Lu [Xe]6s(2)4f(14)5d(1) 26s24/21p18/18d14/14f Nucleus Model : Gaussian Charge Distribution Nuclear Charge = 71.0 Atomic Mass = 175.0 Parameter Alpha = 1.526220E+08 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 = -1.457253174962200E+04 Mass Energy = -1.456948174092441E+04 Kinetic Energy = 3.080533811009364E+04 Potential Energy = -3.080838811879124E+04 SINGLE-FAMILY EXPONENT BASIS SET Exponent S+ P- P+ D- D+ F- F+ 6.4738961133E+07 o 1.6008639509E+07 o o 4.5781908998E+06 o o 1.4165564371E+06 o o 4.7323599896E+05 o o o 1.6826283952E+05 o o o 6.3272220151E+04 o o o 2.5020424445E+04 o o o o o 1.0358239652E+04 o o o o o 4.4708623842E+03 o o o o o 2.0052500582E+03 o o o o o o o 9.3258482981E+02 o o o o o o o 4.4779242054E+02 o o o o o o o 2.2188229247E+02 o o o o o o o 1.1319121866E+02 o o o o o o o 5.8685508169E+01 o o o o o o o 3.0986708332E+01 o o o o o o o 1.6542970706E+01 o o o o o o o 8.6839571852E+00 o o o o o o o 4.4414141577E+00 o o o o o o o 2.1960922148E+00 o o o o o o o 1.0318023651E+00 o o o o o o o 4.6047447881E-01 o o o o o o o 1.8642911120E-01 o o o o o o o 6.3952025351E-02 o o o o o 2.4988198313E-02 o NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 6.4738961133E+07 1.0000000000E+00 1.0000000000E+00 2 1.6008639509E+07 1.0000000000E+00 1.0000000000E+00 3 4.5781908998E+06 1.0000000000E+00 1.0000000000E+00 4 1.4165564371E+06 1.0000000000E+00 1.0000000000E+00 5 4.7323599896E+05 1.0000000000E+00 1.0000000000E+00 6 1.6826283952E+05 1.0000000000E+00 1.0000000000E+00 7 6.3272220151E+04 1.0000000000E+00 1.0000000000E+00 8 2.5020424445E+04 1.0000000000E+00 1.0000000000E+00 9 1.0358239652E+04 1.0000000000E+00 1.0000000000E+00 10 4.4708623842E+03 1.0000000000E+00 1.0000000000E+00 11 2.0052500582E+03 1.0000000000E+00 1.0000000000E+00 12 9.3258482981E+02 1.0000000000E+00 1.0000000000E+00 13 4.4779242054E+02 1.0000000000E+00 1.0000000000E+00 14 2.2188229247E+02 1.0000000000E+00 1.0000000000E+00 15 1.1319121866E+02 1.0000000000E+00 1.0000000000E+00 16 5.8685508169E+01 1.0000000000E+00 1.0000000000E+00 17 3.0986708332E+01 1.0000000000E+00 1.0000000000E+00 18 1.6542970706E+01 1.0000000000E+00 1.0000000000E+00 19 8.6839571852E+00 1.0000000000E+00 1.0000000000E+00 20 4.4414141577E+00 1.0000000000E+00 1.0000000000E+00 21 2.1960922148E+00 1.0000000000E+00 1.0000000000E+00 22 1.0318023651E+00 1.0000000000E+00 1.0000000000E+00 23 4.6047447881E-01 1.0000000000E+00 1.0000000000E+00 24 1.8642911120E-01 1.0000000000E+00 1.0000000000E+00 25 6.3952025351E-02 1.0000000000E+00 1.0000000000E+00 26 2.4988198313E-02 1.0000000000E+00 1.0000000000E+00 P- 1 1.6008639509E+07 1.0000000000E+00 1.0000000000E+00 2 4.5781908998E+06 1.0000000000E+00 1.0000000000E+00 3 1.4165564371E+06 1.0000000000E+00 1.0000000000E+00 4 4.7323599896E+05 1.0000000000E+00 1.0000000000E+00 5 1.6826283952E+05 1.0000000000E+00 1.0000000000E+00 6 6.3272220151E+04 1.0000000000E+00 1.0000000000E+00 7 2.5020424445E+04 1.0000000000E+00 1.0000000000E+00 8 1.0358239652E+04 1.0000000000E+00 1.0000000000E+00 9 4.4708623842E+03 1.0000000000E+00 1.0000000000E+00 10 2.0052500582E+03 1.0000000000E+00 1.0000000000E+00 11 9.3258482981E+02 1.0000000000E+00 1.0000000000E+00 12 4.4779242054E+02 1.0000000000E+00 1.0000000000E+00 13 2.2188229247E+02 1.0000000000E+00 1.0000000000E+00 14 1.1319121866E+02 1.0000000000E+00 1.0000000000E+00 15 5.8685508169E+01 1.0000000000E+00 1.0000000000E+00 16 3.0986708332E+01 1.0000000000E+00 1.0000000000E+00 17 1.6542970706E+01 1.0000000000E+00 1.0000000000E+00 18 8.6839571852E+00 1.0000000000E+00 1.0000000000E+00 19 4.4414141577E+00 1.0000000000E+00 1.0000000000E+00 20 2.1960922148E+00 1.0000000000E+00 1.0000000000E+00 21 1.0318023651E+00 1.0000000000E+00 1.0000000000E+00 22 4.6047447881E-01 1.0000000000E+00 1.0000000000E+00 23 1.8642911120E-01 1.0000000000E+00 1.0000000000E+00 24 6.3952025351E-02 1.0000000000E+00 1.0000000000E+00 P+ 1 4.7323599896E+05 1.0000000000E+00 1.0000000000E+00 2 1.6826283952E+05 1.0000000000E+00 1.0000000000E+00 3 6.3272220151E+04 1.0000000000E+00 1.0000000000E+00 4 2.5020424445E+04 1.0000000000E+00 1.0000000000E+00 5 1.0358239652E+04 1.0000000000E+00 1.0000000000E+00 6 4.4708623842E+03 1.0000000000E+00 1.0000000000E+00 7 2.0052500582E+03 1.0000000000E+00 1.0000000000E+00 8 9.3258482981E+02 1.0000000000E+00 1.0000000000E+00 9 4.4779242054E+02 1.0000000000E+00 1.0000000000E+00 10 2.2188229247E+02 1.0000000000E+00 1.0000000000E+00 11 1.1319121866E+02 1.0000000000E+00 1.0000000000E+00 12 5.8685508169E+01 1.0000000000E+00 1.0000000000E+00 13 3.0986708332E+01 1.0000000000E+00 1.0000000000E+00 14 1.6542970706E+01 1.0000000000E+00 1.0000000000E+00 15 8.6839571852E+00 1.0000000000E+00 1.0000000000E+00 16 4.4414141577E+00 1.0000000000E+00 1.0000000000E+00 17 2.1960922148E+00 1.0000000000E+00 1.0000000000E+00 18 1.0318023651E+00 1.0000000000E+00 1.0000000000E+00 19 4.6047447881E-01 1.0000000000E+00 1.0000000000E+00 20 1.8642911120E-01 1.0000000000E+00 1.0000000000E+00 21 6.3952025351E-02 1.0000000000E+00 1.0000000000E+00 D- 1 2.5020424445E+04 1.0000000000E+00 1.0000000000E+00 2 1.0358239652E+04 1.0000000000E+00 1.0000000000E+00 3 4.4708623842E+03 1.0000000000E+00 1.0000000000E+00 4 2.0052500582E+03 1.0000000000E+00 1.0000000000E+00 5 9.3258482981E+02 1.0000000000E+00 1.0000000000E+00 6 4.4779242054E+02 1.0000000000E+00 1.0000000000E+00 7 2.2188229247E+02 1.0000000000E+00 1.0000000000E+00 8 1.1319121866E+02 1.0000000000E+00 1.0000000000E+00 9 5.8685508169E+01 1.0000000000E+00 1.0000000000E+00 10 3.0986708332E+01 1.0000000000E+00 1.0000000000E+00 11 1.6542970706E+01 1.0000000000E+00 1.0000000000E+00 12 8.6839571852E+00 1.0000000000E+00 1.0000000000E+00 13 4.4414141577E+00 1.0000000000E+00 1.0000000000E+00 14 2.1960922148E+00 1.0000000000E+00 1.0000000000E+00 15 1.0318023651E+00 1.0000000000E+00 1.0000000000E+00 16 4.6047447881E-01 1.0000000000E+00 1.0000000000E+00 17 1.8642911120E-01 1.0000000000E+00 1.0000000000E+00 18 6.3952025351E-02 1.0000000000E+00 1.0000000000E+00 D+ 1 2.5020424445E+04 1.0000000000E+00 1.0000000000E+00 2 1.0358239652E+04 1.0000000000E+00 1.0000000000E+00 3 4.4708623842E+03 1.0000000000E+00 1.0000000000E+00 4 2.0052500582E+03 1.0000000000E+00 1.0000000000E+00 5 9.3258482981E+02 1.0000000000E+00 1.0000000000E+00 6 4.4779242054E+02 1.0000000000E+00 1.0000000000E+00 7 2.2188229247E+02 1.0000000000E+00 1.0000000000E+00 8 1.1319121866E+02 1.0000000000E+00 1.0000000000E+00 9 5.8685508169E+01 1.0000000000E+00 1.0000000000E+00 10 3.0986708332E+01 1.0000000000E+00 1.0000000000E+00 11 1.6542970706E+01 1.0000000000E+00 1.0000000000E+00 12 8.6839571852E+00 1.0000000000E+00 1.0000000000E+00 13 4.4414141577E+00 1.0000000000E+00 1.0000000000E+00 14 2.1960922148E+00 1.0000000000E+00 1.0000000000E+00 15 1.0318023651E+00 1.0000000000E+00 1.0000000000E+00 16 4.6047447881E-01 1.0000000000E+00 1.0000000000E+00 17 1.8642911120E-01 1.0000000000E+00 1.0000000000E+00 18 6.3952025351E-02 1.0000000000E+00 1.0000000000E+00 F- 1 2.0052500582E+03 1.0000000000E+00 1.0000000000E+00 2 9.3258482981E+02 1.0000000000E+00 1.0000000000E+00 3 4.4779242054E+02 1.0000000000E+00 1.0000000000E+00 4 2.2188229247E+02 1.0000000000E+00 1.0000000000E+00 5 1.1319121866E+02 1.0000000000E+00 1.0000000000E+00 6 5.8685508169E+01 1.0000000000E+00 1.0000000000E+00 7 3.0986708332E+01 1.0000000000E+00 1.0000000000E+00 8 1.6542970706E+01 1.0000000000E+00 1.0000000000E+00 9 8.6839571852E+00 1.0000000000E+00 1.0000000000E+00 10 4.4414141577E+00 1.0000000000E+00 1.0000000000E+00 11 2.1960922148E+00 1.0000000000E+00 1.0000000000E+00 12 1.0318023651E+00 1.0000000000E+00 1.0000000000E+00 13 4.6047447881E-01 1.0000000000E+00 1.0000000000E+00 14 1.8642911120E-01 1.0000000000E+00 1.0000000000E+00 F+ 1 2.0052500582E+03 1.0000000000E+00 1.0000000000E+00 2 9.3258482981E+02 1.0000000000E+00 1.0000000000E+00 3 4.4779242054E+02 1.0000000000E+00 1.0000000000E+00 4 2.2188229247E+02 1.0000000000E+00 1.0000000000E+00 5 1.1319121866E+02 1.0000000000E+00 1.0000000000E+00 6 5.8685508169E+01 1.0000000000E+00 1.0000000000E+00 7 3.0986708332E+01 1.0000000000E+00 1.0000000000E+00 8 1.6542970706E+01 1.0000000000E+00 1.0000000000E+00 9 8.6839571852E+00 1.0000000000E+00 1.0000000000E+00 10 4.4414141577E+00 1.0000000000E+00 1.0000000000E+00 11 2.1960922148E+00 1.0000000000E+00 1.0000000000E+00 12 1.0318023651E+00 1.0000000000E+00 1.0000000000E+00 13 4.6047447881E-01 1.0000000000E+00 1.0000000000E+00 14 1.8642911120E-01 1.0000000000E+00 1.0000000000E+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ -2.3413052E+03 -4.0332840E+02 -9.3518780E+01 -1.9693626E+01 -2.7008703E+00 -2.2204289E-01 ------------ ------------ ------------ ------------ ------------ ------------ *** Large-Component *** 1 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3.1829791E-03 6.2313116E-01 4.4559968E-01 24 -9.1710932E-06 2.4094996E-05 1.6738447E-04 -8.8100376E-04 4.0928130E-02 -7.3712547E-02 25 3.4067566E-06 -8.9092427E-06 -6.3893862E-05 3.3190523E-04 1.4207885E-03 -8.1509260E-01 26 -1.0606831E-06 2.7745845E-06 1.9986591E-05 -1.0252428E-04 -5.8455630E-04 -3.0855910E-01 *** Small-Component *** 27 1.4828751E-04 -5.5402203E-05 2.6139381E-05 -1.2725244E-05 4.9479668E-06 1.2878147E-06 28 5.7462338E-04 -2.1470260E-04 1.0128310E-04 -4.9282408E-05 1.9153306E-05 4.9803206E-06 29 1.3594692E-03 -5.0823743E-04 2.3981659E-04 -1.1675102E-04 4.5396658E-05 1.1815476E-05 30 2.9054319E-03 -1.0870392E-03 5.1289658E-04 -2.4956279E-04 9.6986318E-05 2.5215814E-05 31 5.7560036E-03 -2.1572321E-03 1.0183529E-03 -4.9585670E-04 1.9282440E-04 5.0194501E-05 32 1.0879895E-02 -4.0905756E-03 1.9315596E-03 -9.3993710E-04 3.6526377E-04 9.4948765E-05 33 1.9552883E-02 -7.4026616E-03 3.5006552E-03 -1.7054416E-03 6.6333586E-04 1.7271662E-04 34 3.3243958E-02 -1.2768663E-02 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6.8085657E-03 -4.2699617E-03 -1.0530516E-03 46 -2.9515721E-06 6.4015103E-06 9.7603420E-05 1.2457241E-02 -1.0357537E-02 -3.1519673E-03 47 1.0854888E-06 -2.6812050E-06 -1.2837067E-05 2.3911146E-03 -2.6909875E-03 -6.7802317E-04 48 -3.5313202E-07 8.7205645E-07 5.5404984E-06 4.1014755E-06 4.9281624E-03 1.6246859E-03 49 1.0075530E-07 -2.2517904E-07 -2.0073090E-06 1.3689457E-05 2.6723779E-03 1.9109175E-03 50 -2.3953639E-08 5.2609727E-08 4.8500722E-07 -2.4181801E-06 1.1169205E-04 -2.0112557E-04 51 4.7486171E-09 -9.0310348E-09 -1.1285916E-07 5.3569513E-07 2.2686794E-06 -1.3026592E-03 52 -7.6698815E-10 9.6133273E-10 2.3617549E-08 -1.0418183E-07 -5.8329001E-07 -3.0825005E-04 2P- 3P- 4P- 5P- -3.8406526E+02 -8.5026339E+01 -1.6192652E+01 -1.6250067E+00 ------------ ------------ ------------ ------------ *** Large-Component *** 1 6.5480620E-05 -3.2625365E-05 -1.5672763E-05 5.5345406E-06 2 1.0618159E-04 -5.2909823E-05 -2.5416773E-05 8.9751094E-06 3 2.7654228E-04 -1.3782138E-04 -6.6212541E-05 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