module huckel_lut use iso_fortran_env, only: real64 private public huckel_eneg public huckel_ncore public huckel_nval public huckel_ndval public huckel_lneg !> @brief Information on orbital energies and their sources. !> !> @details !> ORBITAL ENERGIES FOR H-XE ARE TAKEN FROM: !> E. Clementi, C. Roetti - AT. NUC. DATA TABLES, VOL 14. !> Transition metal energies are from S**1 D**N configurations, !> except for Sc, Ti, Zn, and Y, Zr, Cd. !> !> ORBITAL ENERGIES FOR CS-RN ARE TAKEN FROM: !> J. B. Mann - Los Alamos Reports Numbers LA-3690 and LA-3691. !> Note that Mann's energies are in Rydberg units! !> !> @assumptions: !> - H, He have valence S. !> - Alkalis have valence S. !> - Right main group elements have valence S and P. !> - Transition metals have valence D and S. !> - Lanthanides have valence F and S. !> !> @order: !> The order of the energies is as follows: !> - For H-BA: 1S, 2S, 2P, 3S, 3P, 3D, 4S, 4P, 4D, 5S, 5P, 5D, 6S, 6P !> (Using 0.0 for the highest D and P for alkalis) !> - For LA-YB: 1S, 2S, 2P, 3S, 3P, 3D, 4S, 4P, 4D, 5S, 5P, 4F, 6S !> - For LU-RN: 1S, 2S, 2P, 3S, 3P, 3D, 4S, 4P, 4D, 4F, 5S, 5P, 5D, 6S, 6P !> - For FR-RA: 1S, 2S, 2P, 3S, 3P, 3D, 4S, 4P, 4D, 4F, 5S, 5P, 5D, 6S, 6P, 7S !> - For AC-TH: 1S, 2S, 2P, 3S, 3P, 3D, 4S, 4P, 4D, 4F, 5S, 5P, 5D, 6S, 6P, 6D, 7S !> - For PA-LR: 1S, 2S, 2P, 3S, 3P, 3D, 4S, 4P, 4D, 4F, 5S, 5P, 5D, 6S, 6P, 5F, 6D, 7S !> !> Note: Data for row 7 elements will require further consideration. real(real64), parameter :: huckel_eneg(18,103) = reshape([ & -5.000000000000000D-01, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, -9.180000000000000D-01, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, -2.480000000000000D+00, -1.960000000000000D-01, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, -4.730000000000000D+00, & -3.090000000000000D-01, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, -7.700000000000000D+00, -4.950000000000000D-01, -3.100000000000000D-01, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & -1.130000000000000D+01, -7.060000000000000D-01, -4.330000000000000D-01, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, -1.560000000000000D+01, -9.450000000000000D-01, & -5.679999999999999D-01, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, -2.070000000000000D+01, -1.244000000000000D+00, -6.320000000000000D-01, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, -2.640000000000000D+01, & -1.573000000000000D+00, -7.300000000000000D-01, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, -3.280000000000000D+01, -1.930000000000000D+00, -8.500000000000000D-01, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & -4.050000000000000D+01, -2.800000000000000D+00, -1.520000000000000D+00, -1.820000000000000D-01, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, -4.900000000000000D+01, -3.770000000000000D+00, & -2.280000000000000D+00, -2.530000000000000D-01, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, -5.850000000000000D+01, -4.910000000000000D+00, -3.220000000000000D+00, -3.930000000000000D-01, & -2.100000000000000D-01, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, -6.880000000000000D+01, & -6.160000000000000D+00, -4.260000000000000D+00, -5.400000000000000D-01, -2.970000000000000D-01, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, -8.000000000000000D+01, -7.510000000000000D+00, -5.400000000000000D+00, & -6.960000000000000D-01, -3.920000000000000D-01, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & -9.200000000000000D+01, -9.000000000000000D+00, -6.680000000000000D+00, -8.800000000000000D-01, -4.370000000000000D-01, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, -1.040000000000000D+02, -1.060000000000000D+01, & -8.070000000000000D+00, -1.073000000000000D+00, -5.060000000000000D-01, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, -1.186000000000000D+02, -1.230000000000000D+01, -9.570000000000000D+00, -1.278000000000000D+00, & -5.910000000000000D-01, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, -1.335000000000000D+02, & -1.450000000000000D+01, -1.150000000000000D+01, -1.750000000000000D+00, -9.500000000000000D-01, -1.470000000000000D-01, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, -1.494000000000000D+02, -1.680000000000000D+01, -1.360000000000000D+01, & -2.240000000000000D+00, -1.340000000000000D+00, -1.960000000000000D-01, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & -1.659000000000000D+02, -1.908000000000000D+01, -1.567000000000000D+01, -2.570000000000000D+00, -1.575000000000000D+00, & -3.430000000000000D-01, -2.100000000000000D-01, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, -1.833000000000000D+02, -2.142000000000000D+01, & -1.779000000000000D+01, -2.874000000000000D+00, -1.795000000000000D+00, -4.410000000000000D-01, -2.200000000000000D-01, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, -2.013000000000000D+02, -2.370000000000000D+01, -1.980000000000000D+01, -2.990000000000000D+00, & -1.840000000000000D+00, -3.210000000000000D-01, -2.140000000000000D-01, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, -2.204000000000000D+02, & -2.620000000000000D+01, -2.210000000000000D+01, -3.290000000000000D+00, -2.050000000000000D+00, -3.730000000000000D-01, & -2.220000000000000D-01, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, -2.404000000000000D+02, -2.890000000000000D+01, -2.460000000000000D+01, & -3.620000000000000D+00, -2.300000000000000D+00, -3.830000000000000D-01, -2.270000000000000D-01, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & -2.612000000000000D+02, -3.170000000000000D+01, -2.720000000000000D+01, -3.960000000000000D+00, -2.550000000000000D+00, & -4.060000000000000D-01, -2.300000000000000D-01, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, -2.829000000000000D+02, -3.460000000000000D+01, & -2.990000000000000D+01, -4.300000000000000D+00, -2.800000000000000D+00, -4.340000000000000D-01, -2.330000000000000D-01, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, -3.054000000000000D+02, -3.770000000000000D+01, -3.270000000000000D+01, -4.650000000000000D+00, & -3.060000000000000D+00, -4.570000000000000D-01, -2.360000000000000D-01, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, -3.288000000000000D+02, & -4.080000000000000D+01, -3.560000000000000D+01, -5.010000000000000D+00, -3.320000000000000D+00, -4.910000000000000D-01, & -2.380000000000000D-01, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, -3.533000000000000D+02, -4.440000000000000D+01, -3.890000000000000D+01, & -5.630000000000000D+00, -3.840000000000000D+00, -7.830000000000000D-01, -2.930000000000000D-01, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & -3.788000000000000D+02, -4.820000000000000D+01, -4.250000000000000D+01, -6.400000000000000D+00, -4.480000000000000D+00, & -1.193000000000000D+00, -4.240000000000000D-01, -2.080000000000000D-01, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, -4.052000000000000D+02, -5.210000000000000D+01, & -4.620000000000000D+01, -7.190000000000000D+00, -5.170000000000000D+00, -1.635000000000000D+00, -5.530000000000000D-01, & -2.870000000000000D-01, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, -4.326000000000000D+02, -5.630000000000000D+01, -5.020000000000000D+01, -8.029999999999999D+00, & -5.880000000000000D+00, -2.113000000000000D+00, -6.860000000000001D-01, -3.690000000000000D-01, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, -4.609000000000000D+02, & -6.070000000000000D+01, -5.430000000000000D+01, -8.930000000000000D+00, -6.660000000000000D+00, -2.650000000000000D+00, & -8.380000000000000D-01, -4.030000000000000D-01, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, -4.901000000000000D+02, -6.520000000000000D+01, -5.860000000000000D+01, & -9.869999999999999D+00, -7.480000000000000D+00, -3.220000000000000D+00, -9.930000000000000D-01, -4.570000000000000D-01, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & -5.202000000000000D+02, -6.990000000000001D+01, -6.300000000000000D+01, -1.080000000000000D+01, -8.330000000000000D+00, & -3.825000000000000D+00, -1.153000000000000D+00, -5.240000000000000D-01, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, -5.510000000000000D+02, -7.500000000000000D+01, & -6.790000000000001D+01, -1.210000000000000D+01, -9.500000000000000D+00, -4.700000000000000D+00, -1.520000000000000D+00, & -8.100000000000001D-01, -1.380000000000000D-01, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, -5.837000000000000D+02, -8.040000000000001D+01, -7.300000000000000D+01, -1.350000000000000D+01, & -1.070000000000000D+01, -5.700000000000000D+00, -1.900000000000000D+00, -1.100000000000000D+00, -1.780000000000000D-01, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, -6.168000000000000D+02, & -8.581000000000000D+01, -7.816000000000000D+01, -1.476000000000000D+01, -1.185000000000000D+01, -6.599000000000000D+00, & -2.168000000000000D+00, -1.300000000000000D+00, -2.499000000000000D-01, -1.958000000000000D-01, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, -6.507000000000000D+02, -9.138000000000000D+01, -8.348000000000000D+01, & -1.606000000000000D+01, -1.302000000000000D+01, -7.515000000000000D+00, -2.418000000000000D+00, -1.487000000000000D+00, & -3.365000000000000D-01, -2.070000000000000D-01, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & -6.854000000000000D+02, -9.700000000000000D+01, -8.880000000000000D+01, -1.720000000000000D+01, -1.400000000000000D+01, & -8.300000000000001D+00, -2.530000000000000D+00, -1.550000000000000D+00, -2.990000000000000D-01, -2.140000000000000D-01, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, -7.212000000000000D+02, -1.029000000000000D+02, & -9.450000000000000D+01, -1.860000000000000D+01, -1.530000000000000D+01, -9.300000000000001D+00, -2.760000000000000D+00, & -1.720000000000000D+00, -3.570000000000000D-01, -2.220000000000000D-01, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, -7.579000000000000D+02, -1.089000000000000D+02, -1.002000000000000D+02, -2.000000000000000D+01, & -1.660000000000000D+01, -1.030000000000000D+01, -3.000000000000000D+00, -1.910000000000000D+00, -3.770000000000000D-01, & -2.220000000000000D-01, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, -7.955000000000000D+02, & -1.152000000000000D+02, -1.062000000000000D+02, -2.140000000000000D+01, -1.780000000000000D+01, -1.130000000000000D+01, & -3.260000000000000D+00, -2.100000000000000D+00, -4.120000000000000D-01, -2.220000000000000D-01, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, -8.340000000000000D+02, -1.216000000000000D+02, -1.124000000000000D+02, & -2.290000000000000D+01, -1.920000000000000D+01, -1.240000000000000D+01, -3.500000000000000D+00, -2.290000000000000D+00, & -4.510000000000000D-01, -2.200000000000000D-01, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & -8.735000000000000D+02, -1.281000000000000D+02, -1.187000000000000D+02, -2.440000000000000D+01, -2.050000000000000D+01, & -1.350000000000000D+01, -3.750000000000000D+00, -2.480000000000000D+00, -4.880000000000000D-01, -2.200000000000000D-01, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, -9.138000000000000D+02, -1.349000000000000D+02, & -1.252000000000000D+02, -2.590000000000000D+01, -2.190000000000000D+01, -1.470000000000000D+01, -4.000000000000000D+00, & -2.680000000000000D+00, -5.370000000000000D-01, -2.200000000000000D-01, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, -9.554000000000000D+02, -1.421000000000000D+02, -1.321000000000000D+02, -2.770000000000000D+01, & -2.360000000000000D+01, -1.610000000000000D+01, -4.450000000000000D+00, -3.050000000000000D+00, -7.630000000000000D-01, & -2.650000000000000D-01, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, -9.978000000000000D+02, & -1.494000000000000D+02, -1.392000000000000D+02, -2.960000000000000D+01, -2.540000000000000D+01, -1.760000000000000D+01, & -4.980000000000000D+00, -3.510000000000000D+00, -1.063000000000000D+00, -3.720000000000000D-01, -1.970000000000000D-01, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, -1.041200000000000D+03, -1.570000000000000D+02, -1.465000000000000D+02, & -3.160000000000000D+01, -2.720000000000000D+01, -1.920000000000000D+01, -5.510000000000000D+00, -3.970000000000000D+00, & -1.369000000000000D+00, -4.760000000000000D-01, -2.650000000000000D-01, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & -1.085600000000000D+03, -1.648000000000000D+02, -1.540000000000000D+02, -3.360000000000000D+01, -1.920000000000000D+01, & -2.080000000000000D+01, -6.060000000000000D+00, -4.450000000000000D+00, -1.688000000000000D+00, -5.820000000000000D-01, & -3.350000000000000D-01, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, -1.130900000000000D+03, -1.728000000000000D+02, & -1.617000000000000D+02, -3.580000000000000D+01, -3.110000000000000D+01, -2.250000000000000D+01, -6.650000000000000D+00, & -4.950000000000000D+00, -2.038000000000000D+00, -7.010000000000000D-01, -3.600000000000000D-01, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, -1.177200000000000D+03, -1.809000000000000D+02, -1.697000000000000D+02, -3.790000000000000D+01, & -3.310000000000000D+01, -2.430000000000000D+01, -7.240000000000000D+00, -5.470000000000000D+00, -2.401000000000000D+00, & -8.210000000000000D-01, -4.030000000000000D-01, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, -1.224400000000000D+03, & -1.893000000000000D+02, -1.778000000000000D+02, -4.020000000000000D+01, -3.520000000000000D+01, -2.610000000000000D+01, & -7.860000000000000D+00, -6.010000000000000D+00, -2.778000000000000D+00, -9.440000000000000D-01, -4.570000000000000D-01, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, -1.272750000000000D+03, -1.981500000000000D+02, -1.863000000000000D+02, & -4.269500000000000D+01, -3.759500000000000D+01, -2.822500000000000D+01, -8.695000000000000D+00, -6.770000000000000D+00, & -3.379500000000000D+00, -1.231500000000000D+00, -6.835000000000000D-01, -1.236500000000000D-01, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & -1.322100000000000D+03, -2.071500000000000D+02, -1.950500000000000D+02, -4.528000000000000D+01, -4.004000000000000D+01, & -3.040000000000000D+01, -9.555000000000000D+00, -7.550000000000000D+00, -4.001500000000000D+00, -1.512500000000000D+00, & -9.040000000000000D-01, -1.575000000000000D-01, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, -1.372250000000000D+03, -2.163000000000000D+02, & -2.039000000000000D+02, -4.784500000000000D+01, -4.246000000000000D+01, -3.255500000000000D+01, -1.034500000000000D+01, & -8.260000000000000D+00, -4.553500000000000D+00, -1.704500000000000D+00, -1.049500000000000D+00, -3.590000000000000D-01, & -1.704000000000000D-01, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, -1.423100000000000D+03, -2.252500000000000D+02, -2.126000000000000D+02, -5.010000000000000D+01, & -4.455000000000000D+01, -3.438500000000000D+01, -1.081000000000000D+01, -8.654999999999999D+00, -4.818000000000000D+00, & -1.754000000000000D+00, -1.078000000000000D+00, -4.465000000000000D-01, -1.726250000000000D-01, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, -1.474550000000000D+03, & -2.341000000000000D+02, -2.212070500000000D+02, -5.200200000000000D+01, -4.633572500000000D+01, -3.591500000000000D+01, & -1.096500000000000D+01, -8.745835000000000D+00, -4.802136000000000D+00, -1.661810000000000D+00, -9.879720000000000D-01, & -4.755201500000000D-01, -1.641239500000000D-01, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, -1.527250000000000D+03, -2.434000000000000D+02, -2.302542500000000D+02, & -5.429510000000000D+01, -4.848643500000000D+01, -3.780400000000000D+01, -1.142100000000000D+01, -9.132999999999999D+00, & -5.058340000000000D+00, -1.705431500000000D+00, -1.011275500000000D+00, -5.138505000000000D-01, -1.660304500000000D-01, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & -1.580800000000000D+03, -2.529000000000000D+02, -2.394713000000000D+02, -5.662060000000000D+01, -5.066910000000000D+01, & -3.972450000000000D+01, -1.187750000000000D+01, -9.519180000000000D+00, -5.313255000000000D+00, -1.747580000000000D+00, & -1.033350000000000D+00, -5.476000000000000D-01, -1.678628000000000D-01, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, -1.635300000000000D+03, -2.625500000000000D+02, & -2.488593500000000D+02, -5.898010000000000D+01, -5.288540000000000D+01, -4.167750000000000D+01, -1.233450000000000D+01, & -9.905625000000001D+00, -5.568005000000000D+00, -1.788646000000000D+00, -1.054555500000000D+00, -5.776575000000000D-01, & -1.696350500000000D-01, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, -1.690700000000000D+03, -2.723500000000000D+02, -2.584193500000000D+02, -6.137500000000000D+01, & -5.513660000000000D+01, -4.366450000000000D+01, -1.279350000000000D+01, -1.029300000000000D+01, -5.823335000000000D+00, & -1.828887500000000D+00, -1.075004000000000D+00, -6.045905000000000D-01, -1.713578000000000D-01, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, -1.747350000000000D+03, & -2.826862500000000D+02, -2.684620000000000D+02, -6.415745000000000D+01, -5.777250000000000D+01, -4.602950000000000D+01, & -1.357550000000000D+01, -1.099750000000000D+01, -6.375000000000000D+00, -2.022571500000000D+00, -1.224444000000000D+00, & -6.085000000000000D-01, -1.849697500000000D-01, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, -1.804650000000000D+03, -2.928600000000000D+02, -2.783719500000000D+02, & -6.662920000000000D+01, -6.009960000000000D+01, -4.809100000000000D+01, -1.404400000000000D+01, -1.139370000000000D+01, & -9.499795000000000D-01, -2.065125000000000D+00, -1.246807500000000D+00, -6.005000000000000D-01, -1.869579000000000D-01, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & -1.862550000000000D+03, -3.029000000000000D+02, -2.881374000000000D+02, -6.878025000000000D+01, -6.210790000000000D+01, & -4.983900000000000D+01, -1.418550000000000D+01, -1.146950000000000D+01, -6.597815000000000D+00, -1.946328000000000D+00, & -1.133159000000000D+00, -6.705360000000000D-01, -1.762885000000000D-01, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, -1.921650000000000D+03, -3.134050000000000D+02, & -2.983908000000000D+02, -7.132425000000001D+01, -6.450624999999999D+01, -5.197000000000000D+01, -1.465650000000000D+01, & -1.186800000000000D+01, -6.859910000000000D+00, -1.984751000000000D+00, -1.151750500000000D+00, -6.884455000000000D-01, & -1.778706500000000D-01, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, -1.981700000000000D+03, -3.241000000000000D+02, -3.088183000000000D+02, -7.390680000000000D+01, & -6.694260000000000D+01, -5.415000000000000D+01, -1.515000000000000D+01, -1.226928500000000D+01, -7.124415000000000D+00, & -2.022928000000000D+00, -1.170028000000000D+00, -7.046280000000000D-01, -1.794227000000000D-01, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, -2.042700000000000D+03, & -3.349500000000000D+02, -3.194204000000000D+02, -7.652825000000000D+01, -6.941770000000000D+01, -5.630000000000000D+01, & -1.561000000000000D+01, -1.267451000000000D+01, -7.391510000000000D+00, -2.060927500000000D+00, -1.188046500000000D+00, & -7.192360000000000D-01, -1.809536000000000D-01, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, -2.104600000000000D+03, -3.460000000000000D+02, -3.301970000000000D+02, & -7.918885000000000D+01, -7.193105000000000D+01, -5.860000000000000D+01, -1.609500000000000D+01, -1.308362000000000D+01, & -7.661330000000000D+00, -2.098794000000000D+00, -1.205830500000000D+00, -7.323815000000000D-01, -1.824623000000000D-01, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & -2.167700000000000D+03, -3.575500000000000D+02, -3.414895000000000D+02, -8.226815000000001D+01, -7.486015000000000D+01, & -6.125000000000000D+01, -1.694000000000000D+01, -1.384492500000000D+01, -8.264805000000001D+00, -2.317000000000000D+00, & -1.376000000000000D+00, -1.077000000000000D+00, -2.433500000000000D-01, -1.988500000000000D-01, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, -2.231800000000000D+03, -3.693500000000000D+02, & -3.530000000000000D+02, -8.540000000000001D+01, -7.784999999999999D+01, -6.395000000000000D+01, -1.780500000000000D+01, & -1.463000000000000D+01, -8.885000000000000D+00, -1.436000000000000D+00, -2.525000000000000D+00, -1.537000000000000D+00, & -2.991500000000000D-01, -2.104000000000000D-01, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, -2.296850000000000D+03, -3.813000000000000D+02, -3.647000000000000D+02, -8.865000000000001D+01, & -8.095000000000000D+01, -6.675000000000000D+01, -1.869500000000000D+01, -1.543500000000000D+01, -9.529999999999999D+00, & -1.815000000000000D+00, -2.729500000000000D+00, -1.696500000000000D+00, -3.516500000000000D-01, -2.197500000000000D-01, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, -2.362800000000000D+03, & -3.934500000000000D+02, -3.765500000000000D+02, -9.195000000000000D+01, -8.405000000000000D+01, -6.959999999999999D+01, & -1.961000000000000D+01, -1.626500000000000D+01, -1.019500000000000D+01, -2.214500000000000D+00, -2.934000000000000D+00, & -1.856500000000000D+00, -4.029000000000000D-01, -2.277000000000000D-01, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, -2.429750000000000D+03, -4.058500000000000D+02, -3.886500000000000D+02, & -9.530000000000000D+01, -8.730000000000000D+01, -7.255000000000000D+01, -2.055000000000000D+01, -1.712000000000000D+01, & -1.088500000000000D+01, -2.633500000000000D+00, -3.138500000000000D+00, -2.017000000000000D+00, -4.538000000000000D-01, & -2.346500000000000D-01, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & -2.497650000000000D+03, -4.184000000000000D+02, -4.009500000000000D+02, -9.870000000000000D+01, -9.055000000000000D+01, & -7.550000000000000D+01, -2.151500000000000D+01, -1.799500000000000D+01, -1.159000000000000D+01, -3.071500000000000D+00, & -3.344000000000000D+00, -2.179500000000000D+00, -5.048000000000000D-01, -2.409150000000000D-01, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, -2.566450000000000D+03, -4.312000000000000D+02, & -4.134500000000000D+02, -1.022500000000000D+02, -9.390000000000001D+01, -7.859999999999999D+01, -2.249500000000000D+01, & -1.889000000000000D+01, -1.231500000000000D+01, -3.529000000000000D+00, -3.551000000000000D+00, -2.344000000000000D+00, & -5.562000000000000D-01, -2.465850000000000D-01, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, -2.636050000000000D+03, -4.440000000000000D+02, -4.260000000000000D+02, -1.056500000000000D+02, & -9.715000000000001D+01, -8.155000000000000D+01, -2.334000000000000D+01, -1.964500000000000D+01, -1.290000000000000D+01, & -3.843500000000000D+00, -3.606500000000000D+00, -2.373500000000000D+00, -4.764500000000000D-01, -2.179500000000000D-01, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, -2.706800000000000D+03, & -4.572000000000000D+02, -4.389000000000000D+02, -1.092500000000000D+02, -1.006000000000000D+02, -8.470000000000000D+01, & -2.435500000000000D+01, -2.057000000000000D+01, -1.365500000000000D+01, -4.328500000000000D+00, -3.809000000000000D+00, & -2.534500000000000D+00, -5.210000000000000D-01, -2.207750000000000D-01, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, -2.778650000000000D+03, -4.707500000000000D+02, -4.522000000000000D+02, & -1.131500000000000D+02, -1.043500000000000D+02, -8.815000000000001D+01, -2.557500000000000D+01, -2.170000000000000D+01, & -1.461000000000000D+01, -5.010000000000000D+00, -4.182000000000000D+00, -2.851000000000000D+00, -7.141999999999999D-01, & -2.610450000000000D-01, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & -2.851500000000000D+03, -4.845500000000000D+02, -4.657500000000000D+02, -1.171500000000000D+02, -1.082000000000000D+02, & -9.170000000000000D+01, -2.688500000000000D+01, -2.292000000000000D+01, -1.565500000000000D+01, -5.785000000000000D+00, & -4.618500000000000D+00, -3.231500000000000D+00, -9.685000000000000D-01, -3.611000000000000D-01, -1.924000000000000D-01, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, -2.925350000000000D+03, -4.986000000000000D+02, & -4.795000000000000D+02, -1.212500000000000D+02, -1.121500000000000D+02, -9.534999999999999D+01, -2.822500000000000D+01, & -2.416500000000000D+01, -1.672500000000000D+01, -6.585000000000000D+00, -5.060000000000000D+00, -3.614500000000000D+00, & -1.224500000000000D+00, -4.588500000000000D-01, -2.398500000000000D-01, 0.000000000000000D+00, 0.000000000000000D+00, & 0.000000000000000D+00, -3.000100000000000D+03, -5.128500000000000D+02, -4.934500000000000D+02, -1.254000000000000D+02, & -1.161500000000000D+02, -9.905000000000000D+01, -2.960000000000000D+01, -2.545000000000000D+01, -1.783000000000000D+01, & -7.420000000000000D+00, -5.510000000000000D+00, -4.005000000000000D+00, -1.487500000000000D+00, -5.580000000000001D-01, & -2.862000000000000D-01, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, -3.075850000000000D+03, & -5.273000000000000D+02, -5.076500000000000D+02, -1.296500000000000D+02, -1.202500000000000D+02, -1.028500000000000D+02, & -3.100500000000000D+01, -2.676500000000000D+01, -1.896500000000000D+01, -8.285000000000000D+00, -5.965000000000000D+00, & -4.403000000000000D+00, -1.758500000000000D+00, -6.600000000000000D-01, -3.327000000000000D-01, 0.000000000000000D+00, & 0.000000000000000D+00, 0.000000000000000D+00, -3.152600000000000D+03, -5.420000000000000D+02, -5.220500000000000D+02, & -1.340000000000000D+02, -1.244000000000000D+02, -1.067500000000000D+02, -3.244500000000000D+01, -2.811000000000000D+01, & -2.013000000000000D+01, -9.180000000000000D+00, -6.430000000000000D+00, -4.810000000000000D+00, -2.038000000000000D+00, & -7.655000000000000D-01, -3.798500000000000D-01, 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, & -3.230250000000000D+03, -5.569000000000000D+02, -5.367000000000000D+02, -1.384000000000000D+02, -1.286500000000000D+02, & -1.107000000000000D+02, -3.392000000000000D+01, -2.949000000000000D+01, -2.133000000000000D+01, -1.011000000000000D+01, & -6.905000000000000D+00, -5.225000000000000D+00, -2.326500000000000D+00, -8.740000000000000D-01, -4.280000000000000D-01, & 0.000000000000000D+00, 0.000000000000000D+00, 0.000000000000000D+00, -3.309096000000000D+03, -5.722190000000001D+02, & -5.517005000000000D+02, -1.431061500000000D+02, -1.331948000000000D+02, -1.149253000000000D+02, -3.561489000000000D+01, & -3.109068000000000D+01, -2.274904500000000D+01, -1.125364000000000D+01, -7.575705000000000D+00, -5.834165000000000D+00, & -2.808217000000000D+00, -1.127288500000000D+00, -6.285185000000000D-01, -1.179112500000000D-01, 0.000000000000000D+00, & 0.000000000000000D+00, -3.388891500000000D+03, -5.877424999999999D+02, -5.669415000000000D+02, -1.478713000000000D+02, & -1.377983000000000D+02, -1.192284500000000D+02, -3.734144500000000D+01, -3.272189500000000D+01, -2.419771500000000D+01, & -1.243043500000000D+01, -8.253140000000000D+00, -6.449850000000000D+00, -3.296832500000000D+00, -1.370683000000000D+00, & -8.198205000000000D-01, -1.487698000000000D-01, 0.000000000000000D+00, 0.000000000000000D+00, -3.469575500000000D+03, & -6.034059999999999D+02, -5.823215000000000D+02, -1.526403000000000D+02, -1.424053000000000D+02, -1.235344500000000D+02, & -3.902373500000000D+01, -3.280876500000000D+01, -2.560197500000000D+01, -1.356252500000000D+01, -8.862335000000000D+00, & -6.998020000000000D+00, -3.718925500000000D+00, -1.535619000000000D+00, -9.459815000000000D-01, -2.514883500000000D-01, & -1.610120500000000D-01, 0.000000000000000D+00, -3.551215500000000D+03, -6.192765000000001D+02, -5.979085000000000D+02, & -1.574807500000000D+02, -1.470832000000000D+02, -1.279105500000000D+02, -4.072949000000000D+01, -3.591872500000000D+01, & -2.702884000000000D+01, -1.471700500000000D+01, -9.471650000000000D+00, -7.546230000000000D+00, -4.141707000000000D+00, & -1.693139500000000D+00, -1.067586000000000D+00, -2.958349000000000D-01, -1.707745000000000D-01, 0.000000000000000D+00, & -3.633411000000000D+03, -6.349250000000000D+02, -6.132790000000000D+02, -1.619376500000000D+02, -1.513789500000000D+02, & -1.319077500000000D+02, -4.201355500000000D+01, -3.710700500000000D+01, -2.803402000000000D+01, -1.545374000000000D+01, & -9.669230000000001D+00, -7.695750000000000D+00, -4.206934000000000D+00, -1.637660000000000D+00, -1.009006000000000D+00, & -5.709615000000000D-01, -2.629719500000000D-01, -1.649523000000000D-01, -3.716739000000000D+03, -6.509700000000000D+02, & -6.290425000000000D+02, -1.666656000000000D+02, -1.559444000000000D+02, -1.361721000000000D+02, -4.351891500000000D+01, & -3.851601500000000D+01, -2.925906500000000D+01, -1.640821500000000D+01, -1.005971500000000D+01, -8.032695000000000D+00, & -4.442156000000000D+00, -1.682367000000000D+00, -1.035767000000000D+00, -6.344360000000000D-01, -2.665380000000000D-01, & -1.667213500000000D-01, -3.801010000000000D+03, -6.672075000000000D+02, -6.449990000000000D+02, -1.714495000000000D+02, & -1.605654500000000D+02, -1.404912500000000D+02, -4.503445000000000D+01, -3.993483500000000D+01, -3.049333000000000D+01, & -1.887170000000000D+01, -1.044486000000000D+01, -8.364795000000001D+00, -4.674061500000000D+00, -1.724259500000000D+00, & -1.060418500000000D+00, -6.956165000000000D-01, -2.691370000000000D-01, -1.684111000000000D-01, -3.886017500000000D+03, & -6.834190000000000D+02, -6.609315000000000D+02, -1.760593500000000D+02, -1.650128500000000D+02, -1.446378000000000D+02, & -4.633307500000000D+01, -4.113658000000000D+01, -3.151031000000000D+01, -1.811924000000000D+01, -1.061008000000000D+01, & -8.482945000000001D+00, -4.710527500000000D+00, -1.644878000000000D+00, -9.823685000000000D-01, -5.804440000000000D-01, & -2.700000000000000D-01, -1.602257000000000D-01, -3.972170000000000D+03, -7.000380000000000D+02, -6.772695000000000D+02, & -1.809512000000000D+02, -1.697410000000000D+02, -1.490626000000000D+02, -4.786519500000000D+01, -4.257127500000000D+01, & -3.275928000000000D+01, -1.909677500000000D+01, -1.098172500000000D+01, -8.802395000000001D+00, -4.932177000000000D+00, & -1.679166500000000D+00, -1.000924000000000D+00, -6.312970000000000D-01, -2.700000000000000D-01, -1.616569000000000D-01, & -4.059491000000000D+03, -7.170880000000000D+02, -6.940365000000000D+02, -1.861490000000000D+02, -1.747739500000000D+02, & -1.537895500000000D+02, -4.965462500000000D+01, -4.426273000000000D+01, -3.426403500000000D+01, -2.032813000000000D+01, & -1.158099000000000D+01, -9.343985000000000D+00, -5.359210000000000D+00, -1.838098500000000D+00, -1.125436500000000D+00, & -8.699700000000000D-01, -2.728212500000000D-01, -1.731652500000000D-01, -4.147543500000000D+03, -7.341070000000000D+02, & -7.107740000000000D+02, -1.911672500000000D+02, -1.796278500000000D+02, -1.583385500000000D+02, -5.122190000000000D+01, & -4.573190000000000D+01, -3.554634500000000D+01, -2.133818000000000D+01, -1.195607500000000D+01, -9.667255000000001D+00, & -5.586055000000000D+00, -1.873169000000000D+00, -1.144933500000000D+00, -9.259645000000000D-01, -2.730382500000000D-01, & -1.746812000000000D-01, -4.236541500000000D+03, -7.513225000000000D+02, -7.277075000000000D+02, -1.962454500000000D+02, & -1.845412000000000D+02, -1.629462000000000D+02, -5.280365000000000D+01, -4.721517500000000D+01, -3.684212000000000D+01, & -2.236120000000000D+01, -1.233021000000000D+01, -9.989730000000000D+00, -5.812690000000000D+00, -1.907111500000000D+00, & -1.163564500000000D+00, -9.811210000000000D-01, -2.728426000000000D-01, -1.761598500000000D-01, -4.326487000000000D+03, & -7.687350000000000D+02, -7.448385000000000D+02, -2.013841500000000D+02, -1.895146000000000D+02, -1.676131000000000D+02, & -5.440035000000000D+01, -4.871309500000000D+01, -3.815194500000000D+01, -2.339772500000000D+01, -1.270389000000000D+01, & -1.031190000000000D+01, -6.039485000000000D+00, -1.940116500000000D+00, -1.181478000000000D+00, -1.035617000000000D+00, & -2.723073500000000D-01, -1.776200500000000D-01, -4.417379000000000D+03, -7.863450000000000D+02, -7.621665000000000D+02, & -2.065483500000000D+02, -1.945483500000000D+02, -1.723396000000000D+02, -5.622595000000000D+01, -5.022595000000000D+01, & -3.947612500000000D+01, -2.444804500000000D+01, -1.307745500000000D+01, -1.063404500000000D+01, -6.266655000000000D+00, & -1.972302000000000D+00, -1.198759000000000D+00, -1.089540500000000D+00, -2.714703500000000D-01, -1.790642000000000D-01, & -4.509218500000000D+03, -8.041525000000000D+02, -7.796920000000000D+02, -2.118439000000000D+02, -1.996425000000000D+02, & -1.771257500000000D+02, -5.763990000000000D+01, -5.175400000000000D+01, -4.081487500000000D+01, -2.551233000000000D+01, & -1.345114000000000D+01, -1.095638500000000D+01, -6.494330000000000D+00, -2.003742500000000D+00, -1.215461000000000D+00, & -1.142929000000000D+00, -2.703513000000000D-01, -1.804875500000000D-01, -4.602005500000000D+03, -8.221570000000000D+02, & -7.974145000000000D+02, -2.171653500000000D+02, -2.047974500000000D+02, -1.819719000000000D+02, -5.928325000000000D+01, & -5.329755000000000D+01, -4.216849000000000D+01, -2.659084500000000D+01, -1.382522000000000D+01, -1.127916000000000D+01, & -6.722700000000000D+00, -2.034538000000000D+00, -1.231657500000000D+00, -1.195878500000000D+00, -2.689847000000000D-01, & -1.818970000000000D-01, -4.695739500000000D+03, -8.403600000000000D+02, -8.153350000000000D+02, -2.225480000000000D+02, & -2.100132000000000D+02, -1.868781000000000D+02, -6.094255000000000D+01, -5.485670000000000D+01, -4.353713500000000D+01, & -2.768378000000000D+01, -1.419985500000000D+01, -1.160255000000000D+01, -6.951880000000000D+00, -2.064758500000000D+00, & -1.247399000000000D+00, -1.248348500000000D+00, -2.673954500000000D-01, -1.832944000000000D-01 & ], shape(huckel_eneg)) integer, parameter :: huckel_ncore(103) = reshape([ & 0, 0, 1, 1, 1, 1, 1, 1, 1, 1, 5, 5, 5, 5, 5, & 5, 5, 5, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, & 14, 14, 14, 14, 14, 14, 18, 18, 18, 18, 18, 18, 18, 18, 18, & 18, 18, 18, 23, 23, 23, 23, 23, 23, 27, 27, 27, 27, 27, 27, & 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 34, 34, 34, 34, 34, & 34, 34, 34, 34, 34, 39, 39, 39, 39, 39, 39, 43, 43, 43, 43, & 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43, 43 & ], shape(huckel_ncore)) integer, parameter :: huckel_nval(103) = reshape([ & 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 1, 1, 2, 2, 2, & 2, 2, 2, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & 2, 2, 2, 2, 2, 2, 1, 1, 2, 2, 2, 2, 2, 2, 2, & 2, 2, 2, 2, 2, 2, 2, 2, 2, 1, 1, 2, 2, 2, 2, & 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 1, 1, 3, 3, & 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4 & ], shape(huckel_nval)) integer, parameter :: huckel_ndval(4,103) = reshape([ & 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, & 0, 1, 3, 0, 0, 1, 3, 0, 0, 1, 3, 0, 0, 1, 3, & 0, 0, 1, 3, 0, 0, 1, 3, 0, 0, 1, 0, 0, 0, 1, & 0, 0, 0, 1, 3, 0, 0, 1, 3, 0, 0, 1, 3, 0, 0, & 1, 3, 0, 0, 1, 3, 0, 0, 1, 3, 0, 0, 1, 0, 0, & 0, 1, 0, 0, 0, 5, 1, 0, 0, 5, 1, 0, 0, 5, 1, & 0, 0, 5, 1, 0, 0, 5, 1, 0, 0, 5, 1, 0, 0, 5, & 1, 0, 0, 5, 1, 0, 0, 5, 1, 0, 0, 5, 1, 0, 0, & 1, 3, 0, 0, 1, 3, 0, 0, 1, 3, 0, 0, 1, 3, 0, & 0, 1, 3, 0, 0, 1, 3, 0, 0, 1, 0, 0, 0, 1, 0, & 0, 0, 5, 1, 0, 0, 5, 1, 0, 0, 5, 1, 0, 0, 5, & 1, 0, 0, 5, 1, 0, 0, 5, 1, 0, 0, 5, 1, 0, 0, & 5, 1, 0, 0, 5, 1, 0, 0, 5, 1, 0, 0, 1, 3, 0, & 0, 1, 3, 0, 0, 1, 3, 0, 0, 1, 3, 0, 0, 1, 3, & 0, 0, 1, 3, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 5, & 1, 0, 0, 7, 1, 0, 0, 7, 1, 0, 0, 7, 1, 0, 0, & 7, 1, 0, 0, 7, 1, 0, 0, 7, 1, 0, 0, 7, 1, 0, & 0, 7, 1, 0, 0, 7, 1, 0, 0, 7, 1, 0, 0, 7, 1, & 0, 0, 7, 1, 0, 0, 7, 1, 0, 0, 5, 1, 0, 0, 5, & 1, 0, 0, 5, 1, 0, 0, 5, 1, 0, 0, 5, 1, 0, 0, & 5, 1, 0, 0, 5, 1, 0, 0, 5, 1, 0, 0, 5, 1, 0, & 0, 5, 1, 0, 0, 1, 3, 0, 0, 1, 3, 0, 0, 1, 3, & 0, 0, 1, 3, 0, 0, 1, 3, 0, 0, 1, 3, 0, 0, 1, & 0, 0, 0, 1, 0, 0, 0, 3, 5, 1, 0, 3, 5, 1, 0, & 3, 7, 5, 1, 3, 7, 5, 1, 3, 7, 5, 1, 3, 7, 5, & 1, 3, 7, 5, 1, 3, 7, 5, 1, 3, 7, 5, 1, 3, 7, & 5, 1, 3, 7, 5, 1, 3, 7, 5, 1, 3, 7, 5, 1, 3, & 7, 5, 1, 3, 7, 5, 1 & ], shape(huckel_ndval)) !> @brief Order of MINI basis set for different element types. !> !> @details The MINI basis set must be in the following order for different element types: !> !> @order: !> - For H-LA (atype 1): !> 1S, 2S, 2P, 3S, 3P, 3D, 4S, 4P, 4D, 5S, 5P, 5D, 6S, 6P !> - For CE-YB (atype 2): !> 1S, 2S, 2P, 3S, 3P, 3D, 4S, 4P, 4D, 5S, 5P, 4F, 5D, 6S !> - For LU-RN (atype 3): !> 1S, 2S, 2P, 3S, 3P, 3D, 4S, 4P, 4D, 4F, 5S, 5P, 5D, 6S, 6P !> - For FR-RA (atype 4): !> ... 4F, 5S, 5P, 5D, 6S, 6P, 7S !> - For AC-TH (atype 5): !> ... 4F, 5S, 5P, 5D, 6S, 6P, 6D, 7S !> - For PA-LR (atype 6): !> ... 4F, 5S, 5P, 5D, 6S, 6P, 5F, 6D, 7S integer, parameter :: huckel_lneg(56,6) = reshape([ & 1, 2, 3, 3, 3, 4, 5, 5, 5, 6, 6, 6, 6, 6, 7, & 8, 8, 8, 9, 9, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, & 12, 12, 13, 14, 14, 14, 0, 0, 0, 0, 0, 0, 0, 0, 0, & 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, & 1, 2, 3, 3, 3, 4, 5, 5, 5, 6, 6, 6, 6, 6, 7, & 8, 8, 8, 9, 9, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, & 12, 12, 12, 12, 13, 13, 13, 13, 13, 14, 0, 0, 0, 0, 0, & 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, & 1, 2, 3, 3, 3, 4, 5, 5, 5, 6, 6, 6, 6, 6, 7, & 8, 8, 8, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, & 11, 12, 12, 12, 13, 13, 13, 13, 13, 14, 15, 15, 15, 0, 0, & 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, & 1, 2, 3, 3, 3, 4, 5, 5, 5, 6, 6, 6, 6, 6, 7, & 8, 8, 8, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, & 11, 12, 12, 12, 13, 13, 13, 13, 13, 14, 15, 15, 15, 16, 0, & 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, & 1, 2, 3, 3, 3, 4, 5, 5, 5, 6, 6, 6, 6, 6, 7, & 8, 8, 8, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, & 11, 12, 12, 12, 13, 13, 13, 13, 13, 14, 15, 15, 15, 16, 16, & 16, 16, 16, 17, 0, 0, 0, 0, 0, 0, 0, & 1, 2, 3, 3, 3, 4, 5, 5, 5, 6, 6, 6, 6, 6, 7, & 8, 8, 8, 9, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, 10, & 11, 12, 12, 12, 13, 13, 13, 13, 13, 14, 15, 15, 15, 16, 16, & 16, 16, 16, 16, 16, 17, 17, 17, 17, 17, 18 & ], shape(huckel_lneg)) end module