0.4516424392E+02 -0.9996722919E-01 +2 0.1049519900E+02 0.3995128261E+00 +3 0.3413364448E+01 0.7001154689E+00 S 3 - 1 2.6213665 -0.2196204 - 2 0.7313546 0.2255954 - 3 0.2862472 0.9003984 +1 0.2621366518E+01 -0.2196203690E+00 +2 0.7313546050E+00 0.2255954336E+00 +3 0.2862472356E+00 0.9003984260E+00 P 3 - 1 2.6213665 0.0105876 - 2 0.7313546 0.5951670 - 3 0.2862472 0.4620010 +1 0.4516424392E+02 0.1559162750E+00 +2 0.1049519900E+02 0.6076837186E+00 +3 0.3413364448E+01 0.3919573931E+00 +P 3 +1 0.2621366518E+01 0.1058760429E-01 +2 0.7313546050E+00 0.5951670053E+00 +3 0.2862472356E+00 0.4620010120E+00 D 1 - 1 0.3900000 1.0000000 - - +1 0.390000 1.000000 +$END \ No newline at end of file diff --git a/data/basis/sto-4g b/data/basis/sto-4g new file mode 100644 index 00000000..d42bc9e8 --- /dev/null +++ b/data/basis/sto-4g @@ -0,0 +1,2142 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: STO-4G +! Description: STO-4G Minimal Basis (4 functions/AO) +! Role: orbital +! Version: 1 (Data from Gaussian09) +!---------------------------------------------------------------------- + + +$DATA + +HYDROGEN +S 4 +1 0.8021420155E+01 0.5675242080E-01 +2 0.1467821061E+01 0.2601413550E+00 +3 0.4077767635E+00 0.5328461143E+00 +4 0.1353374420E+00 0.2916254405E+00 + +HELIUM +S 4 +1 0.1489982967E+02 0.5675242080E-01 +2 0.2726485258E+01 0.2601413550E+00 +3 0.7574474599E+00 0.5328461143E+00 +4 0.2513900027E+00 0.2916254405E+00 + +LITHIUM +S 4 +1 0.3774960873E+02 0.5675242080E-01 +2 0.6907713307E+01 0.2601413550E+00 +3 0.1919038397E+01 0.5328461143E+00 +4 0.6369115922E+00 0.2916254405E+00 +S 4 +1 0.1487042352E+01 -0.6220714565E-01 +2 0.3219127620E+00 0.2976804596E-04 +3 0.1046660300E+00 0.5588549221E+00 +4 0.4019868296E-01 0.4977673218E+00 +P 4 +1 0.1487042352E+01 0.4368434884E-01 +2 0.3219127620E+00 0.2863793984E+00 +3 0.1046660300E+00 0.5835753141E+00 +4 0.4019868296E-01 0.2463134378E+00 + +BERYLLIUM +S 4 +1 0.7064859542E+02 0.5675242080E-01 +2 0.1292782254E+02 0.2601413550E+00 +3 0.3591490662E+01 0.5328461143E+00 +4 0.1191983464E+01 0.2916254405E+00 +S 4 +1 0.3072833610E+01 -0.6220714565E-01 +2 0.6652025433E+00 0.2976804596E-04 +3 0.2162825386E+00 0.5588549221E+00 +4 0.8306680972E-01 0.4977673218E+00 +P 4 +1 0.3072833610E+01 0.4368434884E-01 +2 0.6652025433E+00 0.2863793984E+00 +3 0.2162825386E+00 0.5835753141E+00 +4 0.8306680972E-01 0.2463134378E+00 + +BORON +S 4 +1 0.1142614157E+03 0.5675242080E-01 +2 0.2090843133E+02 0.2601413550E+00 +3 0.5808591172E+01 0.5328461143E+00 +4 0.1927819192E+01 0.2916254405E+00 +S 4 +1 0.5227883269E+01 -0.6220714565E-01 +2 0.1131724554E+01 0.2976804596E-04 +3 0.3679665118E+00 0.5588549221E+00 +4 0.1413234948E+00 0.4977673218E+00 +P 4 +1 0.5227883269E+01 0.4368434884E-01 +2 0.1131724554E+01 0.2863793984E+00 +3 0.3679665118E+00 0.5835753141E+00 +4 0.1413234948E+00 0.2463134378E+00 + +CARBON +S 4 +1 0.1677158132E+03 0.5675242080E-01 +2 0.3068992749E+02 0.2601413550E+00 +3 0.8525997914E+01 0.5328461143E+00 +4 0.2829702061E+01 0.2916254405E+00 +S 4 +1 0.6873853272E+01 -0.6220714565E-01 +2 0.1488041742E+01 0.2976804596E-04 +3 0.4838187237E+00 0.5588549221E+00 +4 0.1858184120E+00 0.4977673218E+00 +P 4 +1 0.6873853272E+01 0.4368434884E-01 +2 0.1488041742E+01 0.2863793984E+00 +3 0.4838187237E+00 0.5835753141E+00 +4 0.1858184120E+00 0.2463134378E+00 + +NITROGEN +S 4 +1 0.2320916748E+03 0.5675242080E-01 +2 0.4246991702E+02 0.2601413550E+00 +3 0.1179860800E+02 0.5328461143E+00 +4 0.3915851928E+01 0.2916254405E+00 +S 4 +1 0.8835122724E+01 -0.6220714565E-01 +2 0.1912614496E+01 0.2976804596E-04 +3 0.6218634049E+00 0.5588549221E+00 +4 0.2388367062E+00 0.4977673218E+00 +P 4 +1 0.8835122724E+01 0.4368434884E-01 +2 0.1912614496E+01 0.2863793984E+00 +3 0.6218634049E+00 0.5835753141E+00 +4 0.2388367062E+00 0.2463134378E+00 + +OXYGEN +S 4 +1 0.3061014831E+03 0.5675242080E-01 +2 0.5601280012E+02 0.2601413550E+00 +3 0.1556096922E+02 0.5328461143E+00 +4 0.5164545794E+01 0.2916254405E+00 +S 4 +1 0.1176273735E+02 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: STO-5G +! Description: STO-5G Minimal Basis (5 functions/AO) +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: STO-6G +! Description: STO-6G Minimal Basis (6 functions/AO) +! Role: orbital +! Version: 1 (Data from Gaussian09) +!---------------------------------------------------------------------- + + +$DATA + +HYDROGEN +S 6 +1 0.3552322122E+02 0.9163596281E-02 +2 0.6513143725E+01 0.4936149294E-01 +3 0.1822142904E+01 0.1685383049E+00 +4 0.6259552659E+00 0.3705627997E+00 +5 0.2430767471E+00 0.4164915298E+00 +6 0.1001124280E+00 0.1303340841E+00 + +HELIUM +S 6 +1 0.6598456824E+02 0.9163596281E-02 +2 0.1209819836E+02 0.4936149294E-01 +3 0.3384639924E+01 0.1685383049E+00 +4 0.1162715163E+01 0.3705627997E+00 +5 0.4515163224E+00 0.4164915298E+00 +6 0.1859593559E+00 0.1303340841E+00 + +LITHIUM +S 6 +1 0.1671758462E+03 0.9163596281E-02 +2 0.3065150840E+02 0.4936149294E-01 +3 0.8575187477E+01 0.1685383049E+00 +4 0.2945808337E+01 0.3705627997E+00 +5 0.1143943581E+01 0.4164915298E+00 +6 0.4711391391E+00 0.1303340841E+00 +S 6 +1 0.6597563981E+01 -0.1325278809E-01 +2 0.1305830092E+01 -0.4699171014E-01 +3 0.4058510193E+00 -0.3378537151E-01 +4 0.1561455158E+00 0.2502417861E+00 +5 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0.1749990996E+01 0.8980784432E+00 +6 0.9683932259E+00 0.3690956849E+00 +S 6 +1 0.5086711066E+01 0.1267447151E-01 +2 0.1820488056E+01 0.3266734788E-02 +3 0.8598572421E+00 -0.4307553998E+00 +4 0.4592678867E+00 -0.3231998962E+00 +5 0.2643641279E+00 0.1104322879E+01 +6 0.1551086994E+00 0.4368498702E+00 +P 6 +1 0.5756136442E+04 0.3759696623E-02 +2 0.1139289623E+04 0.3767936984E-01 +3 0.3540903657E+03 0.1738967435E+00 +4 0.1362313267E+03 0.4180364347E+00 +5 0.5916535802E+02 0.4258595477E+00 +6 0.2711981246E+02 0.1017082955E+00 +P 6 +1 0.4376336798E+03 -0.8104943356E-02 +2 0.1260162187E+03 -0.1715478915E-01 +3 0.4956533386E+02 0.7369785762E-01 +4 0.2265304219E+02 0.3965149986E+00 +5 0.1127364910E+02 0.4978084880E+00 +6 0.5789718454E+01 0.1174825823E+00 +P 6 +1 0.4655219374E+02 -0.6877310609E-02 +2 0.1512456716E+02 -0.5085106480E-01 +3 0.6518766647E+01 -0.4206448162E-01 +4 0.3245930531E+01 0.3652395431E+00 +5 0.1749990996E+01 0.5915908715E+00 +6 0.9683932259E+00 0.1344127135E+00 +P 6 +1 0.5086711066E+01 -0.1105673292E-02 +2 0.1820488056E+01 -0.6243132446E-01 +3 0.8598572421E+00 -0.1628476766E+00 +4 0.4592678867E+00 0.3210328714E+00 +5 0.2643641279E+00 0.6964579592E+00 +6 0.1551086994E+00 0.1493146125E+00 +D 6 +1 0.4376336798E+03 0.6633434386E-02 +2 0.1260162187E+03 0.5958177963E-01 +3 0.4956533386E+02 0.2401949582E+00 +4 0.2265304219E+02 0.4648114679E+00 +5 0.1127364910E+02 0.3434092326E+00 +6 0.5789718454E+01 0.5389056980E-01 +D 6 +1 0.4655219374E+02 -0.4346377641E-02 +2 0.1512456716E+02 0.4891225526E-02 +3 0.6518766647E+01 0.1634802602E+00 +4 0.3245930531E+01 0.4807480840E+00 +5 0.1749990996E+01 0.3906920727E+00 +6 0.9683932259E+00 0.5786627339E-01 +$END \ No newline at end of file diff --git a/data/basis/sto-6g_star b/data/basis/sto-6g_star deleted file mode 100644 index e7ffbb3e..00000000 --- a/data/basis/sto-6g_star +++ /dev/null @@ -1,1529 +0,0 @@ -HYDROGEN -S 6 - 1 35.52322122 0.00916359628 - 2 6.513143725 0.04936149294 - 3 1.822142904 0.16853830490 - 4 0.625955266 0.37056279970 - 5 0.243076747 0.41649152980 - 6 0.100112428 0.13033408410 - -HELIUM -S 6 - 1 65.98456824 0.00916359628 - 2 12.09819836 0.04936149294 - 3 3.384639924 0.16853830490 - 4 1.162715163 0.37056279970 - 5 0.451516322 0.41649152980 - 6 0.185959356 0.13033408410 - -LITHIUM -S 6 - 1 167.17584620 0.00916359628 - 2 30.651508400 0.04936149294 - 3 8.5751874770 0.16853830490 - 4 2.9458083370 0.37056279970 - 5 1.1439435810 0.41649152980 - 6 0.4711391391 0.13033408410 -S 6 - 1 6.5975640 -0.0132528 - 2 1.3058301 -0.0469917 - 3 0.4058510 -0.0337854 - 4 0.1561455 0.2502418 - 5 0.0678141 0.5951173 - 6 0.0310842 0.2407062 -P 6 - 1 6.5975640 0.0037597 - 2 1.3058301 0.0376794 - 3 0.4058510 0.1738967 - 4 0.1561455 0.4180364 - 5 0.0678141 0.4258595 - 6 0.0310842 0.1017083 - -BERYLLIUM -S 6 - 1 312.87049370 0.00916359628 - 2 57.364462530 0.04936149294 - 3 16.048509400 0.16853830490 - 4 5.5130961190 0.37056279970 - 5 2.1408965530 0.41649152980 - 6 0.8817394283 0.13033408410 -S 6 - 1 13.6332474 -0.0132528 - 2 2.6983755 -0.0469917 - 3 0.8386531 -0.0337854 - 4 0.3226601 0.2502418 - 5 0.1401315 0.5951173 - 6 0.0642325 0.2407062 -P 6 - 1 13.6332474 0.0037597 - 2 2.6983755 0.0376794 - 3 0.8386531 0.1738967 - 4 0.3226601 0.4180364 - 5 0.1401315 0.4258595 - 6 0.0642325 0.1017083 - -BORON -S 6 - 1 506.01114720 0.00916359628 - 2 92.776814208 0.04936149294 - 3 25.955658144 0.16853830490 - 4 8.9164451376 0.37056279970 - 5 3.4625066112 0.41649152980 - 6 1.4260543128 0.13033408410 -S 6 - 1 23.1945750 -0.0132528 - 2 4.5908100 -0.0469917 - 3 1.4268195 -0.0337854 - 4 0.5489483 0.2502418 - 5 0.2384100 0.5951173 - 6 0.1092802 0.2407062 -P 6 - 1 23.1945750 0.0037597 - 2 4.5908100 0.0376794 - 3 1.4268195 0.1738967 - 4 0.5489483 0.4180364 - 5 0.2384100 0.4258595 - 6 0.1092802 0.1017083 - -CARBON -S 6 - 1 742.7370491 0.00916359628 - 2 136.1800249 0.04936149294 - 3 38.09826352 0.16853830490 - 4 13.08778177 0.37056279970 - 5 5.082368648 0.41649152980 - 6 2.093200076 0.13033408410 -S 6 - 1 30.4972395 -0.0132528 - 2 6.0361996 -0.0469917 - 3 1.8760463 -0.0337854 - 4 0.7217826 0.2502418 - 5 0.3134707 0.5951173 - 6 0.1436866 0.2407062 -P 6 - 1 30.4972395 0.0037597 - 2 6.0361996 0.0376794 - 3 1.8760463 0.1738967 - 4 0.7217826 0.4180364 - 5 0.3134707 0.4258595 - 6 0.1436866 0.1017083 - -NITROGEN -S 6 - 1 1027.8284580 0.00916359628 - 2 188.4512226 0.04936149294 - 3 52.72186097 0.16853830490 - 4 18.11138217 0.37056279970 - 5 7.033179691 0.41649152980 - 6 2.896651794 0.13033408410 -S 6 - 1 39.1988079 -0.0132528 - 2 7.7584671 -0.0469917 - 3 2.4113258 -0.0337854 - 4 0.9277239 0.2502418 - 5 0.4029111 0.5951173 - 6 0.1846837 0.2407062 -P 6 - 1 39.1988079 0.0037597 - 2 7.7584671 0.0376794 - 3 2.4113258 0.1738967 - 4 0.9277239 0.4180364 - 5 0.4029111 0.4258595 - 6 0.1846837 0.1017083 - -OXYGEN -S 6 - 1 1355.5842340 0.00916359628 - 2 248.5448855 0.04936149294 - 3 69.53390229 0.16853830490 - 4 23.88677211 0.37056279970 - 5 9.275932609 0.41649152980 - 6 3.820341298 0.13033408410 -S 6 - 1 52.1877620 -0.0132528 - 2 10.3293201 -0.0469917 - 3 3.2103450 -0.0337854 - 4 1.2351354 0.2502418 - 5 0.5364202 0.5951173 - 6 0.2458806 0.2407062 -P 6 - 1 52.1877620 0.0037597 - 2 10.3293201 0.0376794 - 3 3.2103450 0.1738967 - 4 1.2351354 0.4180364 - 5 0.5364202 0.4258595 - 6 0.2458806 0.1017083 - -FLUORINE -S 6 - 1 1728.6265740 0.00916359628 - 2 316.9417900 0.04936149294 - 3 88.66889139 0.16853830490 - 4 30.46015731 0.37056279970 - 5 11.82857044 0.41649152980 - 6 4.871658522 0.13033408410 -S 6 - 1 67.0322809 -0.0132528 - 2 13.2674378 -0.0469917 - 3 4.1235098 -0.0337854 - 4 1.5864628 0.2502418 - 5 0.6890019 0.5951173 - 6 0.3158200 0.2407062 -P 6 - 1 67.0322809 0.0037597 - 2 13.2674378 0.0376794 - 3 4.1235098 0.1738967 - 4 1.5864628 0.4180364 - 5 0.6890019 0.4258595 - 6 0.3158200 0.1017083 - -NEON -S 6 - 1 2146.9554750 0.00916359628 - 2 393.6419362 0.04936149294 - 3 110.1268283 0.16853830490 - 4 37.83153777 0.37056279970 - 5 14.69109318 0.41649152980 - 6 6.050603466 0.13033408410 -S 6 - 1 85.5044292 -0.0132528 - 2 16.9235580 -0.0469917 - 3 5.2598292 -0.0337854 - 4 2.0236459 0.2502418 - 5 0.8788708 0.5951173 - 6 0.4028508 0.2407062 -P 6 - 1 85.5044292 0.0037597 - 2 16.9235580 0.0376794 - 3 5.2598292 0.1738967 - 4 2.0236459 0.4180364 - 5 0.8788708 0.4258595 - 6 0.4028508 0.1017083 - -SODIUM -S 6 - 1 2600.7567710 0.00916359628 - 2 476.8459071 0.04936149294 - 3 133.4043010 0.16853830490 - 4 45.82797788 0.37056279970 - 5 17.79634487 0.41649152980 - 6 7.329517596 0.13033408410 -S 6 - 1 124.8424044 -0.0132528 - 2 24.7095699 -0.0469917 - 3 7.6797159 -0.0337854 - 4 2.9546635 0.2502418 - 5 1.2832124 0.5951173 - 6 0.5881901 0.2407062 -P 6 - 1 124.8424044 0.0037597 - 2 24.7095699 0.0376794 - 3 7.6797159 0.1738967 - 4 2.9546635 0.4180364 - 5 1.2832124 0.4258595 - 6 0.5881901 0.1017083 -S 6 - 1 9.4330060 -0.0079431 - 2 2.5262438 -0.0710026 - 3 0.9473683 -0.1785027 - 4 0.4240594 0.1510635 - 5 0.2098454 0.7354915 - 6 0.1081471 0.2760593 -P 6 - 1 9.4330060 -0.0071394 - 2 2.5262438 -0.0182928 - 3 0.9473683 0.0762162 - 4 0.4240594 0.4145099 - 5 0.2098454 0.4889621 - 6 0.1081471 0.1058817 - -MAGNESIUM -S 6 - 1 2600.7567710 0.00916359628 - 2 476.8459071 0.04936149294 - 3 133.4043010 0.16853830490 - 4 45.82797788 0.37056279970 - 5 17.79634487 0.41649152980 - 6 7.329517596 0.13033408410 -S 6 - 1 124.8424044 -0.0132528 - 2 24.7095699 -0.0469917 - 3 7.6797159 -0.0337854 - 4 2.9546635 0.2502418 - 5 1.2832124 0.5951173 - 6 0.5881901 0.2407062 -P 6 - 1 124.8424044 0.0037597 - 2 24.7095699 0.0376794 - 3 7.6797159 0.1738967 - 4 2.9546635 0.4180364 - 5 1.2832124 0.4258595 - 6 0.5881901 0.1017083 -S 6 - 1 9.4330060 -0.0079431 - 2 2.5262438 -0.0710026 - 3 0.9473683 -0.1785027 - 4 0.4240594 0.1510635 - 5 0.2098454 0.7354915 - 6 0.1081471 0.2760593 -P 6 - 1 9.4330060 -0.0071394 - 2 2.5262438 -0.0182928 - 3 0.9473683 0.0762162 - 4 0.4240594 0.4145099 - 5 0.2098454 0.4889621 - 6 0.1081471 0.1058817 - -ALUMINUM -S 6 - 1 0.3644586388E+04 0.00916359628 - 2 0.6682309248E+03 0.04936149294 - 3 0.1869469321E+03 0.16853830490 - 4 0.6422131675E+02 0.37056279970 - 5 0.2493901660E+02 0.41649152980 - 6 0.1027126426E+02 0.13033408410 -S 6 - 1 195.9641441 -0.0132528 - 2 38.7864183 -0.0469917 - 3 12.0547899 -0.0337854 - 4 4.6379122 0.2502418 - 5 2.0142484 0.5951173 - 6 0.9232774 0.2407062 -P 6 - 1 195.9641441 0.0037597 - 2 38.7864183 0.0376794 - 3 12.0547899 0.1738967 - 4 4.6379122 0.4180364 - 5 2.0142484 0.4258595 - 6 0.9232774 0.1017083 -S 6 - 1 8.9016775 -0.0079431 - 2 2.3839492 -0.0710026 - 3 0.8940063 -0.1785027 - 4 0.4001736 0.1510635 - 5 0.1980255 0.7354915 - 6 0.1020555 0.2760593 -P 6 - 1 8.9016775 -0.0071394 - 2 2.3839492 -0.0182928 - 3 0.8940063 0.0762162 - 4 0.4001736 0.4145099 - 5 0.1980255 0.4889621 - 6 0.1020555 0.1058817 - -SILICON -S 6 - 1 0.4229261737E+04 0.00916359628 - 2 0.7754305100E+03 0.04936149294 - 3 0.2169375129E+03 0.16853830490 - 4 0.7452389069E+02 0.37056279970 - 5 0.2893980755E+02 0.41649152980 - 6 0.1191901091E+02 0.13033408410 -S 6 - 1 240.4904849 -0.0132528 - 2 47.5993432 -0.0469917 - 3 14.7938404 -0.0337854 - 4 5.6917236 0.2502418 - 5 2.4719195 0.5951173 - 6 1.1330615 0.2407062 -P 6 - 1 240.4904849 0.0037597 - 2 47.5993432 0.0376794 - 3 14.7938404 0.1738967 - 4 5.6917236 0.4180364 - 5 2.4719195 0.4258595 - 6 1.1330615 0.1017083 -S 6 - 1 9.4330060 -0.0079431 - 2 2.5262438 -0.0710026 - 3 0.9473683 -0.1785027 - 4 0.4240594 0.1510635 - 5 0.2098454 0.7354915 - 6 0.1081471 0.2760593 -P 6 - 1 9.4330060 -0.0071394 - 2 2.5262438 -0.0182928 - 3 0.9473683 0.0762162 - 4 0.4240594 0.4145099 - 5 0.2098454 0.4889621 - 6 0.1081471 0.1058817 - -PHOSPHORUS -S 6 - 1 0.4857412371E+04 0.00916359628 - 2 0.8906012410E+03 0.04936149294 - 3 0.2491581331E+03 0.16853830490 - 4 0.8559254335E+02 0.37056279970 - 5 0.3323808927E+02 0.41649152980 - 6 0.1368928069E+02 0.13033408410 -S 6 - 1 290.6649590 -0.0132528 - 2 57.5301810 -0.0469917 - 3 17.8803374 -0.0337854 - 4 6.8792103 0.2502418 - 5 2.9876457 0.5951173 - 6 1.3694566 0.2407062 -P 6 - 1 290.6649590 0.0037597 - 2 57.5301810 0.0376794 - 3 17.8803374 0.1738967 - 4 6.8792103 0.4180364 - 5 2.9876457 0.4258595 - 6 1.3694566 0.1017083 -S 6 - 1 11.1193965 -0.0079431 - 2 2.9778743 -0.0710026 - 3 1.1167345 -0.1785027 - 4 0.4998709 0.1510635 - 5 0.2473606 0.7354915 - 6 0.1274811 0.2760593 -P 6 - 1 11.1193965 -0.0071394 - 2 2.9778743 -0.0182928 - 3 1.1167345 0.0762162 - 4 0.4998709 0.4145099 - 5 0.2473606 0.4889621 - 6 0.1274811 0.1058817 - -SULFUR -S 6 - 1 0.5529038289E+04 0.00916359628 - 2 0.1013743118E+04 0.04936149294 - 3 0.2836087927E+03 0.16853830490 - 4 0.9742727471E+02 0.37056279970 - 5 0.3783386178E+02 0.41649152980 - 6 0.1558207360E+02 0.13033408410 -S 6 - 1 345.5896791 -0.0132528 - 2 68.4012166 -0.0469917 - 3 21.2590471 -0.0337854 - 4 8.1791217 0.2502418 - 5 3.5521981 0.5951173 - 6 1.6282323 0.2407062 -P 6 - 1 345.5896791 0.0037597 - 2 68.4012166 0.0376794 - 3 21.2590471 0.1738967 - 4 8.1791217 0.4180364 - 5 3.5521981 0.4258595 - 6 1.6282323 0.1017083 -S 6 - 1 12.9443944 -0.0079431 - 2 3.4666251 -0.0710026 - 3 1.3000212 -0.1785027 - 4 0.5819134 0.1510635 - 5 0.2879593 0.7354915 - 6 0.1484043 0.2760593 -P 6 - 1 12.9443944 -0.0071394 - 2 3.4666251 -0.0182928 - 3 1.3000212 0.0762162 - 4 0.5819134 0.4145099 - 5 0.2879593 0.4889621 - 6 0.1484043 0.1058817 - -CHLORINE -S 6 - 1 0.6236545525E+04 0.00916359628 - 2 0.1143463795E+04 0.04936149294 - 3 0.3198999635E+03 0.16853830490 - 4 0.1098942714E+03 0.37056279970 - 5 0.4267516141E+02 0.41649152980 - 6 0.1757598814E+02 0.13033408410 -S 6 - 1 403.9729660 -0.0132528 - 2 79.9567927 -0.0469917 - 3 24.8505116 -0.0337854 - 4 9.5608875 0.2502418 - 5 4.1523000 0.5951173 - 6 1.9033029 0.2407062 -P 6 - 1 403.9729660 0.0037597 - 2 79.9567927 0.0376794 - 3 24.8505116 0.1738967 - 4 9.5608875 0.4180364 - 5 4.1523000 0.4258595 - 6 1.9033029 0.1017083 -S 6 - 1 13.5835287 -0.0079431 - 2 3.6377910 -0.0710026 - 3 1.3642103 -0.1785027 - 4 0.6106456 0.1510635 - 5 0.3021774 0.7354915 - 6 0.1557318 0.2760593 -P 6 - 1 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0.2542608299E+04 0.4936149294E-01 - 3 0.7113301755E+03 0.1685383049E+00 - 4 0.2443611136E+03 0.3705627997E+00 - 5 0.9489257116E+02 0.4164915298E+00 - 6 0.3908200111E+02 0.1303340841E+00 -S 6 - 1 1057.8461930 -0.0132528 - 2 209.3753687 -0.0469917 - 3 65.0737085 -0.0337854 - 4 25.0362012 0.2502418 - 5 10.8732392 0.5951173 - 6 4.9840011 0.2407062 -P 6 - 1 1057.8461930 0.0037597 - 2 209.3753687 0.0376794 - 3 65.0737085 0.1738967 - 4 25.0362012 0.4180364 - 5 10.8732392 0.4258595 - 6 4.9840011 0.1017083 -S 6 - 1 46.1240007 -0.0079431 - 2 13.2813639 -0.0710026 - 3 5.2238929 -0.1785027 - 4 2.3874966 0.1510635 - 5 1.1881759 0.7354915 - 6 0.6102021 0.2760593 -P 6 - 1 46.1240007 -0.0071394 - 2 13.2813639 -0.0182928 - 3 5.2238929 0.0762162 - 4 2.3874966 0.4145099 - 5 1.1881759 0.4889621 - 6 0.6102021 0.1058817 -S 6 - 1 3.7171545 0.0037751 - 2 1.1960522 -0.0558596 - 3 0.5110320 -0.3192946 - 4 0.2548334 -0.0276478 - 5 0.1375479 0.9049199 - 6 0.0764847 0.3406258 -P 6 - 1 3.7171545 -0.0070521 - 2 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-S 6 - 1 0.2001011084E+05 0.9163596280E-02 - 2 0.3668831918E+04 0.4936149294E-01 - 3 0.1026406959E+04 0.1685383049E+00 - 4 0.3525984925E+03 0.3705627997E+00 - 5 0.1369243127E+03 0.4164915298E+00 - 6 0.5639299342E+02 0.1303340841E+00 -S 6 - 1 1615.8918640 -0.0132528 - 2 319.8271707 -0.0469917 - 3 99.4020463 -0.0337854 - 4 38.2435501 0.2502418 - 5 16.6091999 0.5951173 - 6 7.6132115 0.2407062 -P 6 - 1 1615.8918640 0.0037597 - 2 319.8271707 0.0376794 - 3 99.4020463 0.1738967 - 4 38.2435501 0.4180364 - 5 16.6091999 0.4258595 - 6 7.6132115 0.1017083 -S 6 - 1 73.5492150 -0.0079431 - 2 21.1784293 -0.0710026 - 3 8.3300065 -0.1785027 - 4 3.8070961 0.1510635 - 5 1.8946623 0.7354915 - 6 0.9730267 0.2760593 -P 6 - 1 73.5492150 -0.0071394 - 2 21.1784293 -0.0182928 - 3 8.3300065 0.0762162 - 4 3.8070961 0.4145099 - 5 1.8946623 0.4889621 - 6 0.9730267 0.1058817 -S 6 - 1 4.9288991 0.0037751 - 2 1.5859499 -0.0558596 - 3 0.6776219 -0.3192946 - 4 0.3379057 -0.0276478 - 5 0.1823867 0.9049199 - 6 0.1014177 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21.7535690 -0.0710026 - 3 8.5562233 -0.1785027 - 4 3.9104849 0.1510635 - 5 1.9461154 0.7354915 - 6 0.9994510 0.2760593 -P 6 - 1 75.5465810 -0.0071394 - 2 21.7535690 -0.0182928 - 3 8.5562233 0.0762162 - 4 3.9104849 0.4145099 - 5 1.9461154 0.4889621 - 6 0.9994510 0.1058817 -S 6 - 1 4.4237210 0.0037751 - 2 1.4234010 -0.0558596 - 3 0.6081704 -0.3192946 - 4 0.3032727 -0.0276478 - 5 0.1636933 0.9049199 - 6 0.0910231 0.3406258 -P 6 - 1 4.4237210 -0.0070521 - 2 1.4234010 -0.0525950 - 3 0.6081704 -0.0377345 - 4 0.3032727 0.3874773 - 5 0.1636933 0.5791672 - 6 0.0910231 0.1221817 -D 6 - 1 0.7554658101E+02 0.6633434386E-02 - 2 0.2175356905E+02 0.5958177963E-01 - 3 0.8556223350E+01 0.2401949582E+00 - 4 0.3910484878E+01 0.4648114679E+00 - 5 0.1946115403E+01 0.3434092326E+00 - 6 0.9994510350E+00 0.5389056980E-01 - -GERMANIUM -S 6 - 1 0.2277866493E+05 0.9163596280E-02 - 2 0.4176443280E+04 0.4936149294E-01 - 3 0.1168418325E+04 0.1685383049E+00 - 4 0.4013832297E+03 0.3705627997E+00 - 5 0.1558688538E+03 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0.8501816438E+02 0.6633434386E-02 - 2 0.2448090284E+02 0.5958177963E-01 - 3 0.9628952013E+01 0.2401949582E+00 - 4 0.4400758337E+01 0.4648114679E+00 - 5 0.2190107838E+01 0.3434092326E+00 - 6 0.1124756293E+01 0.5389056980E-01 - -ARSENIC -S 6 - 1 0.2423766988E+05 0.9163596280E-02 - 2 0.4443950241E+04 0.4936149294E-01 - 3 0.1243257133E+04 0.1685383049E+00 - 4 0.4270923800E+03 0.3705627997E+00 - 5 0.1658524692E+03 0.4164915298E+00 - 6 0.6830720576E+02 0.1303340841E+00 -S 6 - 1 2003.2224750 -0.0132528 - 2 396.4900070 -0.0469917 - 3 123.2287987 -0.0337854 - 4 47.4105606 0.2502418 - 5 20.5904388 0.5951173 - 6 9.4381046 0.2407062 -P 6 - 1 2003.2224750 0.0037597 - 2 396.4900070 0.0376794 - 3 123.2287987 0.1738967 - 4 47.4105606 0.4180364 - 5 20.5904388 0.4258595 - 6 9.4381046 0.1017083 -S 6 - 1 95.0489556 -0.0079431 - 2 27.3692600 -0.0710026 - 3 10.7650152 -0.1785027 - 4 4.9199778 0.1510635 - 5 2.4485057 0.7354915 - 6 1.2574596 0.2760593 -P 6 - 1 95.0489556 -0.0071394 - 2 27.3692600 -0.0182928 - 3 10.7650152 0.0762162 - 4 4.9199778 0.4145099 - 5 2.4485057 0.4889621 - 6 1.2574596 0.1058817 -S 6 - 1 6.1364111 0.0037751 - 2 1.9744857 -0.0558596 - 3 0.8436299 -0.3192946 - 4 0.4206880 -0.0276478 - 5 0.2270689 0.9049199 - 6 0.1262636 0.3406258 -P 6 - 1 6.1364111 -0.0070521 - 2 1.9744857 -0.0525950 - 3 0.8436299 -0.0377345 - 4 0.4206880 0.3874773 - 5 0.2270689 0.5791672 - 6 0.1262636 0.1221817 -D 6 - 1 0.9504895563E+02 0.6633434386E-02 - 2 0.2736926003E+02 0.5958177963E-01 - 3 0.1076501521E+02 0.2401949582E+00 - 4 0.4919977830E+01 0.4648114679E+00 - 5 0.2448505731E+01 0.3434092326E+00 - 6 0.1257459647E+01 0.5389056980E-01 - -SELENIUM -S 6 - 1 0.2572654013E+05 0.9163596280E-02 - 2 0.4716932971E+04 0.4936149294E-01 - 3 0.1319627864E+04 0.1685383049E+00 - 4 0.4533277871E+03 0.3705627997E+00 - 5 0.1760404454E+03 0.4164915298E+00 - 6 0.7250317701E+02 0.1303340841E+00 -S 6 - 1 2137.6107300 -0.0132528 - 2 423.0889499 -0.0469917 - 3 131.4957303 -0.0337854 - 4 50.5911471 0.2502418 - 5 21.9717697 0.5951173 - 6 10.0712696 0.2407062 -P 6 - 1 2137.6107300 0.0037597 - 2 423.0889499 0.0376794 - 3 131.4957303 0.1738967 - 4 50.5911471 0.4180364 - 5 21.9717697 0.4258595 - 6 10.0712696 0.1017083 -S 6 - 1 105.6389548 -0.0079431 - 2 30.4186406 -0.0710026 - 3 11.9644129 -0.1785027 - 4 5.4681434 0.1510635 - 5 2.7213091 0.7354915 - 6 1.3975611 0.2760593 -P 6 - 1 105.6389548 -0.0071394 - 2 30.4186406 -0.0182928 - 3 11.9644129 0.0762162 - 4 5.4681434 0.4145099 - 5 2.7213091 0.4889621 - 6 1.3975611 0.1058817 -S 6 - 1 6.7289712 0.0037751 - 2 2.1651511 -0.0558596 - 3 0.9250947 -0.3192946 - 4 0.4613115 -0.0276478 - 5 0.2489957 0.9049199 - 6 0.1384562 0.3406258 -P 6 - 1 6.7289712 -0.0070521 - 2 2.1651511 -0.0525950 - 3 0.9250947 -0.0377345 - 4 0.4613115 0.3874773 - 5 0.2489957 0.5791672 - 6 0.1384562 0.1221817 -D 6 - 1 0.1056389548E+03 0.6633434386E-02 - 2 0.3041864061E+02 0.5958177963E-01 - 3 0.1196441294E+02 0.2401949582E+00 - 4 0.5468143358E+01 0.4648114679E+00 - 5 0.2721309082E+01 0.3434092326E+00 - 6 0.1397561098E+01 0.5389056980E-01 - -BROMINE -S 6 - 1 0.2727566077E+05 0.9163596280E-02 - 2 0.5000962544E+04 0.4936149294E-01 - 3 0.1399089103E+04 0.1685383049E+00 - 4 0.4806248674E+03 0.3705627997E+00 - 5 0.1866407005E+03 0.4164915298E+00 - 6 0.7686894743E+02 0.1303340841E+00 -S 6 - 1 2279.4263980 -0.0132528 - 2 451.1579717 -0.0469917 - 3 140.2195613 -0.0337854 - 4 53.9475194 0.2502418 - 5 23.4294444 0.5951173 - 6 10.7394286 0.2407062 -P 6 - 1 2279.4263980 0.0037597 - 2 451.1579717 0.0376794 - 3 140.2195613 0.1738967 - 4 53.9475194 0.4180364 - 5 23.4294444 0.4258595 - 6 10.7394286 0.1017083 -S 6 - 1 116.7881618 -0.0079431 - 2 33.6290446 -0.0710026 - 3 13.2271452 -0.1785027 - 4 6.0452549 0.1510635 - 5 3.0085179 0.7354915 - 6 1.5450606 0.2760593 -P 6 - 1 116.7881618 -0.0071394 - 2 33.6290446 -0.0182928 - 3 13.2271452 0.0762162 - 4 6.0452549 0.4145099 - 5 3.0085179 0.4889621 - 6 1.5450606 0.1058817 -S 6 - 1 7.7338659 0.0037751 - 2 2.4884916 -0.0558596 - 3 1.0632470 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- 3 1.0357592 0.3929396 - -COPPER -S 6 - 1 337200.0000000 0.0002800 - 2 50072.9000000 0.0021700 - 3 11373.4000000 0.0112200 - 4 3239.8200000 0.0446210 - 5 1071.9700000 0.1383600 - 6 395.0990000 0.3125500 -S 2 - 1 158.3990000 0.4106000 - 2 67.3591000 0.2145300 -S 1 - 1 22.2983000 1.0000000 -S 1 - 1 9.3935700 1.0000000 -S 1 - 1 2.5784800 1.0000000 -S 1 - 1 0.9640800 1.0000000 -S 1 - 1 0.1133030 1.0000000 -S 1 - 1 0.0407910 1.0000000 -P 3 - 1 2245.2900000 0.0022600 - 2 532.1060000 0.0184100 - 3 172.1950000 0.0864600 -P 3 - 1 65.3239000 0.2545000 - 2 27.0551000 0.4341900 - 3 11.7435000 0.3339000 -P 1 - 1 4.6938200 1.0000000 -P 2 - 1 1.9066700 0.5693600 - 2 0.7114450 0.2470200 -P 1 - 1 0.2325980 1.0000000 -P 1 - 1 0.0692990 1.0000000 -D 3 - 1 48.5439000 0.0309700 - 2 13.5490000 0.1619600 - 3 4.5162800 0.3781200 -D 1 - 1 1.4732900 1.0000000 -D 1 - 1 0.4148750 1.0000000 -D 1 - 1 0.1491000 1.0000000 -F 3 - 1 8.0267373 0.1737857 - 2 2.8785728 0.5973381 - 3 1.2326390 0.3929396 - - diff --git a/docs/source/users_guide/qp_create_ezfio.rst b/docs/source/users_guide/qp_create_ezfio.rst index 266cc32a..3fe8bc07 100644 --- a/docs/source/users_guide/qp_create_ezfio.rst +++ b/docs/source/users_guide/qp_create_ezfio.rst @@ -34,9 +34,6 @@ Usage By default, the basis set is obtained from the local database of the. |qp| This option is mandatory . - If ```` is set to ``show``, the list of all available basis - sets is displayed. - .. option:: -c, --charge= @@ -83,8 +80,8 @@ following should be used:: qp_create_ezfio -b custom.basis molecule.xyz -Basis set files should be given in |GAMESS| format, where the full -names of the atoms are given, and the basis sets for each element are +Basis set files should be given in |GAMESS| format, without combined sp, spd, ... +contractions. The full names of the atoms are given, and the basis sets for each element are separated by a blank line. Here is an example :: HYDROGEN @@ -128,6 +125,12 @@ separated by a blank line. Here is an example :: 1 0.3430000 1.0000000 +Files can be extracted from the Basis Set Exchange database +https://www.basissetexchange.org , with the ``qp_basis`` tool. + + + + Using custom pseudo-potentials ------------------------------ diff --git a/etc/paths.rc b/etc/paths.rc index ce82358a..366286d7 100644 --- a/etc/paths.rc +++ b/etc/paths.rc @@ -38,5 +38,6 @@ export LD_LIBRARY_PATH=$(qp_prepend_export "LD_LIBRARY_PATH" "${QP_ROOT}"/lib) export LIBRARY_PATH=$(qp_prepend_export "LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64) export C_INCLUDE_PATH=$(qp_prepend_export "C_INCLUDE_PATH" "${QP_ROOT}"/include) +export CPATH=$(qp_prepend_export "CPATH" "${QP_ROOT}"/include) diff --git a/external/EZFIO.1.6.2.tar.gz b/external/EZFIO.1.6.2.tar.gz new file mode 100644 index 00000000..f364f88f Binary files /dev/null and b/external/EZFIO.1.6.2.tar.gz differ diff --git a/ocaml/Gto.ml b/ocaml/Gto.ml index 8a43333a..465e5627 100644 --- a/ocaml/Gto.ml +++ b/ocaml/Gto.ml @@ -40,8 +40,11 @@ let read_one in_channel = try input_line in_channel with | End_of_file -> raise End_Of_Basis in - if ( (String_ext.strip buffer) = "" ) then - raise End_Of_Basis; + let () = + match String_ext.strip buffer with + | "" | "$END" -> raise End_Of_Basis + | _ -> () + in let sym_str = String.sub buffer 0 2 in let n_str = String.sub buffer 2 ((String.length buffer)-2) in let sym = Symmetry.of_string (String_ext.strip sym_str) in diff --git a/ocaml/qp_create_ezfio.ml b/ocaml/qp_create_ezfio.ml index b4a78bde..8d09d55b 100644 --- a/ocaml/qp_create_ezfio.ml +++ b/ocaml/qp_create_ezfio.ml @@ -55,26 +55,6 @@ let dummy_centers ~threshold ~molecule ~nuclei = ) -(** Returns the list of available basis sets *) -let list_basis () = - let basis_list = - let ic = open_in (Qpackage.root ^ "/data/basis/00_README.rst") in - let n = in_channel_length ic in - let s = Bytes.create n in - really_input ic s 0 n; - close_in ic; - Bytes.to_string s - |> String_ext.split ~on:'\n' - |> List.filter (fun line -> String.length line > 1 && line.[0] <> '#') - |> List.map (fun line -> - match String_ext.split ~on:'\'' line with - | file :: name :: descr :: _ -> - Printf.sprintf "%s\n %s\n %s\n\n" file name (String.trim descr) - | _ -> assert false - ) - in - List.sort compare basis_list - (** Run the program *) let run ?o b au c d m p cart xyz_file = @@ -636,7 +616,7 @@ If a file with the same name as the basis set exists, this file will be read. O { opt=Mandatory; short='b'; long="basis"; arg=With_arg ""; - doc="Name of basis set. If =show, the list of all basis sets is displayed."} ; + doc="Name of basis set file. Searched in ${QP_ROOT}/data/basis if not found."} ; { opt=Optional ; short='a'; long="au"; arg=Without_arg; @@ -712,13 +692,6 @@ If a file with the same name as the basis set exists, this file will be read. O Command_line.get_bool "cartesian" in - if basis = "show" then - begin - list_basis () - |> List.iter print_endline; - exit 0 - end; - let xyz_filename = match Command_line.anon_args () with | [x] -> x diff --git a/ocaml/qptypes_generator.ml b/ocaml/qptypes_generator.ml index 2c54a218..ce99fc78 100644 --- a/ocaml/qptypes_generator.ml +++ b/ocaml/qptypes_generator.ml @@ -219,22 +219,19 @@ module Perturbation : sig end = struct type t = | EN - | Barycentric - | Variance + | HF | SOP [@@deriving sexp] let to_string = function | EN -> \"EN\" - | Variance -> \"Variance\" - | Barycentric -> \"Barycentric\" + | HF -> \"HF\" | SOP -> \"SOP\" let of_string s = match (String.lowercase_ascii s) with | \"sop\" -> SOP | \"en\" -> EN - | \"variance\" -> Variance - | \"barycentric\" -> Barycentric + | \"hf\" -> HF | _ -> raise (Invalid_argument (\"Wrong Perturbation type : \"^s)) end " diff --git a/scripts/compilation/qp_create_ninja b/scripts/compilation/qp_create_ninja index 8381d1a2..bb064d85 100755 --- a/scripts/compilation/qp_create_ninja +++ b/scripts/compilation/qp_create_ninja @@ -511,7 +511,7 @@ def ninja_irpf90_make_build(path_module, l_needed_molule, d_irp): # N i n j a _ b u i l d # # ~#~#~#~#~#~#~#~#~#~#~ # - l_include_dir = ["-I {0}".format(m.rel) for m in l_needed_molule] + l_include_dir = ["-I {0}".format(m.rel) for m in l_needed_molule] l_string = [ "build {0}: build_irpf90.ninja {1}".format(str_creation, str_depend), diff --git a/scripts/generate_h_apply.py b/scripts/generate_h_apply.py index 0f63308b..ef22a539 100644 --- a/scripts/generate_h_apply.py +++ b/scripts/generate_h_apply.py @@ -105,7 +105,6 @@ class H_apply(object): s["do_mono_excitations"] = d[do_mono_exc] s["do_double_excitations"] = d[do_double_exc] s["keys_work"] += "call fill_H_apply_buffer_no_selection(key_idx,keys_out,N_int,iproc)" - s["filter_integrals"] = "array_pairs = .True." if SingleRef: s["filter_integrals"] = """ diff --git a/src/cipsi/cipsi.irp.f b/src/cipsi/cipsi.irp.f index ba922c49..a6ab6f8e 100644 --- a/src/cipsi/cipsi.irp.f +++ b/src/cipsi/cipsi.irp.f @@ -108,6 +108,7 @@ subroutine run_cipsi n_det_before = N_det to_select = int(sqrt(dble(N_states))*dble(N_det)*selection_factor) to_select = max(N_states_diag, to_select) + to_select = max(to_select,1) call ZMQ_selection(to_select, pt2, variance, norm) PROVIDE psi_coef diff --git a/src/cipsi/energy.irp.f b/src/cipsi/energy.irp.f index 0ae5ad79..37b29593 100644 --- a/src/cipsi/energy.irp.f +++ b/src/cipsi/energy.irp.f @@ -22,8 +22,6 @@ BEGIN_PROVIDER [ double precision, pt2_E0_denominator, (N_states) ] enddo else if (h0_type == "Barycentric") then pt2_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states) - else if (h0_type == "Variance") then - pt2_E0_denominator(1:N_states) = psi_energy(1:N_states) !1.d0-nuclear_repulsion else if (h0_type == "SOP") then pt2_E0_denominator(1:N_states) = psi_energy(1:N_states) else diff --git a/src/cipsi/selection.irp.f b/src/cipsi/selection.irp.f index af63bbd8..88012b50 100644 --- a/src/cipsi/selection.irp.f +++ b/src/cipsi/selection.irp.f @@ -13,7 +13,7 @@ END_PROVIDER BEGIN_PROVIDER [ double precision, variance_match_weight, (N_states) ] implicit none BEGIN_DOC - ! Weights adjusted along the selection to make the variances + ! Weights adjusted along the selection to make the variances ! of each state coincide. END_DOC variance_match_weight(:) = 1.d0 @@ -46,10 +46,10 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st) i_iter = 1 endif - dt = 4.d0 + dt = 4.d0 do k=1,N_st - rpt2(k) = pt2(k)/(1.d0 + norm(k)) + rpt2(k) = pt2(k)/(1.d0 + norm(k)) enddo avg = sum(rpt2(1:N_st)) / dble(N_st) @@ -90,7 +90,7 @@ BEGIN_PROVIDER [ double precision, selection_weight, (N_states) ] case (1) print *, 'Using 1/c_max^2 weight in selection' - selection_weight(1:N_states) = c0_weight(1:N_states) + selection_weight(1:N_states) = c0_weight(1:N_states) case (2) print *, 'Using pt2-matching weight in selection' @@ -114,7 +114,7 @@ BEGIN_PROVIDER [ double precision, selection_weight, (N_states) ] print *, '# var weight ', real(variance_match_weight(:),4) case (6) - print *, 'Using CI coefficient-based selection' + print *, 'Using CI coefficient-based selection' selection_weight(1:N_states) = c0_weight(1:N_states) case (7) @@ -289,34 +289,34 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d monoAdo = .true. monoBdo = .true. - - + + do k=1,N_int hole (k,1) = iand(psi_det_generators(k,1,i_generator), hole_mask(k,1)) hole (k,2) = iand(psi_det_generators(k,2,i_generator), hole_mask(k,2)) particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), particle_mask(k,1)) particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), particle_mask(k,2)) enddo - - + + integer :: N_holes(2), N_particles(2) integer :: hole_list(N_int*bit_kind_size,2) integer :: particle_list(N_int*bit_kind_size,2) - + call bitstring_to_list_ab(hole , hole_list , N_holes , N_int) call bitstring_to_list_ab(particle, particle_list, N_particles, N_int) - + integer :: l_a, nmax, idx integer, allocatable :: indices(:), exc_degree(:), iorder(:) allocate (indices(N_det), & exc_degree(max(N_det_alpha_unique,N_det_beta_unique))) - + k=1 do i=1,N_det_alpha_unique call get_excitation_degree_spin(psi_det_alpha_unique(1,i), & psi_det_generators(1,1,i_generator), exc_degree(i), N_int) enddo - + do j=1,N_det_beta_unique call get_excitation_degree_spin(psi_det_beta_unique(1,j), & psi_det_generators(1,2,i_generator), nt, N_int) @@ -332,12 +332,12 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d endif enddo enddo - + do i=1,N_det_beta_unique call get_excitation_degree_spin(psi_det_beta_unique(1,i), & psi_det_generators(1,2,i_generator), exc_degree(i), N_int) enddo - + do j=1,N_det_alpha_unique call get_excitation_degree_spin(psi_det_alpha_unique(1,j), & psi_det_generators(1,1,i_generator), nt, N_int) @@ -356,7 +356,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d endif enddo enddo - + deallocate(exc_degree) nmax=k-1 @@ -366,18 +366,18 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d enddo call isort(indices,iorder,nmax) deallocate(iorder) - + ! Start with 32 elements. Size will double along with the filtering. allocate(preinteresting(0:32), prefullinteresting(0:32), & interesting(0:32), fullinteresting(0:32)) preinteresting(:) = 0 prefullinteresting(:) = 0 - + do i=1,N_int negMask(i,1) = not(psi_det_generators(i,1,i_generator)) negMask(i,2) = not(psi_det_generators(i,2,i_generator)) end do - + do k=1,nmax i = indices(k) mobMask(1,1) = iand(negMask(1,1), psi_det_sorted(1,1,i)) @@ -388,10 +388,10 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d mobMask(j,2) = iand(negMask(j,2), psi_det_sorted(j,2,i)) nt = nt + popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) end do - + if(nt <= 4) then if(i <= N_det_selectors) then - sze = preinteresting(0) + sze = preinteresting(0) if (sze+1 == size(preinteresting)) then allocate (tmp_array(0:sze)) tmp_array(0:sze) = preinteresting(0:sze) @@ -403,7 +403,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d preinteresting(0) = sze+1 preinteresting(sze+1) = i else if(nt <= 2) then - sze = prefullinteresting(0) + sze = prefullinteresting(0) if (sze+1 == size(prefullinteresting)) then allocate (tmp_array(0:sze)) tmp_array(0:sze) = prefullinteresting(0:sze) @@ -422,17 +422,17 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d ! !$OMP CRITICAL ! print *, 'Step1: ', i_generator, preinteresting(0) ! !$OMP END CRITICAL - + allocate(banned(mo_num, mo_num,2), bannedOrb(mo_num, 2)) allocate (mat(N_states, mo_num, mo_num)) maskInd = -1 - + integer :: nb_count, maskInd_save logical :: monoBdo_save logical :: found do s1=1,2 do i1=N_holes(s1),1,-1 ! Generate low excitations first - + found = .False. monoBdo_save = monoBdo maskInd_save = maskInd @@ -447,21 +447,21 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d enddo if(s1 /= s2) monoBdo = .false. enddo - + if (.not.found) cycle monoBdo = monoBdo_save maskInd = maskInd_save - + h1 = hole_list(i1,s1) call apply_hole(psi_det_generators(1,1,i_generator), s1,h1, pmask, ok, N_int) - + negMask = not(pmask) - + interesting(0) = 0 fullinteresting(0) = 0 - + do ii=1,preinteresting(0) - i = preinteresting(ii) + i = preinteresting(ii) select case (N_int) case (1) mobMask(1,1) = iand(negMask(1,1), psi_det_sorted(1,1,i)) @@ -515,9 +515,9 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d endif end do end select - + if(nt <= 4) then - sze = interesting(0) + sze = interesting(0) if (sze+1 == size(interesting)) then allocate (tmp_array(0:sze)) tmp_array(0:sze) = interesting(0:sze) @@ -529,7 +529,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d interesting(0) = sze+1 interesting(sze+1) = i if(nt <= 2) then - sze = fullinteresting(0) + sze = fullinteresting(0) if (sze+1 == size(fullinteresting)) then allocate (tmp_array(0:sze)) tmp_array(0:sze) = fullinteresting(0:sze) @@ -542,9 +542,9 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d fullinteresting(sze+1) = i end if end if - + end do - + do ii=1,prefullinteresting(0) i = prefullinteresting(ii) nt = 0 @@ -560,7 +560,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d end do if(nt <= 2) then - sze = fullinteresting(0) + sze = fullinteresting(0) if (sze+1 == size(fullinteresting)) then allocate (tmp_array(0:sze)) tmp_array(0:sze) = fullinteresting(0:sze) @@ -577,7 +577,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d allocate (fullminilist (N_int, 2, fullinteresting(0)), & minilist (N_int, 2, interesting(0)) ) if(pert_2rdm)then - allocate(coef_fullminilist_rev(N_states,fullinteresting(0))) + allocate(coef_fullminilist_rev(N_states,fullinteresting(0))) do i=1,fullinteresting(0) do j = 1, N_states coef_fullminilist_rev(j,i) = psi_coef_sorted(fullinteresting(i),j) @@ -588,7 +588,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d do i=1,fullinteresting(0) fullminilist(1:N_int,1:2,i) = psi_det_sorted(1:N_int,1:2,fullinteresting(i)) enddo - + do i=1,interesting(0) minilist(1:N_int,1:2,i) = psi_det_sorted(1:N_int,1:2,interesting(i)) enddo @@ -624,21 +624,21 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d monoAdo = .false. end if end if - + maskInd = maskInd + 1 if(mod(maskInd, csubset) == (subset-1)) then - + call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting) if(fullMatch) cycle ! !$OMP CRITICAL ! print *, 'Step3: ', i_generator, h1, interesting(0) ! !$OMP END CRITICAL - + call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting) - + if(.not.pert_2rdm)then call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm, mat, buf) - else + else call fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm, mat, buf,fullminilist, coef_fullminilist_rev, fullinteresting(0)) endif end if @@ -682,7 +682,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d double precision, allocatable :: values(:) integer, allocatable :: keys(:,:) integer :: nkeys - + if(sp == 3) then s1 = 1 @@ -712,7 +712,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d ! to a determinant of the future. In that case, the determinant will be ! detected as already generated when generating in the future with a ! double excitation. -! +! ! if (.not.do_singles) then ! if ((h1 == p1) .or. (h2 == p2)) then ! cycle @@ -783,6 +783,8 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d norm(istate) = norm(istate) + coef * coef !!!DEBUG +! pt2(istate) = pt2(istate) - e_pert + alpha_h_psi**2/delta_E +! ! integer :: k ! double precision :: alpha_h_psi_2,hij ! alpha_h_psi_2 = 0.d0 @@ -792,7 +794,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d ! enddo ! if(dabs(alpha_h_psi_2 - alpha_h_psi).gt.1.d-12)then ! call debug_det(psi_det_generators(1,1,i_generator),N_int) -! call debug_det(det,N_int) +! call debug_det(det,N_int) ! print*,'alpha_h_psi,alpha_h_psi_2 = ',alpha_h_psi,alpha_h_psi_2 ! stop ! endif @@ -816,7 +818,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d if(pseudo_sym)then - if(dabs(mat(1, p1, p2)).lt.thresh_sym)then + if(dabs(mat(1, p1, p2)).lt.thresh_sym)then w = 0.d0 endif endif @@ -857,7 +859,7 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere negMask(i,2) = not(mask(i,2)) end do - do i=1, N_sel + do i=1, N_sel if (interesting(i) < 0) then stop 'prefetch interesting(i) and det(i)' endif @@ -1210,7 +1212,7 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) endif end if ! enddo -! +! putj = p2 ! do puti=1,mo_num !HOT if(.not. banned(putj,puti,bant)) then @@ -1573,15 +1575,15 @@ subroutine get_d0_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, double precision, intent(in) :: coefs(N_states) double precision, intent(inout) :: mat(N_states, mo_num, mo_num) integer, intent(in) :: h(0:2,2), p(0:4,2), sp - + integer :: i, j, s, h1, h2, p1, p2, puti, putj double precision :: hij, phase double precision, external :: get_phase_bi, mo_two_e_integral logical :: ok - + integer :: bant bant = 1 - + if(sp == 3) then ! AB h1 = p(1,1) @@ -1619,7 +1621,7 @@ subroutine get_d0_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, end do end do end if -end +end subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) use bitmasks @@ -1639,27 +1641,27 @@ subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, logical, allocatable :: lbanned(:,:) integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j integer :: hfix, pfix, h1, h2, p1, p2, ib - + integer, parameter :: turn2(2) = (/2,1/) integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/)) - + integer :: bant - - + + allocate (lbanned(mo_num, 2)) lbanned = bannedOrb - + do i=1, p(0,1) lbanned(p(i,1), 1) = .true. end do do i=1, p(0,2) lbanned(p(i,2), 2) = .true. end do - + ma = 1 if(p(0,2) >= 2) ma = 2 mi = turn2(ma) - + bant = 1 if(sp == 3) then @@ -1682,7 +1684,7 @@ subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, tmp_row(1:N_states,putj) += hij * coefs(1:N_states) end do - if(ma == 1) then + if(ma == 1) then mat(1:N_states,1:mo_num,puti) += tmp_row(1:N_states,1:mo_num) else mat(1:N_states,puti,1:mo_num) += tmp_row(1:N_states,1:mo_num) @@ -1701,14 +1703,14 @@ subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, hij = mo_two_e_integral(p2,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, N_int) tmp_row(:,puti) += hij * coefs(:) end if - + putj = p2 if(.not. banned(putj,puti,bant)) then hij = mo_two_e_integral(p1,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix, N_int) tmp_row2(:,puti) += hij * coefs(:) end if end do - + if(mi == 1) then mat(:,:,p1) += tmp_row(:,:) mat(:,:,p2) += tmp_row2(:,:) @@ -1752,7 +1754,7 @@ subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, hij = mo_two_e_integral(pfix, p1, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1, N_int) tmp_row(:,puti) += hij * coefs(:) end if - + putj = p1 if(.not. banned(puti,putj,1)) then hij = mo_two_e_integral(pfix, p2, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2, N_int) @@ -1788,7 +1790,7 @@ subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, mat(:, p1, p2) += coefs(:) * hij end do end do -end +end subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) use bitmasks @@ -1800,30 +1802,30 @@ subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, double precision, intent(in) :: coefs(N_states) double precision, intent(inout) :: mat(N_states, mo_num, mo_num) integer, intent(in) :: h(0:2,2), p(0:4,2), sp - + double precision, external :: get_phase_bi, mo_two_e_integral - + integer :: i, j, tip, ma, mi, puti, putj integer :: h1, h2, p1, p2, i1, i2 double precision :: hij, phase - + integer, parameter:: turn2d(2,3,4) = reshape((/0,0, 0,0, 0,0, 3,4, 0,0, 0,0, 2,4, 1,4, 0,0, 2,3, 1,3, 1,2 /), (/2,3,4/)) integer, parameter :: turn2(2) = (/2, 1/) integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/)) - + integer :: bant bant = 1 tip = p(0,1) * p(0,2) - + ma = sp if(p(0,1) > p(0,2)) ma = 1 if(p(0,1) < p(0,2)) ma = 2 mi = mod(ma, 2) + 1 - + if(sp == 3) then if(ma == 2) bant = 2 - + if(tip == 3) then puti = p(1, mi) do i = 1, 3 @@ -1835,7 +1837,7 @@ subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, p2 = p(i2, ma) h1 = h(1, ma) h2 = h(2, ma) - + hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int) if(ma == 1) then mat(:, putj, puti) += coefs(:) * hij @@ -1851,10 +1853,10 @@ subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, p2 = p(turn2(j), 2) do i = 1,2 puti = p(i, 1) - + if(banned(puti,putj,bant)) cycle p1 = p(turn2(i), 1) - + hij = mo_two_e_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2,N_int) mat(:, puti, putj) += coefs(:) * hij end do @@ -1870,7 +1872,7 @@ subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, do j=i+1,4 putj = p(j, ma) if(banned(puti,putj,1)) cycle - + i1 = turn2d(1, i, j) i2 = turn2d(2, i, j) p1 = p(i1, ma) @@ -1888,7 +1890,7 @@ subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, putj = p(turn3(2,i), ma) if(banned(puti,putj,1)) cycle p2 = p(i, ma) - + hij = mo_two_e_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2,N_int) mat(:, min(puti, putj), max(puti, putj)) += coefs(:) * hij end do @@ -1905,6 +1907,6 @@ subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, end if end if end if -end +end diff --git a/src/cis/20.cis.bats b/src/cis/20.cis.bats index bcbff701..6dcb2c52 100644 --- a/src/cis/20.cis.bats +++ b/src/cis/20.cis.bats @@ -35,7 +35,7 @@ function run() { } @test "HCO" { # 1.33255s 1.32164s - run hco.ezfio -113.0940242141341 -113.0023623703527 -112.8947302999338 + run hco.ezfio -113.191875527032 -113.10055658881888 -112.99411710845908 } @test "H2O" { # 1.39318s 1.65722s @@ -64,7 +64,7 @@ function run() { @test "SO" { # 1.9667s 2.91234s [[ -n $TRAVIS ]] && skip - run so.ezfio -25.7502263243068 -25.5862810638724 -25.5829361589673 + run so.ezfio -25.750224071640112 -25.586278842164113 -25.582933929660470 } @test "OH" { # 2.201s 2.65573s diff --git a/src/cisd/30.cisd.bats b/src/cisd/30.cisd.bats index d17b45a0..44365174 100644 --- a/src/cisd/30.cisd.bats +++ b/src/cisd/30.cisd.bats @@ -35,7 +35,7 @@ function run() { @test "HCO" { # 6.6077s 28.6801s qp set_file hco.ezfio - run -113.288687359997 -113.122945162967 + run -113.39088802205114 -113.22204293108558 } @test "H2O" { # 7.0651s 30.6642s diff --git a/src/davidson/diagonalize_ci.irp.f b/src/davidson/diagonalize_ci.irp.f index 8339406f..996011cd 100644 --- a/src/davidson/diagonalize_ci.irp.f +++ b/src/davidson/diagonalize_ci.irp.f @@ -118,22 +118,22 @@ END_PROVIDER call u_0_S2_u_0(s2_eigvalues,eigenvectors,N_det,psi_det,N_int,& N_det,size(eigenvectors,1)) if (only_expected_s2) then - do j=1,N_det - ! Select at least n_states states with S^2 values closed to "expected_s2" - if(dabs(s2_eigvalues(j)-expected_s2).le.0.5d0)then - i_state +=1 - index_good_state_array(i_state) = j - good_state_array(j) = .True. - endif - if(i_state.eq.N_states) then - exit - endif - enddo - else - do j=1,N_det - index_good_state_array(j) = j + do j=1,N_det + ! Select at least n_states states with S^2 values closed to "expected_s2" + if(dabs(s2_eigvalues(j)-expected_s2).le.0.5d0)then + i_state +=1 + index_good_state_array(i_state) = j good_state_array(j) = .True. - enddo + endif + if(i_state.eq.N_states) then + exit + endif + enddo + else + do j=1,N_det + index_good_state_array(j) = j + good_state_array(j) = .True. + enddo endif if(i_state .ne.0)then ! Fill the first "i_state" states that have a correct S^2 value @@ -163,7 +163,7 @@ END_PROVIDER print*,'!!!!!!!! WARNING !!!!!!!!!' print*,' Within the ',N_det,'determinants selected' print*,' and the ',N_states_diag,'states requested' - print*,' We did not find any state with S^2 values close to ',expected_s2 + print*,' We did not find only states with S^2 values close to ',expected_s2 print*,' We will then set the first N_states eigenvectors of the H matrix' print*,' as the CI_eigenvectors' print*,' You should consider more states and maybe ask for s2_eig to be .True. or just enlarge the CI space' @@ -179,11 +179,11 @@ END_PROVIDER deallocate(index_good_state_array,good_state_array) deallocate(s2_eigvalues) else - call lapack_diag(eigenvalues,eigenvectors, & + call lapack_diag(eigenvalues,eigenvectors, & H_matrix_all_dets,size(H_matrix_all_dets,1),N_det) CI_electronic_energy(:) = 0.d0 - call u_0_S2_u_0(CI_s2,eigenvectors,N_det,psi_det,N_int,& - min(N_det,N_states_diag),size(eigenvectors,1)) + call u_0_S2_u_0(CI_s2,eigenvectors,N_det,psi_det,N_int, & + min(N_det,N_states_diag),size(eigenvectors,1)) ! Select the "N_states_diag" states of lowest energy do j=1,min(N_det,N_states_diag) do i=1,N_det @@ -213,7 +213,7 @@ subroutine diagonalize_CI ! Replace the coefficients of the |CI| states by the coefficients of the ! eigenstates of the |CI| matrix. END_DOC - integer :: i,j + integer :: i,j do j=1,N_states do i=1,N_det psi_coef(i,j) = CI_eigenvectors(i,j) diff --git a/src/determinants/determinants.irp.f b/src/determinants/determinants.irp.f index f1aab1dc..79621648 100644 --- a/src/determinants/determinants.irp.f +++ b/src/determinants/determinants.irp.f @@ -489,25 +489,6 @@ subroutine save_wavefunction endif end -subroutine save_wavefunction_qmcpack - implicit none - use bitmasks - BEGIN_DOC - ! Save the wave function into the |EZFIO| file - END_DOC - - ! Trick to avoid re-reading the wave function every time N_det changes - ! This Trick destroys determinants when saving for qmcpack - !read_wf = .False. - - if (N_det < N_states) then - return - endif - if (mpi_master) then - call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted) - endif -end - subroutine save_wavefunction_unsorted implicit none @@ -790,7 +771,7 @@ subroutine apply_excitation(det, exc, res, ok, Nint) case default print *, degree print *, "apply ex" -! print *, 1.d0/0.d0 ! For traceback + print *, 1.d0/0.d0 ! For traceback STOP end select ! END INLINE diff --git a/src/determinants/h_apply.irp.f b/src/determinants/h_apply.irp.f index 1c79bc75..98fafb4a 100644 --- a/src/determinants/h_apply.irp.f +++ b/src/determinants/h_apply.irp.f @@ -342,139 +342,3 @@ subroutine fill_H_apply_buffer_no_selection(n_selected,det_buffer,Nint,iproc) call omp_unset_lock(H_apply_buffer_lock(1,iproc)) end -subroutine push_pt2(zmq_socket_push,pt2,norm_pert,H_pert_diag,i_generator,N_st,task_id) - use f77_zmq - implicit none - BEGIN_DOC -! Push |PT2| calculation to the collector - END_DOC - integer(ZMQ_PTR), intent(in) :: zmq_socket_push - integer, intent(in) :: N_st, i_generator - double precision, intent(in) :: pt2(N_st), norm_pert(N_st), H_pert_diag(N_st) - integer, intent(in) :: task_id - integer :: rc - - rc = f77_zmq_send( zmq_socket_push, 1, 4, ZMQ_SNDMORE) - if (rc /= 4) then - print *, irp_here, 'f77_zmq_send( zmq_socket_push, 1, 4, ZMQ_SNDMORE)' - stop 'error' - endif - - rc = f77_zmq_send( zmq_socket_push, pt2, 8*N_st, ZMQ_SNDMORE) - if (rc /= 8*N_st) then - print *, irp_here, 'f77_zmq_send( zmq_socket_push, pt2, 8*N_st, ZMQ_SNDMORE)' - stop 'error' - endif - - rc = f77_zmq_send( zmq_socket_push, norm_pert, 8*N_st, ZMQ_SNDMORE) - if (rc /= 8*N_st) then - print *, irp_here, 'f77_zmq_send( zmq_socket_push, norm_pert, 8*N_st, ZMQ_SNDMORE)' - stop 'error' - endif - - rc = f77_zmq_send( zmq_socket_push, H_pert_diag, 8*N_st, ZMQ_SNDMORE) - if (rc /= 8*N_st) then - print *, irp_here, 'f77_zmq_send( zmq_socket_push, H_pert_diag, 8*N_st, ZMQ_SNDMORE)' - stop 'error' - endif - - rc = f77_zmq_send( zmq_socket_push, i_generator, 4, ZMQ_SNDMORE) - if (rc /= 4) then - print *, irp_here, 'f77_zmq_send( zmq_socket_push, i_generator, 4, 0)' - stop 'error' - endif - - rc = f77_zmq_send( zmq_socket_push, task_id, 4, 0) - if (rc /= 4) then - print *, irp_here, 'f77_zmq_send( zmq_socket_push, task_id, 4, 0)' - stop 'error' - endif - -! Activate if zmq_socket_push is a REQ -IRP_IF ZMQ_PUSH -IRP_ELSE - integer :: idummy - rc = f77_zmq_recv( zmq_socket_push, idummy, 4, 0) - if (rc /= 4) then - print *, irp_here, 'f77_zmq_send( zmq_socket_push, idummy, 4, 0)' - stop 'error' - endif -IRP_ENDIF - -end - -subroutine pull_pt2(zmq_socket_pull,pt2,norm_pert,H_pert_diag,i_generator,N_st,n,task_id) - use f77_zmq - implicit none - BEGIN_DOC -! Pull |PT2| calculation in the collector - END_DOC - integer(ZMQ_PTR), intent(in) :: zmq_socket_pull - integer, intent(in) :: N_st - double precision, intent(out) :: pt2(N_st), norm_pert(N_st), H_pert_diag(N_st) - integer, intent(out) :: task_id - integer, intent(out) :: n, i_generator - integer :: rc - - n=0 - rc = f77_zmq_recv( zmq_socket_pull, n, 4, 0) - if (rc == -1) then - n=9 - return - endif - if (rc /= 4) then - print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, n, 4, 0)' - stop 'error' - endif - - if (n > 0) then - - rc = f77_zmq_recv( zmq_socket_pull, pt2(1), 8*N_st, 0) - if (rc /= 8*N_st) then - print *, '' - print *, '' - print *, '' - print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, pt2(1) , 8*N_st, 0)' - print *, rc - stop 'error' - endif - - rc = f77_zmq_recv( zmq_socket_pull, norm_pert(1), 8*N_st, 0) - if (rc /= 8*N_st) then - print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, norm_pert(1,1), 8*N_st)' - stop 'error' - endif - - rc = f77_zmq_recv( zmq_socket_pull, H_pert_diag(1), 8*N_st, 0) - if (rc /= 8*N_st) then - print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, H_pert_diag(1,1), 8*N_st)' - stop 'error' - endif - - rc = f77_zmq_recv( zmq_socket_pull, i_generator, 4, 0) - if (rc /= 4) then - print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, i_generator, 4, 0)' - stop 'error' - endif - - rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0) - if (rc /= 4) then - print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)' - stop 'error' - endif - - endif - -! Activate if zmq_socket_pull is a REP -IRP_IF ZMQ_PUSH -IRP_ELSE - rc = f77_zmq_send( zmq_socket_pull, 0, 4, 0) - if (rc /= 4) then - print *, irp_here, 'f77_zmq_send( zmq_socket_pull, 0, 4, 0)' - stop 'error' - endif -IRP_ENDIF - -end - - diff --git a/src/determinants/h_apply.template.f b/src/determinants/h_apply.template.f index f16d2e7f..abdd6862 100644 --- a/src/determinants/h_apply.template.f +++ b/src/determinants/h_apply.template.f @@ -243,7 +243,7 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl ! Build array of the non-zero integrals of second excitation $filter_integrals - if (ispin == 1) then + if (ispin == 1) then integer :: jjj i=0 @@ -285,7 +285,7 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl $only_1h_double $only_1p_double $only_2h1p_double - $filter_only_connected_to_hf_double + $filter_only_connected_to_hf_double key_idx += 1 do k=1,N_int keys_out(k,1,key_idx) = key(k,1) @@ -497,7 +497,7 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generato $filter_only_1h1p_single $filter_only_1h2p_single $filter_only_2h2p_single - $filter_only_connected_to_hf_single + $filter_only_connected_to_hf_single key_idx += 1 do k=1,N_int keys_out(k,1,key_idx) = hole(k,1) diff --git a/src/determinants/h_apply_zmq.template.f b/src/determinants/h_apply_zmq.template.f deleted file mode 100644 index bdea6d7b..00000000 --- a/src/determinants/h_apply_zmq.template.f +++ /dev/null @@ -1,289 +0,0 @@ -subroutine $subroutine($params_main) - implicit none - use omp_lib - use bitmasks - use f77_zmq - BEGIN_DOC - ! Calls H_apply on the |HF| determinant and selects all connected single and double - ! excitations (of the same symmetry). Auto-generated by the :file:`generate_h_apply` script. - END_DOC - - $decls_main - - integer :: i - integer :: i_generator - double precision :: wall_0, wall_1 - integer(bit_kind), allocatable :: mask(:,:,:) - integer :: ispin, k - integer :: rc - character*(512) :: task - double precision, allocatable :: fock_diag_tmp(:,:) - - $initialization - PROVIDE H_apply_buffer_allocated mo_two_e_integrals_in_map psi_det_generators psi_coef_generators - - integer(ZMQ_PTR), external :: new_zmq_pair_socket - integer(ZMQ_PTR) :: zmq_socket_pair, zmq_socket_pull - - integer(ZMQ_PTR) :: zmq_to_qp_run_socket - double precision, allocatable :: pt2_generators(:,:), norm_pert_generators(:,:) - double precision, allocatable :: H_pert_diag_generators(:,:) - double precision :: energy(N_st) - - call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'$subroutine') - zmq_socket_pair = new_zmq_pair_socket(.True.) - - integer, external :: zmq_put_psi - integer, external :: zmq_put_N_det_generators - integer, external :: zmq_put_N_det_selectors - integer, external :: zmq_put_dvector - - if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then - stop 'Unable to put psi on ZMQ server' - endif - if (zmq_put_N_det_generators(zmq_to_qp_run_socket, 1) == -1) then - stop 'Unable to put N_det_generators on ZMQ server' - endif - if (zmq_put_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) then - stop 'Unable to put N_det_selectors on ZMQ server' - endif - if (zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',energy,size(energy)) == -1) then - stop 'Unable to put energy on ZMQ server' - endif - - do i_generator=1,N_det_generators - $skip - write(task,*) i_generator - integer, external :: add_task_to_taskserver - if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task)) == -1) then - stop 'Unable to add task to taskserver' - endif - enddo - - allocate ( pt2_generators(N_states,N_det_generators), & - norm_pert_generators(N_states,N_det_generators), & - H_pert_diag_generators(N_states,N_det_generators) ) - - PROVIDE nproc N_states - !$OMP PARALLEL DEFAULT(NONE) & - !$OMP PRIVATE(i) & - !$OMP SHARED(zmq_socket_pair,N_states, pt2_generators, norm_pert_generators, H_pert_diag_generators, n, task_id, i_generator,zmq_socket_pull) & - !$OMP num_threads(nproc+1) - i = omp_get_thread_num() - if (i == 0) then - call $subroutine_collector(zmq_socket_pull) - integer :: n, task_id - call pull_pt2(zmq_socket_pair, pt2_generators, norm_pert_generators, H_pert_diag_generators, i_generator, size(pt2_generators), n, task_id) - else - call $subroutine_slave_inproc(i) - endif - !$OMP END PARALLEL - - - call end_zmq_pair_socket(zmq_socket_pair) - call end_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'$subroutine') - - - $copy_buffer - $generate_psi_guess - - deallocate ( pt2_generators, norm_pert_generators, H_pert_diag_generators) -end - -subroutine $subroutine_slave_tcp(iproc) - implicit none - integer, intent(in) :: iproc - BEGIN_DOC -! Computes a buffer over the network - END_DOC - call $subroutine_slave(0,iproc) -end - -subroutine $subroutine_slave_inproc(iproc) - implicit none - integer, intent(in) :: iproc - BEGIN_DOC -! Computes a buffer using threads - END_DOC - call $subroutine_slave(1,iproc) -end - - -subroutine $subroutine_slave(thread, iproc) - implicit none - use omp_lib - use bitmasks - use f77_zmq - integer, intent(in) :: thread - BEGIN_DOC - ! Calls H_apply on the HF determinant and selects all connected single and double - ! excitations (of the same symmetry). Auto-generated by the :file:`generate_h_apply` script. - END_DOC - - integer, intent(in) :: iproc - integer :: i_generator - double precision :: wall_0, wall_1 - integer(bit_kind), allocatable :: mask(:,:,:) - integer :: ispin, k - double precision, allocatable :: fock_diag_tmp(:,:) - double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:) - - integer :: worker_id, task_id, rc, N_st - character*(512) :: task - integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket - integer(ZMQ_PTR) :: zmq_to_qp_run_socket - integer(ZMQ_PTR),external :: new_zmq_push_socket - integer(ZMQ_PTR) :: zmq_socket_push - - zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() - - integer, external :: connect_to_taskserver - if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then - call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) - return - endif - - zmq_socket_push = new_zmq_push_socket(thread) - - N_st = N_states - allocate( pt2(N_st), norm_pert(N_st), H_pert_diag(N_st), & - mask(N_int,2,6), fock_diag_tmp(2,mo_num+1) ) - - do - integer, external :: get_task_from_taskserver - if (get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task) == -1) then - exit - endif - if (task_id == 0) exit - read(task,*) i_generator - - ! Compute diagonal of the Fock matrix - call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int) - - pt2 = 0.d0 - norm_pert = 0.d0 - H_pert_diag = 0.d0 - - ! Create bit masks for holes and particles - do ispin=1,2 - do k=1,N_int - mask(k,ispin,s_hole) = & - iand(generators_bitmask(k,ispin,s_hole,i_bitmask_gen), & - psi_det_generators(k,ispin,i_generator) ) - mask(k,ispin,s_part) = & - iand(generators_bitmask(k,ispin,s_part,i_bitmask_gen), & - not(psi_det_generators(k,ispin,i_generator)) ) - mask(k,ispin,d_hole1) = & - iand(generators_bitmask(k,ispin,d_hole1,i_bitmask_gen), & - psi_det_generators(k,ispin,i_generator) ) - mask(k,ispin,d_part1) = & - iand(generators_bitmask(k,ispin,d_part1,i_bitmask_gen), & - not(psi_det_generators(k,ispin,i_generator)) ) - mask(k,ispin,d_hole2) = & - iand(generators_bitmask(k,ispin,d_hole2,i_bitmask_gen), & - psi_det_generators(k,ispin,i_generator) ) - mask(k,ispin,d_part2) = & - iand(generators_bitmask(k,ispin,d_part2,i_bitmask_gen), & - not (psi_det_generators(k,ispin,i_generator)) ) - enddo - enddo - - if($do_double_excitations)then - call $subroutine_diexc(psi_det_generators(1,1,i_generator), & - psi_det_generators(1,1,1), & - mask(1,1,d_hole1), mask(1,1,d_part1), & - mask(1,1,d_hole2), mask(1,1,d_part2), & - fock_diag_tmp, i_generator, iproc $params_post) - endif - if($do_mono_excitations)then - call $subroutine_monoexc(psi_det_generators(1,1,i_generator), & - mask(1,1,s_hole ), mask(1,1,s_part ), & - fock_diag_tmp, i_generator, iproc $params_post) - endif - - integer, external :: task_done_to_taskserver - if (task_done_to_taskserver(zmq_to_qp_run_socket, worker_id, task_id) == -1) then - print *, irp_here, ': Unable to send task_done' - endif - call push_pt2(zmq_socket_push,pt2,norm_pert,H_pert_diag,i_generator,N_st,task_id) - - enddo - - deallocate( mask, fock_diag_tmp, pt2, norm_pert, H_pert_diag ) - - - integer, external :: disconnect_from_taskserver - if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) == -1) then - continue - endif - call end_zmq_push_socket(zmq_socket_push,thread) - call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) - -end - -subroutine $subroutine_collector(zmq_socket_pull) - use f77_zmq - implicit none - BEGIN_DOC -! Collects results from the selection in an array of generators - END_DOC - - integer :: k, rc - - integer(ZMQ_PTR), external :: new_zmq_pull_socket - integer(ZMQ_PTR), intent(in) :: zmq_socket_pull - integer*8 :: control, accu - integer :: n, more, task_id, i_generator - - integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket - integer(ZMQ_PTR) :: zmq_to_qp_run_socket - - zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() - - double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:) - double precision, allocatable :: pt2_result(:,:), norm_pert_result(:,:), H_pert_diag_result(:,:) - allocate (pt2(N_states), norm_pert(N_states), H_pert_diag(N_states)) - allocate (pt2_result(N_states,N_det_generators), norm_pert_result(N_states,N_det_generators), & - H_pert_diag_result(N_states,N_det_generators)) - - pt2_result = 0.d0 - norm_pert_result = 0.d0 - H_pert_diag_result = 0.d0 - accu = 0_8 - more = 1 - do while (more == 1) - - call pull_pt2(zmq_socket_pull, pt2, norm_pert, H_pert_diag, i_generator, N_states, n, task_id) - if (n > 0) then - do k=1,N_states - pt2_result(k,i_generator) = pt2(k) - norm_pert_result(k,i_generator) = norm_pert(k) - H_pert_diag_result(k,i_generator) = H_pert_diag(k) - enddo - accu = accu + 1_8 - integer, external :: zmq_delete_task - if (zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more) == -1) then - stop 'Unable to delete task' - endif - endif - - enddo - - call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) - - - integer(ZMQ_PTR), external :: new_zmq_pair_socket - integer(ZMQ_PTR) :: socket_result - - socket_result = new_zmq_pair_socket(.False.) - - call push_pt2(socket_result, pt2_result, norm_pert_result, H_pert_diag_result, i_generator, & - N_states*N_det_generators,0) - - deallocate (pt2, norm_pert, H_pert_diag, pt2_result, norm_pert_result, H_pert_diag_result) - - call end_zmq_pair_socket(socket_result) - -end - - diff --git a/src/determinants/occ_pattern.irp.f b/src/determinants/occ_pattern.irp.f index 6e6f9c9f..d4d8c42b 100644 --- a/src/determinants/occ_pattern.irp.f +++ b/src/determinants/occ_pattern.irp.f @@ -424,7 +424,7 @@ BEGIN_PROVIDER [ double precision, weight_occ_pattern_average, (N_occ_pattern) ] enddo END_PROVIDER - BEGIN_PROVIDER [ double precision, psi_occ_pattern_sorted, (N_int,2,N_occ_pattern) ] + BEGIN_PROVIDER [ integer(bit_kind), psi_occ_pattern_sorted, (N_int,2,N_occ_pattern) ] &BEGIN_PROVIDER [ double precision, weight_occ_pattern_average_sorted, (N_occ_pattern) ] &BEGIN_PROVIDER [ integer, psi_occ_pattern_sorted_order, (N_occ_pattern) ] &BEGIN_PROVIDER [ integer, psi_occ_pattern_sorted_order_reverse, (N_occ_pattern) ] diff --git a/src/determinants/ref_bitmask.irp.f b/src/determinants/ref_bitmask.irp.f index ef6af40e..4e029ceb 100644 --- a/src/determinants/ref_bitmask.irp.f +++ b/src/determinants/ref_bitmask.irp.f @@ -1,7 +1,7 @@ BEGIN_PROVIDER [ double precision, ref_bitmask_energy ] &BEGIN_PROVIDER [ double precision, ref_bitmask_one_e_energy ] &BEGIN_PROVIDER [ double precision, ref_bitmask_kinetic_energy ] -&BEGIN_PROVIDER [ double precision, ref_bitmask_e_n_energy ] +&BEGIN_PROVIDER [ double precision, ref_bitmask_n_e_energy ] &BEGIN_PROVIDER [ double precision, ref_bitmask_two_e_energy ] &BEGIN_PROVIDER [ double precision, ref_bitmask_energy_ab ] &BEGIN_PROVIDER [ double precision, ref_bitmask_energy_bb ] @@ -23,19 +23,19 @@ ref_bitmask_energy = 0.d0 ref_bitmask_one_e_energy = 0.d0 ref_bitmask_kinetic_energy = 0.d0 - ref_bitmask_e_n_energy = 0.d0 + ref_bitmask_n_e_energy = 0.d0 ref_bitmask_two_e_energy = 0.d0 do i = 1, elec_beta_num ref_bitmask_energy += mo_one_e_integrals(occ(i,1),occ(i,1)) + mo_one_e_integrals(occ(i,2),occ(i,2)) ref_bitmask_kinetic_energy += mo_kinetic_integrals(occ(i,1),occ(i,1)) + mo_kinetic_integrals(occ(i,2),occ(i,2)) - ref_bitmask_e_n_energy += mo_integrals_n_e(occ(i,1),occ(i,1)) + mo_integrals_n_e(occ(i,2),occ(i,2)) + ref_bitmask_n_e_energy += mo_integrals_n_e(occ(i,1),occ(i,1)) + mo_integrals_n_e(occ(i,2),occ(i,2)) enddo do i = elec_beta_num+1,elec_alpha_num ref_bitmask_energy += mo_one_e_integrals(occ(i,1),occ(i,1)) ref_bitmask_kinetic_energy += mo_kinetic_integrals(occ(i,1),occ(i,1)) - ref_bitmask_e_n_energy += mo_integrals_n_e(occ(i,1),occ(i,1)) + ref_bitmask_n_e_energy += mo_integrals_n_e(occ(i,1),occ(i,1)) enddo do j= 1, elec_alpha_num @@ -55,7 +55,7 @@ ref_bitmask_energy += mo_two_e_integrals_jj(occ(i,1),occ(j,2)) enddo enddo - ref_bitmask_one_e_energy = ref_bitmask_kinetic_energy + ref_bitmask_e_n_energy + ref_bitmask_one_e_energy = ref_bitmask_kinetic_energy + ref_bitmask_n_e_energy ref_bitmask_energy_ab = 0.d0 do i = 1, elec_alpha_num diff --git a/src/ezfio_files/00.create.bats b/src/ezfio_files/00.create.bats index 3d0eac25..039d9092 100644 --- a/src/ezfio_files/00.create.bats +++ b/src/ezfio_files/00.create.bats @@ -74,7 +74,7 @@ function run { } @test "HCO" { - run hco.xyz 2 0 vdz_ahlrichs + run hco.xyz 2 0 6-31+g } @test "NH3" { diff --git a/src/fci/40.fci.bats b/src/fci/40.fci.bats index 7e30878a..28faa758 100644 --- a/src/fci/40.fci.bats +++ b/src/fci/40.fci.bats @@ -59,7 +59,7 @@ function run_stoch() { @test "HCO" { # 12.2868s qp set_file hco.ezfio - run -113.297931671897 3.e-4 100000 + run -113.389298880564 3.e-4 100000 } @test "H2O2" { # 12.9214s @@ -71,7 +71,7 @@ function run_stoch() { @test "HBO" { # 13.3144s [[ -n $TRAVIS ]] && skip qp set_file hbo.ezfio - run -100.212721540746 1.e-3 100000 + run -100.21375705105 1.e-3 100000 } @test "H2O" { # 11.3727s @@ -89,7 +89,7 @@ function run_stoch() { @test "SO" { # 13.4952s [[ -n $TRAVIS ]] && skip qp set_file so.ezfio - run -26.0060656855457 1.e-3 100000 + run -26.0137894714319 1.e-3 100000 } @test "H2S" { # 13.6745s @@ -107,7 +107,7 @@ function run_stoch() { @test "SiH2_3B1" { # 13.938ss [[ -n $TRAVIS ]] && skip qp set_file sih2_3b1.ezfio - run -290.017539006762 3.e-4 100000 + run -290.0175411299477 3.e-4 100000 } @test "H3COH" { # 14.7299s @@ -132,7 +132,7 @@ function run_stoch() { @test "ClF" { # 16.8864s [[ -n $TRAVIS ]] && skip qp set_file clf.ezfio - run -559.1702772994 3.e-4 100000 + run -559.1707464173 3.e-4 100000 } @test "SO2" { # 17.5645s @@ -153,7 +153,7 @@ function run_stoch() { [[ -n $TRAVIS ]] && skip qp set_file n2.ezfio qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-60]" - run -109.291711886659 3.e-4 100000 + run -109.28858440086 3.e-4 100000 } @test "N2H4" { # 18.5006s @@ -182,6 +182,6 @@ function run_stoch() { [[ -n $TRAVIS ]] && skip qp set_file hcn.ezfio qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-55]" - run -93.0803416322765 3.e-4 100000 + run -93.0771143355433 3.e-4 100000 } diff --git a/src/hartree_fock/10.hf.bats b/src/hartree_fock/10.hf.bats index 8a9dde37..a45d5daf 100644 --- a/src/hartree_fock/10.hf.bats +++ b/src/hartree_fock/10.hf.bats @@ -5,7 +5,7 @@ source $QP_ROOT/quantum_package.rc function run() { - thresh=1.e-8 + thresh=1.e-7 test_exe scf || skip qp set_file $1 qp edit --check @@ -18,11 +18,11 @@ function run() { @test "B-B" { # 3s - run b2_stretched.ezfio -48.9950585752809 + run b2_stretched.ezfio -48.9950585434279 } @test "SiH2_3B1" { # 0.539000 1.51094s - run sih2_3b1.ezfio -289.9654718650881 + run sih2_3b1.ezfio -289.9654718453571 } @test "SO" { # 0.539000 5.70403s @@ -30,7 +30,7 @@ function run() { } @test "HCO" { # 0.636700 1.55279s - run hco.ezfio -113.0862778269114 + run hco.ezfio -113.1841002944744 } @test "HBO" { # 0.805600 1.4543s diff --git a/src/kohn_sham_rs/61.rsks.bats b/src/kohn_sham_rs/61.rsks.bats index c5e67350..90b82142 100644 --- a/src/kohn_sham_rs/61.rsks.bats +++ b/src/kohn_sham_rs/61.rsks.bats @@ -5,7 +5,7 @@ source $QP_ROOT/quantum_package.rc function run() { - thresh=1.e-8 + thresh=1.e-7 functional=$2 qp set_file $1 qp edit --check @@ -22,7 +22,7 @@ function run() { } @test "H3COH" { - run h3coh.ezfio sr_pbe -115.50238225208 + run h3coh.ezfio sr_pbe -115.502382305049 } @test "HCN" { @@ -34,7 +34,7 @@ function run() { } @test "SiH2_3B1" { - run sih2_3b1.ezfio sr_lda -289.4398733527755 + run sih2_3b1.ezfio sr_lda -289.439873304975 } diff --git a/src/scf_utils/diagonalize_fock.irp.f b/src/scf_utils/diagonalize_fock.irp.f index 865b4d31..d501278f 100644 --- a/src/scf_utils/diagonalize_fock.irp.f +++ b/src/scf_utils/diagonalize_fock.irp.f @@ -7,11 +7,11 @@ BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_num) integer :: i,j integer :: liwork, lwork, n, info integer, allocatable :: iwork(:) - double precision, allocatable :: work(:), F(:,:), S(:,:) + double precision, allocatable :: work(:), F(:,:), F_save(:,:) double precision, allocatable :: diag(:) - allocate( F(mo_num,mo_num) ) + allocate( F(mo_num,mo_num), F_save(mo_num,mo_num) ) allocate (diag(mo_num) ) do j=1,mo_num @@ -51,6 +51,7 @@ BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_num) lwork = -1 liwork = -1 + F_save = F call dsyevd( 'V', 'U', mo_num, F, & size(F,1), diag, work, lwork, iwork, liwork, info) @@ -71,6 +72,7 @@ BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_num) if (info /= 0) then + F = F_save call dsyev( 'V', 'L', mo_num, F, & size(F,1), diag, work, lwork, info) @@ -83,7 +85,7 @@ BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_num) call dgemm('N','N',ao_num,mo_num,mo_num, 1.d0, & mo_coef, size(mo_coef,1), F, size(F,1), & 0.d0, eigenvectors_Fock_matrix_mo, size(eigenvectors_Fock_matrix_mo,1)) - deallocate(work, F, diag) + deallocate(work, F, F_save, diag) END_PROVIDER diff --git a/src/scf_utils/roothaan_hall_scf.irp.f b/src/scf_utils/roothaan_hall_scf.irp.f index faf23a51..ea472cdf 100644 --- a/src/scf_utils/roothaan_hall_scf.irp.f +++ b/src/scf_utils/roothaan_hall_scf.irp.f @@ -299,6 +299,7 @@ END_DOC Fock_matrix_AO_(i,j) = 0.d0 enddo do k=1,dim_DIIS + if (dabs(X_vector_DIIS(k)) < 1.d-10) cycle do i=1,ao_num Fock_matrix_AO_(i,j) = Fock_matrix_AO_(i,j) + & X_vector_DIIS(k)*Fock_matrix_DIIS(i,j,dim_DIIS-k+1) diff --git a/src/tools/print_energy.irp.f b/src/tools/print_energy.irp.f new file mode 100644 index 00000000..4703e7d4 --- /dev/null +++ b/src/tools/print_energy.irp.f @@ -0,0 +1,34 @@ +program print_energy + implicit none + BEGIN_DOC + ! Prints the energy of the wave function stored in the |EZFIO| directory. + END_DOC + + ! this has to be done in order to be sure that N_det, psi_det and + ! psi_coef_sorted are the wave function stored in the |EZFIO| directory. + read_wf = .True. + touch read_wf + call run +end + +subroutine run + implicit none + integer :: i + double precision :: i_H_psi_array(N_states) + double precision :: E(N_states) + double precision :: norm(N_states) + + E(:) = nuclear_repulsion + norm(:) = 0.d0 + do i=1,N_det + call i_H_psi(psi_det(1,1,i), psi_det, psi_coef, N_int, N_det, & + size(psi_coef,1), N_states, i_H_psi_array) + norm(:) += psi_coef(i,:)**2 + E(:) += i_H_psi_array(:) * psi_coef(i,:) + enddo + + print *, 'Energy:' + do i=1,N_states + print *, E(i)/norm(i) + enddo +end diff --git a/src/tools/print_hamiltonian.irp.f b/src/tools/print_hamiltonian.irp.f new file mode 100644 index 00000000..207161dd --- /dev/null +++ b/src/tools/print_hamiltonian.irp.f @@ -0,0 +1,29 @@ +program print_hamiltonian + implicit none + BEGIN_DOC + ! Prints the Hamiltonian matrix defined in the space of determinants + ! present in the |EZFIO| directory. + END_DOC + + ! this has to be done in order to be sure that N_det, psi_det and + ! psi_coef_sorted are the wave function stored in the |EZFIO| directory. + read_wf = .True. + touch read_wf + call run +end + +subroutine run + implicit none + integer :: i, j + double precision :: hij + + do j=1,N_det + do i=1,N_det + call i_H_j(psi_det(1,1,i), psi_det(1,1,j), N_int, hij) + if (dabs(hij) > 1.d-20) then + print *, i, j, hij + endif + enddo + enddo + +end diff --git a/src/zmq/f77_zmq.h b/src/zmq/f77_zmq_free.h similarity index 100% rename from src/zmq/f77_zmq.h rename to src/zmq/f77_zmq_free.h diff --git a/src/zmq/f77_zmq_module.f90 b/src/zmq/f77_zmq_module.f90 index d0f551fa..1e4a5af3 100644 --- a/src/zmq/f77_zmq_module.f90 +++ b/src/zmq/f77_zmq_module.f90 @@ -1,4 +1,4 @@ module f77_zmq - include 'f77_zmq.h' + include 'f77_zmq_free.h' end module