Lu [Xe]6s(2)4f(14)5d(1) 26s24/21p18/18d14/14f Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 71.0 Atomic Mass = 175.0 Nuclear Radius = 1.279857E-04 Speed of Light = 137.0359895 S+ P- P+ D- D+ F- F+ Number of Closed Shells 6 4 4 2 2 1 1 Open Shells 0 0 0 1 1 0 0 Conf Weight Open Shell Occupation Numbers 1 0.40000000 0.0 0.0 0.0 1.0 0.0 0.0 0.0 2 0.60000000 0.0 0.0 0.0 0.0 1.0 0.0 0.0 ENERGIES Total Energy = -1.457251793584056E+04 Mass Energy = -1.456944321715100E+04 Kinetic Energy = 3.080519235543527E+04 Potential Energy = -3.080826707412483E+04 VIRIAL -[+(CORR )]/ = 1.00000002091286 SINGLE-FAMILY EXPONENT BASIS SET Exponent S+ P- P+ D- D+ F- F+ 4.7079131467E+07 o 1.1387015039E+07 o o 3.4389698106E+06 o o 1.1134561121E+06 o o 3.8718329262E+05 o o o 1.4192899582E+05 o o o 5.4736062324E+04 o o o 2.2095487233E+04 o o o o o 9.3019895900E+03 o o o o o 4.0716430847E+03 o o o o o 1.8483990261E+03 o o o o o o o 8.6856422821E+02 o o o o o o o 4.2049318861E+02 o o o o o o o 2.0982346501E+02 o o o o o o o 1.0763710527E+02 o o o o o o o 5.6076436795E+01 o o o o o o o 2.9740986146E+01 o o o o o o o 1.5905625912E+01 o o o o o o o 8.3642197783E+00 o o o o o o o 4.2886974627E+00 o o o o o o o 2.1236565970E+00 o o o o o o o 9.9939833279E-01 o o o o o o o 4.4744748335E-01 o o o o o o o 1.8132216953E-01 o o o o o o o 6.2666953265E-02 o o o o o 2.4531580100E-02 o NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 4.7079131467E+07 1.0000000000E+00 1.0000000000E+00 2 1.1387015039E+07 1.0000000000E+00 1.0000000000E+00 3 3.4389698106E+06 1.0000000000E+00 1.0000000000E+00 4 1.1134561121E+06 1.0000000000E+00 1.0000000000E+00 5 3.8718329262E+05 1.0000000000E+00 1.0000000000E+00 6 1.4192899582E+05 1.0000000000E+00 1.0000000000E+00 7 5.4736062324E+04 1.0000000000E+00 1.0000000000E+00 8 2.2095487233E+04 1.0000000000E+00 1.0000000000E+00 9 9.3019895900E+03 1.0000000000E+00 1.0000000000E+00 10 4.0716430847E+03 1.0000000000E+00 1.0000000000E+00 11 1.8483990261E+03 1.0000000000E+00 1.0000000000E+00 12 8.6856422821E+02 1.0000000000E+00 1.0000000000E+00 13 4.2049318861E+02 1.0000000000E+00 1.0000000000E+00 14 2.0982346501E+02 1.0000000000E+00 1.0000000000E+00 15 1.0763710527E+02 1.0000000000E+00 1.0000000000E+00 16 5.6076436795E+01 1.0000000000E+00 1.0000000000E+00 17 2.9740986146E+01 1.0000000000E+00 1.0000000000E+00 18 1.5905625912E+01 1.0000000000E+00 1.0000000000E+00 19 8.3642197783E+00 1.0000000000E+00 1.0000000000E+00 20 4.2886974627E+00 1.0000000000E+00 1.0000000000E+00 21 2.1236565970E+00 1.0000000000E+00 1.0000000000E+00 22 9.9939833279E-01 1.0000000000E+00 1.0000000000E+00 23 4.4744748335E-01 1.0000000000E+00 1.0000000000E+00 24 1.8132216953E-01 1.0000000000E+00 1.0000000000E+00 25 6.2666953265E-02 1.0000000000E+00 1.0000000000E+00 26 2.4531580100E-02 1.0000000000E+00 1.0000000000E+00 P- 1 1.1387015039E+07 1.0000000000E+00 1.0000000000E+00 2 3.4389698106E+06 1.0000000000E+00 1.0000000000E+00 3 1.1134561121E+06 1.0000000000E+00 1.0000000000E+00 4 3.8718329262E+05 1.0000000000E+00 1.0000000000E+00 5 1.4192899582E+05 1.0000000000E+00 1.0000000000E+00 6 5.4736062324E+04 1.0000000000E+00 1.0000000000E+00 7 2.2095487233E+04 1.0000000000E+00 1.0000000000E+00 8 9.3019895900E+03 1.0000000000E+00 1.0000000000E+00 9 4.0716430847E+03 1.0000000000E+00 1.0000000000E+00 10 1.8483990261E+03 1.0000000000E+00 1.0000000000E+00 11 8.6856422821E+02 1.0000000000E+00 1.0000000000E+00 12 4.2049318861E+02 1.0000000000E+00 1.0000000000E+00 13 2.0982346501E+02 1.0000000000E+00 1.0000000000E+00 14 1.0763710527E+02 1.0000000000E+00 1.0000000000E+00 15 5.6076436795E+01 1.0000000000E+00 1.0000000000E+00 16 2.9740986146E+01 1.0000000000E+00 1.0000000000E+00 17 1.5905625912E+01 1.0000000000E+00 1.0000000000E+00 18 8.3642197783E+00 1.0000000000E+00 1.0000000000E+00 19 4.2886974627E+00 1.0000000000E+00 1.0000000000E+00 20 2.1236565970E+00 1.0000000000E+00 1.0000000000E+00 21 9.9939833279E-01 1.0000000000E+00 1.0000000000E+00 22 4.4744748335E-01 1.0000000000E+00 1.0000000000E+00 23 1.8132216953E-01 1.0000000000E+00 1.0000000000E+00 24 6.2666953265E-02 1.0000000000E+00 1.0000000000E+00 P+ 1 3.8718329262E+05 1.0000000000E+00 1.0000000000E+00 2 1.4192899582E+05 1.0000000000E+00 1.0000000000E+00 3 5.4736062324E+04 1.0000000000E+00 1.0000000000E+00 4 2.2095487233E+04 1.0000000000E+00 1.0000000000E+00 5 9.3019895900E+03 1.0000000000E+00 1.0000000000E+00 6 4.0716430847E+03 1.0000000000E+00 1.0000000000E+00 7 1.8483990261E+03 1.0000000000E+00 1.0000000000E+00 8 8.6856422821E+02 1.0000000000E+00 1.0000000000E+00 9 4.2049318861E+02 1.0000000000E+00 1.0000000000E+00 10 2.0982346501E+02 1.0000000000E+00 1.0000000000E+00 11 1.0763710527E+02 1.0000000000E+00 1.0000000000E+00 12 5.6076436795E+01 1.0000000000E+00 1.0000000000E+00 13 2.9740986146E+01 1.0000000000E+00 1.0000000000E+00 14 1.5905625912E+01 1.0000000000E+00 1.0000000000E+00 15 8.3642197783E+00 1.0000000000E+00 1.0000000000E+00 16 4.2886974627E+00 1.0000000000E+00 1.0000000000E+00 17 2.1236565970E+00 1.0000000000E+00 1.0000000000E+00 18 9.9939833279E-01 1.0000000000E+00 1.0000000000E+00 19 4.4744748335E-01 1.0000000000E+00 1.0000000000E+00 20 1.8132216953E-01 1.0000000000E+00 1.0000000000E+00 21 6.2666953265E-02 1.0000000000E+00 1.0000000000E+00 D- 1 2.2095487233E+04 1.0000000000E+00 1.0000000000E+00 2 9.3019895900E+03 1.0000000000E+00 1.0000000000E+00 3 4.0716430847E+03 1.0000000000E+00 1.0000000000E+00 4 1.8483990261E+03 1.0000000000E+00 1.0000000000E+00 5 8.6856422821E+02 1.0000000000E+00 1.0000000000E+00 6 4.2049318861E+02 1.0000000000E+00 1.0000000000E+00 7 2.0982346501E+02 1.0000000000E+00 1.0000000000E+00 8 1.0763710527E+02 1.0000000000E+00 1.0000000000E+00 9 5.6076436795E+01 1.0000000000E+00 1.0000000000E+00 10 2.9740986146E+01 1.0000000000E+00 1.0000000000E+00 11 1.5905625912E+01 1.0000000000E+00 1.0000000000E+00 12 8.3642197783E+00 1.0000000000E+00 1.0000000000E+00 13 4.2886974627E+00 1.0000000000E+00 1.0000000000E+00 14 2.1236565970E+00 1.0000000000E+00 1.0000000000E+00 15 9.9939833279E-01 1.0000000000E+00 1.0000000000E+00 16 4.4744748335E-01 1.0000000000E+00 1.0000000000E+00 17 1.8132216953E-01 1.0000000000E+00 1.0000000000E+00 18 6.2666953265E-02 1.0000000000E+00 1.0000000000E+00 D+ 1 2.2095487233E+04 1.0000000000E+00 1.0000000000E+00 2 9.3019895900E+03 1.0000000000E+00 1.0000000000E+00 3 4.0716430847E+03 1.0000000000E+00 1.0000000000E+00 4 1.8483990261E+03 1.0000000000E+00 1.0000000000E+00 5 8.6856422821E+02 1.0000000000E+00 1.0000000000E+00 6 4.2049318861E+02 1.0000000000E+00 1.0000000000E+00 7 2.0982346501E+02 1.0000000000E+00 1.0000000000E+00 8 1.0763710527E+02 1.0000000000E+00 1.0000000000E+00 9 5.6076436795E+01 1.0000000000E+00 1.0000000000E+00 10 2.9740986146E+01 1.0000000000E+00 1.0000000000E+00 11 1.5905625912E+01 1.0000000000E+00 1.0000000000E+00 12 8.3642197783E+00 1.0000000000E+00 1.0000000000E+00 13 4.2886974627E+00 1.0000000000E+00 1.0000000000E+00 14 2.1236565970E+00 1.0000000000E+00 1.0000000000E+00 15 9.9939833279E-01 1.0000000000E+00 1.0000000000E+00 16 4.4744748335E-01 1.0000000000E+00 1.0000000000E+00 17 1.8132216953E-01 1.0000000000E+00 1.0000000000E+00 18 6.2666953265E-02 1.0000000000E+00 1.0000000000E+00 F- 1 1.8483990261E+03 1.0000000000E+00 1.0000000000E+00 2 8.6856422821E+02 1.0000000000E+00 1.0000000000E+00 3 4.2049318861E+02 1.0000000000E+00 1.0000000000E+00 4 2.0982346501E+02 1.0000000000E+00 1.0000000000E+00 5 1.0763710527E+02 1.0000000000E+00 1.0000000000E+00 6 5.6076436795E+01 1.0000000000E+00 1.0000000000E+00 7 2.9740986146E+01 1.0000000000E+00 1.0000000000E+00 8 1.5905625912E+01 1.0000000000E+00 1.0000000000E+00 9 8.3642197783E+00 1.0000000000E+00 1.0000000000E+00 10 4.2886974627E+00 1.0000000000E+00 1.0000000000E+00 11 2.1236565970E+00 1.0000000000E+00 1.0000000000E+00 12 9.9939833279E-01 1.0000000000E+00 1.0000000000E+00 13 4.4744748335E-01 1.0000000000E+00 1.0000000000E+00 14 1.8132216953E-01 1.0000000000E+00 1.0000000000E+00 F+ 1 1.8483990261E+03 1.0000000000E+00 1.0000000000E+00 2 8.6856422821E+02 1.0000000000E+00 1.0000000000E+00 3 4.2049318861E+02 1.0000000000E+00 1.0000000000E+00 4 2.0982346501E+02 1.0000000000E+00 1.0000000000E+00 5 1.0763710527E+02 1.0000000000E+00 1.0000000000E+00 6 5.6076436795E+01 1.0000000000E+00 1.0000000000E+00 7 2.9740986146E+01 1.0000000000E+00 1.0000000000E+00 8 1.5905625912E+01 1.0000000000E+00 1.0000000000E+00 9 8.3642197783E+00 1.0000000000E+00 1.0000000000E+00 10 4.2886974627E+00 1.0000000000E+00 1.0000000000E+00 11 2.1236565970E+00 1.0000000000E+00 1.0000000000E+00 12 9.9939833279E-01 1.0000000000E+00 1.0000000000E+00 13 4.4744748335E-01 1.0000000000E+00 1.0000000000E+00 14 1.8132216953E-01 1.0000000000E+00 1.0000000000E+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ -2.3412997E+03 -4.0332772E+02 -9.3518689E+01 -1.9693664E+01 -2.7009437E+00 -2.2208127E-01 ------------ ------------ ------------ ------------ ------------ ------------ *** Large-Component *** 1 1.6386596E-04 -6.1391189E-05 2.8975411E-05 -1.4104172E-05 5.4830889E-06 1.4266037E-06 2 3.8414435E-04 -1.4449488E-04 6.8239566E-05 -3.3217799E-05 1.2912724E-05 3.3589849E-06 3 9.0918903E-04 -3.4358531E-04 1.6238928E-04 -7.9074828E-05 3.0744641E-05 8.0001154E-06 4 1.9975282E-03 -7.6063351E-04 3.5990234E-04 -1.7526202E-04 6.8132308E-05 1.7721413E-05 5 4.4313679E-03 -1.7036896E-03 8.0740023E-04 -3.9344214E-04 1.5300612E-04 3.9821263E-05 6 9.8244679E-03 -3.8246893E-03 1.8158596E-03 -8.8487732E-04 3.4401500E-04 8.9461270E-05 7 2.1877117E-02 -8.6519451E-03 4.1186169E-03 -2.0093867E-03 7.8173153E-04 2.0352039E-04 8 4.8138802E-02 -1.9466714E-02 9.2978792E-03 -4.5364147E-03 1.7638408E-03 4.5852538E-04 9 1.0141554E-01 -4.2558649E-02 2.0459696E-02 -1.0007767E-02 3.8964640E-03 1.0150307E-03 10 1.9246401E-01 -8.6552159E-02 4.2086291E-02 -2.0613218E-02 8.0193081E-03 2.0833070E-03 11 2.9511741E-01 -1.5126081E-01 7.5350988E-02 -3.7199877E-02 1.4521472E-02 3.7891370E-03 12 2.9987595E-01 -1.8697306E-01 9.6664248E-02 -4.7954520E-02 1.8681964E-02 4.8366926E-03 13 1.4386397E-01 -5.0624236E-02 2.2307427E-02 -1.1023765E-02 4.4066205E-03 1.2169843E-03 14 1.6818012E-02 3.4002550E-01 -2.6419105E-01 1.4606172E-01 -5.8700058E-02 -1.5506971E-02 15 1.4989865E-03 5.4896586E-01 -5.6926685E-01 3.3354420E-01 -1.3451829E-01 -3.4761330E-02 16 -1.0035651E-03 2.4581771E-01 -2.2163467E-01 1.4699631E-01 -6.3737461E-02 -1.7728492E-02 17 7.2714739E-04 1.9977742E-02 6.9477118E-01 -6.8556140E-01 3.1897802E-01 8.6858968E-02 18 -5.4925166E-04 2.0235118E-03 6.1554675E-01 -8.3206497E-01 3.9798506E-01 1.0278046E-01 19 3.4545593E-04 -1.0160387E-03 9.1258818E-02 4.3852238E-01 -2.7284213E-01 -6.8644272E-02 20 -1.9134888E-04 3.6023749E-04 6.7131278E-03 9.1121726E-01 -7.7887266E-01 -2.3786796E-01 21 1.0052394E-04 -2.1966846E-04 -1.3841531E-03 2.2653002E-01 -2.3642645E-01 -5.6667254E-02 22 -4.8361516E-05 1.0744041E-04 8.1734727E-04 5.3481358E-04 7.8781914E-01 2.6357055E-01 23 2.1125770E-05 -4.2786842E-05 -4.3659589E-04 2.6392409E-03 5.9368157E-01 4.3972560E-01 24 -8.2280975E-06 1.7294143E-05 1.6195158E-04 -6.8354815E-04 3.4532175E-02 -9.5542437E-02 25 3.0669768E-06 -6.4007292E-06 -6.1873024E-05 2.5640964E-04 1.8287132E-03 -8.1776083E-01 26 -9.4986187E-07 1.9822180E-06 1.9242932E-05 -7.8393108E-05 -6.9237185E-04 -2.9364958E-01 *** Small-Component *** 27 2.2600066E-04 -8.4437824E-05 3.9837610E-05 -1.9392662E-05 7.5400036E-06 1.9623674E-06 28 7.3787311E-04 -2.7572349E-04 1.3007242E-04 -6.3291504E-05 2.4598265E-05 6.3968125E-06 29 1.5896948E-03 -5.9440001E-04 2.8047852E-04 -1.3654970E-04 5.3095775E-05 1.3820799E-05 30 3.3020313E-03 -1.2357550E-03 5.8309467E-04 -2.8371648E-04 1.1025837E-04 2.8667928E-05 31 6.3697800E-03 -2.3883177E-03 1.1275143E-03 -5.4903174E-04 2.1350710E-04 5.5584902E-05 32 1.1848587E-02 -4.4585818E-03 2.1056558E-03 -1.0246682E-03 3.9818979E-04 1.0351315E-04 33 2.0940453E-02 -7.9403099E-03 3.7558475E-03 -1.8299217E-03 7.1177259E-04 1.8534932E-04 34 3.5096985E-02 -1.3521368E-02 6.4111096E-03 -3.1222882E-03 1.2134060E-03 3.1534880E-04 35 5.4349100E-02 -2.1651592E-02 1.0329677E-02 -5.0442052E-03 1.9633281E-03 5.1151085E-04 36 7.4105772E-02 -3.1610665E-02 1.5255359E-02 -7.4583498E-03 2.9002581E-03 7.5330975E-04 37 8.0587248E-02 -3.9250277E-02 1.9421253E-02 -9.5737142E-03 3.7361278E-03 9.7492525E-04 38 5.7850043E-02 -3.4479274E-02 1.7744824E-02 -8.7942235E-03 3.4252275E-03 8.8673809E-04 39 1.9612469E-02 -7.0283569E-03 3.2263162E-03 -1.6079809E-03 6.4218736E-04 1.7619475E-04 40 1.6339009E-03 3.0866291E-02 -2.3758176E-02 1.3110728E-02 -5.2673371E-03 -1.3916617E-03 41 1.0149641E-04 3.6160774E-02 -3.7223583E-02 2.1782756E-02 -8.7825200E-03 -2.2694074E-03 42 -4.8803772E-05 1.1728485E-02 -1.0583333E-02 7.0276341E-03 -3.0467123E-03 -8.4691156E-04 43 2.5521640E-05 6.9704049E-04 2.3928050E-02 -2.3565804E-02 1.0960841E-02 2.9846763E-03 44 -1.3905560E-05 5.0029391E-05 1.5545004E-02 -2.0983599E-02 1.0035951E-02 2.5918926E-03 45 6.2217933E-06 -1.7895029E-05 1.6701999E-03 8.0085041E-03 -4.9800985E-03 -1.2527290E-03 46 -2.3904888E-06 4.2968331E-06 8.8766208E-05 1.1928816E-02 -1.0192591E-02 -3.1126900E-03 47 8.4276871E-07 -1.7992690E-06 -1.3156639E-05 2.0874332E-03 -2.1781895E-03 -5.2217934E-04 48 -2.5688878E-07 5.6885754E-07 5.3532719E-06 3.2710186E-06 4.9773387E-03 1.6651157E-03 49 6.4819025E-08 -1.3114475E-07 -1.9274198E-06 1.1207301E-05 2.5097993E-03 1.8588603E-03 50 -1.1628741E-08 2.6660435E-08 4.6731816E-07 -1.8581344E-06 9.2942007E-05 -2.5709617E-04 51 5.1547121E-10 -2.3121111E-09 -1.0993849E-07 4.1271211E-07 2.8898875E-06 -1.2937265E-03 52 5.8937653E-10 -7.2373651E-10 2.3128316E-08 -7.9976025E-08 -6.8422935E-07 -2.9066267E-04 2P- 3P- 4P- 5P- -3.8406520E+02 -8.5026384E+01 -1.6192722E+01 -1.6250801E+00 ------------ ------------ ------------ ------------ *** Large-Component *** 1 8.8537843E-05 -4.4113763E-05 -2.1191562E-05 7.4834012E-06 2 1.1694034E-04 -5.8273639E-05 -2.7993876E-05 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