******************************************************************************** AMPSCI v: 0.0 [main/c4e783ba] Parallel: Using OpenMP with 24 threads. Compiled: g++-13 [Ubuntu 13.1.0-8ubuntu1~22.04] 13.1.0 2024-01-24 16:15 AEST Run time: 2024-01-24 16:23:14 ******************************************************************************** Atom { Z = Cs; } HartreeFock { core = [Xe]; valence = 7sp5d4f; } Grid { r0 = 1e-6; rmax = 120.0; num_points = 5000; } Basis { number = 90; order = 9; r0 = 1.0e-6; r0_eps = 0; rmax = 80.0; states = 10spdf; } Module::testBasis { E1 = true; } Running for Cs, Z=55 A=133 Fermi nucleus; r_rms = 4.8041, c_hdr = 5.67073, t = 2.3 Log-linear (b=40) grid: 1e-06->120, N=5000, du=0.172859 ======================================================== Hartree-Fock Core : it: 28 eps=6.0e-14 for 5p+ Val : it: 48 eps=0.0e+00 for 6s+ [ 48 eps=0e+00 for 6s+] Cs-133 Core: [Xe] V^N-1 state k Rinf its eps En (au) En (/cm) 0 1s_1/2 -1 0.6 2 4e-28 -1330.118797627 -291927332.778 1 2s_1/2 -1 1.6 2 3e-25 -212.564472398 -46652509.220 2 2p_1/2 1 1.7 2 1e-25 -199.429476285 -43769710.791 3 2p_3/2 -2 1.7 2 2e-25 -186.436586770 -40918101.154 4 3s_1/2 -1 3.5 2 1e-23 -45.969743038 -10089192.407 5 3p_1/2 1 3.7 2 1e-23 -40.448302117 -8877376.196 6 3p_3/2 -2 3.8 2 1e-23 -37.894307923 -8316839.262 7 3d_3/2 2 4.4 2 7e-24 -28.309504373 -6213218.036 8 3d_5/2 -3 4.5 2 7e-24 -27.775160899 -6095943.199 9 4s_1/2 -1 7.7 2 2e-22 -9.512820441 -2087822.760 10 4p_1/2 1 8.7 2 1e-22 -7.446284056 -1634270.448 11 4p_3/2 -2 9.0 2 1e-22 -6.921000371 -1518984.005 12 4d_3/2 2 12.8 2 9e-23 -3.485618669 -765004.872 13 4d_5/2 -3 13.0 2 9e-23 -3.396901321 -745533.665 14 5s_1/2 -1 19.9 2 1e-22 -1.489804835 -326974.367 15 5p_1/2 1 25.7 2 4e-23 -0.907897634 -199260.499 16 5p_3/2 -2 26.7 2 4e-23 -0.840339198 -184433.136 E_c = -7786.645455 Valence: CsI state k Rinf its eps En (au) En (/cm) En (/cm) 0 6s_1/2 -1 69.7 1 0e+00 -0.127368060 -27954.058 0.00 1 7s_1/2 -1 109.2 1 0e+00 -0.055187356 -12112.225 15841.83 2 6p_1/2 1 86.1 1 0e+00 -0.085615874 -18790.512 9163.55 3 7p_1/2 1 120.0 1 0e+00 -0.042021383 -9222.628 18731.43 4 6p_3/2 -2 87.2 1 0e+00 -0.083785470 -18388.785 9565.27 5 7p_3/2 -2 120.0 1 0e+00 -0.041368039 -9079.235 18874.82 6 5d_3/2 2 100.5 1 0e+00 -0.064419641 -14138.477 13815.58 7 5d_5/2 -3 100.4 1 0e+00 -0.064529773 -14162.648 13791.41 8 4f_5/2 3 120.0 1 0e+00 -0.031272819 -6863.590 21090.47 9 4f_7/2 -4 120.0 1 0e+00 -0.031273806 -6863.807 21090.25 Constructing B-spline basis with N=90, k=9. Storing: 10spdf Using Derevianko (Duel Kinetic Balance) type splines. Spline cavity l=0 s: (1.0e-06, 80.0)aB. Spline cavity l=1 p: (1.0e-06, 80.0)aB. Spline cavity l=2 d: (1.0e-06, 80.0)aB. Spline cavity l=3 f: (1.0e-06, 80.0)aB. Basis/core: |<1s+|1s+>-1| = 2.7e-08 dE/E(1s+) = 3.0e-05 <3s+|2s+> = 1.3e-05 Basis/valence: |<4f-|4f->-1| = 8.6e-10 dE/E(6s+) = 1.2e-05 <7s+|8s+> = 1.1e-05 Basis: T = 781.10 ms -------------------------------------------------------------------------------- Module: Module::testBasis ---------------------------------------------------------- Basis: ---------------------------------------------------------- Orthonormality: , and worst : Orhtonromality: Basis vs core HF orbitals: a b 1s+ 2.7e-08 2s+ 1.2e-05 2s+ 3.5e-09 3s+ 1.3e-05 2p- 3.7e-12 5p- 1.5e-06 2p+ 3.0e-12 5p+ 1.3e-06 3s+ 1.0e-09 2s+ 1.3e-05 3p- 7.3e-12 4p- 6.1e-07 3p+ 8.3e-12 4p+ 6.4e-07 3d- 2.1e-12 4d- 4.4e-07 3d+ 2.0e-12 4d+ 4.4e-07 4s+ 4.2e-10 3s+ 1.3e-05 4p- 1.8e-11 5p- 1.1e-06 4p+ 1.0e-11 5p+ 1.1e-06 4d- 3.2e-12 5d- 2.9e-07 4d+ 2.4e-12 5d+ 2.9e-07 5s+ 1.9e-10 4s+ 9.9e-06 5p- 4.6e-12 6p- 3.6e-07 5p+ 3.2e-12 6p+ 3.4e-07 Orhtonromality: Basis vs valence HF orbitals: a b 6s+ 1.7e-10 7s+ 1.1e-05 7s+ 2.0e-10 8s+ 1.1e-05 6p- 9.1e-14 5p- 2.1e-10 7p- 4.9e-12 10p- 3.9e-07 6p+ 6.1e-14 7p+ 2.2e-10 7p+ 7.5e-12 10p+ 5.0e-07 5d- 1.7e-14 6d- 4.4e-10 5d+ 1.3e-14 10d+ 1.7e-10 4f- 8.6e-10 8f- 8.4e-06 4f+ 8.6e-10 8f+ 8.4e-06 ---------------------------------------------------------- Energies and expectation values: Energies: Basis vs core HF orbitals: _HF _b eps E_HF E_b eps 1s+ 2.610346e-02 2.610419e-02 +3e-05 -1.330119e+03 -1.330079e+03 -3e-05 2s+ 1.115527e-01 1.115545e-01 +2e-05 -2.125645e+02 -2.125596e+02 -2e-05 2p- 9.412920e-02 9.412917e-02 -3e-07 -1.994295e+02 -1.994295e+02 +2e-10 2p+ 9.997567e-02 9.997564e-02 -3e-07 -1.864366e+02 -1.864366e+02 +2e-10 3s+ 2.973037e-01 2.973070e-01 +1e-05 -4.596974e+01 -4.596876e+01 -2e-05 3p- 2.877919e-01 2.877917e-01 -5e-07 -4.044830e+01 -4.044830e+01 +2e-10 3p+ 2.992519e-01 2.992517e-01 -6e-07 -3.789431e+01 -3.789431e+01 +3e-10 3d- 2.705260e-01 2.705259e-01 -5e-07 -2.830950e+01 -2.830950e+01 +6e-10 3d+ 2.741608e-01 2.741607e-01 -5e-07 -2.777516e+01 -2.777516e+01 +6e-10 4s+ 6.947656e-01 6.947716e-01 +9e-06 -9.512820e+00 -9.512612e+00 -2e-05 4p- 7.215637e-01 7.215628e-01 -1e-06 -7.446284e+00 -7.446284e+00 +2e-10 4p+ 7.470960e-01 7.470952e-01 -1e-06 -6.921000e+00 -6.921000e+00 +3e-10 4d- 8.305419e-01 8.305410e-01 -1e-06 -3.485619e+00 -3.485619e+00 +1e-09 4d+ 8.407834e-01 8.407826e-01 -1e-06 -3.396901e+00 -3.396901e+00 +1e-09 5s+ 1.770056e+00 1.770069e+00 +7e-06 -1.489805e+00 -1.489775e+00 -2e-05 5p- 2.020220e+00 2.020217e+00 -1e-06 -9.078976e-01 -9.078976e-01 +5e-10 5p+ 2.106818e+00 2.106816e+00 -1e-06 -8.403392e-01 -8.403392e-01 +9e-10 Energies: Basis vs valence HF orbitals: _HF _b eps E_HF E_b eps 6s+ 6.119507e+00 6.119579e+00 +1e-05 -1.273681e-01 -1.273666e-01 -1e-05 7s+ 1.376109e+01 1.376120e+01 +7e-06 -5.518736e-02 -5.518694e-02 -8e-06 6p- 8.143280e+00 8.143280e+00 +3e-10 -8.561587e-02 -8.561587e-02 -3e-10 7p- 1.712517e+01 1.712517e+01 -1e-10 -4.202138e-02 -4.202138e-02 +5e-11 6p+ 8.353910e+00 8.353910e+00 +2e-10 -8.378547e-02 -8.378547e-02 -3e-10 7p+ 1.741998e+01 1.741998e+01 -7e-10 -4.136804e-02 -4.136804e-02 -2e-10 5d- 7.837651e+00 7.837651e+00 +5e-10 -6.441964e-02 -6.441964e-02 -2e-10 5d+ 7.830850e+00 7.830850e+00 -4e-12 -6.452977e-02 -6.452977e-02 -2e-10 4f- 1.796798e+01 1.796798e+01 -9e-08 -3.127282e-02 -3.127282e-02 -2e-09 4f+ 1.796662e+01 1.796661e+01 -8e-08 -3.127381e-02 -3.127381e-02 -2e-09 ---------------------------------------------------------- E1 reduced ME (large r test): E1: Basis vs core HF orbitals: <2p-||d||1s+> +1.7293e-02 +1.7294e-02 +4e-05 <2p-||d||2s+> -8.0268e-02 -8.0268e-02 +3e-06 <2p+||d||1s+> -2.4187e-02 -2.4188e-02 +4e-05 <2p+||d||2s+> +1.1824e-01 +1.1825e-01 +4e-06 <3s+||d||2p-> +1.7456e-02 +1.7455e-02 -8e-05 <3s+||d||2p+> +3.1485e-02 +3.1483e-02 -6e-05 <3p-||d||1s+> +5.9107e-03 +5.9108e-03 +2e-05 <3p-||d||2s+> +3.9725e-02 +3.9727e-02 +6e-05 <3p-||d||3s+> -2.3713e-01 -2.3713e-01 +4e-06 <3p+||d||1s+> -8.6484e-03 -8.6485e-03 +2e-05 <3p+||d||2s+> -4.9000e-02 -4.9004e-02 +6e-05 <3p+||d||3s+> +3.4293e-01 +3.4293e-01 +5e-06 <3d-||d||2p-> -8.6717e-02 -8.6717e-02 -5e-07 <3d-||d||2p+> +4.2212e-02 +4.2212e-02 -5e-07 <3d-||d||3p-> +3.0787e-01 +3.0787e-01 -6e-07 <3d-||d||3p+> -1.3879e-01 -1.3879e-01 -6e-07 <3d+||d||2p+> -1.2636e-01 -1.2636e-01 -5e-07 <3d+||d||3p+> +4.2065e-01 +4.2065e-01 -6e-07 <4s+||d||2p-> +5.8532e-03 +5.8529e-03 -4e-05 <4s+||d||2p+> +1.0200e-02 +1.0200e-02 -4e-05 <4s+||d||3p-> +6.1015e-02 +6.1011e-02 -7e-05 <4s+||d||3p+> +1.0686e-01 +1.0686e-01 -6e-05 <4p-||d||1s+> +2.4945e-03 +2.4957e-03 +5e-04 <4p-||d||2s+> +1.3986e-02 +1.3986e-02 +3e-05 <4p-||d||3s+> +6.4945e-02 +6.4950e-02 +7e-05 <4p-||d||3d-> +9.4271e-02 +9.4271e-02 -3e-06 <4p-||d||4s+> -5.7595e-01 -5.7595e-01 +5e-06 <4p+||d||1s+> -3.6774e-03 -3.6791e-03 +5e-04 <4p+||d||2s+> -1.7882e-02 -1.7883e-02 +3e-05 <4p+||d||3s+> -7.4087e-02 -7.4093e-02 +8e-05 <4p+||d||3d-> +3.6135e-02 +3.6135e-02 -4e-06 <4p+||d||3d+> +1.1473e-01 +1.1473e-01 -3e-06 <4p+||d||4s+> +8.2409e-01 +8.2409e-01 +6e-06 <4d-||d||2p-> -2.7041e-02 -2.7042e-02 +3e-05 <4d-||d||2p+> +1.2775e-02 +1.2775e-02 +2e-05 <4d-||d||3p-> -9.1608e-02 -9.1608e-02 -4e-06 <4d-||d||3p+> +4.9556e-02 +4.9555e-02 -3e-06 <4d-||d||4p-> +8.6439e-01 +8.6439e-01 -1e-06 <4d-||d||4p+> -3.9712e-01 -3.9712e-01 -1e-06 <4d+||d||2p+> -3.8571e-02 -3.8571e-02 +2e-05 <4d+||d||3p+> -1.4214e-01 -1.4214e-01 -3e-06 <4d+||d||4p+> +1.1952e+00 +1.1952e+00 -1e-06 <5s+||d||2p-> +2.0476e-03 +2.0453e-03 -1e-03 <5s+||d||2p+> +3.5505e-03 +3.5476e-03 -8e-04 <5s+||d||3p-> +1.6468e-02 +1.6468e-02 -3e-05 <5s+||d||3p+> +2.7915e-02 +2.7915e-02 -2e-05 <5s+||d||4p-> +1.7147e-01 +1.7146e-01 -5e-05 <5s+||d||4p+> +2.9317e-01 +2.9315e-01 -5e-05 <5p-||d||1s+> +8.3845e-04 +8.3864e-04 +2e-04 <5p-||d||2s+> +4.5474e-03 +4.5523e-03 +1e-03 <5p-||d||3s+> +1.8550e-02 +1.8555e-02 +3e-04 <5p-||d||3d-> +2.1797e-02 +2.1797e-02 +2e-05 <5p-||d||4s+> +7.2994e-02 +7.3001e-02 +9e-05 <5p-||d||4d-> +4.5307e-01 +4.5306e-01 -4e-06 <5p-||d||5s+> -1.5071e+00 -1.5071e+00 +6e-06 <5p+||d||1s+> -1.2176e-03 -1.2180e-03 +3e-04 <5p+||d||2s+> -5.7541e-03 -5.7612e-03 +1e-03 <5p+||d||3s+> -2.1529e-02 -2.1538e-02 +4e-04 <5p+||d||3d-> +8.5144e-03 +8.5147e-03 +3e-05 <5p+||d||3d+> +2.6800e-02 +2.6800e-02 +3e-05 <5p+||d||4s+> -7.0741e-02 -7.0750e-02 +1e-04 <5p+||d||4d-> +1.8258e-01 +1.8258e-01 -4e-06 <5p+||d||4d+> +5.7429e-01 +5.7428e-01 -4e-06 <5p+||d||5s+> +2.1388e+00 +2.1388e+00 +7e-06 E1: Basis vs valence HF orbitals: <7s+||d||6p-> +4.4131e+00 +4.4131e+00 -2e-05 <7s+||d||6p+> +6.6710e+00 +6.6709e+00 -2e-05 <6p-||d||6s+> -5.2777e+00 -5.2778e+00 +1e-05 <6p-||d||5d-> +8.9783e+00 +8.9783e+00 +3e-10 <7p-||d||6s+> -3.7174e-01 -3.7169e-01 -1e-04 <7p-||d||7s+> -1.1009e+01 -1.1009e+01 +1e-05 <7p-||d||5d-> -4.0395e+00 -4.0395e+00 +1e-09 <6p+||d||6s+> +7.4264e+00 +7.4265e+00 +1e-05 <6p+||d||5d-> +4.0625e+00 +4.0625e+00 +3e-10 <6p+||d||5d+> +1.2186e+01 +1.2186e+01 +1e-10 <7p+||d||6s+> +6.9474e-01 +6.9468e-01 -9e-05 <7p+||d||7s+> +1.5345e+01 +1.5345e+01 +1e-05 <7p+||d||5d-> -1.6880e+00 -1.6880e+00 +1e-09 <7p+||d||5d+> -5.0246e+00 -5.0246e+00 -5e-10 <5d-||d||4f-> +1.0660e+01 +1.0660e+01 +3e-08 <5d+||d||4f-> +2.8402e+00 +2.8402e+00 +2e-08 <5d+||d||4f+> +1.2703e+01 +1.2703e+01 +2e-08 ---------------------------------------------------------- Hyperfine A (ball model, g=1) (small r test): rN = 6.20207 fm HFS: Basis vs core HF orbitals: 1s+ +5.2746e+07 +5.2602e+07 +3e-03 2s+ +6.2192e+06 +6.2016e+06 +3e-03 2p- +1.9566e+06 +1.9566e+06 -7e-07 2p+ +2.8949e+05 +2.8949e+05 -4e-07 3s+ +1.2579e+06 +1.2543e+06 +3e-03 3p- +3.8367e+05 +3.8367e+05 -3e-06 3p+ +5.6807e+04 +5.6808e+04 -2e-06 3d- +2.7422e+04 +2.7422e+04 -2e-06 3d+ +1.1219e+04 +1.1219e+04 -8e-07 4s+ +2.6678e+05 +2.6603e+05 +3e-03 4p- +7.5582e+04 +7.5583e+04 -6e-06 4p+ +1.1173e+04 +1.1173e+04 -6e-06 4d- +4.2693e+03 +4.2694e+03 -5e-06 4d+ +1.7376e+03 +1.7376e+03 -4e-06 5s+ +3.7667e+04 +3.7560e+04 +3e-03 5p- +8.7097e+03 +8.7098e+03 -8e-06 5p+ +1.2459e+03 +1.2459e+03 -8e-06 HFS: Basis vs valence HF orbitals: 6s+ +1.9295e+03 +1.9240e+03 +3e-03 7s+ +5.3019e+02 +5.2867e+02 +3e-03 6p- +2.1809e+02 +2.1809e+02 +8e-09 7p- +7.8085e+01 +7.8085e+01 +9e-09 6p+ +3.2419e+01 +3.2419e+01 +1e-09 7p+ +1.1711e+01 +1.1711e+01 +1e-09 5d- +2.4712e+01 +2.4712e+01 +1e-09 5d+ +1.0120e+01 +1.0120e+01 +4e-10 4f- +5.1061e-02 +5.1061e-02 -5e-08 4f+ +2.8386e-02 +2.8386e-02 -5e-08 ampsci: T = 1.40 s ******************************************************************************** AMPSCI v: 0.0 [main/c4e783ba] Parallel: Using OpenMP with 24 threads. Compiled: g++-13 [Ubuntu 13.1.0-8ubuntu1~22.04] 13.1.0 2024-01-24 16:15 AEST Run time: 2024-01-24 16:23:21 ******************************************************************************** Atom { Z = Cs; } HartreeFock { core = [Xe]; valence = 7sp5d4f; } Grid { r0 = 1e-6; rmax = 120.0; num_points = 5000; } Basis { number = 90; order = 9; r0 = 1.0e-4; r0_eps = 0; rmax = 80.0; states = 10spdf; } Module::testBasis { E1 = true; } Running for Cs, Z=55 A=133 Fermi nucleus; r_rms = 4.8041, c_hdr = 5.67073, t = 2.3 Log-linear (b=40) grid: 1e-06->120, N=5000, du=0.172859 ======================================================== Hartree-Fock Core : it: 28 eps=6.0e-14 for 5p+ Val : it: 48 eps=0.0e+00 for 6s+ [ 48 eps=0e+00 for 6s+] Cs-133 Core: [Xe] V^N-1 state k Rinf its eps En (au) En (/cm) 0 1s_1/2 -1 0.6 2 4e-28 -1330.118797627 -291927332.778 1 2s_1/2 -1 1.6 2 3e-25 -212.564472398 -46652509.220 2 2p_1/2 1 1.7 2 1e-25 -199.429476285 -43769710.791 3 2p_3/2 -2 1.7 2 2e-25 -186.436586770 -40918101.154 4 3s_1/2 -1 3.5 2 1e-23 -45.969743038 -10089192.407 5 3p_1/2 1 3.7 2 1e-23 -40.448302117 -8877376.196 6 3p_3/2 -2 3.8 2 1e-23 -37.894307923 -8316839.262 7 3d_3/2 2 4.4 2 7e-24 -28.309504373 -6213218.036 8 3d_5/2 -3 4.5 2 7e-24 -27.775160899 -6095943.199 9 4s_1/2 -1 7.7 2 2e-22 -9.512820441 -2087822.760 10 4p_1/2 1 8.7 2 1e-22 -7.446284056 -1634270.448 11 4p_3/2 -2 9.0 2 1e-22 -6.921000371 -1518984.005 12 4d_3/2 2 12.8 2 9e-23 -3.485618669 -765004.872 13 4d_5/2 -3 13.0 2 9e-23 -3.396901321 -745533.665 14 5s_1/2 -1 19.9 2 1e-22 -1.489804835 -326974.367 15 5p_1/2 1 25.7 2 4e-23 -0.907897634 -199260.499 16 5p_3/2 -2 26.7 2 4e-23 -0.840339198 -184433.136 E_c = -7786.645455 Valence: CsI state k Rinf its eps En (au) En (/cm) En (/cm) 0 6s_1/2 -1 69.7 1 0e+00 -0.127368060 -27954.058 0.00 1 7s_1/2 -1 109.2 1 0e+00 -0.055187356 -12112.225 15841.83 2 6p_1/2 1 86.1 1 0e+00 -0.085615874 -18790.512 9163.55 3 7p_1/2 1 120.0 1 0e+00 -0.042021383 -9222.628 18731.43 4 6p_3/2 -2 87.2 1 0e+00 -0.083785470 -18388.785 9565.27 5 7p_3/2 -2 120.0 1 0e+00 -0.041368039 -9079.235 18874.82 6 5d_3/2 2 100.5 1 0e+00 -0.064419641 -14138.477 13815.58 7 5d_5/2 -3 100.4 1 0e+00 -0.064529773 -14162.648 13791.41 8 4f_5/2 3 120.0 1 0e+00 -0.031272819 -6863.590 21090.47 9 4f_7/2 -4 120.0 1 0e+00 -0.031273806 -6863.807 21090.25 Constructing B-spline basis with N=90, k=9. Storing: 10spdf Using Derevianko (Duel Kinetic Balance) type splines. Spline cavity l=0 s: (1.0e-04, 80.0)aB. Spline cavity l=1 p: (1.0e-04, 80.0)aB. Spline cavity l=2 d: (1.0e-04, 80.0)aB. Spline cavity l=3 f: (1.0e-04, 80.0)aB. Basis/core: |<1s+|1s+>-1| = 3.4e-09 dE/E(1s+) = 3.4e-06 <3s+|6s+> = 3.2e-06 Basis/valence: |<4f-|4f->-1| = 8.6e-10 dE/E(6s+) = 1.4e-06 <4f-|8f-> = 8.4e-06 Basis: T = 753.41 ms -------------------------------------------------------------------------------- Module: Module::testBasis ---------------------------------------------------------- Basis: ---------------------------------------------------------- Orthonormality: , and worst : Orhtonromality: Basis vs core HF orbitals: a b 1s+ 3.4e-09 2s+ 1.5e-06 2s+ 4.3e-10 5s+ 2.1e-06 2p- 4.3e-12 5p- 1.5e-06 2p+ 2.7e-12 5p+ 1.3e-06 3s+ 1.1e-10 6s+ 3.2e-06 3p- 1.1e-12 4p- 6.0e-07 3p+ 9.1e-13 4p+ 6.4e-07 3d- 6.3e-13 4d- 4.4e-07 3d+ 6.9e-13 4d+ 4.4e-07 4s+ 2.7e-11 5s+ 2.3e-06 4p- 1.4e-12 5p- 1.1e-06 4p+ 1.4e-12 5p+ 1.1e-06 4d- 8.7e-13 5d- 2.9e-07 4d+ 8.6e-13 5d+ 2.9e-07 5s+ 1.3e-11 6s+ 1.7e-06 5p- 1.4e-12 6p- 3.6e-07 5p+ 1.2e-12 6p+ 3.4e-07 Orhtonromality: Basis vs valence HF orbitals: a b 6s+ 2.4e-12 7s+ 1.3e-06 7s+ 2.7e-12 8s+ 1.3e-06 6p- 1.3e-15 7p- 2.8e-09 7p- 4.8e-12 10p- 3.9e-07 6p+ 4.4e-16 7p+ 2.2e-10 7p+ 7.5e-12 10p+ 5.0e-07 5d- 1.2e-15 10d- 2.0e-10 5d+ 5.6e-16 10d+ 2.2e-10 4f- 8.6e-10 8f- 8.4e-06 4f+ 8.6e-10 8f+ 8.4e-06 ---------------------------------------------------------- Energies and expectation values: Energies: Basis vs core HF orbitals: _HF _b eps E_HF E_b eps 1s+ 2.610346e-02 2.610337e-02 -3e-06 -1.330119e+03 -1.330123e+03 +3e-06 2s+ 1.115527e-01 1.115525e-01 -2e-06 -2.125645e+02 -2.125650e+02 +3e-06 2p- 9.412920e-02 9.412917e-02 -3e-07 -1.994295e+02 -1.994295e+02 -7e-09 2p+ 9.997567e-02 9.997564e-02 -3e-07 -1.864366e+02 -1.864366e+02 +2e-10 3s+ 2.973037e-01 2.973031e-01 -2e-06 -4.596974e+01 -4.596986e+01 +2e-06 3p- 2.877919e-01 2.877917e-01 -5e-07 -4.044830e+01 -4.044830e+01 -8e-09 3p+ 2.992519e-01 2.992517e-01 -6e-07 -3.789431e+01 -3.789431e+01 +4e-10 3d- 2.705260e-01 2.705259e-01 -5e-07 -2.830950e+01 -2.830950e+01 +6e-10 3d+ 2.741608e-01 2.741607e-01 -5e-07 -2.777516e+01 -2.777516e+01 +7e-10 4s+ 6.947656e-01 6.947640e-01 -2e-06 -9.512820e+00 -9.512844e+00 +3e-06 4p- 7.215637e-01 7.215628e-01 -1e-06 -7.446284e+00 -7.446284e+00 -8e-09 4p+ 7.470960e-01 7.470952e-01 -1e-06 -6.921000e+00 -6.921000e+00 +8e-10 4d- 8.305419e-01 8.305410e-01 -1e-06 -3.485619e+00 -3.485619e+00 +2e-09 4d+ 8.407834e-01 8.407826e-01 -1e-06 -3.396901e+00 -3.396901e+00 +2e-09 5s+ 1.770056e+00 1.770051e+00 -3e-06 -1.489805e+00 -1.489808e+00 +2e-06 5p- 2.020220e+00 2.020217e+00 -1e-06 -9.078976e-01 -9.078976e-01 -7e-09 5p+ 2.106818e+00 2.106816e+00 -1e-06 -8.403392e-01 -8.403392e-01 +2e-09 Energies: Basis vs valence HF orbitals: _HF _b eps E_HF E_b eps 6s+ 6.119507e+00 6.119499e+00 -1e-06 -1.273681e-01 -1.273682e-01 +1e-06 7s+ 1.376109e+01 1.376108e+01 -9e-07 -5.518736e-02 -5.518740e-02 +9e-07 6p- 8.143280e+00 8.143280e+00 +3e-09 -8.561587e-02 -8.561587e-02 -2e-09 7p- 1.712517e+01 1.712517e+01 +1e-09 -4.202138e-02 -4.202138e-02 -1e-09 6p+ 8.353910e+00 8.353910e+00 +1e-10 -8.378547e-02 -8.378547e-02 +6e-12 7p+ 1.741998e+01 1.741998e+01 -1e-09 -4.136804e-02 -4.136804e-02 +7e-11 5d- 7.837651e+00 7.837651e+00 +3e-11 -6.441964e-02 -6.441964e-02 +2e-10 5d+ 7.830850e+00 7.830850e+00 -1e-10 -6.452977e-02 -6.452977e-02 -8e-11 4f- 1.796798e+01 1.796798e+01 -8e-08 -3.127282e-02 -3.127282e-02 -2e-09 4f+ 1.796662e+01 1.796661e+01 -9e-08 -3.127381e-02 -3.127381e-02 -2e-09 ---------------------------------------------------------- E1 reduced ME (large r test): E1: Basis vs core HF orbitals: <2p-||d||1s+> +1.7293e-02 +1.7293e-02 -5e-06 <2p-||d||2s+> -8.0268e-02 -8.0268e-02 -7e-07 <2p+||d||1s+> -2.4187e-02 -2.4187e-02 -5e-06 <2p+||d||2s+> +1.1824e-01 +1.1824e-01 -8e-07 <3s+||d||2p-> +1.7456e-02 +1.7456e-02 +5e-06 <3s+||d||2p+> +3.1485e-02 +3.1485e-02 +4e-06 <3p-||d||1s+> +5.9107e-03 +5.9106e-03 -2e-05 <3p-||d||2s+> +3.9725e-02 +3.9725e-02 -8e-06 <3p-||d||3s+> -2.3713e-01 -2.3713e-01 -1e-06 <3p+||d||1s+> -8.6484e-03 -8.6482e-03 -2e-05 <3p+||d||2s+> -4.9000e-02 -4.9000e-02 -9e-06 <3p+||d||3s+> +3.4293e-01 +3.4293e-01 -1e-06 <3d-||d||2p-> -8.6717e-02 -8.6717e-02 -5e-07 <3d-||d||2p+> +4.2212e-02 +4.2212e-02 -5e-07 <3d-||d||3p-> +3.0787e-01 +3.0787e-01 -6e-07 <3d-||d||3p+> -1.3879e-01 -1.3879e-01 -6e-07 <3d+||d||2p+> -1.2636e-01 -1.2636e-01 -5e-07 <3d+||d||3p+> +4.2065e-01 +4.2065e-01 -6e-07 <4s+||d||2p-> +5.8532e-03 +5.8533e-03 +3e-05 <4s+||d||2p+> +1.0200e-02 +1.0200e-02 +2e-05 <4s+||d||3p-> +6.1015e-02 +6.1015e-02 +3e-06 <4s+||d||3p+> +1.0686e-01 +1.0686e-01 +2e-06 <4p-||d||1s+> +2.4945e-03 +2.4956e-03 +4e-04 <4p-||d||2s+> +1.3986e-02 +1.3986e-02 -2e-05 <4p-||d||3s+> +6.4945e-02 +6.4944e-02 -1e-05 <4p-||d||3d-> +9.4271e-02 +9.4271e-02 -3e-06 <4p-||d||4s+> -5.7595e-01 -5.7595e-01 -2e-06 <4p+||d||1s+> -3.6774e-03 -3.6789e-03 +4e-04 <4p+||d||2s+> -1.7882e-02 -1.7882e-02 -2e-05 <4p+||d||3s+> -7.4087e-02 -7.4085e-02 -2e-05 <4p+||d||3d-> +3.6135e-02 +3.6135e-02 -3e-06 <4p+||d||3d+> +1.1473e-01 +1.1473e-01 -3e-06 <4p+||d||4s+> +8.2409e-01 +8.2409e-01 -2e-06 <4d-||d||2p-> -2.7041e-02 -2.7042e-02 +3e-05 <4d-||d||2p+> +1.2775e-02 +1.2775e-02 +2e-05 <4d-||d||3p-> -9.1608e-02 -9.1608e-02 -4e-06 <4d-||d||3p+> +4.9556e-02 +4.9555e-02 -3e-06 <4d-||d||4p-> +8.6439e-01 +8.6439e-01 -1e-06 <4d-||d||4p+> -3.9712e-01 -3.9712e-01 -1e-06 <4d+||d||2p+> -3.8571e-02 -3.8571e-02 +2e-05 <4d+||d||3p+> -1.4214e-01 -1.4214e-01 -3e-06 <4d+||d||4p+> +1.1952e+00 +1.1952e+00 -1e-06 <5s+||d||2p-> +2.0476e-03 +2.0455e-03 -1e-03 <5s+||d||2p+> +3.5505e-03 +3.5478e-03 -8e-04 <5s+||d||3p-> +1.6468e-02 +1.6469e-02 +3e-05 <5s+||d||3p+> +2.7915e-02 +2.7916e-02 +3e-05 <5s+||d||4p-> +1.7147e-01 +1.7147e-01 -9e-07 <5s+||d||4p+> +2.9317e-01 +2.9317e-01 -6e-07 <5p-||d||1s+> +8.3845e-04 +8.3861e-04 +2e-04 <5p-||d||2s+> +4.5474e-03 +4.5520e-03 +1e-03 <5p-||d||3s+> +1.8550e-02 +1.8554e-02 +2e-04 <5p-||d||3d-> +2.1797e-02 +2.1797e-02 +2e-05 <5p-||d||4s+> +7.2994e-02 +7.2992e-02 -3e-05 <5p-||d||4d-> +4.5307e-01 +4.5306e-01 -4e-06 <5p-||d||5s+> -1.5071e+00 -1.5071e+00 -3e-06 <5p+||d||1s+> -1.2176e-03 -1.2179e-03 +2e-04 <5p+||d||2s+> -5.7541e-03 -5.7609e-03 +1e-03 <5p+||d||3s+> -2.1529e-02 -2.1536e-02 +3e-04 <5p+||d||3d-> +8.5144e-03 +8.5147e-03 +3e-05 <5p+||d||3d+> +2.6800e-02 +2.6800e-02 +3e-05 <5p+||d||4s+> -7.0741e-02 -7.0739e-02 -4e-05 <5p+||d||4d-> +1.8258e-01 +1.8258e-01 -4e-06 <5p+||d||4d+> +5.7429e-01 +5.7428e-01 -4e-06 <5p+||d||5s+> +2.1388e+00 +2.1388e+00 -3e-06 E1: Basis vs valence HF orbitals: <7s+||d||6p-> +4.4131e+00 +4.4131e+00 +2e-06 <7s+||d||6p+> +6.6710e+00 +6.6710e+00 +2e-06 <6p-||d||6s+> -5.2777e+00 -5.2777e+00 -1e-06 <6p-||d||5d-> +8.9783e+00 +8.9783e+00 +1e-09 <7p-||d||6s+> -3.7174e-01 -3.7174e-01 +1e-05 <7p-||d||7s+> -1.1009e+01 -1.1009e+01 -1e-06 <7p-||d||5d-> -4.0395e+00 -4.0395e+00 -7e-09 <6p+||d||6s+> +7.4264e+00 +7.4264e+00 -2e-06 <6p+||d||5d-> +4.0625e+00 +4.0625e+00 +1e-10 <6p+||d||5d+> +1.2186e+01 +1.2186e+01 +4e-11 <7p+||d||6s+> +6.9474e-01 +6.9475e-01 +1e-05 <7p+||d||7s+> +1.5345e+01 +1.5345e+01 -2e-06 <7p+||d||5d-> -1.6880e+00 -1.6880e+00 +8e-11 <7p+||d||5d+> -5.0246e+00 -5.0246e+00 -3e-10 <5d-||d||4f-> +1.0660e+01 +1.0660e+01 +2e-08 <5d+||d||4f-> +2.8402e+00 +2.8402e+00 +2e-08 <5d+||d||4f+> +1.2703e+01 +1.2703e+01 +2e-08 ---------------------------------------------------------- Hyperfine A (ball model, g=1) (small r test): rN = 6.20207 fm HFS: Basis vs core HF orbitals: 1s+ +5.2746e+07 +5.2763e+07 -3e-04 2s+ +6.2192e+06 +6.2213e+06 -3e-04 2p- +1.9566e+06 +1.9566e+06 +2e-06 2p+ +2.8949e+05 +2.8949e+05 -4e-07 3s+ +1.2579e+06 +1.2583e+06 -3e-04 3p- +3.8367e+05 +3.8367e+05 +4e-07 3p+ +5.6807e+04 +5.6808e+04 -2e-06 3d- +2.7422e+04 +2.7422e+04 -2e-06 3d+ +1.1219e+04 +1.1219e+04 -8e-07 4s+ +2.6678e+05 +2.6687e+05 -3e-04 4p- +7.5582e+04 +7.5582e+04 -3e-06 4p+ +1.1173e+04 +1.1173e+04 -6e-06 4d- +4.2693e+03 +4.2694e+03 -5e-06 4d+ +1.7376e+03 +1.7376e+03 -4e-06 5s+ +3.7667e+04 +3.7680e+04 -3e-04 5p- +8.7097e+03 +8.7097e+03 -5e-06 5p+ +1.2459e+03 +1.2459e+03 -8e-06 HFS: Basis vs valence HF orbitals: 6s+ +1.9295e+03 +1.9302e+03 -3e-04 7s+ +5.3019e+02 +5.3037e+02 -3e-04 6p- +2.1809e+02 +2.1809e+02 +3e-06 7p- +7.8085e+01 +7.8085e+01 +3e-06 6p+ +3.2419e+01 +3.2419e+01 +3e-10 7p+ +1.1711e+01 +1.1711e+01 -2e-09 5d- +2.4712e+01 +2.4712e+01 +9e-11 5d+ +1.0120e+01 +1.0120e+01 -3e-10 4f- +5.1061e-02 +5.1061e-02 -5e-08 4f+ +2.8386e-02 +2.8386e-02 -5e-08 ampsci: T = 1.44 s ******************************************************************************** AMPSCI v: 0.0 [main/c4e783ba] Parallel: Using OpenMP with 24 threads. Compiled: g++-13 [Ubuntu 13.1.0-8ubuntu1~22.04] 13.1.0 2024-01-24 16:15 AEST Run time: 2024-01-24 16:23:29 ******************************************************************************** Atom { Z = Cs; } HartreeFock { core = [Xe]; valence = 7sp5d4f; Breit = 1.0; } Grid { r0 = 1e-6; rmax = 120.0; num_points = 5000; } Basis { number = 90; order = 9; r0 = 1.0e-6; r0_eps = 0; rmax = 80.0; states = 10spdf; } Module::testBasis { E1 = true; } Running for Cs, Z=55 A=133 Fermi nucleus; r_rms = 4.8041, c_hdr = 5.67073, t = 2.3 Log-linear (b=40) grid: 1e-06->120, N=5000, du=0.172859 ======================================================== Including Breit (scale = 1) Hartree-Fock Core : it: 31 eps=8.0e-14 for 5p+ Val : it: 39 eps=0.0e+00 for 6s+ [ 39 eps=0e+00 for 6s+] Cs-133 Core: [Xe] V^N-1 state k Rinf its eps En (au) En (/cm) 0 1s_1/2 -1 0.6 2 3e-28 -1326.968034022 -291235820.097 1 2s_1/2 -1 1.6 2 3e-25 -212.263826514 -46586525.076 2 2p_1/2 1 1.7 2 1e-25 -198.916495400 -43657124.500 3 2p_3/2 -2 1.7 2 2e-25 -186.090170312 -40842071.529 4 3s_1/2 -1 3.5 2 1e-23 -45.925780579 -10079543.763 5 3p_1/2 1 3.7 2 1e-23 -40.367416387 -8859623.831 6 3p_3/2 -2 3.8 2 1e-23 -37.845331866 -8306090.260 7 3d_3/2 2 4.4 2 7e-24 -28.283801034 -6207576.805 8 3d_5/2 -3 4.5 2 7e-24 -27.763409219 -6093364.004 9 4s_1/2 -1 7.7 2 2e-22 -9.506472375 -2086429.520 10 4p_1/2 1 8.7 2 1e-22 -7.433355516 -1631432.962 11 4p_3/2 -2 9.0 2 1e-22 -6.914677689 -1517596.337 12 4d_3/2 2 12.8 2 9e-23 -3.485063943 -764883.124 13 4d_5/2 -3 13.0 2 9e-23 -3.398735941 -745936.318 14 5s_1/2 -1 19.9 2 9e-23 -1.489314898 -326866.838 15 5p_1/2 1 25.7 2 4e-23 -0.906786928 -199016.727 16 5p_3/2 -2 26.7 2 4e-23 -0.840057671 -184371.348 E_c = -7774.353556 Valence: CsI state k Rinf its eps En (au) En (/cm) En (/cm) 0 6s_1/2 -1 69.7 1 0e+00 -0.127353489 -27950.860 0.00 1 7s_1/2 -1 109.2 1 0e+00 -0.055182447 -12111.147 15839.71 2 6p_1/2 1 86.2 1 0e+00 -0.085581725 -18783.018 9167.84 3 7p_1/2 1 120.0 1 0e+00 -0.042009150 -9219.943 18730.92 4 6p_3/2 -2 87.2 1 0e+00 -0.083772389 -18385.914 9564.95 5 7p_3/2 -2 120.0 1 0e+00 -0.041363267 -9078.188 18872.67 6 5d_3/2 2 100.4 1 0e+00 -0.064465901 -14148.630 13802.23 7 5d_5/2 -3 100.2 1 0e+00 -0.064583036 -14174.338 13776.52 8 4f_5/2 3 120.0 1 0e+00 -0.031272912 -6863.611 21087.25 9 4f_7/2 -4 120.0 1 0e+00 -0.031273894 -6863.826 21087.03 Constructing B-spline basis with N=90, k=9. Storing: 10spdf Using Derevianko (Duel Kinetic Balance) type splines. Spline cavity l=0 s: (1.0e-06, 80.0)aB. Spline cavity l=1 p: (1.0e-06, 80.0)aB. Spline cavity l=2 d: (1.0e-06, 80.0)aB. Spline cavity l=3 f: (1.0e-06, 80.0)aB. Basis/core: |<1s+|1s+>-1| = 2.7e-08 dE/E(1s+) = 3.0e-05 <3s+|2s+> = 1.3e-05 Basis/valence: |<4f-|4f->-1| = 8.6e-10 dE/E(6s+) = 1.2e-05 <7s+|8s+> = 1.1e-05 Basis: T = 1.03 s -------------------------------------------------------------------------------- Module: Module::testBasis ---------------------------------------------------------- Basis: ---------------------------------------------------------- Orthonormality: , and worst : Orhtonromality: Basis vs core HF orbitals: a b 1s+ 2.7e-08 2s+ 1.2e-05 2s+ 3.5e-09 3s+ 1.3e-05 2p- 3.8e-12 5p- 1.5e-06 2p+ 3.2e-12 5p+ 1.3e-06 3s+ 1.0e-09 2s+ 1.3e-05 3p- 7.3e-12 4p- 6.0e-07 3p+ 8.3e-12 4p+ 6.4e-07 3d- 2.2e-12 4d- 4.4e-07 3d+ 2.0e-12 4d+ 4.4e-07 4s+ 4.2e-10 3s+ 1.3e-05 4p- 1.8e-11 5p- 1.1e-06 4p+ 1.0e-11 5p+ 1.1e-06 4d- 3.2e-12 5d- 2.9e-07 4d+ 2.4e-12 5d+ 2.9e-07 5s+ 1.9e-10 4s+ 9.9e-06 5p- 4.6e-12 6p- 3.6e-07 5p+ 3.2e-12 6p+ 3.4e-07 Orhtonromality: Basis vs valence HF orbitals: a b 6s+ 1.7e-10 7s+ 1.1e-05 7s+ 2.0e-10 8s+ 1.1e-05 6p- 9.3e-14 7p- 4.4e-10 7p- 4.9e-12 10p- 3.9e-07 6p+ 5.9e-14 7p+ 3.7e-10 7p+ 7.5e-12 10p+ 5.0e-07 5d- 1.9e-14 8d- 1.6e-10 5d+ 1.3e-14 6d+ 2.8e-10 4f- 8.6e-10 8f- 8.4e-06 4f+ 8.6e-10 8f+ 8.4e-06 ---------------------------------------------------------- Energies and expectation values: Energies: Basis vs core HF orbitals: _HF _b eps E_HF E_b eps 1s+ 2.613732e-02 2.613805e-02 +3e-05 -1.326968e+03 -1.326929e+03 -3e-05 2s+ 1.116530e-01 1.116548e-01 +2e-05 -2.122638e+02 -2.122590e+02 -2e-05 2p- 9.430654e-02 9.430651e-02 -3e-07 -1.989165e+02 -1.989165e+02 -9e-10 2p+ 1.001072e-01 1.001072e-01 -3e-07 -1.860902e+02 -1.860902e+02 -2e-10 3s+ 2.975124e-01 2.975157e-01 +1e-05 -4.592578e+01 -4.592480e+01 -2e-05 3p- 2.881783e-01 2.881781e-01 -5e-07 -4.036742e+01 -4.036742e+01 -3e-09 3p+ 2.995264e-01 2.995263e-01 -6e-07 -3.784533e+01 -3.784533e+01 -2e-09 3d- 2.707478e-01 2.707477e-01 -5e-07 -2.828380e+01 -2.828380e+01 -1e-09 3d+ 2.743057e-01 2.743055e-01 -5e-07 -2.776341e+01 -2.776341e+01 +2e-10 4s+ 6.951594e-01 6.951654e-01 +9e-06 -9.506472e+00 -9.506264e+00 -2e-05 4p- 7.223420e-01 7.223412e-01 -1e-06 -7.433356e+00 -7.433355e+00 -9e-09 4p+ 7.476060e-01 7.476051e-01 -1e-06 -6.914678e+00 -6.914678e+00 -6e-09 4d- 8.308914e-01 8.308905e-01 -1e-06 -3.485064e+00 -3.485064e+00 -3e-09 4d+ 8.408753e-01 8.408745e-01 -1e-06 -3.398736e+00 -3.398736e+00 -3e-10 5s+ 1.770798e+00 1.770811e+00 +7e-06 -1.489315e+00 -1.489285e+00 -2e-05 5p- 2.022095e+00 2.022092e+00 -1e-06 -9.067869e-01 -9.067869e-01 -9e-09 5p+ 2.107764e+00 2.107762e+00 -1e-06 -8.400577e-01 -8.400577e-01 -5e-09 Energies: Basis vs valence HF orbitals: _HF _b eps E_HF E_b eps 6s+ 6.120287e+00 6.120359e+00 +1e-05 -1.273535e-01 -1.273520e-01 -1e-05 7s+ 1.376241e+01 1.376251e+01 +7e-06 -5.518245e-02 -5.518203e-02 -8e-06 6p- 8.147153e+00 8.147153e+00 +4e-10 -8.558172e-02 -8.558172e-02 -3e-10 7p- 1.713064e+01 1.713064e+01 -2e-10 -4.200915e-02 -4.200915e-02 -3e-10 6p+ 8.355470e+00 8.355470e+00 +3e-10 -8.377239e-02 -8.377239e-02 -2e-10 7p+ 1.742219e+01 1.742219e+01 -8e-10 -4.136327e-02 -4.136327e-02 -4e-11 5d- 7.826973e+00 7.826973e+00 +1e-10 -6.446590e-02 -6.446590e-02 -9e-11 5d+ 7.818411e+00 7.818411e+00 -3e-10 -6.458304e-02 -6.458304e-02 -4e-11 4f- 1.796785e+01 1.796785e+01 -9e-08 -3.127291e-02 -3.127291e-02 -2e-09 4f+ 1.796649e+01 1.796649e+01 -9e-08 -3.127389e-02 -3.127389e-02 -2e-09 ---------------------------------------------------------- E1 reduced ME (large r test): E1: Basis vs core HF orbitals: <2p-||d||1s+> +1.7310e-02 +1.7311e-02 +4e-05 <2p-||d||2s+> -8.0396e-02 -8.0396e-02 +3e-06 <2p+||d||1s+> -2.4224e-02 -2.4225e-02 +4e-05 <2p+||d||2s+> +1.1838e-01 +1.1838e-01 +4e-06 <3s+||d||2p-> +1.7554e-02 +1.7553e-02 -8e-05 <3s+||d||2p+> +3.1571e-02 +3.1569e-02 -6e-05 <3p-||d||1s+> +5.9157e-03 +5.9159e-03 +2e-05 <3p-||d||2s+> +3.9683e-02 +3.9685e-02 +6e-05 <3p-||d||3s+> -2.3739e-01 -2.3739e-01 +4e-06 <3p+||d||1s+> -8.6583e-03 -8.6584e-03 +2e-05 <3p+||d||2s+> -4.9011e-02 -4.9014e-02 +6e-05 <3p+||d||3s+> +3.4321e-01 +3.4321e-01 +5e-06 <3d-||d||2p-> -8.6935e-02 -8.6935e-02 -5e-07 <3d-||d||2p+> +4.2279e-02 +4.2279e-02 -5e-07 <3d-||d||3p-> +3.0816e-01 +3.0816e-01 -6e-07 <3d-||d||3p+> -1.3890e-01 -1.3890e-01 -6e-07 <3d+||d||2p+> -1.2659e-01 -1.2659e-01 -5e-07 <3d+||d||3p+> +4.2089e-01 +4.2089e-01 -6e-07 <4s+||d||2p-> +5.8785e-03 +5.8783e-03 -4e-05 <4s+||d||2p+> +1.0219e-02 +1.0218e-02 -4e-05 <4s+||d||3p-> +6.1283e-02 +6.1279e-02 -6e-05 <4s+||d||3p+> +1.0705e-01 +1.0705e-01 -6e-05 <4p-||d||1s+> +2.4961e-03 +2.4972e-03 +5e-04 <4p-||d||2s+> +1.3975e-02 +1.3975e-02 +3e-05 <4p-||d||3s+> +6.4786e-02 +6.4791e-02 +7e-05 <4p-||d||3d-> +9.4130e-02 +9.4130e-02 -3e-06 <4p-||d||4s+> -5.7639e-01 -5.7639e-01 +5e-06 <4p+||d||1s+> -3.6808e-03 -3.6825e-03 +5e-04 <4p+||d||2s+> -1.7885e-02 -1.7886e-02 +3e-05 <4p+||d||3s+> -7.4049e-02 -7.4055e-02 +8e-05 <4p+||d||3d-> +3.6135e-02 +3.6134e-02 -4e-06 <4p+||d||3d+> +1.1457e-01 +1.1457e-01 -3e-06 <4p+||d||4s+> +8.2458e-01 +8.2458e-01 +6e-06 <4d-||d||2p-> -2.7098e-02 -2.7098e-02 +3e-05 <4d-||d||2p+> +1.2793e-02 +1.2793e-02 +2e-05 <4d-||d||3p-> -9.1975e-02 -9.1974e-02 -4e-06 <4d-||d||3p+> +4.9642e-02 +4.9642e-02 -3e-06 <4d-||d||4p-> +8.6522e-01 +8.6522e-01 -1e-06 <4d-||d||4p+> -3.9737e-01 -3.9737e-01 -1e-06 <4d+||d||2p+> -3.8632e-02 -3.8633e-02 +2e-05 <4d+||d||3p+> -1.4256e-01 -1.4256e-01 -3e-06 <4d+||d||4p+> +1.1959e+00 +1.1959e+00 -1e-06 <5s+||d||2p-> +2.0562e-03 +2.0538e-03 -1e-03 <5s+||d||2p+> +3.5564e-03 +3.5534e-03 -8e-04 <5s+||d||3p-> +1.6530e-02 +1.6530e-02 -3e-05 <5s+||d||3p+> +2.7957e-02 +2.7957e-02 -2e-05 <5s+||d||4p-> +1.7206e-01 +1.7205e-01 -5e-05 <5s+||d||4p+> +2.9351e-01 +2.9349e-01 -5e-05 <5p-||d||1s+> +8.3889e-04 +8.3898e-04 +1e-04 <5p-||d||2s+> +4.5431e-03 +4.5479e-03 +1e-03 <5p-||d||3s+> +1.8510e-02 +1.8515e-02 +3e-04 <5p-||d||3d-> +2.1772e-02 +2.1772e-02 +2e-05 <5p-||d||4s+> +7.2681e-02 +7.2688e-02 +9e-05 <5p-||d||4d-> +4.5241e-01 +4.5241e-01 -4e-06 <5p-||d||5s+> -1.5078e+00 -1.5079e+00 +6e-06 <5p+||d||1s+> -1.2189e-03 -1.2191e-03 +2e-04 <5p+||d||2s+> -5.7549e-03 -5.7620e-03 +1e-03 <5p+||d||3s+> -2.1521e-02 -2.1529e-02 +4e-04 <5p+||d||3d-> +8.5153e-03 +8.5156e-03 +3e-05 <5p+||d||3d+> +2.6772e-02 +2.6773e-02 +3e-05 <5p+||d||4s+> -7.0666e-02 -7.0675e-02 +1e-04 <5p+||d||4d-> +1.8251e-01 +1.8251e-01 -4e-06 <5p+||d||4d+> +5.7336e-01 +5.7335e-01 -4e-06 <5p+||d||5s+> +2.1396e+00 +2.1396e+00 +7e-06 E1: Basis vs valence HF orbitals: <7s+||d||6p-> +4.4177e+00 +4.4177e+00 -2e-05 <7s+||d||6p+> +6.6729e+00 +6.6727e+00 -2e-05 <6p-||d||6s+> -5.2780e+00 -5.2781e+00 +1e-05 <6p-||d||5d-> +8.9739e+00 +8.9739e+00 +3e-10 <7p-||d||6s+> -3.7355e-01 -3.7350e-01 -1e-04 <7p-||d||7s+> -1.1008e+01 -1.1008e+01 +1e-05 <7p-||d||5d-> -4.0188e+00 -4.0188e+00 -1e-09 <6p+||d||6s+> +7.4272e+00 +7.4273e+00 +1e-05 <6p+||d||5d-> +4.0597e+00 +4.0597e+00 +2e-10 <6p+||d||5d+> +1.2176e+01 +1.2176e+01 +4e-12 <7p+||d||6s+> +6.9534e-01 +6.9528e-01 -9e-05 <7p+||d||7s+> +1.5346e+01 +1.5346e+01 +1e-05 <7p+||d||5d-> -1.6803e+00 -1.6803e+00 -7e-10 <7p+||d||5d+> -4.9983e+00 -4.9983e+00 -2e-09 <5d-||d||4f-> +1.0638e+01 +1.0638e+01 +2e-08 <5d+||d||4f-> +2.8336e+00 +2.8336e+00 +2e-08 <5d+||d||4f+> +1.2674e+01 +1.2674e+01 +2e-08 ---------------------------------------------------------- Hyperfine A (ball model, g=1) (small r test): rN = 6.20207 fm HFS: Basis vs core HF orbitals: 1s+ +5.2622e+07 +5.2478e+07 +3e-03 2s+ +6.2139e+06 +6.1963e+06 +3e-03 2p- +1.9457e+06 +1.9457e+06 -7e-07 2p+ +2.8825e+05 +2.8825e+05 -4e-07 3s+ +1.2567e+06 +1.2532e+06 +3e-03 3p- +3.8173e+05 +3.8173e+05 -3e-06 3p+ +5.6604e+04 +5.6604e+04 -2e-06 3d- +2.7355e+04 +2.7355e+04 -2e-06 3d+ +1.1199e+04 +1.1199e+04 -8e-07 4s+ +2.6648e+05 +2.6572e+05 +3e-03 4p- +7.5204e+04 +7.5205e+04 -6e-06 4p+ +1.1135e+04 +1.1135e+04 -6e-06 4d- +4.2616e+03 +4.2616e+03 -5e-06 4d+ +1.7361e+03 +1.7361e+03 -4e-06 5s+ +3.7627e+04 +3.7521e+04 +3e-03 5p- +8.6646e+03 +8.6647e+03 -8e-06 5p+ +1.2420e+03 +1.2420e+03 -8e-06 HFS: Basis vs valence HF orbitals: 6s+ +1.9296e+03 +1.9240e+03 +3e-03 7s+ +5.3015e+02 +5.2864e+02 +3e-03 6p- +2.1717e+02 +2.1717e+02 +8e-09 7p- +7.7767e+01 +7.7767e+01 +7e-09 6p+ +3.2335e+01 +3.2335e+01 +7e-10 7p+ +1.1681e+01 +1.1681e+01 +1e-11 5d- +2.4846e+01 +2.4846e+01 +6e-10 5d+ +1.0192e+01 +1.0192e+01 -2e-09 4f- +5.1082e-02 +5.1082e-02 -5e-08 4f+ +2.8399e-02 +2.8399e-02 -5e-08 ampsci: T = 2.97 s ******************************************************************************** AMPSCI v: 0.0 [main/c4e783ba] Parallel: Using OpenMP with 24 threads. Compiled: g++-13 [Ubuntu 13.1.0-8ubuntu1~22.04] 13.1.0 2024-01-24 16:15 AEST Run time: 2024-01-24 16:23:43 ******************************************************************************** Atom { Z = Cs; } HartreeFock { core = [Xe]; valence = 7sp5d4f; Breit = 1.0; } Grid { r0 = 1e-6; rmax = 120.0; num_points = 5000; } Basis { number = 90; order = 9; r0 = 1.0e-4; r0_eps = 0; rmax = 80.0; states = 10spdf; } Module::testBasis { E1 = true; } Running for Cs, Z=55 A=133 Fermi nucleus; r_rms = 4.8041, c_hdr = 5.67073, t = 2.3 Log-linear (b=40) grid: 1e-06->120, N=5000, du=0.172859 ======================================================== Including Breit (scale = 1) Hartree-Fock Core : it: 31 eps=8.0e-14 for 5p+ Val : it: 39 eps=0.0e+00 for 6s+ [ 39 eps=0e+00 for 6s+] Cs-133 Core: [Xe] V^N-1 state k Rinf its eps En (au) En (/cm) 0 1s_1/2 -1 0.6 2 3e-28 -1326.968034022 -291235820.097 1 2s_1/2 -1 1.6 2 3e-25 -212.263826514 -46586525.076 2 2p_1/2 1 1.7 2 1e-25 -198.916495400 -43657124.500 3 2p_3/2 -2 1.7 2 2e-25 -186.090170312 -40842071.529 4 3s_1/2 -1 3.5 2 1e-23 -45.925780579 -10079543.763 5 3p_1/2 1 3.7 2 1e-23 -40.367416387 -8859623.831 6 3p_3/2 -2 3.8 2 1e-23 -37.845331866 -8306090.260 7 3d_3/2 2 4.4 2 7e-24 -28.283801034 -6207576.805 8 3d_5/2 -3 4.5 2 7e-24 -27.763409219 -6093364.004 9 4s_1/2 -1 7.7 2 2e-22 -9.506472375 -2086429.520 10 4p_1/2 1 8.7 2 1e-22 -7.433355516 -1631432.962 11 4p_3/2 -2 9.0 2 1e-22 -6.914677689 -1517596.337 12 4d_3/2 2 12.8 2 9e-23 -3.485063943 -764883.124 13 4d_5/2 -3 13.0 2 9e-23 -3.398735941 -745936.318 14 5s_1/2 -1 19.9 2 9e-23 -1.489314898 -326866.838 15 5p_1/2 1 25.7 2 4e-23 -0.906786928 -199016.727 16 5p_3/2 -2 26.7 2 4e-23 -0.840057671 -184371.348 E_c = -7774.353556 Valence: CsI state k Rinf its eps En (au) En (/cm) En (/cm) 0 6s_1/2 -1 69.7 1 0e+00 -0.127353489 -27950.860 0.00 1 7s_1/2 -1 109.2 1 0e+00 -0.055182447 -12111.147 15839.71 2 6p_1/2 1 86.2 1 0e+00 -0.085581725 -18783.018 9167.84 3 7p_1/2 1 120.0 1 0e+00 -0.042009150 -9219.943 18730.92 4 6p_3/2 -2 87.2 1 0e+00 -0.083772389 -18385.914 9564.95 5 7p_3/2 -2 120.0 1 0e+00 -0.041363267 -9078.188 18872.67 6 5d_3/2 2 100.4 1 0e+00 -0.064465901 -14148.630 13802.23 7 5d_5/2 -3 100.2 1 0e+00 -0.064583036 -14174.338 13776.52 8 4f_5/2 3 120.0 1 0e+00 -0.031272912 -6863.611 21087.25 9 4f_7/2 -4 120.0 1 0e+00 -0.031273894 -6863.826 21087.03 Constructing B-spline basis with N=90, k=9. Storing: 10spdf Using Derevianko (Duel Kinetic Balance) type splines. Spline cavity l=0 s: (1.0e-04, 80.0)aB. Spline cavity l=1 p: (1.0e-04, 80.0)aB. Spline cavity l=2 d: (1.0e-04, 80.0)aB. Spline cavity l=3 f: (1.0e-04, 80.0)aB. Basis/core: |<1s+|1s+>-1| = 3.4e-09 dE/E(1s+) = 3.4e-06 <3s+|6s+> = 3.3e-06 Basis/valence: |<4f-|4f->-1| = 8.6e-10 dE/E(6s+) = 1.4e-06 <4f-|8f-> = 8.4e-06 Basis: T = 1.06 s -------------------------------------------------------------------------------- Module: Module::testBasis ---------------------------------------------------------- Basis: ---------------------------------------------------------- Orthonormality: , and worst : Orhtonromality: Basis vs core HF orbitals: a b 1s+ 3.4e-09 2s+ 1.5e-06 2s+ 4.3e-10 5s+ 2.0e-06 2p- 4.3e-12 5p- 1.5e-06 2p+ 2.9e-12 5p+ 1.3e-06 3s+ 1.1e-10 6s+ 3.3e-06 3p- 1.1e-12 4p- 6.0e-07 3p+ 8.9e-13 4p+ 6.4e-07 3d- 6.5e-13 4d- 4.4e-07 3d+ 7.0e-13 4d+ 4.4e-07 4s+ 2.7e-11 5s+ 2.3e-06 4p- 1.4e-12 5p- 1.1e-06 4p+ 1.3e-12 5p+ 1.1e-06 4d- 8.6e-13 5d- 2.9e-07 4d+ 8.6e-13 5d+ 2.9e-07 5s+ 1.3e-11 6s+ 1.7e-06 5p- 1.3e-12 6p- 3.6e-07 5p+ 1.2e-12 6p+ 3.4e-07 Orhtonromality: Basis vs valence HF orbitals: a b 6s+ 2.4e-12 7s+ 1.3e-06 7s+ 2.7e-12 8s+ 1.3e-06 6p- 2.2e-16 7p- 2.6e-09 7p- 4.9e-12 10p- 3.9e-07 6p+ 8.9e-16 7p+ 8.9e-11 7p+ 7.5e-12 10p+ 5.0e-07 5d- 4.4e-16 10d- 2.9e-10 5d+ 2.6e-15 10d+ 3.2e-10 4f- 8.6e-10 8f- 8.4e-06 4f+ 8.6e-10 8f+ 8.4e-06 ---------------------------------------------------------- Energies and expectation values: Energies: Basis vs core HF orbitals: _HF _b eps E_HF E_b eps 1s+ 2.613732e-02 2.613724e-02 -3e-06 -1.326968e+03 -1.326973e+03 +3e-06 2s+ 1.116530e-01 1.116528e-01 -2e-06 -2.122638e+02 -2.122644e+02 +3e-06 2p- 9.430654e-02 9.430651e-02 -3e-07 -1.989165e+02 -1.989165e+02 -8e-09 2p+ 1.001072e-01 1.001072e-01 -3e-07 -1.860902e+02 -1.860902e+02 -2e-10 3s+ 2.975124e-01 2.975118e-01 -2e-06 -4.592578e+01 -4.592589e+01 +2e-06 3p- 2.881783e-01 2.881781e-01 -5e-07 -4.036742e+01 -4.036742e+01 -1e-08 3p+ 2.995264e-01 2.995263e-01 -6e-07 -3.784533e+01 -3.784533e+01 -2e-09 3d- 2.707478e-01 2.707477e-01 -5e-07 -2.828380e+01 -2.828380e+01 -1e-09 3d+ 2.743057e-01 2.743055e-01 -5e-07 -2.776341e+01 -2.776341e+01 +3e-10 4s+ 6.951594e-01 6.951578e-01 -2e-06 -9.506472e+00 -9.506496e+00 +3e-06 4p- 7.223420e-01 7.223412e-01 -1e-06 -7.433356e+00 -7.433355e+00 -2e-08 4p+ 7.476060e-01 7.476051e-01 -1e-06 -6.914678e+00 -6.914678e+00 -5e-09 4d- 8.308914e-01 8.308905e-01 -1e-06 -3.485064e+00 -3.485064e+00 -3e-09 4d+ 8.408753e-01 8.408745e-01 -1e-06 -3.398736e+00 -3.398736e+00 -8e-11 5s+ 1.770798e+00 1.770793e+00 -3e-06 -1.489315e+00 -1.489318e+00 +2e-06 5p- 2.022095e+00 2.022092e+00 -1e-06 -9.067869e-01 -9.067869e-01 -2e-08 5p+ 2.107764e+00 2.107762e+00 -1e-06 -8.400577e-01 -8.400577e-01 -4e-09 Energies: Basis vs valence HF orbitals: _HF _b eps E_HF E_b eps 6s+ 6.120287e+00 6.120279e+00 -1e-06 -1.273535e-01 -1.273537e-01 +1e-06 7s+ 1.376241e+01 1.376240e+01 -9e-07 -5.518245e-02 -5.518249e-02 +9e-07 6p- 8.147153e+00 8.147153e+00 +3e-09 -8.558172e-02 -8.558172e-02 -2e-09 7p- 1.713064e+01 1.713064e+01 +1e-09 -4.200915e-02 -4.200915e-02 -2e-09 6p+ 8.355470e+00 8.355470e+00 +6e-11 -8.377239e-02 -8.377239e-02 -2e-10 7p+ 1.742219e+01 1.742219e+01 -8e-10 -4.136327e-02 -4.136327e-02 -1e-10 5d- 7.826973e+00 7.826973e+00 -2e-10 -6.446590e-02 -6.446590e-02 +6e-11 5d+ 7.818411e+00 7.818411e+00 -2e-10 -6.458304e-02 -6.458304e-02 +2e-10 4f- 1.796785e+01 1.796785e+01 -9e-08 -3.127291e-02 -3.127291e-02 -2e-09 4f+ 1.796649e+01 1.796649e+01 -9e-08 -3.127389e-02 -3.127389e-02 -2e-09 ---------------------------------------------------------- E1 reduced ME (large r test): E1: Basis vs core HF orbitals: <2p-||d||1s+> +1.7310e-02 +1.7310e-02 -5e-06 <2p-||d||2s+> -8.0396e-02 -8.0396e-02 -7e-07 <2p+||d||1s+> -2.4224e-02 -2.4223e-02 -5e-06 <2p+||d||2s+> +1.1838e-01 +1.1838e-01 -8e-07 <3s+||d||2p-> +1.7554e-02 +1.7555e-02 +5e-06 <3s+||d||2p+> +3.1571e-02 +3.1571e-02 +4e-06 <3p-||d||1s+> +5.9157e-03 +5.9157e-03 -1e-05 <3p-||d||2s+> +3.9683e-02 +3.9683e-02 -8e-06 <3p-||d||3s+> -2.3739e-01 -2.3739e-01 -1e-06 <3p+||d||1s+> -8.6583e-03 -8.6581e-03 -2e-05 <3p+||d||2s+> -4.9011e-02 -4.9011e-02 -9e-06 <3p+||d||3s+> +3.4321e-01 +3.4321e-01 -1e-06 <3d-||d||2p-> -8.6935e-02 -8.6935e-02 -5e-07 <3d-||d||2p+> +4.2279e-02 +4.2279e-02 -5e-07 <3d-||d||3p-> +3.0816e-01 +3.0816e-01 -6e-07 <3d-||d||3p+> -1.3890e-01 -1.3890e-01 -6e-07 <3d+||d||2p+> -1.2659e-01 -1.2659e-01 -5e-07 <3d+||d||3p+> +4.2089e-01 +4.2089e-01 -6e-07 <4s+||d||2p-> +5.8785e-03 +5.8787e-03 +3e-05 <4s+||d||2p+> +1.0219e-02 +1.0219e-02 +2e-05 <4s+||d||3p-> +6.1283e-02 +6.1283e-02 +3e-06 <4s+||d||3p+> +1.0705e-01 +1.0705e-01 +2e-06 <4p-||d||1s+> +2.4961e-03 +2.4971e-03 +4e-04 <4p-||d||2s+> +1.3975e-02 +1.3974e-02 -2e-05 <4p-||d||3s+> +6.4786e-02 +6.4785e-02 -1e-05 <4p-||d||3d-> +9.4130e-02 +9.4130e-02 -3e-06 <4p-||d||4s+> -5.7639e-01 -5.7639e-01 -2e-06 <4p+||d||1s+> -3.6808e-03 -3.6824e-03 +4e-04 <4p+||d||2s+> -1.7885e-02 -1.7885e-02 -2e-05 <4p+||d||3s+> -7.4049e-02 -7.4047e-02 -2e-05 <4p+||d||3d-> +3.6135e-02 +3.6134e-02 -4e-06 <4p+||d||3d+> +1.1457e-01 +1.1457e-01 -3e-06 <4p+||d||4s+> +8.2458e-01 +8.2458e-01 -2e-06 <4d-||d||2p-> -2.7098e-02 -2.7098e-02 +3e-05 <4d-||d||2p+> +1.2793e-02 +1.2793e-02 +2e-05 <4d-||d||3p-> -9.1975e-02 -9.1974e-02 -4e-06 <4d-||d||3p+> +4.9642e-02 +4.9642e-02 -3e-06 <4d-||d||4p-> +8.6522e-01 +8.6522e-01 -1e-06 <4d-||d||4p+> -3.9737e-01 -3.9737e-01 -1e-06 <4d+||d||2p+> -3.8632e-02 -3.8633e-02 +2e-05 <4d+||d||3p+> -1.4256e-01 -1.4256e-01 -3e-06 <4d+||d||4p+> +1.1959e+00 +1.1959e+00 -1e-06 <5s+||d||2p-> +2.0562e-03 +2.0540e-03 -1e-03 <5s+||d||2p+> +3.5564e-03 +3.5536e-03 -8e-04 <5s+||d||3p-> +1.6530e-02 +1.6531e-02 +3e-05 <5s+||d||3p+> +2.7957e-02 +2.7958e-02 +3e-05 <5s+||d||4p-> +1.7206e-01 +1.7206e-01 -9e-07 <5s+||d||4p+> +2.9351e-01 +2.9351e-01 -6e-07 <5p-||d||1s+> +8.3889e-04 +8.3896e-04 +8e-05 <5p-||d||2s+> +4.5431e-03 +4.5477e-03 +1e-03 <5p-||d||3s+> +1.8510e-02 +1.8514e-02 +2e-04 <5p-||d||3d-> +2.1772e-02 +2.1772e-02 +2e-05 <5p-||d||4s+> +7.2681e-02 +7.2679e-02 -3e-05 <5p-||d||4d-> +4.5241e-01 +4.5241e-01 -4e-06 <5p-||d||5s+> -1.5078e+00 -1.5078e+00 -3e-06 <5p+||d||1s+> -1.2189e-03 -1.2190e-03 +2e-04 <5p+||d||2s+> -5.7549e-03 -5.7617e-03 +1e-03 <5p+||d||3s+> -2.1521e-02 -2.1528e-02 +3e-04 <5p+||d||3d-> +8.5153e-03 +8.5156e-03 +3e-05 <5p+||d||3d+> +2.6772e-02 +2.6773e-02 +3e-05 <5p+||d||4s+> -7.0666e-02 -7.0664e-02 -4e-05 <5p+||d||4d-> +1.8251e-01 +1.8251e-01 -4e-06 <5p+||d||4d+> +5.7336e-01 +5.7335e-01 -4e-06 <5p+||d||5s+> +2.1396e+00 +2.1396e+00 -3e-06 E1: Basis vs valence HF orbitals: <7s+||d||6p-> +4.4177e+00 +4.4178e+00 +2e-06 <7s+||d||6p+> +6.6729e+00 +6.6729e+00 +2e-06 <6p-||d||6s+> -5.2780e+00 -5.2780e+00 -1e-06 <6p-||d||5d-> +8.9739e+00 +8.9739e+00 +1e-09 <7p-||d||6s+> -3.7355e-01 -3.7356e-01 +1e-05 <7p-||d||7s+> -1.1008e+01 -1.1008e+01 -1e-06 <7p-||d||5d-> -4.0188e+00 -4.0188e+00 -7e-09 <6p+||d||6s+> +7.4272e+00 +7.4272e+00 -2e-06 <6p+||d||5d-> +4.0597e+00 +4.0597e+00 -1e-10 <6p+||d||5d+> +1.2176e+01 +1.2176e+01 -1e-10 <7p+||d||6s+> +6.9534e-01 +6.9535e-01 +1e-05 <7p+||d||7s+> +1.5346e+01 +1.5346e+01 -2e-06 <7p+||d||5d-> -1.6803e+00 -1.6803e+00 -8e-11 <7p+||d||5d+> -4.9983e+00 -4.9983e+00 -7e-10 <5d-||d||4f-> +1.0638e+01 +1.0638e+01 +2e-08 <5d+||d||4f-> +2.8336e+00 +2.8336e+00 +2e-08 <5d+||d||4f+> +1.2674e+01 +1.2674e+01 +2e-08 ---------------------------------------------------------- Hyperfine A (ball model, g=1) (small r test): rN = 6.20207 fm HFS: Basis vs core HF orbitals: 1s+ +5.2622e+07 +5.2638e+07 -3e-04 2s+ +6.2139e+06 +6.2159e+06 -3e-04 2p- +1.9457e+06 +1.9457e+06 +2e-06 2p+ +2.8825e+05 +2.8825e+05 -4e-07 3s+ +1.2567e+06 +1.2571e+06 -3e-04 3p- +3.8173e+05 +3.8173e+05 +4e-07 3p+ +5.6604e+04 +5.6604e+04 -2e-06 3d- +2.7355e+04 +2.7355e+04 -2e-06 3d+ +1.1199e+04 +1.1199e+04 -8e-07 4s+ +2.6648e+05 +2.6657e+05 -3e-04 4p- +7.5204e+04 +7.5205e+04 -3e-06 4p+ +1.1135e+04 +1.1135e+04 -6e-06 4d- +4.2616e+03 +4.2616e+03 -5e-06 4d+ +1.7361e+03 +1.7361e+03 -4e-06 5s+ +3.7627e+04 +3.7640e+04 -3e-04 5p- +8.6646e+03 +8.6647e+03 -5e-06 5p+ +1.2420e+03 +1.2420e+03 -8e-06 HFS: Basis vs valence HF orbitals: 6s+ +1.9296e+03 +1.9302e+03 -3e-04 7s+ +5.3015e+02 +5.3033e+02 -3e-04 6p- +2.1717e+02 +2.1716e+02 +3e-06 7p- +7.7767e+01 +7.7767e+01 +3e-06 6p+ +3.2335e+01 +3.2335e+01 -6e-10 7p+ +1.1681e+01 +1.1681e+01 -1e-09 5d- +2.4846e+01 +2.4846e+01 -1e-09 5d+ +1.0192e+01 +1.0192e+01 -2e-09 4f- +5.1082e-02 +5.1082e-02 -5e-08 4f+ +2.8399e-02 +2.8399e-02 -5e-08 ampsci: T = 2.95 s