***************************************************************************************** Lu [Xe]6s(2)4f(14)5d(1) TW-Mod set18 (44s44p36d32f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 71.0 Atomic Mass = 175.0 Nuclear Radius = 1.279857E-04 Speed of Light = 137.0359955 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 = -1.45725183742662E+04 Mass Energy = -1.45694423175679E+04 Kinetic Energy = 3.08051912263509E+04 Potential Energy = -3.08082672830492E+04 NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 2.4700000E+08 1.0000000E+00 1.0000000E+00 2 1.3984373E+08 1.0000000E+00 1.0000000E+00 3 7.9175181E+07 1.0000000E+00 1.0000000E+00 4 4.4826530E+07 1.0000000E+00 1.0000000E+00 5 2.5379390E+07 1.0000000E+00 1.0000000E+00 6 1.4369023E+07 1.0000000E+00 1.0000000E+00 7 8.1352946E+06 1.0000000E+00 1.0000000E+00 8 4.6059513E+06 1.0000000E+00 1.0000000E+00 9 2.6077466E+06 1.0000000E+00 1.0000000E+00 10 1.4764252E+06 1.0000000E+00 1.0000000E+00 11 8.3590612E+05 1.0000000E+00 1.0000000E+00 12 4.7326410E+05 1.0000000E+00 1.0000000E+00 13 2.6794744E+05 1.0000000E+00 1.0000000E+00 14 1.5170352E+05 1.0000000E+00 1.0000000E+00 15 8.5889827E+04 1.0000000E+00 1.0000000E+00 16 4.8628154E+04 1.0000000E+00 1.0000000E+00 17 2.7531751E+04 1.0000000E+00 1.0000000E+00 18 1.5587623E+04 1.0000000E+00 1.0000000E+00 19 8.8252283E+03 1.0000000E+00 1.0000000E+00 20 4.9965703E+03 1.0000000E+00 1.0000000E+00 21 2.8289030E+03 1.0000000E+00 1.0000000E+00 22 1.6016371E+03 1.0000000E+00 1.0000000E+00 23 9.0679719E+02 1.0000000E+00 1.0000000E+00 24 5.1340042E+02 1.0000000E+00 1.0000000E+00 25 2.9067138E+02 1.0000000E+00 1.0000000E+00 26 1.6456911E+02 1.0000000E+00 1.0000000E+00 27 9.3173924E+01 1.0000000E+00 1.0000000E+00 28 5.2752184E+01 1.0000000E+00 1.0000000E+00 29 2.9866649E+01 1.0000000E+00 1.0000000E+00 30 1.6909570E+01 1.0000000E+00 1.0000000E+00 31 9.5736734E+00 1.0000000E+00 1.0000000E+00 32 5.4203167E+00 1.0000000E+00 1.0000000E+00 33 3.0688151E+00 1.0000000E+00 1.0000000E+00 34 1.7374678E+00 1.0000000E+00 1.0000000E+00 35 9.8370036E-01 1.0000000E+00 1.0000000E+00 36 5.5694061E-01 1.0000000E+00 1.0000000E+00 37 3.1532248E-01 1.0000000E+00 1.0000000E+00 38 1.7852580E-01 1.0000000E+00 1.0000000E+00 39 1.0107577E-01 1.0000000E+00 1.0000000E+00 40 5.7225962E-02 1.0000000E+00 1.0000000E+00 41 3.2399564E-02 1.0000000E+00 1.0000000E+00 42 1.8343627E-02 1.0000000E+00 1.0000000E+00 43 1.0385592E-02 1.0000000E+00 1.0000000E+00 44 5.8800000E-03 1.0000000E+00 1.0000000E+00 P- 1 2.4950000E+08 1.0000000E+00 1.0000000E+00 2 1.3985048E+08 1.0000000E+00 1.0000000E+00 3 7.8389406E+07 1.0000000E+00 1.0000000E+00 4 4.3939063E+07 1.0000000E+00 1.0000000E+00 5 2.4628854E+07 1.0000000E+00 1.0000000E+00 6 1.3805038E+07 1.0000000E+00 1.0000000E+00 7 7.7380410E+06 1.0000000E+00 1.0000000E+00 8 4.3373497E+06 1.0000000E+00 1.0000000E+00 9 2.4311841E+06 1.0000000E+00 1.0000000E+00 10 1.3627345E+06 1.0000000E+00 1.0000000E+00 11 7.6384401E+05 1.0000000E+00 1.0000000E+00 12 4.2815211E+05 1.0000000E+00 1.0000000E+00 13 2.3998909E+05 1.0000000E+00 1.0000000E+00 14 1.3451940E+05 1.0000000E+00 1.0000000E+00 15 7.5401213E+04 1.0000000E+00 1.0000000E+00 16 4.2264112E+04 1.0000000E+00 1.0000000E+00 17 2.3690005E+04 1.0000000E+00 1.0000000E+00 18 1.3278792E+04 1.0000000E+00 1.0000000E+00 19 7.4430679E+03 1.0000000E+00 1.0000000E+00 20 4.1720105E+03 1.0000000E+00 1.0000000E+00 21 2.3385077E+03 1.0000000E+00 1.0000000E+00 22 1.3107873E+03 1.0000000E+00 1.0000000E+00 23 7.3472638E+02 1.0000000E+00 1.0000000E+00 24 4.1183101E+02 1.0000000E+00 1.0000000E+00 25 2.3084074E+02 1.0000000E+00 1.0000000E+00 26 1.2939154E+02 1.0000000E+00 1.0000000E+00 27 7.2526928E+01 1.0000000E+00 1.0000000E+00 28 4.0653009E+01 1.0000000E+00 1.0000000E+00 29 2.2786945E+01 1.0000000E+00 1.0000000E+00 30 1.2772606E+01 1.0000000E+00 1.0000000E+00 31 7.1593392E+00 1.0000000E+00 1.0000000E+00 32 4.0129740E+00 1.0000000E+00 1.0000000E+00 33 2.2493641E+00 1.0000000E+00 1.0000000E+00 34 1.2608203E+00 1.0000000E+00 1.0000000E+00 35 7.0671871E-01 1.0000000E+00 1.0000000E+00 36 3.9613207E-01 1.0000000E+00 1.0000000E+00 37 2.2204112E-01 1.0000000E+00 1.0000000E+00 38 1.2445915E-01 1.0000000E+00 1.0000000E+00 39 6.9762212E-02 1.0000000E+00 1.0000000E+00 40 3.9103322E-02 1.0000000E+00 1.0000000E+00 41 2.1918310E-02 1.0000000E+00 1.0000000E+00 42 1.2285716E-02 1.0000000E+00 1.0000000E+00 43 6.8864261E-03 1.0000000E+00 1.0000000E+00 44 3.8600000E-03 1.0000000E+00 1.0000000E+00 P+ 1 2.0100000E+07 1.0000000E+00 1.0000000E+00 2 1.1922144E+07 1.0000000E+00 1.0000000E+00 3 7.0715183E+06 1.0000000E+00 1.0000000E+00 4 4.1944110E+06 1.0000000E+00 1.0000000E+00 5 2.4878792E+06 1.0000000E+00 1.0000000E+00 6 1.4756644E+06 1.0000000E+00 1.0000000E+00 7 8.7527777E+05 1.0000000E+00 1.0000000E+00 8 5.1916357E+05 1.0000000E+00 1.0000000E+00 9 3.0793745E+05 1.0000000E+00 1.0000000E+00 10 1.8265048E+05 1.0000000E+00 1.0000000E+00 11 1.0833758E+05 1.0000000E+00 1.0000000E+00 12 6.4259514E+04 1.0000000E+00 1.0000000E+00 13 3.8114984E+04 1.0000000E+00 1.0000000E+00 14 2.2607579E+04 1.0000000E+00 1.0000000E+00 15 1.3409493E+04 1.0000000E+00 1.0000000E+00 16 7.9537267E+03 1.0000000E+00 1.0000000E+00 17 4.7176853E+03 1.0000000E+00 1.0000000E+00 18 2.7982549E+03 1.0000000E+00 1.0000000E+00 19 1.6597611E+03 1.0000000E+00 1.0000000E+00 20 9.8447319E+02 1.0000000E+00 1.0000000E+00 21 5.8393190E+02 1.0000000E+00 1.0000000E+00 22 3.4635424E+02 1.0000000E+00 1.0000000E+00 23 2.0543707E+02 1.0000000E+00 1.0000000E+00 24 1.2185325E+02 1.0000000E+00 1.0000000E+00 25 7.2276219E+01 1.0000000E+00 1.0000000E+00 26 4.2870025E+01 1.0000000E+00 1.0000000E+00 27 2.5427991E+01 1.0000000E+00 1.0000000E+00 28 1.5082396E+01 1.0000000E+00 1.0000000E+00 29 8.9459951E+00 1.0000000E+00 1.0000000E+00 30 5.3062409E+00 1.0000000E+00 1.0000000E+00 31 3.1473517E+00 1.0000000E+00 1.0000000E+00 32 1.8668249E+00 1.0000000E+00 1.0000000E+00 33 1.1072913E+00 1.0000000E+00 1.0000000E+00 34 6.5678041E-01 1.0000000E+00 1.0000000E+00 35 3.8956371E-01 1.0000000E+00 1.0000000E+00 36 2.3106640E-01 1.0000000E+00 1.0000000E+00 37 1.3705507E-01 1.0000000E+00 1.0000000E+00 38 8.1293050E-02 1.0000000E+00 1.0000000E+00 39 4.8218281E-02 1.0000000E+00 1.0000000E+00 40 2.8600263E-02 1.0000000E+00 1.0000000E+00 41 1.6964003E-02 1.0000000E+00 1.0000000E+00 42 1.0062054E-02 1.0000000E+00 1.0000000E+00 43 5.9682218E-03 1.0000000E+00 1.0000000E+00 44 3.5400000E-03 1.0000000E+00 1.0000000E+00 D- 1 8.2000000E+05 1.0000000E+00 1.0000000E+00 2 4.7626832E+05 1.0000000E+00 1.0000000E+00 3 2.7662380E+05 1.0000000E+00 1.0000000E+00 4 1.6066726E+05 1.0000000E+00 1.0000000E+00 5 9.3317959E+04 1.0000000E+00 1.0000000E+00 6 5.4200473E+04 1.0000000E+00 1.0000000E+00 7 3.1480449E+04 1.0000000E+00 1.0000000E+00 8 1.8284318E+04 1.0000000E+00 1.0000000E+00 9 1.0619807E+04 1.0000000E+00 1.0000000E+00 10 6.1681434E+03 1.0000000E+00 1.0000000E+00 11 3.5825504E+03 1.0000000E+00 1.0000000E+00 12 2.0807991E+03 1.0000000E+00 1.0000000E+00 13 1.2085594E+03 1.0000000E+00 1.0000000E+00 14 7.0194945E+02 1.0000000E+00 1.0000000E+00 15 4.0770279E+02 1.0000000E+00 1.0000000E+00 16 2.3679991E+02 1.0000000E+00 1.0000000E+00 17 1.3753695E+02 1.0000000E+00 1.0000000E+00 18 7.9883525E+01 1.0000000E+00 1.0000000E+00 19 4.6397552E+01 1.0000000E+00 1.0000000E+00 20 2.6948395E+01 1.0000000E+00 1.0000000E+00 21 1.5652033E+01 1.0000000E+00 1.0000000E+00 22 9.0909360E+00 1.0000000E+00 1.0000000E+00 23 5.2801523E+00 1.0000000E+00 1.0000000E+00 24 3.0667918E+00 1.0000000E+00 1.0000000E+00 25 1.7812388E+00 1.0000000E+00 1.0000000E+00 26 1.0345702E+00 1.0000000E+00 1.0000000E+00 27 6.0089395E-01 1.0000000E+00 1.0000000E+00 28 3.4900823E-01 1.0000000E+00 1.0000000E+00 29 2.0270923E-01 1.0000000E+00 1.0000000E+00 30 1.1773657E-01 1.0000000E+00 1.0000000E+00 31 6.8383167E-02 1.0000000E+00 1.0000000E+00 32 3.9717971E-02 1.0000000E+00 1.0000000E+00 33 2.3068794E-02 1.0000000E+00 1.0000000E+00 34 1.3398703E-02 1.0000000E+00 1.0000000E+00 35 7.7821678E-03 1.0000000E+00 1.0000000E+00 36 4.5200000E-03 1.0000000E+00 1.0000000E+00 D+ 1 1.6500000E+05 1.0000000E+00 1.0000000E+00 2 9.9977070E+04 1.0000000E+00 1.0000000E+00 3 6.0578269E+04 1.0000000E+00 1.0000000E+00 4 3.6705684E+04 1.0000000E+00 1.0000000E+00 5 2.2240768E+04 1.0000000E+00 1.0000000E+00 6 1.3476162E+04 1.0000000E+00 1.0000000E+00 7 8.1654983E+03 1.0000000E+00 1.0000000E+00 8 4.9476521E+03 1.0000000E+00 1.0000000E+00 9 2.9978894E+03 1.0000000E+00 1.0000000E+00 10 1.8164861E+03 1.0000000E+00 1.0000000E+00 11 1.1006482E+03 1.0000000E+00 1.0000000E+00 12 6.6690656E+02 1.0000000E+00 1.0000000E+00 13 4.0409311E+02 1.0000000E+00 1.0000000E+00 14 2.4484876E+02 1.0000000E+00 1.0000000E+00 15 1.4835916E+02 1.0000000E+00 1.0000000E+00 16 8.9894024E+01 1.0000000E+00 1.0000000E+00 17 5.4468734E+01 1.0000000E+00 1.0000000E+00 18 3.3003784E+01 1.0000000E+00 1.0000000E+00 19 1.9997707E+01 1.0000000E+00 1.0000000E+00 20 1.2117043E+01 1.0000000E+00 1.0000000E+00 21 7.3419786E+00 1.0000000E+00 1.0000000E+00 22 4.4486637E+00 1.0000000E+00 1.0000000E+00 23 2.6955416E+00 1.0000000E+00 1.0000000E+00 24 1.6332869E+00 1.0000000E+00 1.0000000E+00 25 9.8964389E-01 1.0000000E+00 1.0000000E+00 26 5.9964664E-01 1.0000000E+00 1.0000000E+00 27 3.6333887E-01 1.0000000E+00 1.0000000E+00 28 2.2015488E-01 1.0000000E+00 1.0000000E+00 29 1.3339661E-01 1.0000000E+00 1.0000000E+00 30 8.0827890E-02 1.0000000E+00 1.0000000E+00 31 4.8975367E-02 1.0000000E+00 1.0000000E+00 32 2.9675234E-02 1.0000000E+00 1.0000000E+00 33 1.7980866E-02 1.0000000E+00 1.0000000E+00 34 1.0894996E-02 1.0000000E+00 1.0000000E+00 35 6.6015138E-03 1.0000000E+00 1.0000000E+00 36 4.0000000E-03 1.0000000E+00 1.0000000E+00 F- 1 9.8000000E+03 1.0000000E+00 1.0000000E+00 2 6.3777470E+03 1.0000000E+00 1.0000000E+00 3 4.1505772E+03 1.0000000E+00 1.0000000E+00 4 2.7011562E+03 1.0000000E+00 1.0000000E+00 5 1.7578868E+03 1.0000000E+00 1.0000000E+00 6 1.1440160E+03 1.0000000E+00 1.0000000E+00 7 7.4451478E+02 1.0000000E+00 1.0000000E+00 8 4.8452315E+02 1.0000000E+00 1.0000000E+00 9 3.1532307E+02 1.0000000E+00 1.0000000E+00 10 2.0520926E+02 1.0000000E+00 1.0000000E+00 11 1.3354824E+02 1.0000000E+00 1.0000000E+00 12 8.6911924E+01 1.0000000E+00 1.0000000E+00 13 5.6561455E+01 1.0000000E+00 1.0000000E+00 14 3.6809658E+01 1.0000000E+00 1.0000000E+00 15 2.3955376E+01 1.0000000E+00 1.0000000E+00 16 1.5589931E+01 1.0000000E+00 1.0000000E+00 17 1.0145779E+01 1.0000000E+00 1.0000000E+00 18 6.6027768E+00 1.0000000E+00 1.0000000E+00 19 4.2970244E+00 1.0000000E+00 1.0000000E+00 20 2.7964627E+00 1.0000000E+00 1.0000000E+00 21 1.8199114E+00 1.0000000E+00 1.0000000E+00 22 1.1843810E+00 1.0000000E+00 1.0000000E+00 23 7.7078394E-01 1.0000000E+00 1.0000000E+00 24 5.0161887E-01 1.0000000E+00 1.0000000E+00 25 3.2644880E-01 1.0000000E+00 1.0000000E+00 26 2.1244978E-01 1.0000000E+00 1.0000000E+00 27 1.3826030E-01 1.0000000E+00 1.0000000E+00 28 8.9978489E-02 1.0000000E+00 1.0000000E+00 29 5.8557147E-02 1.0000000E+00 1.0000000E+00 30 3.8108435E-02 1.0000000E+00 1.0000000E+00 31 2.4800608E-02 1.0000000E+00 1.0000000E+00 32 1.6140000E-02 1.0000000E+00 1.0000000E+00 F+ 1 7.7500000E+03 1.0000000E+00 1.0000000E+00 2 5.0688668E+03 1.0000000E+00 1.0000000E+00 3 3.3152788E+03 1.0000000E+00 1.0000000E+00 4 2.1683493E+03 1.0000000E+00 1.0000000E+00 5 1.4182031E+03 1.0000000E+00 1.0000000E+00 6 9.2757194E+02 1.0000000E+00 1.0000000E+00 7 6.0667595E+02 1.0000000E+00 1.0000000E+00 8 3.9679479E+02 1.0000000E+00 1.0000000E+00 9 2.5952257E+02 1.0000000E+00 1.0000000E+00 10 1.6974005E+02 1.0000000E+00 1.0000000E+00 11 1.1101803E+02 1.0000000E+00 1.0000000E+00 12 7.2611043E+01 1.0000000E+00 1.0000000E+00 13 4.7491059E+01 1.0000000E+00 1.0000000E+00 14 3.1061401E+01 1.0000000E+00 1.0000000E+00 15 2.0315626E+01 1.0000000E+00 1.0000000E+00 16 1.3287381E+01 1.0000000E+00 1.0000000E+00 17 8.6905763E+00 1.0000000E+00 1.0000000E+00 18 5.6840482E+00 1.0000000E+00 1.0000000E+00 19 3.7176366E+00 1.0000000E+00 1.0000000E+00 20 2.4315103E+00 1.0000000E+00 1.0000000E+00 21 1.5903228E+00 1.0000000E+00 1.0000000E+00 22 1.0401464E+00 1.0000000E+00 1.0000000E+00 23 6.8030498E-01 1.0000000E+00 1.0000000E+00 24 4.4495166E-01 1.0000000E+00 1.0000000E+00 25 2.9101945E-01 1.0000000E+00 1.0000000E+00 26 1.9034049E-01 1.0000000E+00 1.0000000E+00 27 1.2449169E-01 1.0000000E+00 1.0000000E+00 28 8.1423459E-02 1.0000000E+00 1.0000000E+00 29 5.3254797E-02 1.0000000E+00 1.0000000E+00 30 3.4831158E-02 1.0000000E+00 1.0000000E+00 31 2.2781226E-02 1.0000000E+00 1.0000000E+00 32 1.4900000E-02 1.0000000E+00 1.0000000E+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ -2.3413000E+03 -4.0332839E+02 -9.3519411E+01 -1.9694405E+01 -2.7017065E+00 -2.2249914E-01 ------------ ------------ ------------ ------------ ------------ ------------ *** Large-Component *** 1 -7.0709376E-06 2.6452221E-06 -1.2480366E-06 -6.0697278E-07 2.3582088E-07 6.1398247E-08 2 1.6870070E-05 -6.3058673E-06 2.9744417E-06 1.4455396E-06 -5.6131984E-07 -1.4613283E-07 3 4.0402189E-05 -1.5133143E-05 7.1439528E-06 3.4825897E-06 -1.3554213E-06 -3.5299336E-07 4 4.5319596E-05 -1.6981976E-05 8.0119593E-06 3.8895046E-06 -1.5090324E-06 -3.9280487E-07 5 1.0928428E-04 -4.1000518E-05 1.9361198E-05 9.4419604E-06 -3.6757449E-06 -9.5731495E-07 6 1.3187681E-04 -4.9572659E-05 2.3400285E-05 1.1363162E-05 -4.4092918E-06 -1.1477754E-06 7 2.4590360E-04 -9.2556760E-05 4.3730906E-05 2.1333941E-05 -8.3069505E-06 -2.1635390E-06 8 3.3673901E-04 -1.2713323E-04 6.0053923E-05 2.9168972E-05 -1.1319577E-05 -2.9466153E-06 9 5.5976351E-04 -2.1183386E-04 1.0017444E-04 4.8889386E-05 -1.9040189E-05 -4.9591598E-06 10 8.2599929E-04 -3.1391901E-04 1.4843738E-04 7.2108029E-05 -2.7982207E-05 -7.2840346E-06 11 1.3289489E-03 -5.0706772E-04 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-6.6917000E-05 69 2.7328159E-09 -3.2166823E-08 -9.6672837E-06 70 -1.2706527E-09 1.4296077E-08 -3.7896162E-07 71 4.6460350E-10 -4.8150298E-09 -3.4950743E-09 72 -9.9656245E-11 9.2520619E-10 2.3742057E-10 4F- -8.5533457E-01 ------------ *** Large-Component *** 1 1.2190878E-06 2 -1.3403212E-06 3 4.9417841E-06 4 7.8158362E-07 5 1.6802033E-05 6 2.9829008E-05 7 1.0007362E-04 8 2.6129563E-04 9 7.2425523E-04 10 1.9018291E-03 11 4.9108326E-03 12 1.1790669E-02 13 2.5229631E-02 14 4.9069704E-02 15 8.7405532E-02 16 1.3370632E-01 17 1.7244703E-01 18 1.9335405E-01 19 1.9287635E-01 20 1.7256848E-01 21 1.3968950E-01 22 1.0311591E-01 23 6.8742701E-02 24 4.0032932E-02 25 1.9456554E-02 26 7.4938656E-03 27 2.1348286E-03 28 4.2580691E-04 29 6.6679624E-05 30 1.1039778E-05 31 1.3041990E-06 32 1.1575536E-07 *** Small-Component *** 33 3.4848496E-07 34 -1.1447566E-07 35 1.1760538E-06 36 1.2257686E-06 37 4.5729097E-06 38 9.7923675E-06 39 2.4727271E-05 40 5.7482026E-05 41 1.3084731E-04 42 2.8559754E-04 43 6.0287578E-04 44 1.1812440E-03 45 2.0528544E-03 46 3.2354373E-03 47 4.6611421E-03 48 5.7622937E-03 49 6.0017075E-03 50 5.4322877E-03 51 4.3730300E-03 52 3.1571375E-03 53 2.0618920E-03 54 1.2280009E-03 55 6.6042097E-04 56 3.1028518E-04 57 1.2163487E-04 58 3.7796043E-05 59 8.6758497E-06 60 1.3961962E-06 61 1.7357040E-07 62 2.2674447E-08 63 2.2337217E-09 64 -4.5861722E-10 4F+ -7.9083425E-01 ------------ *** Large-Component *** 1 5.1730747E-07 2 -2.3040716E-07 3 2.6900233E-06 4 3.3783670E-06 5 1.5799523E-05 6 4.1514172E-05 7 1.2829383E-04 8 3.6216565E-04 9 9.9775263E-04 10 2.6449881E-03 11 6.7025627E-03 12 1.5450984E-02 13 3.1727876E-02 14 5.9911841E-02 15 1.0115201E-01 16 1.4491334E-01 17 1.7766880E-01 18 1.9221297E-01 19 1.8616411E-01 20 1.6254238E-01 21 1.2942492E-01 22 9.4600627E-02 23 6.2595080E-02 24 3.6189530E-02 25 1.7516582E-02 26 6.7443255E-03 27 1.9296553E-03 28 3.8546288E-04 29 6.1258922E-05 30 9.3065361E-06 31 1.3022212E-06 32 4.4576662E-08 *** Small-Component *** 33 3.8130173E-07 34 -9.4675099E-08 35 1.3886794E-06 36 1.6588730E-06 37 5.8946933E-06 38 1.3132193E-05 39 3.2988020E-05 40 7.6532293E-05 41 1.7186271E-04 42 3.7130302E-04 43 7.6495932E-04 44 1.4314350E-03 45 2.3826383E-03 46 3.6449881E-03 47 4.9829333E-03 48 5.7772270E-03 49 5.7303935E-03 50 5.0148293E-03 51 3.9285141E-03 52 2.7741753E-03 53 1.7865013E-03 54 1.0560732E-03 55 5.6512959E-04 56 2.6424210E-04 57 1.0343530E-04 58 3.2208960E-05 59 7.4521932E-06 60 1.2043282E-06 61 1.5452434E-07 62 1.9132359E-08 63 2.1006116E-09 64 7.1853625E-11 RADIAL MOMENTS Sym Orb

S+ 1 1.59478E+04 8.21830E+01 1.93188E-02 5.12075E-04 1.72714E-05 7.07853E-07 2 2.12239E+03 1.98988E+01 8.11813E-02 7.85166E-03 8.65858E-04 1.07556E-04 3 4.72792E+02 7.31217E+00 2.11597E-01 5.13293E-02 1.37044E-02 3.99110E-03 4 1.13259E+02 3.03356E+00 4.78519E-01 2.58579E-01 1.52432E-01 9.72726E-02 5 1.75572E+01 1.11196E+00 1.19242E+00 1.60132E+00 2.36960E+00 3.84622E+00 6 1.25395E+00 3.19819E-01 3.90246E+00 1.74379E+01 8.79650E+01 4.97850E+02 P- 1 6.68590E+02 1.98245E+01 6.74856E-02 5.65519E-03 5.65531E-04 6.58298E-05 2 1.51029E+02 7.21383E+00 2.01798E-01 4.74410E-02 1.24066E-02 3.57328E-03 3 3.54291E+01 2.91990E+00 4.86587E-01 2.69608E-01 1.64082E-01 1.08885E-01 4 4.80072E+00 9.84994E-01 1.33369E+00 2.02457E+00 3.43279E+00 6.48269E+00 P+ 1 3.92037E+02 1.69490E+01 7.50566E-02 6.85928E-03 7.40714E-04 9.24762E-05 2 9.00470E+01 6.47901E+00 2.15800E-01 5.40554E-02 1.50395E-02 4.60152E-03 3 2.13794E+01 2.67790E+00 5.17423E-01 3.04687E-01 1.97140E-01 1.39159E-01 4 2.84069E+00 8.98175E-01 1.44356E+00 2.37542E+00 4.37881E+00 9.02210E+00 D- 1 5.04900E+01 6.34985E+00 1.89865E-01 4.23735E-02 1.09136E-02 3.19918E-03 2 1.09143E+01 2.44992E+00 5.42575E-01 3.41975E-01 2.42283E-01 1.91759E-01 3 5.57576E-01 4.96099E-01 2.69441E+00 9.04369E+00 3.70888E+01 1.82229E+02 D+ 1 4.71154E+01 6.17291E+00 1.94204E-01 4.42019E-02 1.15907E-02 3.45568E-03 2 1.01497E+01 2.38753E+00 5.54010E-01 3.56394E-01 2.57782E-01 2.08370E-01 3 5.06502E-01 4.79163E-01 2.77918E+00 9.60513E+00 4.04877E+01 2.04116E+02 F- 1 4.52414E+00 1.86584E+00 6.94191E-01 6.22612E-01 7.16622E-01 1.04439E+00 F+ 1 4.37960E+00 1.83480E+00 7.08060E-01 6.50560E-01 7.70937E-01 1.16242E+00 ***************************************************************************************** ***************************************************************************************** Hf [Xe]6s(2)4f(14)5d(2) TW-Mod set18 (44s44p36d32f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 72.0 Atomic Mass = 180.0 Nuclear Radius = 1.290620E-04 Speed of Light = 137.0359955 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 0.13333333 0.0 0.0 0.0 2.0 0.0 0.0 0.0 2 0.53333333 0.0 0.0 0.0 1.0 1.0 0.0 0.0 3 0.33333333 0.0 0.0 0.0 0.0 2.0 0.0 0.0 ENERGIES Total Energy = -1.50887695544224E+04 Mass Energy = -1.50853382057712E+04 Kinetic Energy = 3.19536129001126E+04 Potential Energy = -3.19570442487638E+04 NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 2.4700000E+08 1.0000000E+00 1.0000000E+00 2 1.3984373E+08 1.0000000E+00 1.0000000E+00 3 7.9175181E+07 1.0000000E+00 1.0000000E+00 4 4.4826530E+07 1.0000000E+00 1.0000000E+00 5 2.5379390E+07 1.0000000E+00 1.0000000E+00 6 1.4369023E+07 1.0000000E+00 1.0000000E+00 7 8.1352946E+06 1.0000000E+00 1.0000000E+00 8 4.6059513E+06 1.0000000E+00 1.0000000E+00 9 2.6077466E+06 1.0000000E+00 1.0000000E+00 10 1.4764252E+06 1.0000000E+00 1.0000000E+00 11 8.3590612E+05 1.0000000E+00 1.0000000E+00 12 4.7326410E+05 1.0000000E+00 1.0000000E+00 13 2.6794744E+05 1.0000000E+00 1.0000000E+00 14 1.5170352E+05 1.0000000E+00 1.0000000E+00 15 8.5889827E+04 1.0000000E+00 1.0000000E+00 16 4.8628154E+04 1.0000000E+00 1.0000000E+00 17 2.7531751E+04 1.0000000E+00 1.0000000E+00 18 1.5587623E+04 1.0000000E+00 1.0000000E+00 19 8.8252283E+03 1.0000000E+00 1.0000000E+00 20 4.9965703E+03 1.0000000E+00 1.0000000E+00 21 2.8289030E+03 1.0000000E+00 1.0000000E+00 22 1.6016371E+03 1.0000000E+00 1.0000000E+00 23 9.0679719E+02 1.0000000E+00 1.0000000E+00 24 5.1340042E+02 1.0000000E+00 1.0000000E+00 25 2.9067138E+02 1.0000000E+00 1.0000000E+00 26 1.6456911E+02 1.0000000E+00 1.0000000E+00 27 9.3173924E+01 1.0000000E+00 1.0000000E+00 28 5.2752184E+01 1.0000000E+00 1.0000000E+00 29 2.9866649E+01 1.0000000E+00 1.0000000E+00 30 1.6909570E+01 1.0000000E+00 1.0000000E+00 31 9.5736734E+00 1.0000000E+00 1.0000000E+00 32 5.4203167E+00 1.0000000E+00 1.0000000E+00 33 3.0688151E+00 1.0000000E+00 1.0000000E+00 34 1.7374678E+00 1.0000000E+00 1.0000000E+00 35 9.8370036E-01 1.0000000E+00 1.0000000E+00 36 5.5694061E-01 1.0000000E+00 1.0000000E+00 37 3.1532248E-01 1.0000000E+00 1.0000000E+00 38 1.7852580E-01 1.0000000E+00 1.0000000E+00 39 1.0107577E-01 1.0000000E+00 1.0000000E+00 40 5.7225962E-02 1.0000000E+00 1.0000000E+00 41 3.2399564E-02 1.0000000E+00 1.0000000E+00 42 1.8343627E-02 1.0000000E+00 1.0000000E+00 43 1.0385592E-02 1.0000000E+00 1.0000000E+00 44 5.8800000E-03 1.0000000E+00 1.0000000E+00 P- 1 2.4950000E+08 1.0000000E+00 1.0000000E+00 2 1.3985048E+08 1.0000000E+00 1.0000000E+00 3 7.8389406E+07 1.0000000E+00 1.0000000E+00 4 4.3939063E+07 1.0000000E+00 1.0000000E+00 5 2.4628854E+07 1.0000000E+00 1.0000000E+00 6 1.3805038E+07 1.0000000E+00 1.0000000E+00 7 7.7380410E+06 1.0000000E+00 1.0000000E+00 8 4.3373497E+06 1.0000000E+00 1.0000000E+00 9 2.4311841E+06 1.0000000E+00 1.0000000E+00 10 1.3627345E+06 1.0000000E+00 1.0000000E+00 11 7.6384401E+05 1.0000000E+00 1.0000000E+00 12 4.2815211E+05 1.0000000E+00 1.0000000E+00 13 2.3998909E+05 1.0000000E+00 1.0000000E+00 14 1.3451940E+05 1.0000000E+00 1.0000000E+00 15 7.5401213E+04 1.0000000E+00 1.0000000E+00 16 4.2264112E+04 1.0000000E+00 1.0000000E+00 17 2.3690005E+04 1.0000000E+00 1.0000000E+00 18 1.3278792E+04 1.0000000E+00 1.0000000E+00 19 7.4430679E+03 1.0000000E+00 1.0000000E+00 20 4.1720105E+03 1.0000000E+00 1.0000000E+00 21 2.3385077E+03 1.0000000E+00 1.0000000E+00 22 1.3107873E+03 1.0000000E+00 1.0000000E+00 23 7.3472638E+02 1.0000000E+00 1.0000000E+00 24 4.1183101E+02 1.0000000E+00 1.0000000E+00 25 2.3084074E+02 1.0000000E+00 1.0000000E+00 26 1.2939154E+02 1.0000000E+00 1.0000000E+00 27 7.2526928E+01 1.0000000E+00 1.0000000E+00 28 4.0653009E+01 1.0000000E+00 1.0000000E+00 29 2.2786945E+01 1.0000000E+00 1.0000000E+00 30 1.2772606E+01 1.0000000E+00 1.0000000E+00 31 7.1593392E+00 1.0000000E+00 1.0000000E+00 32 4.0129740E+00 1.0000000E+00 1.0000000E+00 33 2.2493641E+00 1.0000000E+00 1.0000000E+00 34 1.2608203E+00 1.0000000E+00 1.0000000E+00 35 7.0671871E-01 1.0000000E+00 1.0000000E+00 36 3.9613207E-01 1.0000000E+00 1.0000000E+00 37 2.2204112E-01 1.0000000E+00 1.0000000E+00 38 1.2445915E-01 1.0000000E+00 1.0000000E+00 39 6.9762212E-02 1.0000000E+00 1.0000000E+00 40 3.9103322E-02 1.0000000E+00 1.0000000E+00 41 2.1918310E-02 1.0000000E+00 1.0000000E+00 42 1.2285716E-02 1.0000000E+00 1.0000000E+00 43 6.8864261E-03 1.0000000E+00 1.0000000E+00 44 3.8600000E-03 1.0000000E+00 1.0000000E+00 P+ 1 2.0100000E+07 1.0000000E+00 1.0000000E+00 2 1.1922144E+07 1.0000000E+00 1.0000000E+00 3 7.0715183E+06 1.0000000E+00 1.0000000E+00 4 4.1944110E+06 1.0000000E+00 1.0000000E+00 5 2.4878792E+06 1.0000000E+00 1.0000000E+00 6 1.4756644E+06 1.0000000E+00 1.0000000E+00 7 8.7527777E+05 1.0000000E+00 1.0000000E+00 8 5.1916357E+05 1.0000000E+00 1.0000000E+00 9 3.0793745E+05 1.0000000E+00 1.0000000E+00 10 1.8265048E+05 1.0000000E+00 1.0000000E+00 11 1.0833758E+05 1.0000000E+00 1.0000000E+00 12 6.4259514E+04 1.0000000E+00 1.0000000E+00 13 3.8114984E+04 1.0000000E+00 1.0000000E+00 14 2.2607579E+04 1.0000000E+00 1.0000000E+00 15 1.3409493E+04 1.0000000E+00 1.0000000E+00 16 7.9537267E+03 1.0000000E+00 1.0000000E+00 17 4.7176853E+03 1.0000000E+00 1.0000000E+00 18 2.7982549E+03 1.0000000E+00 1.0000000E+00 19 1.6597611E+03 1.0000000E+00 1.0000000E+00 20 9.8447319E+02 1.0000000E+00 1.0000000E+00 21 5.8393190E+02 1.0000000E+00 1.0000000E+00 22 3.4635424E+02 1.0000000E+00 1.0000000E+00 23 2.0543707E+02 1.0000000E+00 1.0000000E+00 24 1.2185325E+02 1.0000000E+00 1.0000000E+00 25 7.2276219E+01 1.0000000E+00 1.0000000E+00 26 4.2870025E+01 1.0000000E+00 1.0000000E+00 27 2.5427991E+01 1.0000000E+00 1.0000000E+00 28 1.5082396E+01 1.0000000E+00 1.0000000E+00 29 8.9459951E+00 1.0000000E+00 1.0000000E+00 30 5.3062409E+00 1.0000000E+00 1.0000000E+00 31 3.1473517E+00 1.0000000E+00 1.0000000E+00 32 1.8668249E+00 1.0000000E+00 1.0000000E+00 33 1.1072913E+00 1.0000000E+00 1.0000000E+00 34 6.5678041E-01 1.0000000E+00 1.0000000E+00 35 3.8956371E-01 1.0000000E+00 1.0000000E+00 36 2.3106640E-01 1.0000000E+00 1.0000000E+00 37 1.3705507E-01 1.0000000E+00 1.0000000E+00 38 8.1293050E-02 1.0000000E+00 1.0000000E+00 39 4.8218281E-02 1.0000000E+00 1.0000000E+00 40 2.8600263E-02 1.0000000E+00 1.0000000E+00 41 1.6964003E-02 1.0000000E+00 1.0000000E+00 42 1.0062054E-02 1.0000000E+00 1.0000000E+00 43 5.9682218E-03 1.0000000E+00 1.0000000E+00 44 3.5400000E-03 1.0000000E+00 1.0000000E+00 D- 1 8.2000000E+05 1.0000000E+00 1.0000000E+00 2 4.7626832E+05 1.0000000E+00 1.0000000E+00 3 2.7662380E+05 1.0000000E+00 1.0000000E+00 4 1.6066726E+05 1.0000000E+00 1.0000000E+00 5 9.3317959E+04 1.0000000E+00 1.0000000E+00 6 5.4200473E+04 1.0000000E+00 1.0000000E+00 7 3.1480449E+04 1.0000000E+00 1.0000000E+00 8 1.8284318E+04 1.0000000E+00 1.0000000E+00 9 1.0619807E+04 1.0000000E+00 1.0000000E+00 10 6.1681434E+03 1.0000000E+00 1.0000000E+00 11 3.5825504E+03 1.0000000E+00 1.0000000E+00 12 2.0807991E+03 1.0000000E+00 1.0000000E+00 13 1.2085594E+03 1.0000000E+00 1.0000000E+00 14 7.0194945E+02 1.0000000E+00 1.0000000E+00 15 4.0770279E+02 1.0000000E+00 1.0000000E+00 16 2.3679991E+02 1.0000000E+00 1.0000000E+00 17 1.3753695E+02 1.0000000E+00 1.0000000E+00 18 7.9883525E+01 1.0000000E+00 1.0000000E+00 19 4.6397552E+01 1.0000000E+00 1.0000000E+00 20 2.6948395E+01 1.0000000E+00 1.0000000E+00 21 1.5652033E+01 1.0000000E+00 1.0000000E+00 22 9.0909360E+00 1.0000000E+00 1.0000000E+00 23 5.2801523E+00 1.0000000E+00 1.0000000E+00 24 3.0667918E+00 1.0000000E+00 1.0000000E+00 25 1.7812388E+00 1.0000000E+00 1.0000000E+00 26 1.0345702E+00 1.0000000E+00 1.0000000E+00 27 6.0089395E-01 1.0000000E+00 1.0000000E+00 28 3.4900823E-01 1.0000000E+00 1.0000000E+00 29 2.0270923E-01 1.0000000E+00 1.0000000E+00 30 1.1773657E-01 1.0000000E+00 1.0000000E+00 31 6.8383167E-02 1.0000000E+00 1.0000000E+00 32 3.9717971E-02 1.0000000E+00 1.0000000E+00 33 2.3068794E-02 1.0000000E+00 1.0000000E+00 34 1.3398703E-02 1.0000000E+00 1.0000000E+00 35 7.7821678E-03 1.0000000E+00 1.0000000E+00 36 4.5200000E-03 1.0000000E+00 1.0000000E+00 D+ 1 1.6500000E+05 1.0000000E+00 1.0000000E+00 2 9.9977070E+04 1.0000000E+00 1.0000000E+00 3 6.0578269E+04 1.0000000E+00 1.0000000E+00 4 3.6705684E+04 1.0000000E+00 1.0000000E+00 5 2.2240768E+04 1.0000000E+00 1.0000000E+00 6 1.3476162E+04 1.0000000E+00 1.0000000E+00 7 8.1654983E+03 1.0000000E+00 1.0000000E+00 8 4.9476521E+03 1.0000000E+00 1.0000000E+00 9 2.9978894E+03 1.0000000E+00 1.0000000E+00 10 1.8164861E+03 1.0000000E+00 1.0000000E+00 11 1.1006482E+03 1.0000000E+00 1.0000000E+00 12 6.6690656E+02 1.0000000E+00 1.0000000E+00 13 4.0409311E+02 1.0000000E+00 1.0000000E+00 14 2.4484876E+02 1.0000000E+00 1.0000000E+00 15 1.4835916E+02 1.0000000E+00 1.0000000E+00 16 8.9894024E+01 1.0000000E+00 1.0000000E+00 17 5.4468734E+01 1.0000000E+00 1.0000000E+00 18 3.3003784E+01 1.0000000E+00 1.0000000E+00 19 1.9997707E+01 1.0000000E+00 1.0000000E+00 20 1.2117043E+01 1.0000000E+00 1.0000000E+00 21 7.3419786E+00 1.0000000E+00 1.0000000E+00 22 4.4486637E+00 1.0000000E+00 1.0000000E+00 23 2.6955416E+00 1.0000000E+00 1.0000000E+00 24 1.6332869E+00 1.0000000E+00 1.0000000E+00 25 9.8964389E-01 1.0000000E+00 1.0000000E+00 26 5.9964664E-01 1.0000000E+00 1.0000000E+00 27 3.6333887E-01 1.0000000E+00 1.0000000E+00 28 2.2015488E-01 1.0000000E+00 1.0000000E+00 29 1.3339661E-01 1.0000000E+00 1.0000000E+00 30 8.0827890E-02 1.0000000E+00 1.0000000E+00 31 4.8975367E-02 1.0000000E+00 1.0000000E+00 32 2.9675234E-02 1.0000000E+00 1.0000000E+00 33 1.7980866E-02 1.0000000E+00 1.0000000E+00 34 1.0894996E-02 1.0000000E+00 1.0000000E+00 35 6.6015138E-03 1.0000000E+00 1.0000000E+00 36 4.0000000E-03 1.0000000E+00 1.0000000E+00 F- 1 9.8000000E+03 1.0000000E+00 1.0000000E+00 2 6.3777470E+03 1.0000000E+00 1.0000000E+00 3 4.1505772E+03 1.0000000E+00 1.0000000E+00 4 2.7011562E+03 1.0000000E+00 1.0000000E+00 5 1.7578868E+03 1.0000000E+00 1.0000000E+00 6 1.1440160E+03 1.0000000E+00 1.0000000E+00 7 7.4451478E+02 1.0000000E+00 1.0000000E+00 8 4.8452315E+02 1.0000000E+00 1.0000000E+00 9 3.1532307E+02 1.0000000E+00 1.0000000E+00 10 2.0520926E+02 1.0000000E+00 1.0000000E+00 11 1.3354824E+02 1.0000000E+00 1.0000000E+00 12 8.6911924E+01 1.0000000E+00 1.0000000E+00 13 5.6561455E+01 1.0000000E+00 1.0000000E+00 14 3.6809658E+01 1.0000000E+00 1.0000000E+00 15 2.3955376E+01 1.0000000E+00 1.0000000E+00 16 1.5589931E+01 1.0000000E+00 1.0000000E+00 17 1.0145779E+01 1.0000000E+00 1.0000000E+00 18 6.6027768E+00 1.0000000E+00 1.0000000E+00 19 4.2970244E+00 1.0000000E+00 1.0000000E+00 20 2.7964627E+00 1.0000000E+00 1.0000000E+00 21 1.8199114E+00 1.0000000E+00 1.0000000E+00 22 1.1843810E+00 1.0000000E+00 1.0000000E+00 23 7.7078394E-01 1.0000000E+00 1.0000000E+00 24 5.0161887E-01 1.0000000E+00 1.0000000E+00 25 3.2644880E-01 1.0000000E+00 1.0000000E+00 26 2.1244978E-01 1.0000000E+00 1.0000000E+00 27 1.3826030E-01 1.0000000E+00 1.0000000E+00 28 8.9978489E-02 1.0000000E+00 1.0000000E+00 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-1.8590502E-04 3.8657484E-05 10 1.0508111E-03 -5.1804876E-04 1.0783079E-04 11 2.9541370E-03 -1.4587885E-03 3.0363843E-04 12 7.9457607E-03 -3.9434972E-03 8.2154106E-04 13 2.0406280E-02 -1.0186001E-02 2.1236133E-03 14 4.8129763E-02 -2.4270468E-02 5.0678347E-03 15 1.0271399E-01 -5.2557917E-02 1.0997708E-02 16 1.8454463E-01 -9.4758683E-02 1.9834765E-02 17 2.6795290E-01 -1.3450984E-01 2.8076484E-02 18 2.8840173E-01 -1.2654165E-01 2.5695483E-02 19 1.9635281E-01 3.1933614E-03 -5.1353618E-03 20 7.6672345E-02 2.0332826E-01 -5.2084520E-02 21 1.5483665E-02 3.3588302E-01 -8.2795199E-02 22 1.8334648E-03 3.1994567E-01 -7.7011843E-02 23 3.8036842E-04 1.9033157E-01 -2.2247760E-02 24 1.1282350E-04 7.0656107E-02 6.2789821E-02 25 3.4788924E-05 1.4922882E-02 1.4638337E-01 26 9.7740069E-06 2.3990413E-03 2.0882352E-01 27 7.9901310E-07 2.0409823E-04 2.3806413E-01 28 5.5764572E-07 2.0124689E-04 2.2828474E-01 29 -9.2795000E-07 -7.3237857E-05 1.8641726E-01 30 1.6796668E-07 9.2966514E-05 1.2439498E-01 31 -4.4551943E-07 -4.8666138E-05 5.9436454E-02 32 1.8570967E-07 4.1317953E-05 1.5887052E-02 33 -1.4432666E-07 -2.5011781E-05 1.5868693E-03 34 7.8282109E-08 1.4059837E-05 3.0575524E-05 35 -3.3529903E-08 -6.0193144E-06 -3.5920356E-07 36 8.1635630E-09 1.4615350E-06 1.1602462E-07 *** Small-Component *** 37 5.2681818E-07 -2.5639737E-07 5.3201540E-08 38 -1.1793831E-07 5.2310003E-08 -1.0485998E-08 39 1.7477148E-06 -8.4329093E-07 1.7444678E-07 40 1.7458291E-06 -8.7585580E-07 1.8362229E-07 41 6.7404317E-06 -3.2667386E-06 6.7678117E-07 42 1.3008969E-05 -6.4191127E-06 1.3381096E-06 43 3.3803042E-05 -1.6492755E-05 3.4243614E-06 44 7.4720652E-05 -3.6727768E-05 7.6442515E-06 45 1.7712523E-04 -8.6812159E-05 1.8046181E-05 46 3.9584527E-04 -1.9482438E-04 4.0543232E-05 47 8.8940437E-04 -4.3843035E-04 9.1233065E-05 48 1.8992099E-03 -9.4106508E-04 1.9600583E-04 49 3.8522704E-03 -1.9199685E-03 4.0019383E-04 50 7.1458667E-03 -3.5983817E-03 7.5121664E-04 51 1.1960359E-02 -6.1121854E-03 1.2787416E-03 52 1.6806745E-02 -8.6205494E-03 1.8041851E-03 53 1.9049124E-02 -9.5544487E-03 1.9941098E-03 54 1.5990880E-02 -7.0146595E-03 1.4244924E-03 55 8.4836563E-03 1.2939529E-04 -2.1943790E-04 56 2.5796544E-03 6.8262162E-03 -1.7484054E-03 57 4.0558955E-04 8.7836728E-03 -2.1648850E-03 58 3.7349888E-05 6.5146840E-03 -1.5679251E-03 59 6.0444018E-06 3.0170038E-03 -3.5271633E-04 60 1.3833597E-06 8.7186566E-04 7.7452268E-04 61 3.4061213E-07 1.4332216E-04 1.4056994E-03 62 6.8399954E-08 1.7945457E-05 1.5609935E-03 63 8.0643169E-09 1.1807778E-06 1.3852591E-03 64 3.2819787E-11 9.1669415E-07 1.0340080E-03 65 -1.4565201E-09 -2.6195419E-07 6.5726968E-04 66 -8.4842038E-10 2.5783345E-07 3.4140359E-04 67 -2.4356357E-11 -1.0586485E-07 1.2697815E-04 68 -3.2582798E-10 7.0004078E-08 2.6419355E-05 69 2.2038600E-10 -3.3204594E-08 2.0543297E-06 70 -1.5239613E-10 1.4636019E-08 3.0708988E-08 71 7.7061765E-11 -4.9303044E-09 -2.3706597E-10 72 -2.1975279E-11 9.4664021E-10 5.9090965E-11 4F- -1.1821326E+00 ------------ *** Large-Component *** 1 1.3889934E-06 2 -1.5257654E-06 3 5.6227007E-06 4 8.9575004E-07 5 1.9080723E-05 6 3.3897236E-05 7 1.1333271E-04 8 2.9532096E-04 9 8.1557188E-04 10 2.1384064E-03 11 5.5010236E-03 12 1.3101169E-02 13 2.7781434E-02 14 5.3739835E-02 15 9.4606116E-02 16 1.4206436E-01 17 1.8002777E-01 18 1.9868811E-01 19 1.9452025E-01 20 1.6952946E-01 21 1.3216985E-01 22 9.2157154E-02 23 5.6219274E-02 24 2.8758610E-02 25 1.1737622E-02 26 3.6203134E-03 27 8.1587161E-04 28 1.5064139E-04 29 2.8356151E-05 30 4.3595054E-06 31 3.9157186E-07 32 1.0900100E-08 *** Small-Component *** 33 3.9784767E-07 34 -1.2972079E-07 35 1.3374022E-06 36 1.4011219E-06 37 5.1891343E-06 38 1.1136558E-05 39 2.8000370E-05 40 6.4988278E-05 41 1.4734916E-04 42 3.2114620E-04 43 6.7535312E-04 44 1.3126476E-03 45 2.2605962E-03 46 3.5434392E-03 47 5.0452215E-03 48 6.1226137E-03 49 6.2655896E-03 50 5.5821630E-03 51 4.4102794E-03 52 3.1015206E-03 53 1.9508638E-03 54 1.0974699E-03 55 5.4007454E-04 56 2.2288459E-04 57 7.3359120E-05 58 1.8254049E-05 59 3.3068929E-06 60 4.9328579E-07 61 7.1754751E-08 62 8.6103976E-09 63 5.7690973E-10 64 -5.7384898E-10 4F+ -1.1103909E+00 ------------ *** Large-Component *** 1 5.9082089E-07 2 -2.6566381E-07 3 3.0701718E-06 4 3.8286119E-06 5 1.7979940E-05 6 4.7077860E-05 7 1.4535755E-04 8 4.0878340E-04 9 1.1237435E-03 10 2.9722975E-03 11 7.4944719E-03 12 1.7119002E-02 13 3.4910369E-02 14 6.5474860E-02 15 1.0890530E-01 16 1.5320066E-01 17 1.8484712E-01 18 1.9685576E-01 19 1.8679755E-01 20 1.5846278E-01 21 1.2105140E-01 22 8.3015985E-02 23 4.9803240E-02 24 2.5044593E-02 25 1.0074223E-02 26 3.0707594E-03 27 6.9282992E-04 28 1.2934834E-04 29 2.5313982E-05 30 3.4047649E-06 31 4.6053061E-07 32 -2.5654154E-08 *** Small-Component *** 33 4.3430676E-07 34 -1.0903808E-07 35 1.5818744E-06 36 1.8799498E-06 37 6.7019448E-06 38 1.4886228E-05 39 3.7361090E-05 40 8.6364090E-05 41 1.9353568E-04 42 4.1723332E-04 43 8.5532985E-04 44 1.5859320E-03 45 2.6216243E-03 46 3.9835597E-03 47 5.3650072E-03 48 6.1076876E-03 49 5.9619659E-03 50 5.1360057E-03 51 3.9419155E-03 52 2.7045707E-03 53 1.6709332E-03 54 9.2675787E-04 55 4.4964442E-04 56 1.8286822E-04 57 5.9488196E-05 58 1.4665626E-05 59 2.6752953E-06 60 4.0440075E-07 61 6.3701058E-08 62 7.0894025E-09 63 7.0417868E-10 64 -2.0550265E-11 RADIAL MOMENTS Sym Orb

S+ 1 1.66630E+04 8.37761E+01 1.89866E-02 4.95034E-04 1.64312E-05 6.62910E-07 2 2.23403E+03 2.03236E+01 7.97161E-02 7.57436E-03 8.20702E-04 1.00174E-04 3 4.99439E+02 7.47078E+00 2.07650E-01 4.94415E-02 1.29563E-02 3.70310E-03 4 1.20328E+02 3.10424E+00 4.68678E-01 2.48045E-01 1.43172E-01 8.94251E-02 5 1.92755E+01 1.15264E+00 1.15347E+00 1.49691E+00 2.13729E+00 3.34197E+00 6 1.48317E+00 3.39466E-01 3.69389E+00 1.56359E+01 7.47588E+01 4.01337E+02 P- 1 7.03433E+02 2.02478E+01 6.62020E-02 5.44603E-03 5.34818E-04 6.11529E-05 2 1.59603E+02 7.37218E+00 1.97890E-01 4.56321E-02 1.17051E-02 3.30655E-03 3 3.76797E+01 2.99064E+00 4.76001E-01 2.57982E-01 1.53515E-01 9.95535E-02 4 5.32359E+00 1.02694E+00 1.28243E+00 1.86906E+00 3.03621E+00 5.48225E+00 P+ 1 4.04693E+02 1.72185E+01 7.38871E-02 6.64726E-03 7.06625E-04 8.68403E-05 2 9.33775E+01 6.59647E+00 2.12074E-01 5.22102E-02 1.42757E-02 4.29200E-03 3 2.23205E+01 2.73500E+00 5.07040E-01 2.92534E-01 1.85363E-01 1.28062E-01 4 3.10374E+00 9.35769E-01 1.38814E+00 2.19285E+00 3.87171E+00 7.62422E+00 D- 1 5.23997E+01 6.46838E+00 1.86374E-01 4.08242E-02 1.03184E-02 2.96785E-03 2 1.14456E+01 2.50930E+00 5.29744E-01 3.25756E-01 2.24889E-01 1.73164E-01 3 7.30840E-01 5.65814E-01 2.33759E+00 6.69668E+00 2.31773E+01 9.56536E+01 D+ 1 4.87921E+01 6.28265E+00 1.90764E-01 4.26400E-02 1.09784E-02 3.21321E-03 2 1.06232E+01 2.44395E+00 5.41111E-01 3.39721E-01 2.39493E-01 1.88365E-01 3 6.60872E-01 5.45190E-01 2.41980E+00 7.17591E+00 2.57018E+01 1.09693E+02 F- 1 4.90322E+00 1.95150E+00 6.54900E-01 5.44655E-01 5.70137E-01 7.41587E-01 F+ 1 4.75406E+00 1.92132E+00 6.66377E-01 5.65431E-01 6.05789E-01 8.09059E-01 ***************************************************************************************** ***************************************************************************************** Ta [Xe]6s(2)4f(14)5d(3) TW-Mod set18 (44s44p36d32f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 73.0 Atomic Mass = 181.0 Nuclear Radius = 1.292748E-04 Speed of Light = 137.0359955 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 0.03333333 0.0 0.0 0.0 3.0 0.0 0.0 0.0 2 0.30000000 0.0 0.0 0.0 2.0 1.0 0.0 0.0 3 0.50000000 0.0 0.0 0.0 1.0 2.0 0.0 0.0 4 0.16666667 0.0 0.0 0.0 0.0 3.0 0.0 0.0 ENERGIES Total Energy = -1.56166114809133E+04 Mass Energy = -1.56128281989584E+04 Kinetic Energy = 3.31322869190656E+04 Potential Energy = -3.31360702010204E+04 NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 2.4700000E+08 1.0000000E+00 1.0000000E+00 2 1.3984373E+08 1.0000000E+00 1.0000000E+00 3 7.9175181E+07 1.0000000E+00 1.0000000E+00 4 4.4826530E+07 1.0000000E+00 1.0000000E+00 5 2.5379390E+07 1.0000000E+00 1.0000000E+00 6 1.4369023E+07 1.0000000E+00 1.0000000E+00 7 8.1352946E+06 1.0000000E+00 1.0000000E+00 8 4.6059513E+06 1.0000000E+00 1.0000000E+00 9 2.6077466E+06 1.0000000E+00 1.0000000E+00 10 1.4764252E+06 1.0000000E+00 1.0000000E+00 11 8.3590612E+05 1.0000000E+00 1.0000000E+00 12 4.7326410E+05 1.0000000E+00 1.0000000E+00 13 2.6794744E+05 1.0000000E+00 1.0000000E+00 14 1.5170352E+05 1.0000000E+00 1.0000000E+00 15 8.5889827E+04 1.0000000E+00 1.0000000E+00 16 4.8628154E+04 1.0000000E+00 1.0000000E+00 17 2.7531751E+04 1.0000000E+00 1.0000000E+00 18 1.5587623E+04 1.0000000E+00 1.0000000E+00 19 8.8252283E+03 1.0000000E+00 1.0000000E+00 20 4.9965703E+03 1.0000000E+00 1.0000000E+00 21 2.8289030E+03 1.0000000E+00 1.0000000E+00 22 1.6016371E+03 1.0000000E+00 1.0000000E+00 23 9.0679719E+02 1.0000000E+00 1.0000000E+00 24 5.1340042E+02 1.0000000E+00 1.0000000E+00 25 2.9067138E+02 1.0000000E+00 1.0000000E+00 26 1.6456911E+02 1.0000000E+00 1.0000000E+00 27 9.3173924E+01 1.0000000E+00 1.0000000E+00 28 5.2752184E+01 1.0000000E+00 1.0000000E+00 29 2.9866649E+01 1.0000000E+00 1.0000000E+00 30 1.6909570E+01 1.0000000E+00 1.0000000E+00 31 9.5736734E+00 1.0000000E+00 1.0000000E+00 32 5.4203167E+00 1.0000000E+00 1.0000000E+00 33 3.0688151E+00 1.0000000E+00 1.0000000E+00 34 1.7374678E+00 1.0000000E+00 1.0000000E+00 35 9.8370036E-01 1.0000000E+00 1.0000000E+00 36 5.5694061E-01 1.0000000E+00 1.0000000E+00 37 3.1532248E-01 1.0000000E+00 1.0000000E+00 38 1.7852580E-01 1.0000000E+00 1.0000000E+00 39 1.0107577E-01 1.0000000E+00 1.0000000E+00 40 5.7225962E-02 1.0000000E+00 1.0000000E+00 41 3.2399564E-02 1.0000000E+00 1.0000000E+00 42 1.8343627E-02 1.0000000E+00 1.0000000E+00 43 1.0385592E-02 1.0000000E+00 1.0000000E+00 44 5.8800000E-03 1.0000000E+00 1.0000000E+00 P- 1 2.4950000E+08 1.0000000E+00 1.0000000E+00 2 1.3985048E+08 1.0000000E+00 1.0000000E+00 3 7.8389406E+07 1.0000000E+00 1.0000000E+00 4 4.3939063E+07 1.0000000E+00 1.0000000E+00 5 2.4628854E+07 1.0000000E+00 1.0000000E+00 6 1.3805038E+07 1.0000000E+00 1.0000000E+00 7 7.7380410E+06 1.0000000E+00 1.0000000E+00 8 4.3373497E+06 1.0000000E+00 1.0000000E+00 9 2.4311841E+06 1.0000000E+00 1.0000000E+00 10 1.3627345E+06 1.0000000E+00 1.0000000E+00 11 7.6384401E+05 1.0000000E+00 1.0000000E+00 12 4.2815211E+05 1.0000000E+00 1.0000000E+00 13 2.3998909E+05 1.0000000E+00 1.0000000E+00 14 1.3451940E+05 1.0000000E+00 1.0000000E+00 15 7.5401213E+04 1.0000000E+00 1.0000000E+00 16 4.2264112E+04 1.0000000E+00 1.0000000E+00 17 2.3690005E+04 1.0000000E+00 1.0000000E+00 18 1.3278792E+04 1.0000000E+00 1.0000000E+00 19 7.4430679E+03 1.0000000E+00 1.0000000E+00 20 4.1720105E+03 1.0000000E+00 1.0000000E+00 21 2.3385077E+03 1.0000000E+00 1.0000000E+00 22 1.3107873E+03 1.0000000E+00 1.0000000E+00 23 7.3472638E+02 1.0000000E+00 1.0000000E+00 24 4.1183101E+02 1.0000000E+00 1.0000000E+00 25 2.3084074E+02 1.0000000E+00 1.0000000E+00 26 1.2939154E+02 1.0000000E+00 1.0000000E+00 27 7.2526928E+01 1.0000000E+00 1.0000000E+00 28 4.0653009E+01 1.0000000E+00 1.0000000E+00 29 2.2786945E+01 1.0000000E+00 1.0000000E+00 30 1.2772606E+01 1.0000000E+00 1.0000000E+00 31 7.1593392E+00 1.0000000E+00 1.0000000E+00 32 4.0129740E+00 1.0000000E+00 1.0000000E+00 33 2.2493641E+00 1.0000000E+00 1.0000000E+00 34 1.2608203E+00 1.0000000E+00 1.0000000E+00 35 7.0671871E-01 1.0000000E+00 1.0000000E+00 36 3.9613207E-01 1.0000000E+00 1.0000000E+00 37 2.2204112E-01 1.0000000E+00 1.0000000E+00 38 1.2445915E-01 1.0000000E+00 1.0000000E+00 39 6.9762212E-02 1.0000000E+00 1.0000000E+00 40 3.9103322E-02 1.0000000E+00 1.0000000E+00 41 2.1918310E-02 1.0000000E+00 1.0000000E+00 42 1.2285716E-02 1.0000000E+00 1.0000000E+00 43 6.8864261E-03 1.0000000E+00 1.0000000E+00 44 3.8600000E-03 1.0000000E+00 1.0000000E+00 P+ 1 2.0100000E+07 1.0000000E+00 1.0000000E+00 2 1.1922144E+07 1.0000000E+00 1.0000000E+00 3 7.0715183E+06 1.0000000E+00 1.0000000E+00 4 4.1944110E+06 1.0000000E+00 1.0000000E+00 5 2.4878792E+06 1.0000000E+00 1.0000000E+00 6 1.4756644E+06 1.0000000E+00 1.0000000E+00 7 8.7527777E+05 1.0000000E+00 1.0000000E+00 8 5.1916357E+05 1.0000000E+00 1.0000000E+00 9 3.0793745E+05 1.0000000E+00 1.0000000E+00 10 1.8265048E+05 1.0000000E+00 1.0000000E+00 11 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S+ 1 1.74123E+04 8.53946E+01 1.86623E-02 4.78687E-04 1.56385E-05 6.21185E-07 2 2.35202E+03 2.07562E+01 7.82883E-02 7.30901E-03 7.78259E-04 9.33578E-05 3 5.27634E+02 7.63167E+00 2.03819E-01 4.76427E-02 1.22565E-02 3.43873E-03 4 1.27880E+02 3.17644E+00 4.59086E-01 2.37987E-01 1.34511E-01 8.22367E-02 5 2.11290E+01 1.19374E+00 1.11697E+00 1.40264E+00 1.93546E+00 2.92101E+00 6 1.70305E+00 3.56537E-01 3.53072E+00 1.43002E+01 6.54823E+01 3.37023E+02 P- 1 7.40202E+02 2.06788E+01 6.49514E-02 5.24611E-03 5.06004E-04 5.68453E-05 2 1.68672E+02 7.53275E+00 1.94099E-01 4.39116E-02 1.10506E-02 3.06246E-03 3 4.00869E+01 3.06297E+00 4.65691E-01 2.46904E-01 1.43664E-01 9.10497E-02 4 5.88497E+00 1.06893E+00 1.23539E+00 1.73244E+00 2.70316E+00 4.68021E+00 P+ 1 4.17589E+02 1.74888E+01 7.27514E-02 6.44460E-03 6.74550E-04 8.16206E-05 2 9.67821E+01 6.71426E+00 2.08468E-01 5.04549E-02 1.35615E-02 4.00756E-03 3 2.32999E+01 2.79311E+00 4.96913E-01 2.80917E-01 1.74332E-01 1.17885E-01 4 3.37563E+00 9.72893E-01 1.33790E+00 2.03445E+00 3.45138E+00 6.51871E+00 D- 1 5.43512E+01 6.58721E+00 1.83001E-01 3.93555E-02 9.76465E-03 2.75661E-03 2 1.20004E+01 2.56988E+00 5.17276E-01 3.10383E-01 2.08833E-01 1.56482E-01 3 8.89653E-01 6.21992E-01 2.11732E+00 5.43906E+00 1.67439E+01 6.12001E+01 D+ 1 5.04984E+01 6.39241E+00 1.87442E-01 4.11590E-02 1.04083E-02 2.99146E-03 2 1.11165E+01 2.50148E+00 5.28572E-01 3.23907E-01 2.22597E-01 1.70405E-01 3 8.01542E-01 5.98324E-01 2.19667E+00 5.86070E+00 1.87546E+01 7.12739E+01 F- 1 5.28503E+00 2.03373E+00 6.22018E-01 4.85208E-01 4.69929E-01 5.58163E-01 F+ 1 5.12878E+00 2.00369E+00 6.32018E-01 5.01832E-01 4.95806E-01 6.02144E-01 ***************************************************************************************** ***************************************************************************************** W [Xe]6s(2)4f(14)5d(4) TW-Mod set18 (44s44p36d32f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 74.0 Atomic Mass = 184.0 Nuclear Radius = 1.299087E-04 Speed of Light = 137.0359955 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 0.00476190 0.0 0.0 0.0 4.0 0.0 0.0 0.0 2 0.11428571 0.0 0.0 0.0 3.0 1.0 0.0 0.0 3 0.42857143 0.0 0.0 0.0 2.0 2.0 0.0 0.0 4 0.38095238 0.0 0.0 0.0 1.0 3.0 0.0 0.0 5 0.07142857 0.0 0.0 0.0 0.0 4.0 0.0 0.0 ENERGIES Total Energy = -1.61561634502847E+04 Mass Energy = -1.61519706025938E+04 Kinetic Energy = 3.43416004687463E+04 Potential Energy = -3.43457933164373E+04 NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 2.4700000E+08 1.0000000E+00 1.0000000E+00 2 1.3984373E+08 1.0000000E+00 1.0000000E+00 3 7.9175181E+07 1.0000000E+00 1.0000000E+00 4 4.4826530E+07 1.0000000E+00 1.0000000E+00 5 2.5379390E+07 1.0000000E+00 1.0000000E+00 6 1.4369023E+07 1.0000000E+00 1.0000000E+00 7 8.1352946E+06 1.0000000E+00 1.0000000E+00 8 4.6059513E+06 1.0000000E+00 1.0000000E+00 9 2.6077466E+06 1.0000000E+00 1.0000000E+00 10 1.4764252E+06 1.0000000E+00 1.0000000E+00 11 8.3590612E+05 1.0000000E+00 1.0000000E+00 12 4.7326410E+05 1.0000000E+00 1.0000000E+00 13 2.6794744E+05 1.0000000E+00 1.0000000E+00 14 1.5170352E+05 1.0000000E+00 1.0000000E+00 15 8.5889827E+04 1.0000000E+00 1.0000000E+00 16 4.8628154E+04 1.0000000E+00 1.0000000E+00 17 2.7531751E+04 1.0000000E+00 1.0000000E+00 18 1.5587623E+04 1.0000000E+00 1.0000000E+00 19 8.8252283E+03 1.0000000E+00 1.0000000E+00 20 4.9965703E+03 1.0000000E+00 1.0000000E+00 21 2.8289030E+03 1.0000000E+00 1.0000000E+00 22 1.6016371E+03 1.0000000E+00 1.0000000E+00 23 9.0679719E+02 1.0000000E+00 1.0000000E+00 24 5.1340042E+02 1.0000000E+00 1.0000000E+00 25 2.9067138E+02 1.0000000E+00 1.0000000E+00 26 1.6456911E+02 1.0000000E+00 1.0000000E+00 27 9.3173924E+01 1.0000000E+00 1.0000000E+00 28 5.2752184E+01 1.0000000E+00 1.0000000E+00 29 2.9866649E+01 1.0000000E+00 1.0000000E+00 30 1.6909570E+01 1.0000000E+00 1.0000000E+00 31 9.5736734E+00 1.0000000E+00 1.0000000E+00 32 5.4203167E+00 1.0000000E+00 1.0000000E+00 33 3.0688151E+00 1.0000000E+00 1.0000000E+00 34 1.7374678E+00 1.0000000E+00 1.0000000E+00 35 9.8370036E-01 1.0000000E+00 1.0000000E+00 36 5.5694061E-01 1.0000000E+00 1.0000000E+00 37 3.1532248E-01 1.0000000E+00 1.0000000E+00 38 1.7852580E-01 1.0000000E+00 1.0000000E+00 39 1.0107577E-01 1.0000000E+00 1.0000000E+00 40 5.7225962E-02 1.0000000E+00 1.0000000E+00 41 3.2399564E-02 1.0000000E+00 1.0000000E+00 42 1.8343627E-02 1.0000000E+00 1.0000000E+00 43 1.0385592E-02 1.0000000E+00 1.0000000E+00 44 5.8800000E-03 1.0000000E+00 1.0000000E+00 P- 1 2.4950000E+08 1.0000000E+00 1.0000000E+00 2 1.3985048E+08 1.0000000E+00 1.0000000E+00 3 7.8389406E+07 1.0000000E+00 1.0000000E+00 4 4.3939063E+07 1.0000000E+00 1.0000000E+00 5 2.4628854E+07 1.0000000E+00 1.0000000E+00 6 1.3805038E+07 1.0000000E+00 1.0000000E+00 7 7.7380410E+06 1.0000000E+00 1.0000000E+00 8 4.3373497E+06 1.0000000E+00 1.0000000E+00 9 2.4311841E+06 1.0000000E+00 1.0000000E+00 10 1.3627345E+06 1.0000000E+00 1.0000000E+00 11 7.6384401E+05 1.0000000E+00 1.0000000E+00 12 4.2815211E+05 1.0000000E+00 1.0000000E+00 13 2.3998909E+05 1.0000000E+00 1.0000000E+00 14 1.3451940E+05 1.0000000E+00 1.0000000E+00 15 7.5401213E+04 1.0000000E+00 1.0000000E+00 16 4.2264112E+04 1.0000000E+00 1.0000000E+00 17 2.3690005E+04 1.0000000E+00 1.0000000E+00 18 1.3278792E+04 1.0000000E+00 1.0000000E+00 19 7.4430679E+03 1.0000000E+00 1.0000000E+00 20 4.1720105E+03 1.0000000E+00 1.0000000E+00 21 2.3385077E+03 1.0000000E+00 1.0000000E+00 22 1.3107873E+03 1.0000000E+00 1.0000000E+00 23 7.3472638E+02 1.0000000E+00 1.0000000E+00 24 4.1183101E+02 1.0000000E+00 1.0000000E+00 25 2.3084074E+02 1.0000000E+00 1.0000000E+00 26 1.2939154E+02 1.0000000E+00 1.0000000E+00 27 7.2526928E+01 1.0000000E+00 1.0000000E+00 28 4.0653009E+01 1.0000000E+00 1.0000000E+00 29 2.2786945E+01 1.0000000E+00 1.0000000E+00 30 1.2772606E+01 1.0000000E+00 1.0000000E+00 31 7.1593392E+00 1.0000000E+00 1.0000000E+00 32 4.0129740E+00 1.0000000E+00 1.0000000E+00 33 2.2493641E+00 1.0000000E+00 1.0000000E+00 34 1.2608203E+00 1.0000000E+00 1.0000000E+00 35 7.0671871E-01 1.0000000E+00 1.0000000E+00 36 3.9613207E-01 1.0000000E+00 1.0000000E+00 37 2.2204112E-01 1.0000000E+00 1.0000000E+00 38 1.2445915E-01 1.0000000E+00 1.0000000E+00 39 6.9762212E-02 1.0000000E+00 1.0000000E+00 40 3.9103322E-02 1.0000000E+00 1.0000000E+00 41 2.1918310E-02 1.0000000E+00 1.0000000E+00 42 1.2285716E-02 1.0000000E+00 1.0000000E+00 43 6.8864261E-03 1.0000000E+00 1.0000000E+00 44 3.8600000E-03 1.0000000E+00 1.0000000E+00 P+ 1 2.0100000E+07 1.0000000E+00 1.0000000E+00 2 1.1922144E+07 1.0000000E+00 1.0000000E+00 3 7.0715183E+06 1.0000000E+00 1.0000000E+00 4 4.1944110E+06 1.0000000E+00 1.0000000E+00 5 2.4878792E+06 1.0000000E+00 1.0000000E+00 6 1.4756644E+06 1.0000000E+00 1.0000000E+00 7 8.7527777E+05 1.0000000E+00 1.0000000E+00 8 5.1916357E+05 1.0000000E+00 1.0000000E+00 9 3.0793745E+05 1.0000000E+00 1.0000000E+00 10 1.8265048E+05 1.0000000E+00 1.0000000E+00 11 1.0833758E+05 1.0000000E+00 1.0000000E+00 12 6.4259514E+04 1.0000000E+00 1.0000000E+00 13 3.8114984E+04 1.0000000E+00 1.0000000E+00 14 2.2607579E+04 1.0000000E+00 1.0000000E+00 15 1.3409493E+04 1.0000000E+00 1.0000000E+00 16 7.9537267E+03 1.0000000E+00 1.0000000E+00 17 4.7176853E+03 1.0000000E+00 1.0000000E+00 18 2.7982549E+03 1.0000000E+00 1.0000000E+00 19 1.6597611E+03 1.0000000E+00 1.0000000E+00 20 9.8447319E+02 1.0000000E+00 1.0000000E+00 21 5.8393190E+02 1.0000000E+00 1.0000000E+00 22 3.4635424E+02 1.0000000E+00 1.0000000E+00 23 2.0543707E+02 1.0000000E+00 1.0000000E+00 24 1.2185325E+02 1.0000000E+00 1.0000000E+00 25 7.2276219E+01 1.0000000E+00 1.0000000E+00 26 4.2870025E+01 1.0000000E+00 1.0000000E+00 27 2.5427991E+01 1.0000000E+00 1.0000000E+00 28 1.5082396E+01 1.0000000E+00 1.0000000E+00 29 8.9459951E+00 1.0000000E+00 1.0000000E+00 30 5.3062409E+00 1.0000000E+00 1.0000000E+00 31 3.1473517E+00 1.0000000E+00 1.0000000E+00 32 1.8668249E+00 1.0000000E+00 1.0000000E+00 33 1.1072913E+00 1.0000000E+00 1.0000000E+00 34 6.5678041E-01 1.0000000E+00 1.0000000E+00 35 3.8956371E-01 1.0000000E+00 1.0000000E+00 36 2.3106640E-01 1.0000000E+00 1.0000000E+00 37 1.3705507E-01 1.0000000E+00 1.0000000E+00 38 8.1293050E-02 1.0000000E+00 1.0000000E+00 39 4.8218281E-02 1.0000000E+00 1.0000000E+00 40 2.8600263E-02 1.0000000E+00 1.0000000E+00 41 1.6964003E-02 1.0000000E+00 1.0000000E+00 42 1.0062054E-02 1.0000000E+00 1.0000000E+00 43 5.9682218E-03 1.0000000E+00 1.0000000E+00 44 3.5400000E-03 1.0000000E+00 1.0000000E+00 D- 1 8.2000000E+05 1.0000000E+00 1.0000000E+00 2 4.7626832E+05 1.0000000E+00 1.0000000E+00 3 2.7662380E+05 1.0000000E+00 1.0000000E+00 4 1.6066726E+05 1.0000000E+00 1.0000000E+00 5 9.3317959E+04 1.0000000E+00 1.0000000E+00 6 5.4200473E+04 1.0000000E+00 1.0000000E+00 7 3.1480449E+04 1.0000000E+00 1.0000000E+00 8 1.8284318E+04 1.0000000E+00 1.0000000E+00 9 1.0619807E+04 1.0000000E+00 1.0000000E+00 10 6.1681434E+03 1.0000000E+00 1.0000000E+00 11 3.5825504E+03 1.0000000E+00 1.0000000E+00 12 2.0807991E+03 1.0000000E+00 1.0000000E+00 13 1.2085594E+03 1.0000000E+00 1.0000000E+00 14 7.0194945E+02 1.0000000E+00 1.0000000E+00 15 4.0770279E+02 1.0000000E+00 1.0000000E+00 16 2.3679991E+02 1.0000000E+00 1.0000000E+00 17 1.3753695E+02 1.0000000E+00 1.0000000E+00 18 7.9883525E+01 1.0000000E+00 1.0000000E+00 19 4.6397552E+01 1.0000000E+00 1.0000000E+00 20 2.6948395E+01 1.0000000E+00 1.0000000E+00 21 1.5652033E+01 1.0000000E+00 1.0000000E+00 22 9.0909360E+00 1.0000000E+00 1.0000000E+00 23 5.2801523E+00 1.0000000E+00 1.0000000E+00 24 3.0667918E+00 1.0000000E+00 1.0000000E+00 25 1.7812388E+00 1.0000000E+00 1.0000000E+00 26 1.0345702E+00 1.0000000E+00 1.0000000E+00 27 6.0089395E-01 1.0000000E+00 1.0000000E+00 28 3.4900823E-01 1.0000000E+00 1.0000000E+00 29 2.0270923E-01 1.0000000E+00 1.0000000E+00 30 1.1773657E-01 1.0000000E+00 1.0000000E+00 31 6.8383167E-02 1.0000000E+00 1.0000000E+00 32 3.9717971E-02 1.0000000E+00 1.0000000E+00 33 2.3068794E-02 1.0000000E+00 1.0000000E+00 34 1.3398703E-02 1.0000000E+00 1.0000000E+00 35 7.7821678E-03 1.0000000E+00 1.0000000E+00 36 4.5200000E-03 1.0000000E+00 1.0000000E+00 D+ 1 1.6500000E+05 1.0000000E+00 1.0000000E+00 2 9.9977070E+04 1.0000000E+00 1.0000000E+00 3 6.0578269E+04 1.0000000E+00 1.0000000E+00 4 3.6705684E+04 1.0000000E+00 1.0000000E+00 5 2.2240768E+04 1.0000000E+00 1.0000000E+00 6 1.3476162E+04 1.0000000E+00 1.0000000E+00 7 8.1654983E+03 1.0000000E+00 1.0000000E+00 8 4.9476521E+03 1.0000000E+00 1.0000000E+00 9 2.9978894E+03 1.0000000E+00 1.0000000E+00 10 1.8164861E+03 1.0000000E+00 1.0000000E+00 11 1.1006482E+03 1.0000000E+00 1.0000000E+00 12 6.6690656E+02 1.0000000E+00 1.0000000E+00 13 4.0409311E+02 1.0000000E+00 1.0000000E+00 14 2.4484876E+02 1.0000000E+00 1.0000000E+00 15 1.4835916E+02 1.0000000E+00 1.0000000E+00 16 8.9894024E+01 1.0000000E+00 1.0000000E+00 17 5.4468734E+01 1.0000000E+00 1.0000000E+00 18 3.3003784E+01 1.0000000E+00 1.0000000E+00 19 1.9997707E+01 1.0000000E+00 1.0000000E+00 20 1.2117043E+01 1.0000000E+00 1.0000000E+00 21 7.3419786E+00 1.0000000E+00 1.0000000E+00 22 4.4486637E+00 1.0000000E+00 1.0000000E+00 23 2.6955416E+00 1.0000000E+00 1.0000000E+00 24 1.6332869E+00 1.0000000E+00 1.0000000E+00 25 9.8964389E-01 1.0000000E+00 1.0000000E+00 26 5.9964664E-01 1.0000000E+00 1.0000000E+00 27 3.6333887E-01 1.0000000E+00 1.0000000E+00 28 2.2015488E-01 1.0000000E+00 1.0000000E+00 29 1.3339661E-01 1.0000000E+00 1.0000000E+00 30 8.0827890E-02 1.0000000E+00 1.0000000E+00 31 4.8975367E-02 1.0000000E+00 1.0000000E+00 32 2.9675234E-02 1.0000000E+00 1.0000000E+00 33 1.7980866E-02 1.0000000E+00 1.0000000E+00 34 1.0894996E-02 1.0000000E+00 1.0000000E+00 35 6.6015138E-03 1.0000000E+00 1.0000000E+00 36 4.0000000E-03 1.0000000E+00 1.0000000E+00 F- 1 9.8000000E+03 1.0000000E+00 1.0000000E+00 2 6.3777470E+03 1.0000000E+00 1.0000000E+00 3 4.1505772E+03 1.0000000E+00 1.0000000E+00 4 2.7011562E+03 1.0000000E+00 1.0000000E+00 5 1.7578868E+03 1.0000000E+00 1.0000000E+00 6 1.1440160E+03 1.0000000E+00 1.0000000E+00 7 7.4451478E+02 1.0000000E+00 1.0000000E+00 8 4.8452315E+02 1.0000000E+00 1.0000000E+00 9 3.1532307E+02 1.0000000E+00 1.0000000E+00 10 2.0520926E+02 1.0000000E+00 1.0000000E+00 11 1.3354824E+02 1.0000000E+00 1.0000000E+00 12 8.6911924E+01 1.0000000E+00 1.0000000E+00 13 5.6561455E+01 1.0000000E+00 1.0000000E+00 14 3.6809658E+01 1.0000000E+00 1.0000000E+00 15 2.3955376E+01 1.0000000E+00 1.0000000E+00 16 1.5589931E+01 1.0000000E+00 1.0000000E+00 17 1.0145779E+01 1.0000000E+00 1.0000000E+00 18 6.6027768E+00 1.0000000E+00 1.0000000E+00 19 4.2970244E+00 1.0000000E+00 1.0000000E+00 20 2.7964627E+00 1.0000000E+00 1.0000000E+00 21 1.8199114E+00 1.0000000E+00 1.0000000E+00 22 1.1843810E+00 1.0000000E+00 1.0000000E+00 23 7.7078394E-01 1.0000000E+00 1.0000000E+00 24 5.0161887E-01 1.0000000E+00 1.0000000E+00 25 3.2644880E-01 1.0000000E+00 1.0000000E+00 26 2.1244978E-01 1.0000000E+00 1.0000000E+00 27 1.3826030E-01 1.0000000E+00 1.0000000E+00 28 8.9978489E-02 1.0000000E+00 1.0000000E+00 29 5.8557147E-02 1.0000000E+00 1.0000000E+00 30 3.8108435E-02 1.0000000E+00 1.0000000E+00 31 2.4800608E-02 1.0000000E+00 1.0000000E+00 32 1.6140000E-02 1.0000000E+00 1.0000000E+00 F+ 1 7.7500000E+03 1.0000000E+00 1.0000000E+00 2 5.0688668E+03 1.0000000E+00 1.0000000E+00 3 3.3152788E+03 1.0000000E+00 1.0000000E+00 4 2.1683493E+03 1.0000000E+00 1.0000000E+00 5 1.4182031E+03 1.0000000E+00 1.0000000E+00 6 9.2757194E+02 1.0000000E+00 1.0000000E+00 7 6.0667595E+02 1.0000000E+00 1.0000000E+00 8 3.9679479E+02 1.0000000E+00 1.0000000E+00 9 2.5952257E+02 1.0000000E+00 1.0000000E+00 10 1.6974005E+02 1.0000000E+00 1.0000000E+00 11 1.1101803E+02 1.0000000E+00 1.0000000E+00 12 7.2611043E+01 1.0000000E+00 1.0000000E+00 13 4.7491059E+01 1.0000000E+00 1.0000000E+00 14 3.1061401E+01 1.0000000E+00 1.0000000E+00 15 2.0315626E+01 1.0000000E+00 1.0000000E+00 16 1.3287381E+01 1.0000000E+00 1.0000000E+00 17 8.6905763E+00 1.0000000E+00 1.0000000E+00 18 5.6840482E+00 1.0000000E+00 1.0000000E+00 19 3.7176366E+00 1.0000000E+00 1.0000000E+00 20 2.4315103E+00 1.0000000E+00 1.0000000E+00 21 1.5903228E+00 1.0000000E+00 1.0000000E+00 22 1.0401464E+00 1.0000000E+00 1.0000000E+00 23 6.8030498E-01 1.0000000E+00 1.0000000E+00 24 4.4495166E-01 1.0000000E+00 1.0000000E+00 25 2.9101945E-01 1.0000000E+00 1.0000000E+00 26 1.9034049E-01 1.0000000E+00 1.0000000E+00 27 1.2449169E-01 1.0000000E+00 1.0000000E+00 28 8.1423459E-02 1.0000000E+00 1.0000000E+00 29 5.3254797E-02 1.0000000E+00 1.0000000E+00 30 3.4831158E-02 1.0000000E+00 1.0000000E+00 31 2.2781226E-02 1.0000000E+00 1.0000000E+00 32 1.4900000E-02 1.0000000E+00 1.0000000E+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ -2.5712856E+03 -4.4880691E+02 -1.0563334E+02 -2.2989155E+01 -3.4589380E+00 -2.6668501E-01 ------------ ------------ ------------ ------------ ------------ ------------ *** Large-Component *** 1 -7.8599234E-06 2.9797228E-06 -1.4147278E-06 6.9496720E-07 -2.8341492E-07 -7.9985785E-08 2 1.6421225E-05 -6.2190171E-06 2.9531724E-06 -1.4501113E-06 5.9109898E-07 1.6679875E-07 3 5.4157449E-05 -2.0554249E-05 9.7534948E-06 -4.7955127E-06 1.9576606E-06 5.5265736E-07 4 4.8958101E-05 -1.8599327E-05 8.8397862E-06 -4.3393243E-06 1.7679517E-06 4.9881552E-07 5 1.3905960E-04 -5.2866285E-05 2.5089989E-05 -1.2338563E-05 5.0378796E-06 1.4222927E-06 6 1.5309623E-04 -5.8355220E-05 2.7746014E-05 -1.3623841E-05 5.5518398E-06 1.5665003E-06 7 3.0353801E-04 -1.1579242E-04 5.4979327E-05 -2.7043545E-05 1.1043665E-05 3.1179705E-06 8 3.9820667E-04 -1.5247490E-04 7.2546278E-05 -3.5629658E-05 1.4520883E-05 4.0972909E-06 9 6.7646552E-04 -2.5954288E-04 1.2333602E-04 -6.0685550E-05 2.4785764E-05 6.9980638E-06 10 9.7643150E-04 -3.7650077E-04 1.7933980E-04 -8.8099531E-05 3.5905725E-05 1.0131317E-05 11 1.5785360E-03 -6.1098501E-04 2.9071781E-04 -1.4310465E-04 5.8459881E-05 1.6506489E-05 12 2.4138212E-03 -9.4043650E-04 4.4872796E-04 -2.2050107E-04 8.9865540E-05 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2.4491609E-03 54 1.5654151E-02 -6.5404395E-03 1.5318237E-03 55 7.6953571E-03 1.3983403E-03 -6.3513168E-04 56 2.1457425E-03 7.8546572E-03 -2.3646906E-03 57 2.9921469E-04 9.1375289E-03 -2.6828237E-03 58 2.9015126E-05 6.2302892E-03 -1.7335188E-03 59 3.5762029E-06 2.5917063E-03 -6.3844262E-05 60 1.6085999E-06 6.4311225E-04 1.3198262E-03 61 -2.3865004E-07 8.6227273E-05 1.9387743E-03 62 2.6131414E-07 1.0472002E-05 1.8800714E-03 63 -1.5699439E-07 6.2369262E-07 1.4416242E-03 64 8.2670630E-08 9.0382186E-07 9.1752393E-04 65 -5.5245722E-08 -1.2244920E-07 4.8305387E-04 66 2.8606542E-08 2.4450581E-07 1.9226217E-04 67 -1.7118562E-08 -8.3405787E-08 4.7551875E-05 68 9.0055848E-09 5.6224849E-08 5.1531238E-06 69 -4.5228272E-09 -2.7199903E-08 1.6316889E-07 70 1.9791209E-09 1.1883029E-08 -9.7164611E-09 71 -6.7182232E-10 -3.9944392E-09 3.7766724E-09 72 1.3083964E-10 7.6492126E-10 -7.6129259E-10 4F- -1.8941620E+00 ------------ *** Large-Component *** 1 1.7798181E-06 2 -1.9542024E-06 3 7.1914159E-06 4 1.1394927E-06 5 2.4318975E-05 6 4.3108366E-05 7 1.4349687E-04 8 3.7185079E-04 9 1.0207417E-03 10 2.6670942E-03 11 6.8059646E-03 12 1.5935451E-02 13 3.3237798E-02 14 6.3572293E-02 15 1.0906958E-01 16 1.5788931E-01 17 1.9350820E-01 18 2.0688133E-01 19 1.9419308E-01 20 1.5909993E-01 21 1.1340805E-01 22 6.9284534E-02 23 3.5005263E-02 24 1.3924624E-02 25 4.1693841E-03 26 9.4215329E-04 27 1.9571806E-04 28 4.1203603E-05 29 7.8599323E-06 30 3.2950193E-07 31 1.9895824E-07 32 -4.0734264E-08 *** Small-Component *** 33 5.1227445E-07 34 -1.6704980E-07 35 1.7127772E-06 36 1.7946189E-06 37 6.6105092E-06 38 1.4182861E-05 39 3.5450390E-05 40 8.1879511E-05 41 1.8442825E-04 42 4.0059664E-04 43 8.3562820E-04 44 1.5969027E-03 45 2.7048227E-03 46 4.1919366E-03 47 5.8167577E-03 48 6.8048839E-03 49 6.7348476E-03 50 5.8123789E-03 51 4.4028065E-03 52 2.9106633E-03 53 1.6738452E-03 54 8.2502833E-04 55 3.3621046E-04 56 1.0788949E-04 57 2.6024056E-05 58 4.7444890E-06 59 7.8137755E-07 60 1.3519185E-07 61 1.6790918E-08 62 4.4045317E-10 63 6.7750603E-11 64 -5.8569712E-10 4F+ -1.8050406E+00 ------------ *** Large-Component *** 1 -7.5995589E-07 2 3.5005483E-07 3 -3.9475798E-06 4 -4.8322958E-06 5 -2.2975081E-05 6 -5.9609308E-05 7 -1.8392865E-04 8 -5.1300996E-04 9 -1.4053381E-03 10 -3.6983568E-03 11 -9.2249551E-03 12 -2.0692097E-02 13 -4.1672574E-02 14 -7.6966168E-02 15 -1.2408784E-01 16 -1.6853112E-01 17 -1.9723153E-01 18 -2.0321505E-01 19 -1.8396924E-01 20 -1.4577966E-01 21 -1.0089803E-01 22 -5.9880445E-02 23 -2.9352993E-02 24 -1.1335643E-02 25 -3.3175237E-03 26 -7.5224774E-04 27 -1.6469544E-04 28 -3.5558922E-05 29 -6.8914172E-06 30 -2.3765675E-07 31 -1.8151312E-07 32 3.6532052E-08 *** Small-Component *** 33 -5.5573294E-07 34 1.4410541E-07 35 -2.0268971E-06 36 -2.3726835E-06 37 -8.5491846E-06 38 -1.8833315E-05 39 -4.7239840E-05 40 -1.0833573E-04 41 -2.4196642E-04 42 -5.1911706E-04 43 -1.0528011E-03 44 -1.9168629E-03 45 -3.1294623E-03 46 -4.6830144E-03 47 -6.1132268E-03 48 -6.7190173E-03 49 -6.3615191E-03 50 -5.3020350E-03 51 -3.8823139E-03 52 -2.4881560E-03 53 -1.3927756E-03 54 -6.6849762E-04 55 -2.6501510E-04 56 -8.2772099E-05 57 -1.9589255E-05 58 -3.5934817E-06 59 -6.3538513E-07 60 -1.1155254E-07 61 -1.7101190E-08 62 -6.5423561E-10 63 -2.2851996E-10 64 3.1572922E-11 RADIAL MOMENTS Sym Orb

S+ 1 1.81942E+04 8.70382E+01 1.83457E-02 4.63000E-04 1.48903E-05 5.82424E-07 2 2.47627E+03 2.11966E+01 7.68966E-02 7.05498E-03 7.38340E-04 8.70584E-05 3 5.57373E+02 7.79491E+00 2.00097E-01 4.59274E-02 1.16015E-02 3.19581E-03 4 1.35916E+02 3.25007E+00 4.49753E-01 2.28398E-01 1.26424E-01 7.56649E-02 5 2.31155E+01 1.23513E+00 1.08275E+00 1.31726E+00 1.75911E+00 2.56657E+00 6 1.92111E+00 3.72071E-01 3.39461E+00 1.32344E+01 5.83971E+01 2.89952E+02 P- 1 7.79006E+02 2.11177E+01 6.37320E-02 5.05489E-03 4.78949E-04 5.28739E-05 2 1.78266E+02 7.69565E+00 1.90421E-01 4.22736E-02 1.04393E-02 2.83877E-03 3 4.26577E+01 3.13678E+00 4.55671E-01 2.36369E-01 1.34504E-01 8.33196E-02 4 6.48617E+00 1.11095E+00 1.19199E+00 1.61137E+00 2.42011E+00 4.02721E+00 P+ 1 4.30728E+02 1.77597E+01 7.16480E-02 6.25074E-03 6.44343E-04 7.67807E-05 2 1.00263E+02 6.83243E+00 2.04975E-01 4.87835E-02 1.28930E-02 3.74580E-03 3 2.43161E+01 2.85209E+00 4.87064E-01 2.69844E-01 1.64033E-01 1.08584E-01 4 3.65622E+00 1.00961E+00 1.29195E+00 1.89528E+00 3.09714E+00 5.62606E+00 D- 1 5.63453E+01 6.70638E+00 1.79742E-01 3.79618E-02 9.24872E-03 2.56340E-03 2 1.25773E+01 2.63139E+00 5.05219E-01 2.95886E-01 1.94087E-01 1.41591E-01 3 1.04451E+00 6.71827E-01 1.95672E+00 4.61264E+00 1.29494E+01 4.30008E+01 D+ 1 5.22347E+01 6.50221E+00 1.84233E-01 3.97532E-02 9.87656E-03 2.78835E-03 2 1.16280E+01 2.55983E+00 5.16444E-01 3.08989E-01 2.07074E-01 1.54365E-01 3 9.37881E-01 6.45352E-01 2.03351E+00 4.99104E+00 1.46148E+01 5.06740E+01 F- 1 5.67083E+00 2.11332E+00 5.93699E-01 4.37759E-01 3.96629E-01 4.36373E-01 F+ 1 5.50583E+00 2.08301E+00 6.02692E-01 4.51674E-01 4.16600E-01 4.67426E-01 ***************************************************************************************** ***************************************************************************************** Re [Xe]6s(2)4f(14)5d(5) TW-Mod set18 (44s44p36d32f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 75.0 Atomic Mass = 187.0 Nuclear Radius = 1.305358E-04 Speed of Light = 137.0359955 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 0.02380952 0.0 0.0 0.0 4.0 1.0 0.0 0.0 2 0.23809524 0.0 0.0 0.0 3.0 2.0 0.0 0.0 3 0.47619048 0.0 0.0 0.0 2.0 3.0 0.0 0.0 4 0.23809524 0.0 0.0 0.0 1.0 4.0 0.0 0.0 5 0.02380952 0.0 0.0 0.0 0.0 5.0 0.0 0.0 ENERGIES Total Energy = -1.67075951648156E+04 Mass Energy = -1.67029502724571E+04 Kinetic Energy = 3.55823570299785E+04 Potential Energy = -3.55870019223370E+04 NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 2.4700000E+08 1.0000000E+00 1.0000000E+00 2 1.3984373E+08 1.0000000E+00 1.0000000E+00 3 7.9175181E+07 1.0000000E+00 1.0000000E+00 4 4.4826530E+07 1.0000000E+00 1.0000000E+00 5 2.5379390E+07 1.0000000E+00 1.0000000E+00 6 1.4369023E+07 1.0000000E+00 1.0000000E+00 7 8.1352946E+06 1.0000000E+00 1.0000000E+00 8 4.6059513E+06 1.0000000E+00 1.0000000E+00 9 2.6077466E+06 1.0000000E+00 1.0000000E+00 10 1.4764252E+06 1.0000000E+00 1.0000000E+00 11 8.3590612E+05 1.0000000E+00 1.0000000E+00 12 4.7326410E+05 1.0000000E+00 1.0000000E+00 13 2.6794744E+05 1.0000000E+00 1.0000000E+00 14 1.5170352E+05 1.0000000E+00 1.0000000E+00 15 8.5889827E+04 1.0000000E+00 1.0000000E+00 16 4.8628154E+04 1.0000000E+00 1.0000000E+00 17 2.7531751E+04 1.0000000E+00 1.0000000E+00 18 1.5587623E+04 1.0000000E+00 1.0000000E+00 19 8.8252283E+03 1.0000000E+00 1.0000000E+00 20 4.9965703E+03 1.0000000E+00 1.0000000E+00 21 2.8289030E+03 1.0000000E+00 1.0000000E+00 22 1.6016371E+03 1.0000000E+00 1.0000000E+00 23 9.0679719E+02 1.0000000E+00 1.0000000E+00 24 5.1340042E+02 1.0000000E+00 1.0000000E+00 25 2.9067138E+02 1.0000000E+00 1.0000000E+00 26 1.6456911E+02 1.0000000E+00 1.0000000E+00 27 9.3173924E+01 1.0000000E+00 1.0000000E+00 28 5.2752184E+01 1.0000000E+00 1.0000000E+00 29 2.9866649E+01 1.0000000E+00 1.0000000E+00 30 1.6909570E+01 1.0000000E+00 1.0000000E+00 31 9.5736734E+00 1.0000000E+00 1.0000000E+00 32 5.4203167E+00 1.0000000E+00 1.0000000E+00 33 3.0688151E+00 1.0000000E+00 1.0000000E+00 34 1.7374678E+00 1.0000000E+00 1.0000000E+00 35 9.8370036E-01 1.0000000E+00 1.0000000E+00 36 5.5694061E-01 1.0000000E+00 1.0000000E+00 37 3.1532248E-01 1.0000000E+00 1.0000000E+00 38 1.7852580E-01 1.0000000E+00 1.0000000E+00 39 1.0107577E-01 1.0000000E+00 1.0000000E+00 40 5.7225962E-02 1.0000000E+00 1.0000000E+00 41 3.2399564E-02 1.0000000E+00 1.0000000E+00 42 1.8343627E-02 1.0000000E+00 1.0000000E+00 43 1.0385592E-02 1.0000000E+00 1.0000000E+00 44 5.8800000E-03 1.0000000E+00 1.0000000E+00 P- 1 2.4950000E+08 1.0000000E+00 1.0000000E+00 2 1.3985048E+08 1.0000000E+00 1.0000000E+00 3 7.8389406E+07 1.0000000E+00 1.0000000E+00 4 4.3939063E+07 1.0000000E+00 1.0000000E+00 5 2.4628854E+07 1.0000000E+00 1.0000000E+00 6 1.3805038E+07 1.0000000E+00 1.0000000E+00 7 7.7380410E+06 1.0000000E+00 1.0000000E+00 8 4.3373497E+06 1.0000000E+00 1.0000000E+00 9 2.4311841E+06 1.0000000E+00 1.0000000E+00 10 1.3627345E+06 1.0000000E+00 1.0000000E+00 11 7.6384401E+05 1.0000000E+00 1.0000000E+00 12 4.2815211E+05 1.0000000E+00 1.0000000E+00 13 2.3998909E+05 1.0000000E+00 1.0000000E+00 14 1.3451940E+05 1.0000000E+00 1.0000000E+00 15 7.5401213E+04 1.0000000E+00 1.0000000E+00 16 4.2264112E+04 1.0000000E+00 1.0000000E+00 17 2.3690005E+04 1.0000000E+00 1.0000000E+00 18 1.3278792E+04 1.0000000E+00 1.0000000E+00 19 7.4430679E+03 1.0000000E+00 1.0000000E+00 20 4.1720105E+03 1.0000000E+00 1.0000000E+00 21 2.3385077E+03 1.0000000E+00 1.0000000E+00 22 1.3107873E+03 1.0000000E+00 1.0000000E+00 23 7.3472638E+02 1.0000000E+00 1.0000000E+00 24 4.1183101E+02 1.0000000E+00 1.0000000E+00 25 2.3084074E+02 1.0000000E+00 1.0000000E+00 26 1.2939154E+02 1.0000000E+00 1.0000000E+00 27 7.2526928E+01 1.0000000E+00 1.0000000E+00 28 4.0653009E+01 1.0000000E+00 1.0000000E+00 29 2.2786945E+01 1.0000000E+00 1.0000000E+00 30 1.2772606E+01 1.0000000E+00 1.0000000E+00 31 7.1593392E+00 1.0000000E+00 1.0000000E+00 32 4.0129740E+00 1.0000000E+00 1.0000000E+00 33 2.2493641E+00 1.0000000E+00 1.0000000E+00 34 1.2608203E+00 1.0000000E+00 1.0000000E+00 35 7.0671871E-01 1.0000000E+00 1.0000000E+00 36 3.9613207E-01 1.0000000E+00 1.0000000E+00 37 2.2204112E-01 1.0000000E+00 1.0000000E+00 38 1.2445915E-01 1.0000000E+00 1.0000000E+00 39 6.9762212E-02 1.0000000E+00 1.0000000E+00 40 3.9103322E-02 1.0000000E+00 1.0000000E+00 41 2.1918310E-02 1.0000000E+00 1.0000000E+00 42 1.2285716E-02 1.0000000E+00 1.0000000E+00 43 6.8864261E-03 1.0000000E+00 1.0000000E+00 44 3.8600000E-03 1.0000000E+00 1.0000000E+00 P+ 1 2.0100000E+07 1.0000000E+00 1.0000000E+00 2 1.1922144E+07 1.0000000E+00 1.0000000E+00 3 7.0715183E+06 1.0000000E+00 1.0000000E+00 4 4.1944110E+06 1.0000000E+00 1.0000000E+00 5 2.4878792E+06 1.0000000E+00 1.0000000E+00 6 1.4756644E+06 1.0000000E+00 1.0000000E+00 7 8.7527777E+05 1.0000000E+00 1.0000000E+00 8 5.1916357E+05 1.0000000E+00 1.0000000E+00 9 3.0793745E+05 1.0000000E+00 1.0000000E+00 10 1.8265048E+05 1.0000000E+00 1.0000000E+00 11 1.0833758E+05 1.0000000E+00 1.0000000E+00 12 6.4259514E+04 1.0000000E+00 1.0000000E+00 13 3.8114984E+04 1.0000000E+00 1.0000000E+00 14 2.2607579E+04 1.0000000E+00 1.0000000E+00 15 1.3409493E+04 1.0000000E+00 1.0000000E+00 16 7.9537267E+03 1.0000000E+00 1.0000000E+00 17 4.7176853E+03 1.0000000E+00 1.0000000E+00 18 2.7982549E+03 1.0000000E+00 1.0000000E+00 19 1.6597611E+03 1.0000000E+00 1.0000000E+00 20 9.8447319E+02 1.0000000E+00 1.0000000E+00 21 5.8393190E+02 1.0000000E+00 1.0000000E+00 22 3.4635424E+02 1.0000000E+00 1.0000000E+00 23 2.0543707E+02 1.0000000E+00 1.0000000E+00 24 1.2185325E+02 1.0000000E+00 1.0000000E+00 25 7.2276219E+01 1.0000000E+00 1.0000000E+00 26 4.2870025E+01 1.0000000E+00 1.0000000E+00 27 2.5427991E+01 1.0000000E+00 1.0000000E+00 28 1.5082396E+01 1.0000000E+00 1.0000000E+00 29 8.9459951E+00 1.0000000E+00 1.0000000E+00 30 5.3062409E+00 1.0000000E+00 1.0000000E+00 31 3.1473517E+00 1.0000000E+00 1.0000000E+00 32 1.8668249E+00 1.0000000E+00 1.0000000E+00 33 1.1072913E+00 1.0000000E+00 1.0000000E+00 34 6.5678041E-01 1.0000000E+00 1.0000000E+00 35 3.8956371E-01 1.0000000E+00 1.0000000E+00 36 2.3106640E-01 1.0000000E+00 1.0000000E+00 37 1.3705507E-01 1.0000000E+00 1.0000000E+00 38 8.1293050E-02 1.0000000E+00 1.0000000E+00 39 4.8218281E-02 1.0000000E+00 1.0000000E+00 40 2.8600263E-02 1.0000000E+00 1.0000000E+00 41 1.6964003E-02 1.0000000E+00 1.0000000E+00 42 1.0062054E-02 1.0000000E+00 1.0000000E+00 43 5.9682218E-03 1.0000000E+00 1.0000000E+00 44 3.5400000E-03 1.0000000E+00 1.0000000E+00 D- 1 8.2000000E+05 1.0000000E+00 1.0000000E+00 2 4.7626832E+05 1.0000000E+00 1.0000000E+00 3 2.7662380E+05 1.0000000E+00 1.0000000E+00 4 1.6066726E+05 1.0000000E+00 1.0000000E+00 5 9.3317959E+04 1.0000000E+00 1.0000000E+00 6 5.4200473E+04 1.0000000E+00 1.0000000E+00 7 3.1480449E+04 1.0000000E+00 1.0000000E+00 8 1.8284318E+04 1.0000000E+00 1.0000000E+00 9 1.0619807E+04 1.0000000E+00 1.0000000E+00 10 6.1681434E+03 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1.0000000E+00 1.0000000E+00 33 2.3068794E-02 1.0000000E+00 1.0000000E+00 34 1.3398703E-02 1.0000000E+00 1.0000000E+00 35 7.7821678E-03 1.0000000E+00 1.0000000E+00 36 4.5200000E-03 1.0000000E+00 1.0000000E+00 D+ 1 1.6500000E+05 1.0000000E+00 1.0000000E+00 2 9.9977070E+04 1.0000000E+00 1.0000000E+00 3 6.0578269E+04 1.0000000E+00 1.0000000E+00 4 3.6705684E+04 1.0000000E+00 1.0000000E+00 5 2.2240768E+04 1.0000000E+00 1.0000000E+00 6 1.3476162E+04 1.0000000E+00 1.0000000E+00 7 8.1654983E+03 1.0000000E+00 1.0000000E+00 8 4.9476521E+03 1.0000000E+00 1.0000000E+00 9 2.9978894E+03 1.0000000E+00 1.0000000E+00 10 1.8164861E+03 1.0000000E+00 1.0000000E+00 11 1.1006482E+03 1.0000000E+00 1.0000000E+00 12 6.6690656E+02 1.0000000E+00 1.0000000E+00 13 4.0409311E+02 1.0000000E+00 1.0000000E+00 14 2.4484876E+02 1.0000000E+00 1.0000000E+00 15 1.4835916E+02 1.0000000E+00 1.0000000E+00 16 8.9894024E+01 1.0000000E+00 1.0000000E+00 17 5.4468734E+01 1.0000000E+00 1.0000000E+00 18 3.3003784E+01 1.0000000E+00 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1.5436341E-02 -6.2377130E-03 -1.5241487E-03 55 7.3076603E-03 2.0526465E-03 8.7875724E-04 56 1.9511277E-03 8.3489446E-03 2.6598824E-03 57 2.5571516E-04 9.2804412E-03 2.9032247E-03 58 2.5862698E-05 6.0526572E-03 1.7472698E-03 59 2.4872201E-06 2.3745053E-03 -1.4959581E-04 60 1.6897220E-06 5.4288307E-04 -1.6126673E-03 61 -4.7249048E-07 6.6541875E-05 -2.1576062E-03 62 3.4359487E-07 8.2632408E-06 -1.9579748E-03 63 -2.2352924E-07 7.1683376E-07 -1.4105057E-03 64 1.1632457E-07 8.5893126E-07 -8.4149103E-04 65 -7.7202423E-08 -2.8755589E-08 -4.0878901E-04 66 4.0807774E-08 2.0676354E-07 -1.4433165E-04 67 -2.4123790E-08 -6.2794702E-08 -2.9679440E-05 68 1.2888936E-08 4.2983414E-08 -2.3612266E-06 69 -6.5166565E-09 -2.0891606E-08 -6.7112772E-08 70 2.8865052E-09 9.1044636E-09 1.2040903E-08 71 -9.9602276E-10 -3.0556788E-09 -4.2300847E-09 72 1.9848093E-10 5.8414364E-10 8.1228572E-10 4F- -2.2791833E+00 ------------ *** Large-Component *** 1 2.0035388E-06 2 -2.2007741E-06 3 8.0915002E-06 4 1.2662319E-06 5 2.7319161E-05 6 4.8289535E-05 7 1.6058481E-04 8 4.1467114E-04 9 1.1355929E-03 10 2.9612087E-03 11 7.5238758E-03 12 1.7461779E-02 13 3.6150548E-02 14 6.8723455E-02 15 1.1628402E-01 16 1.6533764E-01 17 1.9944728E-01 18 2.0975465E-01 19 1.9225160E-01 20 1.5202567E-01 21 1.0302469E-01 22 5.8634292E-02 23 2.6962464E-02 24 9.5321925E-03 25 2.5187818E-03 26 5.3425446E-04 27 1.1997115E-04 28 2.3833181E-05 29 4.7383993E-06 30 -2.7658584E-07 31 2.5638811E-07 32 -5.8239248E-08 *** Small-Component *** 33 5.7830997E-07 34 -1.8996709E-07 35 1.9306356E-06 36 2.0130305E-06 37 7.4280791E-06 38 1.5897637E-05 39 3.9673639E-05 40 9.1334356E-05 41 2.0518646E-04 42 4.4480029E-04 43 9.2381819E-04 44 1.7500125E-03 45 2.9419724E-03 46 4.5316999E-03 47 6.2016313E-03 48 7.1260309E-03 49 6.9415925E-03 50 5.8931170E-03 51 4.3587529E-03 52 2.7812075E-03 53 1.5205326E-03 54 6.9816935E-04 55 2.5891834E-04 56 7.3839609E-05 57 1.5699567E-05 58 2.6879265E-06 59 4.7228921E-07 60 7.8825274E-08 61 8.1478906E-09 62 -6.1687544E-10 63 6.9905649E-11 64 -5.7902666E-10 4F+ -2.1801203E+00 ------------ *** Large-Component *** 1 -8.5676254E-07 2 3.9968951E-07 3 -4.4503786E-06 4 -5.3931322E-06 5 -2.5819075E-05 6 -6.6653899E-05 7 -2.0563251E-04 8 -5.7114300E-04 9 -1.5622603E-03 10 -4.0999309E-03 11 -1.0167099E-02 12 -2.2603992E-02 13 -4.5262767E-02 14 -8.2876984E-02 15 -1.3149094E-01 16 -1.7560899E-01 17 -2.0251122E-01 18 -2.0496433E-01 19 -1.8062590E-01 20 -1.3766228E-01 21 -9.0176454E-02 22 -4.9607402E-02 23 -2.2026232E-02 24 -7.5386413E-03 25 -1.9570172E-03 26 -4.2895316E-04 27 -1.0194998E-04 28 -2.1186018E-05 29 -3.8228023E-06 30 5.3507881E-08 31 -1.3820871E-07 32 3.0682206E-08 *** Small-Component *** 33 -6.2493519E-07 34 1.6492617E-07 35 -2.2813092E-06 36 -2.6479989E-06 37 -9.5996044E-06 38 -2.1050405E-05 39 -5.2795128E-05 40 -1.2058558E-04 41 -2.6895075E-04 42 -5.7546727E-04 43 -1.1603074E-03 44 -2.0939290E-03 45 -3.3991093E-03 46 -5.0428355E-03 47 -6.4780800E-03 48 -7.0012714E-03 49 -6.5318763E-03 50 -5.3477437E-03 51 -3.8118074E-03 52 -2.3496400E-03 53 -1.2447915E-03 54 -5.5381785E-04 55 -1.9886610E-04 56 -5.5047944E-05 57 -1.1555099E-05 58 -2.0496697E-06 59 -3.9294971E-07 60 -6.6727168E-08 61 -9.3065950E-09 62 -8.3089577E-11 63 -1.4696999E-10 64 2.1340177E-11 RADIAL MOMENTS Sym Orb

S+ 1 1.90116E+04 8.87085E+01 1.80365E-02 4.47936E-04 1.41833E-05 5.46380E-07 2 2.60738E+03 2.16453E+01 7.55393E-02 6.81161E-03 7.00763E-04 8.12309E-05 3 5.88796E+02 7.96060E+00 1.96480E-01 4.42903E-02 1.09877E-02 2.97232E-03 4 1.44472E+02 3.32508E+00 4.40677E-01 2.19264E-01 1.18879E-01 6.96623E-02 5 2.52406E+01 1.27674E+00 1.05061E+00 1.23968E+00 1.60422E+00 2.26595E+00 6 2.14130E+00 3.86559E-01 3.27701E+00 1.23483E+01 5.27248E+01 2.53621E+02 P- 1 8.19998E+02 2.15649E+01 6.25427E-02 4.87186E-03 4.53524E-04 4.92087E-05 2 1.88426E+02 7.86098E+00 1.86848E-01 4.07128E-02 9.86780E-03 2.63352E-03 3 4.54026E+01 3.21201E+00 4.45943E-01 2.26363E-01 1.25995E-01 7.63015E-02 4 7.12925E+00 1.15298E+00 1.15178E+00 1.50337E+00 2.17732E+00 3.48927E+00 P+ 1 4.44115E+02 1.80314E+01 7.05755E-02 6.06518E-03 6.15868E-04 7.22881E-05 2 1.03820E+02 6.95099E+00 2.01591E-01 4.71906E-02 1.22664E-02 3.50457E-03 3 2.53684E+01 2.91180E+00 4.77501E-01 2.59310E-01 1.54437E-01 1.00101E-01 4 3.94537E+00 1.04596E+00 1.24969E+00 1.77194E+00 2.79505E+00 4.89451E+00 D- 1 5.83828E+01 6.82589E+00 1.76589E-01 3.66378E-02 8.76745E-03 2.38642E-03 2 1.31754E+01 2.69367E+00 4.93594E-01 2.82252E-01 1.80577E-01 1.28323E-01 3 1.19914E+00 7.17897E-01 1.83013E+00 4.01388E+00 1.04314E+01 3.19604E+01 D+ 1 5.40012E+01 6.61204E+00 1.81131E-01 3.84176E-02 9.38015E-03 2.60202E-03 2 1.21566E+01 2.61883E+00 5.04752E-01 2.94957E-01 1.92848E-01 1.40069E-01 3 1.07316E+00 6.88707E-01 1.90471E+00 4.35838E+00 1.18474E+01 3.80369E+01 F- 1 6.06151E+00 2.19080E+00 5.68832E-01 3.98724E-01 3.40620E-01 3.50580E-01 F+ 1 5.88645E+00 2.15995E+00 5.77096E-01 4.10733E-01 3.56691E-01 3.73731E-01 ***************************************************************************************** ***************************************************************************************** Os [Xe]6s(2)4f(14)5d(6) TW-Mod set18 (44s44p36d32f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 76.0 Atomic Mass = 192.0 Nuclear Radius = 1.315662E-04 Speed of Light = 137.0359955 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 0.07142857 0.0 0.0 0.0 4.0 2.0 0.0 0.0 2 0.38095238 0.0 0.0 0.0 3.0 3.0 0.0 0.0 3 0.42857143 0.0 0.0 0.0 2.0 4.0 0.0 0.0 4 0.11428571 0.0 0.0 0.0 1.0 5.0 0.0 0.0 5 0.00476190 0.0 0.0 0.0 0.0 6.0 0.0 0.0 ENERGIES Total Energy = -1.72710539351436E+04 Mass Energy = -1.72658838051442E+04 Kinetic Energy = 3.68551555532531E+04 Potential Energy = -3.68603256832525E+04 NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 2.4700000E+08 1.0000000E+00 1.0000000E+00 2 1.3984373E+08 1.0000000E+00 1.0000000E+00 3 7.9175181E+07 1.0000000E+00 1.0000000E+00 4 4.4826530E+07 1.0000000E+00 1.0000000E+00 5 2.5379390E+07 1.0000000E+00 1.0000000E+00 6 1.4369023E+07 1.0000000E+00 1.0000000E+00 7 8.1352946E+06 1.0000000E+00 1.0000000E+00 8 4.6059513E+06 1.0000000E+00 1.0000000E+00 9 2.6077466E+06 1.0000000E+00 1.0000000E+00 10 1.4764252E+06 1.0000000E+00 1.0000000E+00 11 8.3590612E+05 1.0000000E+00 1.0000000E+00 12 4.7326410E+05 1.0000000E+00 1.0000000E+00 13 2.6794744E+05 1.0000000E+00 1.0000000E+00 14 1.5170352E+05 1.0000000E+00 1.0000000E+00 15 8.5889827E+04 1.0000000E+00 1.0000000E+00 16 4.8628154E+04 1.0000000E+00 1.0000000E+00 17 2.7531751E+04 1.0000000E+00 1.0000000E+00 18 1.5587623E+04 1.0000000E+00 1.0000000E+00 19 8.8252283E+03 1.0000000E+00 1.0000000E+00 20 4.9965703E+03 1.0000000E+00 1.0000000E+00 21 2.8289030E+03 1.0000000E+00 1.0000000E+00 22 1.6016371E+03 1.0000000E+00 1.0000000E+00 23 9.0679719E+02 1.0000000E+00 1.0000000E+00 24 5.1340042E+02 1.0000000E+00 1.0000000E+00 25 2.9067138E+02 1.0000000E+00 1.0000000E+00 26 1.6456911E+02 1.0000000E+00 1.0000000E+00 27 9.3173924E+01 1.0000000E+00 1.0000000E+00 28 5.2752184E+01 1.0000000E+00 1.0000000E+00 29 2.9866649E+01 1.0000000E+00 1.0000000E+00 30 1.6909570E+01 1.0000000E+00 1.0000000E+00 31 9.5736734E+00 1.0000000E+00 1.0000000E+00 32 5.4203167E+00 1.0000000E+00 1.0000000E+00 33 3.0688151E+00 1.0000000E+00 1.0000000E+00 34 1.7374678E+00 1.0000000E+00 1.0000000E+00 35 9.8370036E-01 1.0000000E+00 1.0000000E+00 36 5.5694061E-01 1.0000000E+00 1.0000000E+00 37 3.1532248E-01 1.0000000E+00 1.0000000E+00 38 1.7852580E-01 1.0000000E+00 1.0000000E+00 39 1.0107577E-01 1.0000000E+00 1.0000000E+00 40 5.7225962E-02 1.0000000E+00 1.0000000E+00 41 3.2399564E-02 1.0000000E+00 1.0000000E+00 42 1.8343627E-02 1.0000000E+00 1.0000000E+00 43 1.0385592E-02 1.0000000E+00 1.0000000E+00 44 5.8800000E-03 1.0000000E+00 1.0000000E+00 P- 1 2.4950000E+08 1.0000000E+00 1.0000000E+00 2 1.3985048E+08 1.0000000E+00 1.0000000E+00 3 7.8389406E+07 1.0000000E+00 1.0000000E+00 4 4.3939063E+07 1.0000000E+00 1.0000000E+00 5 2.4628854E+07 1.0000000E+00 1.0000000E+00 6 1.3805038E+07 1.0000000E+00 1.0000000E+00 7 7.7380410E+06 1.0000000E+00 1.0000000E+00 8 4.3373497E+06 1.0000000E+00 1.0000000E+00 9 2.4311841E+06 1.0000000E+00 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47 6.8356410E-03 48 7.2684721E-03 49 6.6832360E-03 50 5.3683574E-03 51 3.7162241E-03 52 2.1971923E-03 53 1.0991646E-03 54 4.5320637E-04 55 1.4784798E-04 56 3.6665616E-05 57 7.0801130E-06 58 1.2933887E-06 59 2.5919477E-07 60 4.1428557E-08 61 4.8707546E-09 62 5.9462431E-11 63 4.2630651E-11 64 -2.4845668E-12 RADIAL MOMENTS Sym Orb

S+ 1 1.98649E+04 9.04058E+01 1.77344E-02 4.33465E-04 1.35151E-05 5.12840E-07 2 2.74554E+03 2.21026E+01 7.42149E-02 6.57832E-03 6.65365E-04 7.58354E-05 3 6.21963E+02 8.12884E+00 1.92961E-01 4.27268E-02 1.04119E-02 2.76649E-03 4 1.53567E+02 3.40143E+00 4.31859E-01 2.10568E-01 1.11843E-01 6.41821E-02 5 2.75084E+01 1.31854E+00 1.02038E+00 1.16894E+00 1.46751E+00 2.00927E+00 6 2.36589E+00 4.00282E-01 3.17306E+00 1.15914E+01 4.80397E+01 2.24568E+02 P- 1 8.63318E+02 2.20208E+01 6.13819E-02 4.69656E-03 4.29613E-04 4.58231E-05 2 1.99190E+02 8.02885E+00 1.83376E-01 3.92244E-02 9.33286E-03 2.44497E-03 3 4.83317E+01 3.28861E+00 4.36507E-01 2.16867E-01 1.18097E-01 6.99329E-02 4 7.81659E+00 1.19505E+00 1.11438E+00 1.40647E+00 1.96742E+00 3.04162E+00 P+ 1 4.57750E+02 1.83038E+01 6.95324E-02 5.88744E-03 5.89003E-04 6.81131E-05 2 1.07456E+02 7.06996E+00 1.98309E-01 4.56713E-02 1.16785E-02 3.28198E-03 3 2.64561E+01 2.97218E+00 4.68230E-01 2.49299E-01 1.45503E-01 9.23693E-02 4 4.24299E+00 1.08198E+00 1.21061E+00 1.66182E+00 2.53495E+00 4.28769E+00 D- 1 6.04644E+01 6.94577E+00 1.73538E-01 3.53791E-02 8.31797E-03 2.22407E-03 2 1.37941E+01 2.75656E+00 4.82402E-01 2.69446E-01 1.68213E-01 1.16506E-01 3 1.35529E+00 7.61446E-01 1.72568E+00 3.55414E+00 8.63756E+00 2.46764E+01 D+ 1 5.57982E+01 6.72193E+00 1.78130E-01 3.71475E-02 8.91614E-03 2.43086E-03 2 1.27015E+01 2.67833E+00 4.93500E-01 2.81778E-01 1.79825E-01 1.27332E-01 3 1.20891E+00 7.29564E-01 1.79837E+00 3.87126E+00 9.86498E+00 2.96249E+01 F- 1 6.45772E+00 2.26655E+00 5.46682E-01 3.65896E-01 2.96461E-01 2.87549E-01 F+ 1 6.27148E+00 2.23497E+00 5.54393E-01 3.76496E-01 3.09794E-01 3.05504E-01 ***************************************************************************************** ***************************************************************************************** Ir [Xe]6s(2)4f(14)5d(7) TW-Mod set18 (44s44p36d32f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 77.0 Atomic Mass = 193.0 Nuclear Radius = 1.317701E-04 Speed of Light = 137.0359955 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 0.16666667 0.0 0.0 0.0 4.0 3.0 0.0 0.0 2 0.50000000 0.0 0.0 0.0 3.0 4.0 0.0 0.0 3 0.30000000 0.0 0.0 0.0 2.0 5.0 0.0 0.0 4 0.03333333 0.0 0.0 0.0 1.0 6.0 0.0 0.0 ENERGIES Total Energy = -1.78467565512222E+04 Mass Energy = -1.78410623120987E+04 Kinetic Energy = 3.81611913782110E+04 Potential Energy = -3.81668856173345E+04 NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 2.4700000E+08 1.0000000E+00 1.0000000E+00 2 1.3984373E+08 1.0000000E+00 1.0000000E+00 3 7.9175181E+07 1.0000000E+00 1.0000000E+00 4 4.4826530E+07 1.0000000E+00 1.0000000E+00 5 2.5379390E+07 1.0000000E+00 1.0000000E+00 6 1.4369023E+07 1.0000000E+00 1.0000000E+00 7 8.1352946E+06 1.0000000E+00 1.0000000E+00 8 4.6059513E+06 1.0000000E+00 1.0000000E+00 9 2.6077466E+06 1.0000000E+00 1.0000000E+00 10 1.4764252E+06 1.0000000E+00 1.0000000E+00 11 8.3590612E+05 1.0000000E+00 1.0000000E+00 12 4.7326410E+05 1.0000000E+00 1.0000000E+00 13 2.6794744E+05 1.0000000E+00 1.0000000E+00 14 1.5170352E+05 1.0000000E+00 1.0000000E+00 15 8.5889827E+04 1.0000000E+00 1.0000000E+00 16 4.8628154E+04 1.0000000E+00 1.0000000E+00 17 2.7531751E+04 1.0000000E+00 1.0000000E+00 18 1.5587623E+04 1.0000000E+00 1.0000000E+00 19 8.8252283E+03 1.0000000E+00 1.0000000E+00 20 4.9965703E+03 1.0000000E+00 1.0000000E+00 21 2.8289030E+03 1.0000000E+00 1.0000000E+00 22 1.6016371E+03 1.0000000E+00 1.0000000E+00 23 9.0679719E+02 1.0000000E+00 1.0000000E+00 24 5.1340042E+02 1.0000000E+00 1.0000000E+00 25 2.9067138E+02 1.0000000E+00 1.0000000E+00 26 1.6456911E+02 1.0000000E+00 1.0000000E+00 27 9.3173924E+01 1.0000000E+00 1.0000000E+00 28 5.2752184E+01 1.0000000E+00 1.0000000E+00 29 2.9866649E+01 1.0000000E+00 1.0000000E+00 30 1.6909570E+01 1.0000000E+00 1.0000000E+00 31 9.5736734E+00 1.0000000E+00 1.0000000E+00 32 5.4203167E+00 1.0000000E+00 1.0000000E+00 33 3.0688151E+00 1.0000000E+00 1.0000000E+00 34 1.7374678E+00 1.0000000E+00 1.0000000E+00 35 9.8370036E-01 1.0000000E+00 1.0000000E+00 36 5.5694061E-01 1.0000000E+00 1.0000000E+00 37 3.1532248E-01 1.0000000E+00 1.0000000E+00 38 1.7852580E-01 1.0000000E+00 1.0000000E+00 39 1.0107577E-01 1.0000000E+00 1.0000000E+00 40 5.7225962E-02 1.0000000E+00 1.0000000E+00 41 3.2399564E-02 1.0000000E+00 1.0000000E+00 42 1.8343627E-02 1.0000000E+00 1.0000000E+00 43 1.0385592E-02 1.0000000E+00 1.0000000E+00 44 5.8800000E-03 1.0000000E+00 1.0000000E+00 P- 1 2.4950000E+08 1.0000000E+00 1.0000000E+00 2 1.3985048E+08 1.0000000E+00 1.0000000E+00 3 7.8389406E+07 1.0000000E+00 1.0000000E+00 4 4.3939063E+07 1.0000000E+00 1.0000000E+00 5 2.4628854E+07 1.0000000E+00 1.0000000E+00 6 1.3805038E+07 1.0000000E+00 1.0000000E+00 7 7.7380410E+06 1.0000000E+00 1.0000000E+00 8 4.3373497E+06 1.0000000E+00 1.0000000E+00 9 2.4311841E+06 1.0000000E+00 1.0000000E+00 10 1.3627345E+06 1.0000000E+00 1.0000000E+00 11 7.6384401E+05 1.0000000E+00 1.0000000E+00 12 4.2815211E+05 1.0000000E+00 1.0000000E+00 13 2.3998909E+05 1.0000000E+00 1.0000000E+00 14 1.3451940E+05 1.0000000E+00 1.0000000E+00 15 7.5401213E+04 1.0000000E+00 1.0000000E+00 16 4.2264112E+04 1.0000000E+00 1.0000000E+00 17 2.3690005E+04 1.0000000E+00 1.0000000E+00 18 1.3278792E+04 1.0000000E+00 1.0000000E+00 19 7.4430679E+03 1.0000000E+00 1.0000000E+00 20 4.1720105E+03 1.0000000E+00 1.0000000E+00 21 2.3385077E+03 1.0000000E+00 1.0000000E+00 22 1.3107873E+03 1.0000000E+00 1.0000000E+00 23 7.3472638E+02 1.0000000E+00 1.0000000E+00 24 4.1183101E+02 1.0000000E+00 1.0000000E+00 25 2.3084074E+02 1.0000000E+00 1.0000000E+00 26 1.2939154E+02 1.0000000E+00 1.0000000E+00 27 7.2526928E+01 1.0000000E+00 1.0000000E+00 28 4.0653009E+01 1.0000000E+00 1.0000000E+00 29 2.2786945E+01 1.0000000E+00 1.0000000E+00 30 1.2772606E+01 1.0000000E+00 1.0000000E+00 31 7.1593392E+00 1.0000000E+00 1.0000000E+00 32 4.0129740E+00 1.0000000E+00 1.0000000E+00 33 2.2493641E+00 1.0000000E+00 1.0000000E+00 34 1.2608203E+00 1.0000000E+00 1.0000000E+00 35 7.0671871E-01 1.0000000E+00 1.0000000E+00 36 3.9613207E-01 1.0000000E+00 1.0000000E+00 37 2.2204112E-01 1.0000000E+00 1.0000000E+00 38 1.2445915E-01 1.0000000E+00 1.0000000E+00 39 6.9762212E-02 1.0000000E+00 1.0000000E+00 40 3.9103322E-02 1.0000000E+00 1.0000000E+00 41 2.1918310E-02 1.0000000E+00 1.0000000E+00 42 1.2285716E-02 1.0000000E+00 1.0000000E+00 43 6.8864261E-03 1.0000000E+00 1.0000000E+00 44 3.8600000E-03 1.0000000E+00 1.0000000E+00 P+ 1 2.0100000E+07 1.0000000E+00 1.0000000E+00 2 1.1922144E+07 1.0000000E+00 1.0000000E+00 3 7.0715183E+06 1.0000000E+00 1.0000000E+00 4 4.1944110E+06 1.0000000E+00 1.0000000E+00 5 2.4878792E+06 1.0000000E+00 1.0000000E+00 6 1.4756644E+06 1.0000000E+00 1.0000000E+00 7 8.7527777E+05 1.0000000E+00 1.0000000E+00 8 5.1916357E+05 1.0000000E+00 1.0000000E+00 9 3.0793745E+05 1.0000000E+00 1.0000000E+00 10 1.8265048E+05 1.0000000E+00 1.0000000E+00 11 1.0833758E+05 1.0000000E+00 1.0000000E+00 12 6.4259514E+04 1.0000000E+00 1.0000000E+00 13 3.8114984E+04 1.0000000E+00 1.0000000E+00 14 2.2607579E+04 1.0000000E+00 1.0000000E+00 15 1.3409493E+04 1.0000000E+00 1.0000000E+00 16 7.9537267E+03 1.0000000E+00 1.0000000E+00 17 4.7176853E+03 1.0000000E+00 1.0000000E+00 18 2.7982549E+03 1.0000000E+00 1.0000000E+00 19 1.6597611E+03 1.0000000E+00 1.0000000E+00 20 9.8447319E+02 1.0000000E+00 1.0000000E+00 21 5.8393190E+02 1.0000000E+00 1.0000000E+00 22 3.4635424E+02 1.0000000E+00 1.0000000E+00 23 2.0543707E+02 1.0000000E+00 1.0000000E+00 24 1.2185325E+02 1.0000000E+00 1.0000000E+00 25 7.2276219E+01 1.0000000E+00 1.0000000E+00 26 4.2870025E+01 1.0000000E+00 1.0000000E+00 27 2.5427991E+01 1.0000000E+00 1.0000000E+00 28 1.5082396E+01 1.0000000E+00 1.0000000E+00 29 8.9459951E+00 1.0000000E+00 1.0000000E+00 30 5.3062409E+00 1.0000000E+00 1.0000000E+00 31 3.1473517E+00 1.0000000E+00 1.0000000E+00 32 1.8668249E+00 1.0000000E+00 1.0000000E+00 33 1.1072913E+00 1.0000000E+00 1.0000000E+00 34 6.5678041E-01 1.0000000E+00 1.0000000E+00 35 3.8956371E-01 1.0000000E+00 1.0000000E+00 36 2.3106640E-01 1.0000000E+00 1.0000000E+00 37 1.3705507E-01 1.0000000E+00 1.0000000E+00 38 8.1293050E-02 1.0000000E+00 1.0000000E+00 39 4.8218281E-02 1.0000000E+00 1.0000000E+00 40 2.8600263E-02 1.0000000E+00 1.0000000E+00 41 1.6964003E-02 1.0000000E+00 1.0000000E+00 42 1.0062054E-02 1.0000000E+00 1.0000000E+00 43 5.9682218E-03 1.0000000E+00 1.0000000E+00 44 3.5400000E-03 1.0000000E+00 1.0000000E+00 D- 1 8.2000000E+05 1.0000000E+00 1.0000000E+00 2 4.7626832E+05 1.0000000E+00 1.0000000E+00 3 2.7662380E+05 1.0000000E+00 1.0000000E+00 4 1.6066726E+05 1.0000000E+00 1.0000000E+00 5 9.3317959E+04 1.0000000E+00 1.0000000E+00 6 5.4200473E+04 1.0000000E+00 1.0000000E+00 7 3.1480449E+04 1.0000000E+00 1.0000000E+00 8 1.8284318E+04 1.0000000E+00 1.0000000E+00 9 1.0619807E+04 1.0000000E+00 1.0000000E+00 10 6.1681434E+03 1.0000000E+00 1.0000000E+00 11 3.5825504E+03 1.0000000E+00 1.0000000E+00 12 2.0807991E+03 1.0000000E+00 1.0000000E+00 13 1.2085594E+03 1.0000000E+00 1.0000000E+00 14 7.0194945E+02 1.0000000E+00 1.0000000E+00 15 4.0770279E+02 1.0000000E+00 1.0000000E+00 16 2.3679991E+02 1.0000000E+00 1.0000000E+00 17 1.3753695E+02 1.0000000E+00 1.0000000E+00 18 7.9883525E+01 1.0000000E+00 1.0000000E+00 19 4.6397552E+01 1.0000000E+00 1.0000000E+00 20 2.6948395E+01 1.0000000E+00 1.0000000E+00 21 1.5652033E+01 1.0000000E+00 1.0000000E+00 22 9.0909360E+00 1.0000000E+00 1.0000000E+00 23 5.2801523E+00 1.0000000E+00 1.0000000E+00 24 3.0667918E+00 1.0000000E+00 1.0000000E+00 25 1.7812388E+00 1.0000000E+00 1.0000000E+00 26 1.0345702E+00 1.0000000E+00 1.0000000E+00 27 6.0089395E-01 1.0000000E+00 1.0000000E+00 28 3.4900823E-01 1.0000000E+00 1.0000000E+00 29 2.0270923E-01 1.0000000E+00 1.0000000E+00 30 1.1773657E-01 1.0000000E+00 1.0000000E+00 31 6.8383167E-02 1.0000000E+00 1.0000000E+00 32 3.9717971E-02 1.0000000E+00 1.0000000E+00 33 2.3068794E-02 1.0000000E+00 1.0000000E+00 34 1.3398703E-02 1.0000000E+00 1.0000000E+00 35 7.7821678E-03 1.0000000E+00 1.0000000E+00 36 4.5200000E-03 1.0000000E+00 1.0000000E+00 D+ 1 1.6500000E+05 1.0000000E+00 1.0000000E+00 2 9.9977070E+04 1.0000000E+00 1.0000000E+00 3 6.0578269E+04 1.0000000E+00 1.0000000E+00 4 3.6705684E+04 1.0000000E+00 1.0000000E+00 5 2.2240768E+04 1.0000000E+00 1.0000000E+00 6 1.3476162E+04 1.0000000E+00 1.0000000E+00 7 8.1654983E+03 1.0000000E+00 1.0000000E+00 8 4.9476521E+03 1.0000000E+00 1.0000000E+00 9 2.9978894E+03 1.0000000E+00 1.0000000E+00 10 1.8164861E+03 1.0000000E+00 1.0000000E+00 11 1.1006482E+03 1.0000000E+00 1.0000000E+00 12 6.6690656E+02 1.0000000E+00 1.0000000E+00 13 4.0409311E+02 1.0000000E+00 1.0000000E+00 14 2.4484876E+02 1.0000000E+00 1.0000000E+00 15 1.4835916E+02 1.0000000E+00 1.0000000E+00 16 8.9894024E+01 1.0000000E+00 1.0000000E+00 17 5.4468734E+01 1.0000000E+00 1.0000000E+00 18 3.3003784E+01 1.0000000E+00 1.0000000E+00 19 1.9997707E+01 1.0000000E+00 1.0000000E+00 20 1.2117043E+01 1.0000000E+00 1.0000000E+00 21 7.3419786E+00 1.0000000E+00 1.0000000E+00 22 4.4486637E+00 1.0000000E+00 1.0000000E+00 23 2.6955416E+00 1.0000000E+00 1.0000000E+00 24 1.6332869E+00 1.0000000E+00 1.0000000E+00 25 9.8964389E-01 1.0000000E+00 1.0000000E+00 26 5.9964664E-01 1.0000000E+00 1.0000000E+00 27 3.6333887E-01 1.0000000E+00 1.0000000E+00 28 2.2015488E-01 1.0000000E+00 1.0000000E+00 29 1.3339661E-01 1.0000000E+00 1.0000000E+00 30 8.0827890E-02 1.0000000E+00 1.0000000E+00 31 4.8975367E-02 1.0000000E+00 1.0000000E+00 32 2.9675234E-02 1.0000000E+00 1.0000000E+00 33 1.7980866E-02 1.0000000E+00 1.0000000E+00 34 1.0894996E-02 1.0000000E+00 1.0000000E+00 35 6.6015138E-03 1.0000000E+00 1.0000000E+00 36 4.0000000E-03 1.0000000E+00 1.0000000E+00 F- 1 9.8000000E+03 1.0000000E+00 1.0000000E+00 2 6.3777470E+03 1.0000000E+00 1.0000000E+00 3 4.1505772E+03 1.0000000E+00 1.0000000E+00 4 2.7011562E+03 1.0000000E+00 1.0000000E+00 5 1.7578868E+03 1.0000000E+00 1.0000000E+00 6 1.1440160E+03 1.0000000E+00 1.0000000E+00 7 7.4451478E+02 1.0000000E+00 1.0000000E+00 8 4.8452315E+02 1.0000000E+00 1.0000000E+00 9 3.1532307E+02 1.0000000E+00 1.0000000E+00 10 2.0520926E+02 1.0000000E+00 1.0000000E+00 11 1.3354824E+02 1.0000000E+00 1.0000000E+00 12 8.6911924E+01 1.0000000E+00 1.0000000E+00 13 5.6561455E+01 1.0000000E+00 1.0000000E+00 14 3.6809658E+01 1.0000000E+00 1.0000000E+00 15 2.3955376E+01 1.0000000E+00 1.0000000E+00 16 1.5589931E+01 1.0000000E+00 1.0000000E+00 17 1.0145779E+01 1.0000000E+00 1.0000000E+00 18 6.6027768E+00 1.0000000E+00 1.0000000E+00 19 4.2970244E+00 1.0000000E+00 1.0000000E+00 20 2.7964627E+00 1.0000000E+00 1.0000000E+00 21 1.8199114E+00 1.0000000E+00 1.0000000E+00 22 1.1843810E+00 1.0000000E+00 1.0000000E+00 23 7.7078394E-01 1.0000000E+00 1.0000000E+00 24 5.0161887E-01 1.0000000E+00 1.0000000E+00 25 3.2644880E-01 1.0000000E+00 1.0000000E+00 26 2.1244978E-01 1.0000000E+00 1.0000000E+00 27 1.3826030E-01 1.0000000E+00 1.0000000E+00 28 8.9978489E-02 1.0000000E+00 1.0000000E+00 29 5.8557147E-02 1.0000000E+00 1.0000000E+00 30 3.8108435E-02 1.0000000E+00 1.0000000E+00 31 2.4800608E-02 1.0000000E+00 1.0000000E+00 32 1.6140000E-02 1.0000000E+00 1.0000000E+00 F+ 1 7.7500000E+03 1.0000000E+00 1.0000000E+00 2 5.0688668E+03 1.0000000E+00 1.0000000E+00 3 3.3152788E+03 1.0000000E+00 1.0000000E+00 4 2.1683493E+03 1.0000000E+00 1.0000000E+00 5 1.4182031E+03 1.0000000E+00 1.0000000E+00 6 9.2757194E+02 1.0000000E+00 1.0000000E+00 7 6.0667595E+02 1.0000000E+00 1.0000000E+00 8 3.9679479E+02 1.0000000E+00 1.0000000E+00 9 2.5952257E+02 1.0000000E+00 1.0000000E+00 10 1.6974005E+02 1.0000000E+00 1.0000000E+00 11 1.1101803E+02 1.0000000E+00 1.0000000E+00 12 7.2611043E+01 1.0000000E+00 1.0000000E+00 13 4.7491059E+01 1.0000000E+00 1.0000000E+00 14 3.1061401E+01 1.0000000E+00 1.0000000E+00 15 2.0315626E+01 1.0000000E+00 1.0000000E+00 16 1.3287381E+01 1.0000000E+00 1.0000000E+00 17 8.6905763E+00 1.0000000E+00 1.0000000E+00 18 5.6840482E+00 1.0000000E+00 1.0000000E+00 19 3.7176366E+00 1.0000000E+00 1.0000000E+00 20 2.4315103E+00 1.0000000E+00 1.0000000E+00 21 1.5903228E+00 1.0000000E+00 1.0000000E+00 22 1.0401464E+00 1.0000000E+00 1.0000000E+00 23 6.8030498E-01 1.0000000E+00 1.0000000E+00 24 4.4495166E-01 1.0000000E+00 1.0000000E+00 25 2.9101945E-01 1.0000000E+00 1.0000000E+00 26 1.9034049E-01 1.0000000E+00 1.0000000E+00 27 1.2449169E-01 1.0000000E+00 1.0000000E+00 28 8.1423459E-02 1.0000000E+00 1.0000000E+00 29 5.3254797E-02 1.0000000E+00 1.0000000E+00 30 3.4831158E-02 1.0000000E+00 1.0000000E+00 31 2.2781226E-02 1.0000000E+00 1.0000000E+00 32 1.4900000E-02 1.0000000E+00 1.0000000E+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ -2.8153590E+03 -4.9771403E+02 -1.1882018E+02 -2.6643371E+01 -4.2535582E+00 -2.9936877E-01 ------------ ------------ ------------ ------------ ------------ ------------ *** Large-Component *** 1 -8.6252474E-06 3.3146122E-06 -1.5827370E-06 7.8580208E-07 -3.3337976E-07 9.6381410E-08 2 1.5169183E-05 -5.8214903E-06 2.7816489E-06 -1.3816237E-06 5.8619072E-07 -1.6946876E-07 3 7.1259823E-05 -2.7414380E-05 1.3075299E-05 -6.4873310E-06 2.7520335E-06 -7.9563184E-07 4 5.2506608E-05 -2.0230304E-05 9.6782018E-06 -4.8092833E-06 2.0406287E-06 -5.8995089E-07 5 1.7527019E-04 -6.7546974E-05 3.2217551E-05 -1.5983704E-05 6.7805294E-06 -1.9603056E-06 6 1.7745211E-04 -6.8606146E-05 3.2826407E-05 -1.6310830E-05 6.9208793E-06 -2.0008595E-06 7 3.7250288E-04 -1.4407755E-04 6.8747148E-05 -3.4107985E-05 1.4469382E-05 -4.1832411E-06 8 4.6959011E-04 -1.8241234E-04 8.7336090E-05 -4.3401008E-05 1.8416230E-05 -5.3242638E-06 9 8.1384707E-04 -3.1670692E-04 1.5124152E-04 -7.5047429E-05 3.1838154E-05 -9.2048136E-06 10 1.1501385E-03 -4.5007126E-04 2.1575126E-04 -1.0724941E-04 4.5512146E-05 -1.3158030E-05 11 1.8672659E-03 -7.3347433E-04 3.5072373E-04 -1.7407655E-04 7.3855371E-05 -2.1352835E-05 12 2.8172147E-03 -1.1146443E-03 5.3534650E-04 -2.6625364E-04 1.1299962E-04 -3.2669865E-05 13 4.5343785E-03 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1.9580384E-02 -1.0384214E-02 -2.9475508E-03 53 2.0481614E-02 -1.0499654E-02 -2.9635076E-03 54 1.4914107E-02 -5.5013038E-03 -1.4064720E-03 55 6.5545667E-03 3.3845810E-03 1.4191112E-03 56 1.6028504E-03 9.2951458E-03 3.2368455E-03 57 1.8507157E-04 9.4852437E-03 3.2842833E-03 58 2.0780935E-05 5.6259792E-03 1.6400022E-03 59 7.3843731E-07 1.9485402E-03 -6.8983108E-04 60 1.7353622E-06 3.7648766E-04 -2.1897181E-03 61 -7.9550301E-07 4.0636923E-05 -2.4841662E-03 62 4.4903871E-07 5.4618342E-06 -2.0023521E-03 63 -3.1347478E-07 1.2191716E-06 -1.2970839E-03 64 1.5995722E-07 6.7463332E-07 -6.9099466E-04 65 -1.0634612E-07 1.7054346E-07 -2.8920982E-04 66 5.7303116E-08 9.6144402E-08 -8.1251707E-05 67 -3.3540144E-08 -9.0300604E-09 -1.1789572E-05 68 1.8203310E-08 1.0084609E-08 -4.8684843E-07 69 -9.2912206E-09 -4.7561723E-09 -3.3139511E-08 70 4.1751619E-09 2.0362543E-09 1.3017423E-08 71 -1.4683085E-09 -6.6832146E-10 -4.4413642E-09 72 3.0003012E-10 1.2391873E-10 8.5152313E-10 4F- -3.1043873E+00 ------------ *** Large-Component *** 1 -2.5149451E-06 2 2.7675339E-06 3 -1.0153953E-05 4 -1.5259485E-06 5 -3.4180723E-05 6 -5.9916663E-05 7 -1.9921891E-04 8 -5.1027481E-04 9 -1.3923127E-03 10 -3.6139761E-03 11 -9.0971474E-03 12 -2.0738576E-02 13 -4.2361121E-02 14 -7.9448674E-02 15 -1.3055430E-01 16 -1.7927433E-01 17 -2.0978038E-01 18 -2.1299883E-01 19 -1.8497049E-01 20 -1.3520070E-01 21 -8.2234058E-02 22 -4.0530327E-02 23 -1.5541372E-02 24 -4.4508168E-03 25 -1.0041512E-03 26 -2.1841112E-04 27 -5.4600246E-05 28 -7.6808169E-06 29 -2.3230596E-06 30 6.6720316E-07 31 -3.0914706E-07 32 7.2538312E-08 *** Small-Component *** 33 -7.3050027E-07 34 2.4599866E-07 35 -2.4356327E-06 36 -2.4961821E-06 37 -9.3061031E-06 38 -1.9748648E-05 39 -4.9228759E-05 40 -1.1245171E-04 41 -2.5159023E-04 42 -5.4291863E-04 43 -1.1171203E-03 44 -2.0787804E-03 45 -3.4476401E-03 46 -5.2391697E-03 47 -6.9629761E-03 48 -7.7269786E-03 49 -7.3013025E-03 50 -5.9842802E-03 51 -4.1935794E-03 52 -2.4733150E-03 53 -1.2135483E-03 54 -4.8252534E-04 55 -1.4915736E-04 56 -3.4451559E-05 57 -6.2237675E-06 58 -1.0974947E-06 59 -2.0444589E-07 60 -2.7242690E-08 61 -9.1819973E-10 62 9.3651036E-10 63 5.0101055E-11 64 5.3410233E-10 4F+ -2.9830065E+00 ------------ *** Large-Component *** 1 1.0777085E-06 2 -5.1424316E-07 3 5.5956056E-06 4 6.6571624E-06 5 3.2261281E-05 6 8.2509955E-05 7 2.5431257E-04 8 7.0076508E-04 9 1.9113370E-03 10 4.9863749E-03 11 1.2210949E-02 12 2.6691611E-02 13 5.2868633E-02 14 9.4954171E-02 15 1.4583589E-01 16 1.8863990E-01 17 2.1130119E-01 18 2.0556487E-01 19 1.7047942E-01 20 1.1927140E-01 21 6.9574685E-02 22 3.2896792E-02 23 1.2102881E-02 24 3.3720296E-03 25 7.7153689E-04 26 1.8469068E-04 27 4.5643210E-05 28 8.3884338E-06 29 1.0230935E-06 30 6.0835129E-09 31 1.9676152E-08 32 -4.4535569E-09 *** Small-Component *** 33 7.8212532E-07 34 -2.1275149E-07 35 2.8587958E-06 36 3.2686487E-06 37 1.1975153E-05 38 2.6037423E-05 39 6.5246601E-05 40 1.4788996E-04 41 3.2896937E-04 42 6.9985659E-04 43 1.3935128E-03 44 2.4724837E-03 45 3.9704271E-03 46 5.7781139E-03 47 7.1850807E-03 48 7.5209502E-03 49 6.8155527E-03 50 5.3635750E-03 51 3.5977861E-03 52 2.0358011E-03 53 9.6042759E-04 54 3.6727089E-04 55 1.0927214E-04 56 2.4625045E-05 57 4.5541195E-06 58 8.8351604E-07 59 1.7521631E-07 60 2.6935745E-08 61 2.1193267E-09 62 2.6802329E-10 63 -7.5576051E-11 64 2.0152212E-11 RADIAL MOMENTS Sym Orb

S+ 1 2.07609E+04 9.21330E+01 1.74390E-02 4.19550E-04 1.28828E-05 4.81593E-07 2 2.89195E+03 2.25691E+01 7.29216E-02 6.35452E-03 6.31987E-04 7.08343E-05 3 6.57152E+02 8.29980E+00 1.89537E-01 4.12322E-02 9.87135E-03 2.57670E-03 4 1.63273E+02 3.47913E+00 4.23292E-01 2.02290E-01 1.05282E-01 5.91782E-02 5 2.99337E+01 1.36054E+00 9.91859E-01 1.10422E+00 1.34624E+00 1.78872E+00 6 2.59745E+00 4.13432E-01 3.07958E+00 1.09319E+01 4.40794E+01 2.00716E+02 P- 1 9.09178E+02 2.24856E+01 6.02484E-02 4.52855E-03 4.07106E-04 4.26928E-05 2 2.10613E+02 8.19939E+00 1.80000E-01 3.78037E-02 8.83169E-03 2.27155E-03 3 5.14602E+01 3.36654E+00 4.27357E-01 2.07857E-01 1.10766E-01 6.41534E-02 4 8.55157E+00 1.23717E+00 1.07947E+00 1.31907E+00 1.78467E+00 2.66579E+00 P+ 1 4.71638E+02 1.85770E+01 6.85177E-02 5.71709E-03 5.63637E-04 6.42295E-05 2 1.11173E+02 7.18935E+00 1.95124E-01 4.42210E-02 1.11265E-02 3.07635E-03 3 2.75790E+01 3.03313E+00 4.59247E-01 2.39793E-01 1.37190E-01 8.53252E-02 4 4.54913E+00 1.11769E+00 1.17432E+00 1.56289E+00 2.30915E+00 3.77912E+00 D- 1 6.25907E+01 7.06602E+00 1.70583E-01 3.41812E-02 7.89772E-03 2.07494E-03 2 1.44328E+01 2.81999E+00 4.71639E-01 2.57425E-01 1.56896E-01 1.05976E-01 3 1.51395E+00 8.03178E-01 1.63688E+00 3.18722E+00 7.29719E+00 1.95892E+01 D+ 1 5.76256E+01 6.83188E+00 1.75226E-01 3.59386E-02 8.48194E-03 2.27341E-03 2 1.32621E+01 2.73823E+00 4.82682E-01 2.69408E-01 1.67904E-01 1.15978E-01 3 1.34596E+00 7.68589E-01 1.70797E+00 3.48172E+00 8.37708E+00 2.37061E+01 F- 1 6.85996E+00 2.34086E+00 5.26732E-01 3.37822E-01 2.60807E-01 2.39747E-01 F+ 1 6.66149E+00 2.30838E+00 5.34013E-01 3.47337E-01 2.72128E-01 2.54100E-01 ***************************************************************************************** ***************************************************************************************** Pt [Xe]6s(1)4f(14)5d(9) TW-Mod set18 (44s44p36d32f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 78.0 Atomic Mass = 195.0 Nuclear Radius = 1.321758E-04 Speed of Light = 137.0359955 S+ P- P+ D- D+ F- F+ Number of Closed Shells 5 4 4 2 2 1 1 Open Shells 1 0 0 1 1 0 0 Conf Weight Open Shell Occupation Numbers 1 0.60000000 1.0 0.0 0.0 4.0 5.0 0.0 0.0 2 0.40000000 1.0 0.0 0.0 3.0 6.0 0.0 0.0 ENERGIES Total Energy = -1.84348808736367E+04 Mass Energy = -1.84285952644213E+04 Kinetic Energy = 3.95007503169513E+04 Potential Energy = -3.95070359261667E+04 NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 2.4700000E+08 1.0000000E+00 1.0000000E+00 2 1.3984373E+08 1.0000000E+00 1.0000000E+00 3 7.9175181E+07 1.0000000E+00 1.0000000E+00 4 4.4826530E+07 1.0000000E+00 1.0000000E+00 5 2.5379390E+07 1.0000000E+00 1.0000000E+00 6 1.4369023E+07 1.0000000E+00 1.0000000E+00 7 8.1352946E+06 1.0000000E+00 1.0000000E+00 8 4.6059513E+06 1.0000000E+00 1.0000000E+00 9 2.6077466E+06 1.0000000E+00 1.0000000E+00 10 1.4764252E+06 1.0000000E+00 1.0000000E+00 11 8.3590612E+05 1.0000000E+00 1.0000000E+00 12 4.7326410E+05 1.0000000E+00 1.0000000E+00 13 2.6794744E+05 1.0000000E+00 1.0000000E+00 14 1.5170352E+05 1.0000000E+00 1.0000000E+00 15 8.5889827E+04 1.0000000E+00 1.0000000E+00 16 4.8628154E+04 1.0000000E+00 1.0000000E+00 17 2.7531751E+04 1.0000000E+00 1.0000000E+00 18 1.5587623E+04 1.0000000E+00 1.0000000E+00 19 8.8252283E+03 1.0000000E+00 1.0000000E+00 20 4.9965703E+03 1.0000000E+00 1.0000000E+00 21 2.8289030E+03 1.0000000E+00 1.0000000E+00 22 1.6016371E+03 1.0000000E+00 1.0000000E+00 23 9.0679719E+02 1.0000000E+00 1.0000000E+00 24 5.1340042E+02 1.0000000E+00 1.0000000E+00 25 2.9067138E+02 1.0000000E+00 1.0000000E+00 26 1.6456911E+02 1.0000000E+00 1.0000000E+00 27 9.3173924E+01 1.0000000E+00 1.0000000E+00 28 5.2752184E+01 1.0000000E+00 1.0000000E+00 29 2.9866649E+01 1.0000000E+00 1.0000000E+00 30 1.6909570E+01 1.0000000E+00 1.0000000E+00 31 9.5736734E+00 1.0000000E+00 1.0000000E+00 32 5.4203167E+00 1.0000000E+00 1.0000000E+00 33 3.0688151E+00 1.0000000E+00 1.0000000E+00 34 1.7374678E+00 1.0000000E+00 1.0000000E+00 35 9.8370036E-01 1.0000000E+00 1.0000000E+00 36 5.5694061E-01 1.0000000E+00 1.0000000E+00 37 3.1532248E-01 1.0000000E+00 1.0000000E+00 38 1.7852580E-01 1.0000000E+00 1.0000000E+00 39 1.0107577E-01 1.0000000E+00 1.0000000E+00 40 5.7225962E-02 1.0000000E+00 1.0000000E+00 41 3.2399564E-02 1.0000000E+00 1.0000000E+00 42 1.8343627E-02 1.0000000E+00 1.0000000E+00 43 1.0385592E-02 1.0000000E+00 1.0000000E+00 44 5.8800000E-03 1.0000000E+00 1.0000000E+00 P- 1 2.4950000E+08 1.0000000E+00 1.0000000E+00 2 1.3985048E+08 1.0000000E+00 1.0000000E+00 3 7.8389406E+07 1.0000000E+00 1.0000000E+00 4 4.3939063E+07 1.0000000E+00 1.0000000E+00 5 2.4628854E+07 1.0000000E+00 1.0000000E+00 6 1.3805038E+07 1.0000000E+00 1.0000000E+00 7 7.7380410E+06 1.0000000E+00 1.0000000E+00 8 4.3373497E+06 1.0000000E+00 1.0000000E+00 9 2.4311841E+06 1.0000000E+00 1.0000000E+00 10 1.3627345E+06 1.0000000E+00 1.0000000E+00 11 7.6384401E+05 1.0000000E+00 1.0000000E+00 12 4.2815211E+05 1.0000000E+00 1.0000000E+00 13 2.3998909E+05 1.0000000E+00 1.0000000E+00 14 1.3451940E+05 1.0000000E+00 1.0000000E+00 15 7.5401213E+04 1.0000000E+00 1.0000000E+00 16 4.2264112E+04 1.0000000E+00 1.0000000E+00 17 2.3690005E+04 1.0000000E+00 1.0000000E+00 18 1.3278792E+04 1.0000000E+00 1.0000000E+00 19 7.4430679E+03 1.0000000E+00 1.0000000E+00 20 4.1720105E+03 1.0000000E+00 1.0000000E+00 21 2.3385077E+03 1.0000000E+00 1.0000000E+00 22 1.3107873E+03 1.0000000E+00 1.0000000E+00 23 7.3472638E+02 1.0000000E+00 1.0000000E+00 24 4.1183101E+02 1.0000000E+00 1.0000000E+00 25 2.3084074E+02 1.0000000E+00 1.0000000E+00 26 1.2939154E+02 1.0000000E+00 1.0000000E+00 27 7.2526928E+01 1.0000000E+00 1.0000000E+00 28 4.0653009E+01 1.0000000E+00 1.0000000E+00 29 2.2786945E+01 1.0000000E+00 1.0000000E+00 30 1.2772606E+01 1.0000000E+00 1.0000000E+00 31 7.1593392E+00 1.0000000E+00 1.0000000E+00 32 4.0129740E+00 1.0000000E+00 1.0000000E+00 33 2.2493641E+00 1.0000000E+00 1.0000000E+00 34 1.2608203E+00 1.0000000E+00 1.0000000E+00 35 7.0671871E-01 1.0000000E+00 1.0000000E+00 36 3.9613207E-01 1.0000000E+00 1.0000000E+00 37 2.2204112E-01 1.0000000E+00 1.0000000E+00 38 1.2445915E-01 1.0000000E+00 1.0000000E+00 39 6.9762212E-02 1.0000000E+00 1.0000000E+00 40 3.9103322E-02 1.0000000E+00 1.0000000E+00 41 2.1918310E-02 1.0000000E+00 1.0000000E+00 42 1.2285716E-02 1.0000000E+00 1.0000000E+00 43 6.8864261E-03 1.0000000E+00 1.0000000E+00 44 3.8600000E-03 1.0000000E+00 1.0000000E+00 P+ 1 2.0100000E+07 1.0000000E+00 1.0000000E+00 2 1.1922144E+07 1.0000000E+00 1.0000000E+00 3 7.0715183E+06 1.0000000E+00 1.0000000E+00 4 4.1944110E+06 1.0000000E+00 1.0000000E+00 5 2.4878792E+06 1.0000000E+00 1.0000000E+00 6 1.4756644E+06 1.0000000E+00 1.0000000E+00 7 8.7527777E+05 1.0000000E+00 1.0000000E+00 8 5.1916357E+05 1.0000000E+00 1.0000000E+00 9 3.0793745E+05 1.0000000E+00 1.0000000E+00 10 1.8265048E+05 1.0000000E+00 1.0000000E+00 11 1.0833758E+05 1.0000000E+00 1.0000000E+00 12 6.4259514E+04 1.0000000E+00 1.0000000E+00 13 3.8114984E+04 1.0000000E+00 1.0000000E+00 14 2.2607579E+04 1.0000000E+00 1.0000000E+00 15 1.3409493E+04 1.0000000E+00 1.0000000E+00 16 7.9537267E+03 1.0000000E+00 1.0000000E+00 17 4.7176853E+03 1.0000000E+00 1.0000000E+00 18 2.7982549E+03 1.0000000E+00 1.0000000E+00 19 1.6597611E+03 1.0000000E+00 1.0000000E+00 20 9.8447319E+02 1.0000000E+00 1.0000000E+00 21 5.8393190E+02 1.0000000E+00 1.0000000E+00 22 3.4635424E+02 1.0000000E+00 1.0000000E+00 23 2.0543707E+02 1.0000000E+00 1.0000000E+00 24 1.2185325E+02 1.0000000E+00 1.0000000E+00 25 7.2276219E+01 1.0000000E+00 1.0000000E+00 26 4.2870025E+01 1.0000000E+00 1.0000000E+00 27 2.5427991E+01 1.0000000E+00 1.0000000E+00 28 1.5082396E+01 1.0000000E+00 1.0000000E+00 29 8.9459951E+00 1.0000000E+00 1.0000000E+00 30 5.3062409E+00 1.0000000E+00 1.0000000E+00 31 3.1473517E+00 1.0000000E+00 1.0000000E+00 32 1.8668249E+00 1.0000000E+00 1.0000000E+00 33 1.1072913E+00 1.0000000E+00 1.0000000E+00 34 6.5678041E-01 1.0000000E+00 1.0000000E+00 35 3.8956371E-01 1.0000000E+00 1.0000000E+00 36 2.3106640E-01 1.0000000E+00 1.0000000E+00 37 1.3705507E-01 1.0000000E+00 1.0000000E+00 38 8.1293050E-02 1.0000000E+00 1.0000000E+00 39 4.8218281E-02 1.0000000E+00 1.0000000E+00 40 2.8600263E-02 1.0000000E+00 1.0000000E+00 41 1.6964003E-02 1.0000000E+00 1.0000000E+00 42 1.0062054E-02 1.0000000E+00 1.0000000E+00 43 5.9682218E-03 1.0000000E+00 1.0000000E+00 44 3.5400000E-03 1.0000000E+00 1.0000000E+00 D- 1 8.2000000E+05 1.0000000E+00 1.0000000E+00 2 4.7626832E+05 1.0000000E+00 1.0000000E+00 3 2.7662380E+05 1.0000000E+00 1.0000000E+00 4 1.6066726E+05 1.0000000E+00 1.0000000E+00 5 9.3317959E+04 1.0000000E+00 1.0000000E+00 6 5.4200473E+04 1.0000000E+00 1.0000000E+00 7 3.1480449E+04 1.0000000E+00 1.0000000E+00 8 1.8284318E+04 1.0000000E+00 1.0000000E+00 9 1.0619807E+04 1.0000000E+00 1.0000000E+00 10 6.1681434E+03 1.0000000E+00 1.0000000E+00 11 3.5825504E+03 1.0000000E+00 1.0000000E+00 12 2.0807991E+03 1.0000000E+00 1.0000000E+00 13 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*** 1 -2.8051184E-06 2 3.0905154E-06 3 -1.1326051E-05 4 -1.6594699E-06 5 -3.8071434E-05 6 -6.6404545E-05 7 -2.2088944E-04 8 -5.6332094E-04 9 -1.5348567E-03 10 -3.9738035E-03 11 -9.9522993E-03 12 -2.2486410E-02 13 -4.5653841E-02 14 -8.4981290E-02 15 -1.3753911E-01 16 -1.8571743E-01 17 -2.1413843E-01 18 -2.1334842E-01 19 -1.7971209E-01 20 -1.2573689E-01 21 -7.2395297E-02 22 -3.3584352E-02 23 -1.2156482E-02 24 -3.3640712E-03 25 -8.0249991E-04 26 -2.0414502E-04 27 -5.7434048E-05 28 -9.3573950E-06 29 -2.6376898E-06 30 6.0702523E-07 31 -2.9733186E-07 32 6.9315736E-08 *** Small-Component *** 33 -8.1747451E-07 34 2.7947153E-07 35 -2.7253015E-06 36 -2.7629453E-06 37 -1.0374638E-05 38 -2.1899366E-05 39 -5.4591426E-05 40 -1.2417313E-04 41 -2.7735774E-04 42 -5.9701211E-04 43 -1.2222112E-03 44 -2.2541755E-03 45 -3.7157414E-03 46 -5.6041488E-03 47 -7.3356580E-03 48 -8.0048243E-03 49 -7.4530134E-03 50 -5.9941089E-03 51 -4.0743001E-03 52 -2.3001258E-03 53 -1.0682694E-03 54 -3.9978905E-04 55 -1.1662566E-04 56 -2.6029746E-05 57 -4.9609366E-06 58 -1.0272357E-06 59 -2.1498108E-07 60 -3.3550541E-08 61 -1.2866264E-09 62 5.2363092E-10 63 1.8741236E-10 64 4.9448119E-10 4F+ -3.2855886E+00 ------------ *** Large-Component *** 1 1.2028147E-06 2 -5.7912221E-07 3 6.2413828E-06 4 7.3699392E-06 5 3.5876886E-05 6 9.1393260E-05 7 2.8140885E-04 8 7.7266122E-04 9 2.1042870E-03 10 5.4724631E-03 11 1.3311620E-02 12 2.8866731E-02 13 5.6872278E-02 14 1.0106893E-01 15 1.5272242E-01 16 1.9456523E-01 17 2.1478410E-01 18 2.0443143E-01 19 1.6381022E-01 20 1.0935733E-01 21 6.0287261E-02 22 2.6849210E-02 23 9.3553637E-03 24 2.5561840E-03 25 6.3709387E-04 26 1.8276646E-04 27 5.0845482E-05 28 1.1324239E-05 29 1.2772044E-06 30 2.1407113E-07 31 -4.4424965E-08 32 1.0809297E-08 *** Small-Component *** 33 8.7069183E-07 34 -2.3946011E-07 35 3.1831114E-06 36 3.6187701E-06 37 1.3305941E-05 38 2.8829951E-05 39 7.2172344E-05 40 1.6303006E-04 41 3.6214023E-04 42 7.6806709E-04 43 1.5190911E-03 44 2.6739203E-03 45 4.2712015E-03 46 6.1504274E-03 47 7.5245016E-03 48 7.7572724E-03 49 6.9279878E-03 50 5.3340954E-03 51 3.4570969E-03 52 1.8666112E-03 53 8.3222941E-04 54 2.9975773E-04 55 8.4465017E-05 56 1.8668246E-05 57 3.7598788E-06 58 8.7455924E-07 59 1.9514104E-07 60 3.6221339E-08 61 2.6877383E-09 62 7.3354217E-10 63 -1.9879106E-10 64 4.4771113E-11 RADIAL MOMENTS Sym Orb

S+ 1 2.16982E+04 9.38898E+01 1.71500E-02 4.06166E-04 1.22842E-05 4.52466E-07 2 3.04657E+03 2.30448E+01 7.16587E-02 6.13974E-03 6.00501E-04 6.61962E-05 3 6.94343E+02 8.47337E+00 1.86205E-01 3.98037E-02 9.36377E-03 2.40166E-03 4 1.73565E+02 3.55785E+00 4.14994E-01 1.94432E-01 9.91783E-02 5.46195E-02 5 3.22376E+01 1.39712E+00 9.68652E-01 1.05384E+00 1.25651E+00 1.63461E+00 6 2.51966E+00 4.06083E-01 3.13881E+00 1.14071E+01 4.72886E+01 2.22059E+02 P- 1 9.57733E+02 2.29600E+01 5.91410E-02 4.36744E-03 3.85908E-04 3.97961E-05 2 2.22734E+02 8.37263E+00 1.76717E-01 3.64474E-02 8.36192E-03 2.11197E-03 3 5.48020E+01 3.44587E+00 4.18478E-01 1.99297E-01 1.03951E-01 5.88991E-02 4 9.25198E+00 1.27391E+00 1.05123E+00 1.25157E+00 1.65054E+00 2.40450E+00 P+ 1 4.85783E+02 1.88509E+01 6.75301E-02 5.55373E-03 5.39667E-04 6.06134E-05 2 1.14969E+02 7.30911E+00 1.92035E-01 4.28362E-02 1.06078E-02 2.88625E-03 3 2.87388E+01 3.09474E+00 4.50531E-01 2.30749E-01 1.29442E-01 7.88977E-02 4 4.81233E+00 1.14734E+00 1.14628E+00 1.49008E+00 2.15155E+00 3.44354E+00 D- 1 6.47628E+01 7.18669E+00 1.67719E-01 3.30403E-02 7.50433E-03 1.93777E-03 2 1.50949E+01 2.88423E+00 4.61240E-01 2.46087E-01 1.46490E-01 9.65561E-02 3 1.59675E+00 8.22235E-01 1.61033E+00 3.11046E+00 7.13539E+00 1.93953E+01 D+ 1 5.94839E+01 6.94190E+00 1.72413E-01 3.47871E-02 8.07520E-03 2.12840E-03 2 1.38407E+01 2.79876E+00 4.72240E-01 2.57748E-01 1.56950E-01 1.05829E-01 3 1.39973E+00 7.81322E-01 1.69503E+00 3.46796E+00 8.48534E+00 2.47451E+01 F- 1 7.26631E+00 2.41340E+00 5.08869E-01 3.13997E-01 2.32342E-01 2.04102E-01 F+ 1 7.05496E+00 2.37996E+00 5.15797E-01 3.22653E-01 2.42160E-01 2.15952E-01 ***************************************************************************************** ***************************************************************************************** Au [Xe]6s(1)4f(14)5d(10) TW-Mod set18 (44s44p36d32f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 79.0 Atomic Mass = 197.0 Nuclear Radius = 1.325788E-04 Speed of Light = 137.0359955 S+ P- P+ D- D+ F- F+ Number of Closed Shells 5 4 4 3 3 1 1 Open Shells 1 0 0 0 0 0 0 Conf Weight Open Shell Occupation Numbers 1 1.00000000 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ENERGIES Total Energy = -1.90355538889714E+04 Mass Energy = -1.90286164229271E+04 Kinetic Energy = 4.08751478042198E+04 Potential Energy = -4.08820852702641E+04 NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 2.4700000E+08 1.0000000E+00 1.0000000E+00 2 1.3984373E+08 1.0000000E+00 1.0000000E+00 3 7.9175181E+07 1.0000000E+00 1.0000000E+00 4 4.4826530E+07 1.0000000E+00 1.0000000E+00 5 2.5379390E+07 1.0000000E+00 1.0000000E+00 6 1.4369023E+07 1.0000000E+00 1.0000000E+00 7 8.1352946E+06 1.0000000E+00 1.0000000E+00 8 4.6059513E+06 1.0000000E+00 1.0000000E+00 9 2.6077466E+06 1.0000000E+00 1.0000000E+00 10 1.4764252E+06 1.0000000E+00 1.0000000E+00 11 8.3590612E+05 1.0000000E+00 1.0000000E+00 12 4.7326410E+05 1.0000000E+00 1.0000000E+00 13 2.6794744E+05 1.0000000E+00 1.0000000E+00 14 1.5170352E+05 1.0000000E+00 1.0000000E+00 15 8.5889827E+04 1.0000000E+00 1.0000000E+00 16 4.8628154E+04 1.0000000E+00 1.0000000E+00 17 2.7531751E+04 1.0000000E+00 1.0000000E+00 18 1.5587623E+04 1.0000000E+00 1.0000000E+00 19 8.8252283E+03 1.0000000E+00 1.0000000E+00 20 4.9965703E+03 1.0000000E+00 1.0000000E+00 21 2.8289030E+03 1.0000000E+00 1.0000000E+00 22 1.6016371E+03 1.0000000E+00 1.0000000E+00 23 9.0679719E+02 1.0000000E+00 1.0000000E+00 24 5.1340042E+02 1.0000000E+00 1.0000000E+00 25 2.9067138E+02 1.0000000E+00 1.0000000E+00 26 1.6456911E+02 1.0000000E+00 1.0000000E+00 27 9.3173924E+01 1.0000000E+00 1.0000000E+00 28 5.2752184E+01 1.0000000E+00 1.0000000E+00 29 2.9866649E+01 1.0000000E+00 1.0000000E+00 30 1.6909570E+01 1.0000000E+00 1.0000000E+00 31 9.5736734E+00 1.0000000E+00 1.0000000E+00 32 5.4203167E+00 1.0000000E+00 1.0000000E+00 33 3.0688151E+00 1.0000000E+00 1.0000000E+00 34 1.7374678E+00 1.0000000E+00 1.0000000E+00 35 9.8370036E-01 1.0000000E+00 1.0000000E+00 36 5.5694061E-01 1.0000000E+00 1.0000000E+00 37 3.1532248E-01 1.0000000E+00 1.0000000E+00 38 1.7852580E-01 1.0000000E+00 1.0000000E+00 39 1.0107577E-01 1.0000000E+00 1.0000000E+00 40 5.7225962E-02 1.0000000E+00 1.0000000E+00 41 3.2399564E-02 1.0000000E+00 1.0000000E+00 42 1.8343627E-02 1.0000000E+00 1.0000000E+00 43 1.0385592E-02 1.0000000E+00 1.0000000E+00 44 5.8800000E-03 1.0000000E+00 1.0000000E+00 P- 1 2.4950000E+08 1.0000000E+00 1.0000000E+00 2 1.3985048E+08 1.0000000E+00 1.0000000E+00 3 7.8389406E+07 1.0000000E+00 1.0000000E+00 4 4.3939063E+07 1.0000000E+00 1.0000000E+00 5 2.4628854E+07 1.0000000E+00 1.0000000E+00 6 1.3805038E+07 1.0000000E+00 1.0000000E+00 7 7.7380410E+06 1.0000000E+00 1.0000000E+00 8 4.3373497E+06 1.0000000E+00 1.0000000E+00 9 2.4311841E+06 1.0000000E+00 1.0000000E+00 10 1.3627345E+06 1.0000000E+00 1.0000000E+00 11 7.6384401E+05 1.0000000E+00 1.0000000E+00 12 4.2815211E+05 1.0000000E+00 1.0000000E+00 13 2.3998909E+05 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1.5903228E+00 1.0000000E+00 1.0000000E+00 22 1.0401464E+00 1.0000000E+00 1.0000000E+00 23 6.8030498E-01 1.0000000E+00 1.0000000E+00 24 4.4495166E-01 1.0000000E+00 1.0000000E+00 25 2.9101945E-01 1.0000000E+00 1.0000000E+00 26 1.9034049E-01 1.0000000E+00 1.0000000E+00 27 1.2449169E-01 1.0000000E+00 1.0000000E+00 28 8.1423459E-02 1.0000000E+00 1.0000000E+00 29 5.3254797E-02 1.0000000E+00 1.0000000E+00 30 3.4831158E-02 1.0000000E+00 1.0000000E+00 31 2.2781226E-02 1.0000000E+00 1.0000000E+00 32 1.4900000E-02 1.0000000E+00 1.0000000E+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ -2.9861232E+03 -5.3218785E+02 -1.2808902E+02 -2.9139770E+01 -4.6844768E+00 -2.9167114E-01 ------------ ------------ ------------ ------------ ------------ ------------ *** Large-Component *** 1 -9.3535057E-06 3.6278990E-06 -1.7382983E-06 8.6900065E-07 -3.7529203E-07 1.0293984E-07 2 1.5008950E-05 -5.8122168E-06 2.7873957E-06 -1.3950371E-06 6.0289972E-07 -1.6540212E-07 3 8.3592079E-05 -3.2458653E-05 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4.3394409E-10 4F+ -3.7207299E+00 ------------ *** Large-Component *** 1 1.3388044E-06 2 -6.4907534E-07 3 6.9402110E-06 4 8.1475506E-06 5 3.9779427E-05 6 1.0100466E-04 7 3.1052969E-04 8 8.4987624E-04 9 2.3108414E-03 10 5.9902262E-03 11 1.4469985E-02 12 3.1141153E-02 13 6.1021129E-02 14 1.0723467E-01 15 1.5943851E-01 16 2.0017624E-01 17 2.1767018E-01 18 2.0229097E-01 19 1.5643274E-01 20 9.9696674E-02 21 5.1875437E-02 22 2.1545120E-02 23 6.9436284E-03 24 1.7982752E-03 25 4.5916714E-04 26 1.3704199E-04 27 3.5682032E-05 28 7.8063166E-06 29 4.4411823E-07 30 2.7197983E-07 31 -9.2317181E-08 32 2.1582862E-08 *** Small-Component *** 33 9.6662625E-07 34 -2.6776597E-07 35 3.5329216E-06 36 4.0008999E-06 37 1.4740282E-05 38 3.1850647E-05 39 7.9611746E-05 40 1.7928752E-04 41 3.9764701E-04 42 8.4072295E-04 43 1.6512446E-03 44 2.8845550E-03 45 4.5829144E-03 46 6.5258694E-03 47 7.8555259E-03 48 7.9810725E-03 49 7.0211900E-03 50 5.2783459E-03 51 3.3014543E-03 52 1.7017415E-03 53 7.1611626E-04 54 2.4054473E-04 55 6.2689492E-05 56 1.3134561E-05 57 2.7088257E-06 58 6.5645740E-07 59 1.3638691E-07 60 2.5363214E-08 61 5.0087454E-10 62 8.9716432E-10 63 -2.9709434E-10 64 6.3802914E-11 RADIAL MOMENTS Sym Orb

S+ 1 2.26799E+04 9.56778E+01 1.68673E-02 3.93286E-04 1.17172E-05 4.25295E-07 2 3.21010E+03 2.35304E+01 7.04244E-02 5.93347E-03 5.70773E-04 6.18903E-05 3 7.33756E+02 8.65001E+00 1.82957E-01 3.84354E-02 8.88606E-03 2.23981E-03 4 1.84551E+02 3.63818E+00 4.06913E-01 1.86931E-01 9.34698E-02 5.04437E-02 5 3.49791E+01 1.43943E+00 9.42962E-01 9.98489E-01 1.15805E+00 1.46451E+00 6 2.73310E+00 4.17332E-01 3.06095E+00 1.08646E+01 4.40554E+01 2.02638E+02 P- 1 1.00919E+03 2.34441E+01 5.80586E-02 4.21286E-03 3.65927E-04 3.71133E-05 2 2.35614E+02 8.54883E+00 1.73519E-01 3.51504E-02 7.92084E-03 1.96485E-03 3 5.83683E+01 3.52643E+00 4.09883E-01 1.91187E-01 9.76342E-02 5.41358E-02 4 1.00865E+01 1.31616E+00 1.02029E+00 1.17853E+00 1.50662E+00 2.12567E+00 P+ 1 5.00185E+02 1.91256E+01 6.65686E-02 5.39697E-03 5.16998E-04 5.72428E-05 2 1.18849E+02 7.42938E+00 1.89033E-01 4.15119E-02 1.01196E-02 2.71014E-03 3 2.99313E+01 3.15669E+00 4.42113E-01 2.22184E-01 1.22247E-01 7.30479E-02 4 5.13307E+00 1.18244E+00 1.11439E+00 1.40782E+00 1.97395E+00 3.06524E+00 D- 1 6.69811E+01 7.30777E+00 1.64943E-01 3.19528E-02 7.13572E-03 1.81144E-03 2 1.57814E+01 2.94942E+00 4.51111E-01 2.35249E-01 1.36712E-01 8.78199E-02 3 1.75278E+00 8.61411E-01 1.53599E+00 2.82038E+00 6.12886E+00 1.57392E+01 D+ 1 6.13733E+01 7.05200E+00 1.69687E-01 3.36891E-02 7.69371E-03 1.99462E-03 2 1.44391E+01 2.86015E+00 4.62059E-01 2.46582E-01 1.46625E-01 9.63712E-02 3 1.53113E+00 8.17580E-01 1.61846E+00 3.15215E+00 7.32032E+00 2.02224E+01 F- 1 7.68171E+00 2.48545E+00 4.92241E-01 2.92588E-01 2.07659E-01 1.74242E-01 F+ 1 7.45620E+00 2.45090E+00 4.98889E-01 3.00543E-01 2.16265E-01 1.84111E-01 ***************************************************************************************** ***************************************************************************************** Hg [Xe]6s(2)4f(14)5d(10) TW-Mod set18 (44s44p36d32f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 80.0 Atomic Mass = 202.0 Nuclear Radius = 1.335744E-04 Speed of Light = 137.0359955 S+ P- P+ D- D+ F- F+ Number of Closed Shells 6 4 4 3 3 1 1 Open Shells 0 0 0 0 0 0 0 ENERGIES Total Energy = -1.96488492187407E+04 Mass Energy = -1.96411383274403E+04 Kinetic Energy = 4.22848887704603E+04 Potential Energy = -4.22925996617607E+04 NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 2.4700000E+08 1.0000000E+00 1.0000000E+00 2 1.3984373E+08 1.0000000E+00 1.0000000E+00 3 7.9175181E+07 1.0000000E+00 1.0000000E+00 4 4.4826530E+07 1.0000000E+00 1.0000000E+00 5 2.5379390E+07 1.0000000E+00 1.0000000E+00 6 1.4369023E+07 1.0000000E+00 1.0000000E+00 7 8.1352946E+06 1.0000000E+00 1.0000000E+00 8 4.6059513E+06 1.0000000E+00 1.0000000E+00 9 2.6077466E+06 1.0000000E+00 1.0000000E+00 10 1.4764252E+06 1.0000000E+00 1.0000000E+00 11 8.3590612E+05 1.0000000E+00 1.0000000E+00 12 4.7326410E+05 1.0000000E+00 1.0000000E+00 13 2.6794744E+05 1.0000000E+00 1.0000000E+00 14 1.5170352E+05 1.0000000E+00 1.0000000E+00 15 8.5889827E+04 1.0000000E+00 1.0000000E+00 16 4.8628154E+04 1.0000000E+00 1.0000000E+00 17 2.7531751E+04 1.0000000E+00 1.0000000E+00 18 1.5587623E+04 1.0000000E+00 1.0000000E+00 19 8.8252283E+03 1.0000000E+00 1.0000000E+00 20 4.9965703E+03 1.0000000E+00 1.0000000E+00 21 2.8289030E+03 1.0000000E+00 1.0000000E+00 22 1.6016371E+03 1.0000000E+00 1.0000000E+00 23 9.0679719E+02 1.0000000E+00 1.0000000E+00 24 5.1340042E+02 1.0000000E+00 1.0000000E+00 25 2.9067138E+02 1.0000000E+00 1.0000000E+00 26 1.6456911E+02 1.0000000E+00 1.0000000E+00 27 9.3173924E+01 1.0000000E+00 1.0000000E+00 28 5.2752184E+01 1.0000000E+00 1.0000000E+00 29 2.9866649E+01 1.0000000E+00 1.0000000E+00 30 1.6909570E+01 1.0000000E+00 1.0000000E+00 31 9.5736734E+00 1.0000000E+00 1.0000000E+00 32 5.4203167E+00 1.0000000E+00 1.0000000E+00 33 3.0688151E+00 1.0000000E+00 1.0000000E+00 34 1.7374678E+00 1.0000000E+00 1.0000000E+00 35 9.8370036E-01 1.0000000E+00 1.0000000E+00 36 5.5694061E-01 1.0000000E+00 1.0000000E+00 37 3.1532248E-01 1.0000000E+00 1.0000000E+00 38 1.7852580E-01 1.0000000E+00 1.0000000E+00 39 1.0107577E-01 1.0000000E+00 1.0000000E+00 40 5.7225962E-02 1.0000000E+00 1.0000000E+00 41 3.2399564E-02 1.0000000E+00 1.0000000E+00 42 1.8343627E-02 1.0000000E+00 1.0000000E+00 43 1.0385592E-02 1.0000000E+00 1.0000000E+00 44 5.8800000E-03 1.0000000E+00 1.0000000E+00 P- 1 2.4950000E+08 1.0000000E+00 1.0000000E+00 2 1.3985048E+08 1.0000000E+00 1.0000000E+00 3 7.8389406E+07 1.0000000E+00 1.0000000E+00 4 4.3939063E+07 1.0000000E+00 1.0000000E+00 5 2.4628854E+07 1.0000000E+00 1.0000000E+00 6 1.3805038E+07 1.0000000E+00 1.0000000E+00 7 7.7380410E+06 1.0000000E+00 1.0000000E+00 8 4.3373497E+06 1.0000000E+00 1.0000000E+00 9 2.4311841E+06 1.0000000E+00 1.0000000E+00 10 1.3627345E+06 1.0000000E+00 1.0000000E+00 11 7.6384401E+05 1.0000000E+00 1.0000000E+00 12 4.2815211E+05 1.0000000E+00 1.0000000E+00 13 2.3998909E+05 1.0000000E+00 1.0000000E+00 14 1.3451940E+05 1.0000000E+00 1.0000000E+00 15 7.5401213E+04 1.0000000E+00 1.0000000E+00 16 4.2264112E+04 1.0000000E+00 1.0000000E+00 17 2.3690005E+04 1.0000000E+00 1.0000000E+00 18 1.3278792E+04 1.0000000E+00 1.0000000E+00 19 7.4430679E+03 1.0000000E+00 1.0000000E+00 20 4.1720105E+03 1.0000000E+00 1.0000000E+00 21 2.3385077E+03 1.0000000E+00 1.0000000E+00 22 1.3107873E+03 1.0000000E+00 1.0000000E+00 23 7.3472638E+02 1.0000000E+00 1.0000000E+00 24 4.1183101E+02 1.0000000E+00 1.0000000E+00 25 2.3084074E+02 1.0000000E+00 1.0000000E+00 26 1.2939154E+02 1.0000000E+00 1.0000000E+00 27 7.2526928E+01 1.0000000E+00 1.0000000E+00 28 4.0653009E+01 1.0000000E+00 1.0000000E+00 29 2.2786945E+01 1.0000000E+00 1.0000000E+00 30 1.2772606E+01 1.0000000E+00 1.0000000E+00 31 7.1593392E+00 1.0000000E+00 1.0000000E+00 32 4.0129740E+00 1.0000000E+00 1.0000000E+00 33 2.2493641E+00 1.0000000E+00 1.0000000E+00 34 1.2608203E+00 1.0000000E+00 1.0000000E+00 35 7.0671871E-01 1.0000000E+00 1.0000000E+00 36 3.9613207E-01 1.0000000E+00 1.0000000E+00 37 2.2204112E-01 1.0000000E+00 1.0000000E+00 38 1.2445915E-01 1.0000000E+00 1.0000000E+00 39 6.9762212E-02 1.0000000E+00 1.0000000E+00 40 3.9103322E-02 1.0000000E+00 1.0000000E+00 41 2.1918310E-02 1.0000000E+00 1.0000000E+00 42 1.2285716E-02 1.0000000E+00 1.0000000E+00 43 6.8864261E-03 1.0000000E+00 1.0000000E+00 44 3.8600000E-03 1.0000000E+00 1.0000000E+00 P+ 1 2.0100000E+07 1.0000000E+00 1.0000000E+00 2 1.1922144E+07 1.0000000E+00 1.0000000E+00 3 7.0715183E+06 1.0000000E+00 1.0000000E+00 4 4.1944110E+06 1.0000000E+00 1.0000000E+00 5 2.4878792E+06 1.0000000E+00 1.0000000E+00 6 1.4756644E+06 1.0000000E+00 1.0000000E+00 7 8.7527777E+05 1.0000000E+00 1.0000000E+00 8 5.1916357E+05 1.0000000E+00 1.0000000E+00 9 3.0793745E+05 1.0000000E+00 1.0000000E+00 10 1.8265048E+05 1.0000000E+00 1.0000000E+00 11 1.0833758E+05 1.0000000E+00 1.0000000E+00 12 6.4259514E+04 1.0000000E+00 1.0000000E+00 13 3.8114984E+04 1.0000000E+00 1.0000000E+00 14 2.2607579E+04 1.0000000E+00 1.0000000E+00 15 1.3409493E+04 1.0000000E+00 1.0000000E+00 16 7.9537267E+03 1.0000000E+00 1.0000000E+00 17 4.7176853E+03 1.0000000E+00 1.0000000E+00 18 2.7982549E+03 1.0000000E+00 1.0000000E+00 19 1.6597611E+03 1.0000000E+00 1.0000000E+00 20 9.8447319E+02 1.0000000E+00 1.0000000E+00 21 5.8393190E+02 1.0000000E+00 1.0000000E+00 22 3.4635424E+02 1.0000000E+00 1.0000000E+00 23 2.0543707E+02 1.0000000E+00 1.0000000E+00 24 1.2185325E+02 1.0000000E+00 1.0000000E+00 25 7.2276219E+01 1.0000000E+00 1.0000000E+00 26 4.2870025E+01 1.0000000E+00 1.0000000E+00 27 2.5427991E+01 1.0000000E+00 1.0000000E+00 28 1.5082396E+01 1.0000000E+00 1.0000000E+00 29 8.9459951E+00 1.0000000E+00 1.0000000E+00 30 5.3062409E+00 1.0000000E+00 1.0000000E+00 31 3.1473517E+00 1.0000000E+00 1.0000000E+00 32 1.8668249E+00 1.0000000E+00 1.0000000E+00 33 1.1072913E+00 1.0000000E+00 1.0000000E+00 34 6.5678041E-01 1.0000000E+00 1.0000000E+00 35 3.8956371E-01 1.0000000E+00 1.0000000E+00 36 2.3106640E-01 1.0000000E+00 1.0000000E+00 37 1.3705507E-01 1.0000000E+00 1.0000000E+00 38 8.1293050E-02 1.0000000E+00 1.0000000E+00 39 4.8218281E-02 1.0000000E+00 1.0000000E+00 40 2.8600263E-02 1.0000000E+00 1.0000000E+00 41 1.6964003E-02 1.0000000E+00 1.0000000E+00 42 1.0062054E-02 1.0000000E+00 1.0000000E+00 43 5.9682218E-03 1.0000000E+00 1.0000000E+00 44 3.5400000E-03 1.0000000E+00 1.0000000E+00 D- 1 8.2000000E+05 1.0000000E+00 1.0000000E+00 2 4.7626832E+05 1.0000000E+00 1.0000000E+00 3 2.7662380E+05 1.0000000E+00 1.0000000E+00 4 1.6066726E+05 1.0000000E+00 1.0000000E+00 5 9.3317959E+04 1.0000000E+00 1.0000000E+00 6 5.4200473E+04 1.0000000E+00 1.0000000E+00 7 3.1480449E+04 1.0000000E+00 1.0000000E+00 8 1.8284318E+04 1.0000000E+00 1.0000000E+00 9 1.0619807E+04 1.0000000E+00 1.0000000E+00 10 6.1681434E+03 1.0000000E+00 1.0000000E+00 11 3.5825504E+03 1.0000000E+00 1.0000000E+00 12 2.0807991E+03 1.0000000E+00 1.0000000E+00 13 1.2085594E+03 1.0000000E+00 1.0000000E+00 14 7.0194945E+02 1.0000000E+00 1.0000000E+00 15 4.0770279E+02 1.0000000E+00 1.0000000E+00 16 2.3679991E+02 1.0000000E+00 1.0000000E+00 17 1.3753695E+02 1.0000000E+00 1.0000000E+00 18 7.9883525E+01 1.0000000E+00 1.0000000E+00 19 4.6397552E+01 1.0000000E+00 1.0000000E+00 20 2.6948395E+01 1.0000000E+00 1.0000000E+00 21 1.5652033E+01 1.0000000E+00 1.0000000E+00 22 9.0909360E+00 1.0000000E+00 1.0000000E+00 23 5.2801523E+00 1.0000000E+00 1.0000000E+00 24 3.0667918E+00 1.0000000E+00 1.0000000E+00 25 1.7812388E+00 1.0000000E+00 1.0000000E+00 26 1.0345702E+00 1.0000000E+00 1.0000000E+00 27 6.0089395E-01 1.0000000E+00 1.0000000E+00 28 3.4900823E-01 1.0000000E+00 1.0000000E+00 29 2.0270923E-01 1.0000000E+00 1.0000000E+00 30 1.1773657E-01 1.0000000E+00 1.0000000E+00 31 6.8383167E-02 1.0000000E+00 1.0000000E+00 32 3.9717971E-02 1.0000000E+00 1.0000000E+00 33 2.3068794E-02 1.0000000E+00 1.0000000E+00 34 1.3398703E-02 1.0000000E+00 1.0000000E+00 35 7.7821678E-03 1.0000000E+00 1.0000000E+00 36 4.5200000E-03 1.0000000E+00 1.0000000E+00 D+ 1 1.6500000E+05 1.0000000E+00 1.0000000E+00 2 9.9977070E+04 1.0000000E+00 1.0000000E+00 3 6.0578269E+04 1.0000000E+00 1.0000000E+00 4 3.6705684E+04 1.0000000E+00 1.0000000E+00 5 2.2240768E+04 1.0000000E+00 1.0000000E+00 6 1.3476162E+04 1.0000000E+00 1.0000000E+00 7 8.1654983E+03 1.0000000E+00 1.0000000E+00 8 4.9476521E+03 1.0000000E+00 1.0000000E+00 9 2.9978894E+03 1.0000000E+00 1.0000000E+00 10 1.8164861E+03 1.0000000E+00 1.0000000E+00 11 1.1006482E+03 1.0000000E+00 1.0000000E+00 12 6.6690656E+02 1.0000000E+00 1.0000000E+00 13 4.0409311E+02 1.0000000E+00 1.0000000E+00 14 2.4484876E+02 1.0000000E+00 1.0000000E+00 15 1.4835916E+02 1.0000000E+00 1.0000000E+00 16 8.9894024E+01 1.0000000E+00 1.0000000E+00 17 5.4468734E+01 1.0000000E+00 1.0000000E+00 18 3.3003784E+01 1.0000000E+00 1.0000000E+00 19 1.9997707E+01 1.0000000E+00 1.0000000E+00 20 1.2117043E+01 1.0000000E+00 1.0000000E+00 21 7.3419786E+00 1.0000000E+00 1.0000000E+00 22 4.4486637E+00 1.0000000E+00 1.0000000E+00 23 2.6955416E+00 1.0000000E+00 1.0000000E+00 24 1.6332869E+00 1.0000000E+00 1.0000000E+00 25 9.8964389E-01 1.0000000E+00 1.0000000E+00 26 5.9964664E-01 1.0000000E+00 1.0000000E+00 27 3.6333887E-01 1.0000000E+00 1.0000000E+00 28 2.2015488E-01 1.0000000E+00 1.0000000E+00 29 1.3339661E-01 1.0000000E+00 1.0000000E+00 30 8.0827890E-02 1.0000000E+00 1.0000000E+00 31 4.8975367E-02 1.0000000E+00 1.0000000E+00 32 2.9675234E-02 1.0000000E+00 1.0000000E+00 33 1.7980866E-02 1.0000000E+00 1.0000000E+00 34 1.0894996E-02 1.0000000E+00 1.0000000E+00 35 6.6015138E-03 1.0000000E+00 1.0000000E+00 36 4.0000000E-03 1.0000000E+00 1.0000000E+00 F- 1 9.8000000E+03 1.0000000E+00 1.0000000E+00 2 6.3777470E+03 1.0000000E+00 1.0000000E+00 3 4.1505772E+03 1.0000000E+00 1.0000000E+00 4 2.7011562E+03 1.0000000E+00 1.0000000E+00 5 1.7578868E+03 1.0000000E+00 1.0000000E+00 6 1.1440160E+03 1.0000000E+00 1.0000000E+00 7 7.4451478E+02 1.0000000E+00 1.0000000E+00 8 4.8452315E+02 1.0000000E+00 1.0000000E+00 9 3.1532307E+02 1.0000000E+00 1.0000000E+00 10 2.0520926E+02 1.0000000E+00 1.0000000E+00 11 1.3354824E+02 1.0000000E+00 1.0000000E+00 12 8.6911924E+01 1.0000000E+00 1.0000000E+00 13 5.6561455E+01 1.0000000E+00 1.0000000E+00 14 3.6809658E+01 1.0000000E+00 1.0000000E+00 15 2.3955376E+01 1.0000000E+00 1.0000000E+00 16 1.5589931E+01 1.0000000E+00 1.0000000E+00 17 1.0145779E+01 1.0000000E+00 1.0000000E+00 18 6.6027768E+00 1.0000000E+00 1.0000000E+00 19 4.2970244E+00 1.0000000E+00 1.0000000E+00 20 2.7964627E+00 1.0000000E+00 1.0000000E+00 21 1.8199114E+00 1.0000000E+00 1.0000000E+00 22 1.1843810E+00 1.0000000E+00 1.0000000E+00 23 7.7078394E-01 1.0000000E+00 1.0000000E+00 24 5.0161887E-01 1.0000000E+00 1.0000000E+00 25 3.2644880E-01 1.0000000E+00 1.0000000E+00 26 2.1244978E-01 1.0000000E+00 1.0000000E+00 27 1.3826030E-01 1.0000000E+00 1.0000000E+00 28 8.9978489E-02 1.0000000E+00 1.0000000E+00 29 5.8557147E-02 1.0000000E+00 1.0000000E+00 30 3.8108435E-02 1.0000000E+00 1.0000000E+00 31 2.4800608E-02 1.0000000E+00 1.0000000E+00 32 1.6140000E-02 1.0000000E+00 1.0000000E+00 F+ 1 7.7500000E+03 1.0000000E+00 1.0000000E+00 2 5.0688668E+03 1.0000000E+00 1.0000000E+00 3 3.3152788E+03 1.0000000E+00 1.0000000E+00 4 2.1683493E+03 1.0000000E+00 1.0000000E+00 5 1.4182031E+03 1.0000000E+00 1.0000000E+00 6 9.2757194E+02 1.0000000E+00 1.0000000E+00 7 6.0667595E+02 1.0000000E+00 1.0000000E+00 8 3.9679479E+02 1.0000000E+00 1.0000000E+00 9 2.5952257E+02 1.0000000E+00 1.0000000E+00 10 1.6974005E+02 1.0000000E+00 1.0000000E+00 11 1.1101803E+02 1.0000000E+00 1.0000000E+00 12 7.2611043E+01 1.0000000E+00 1.0000000E+00 13 4.7491059E+01 1.0000000E+00 1.0000000E+00 14 3.1061401E+01 1.0000000E+00 1.0000000E+00 15 2.0315626E+01 1.0000000E+00 1.0000000E+00 16 1.3287381E+01 1.0000000E+00 1.0000000E+00 17 8.6905763E+00 1.0000000E+00 1.0000000E+00 18 5.6840482E+00 1.0000000E+00 1.0000000E+00 19 3.7176366E+00 1.0000000E+00 1.0000000E+00 20 2.4315103E+00 1.0000000E+00 1.0000000E+00 21 1.5903228E+00 1.0000000E+00 1.0000000E+00 22 1.0401464E+00 1.0000000E+00 1.0000000E+00 23 6.8030498E-01 1.0000000E+00 1.0000000E+00 24 4.4495166E-01 1.0000000E+00 1.0000000E+00 25 2.9101945E-01 1.0000000E+00 1.0000000E+00 26 1.9034049E-01 1.0000000E+00 1.0000000E+00 27 1.2449169E-01 1.0000000E+00 1.0000000E+00 28 8.1423459E-02 1.0000000E+00 1.0000000E+00 29 5.3254797E-02 1.0000000E+00 1.0000000E+00 30 3.4831158E-02 1.0000000E+00 1.0000000E+00 31 2.2781226E-02 1.0000000E+00 1.0000000E+00 32 1.4900000E-02 1.0000000E+00 1.0000000E+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ -3.0742222E+03 -5.5025028E+02 -1.3311288E+02 -3.0648204E+01 -5.1030322E+00 -3.2803278E-01 ------------ ------------ ------------ ------------ ------------ ------------ *** Large-Component *** 1 -9.3410597E-06 3.6400315E-06 -1.7470240E-06 8.7640810E-07 -3.8393783E-07 1.1172349E-07 2 1.2902766E-05 -5.0177768E-06 2.4110470E-06 -1.2116578E-06 5.3154472E-07 -1.5474339E-07 3 9.2334637E-05 -3.6021782E-05 1.7267785E-05 -8.6479198E-06 3.7834962E-06 -1.1005213E-06 4 5.5955516E-05 -2.1872990E-05 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3.3190591E-06 9.3937342E-06 1.0376519E-05 35 -1.4130559E-06 -4.0133284E-06 -4.6496943E-06 36 3.4166623E-07 9.7262577E-07 1.1659620E-06 *** Small-Component *** 37 9.0231951E-07 4.8932560E-07 -1.5134524E-07 38 -1.0639238E-07 -1.3329726E-07 4.4483833E-08 39 2.8339234E-06 1.6476701E-06 -5.1439068E-07 40 3.4475994E-06 1.4848329E-06 -4.4268038E-07 41 1.1082988E-05 6.2435116E-06 -1.9411671E-06 42 2.3414978E-05 1.1477766E-05 -3.4975425E-06 43 5.6808370E-05 3.0564542E-05 -9.4435118E-06 44 1.2938193E-04 6.6026676E-05 -2.0245028E-05 45 2.9751924E-04 1.5714474E-04 -4.8429860E-05 46 6.6727224E-04 3.4641541E-04 -1.0650158E-04 47 1.4644453E-03 7.7240427E-04 -2.3804776E-04 48 3.0645814E-03 1.6128290E-03 -4.9699380E-04 49 5.9803453E-03 3.1891099E-03 -9.8490586E-04 50 1.0662460E-02 5.7415517E-03 -1.7766038E-03 51 1.6589603E-02 9.0687909E-03 -2.8132656E-03 52 2.1150828E-02 1.1432782E-02 -3.5398984E-03 53 2.0962550E-02 1.0776969E-02 -3.3044300E-03 54 1.3954702E-02 4.0897120E-03 -9.9450710E-04 55 5.4996141E-03 -5.4027543E-03 2.3131032E-03 56 1.1718834E-03 -1.0604755E-02 4.0678326E-03 57 1.1216080E-04 -9.5542241E-03 3.6730620E-03 58 1.4623990E-05 -4.8396920E-03 1.1217993E-03 59 -5.7936069E-07 -1.3760514E-03 -1.6760015E-03 60 1.5047919E-06 -2.0350228E-04 -2.9186489E-03 61 -8.0974258E-07 -1.9612233E-05 -2.7194256E-03 62 4.8100602E-07 -7.2043776E-07 -1.9027495E-03 63 -2.9152221E-07 -8.5512668E-07 -1.0840834E-03 64 1.7301619E-07 3.9917987E-07 -4.9800611E-04 65 -1.0223043E-07 -2.5061626E-07 -1.6891228E-04 66 5.9715508E-08 1.4781154E-07 -3.4204021E-05 67 -3.4208096E-08 -8.4097104E-08 -3.0468780E-06 68 1.8919950E-08 4.5748382E-08 -2.1897115E-08 69 -9.8043067E-09 -2.3024248E-08 -2.2751114E-08 70 4.4946027E-09 1.0110877E-08 1.0326923E-08 71 -1.6213782E-09 -3.4359556E-09 -3.5894016E-09 72 3.4212359E-10 6.6889690E-10 6.9684741E-10 4F- -4.4729152E+00 ------------ *** Large-Component *** 1 -3.4653273E-06 2 3.8269182E-06 3 -1.3992622E-05 4 -1.9455657E-06 5 -4.6895975E-05 6 -8.0971727E-05 7 -2.6956338E-04 8 -6.8154424E-04 9 -1.8522584E-03 10 -4.7696864E-03 11 -1.1815200E-02 12 -2.6233088E-02 13 -5.2665598E-02 14 -9.6395540E-02 15 -1.5121582E-01 16 -1.9775303E-01 17 -2.2139913E-01 18 -2.1133606E-01 19 -1.6671886E-01 20 -1.0687643E-01 21 -5.4919549E-02 22 -2.1947069E-02 23 -6.5902676E-03 24 -1.5257385E-03 25 -3.4282588E-04 26 -8.2267518E-05 27 -1.8410117E-05 28 -1.5831891E-06 29 -6.9677625E-07 30 2.8870249E-07 31 -1.2439438E-07 32 2.9180694E-08 *** Small-Component *** 33 -1.0164521E-06 34 3.5773279E-07 35 -3.3877201E-06 36 -3.3609719E-06 37 -1.2801808E-05 38 -2.6734169E-05 39 -6.6639442E-05 40 -1.5030788E-04 41 -3.3473543E-04 42 -7.1667821E-04 43 -1.4511927E-03 44 -2.6302164E-03 45 -4.2866714E-03 46 -6.3571978E-03 47 -8.0654462E-03 48 -8.5238792E-03 49 -7.7057728E-03 50 -5.9375638E-03 51 -3.7795626E-03 52 -1.9549742E-03 53 -8.1021838E-04 54 -2.6117518E-04 55 -6.3127054E-05 56 -1.1785040E-05 57 -2.0820017E-06 58 -4.1612827E-07 59 -5.3805414E-08 60 -9.8289278E-09 61 4.9250135E-09 62 -7.9411470E-10 63 7.5013582E-10 64 3.6300374E-10 4F+ -4.3117142E+00 ------------ *** Large-Component *** 1 1.4863966E-06 2 -7.2417251E-07 3 7.6948563E-06 4 8.9963238E-06 5 4.3983405E-05 6 1.1139556E-04 7 3.4177647E-04 8 9.3272774E-04 9 2.5316756E-03 10 6.5409268E-03 11 1.5687246E-02 12 3.3517874E-02 13 6.5311792E-02 14 1.1343302E-01 15 1.6597796E-01 16 2.0547901E-01 17 2.1990155E-01 18 1.9917616E-01 19 1.4858318E-01 20 9.0404318E-02 21 4.4190341E-02 22 1.6832840E-02 23 4.8607135E-03 24 1.1421812E-03 25 2.7629622E-04 26 7.4355314E-05 27 1.4865346E-05 28 2.8260418E-06 29 -2.2280933E-07 30 2.1803405E-07 31 -8.7962524E-08 32 2.0230614E-08 *** Small-Component *** 33 1.0703748E-06 34 -2.9753695E-07 35 3.9093563E-06 36 4.4182014E-06 37 1.6283075E-05 38 3.5115699E-05 39 8.7590050E-05 40 1.9672916E-04 41 4.3560562E-04 42 9.1800143E-04 43 1.7901088E-03 44 3.1046683E-03 45 4.9053146E-03 46 6.9033184E-03 47 8.1778456E-03 48 8.1925968E-03 49 7.0932922E-03 50 5.1971747E-03 51 3.1358423E-03 52 1.5431546E-03 53 6.1003370E-04 54 1.8793840E-04 55 4.3882650E-05 56 8.3443403E-06 57 1.6285491E-06 58 3.5736873E-07 59 5.5783720E-08 60 9.9469207E-09 61 -1.2720226E-09 62 8.3524695E-10 63 -3.1023179E-10 64 6.6877333E-11 RADIAL MOMENTS Sym Orb

S+ 1 2.37052E+04 9.74970E+01 1.65907E-02 3.80888E-04 1.11799E-05 3.99935E-07 2 3.38262E+03 2.40260E+01 6.92178E-02 5.73528E-03 5.42689E-04 5.78901E-05 3 7.75427E+02 8.82981E+00 1.79789E-01 3.71241E-02 8.43613E-03 2.09001E-03 4 1.96253E+02 3.72017E+00 3.99040E-01 1.79768E-01 8.81275E-02 4.66150E-02 5 3.82219E+01 1.48774E+00 9.15179E-01 9.39617E-01 1.05478E+00 1.28810E+00 6 3.34757E+00 4.50632E-01 2.84341E+00 9.35297E+00 3.50744E+01 1.49064E+02 P- 1 1.06372E+03 2.39385E+01 5.70001E-02 4.06444E-03 3.47080E-04 3.46268E-05 2 2.49302E+02 8.72811E+00 1.70404E-01 3.39094E-02 7.50632E-03 1.82906E-03 3 6.21742E+01 3.60825E+00 4.01559E-01 1.83497E-01 9.17715E-02 4.98111E-02 4 1.10769E+01 1.36420E+00 9.87134E-01 1.10188E+00 1.35852E+00 1.84425E+00 P+ 1 5.14849E+02 1.94011E+01 6.56319E-02 5.24646E-03 4.95542E-04 5.40981E-05 2 1.22815E+02 7.55017E+00 1.86115E-01 4.02445E-02 9.65956E-03 2.54679E-03 3 3.11569E+01 3.21899E+00 4.33977E-01 2.14062E-01 1.15556E-01 6.77124E-02 4 5.51945E+00 1.22333E+00 1.07915E+00 1.31850E+00 1.78422E+00 2.66768E+00 D- 1 6.92459E+01 7.42923E+00 1.62250E-01 3.09157E-02 6.79010E-03 1.69497E-03 2 1.64777E+01 3.01390E+00 4.41576E-01 2.25319E-01 1.28018E-01 8.03184E-02 3 1.99984E+00 9.20113E-01 1.43118E+00 2.41923E+00 4.76999E+00 1.09590E+01 D+ 1 6.32936E+01 7.16217E+00 1.67044E-01 3.26418E-02 7.33567E-03 1.87111E-03 2 1.50434E+01 2.92077E+00 4.52481E-01 2.36357E-01 1.37451E-01 8.82611E-02 3 1.75908E+00 8.77103E-01 1.49875E+00 2.66446E+00 5.55399E+00 1.35542E+01 F- 1 8.10645E+00 2.55711E+00 4.76724E-01 2.73304E-01 1.86237E-01 1.49301E-01 F+ 1 7.86547E+00 2.52127E+00 4.83153E-01 2.80689E-01 1.93869E-01 1.57614E-01 ***************************************************************************************** ***************************************************************************************** Tl [Hg]6p(1) TW-Mod set18 (44s44p36d32f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 81.0 Atomic Mass = 205.0 Nuclear Radius = 1.341639E-04 Speed of Light = 137.0359955 S+ P- P+ D- D+ F- F+ Number of Closed Shells 6 4 4 3 3 1 1 Open Shells 0 1 1 0 0 0 0 Conf Weight Open Shell Occupation Numbers 1 0.33333333 0.0 1.0 0.0 0.0 0.0 0.0 0.0 2 0.66666667 0.0 0.0 1.0 0.0 0.0 0.0 0.0 ENERGIES Total Energy = -2.02747974824233E+04 Mass Energy = -2.02662708035004E+04 Kinetic Energy = 4.37305623522490E+04 Potential Energy = -4.37390890311719E+04 NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 2.4700000E+08 1.0000000E+00 1.0000000E+00 2 1.3984373E+08 1.0000000E+00 1.0000000E+00 3 7.9175181E+07 1.0000000E+00 1.0000000E+00 4 4.4826530E+07 1.0000000E+00 1.0000000E+00 5 2.5379390E+07 1.0000000E+00 1.0000000E+00 6 1.4369023E+07 1.0000000E+00 1.0000000E+00 7 8.1352946E+06 1.0000000E+00 1.0000000E+00 8 4.6059513E+06 1.0000000E+00 1.0000000E+00 9 2.6077466E+06 1.0000000E+00 1.0000000E+00 10 1.4764252E+06 1.0000000E+00 1.0000000E+00 11 8.3590612E+05 1.0000000E+00 1.0000000E+00 12 4.7326410E+05 1.0000000E+00 1.0000000E+00 13 2.6794744E+05 1.0000000E+00 1.0000000E+00 14 1.5170352E+05 1.0000000E+00 1.0000000E+00 15 8.5889827E+04 1.0000000E+00 1.0000000E+00 16 4.8628154E+04 1.0000000E+00 1.0000000E+00 17 2.7531751E+04 1.0000000E+00 1.0000000E+00 18 1.5587623E+04 1.0000000E+00 1.0000000E+00 19 8.8252283E+03 1.0000000E+00 1.0000000E+00 20 4.9965703E+03 1.0000000E+00 1.0000000E+00 21 2.8289030E+03 1.0000000E+00 1.0000000E+00 22 1.6016371E+03 1.0000000E+00 1.0000000E+00 23 9.0679719E+02 1.0000000E+00 1.0000000E+00 24 5.1340042E+02 1.0000000E+00 1.0000000E+00 25 2.9067138E+02 1.0000000E+00 1.0000000E+00 26 1.6456911E+02 1.0000000E+00 1.0000000E+00 27 9.3173924E+01 1.0000000E+00 1.0000000E+00 28 5.2752184E+01 1.0000000E+00 1.0000000E+00 29 2.9866649E+01 1.0000000E+00 1.0000000E+00 30 1.6909570E+01 1.0000000E+00 1.0000000E+00 31 9.5736734E+00 1.0000000E+00 1.0000000E+00 32 5.4203167E+00 1.0000000E+00 1.0000000E+00 33 3.0688151E+00 1.0000000E+00 1.0000000E+00 34 1.7374678E+00 1.0000000E+00 1.0000000E+00 35 9.8370036E-01 1.0000000E+00 1.0000000E+00 36 5.5694061E-01 1.0000000E+00 1.0000000E+00 37 3.1532248E-01 1.0000000E+00 1.0000000E+00 38 1.7852580E-01 1.0000000E+00 1.0000000E+00 39 1.0107577E-01 1.0000000E+00 1.0000000E+00 40 5.7225962E-02 1.0000000E+00 1.0000000E+00 41 3.2399564E-02 1.0000000E+00 1.0000000E+00 42 1.8343627E-02 1.0000000E+00 1.0000000E+00 43 1.0385592E-02 1.0000000E+00 1.0000000E+00 44 5.8800000E-03 1.0000000E+00 1.0000000E+00 P- 1 2.4950000E+08 1.0000000E+00 1.0000000E+00 2 1.3985048E+08 1.0000000E+00 1.0000000E+00 3 7.8389406E+07 1.0000000E+00 1.0000000E+00 4 4.3939063E+07 1.0000000E+00 1.0000000E+00 5 2.4628854E+07 1.0000000E+00 1.0000000E+00 6 1.3805038E+07 1.0000000E+00 1.0000000E+00 7 7.7380410E+06 1.0000000E+00 1.0000000E+00 8 4.3373497E+06 1.0000000E+00 1.0000000E+00 9 2.4311841E+06 1.0000000E+00 1.0000000E+00 10 1.3627345E+06 1.0000000E+00 1.0000000E+00 11 7.6384401E+05 1.0000000E+00 1.0000000E+00 12 4.2815211E+05 1.0000000E+00 1.0000000E+00 13 2.3998909E+05 1.0000000E+00 1.0000000E+00 14 1.3451940E+05 1.0000000E+00 1.0000000E+00 15 7.5401213E+04 1.0000000E+00 1.0000000E+00 16 4.2264112E+04 1.0000000E+00 1.0000000E+00 17 2.3690005E+04 1.0000000E+00 1.0000000E+00 18 1.3278792E+04 1.0000000E+00 1.0000000E+00 19 7.4430679E+03 1.0000000E+00 1.0000000E+00 20 4.1720105E+03 1.0000000E+00 1.0000000E+00 21 2.3385077E+03 1.0000000E+00 1.0000000E+00 22 1.3107873E+03 1.0000000E+00 1.0000000E+00 23 7.3472638E+02 1.0000000E+00 1.0000000E+00 24 4.1183101E+02 1.0000000E+00 1.0000000E+00 25 2.3084074E+02 1.0000000E+00 1.0000000E+00 26 1.2939154E+02 1.0000000E+00 1.0000000E+00 27 7.2526928E+01 1.0000000E+00 1.0000000E+00 28 4.0653009E+01 1.0000000E+00 1.0000000E+00 29 2.2786945E+01 1.0000000E+00 1.0000000E+00 30 1.2772606E+01 1.0000000E+00 1.0000000E+00 31 7.1593392E+00 1.0000000E+00 1.0000000E+00 32 4.0129740E+00 1.0000000E+00 1.0000000E+00 33 2.2493641E+00 1.0000000E+00 1.0000000E+00 34 1.2608203E+00 1.0000000E+00 1.0000000E+00 35 7.0671871E-01 1.0000000E+00 1.0000000E+00 36 3.9613207E-01 1.0000000E+00 1.0000000E+00 37 2.2204112E-01 1.0000000E+00 1.0000000E+00 38 1.2445915E-01 1.0000000E+00 1.0000000E+00 39 6.9762212E-02 1.0000000E+00 1.0000000E+00 40 3.9103322E-02 1.0000000E+00 1.0000000E+00 41 2.1918310E-02 1.0000000E+00 1.0000000E+00 42 1.2285716E-02 1.0000000E+00 1.0000000E+00 43 6.8864261E-03 1.0000000E+00 1.0000000E+00 44 3.8600000E-03 1.0000000E+00 1.0000000E+00 P+ 1 2.0100000E+07 1.0000000E+00 1.0000000E+00 2 1.1922144E+07 1.0000000E+00 1.0000000E+00 3 7.0715183E+06 1.0000000E+00 1.0000000E+00 4 4.1944110E+06 1.0000000E+00 1.0000000E+00 5 2.4878792E+06 1.0000000E+00 1.0000000E+00 6 1.4756644E+06 1.0000000E+00 1.0000000E+00 7 8.7527777E+05 1.0000000E+00 1.0000000E+00 8 5.1916357E+05 1.0000000E+00 1.0000000E+00 9 3.0793745E+05 1.0000000E+00 1.0000000E+00 10 1.8265048E+05 1.0000000E+00 1.0000000E+00 11 1.0833758E+05 1.0000000E+00 1.0000000E+00 12 6.4259514E+04 1.0000000E+00 1.0000000E+00 13 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3.8956371E-01 1.0000000E+00 1.0000000E+00 36 2.3106640E-01 1.0000000E+00 1.0000000E+00 37 1.3705507E-01 1.0000000E+00 1.0000000E+00 38 8.1293050E-02 1.0000000E+00 1.0000000E+00 39 4.8218281E-02 1.0000000E+00 1.0000000E+00 40 2.8600263E-02 1.0000000E+00 1.0000000E+00 41 1.6964003E-02 1.0000000E+00 1.0000000E+00 42 1.0062054E-02 1.0000000E+00 1.0000000E+00 43 5.9682218E-03 1.0000000E+00 1.0000000E+00 44 3.5400000E-03 1.0000000E+00 1.0000000E+00 D- 1 8.2000000E+05 1.0000000E+00 1.0000000E+00 2 4.7626832E+05 1.0000000E+00 1.0000000E+00 3 2.7662380E+05 1.0000000E+00 1.0000000E+00 4 1.6066726E+05 1.0000000E+00 1.0000000E+00 5 9.3317959E+04 1.0000000E+00 1.0000000E+00 6 5.4200473E+04 1.0000000E+00 1.0000000E+00 7 3.1480449E+04 1.0000000E+00 1.0000000E+00 8 1.8284318E+04 1.0000000E+00 1.0000000E+00 9 1.0619807E+04 1.0000000E+00 1.0000000E+00 10 6.1681434E+03 1.0000000E+00 1.0000000E+00 11 3.5825504E+03 1.0000000E+00 1.0000000E+00 12 2.0807991E+03 1.0000000E+00 1.0000000E+00 13 1.2085594E+03 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4.7229347E-02 22 1.7323385E-02 23 4.6226812E-03 24 9.4611446E-04 25 1.9305458E-04 26 3.9700096E-05 27 7.0073538E-06 28 4.5822610E-07 29 2.7161959E-07 30 -9.9858748E-08 31 4.4182491E-08 32 -9.8660653E-09 *** Small-Component *** 33 1.1294096E-06 34 -4.0238917E-07 35 3.7624411E-06 36 3.6975816E-06 37 1.4167173E-05 38 2.9443718E-05 39 7.3357926E-05 40 1.6481567E-04 41 3.6650092E-04 42 7.8251551E-04 43 1.5751150E-03 44 2.8309274E-03 45 4.5890652E-03 46 6.7425388E-03 47 8.4199181E-03 48 8.7640646E-03 49 7.8039537E-03 50 5.8718488E-03 51 3.6098568E-03 52 1.7852904E-03 53 6.9665980E-04 54 2.0610311E-04 55 4.4214198E-05 56 7.2954736E-06 57 1.1429105E-06 58 2.0349760E-07 59 6.0317018E-09 60 7.1575530E-09 61 -6.6673140E-09 62 1.5583979E-09 63 -1.0390927E-09 64 -2.9444635E-10 4F+ -5.0147954E+00 ------------ *** Large-Component *** 1 1.6462613E-06 2 -8.0483790E-07 3 8.5085893E-06 4 9.9190247E-06 5 4.8504236E-05 6 1.2259617E-04 7 3.7523103E-04 8 1.0214162E-03 9 2.7672462E-03 10 7.1248317E-03 11 1.6962499E-02 12 3.5995803E-02 13 6.9733193E-02 14 1.1963648E-01 15 1.7232050E-01 16 2.1043728E-01 17 2.2145695E-01 18 1.9517727E-01 19 1.4028585E-01 20 8.1403999E-02 21 3.7308789E-02 22 1.2960986E-02 23 3.3173829E-03 24 6.9515199E-04 25 1.5242606E-04 26 3.3885697E-05 27 5.0825990E-06 28 8.7536433E-07 29 -1.0414942E-07 30 9.3834903E-08 31 -3.5792551E-08 32 8.3686116E-09 *** Small-Component *** 33 1.1823602E-06 34 -3.2892576E-07 35 4.3139173E-06 36 4.8720672E-06 37 1.7939724E-05 38 3.8634459E-05 39 9.6127650E-05 40 2.1539704E-04 41 4.7609471E-04 42 9.9993969E-04 43 1.9355794E-03 44 3.3341632E-03 45 5.2375718E-03 46 7.2810976E-03 47 8.4904654E-03 48 8.3904015E-03 49 7.1436045E-03 50 5.0929368E-03 51 2.9607761E-03 52 1.3895487E-03 53 5.1504138E-04 54 1.4471396E-04 55 2.9947392E-05 56 5.0806947E-06 57 8.9665798E-07 58 1.6439824E-07 59 1.7782973E-08 60 4.0031155E-09 61 -1.0669242E-09 62 6.3364132E-10 63 -2.4614700E-10 64 5.6390476E-11 RADIAL MOMENTS Sym Orb

S+ 1 2.47822E+04 9.93506E+01 1.63197E-02 3.68943E-04 1.06702E-05 3.76239E-07 2 3.56558E+03 2.45324E+01 6.80377E-02 5.54474E-03 5.16139E-04 5.41707E-05 3 8.19669E+02 9.01274E+00 1.76701E-01 3.58675E-02 8.01242E-03 1.95137E-03 4 2.08717E+02 3.80339E+00 3.91402E-01 1.72954E-01 8.31450E-02 4.31154E-02 5 4.16566E+01 1.53570E+00 8.89291E-01 8.86484E-01 9.64723E-01 1.13993E+00 6 4.31134E+00 4.97165E-01 2.57919E+00 7.62940E+00 2.54960E+01 9.58500E+01 P- 1 1.12163E+03 2.44437E+01 5.59645E-02 3.92187E-03 3.29292E-04 3.23203E-05 2 2.63876E+02 8.91058E+00 1.67367E-01 3.27214E-02 7.11657E-03 1.70368E-03 3 6.62474E+01 3.69153E+00 3.93476E-01 1.76184E-01 8.63115E-02 4.58700E-02 4 1.21650E+01 1.41384E+00 9.55046E-01 1.02988E+00 1.22357E+00 1.59556E+00 5 7.29229E-01 3.61053E-01 3.51663E+00 1.44730E+01 6.87002E+01 3.72656E+02 P+ 1 5.29778E+02 1.96774E+01 6.47192E-02 5.10186E-03 4.75220E-04 5.11615E-05 2 1.26868E+02 7.67145E+00 1.83278E-01 3.90311E-02 9.22592E-03 2.39519E-03 3 3.24203E+01 3.28186E+00 4.26081E-01 2.06328E-01 1.09305E-01 6.28260E-02 4 5.93868E+00 1.26626E+00 1.04422E+00 1.23220E+00 1.60554E+00 2.30268E+00 5 3.36263E-01 3.13052E-01 4.01229E+00 1.88229E+01 1.01737E+02 6.27232E+02 D- 1 7.15583E+01 7.55113E+00 1.59636E-01 2.99257E-02 6.46561E-03 1.58745E-03 2 1.71944E+01 3.07879E+00 4.32394E-01 2.15965E-01 1.20016E-01 7.35790E-02 3 2.26791E+00 9.79865E-01 1.33877E+00 2.09389E+00 3.76818E+00 7.79262E+00 D+ 1 6.52452E+01 7.27243E+00 1.64481E-01 3.16417E-02 6.99922E-03 1.75690E-03 2 1.56632E+01 2.98168E+00 4.43257E-01 2.26724E-01 1.29004E-01 8.09701E-02 3 2.00872E+00 9.38041E-01 1.39401E+00 2.27559E+00 4.28766E+00 9.31193E+00 F- 1 8.53910E+00 2.62806E+00 4.62356E-01 2.56142E-01 1.67993E-01 1.29066E-01 F+ 1 8.28170E+00 2.59087E+00 4.68602E-01 2.63047E-01 1.74830E-01 1.36167E-01 ***************************************************************************************** ***************************************************************************************** Pb [Hg]6p(2) TW-Mod set18 (44s44p36d32f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 82.0 Atomic Mass = 208.0 Nuclear Radius = 1.347477E-04 Speed of Light = 137.0359955 S+ P- P+ D- D+ F- F+ Number of Closed Shells 6 4 4 3 3 1 1 Open Shells 0 1 1 0 0 0 0 Conf Weight Open Shell Occupation Numbers 1 0.06666667 0.0 2.0 0.0 0.0 0.0 0.0 0.0 2 0.53333333 0.0 1.0 1.0 0.0 0.0 0.0 0.0 3 0.40000000 0.0 0.0 2.0 0.0 0.0 0.0 0.0 ENERGIES Total Energy = -2.09136541519339E+04 Mass Energy = -2.09042275073211E+04 Kinetic Energy = 4.52132507756012E+04 Potential Energy = -4.52226774202139E+04 NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 2.4700000E+08 1.0000000E+00 1.0000000E+00 2 1.3984373E+08 1.0000000E+00 1.0000000E+00 3 7.9175181E+07 1.0000000E+00 1.0000000E+00 4 4.4826530E+07 1.0000000E+00 1.0000000E+00 5 2.5379390E+07 1.0000000E+00 1.0000000E+00 6 1.4369023E+07 1.0000000E+00 1.0000000E+00 7 8.1352946E+06 1.0000000E+00 1.0000000E+00 8 4.6059513E+06 1.0000000E+00 1.0000000E+00 9 2.6077466E+06 1.0000000E+00 1.0000000E+00 10 1.4764252E+06 1.0000000E+00 1.0000000E+00 11 8.3590612E+05 1.0000000E+00 1.0000000E+00 12 4.7326410E+05 1.0000000E+00 1.0000000E+00 13 2.6794744E+05 1.0000000E+00 1.0000000E+00 14 1.5170352E+05 1.0000000E+00 1.0000000E+00 15 8.5889827E+04 1.0000000E+00 1.0000000E+00 16 4.8628154E+04 1.0000000E+00 1.0000000E+00 17 2.7531751E+04 1.0000000E+00 1.0000000E+00 18 1.5587623E+04 1.0000000E+00 1.0000000E+00 19 8.8252283E+03 1.0000000E+00 1.0000000E+00 20 4.9965703E+03 1.0000000E+00 1.0000000E+00 21 2.8289030E+03 1.0000000E+00 1.0000000E+00 22 1.6016371E+03 1.0000000E+00 1.0000000E+00 23 9.0679719E+02 1.0000000E+00 1.0000000E+00 24 5.1340042E+02 1.0000000E+00 1.0000000E+00 25 2.9067138E+02 1.0000000E+00 1.0000000E+00 26 1.6456911E+02 1.0000000E+00 1.0000000E+00 27 9.3173924E+01 1.0000000E+00 1.0000000E+00 28 5.2752184E+01 1.0000000E+00 1.0000000E+00 29 2.9866649E+01 1.0000000E+00 1.0000000E+00 30 1.6909570E+01 1.0000000E+00 1.0000000E+00 31 9.5736734E+00 1.0000000E+00 1.0000000E+00 32 5.4203167E+00 1.0000000E+00 1.0000000E+00 33 3.0688151E+00 1.0000000E+00 1.0000000E+00 34 1.7374678E+00 1.0000000E+00 1.0000000E+00 35 9.8370036E-01 1.0000000E+00 1.0000000E+00 36 5.5694061E-01 1.0000000E+00 1.0000000E+00 37 3.1532248E-01 1.0000000E+00 1.0000000E+00 38 1.7852580E-01 1.0000000E+00 1.0000000E+00 39 1.0107577E-01 1.0000000E+00 1.0000000E+00 40 5.7225962E-02 1.0000000E+00 1.0000000E+00 41 3.2399564E-02 1.0000000E+00 1.0000000E+00 42 1.8343627E-02 1.0000000E+00 1.0000000E+00 43 1.0385592E-02 1.0000000E+00 1.0000000E+00 44 5.8800000E-03 1.0000000E+00 1.0000000E+00 P- 1 2.4950000E+08 1.0000000E+00 1.0000000E+00 2 1.3985048E+08 1.0000000E+00 1.0000000E+00 3 7.8389406E+07 1.0000000E+00 1.0000000E+00 4 4.3939063E+07 1.0000000E+00 1.0000000E+00 5 2.4628854E+07 1.0000000E+00 1.0000000E+00 6 1.3805038E+07 1.0000000E+00 1.0000000E+00 7 7.7380410E+06 1.0000000E+00 1.0000000E+00 8 4.3373497E+06 1.0000000E+00 1.0000000E+00 9 2.4311841E+06 1.0000000E+00 1.0000000E+00 10 1.3627345E+06 1.0000000E+00 1.0000000E+00 11 7.6384401E+05 1.0000000E+00 1.0000000E+00 12 4.2815211E+05 1.0000000E+00 1.0000000E+00 13 2.3998909E+05 1.0000000E+00 1.0000000E+00 14 1.3451940E+05 1.0000000E+00 1.0000000E+00 15 7.5401213E+04 1.0000000E+00 1.0000000E+00 16 4.2264112E+04 1.0000000E+00 1.0000000E+00 17 2.3690005E+04 1.0000000E+00 1.0000000E+00 18 1.3278792E+04 1.0000000E+00 1.0000000E+00 19 7.4430679E+03 1.0000000E+00 1.0000000E+00 20 4.1720105E+03 1.0000000E+00 1.0000000E+00 21 2.3385077E+03 1.0000000E+00 1.0000000E+00 22 1.3107873E+03 1.0000000E+00 1.0000000E+00 23 7.3472638E+02 1.0000000E+00 1.0000000E+00 24 4.1183101E+02 1.0000000E+00 1.0000000E+00 25 2.3084074E+02 1.0000000E+00 1.0000000E+00 26 1.2939154E+02 1.0000000E+00 1.0000000E+00 27 7.2526928E+01 1.0000000E+00 1.0000000E+00 28 4.0653009E+01 1.0000000E+00 1.0000000E+00 29 2.2786945E+01 1.0000000E+00 1.0000000E+00 30 1.2772606E+01 1.0000000E+00 1.0000000E+00 31 7.1593392E+00 1.0000000E+00 1.0000000E+00 32 4.0129740E+00 1.0000000E+00 1.0000000E+00 33 2.2493641E+00 1.0000000E+00 1.0000000E+00 34 1.2608203E+00 1.0000000E+00 1.0000000E+00 35 7.0671871E-01 1.0000000E+00 1.0000000E+00 36 3.9613207E-01 1.0000000E+00 1.0000000E+00 37 2.2204112E-01 1.0000000E+00 1.0000000E+00 38 1.2445915E-01 1.0000000E+00 1.0000000E+00 39 6.9762212E-02 1.0000000E+00 1.0000000E+00 40 3.9103322E-02 1.0000000E+00 1.0000000E+00 41 2.1918310E-02 1.0000000E+00 1.0000000E+00 42 1.2285716E-02 1.0000000E+00 1.0000000E+00 43 6.8864261E-03 1.0000000E+00 1.0000000E+00 44 3.8600000E-03 1.0000000E+00 1.0000000E+00 P+ 1 2.0100000E+07 1.0000000E+00 1.0000000E+00 2 1.1922144E+07 1.0000000E+00 1.0000000E+00 3 7.0715183E+06 1.0000000E+00 1.0000000E+00 4 4.1944110E+06 1.0000000E+00 1.0000000E+00 5 2.4878792E+06 1.0000000E+00 1.0000000E+00 6 1.4756644E+06 1.0000000E+00 1.0000000E+00 7 8.7527777E+05 1.0000000E+00 1.0000000E+00 8 5.1916357E+05 1.0000000E+00 1.0000000E+00 9 3.0793745E+05 1.0000000E+00 1.0000000E+00 10 1.8265048E+05 1.0000000E+00 1.0000000E+00 11 1.0833758E+05 1.0000000E+00 1.0000000E+00 12 6.4259514E+04 1.0000000E+00 1.0000000E+00 13 3.8114984E+04 1.0000000E+00 1.0000000E+00 14 2.2607579E+04 1.0000000E+00 1.0000000E+00 15 1.3409493E+04 1.0000000E+00 1.0000000E+00 16 7.9537267E+03 1.0000000E+00 1.0000000E+00 17 4.7176853E+03 1.0000000E+00 1.0000000E+00 18 2.7982549E+03 1.0000000E+00 1.0000000E+00 19 1.6597611E+03 1.0000000E+00 1.0000000E+00 20 9.8447319E+02 1.0000000E+00 1.0000000E+00 21 5.8393190E+02 1.0000000E+00 1.0000000E+00 22 3.4635424E+02 1.0000000E+00 1.0000000E+00 23 2.0543707E+02 1.0000000E+00 1.0000000E+00 24 1.2185325E+02 1.0000000E+00 1.0000000E+00 25 7.2276219E+01 1.0000000E+00 1.0000000E+00 26 4.2870025E+01 1.0000000E+00 1.0000000E+00 27 2.5427991E+01 1.0000000E+00 1.0000000E+00 28 1.5082396E+01 1.0000000E+00 1.0000000E+00 29 8.9459951E+00 1.0000000E+00 1.0000000E+00 30 5.3062409E+00 1.0000000E+00 1.0000000E+00 31 3.1473517E+00 1.0000000E+00 1.0000000E+00 32 1.8668249E+00 1.0000000E+00 1.0000000E+00 33 1.1072913E+00 1.0000000E+00 1.0000000E+00 34 6.5678041E-01 1.0000000E+00 1.0000000E+00 35 3.8956371E-01 1.0000000E+00 1.0000000E+00 36 2.3106640E-01 1.0000000E+00 1.0000000E+00 37 1.3705507E-01 1.0000000E+00 1.0000000E+00 38 8.1293050E-02 1.0000000E+00 1.0000000E+00 39 4.8218281E-02 1.0000000E+00 1.0000000E+00 40 2.8600263E-02 1.0000000E+00 1.0000000E+00 41 1.6964003E-02 1.0000000E+00 1.0000000E+00 42 1.0062054E-02 1.0000000E+00 1.0000000E+00 43 5.9682218E-03 1.0000000E+00 1.0000000E+00 44 3.5400000E-03 1.0000000E+00 1.0000000E+00 D- 1 8.2000000E+05 1.0000000E+00 1.0000000E+00 2 4.7626832E+05 1.0000000E+00 1.0000000E+00 3 2.7662380E+05 1.0000000E+00 1.0000000E+00 4 1.6066726E+05 1.0000000E+00 1.0000000E+00 5 9.3317959E+04 1.0000000E+00 1.0000000E+00 6 5.4200473E+04 1.0000000E+00 1.0000000E+00 7 3.1480449E+04 1.0000000E+00 1.0000000E+00 8 1.8284318E+04 1.0000000E+00 1.0000000E+00 9 1.0619807E+04 1.0000000E+00 1.0000000E+00 10 6.1681434E+03 1.0000000E+00 1.0000000E+00 11 3.5825504E+03 1.0000000E+00 1.0000000E+00 12 2.0807991E+03 1.0000000E+00 1.0000000E+00 13 1.2085594E+03 1.0000000E+00 1.0000000E+00 14 7.0194945E+02 1.0000000E+00 1.0000000E+00 15 4.0770279E+02 1.0000000E+00 1.0000000E+00 16 2.3679991E+02 1.0000000E+00 1.0000000E+00 17 1.3753695E+02 1.0000000E+00 1.0000000E+00 18 7.9883525E+01 1.0000000E+00 1.0000000E+00 19 4.6397552E+01 1.0000000E+00 1.0000000E+00 20 2.6948395E+01 1.0000000E+00 1.0000000E+00 21 1.5652033E+01 1.0000000E+00 1.0000000E+00 22 9.0909360E+00 1.0000000E+00 1.0000000E+00 23 5.2801523E+00 1.0000000E+00 1.0000000E+00 24 3.0667918E+00 1.0000000E+00 1.0000000E+00 25 1.7812388E+00 1.0000000E+00 1.0000000E+00 26 1.0345702E+00 1.0000000E+00 1.0000000E+00 27 6.0089395E-01 1.0000000E+00 1.0000000E+00 28 3.4900823E-01 1.0000000E+00 1.0000000E+00 29 2.0270923E-01 1.0000000E+00 1.0000000E+00 30 1.1773657E-01 1.0000000E+00 1.0000000E+00 31 6.8383167E-02 1.0000000E+00 1.0000000E+00 32 3.9717971E-02 1.0000000E+00 1.0000000E+00 33 2.3068794E-02 1.0000000E+00 1.0000000E+00 34 1.3398703E-02 1.0000000E+00 1.0000000E+00 35 7.7821678E-03 1.0000000E+00 1.0000000E+00 36 4.5200000E-03 1.0000000E+00 1.0000000E+00 D+ 1 1.6500000E+05 1.0000000E+00 1.0000000E+00 2 9.9977070E+04 1.0000000E+00 1.0000000E+00 3 6.0578269E+04 1.0000000E+00 1.0000000E+00 4 3.6705684E+04 1.0000000E+00 1.0000000E+00 5 2.2240768E+04 1.0000000E+00 1.0000000E+00 6 1.3476162E+04 1.0000000E+00 1.0000000E+00 7 8.1654983E+03 1.0000000E+00 1.0000000E+00 8 4.9476521E+03 1.0000000E+00 1.0000000E+00 9 2.9978894E+03 1.0000000E+00 1.0000000E+00 10 1.8164861E+03 1.0000000E+00 1.0000000E+00 11 1.1006482E+03 1.0000000E+00 1.0000000E+00 12 6.6690656E+02 1.0000000E+00 1.0000000E+00 13 4.0409311E+02 1.0000000E+00 1.0000000E+00 14 2.4484876E+02 1.0000000E+00 1.0000000E+00 15 1.4835916E+02 1.0000000E+00 1.0000000E+00 16 8.9894024E+01 1.0000000E+00 1.0000000E+00 17 5.4468734E+01 1.0000000E+00 1.0000000E+00 18 3.3003784E+01 1.0000000E+00 1.0000000E+00 19 1.9997707E+01 1.0000000E+00 1.0000000E+00 20 1.2117043E+01 1.0000000E+00 1.0000000E+00 21 7.3419786E+00 1.0000000E+00 1.0000000E+00 22 4.4486637E+00 1.0000000E+00 1.0000000E+00 23 2.6955416E+00 1.0000000E+00 1.0000000E+00 24 1.6332869E+00 1.0000000E+00 1.0000000E+00 25 9.8964389E-01 1.0000000E+00 1.0000000E+00 26 5.9964664E-01 1.0000000E+00 1.0000000E+00 27 3.6333887E-01 1.0000000E+00 1.0000000E+00 28 2.2015488E-01 1.0000000E+00 1.0000000E+00 29 1.3339661E-01 1.0000000E+00 1.0000000E+00 30 8.0827890E-02 1.0000000E+00 1.0000000E+00 31 4.8975367E-02 1.0000000E+00 1.0000000E+00 32 2.9675234E-02 1.0000000E+00 1.0000000E+00 33 1.7980866E-02 1.0000000E+00 1.0000000E+00 34 1.0894996E-02 1.0000000E+00 1.0000000E+00 35 6.6015138E-03 1.0000000E+00 1.0000000E+00 36 4.0000000E-03 1.0000000E+00 1.0000000E+00 F- 1 9.8000000E+03 1.0000000E+00 1.0000000E+00 2 6.3777470E+03 1.0000000E+00 1.0000000E+00 3 4.1505772E+03 1.0000000E+00 1.0000000E+00 4 2.7011562E+03 1.0000000E+00 1.0000000E+00 5 1.7578868E+03 1.0000000E+00 1.0000000E+00 6 1.1440160E+03 1.0000000E+00 1.0000000E+00 7 7.4451478E+02 1.0000000E+00 1.0000000E+00 8 4.8452315E+02 1.0000000E+00 1.0000000E+00 9 3.1532307E+02 1.0000000E+00 1.0000000E+00 10 2.0520926E+02 1.0000000E+00 1.0000000E+00 11 1.3354824E+02 1.0000000E+00 1.0000000E+00 12 8.6911924E+01 1.0000000E+00 1.0000000E+00 13 5.6561455E+01 1.0000000E+00 1.0000000E+00 14 3.6809658E+01 1.0000000E+00 1.0000000E+00 15 2.3955376E+01 1.0000000E+00 1.0000000E+00 16 1.5589931E+01 1.0000000E+00 1.0000000E+00 17 1.0145779E+01 1.0000000E+00 1.0000000E+00 18 6.6027768E+00 1.0000000E+00 1.0000000E+00 19 4.2970244E+00 1.0000000E+00 1.0000000E+00 20 2.7964627E+00 1.0000000E+00 1.0000000E+00 21 1.8199114E+00 1.0000000E+00 1.0000000E+00 22 1.1843810E+00 1.0000000E+00 1.0000000E+00 23 7.7078394E-01 1.0000000E+00 1.0000000E+00 24 5.0161887E-01 1.0000000E+00 1.0000000E+00 25 3.2644880E-01 1.0000000E+00 1.0000000E+00 26 2.1244978E-01 1.0000000E+00 1.0000000E+00 27 1.3826030E-01 1.0000000E+00 1.0000000E+00 28 8.9978489E-02 1.0000000E+00 1.0000000E+00 29 5.8557147E-02 1.0000000E+00 1.0000000E+00 30 3.8108435E-02 1.0000000E+00 1.0000000E+00 31 2.4800608E-02 1.0000000E+00 1.0000000E+00 32 1.6140000E-02 1.0000000E+00 1.0000000E+00 F+ 1 7.7500000E+03 1.0000000E+00 1.0000000E+00 2 5.0688668E+03 1.0000000E+00 1.0000000E+00 3 3.3152788E+03 1.0000000E+00 1.0000000E+00 4 2.1683493E+03 1.0000000E+00 1.0000000E+00 5 1.4182031E+03 1.0000000E+00 1.0000000E+00 6 9.2757194E+02 1.0000000E+00 1.0000000E+00 7 6.0667595E+02 1.0000000E+00 1.0000000E+00 8 3.9679479E+02 1.0000000E+00 1.0000000E+00 9 2.5952257E+02 1.0000000E+00 1.0000000E+00 10 1.6974005E+02 1.0000000E+00 1.0000000E+00 11 1.1101803E+02 1.0000000E+00 1.0000000E+00 12 7.2611043E+01 1.0000000E+00 1.0000000E+00 13 4.7491059E+01 1.0000000E+00 1.0000000E+00 14 3.1061401E+01 1.0000000E+00 1.0000000E+00 15 2.0315626E+01 1.0000000E+00 1.0000000E+00 16 1.3287381E+01 1.0000000E+00 1.0000000E+00 17 8.6905763E+00 1.0000000E+00 1.0000000E+00 18 5.6840482E+00 1.0000000E+00 1.0000000E+00 19 3.7176366E+00 1.0000000E+00 1.0000000E+00 20 2.4315103E+00 1.0000000E+00 1.0000000E+00 21 1.5903228E+00 1.0000000E+00 1.0000000E+00 22 1.0401464E+00 1.0000000E+00 1.0000000E+00 23 6.8030498E-01 1.0000000E+00 1.0000000E+00 24 4.4495166E-01 1.0000000E+00 1.0000000E+00 25 2.9101945E-01 1.0000000E+00 1.0000000E+00 26 1.9034049E-01 1.0000000E+00 1.0000000E+00 27 1.2449169E-01 1.0000000E+00 1.0000000E+00 28 8.1423459E-02 1.0000000E+00 1.0000000E+00 29 5.3254797E-02 1.0000000E+00 1.0000000E+00 30 3.4831158E-02 1.0000000E+00 1.0000000E+00 31 2.2781226E-02 1.0000000E+00 1.0000000E+00 32 1.4900000E-02 1.0000000E+00 1.0000000E+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ -3.2558671E+03 -5.8788124E+02 -1.4375343E+02 -3.3985677E+01 -6.1449833E+00 -5.6650503E-01 ------------ ------------ ------------ ------------ ------------ ------------ *** 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-1.0707152E-07 -5.0610607E-07 -2.3265584E-05 67 -3.7353120E-08 2.2012348E-07 -1.1493534E-06 68 -2.8317886E-08 -1.4537730E-07 -4.9108262E-07 69 -7.9633511E-09 6.0879797E-08 1.8536863E-07 70 -9.7993856E-09 -3.4489572E-08 -8.1901890E-08 71 7.4482269E-10 1.0758689E-08 2.9537489E-08 72 -4.3336337E-09 -4.5206024E-09 -4.6194031E-09 3D+ 4D+ 5D+ -9.2970285E+01 -1.6065618E+01 -1.0360274E+00 ------------ ------------ ------------ *** Large-Component *** 1 7.3215562E-07 3.9258979E-07 -1.3457240E-07 2 -3.5685226E-07 -2.1754796E-07 7.8082566E-08 3 2.9623706E-06 1.6443175E-06 -5.7105457E-07 4 2.9158351E-06 1.3635890E-06 -4.4053017E-07 5 1.3566127E-05 7.5124539E-06 -2.6062430E-06 6 3.1900564E-05 1.6225445E-05 -5.4416173E-06 7 9.3841909E-05 5.0784658E-05 -1.7460599E-05 8 2.5855388E-04 1.3490119E-04 -4.5704084E-05 9 7.2443474E-04 3.8778797E-04 -1.3268987E-04 10 2.0126055E-03 1.0640737E-03 -3.6211339E-04 11 5.4748015E-03 2.9332829E-03 -1.0027217E-03 12 1.4333723E-02 7.6757302E-03 -2.6202986E-03 13 3.5024836E-02 1.8994034E-02 -6.5053287E-03 14 7.8497216E-02 4.3035857E-02 -1.4761296E-02 15 1.5256509E-01 8.4706914E-02 -2.9135100E-02 16 2.4295369E-01 1.3303894E-01 -4.5625633E-02 17 2.9665083E-01 1.5173582E-01 -5.1281234E-02 18 2.3834139E-01 5.3294888E-02 -1.1047894E-02 19 1.1229039E-01 -1.5638006E-01 7.2586389E-02 20 2.7844995E-02 -3.3905923E-01 1.4594385E-01 21 3.0750688E-03 -3.5945972E-01 1.5309486E-01 22 5.2878942E-04 -2.0938877E-01 2.8500641E-02 23 -3.7139017E-05 -6.7320638E-02 -1.5937619E-01 24 8.1816205E-05 -1.0403278E-02 -2.8802943E-01 25 -6.0294679E-05 -1.3654747E-03 -3.0820438E-01 26 4.4610647E-05 1.7003702E-04 -2.3893898E-01 27 -3.3896255E-05 -2.1724994E-04 -1.3651612E-01 28 2.5686152E-05 1.7827474E-04 -5.4422841E-02 29 -1.8973575E-05 -1.2716211E-04 -1.3445465E-02 30 1.3967927E-05 9.9754405E-05 -2.0184527E-03 31 -9.9556363E-06 -7.0794282E-05 -2.8316925E-04 32 6.8169202E-06 4.9279826E-05 -3.9524359E-05 33 -4.3220498E-06 -3.1422671E-05 9.6724813E-07 34 2.3883083E-06 1.7443685E-05 -1.7551130E-06 35 -1.0167547E-06 -7.4477562E-06 7.9356351E-07 36 2.4583561E-07 1.8041142E-06 -2.0100320E-07 *** Small-Component *** 37 1.0185796E-06 5.5646045E-07 -1.9215622E-07 38 -7.4830532E-08 -1.1513287E-07 4.9460443E-08 39 3.1266671E-06 1.8171554E-06 -6.4172397E-07 40 4.1131029E-06 1.8694794E-06 -5.9617312E-07 41 1.2319826E-05 6.9611628E-06 -2.4337097E-06 42 2.7036639E-05 1.3577804E-05 -4.5317787E-06 43 6.3851911E-05 3.4663079E-05 -1.1937344E-05 44 1.4738993E-04 7.6524218E-05 -2.5888275E-05 45 3.3513347E-04 1.7917060E-04 -6.1307018E-05 46 7.5382920E-04 3.9738443E-04 -1.3514412E-04 47 1.6417283E-03 8.7776772E-04 -2.9995627E-04 48 3.4197720E-03 1.8270667E-03 -6.2343192E-04 49 6.6067418E-03 3.5756783E-03 -1.2242055E-03 50 1.1659819E-02 6.3801576E-03 -2.1876114E-03 51 1.7778446E-02 9.8548965E-03 -3.3886514E-03 52 2.2141778E-02 1.2108441E-02 -4.1516449E-03 53 2.1112165E-02 1.0791300E-02 -3.6469743E-03 54 1.3229404E-02 2.9685897E-03 -6.1882070E-04 55 4.8553062E-03 -6.7365145E-03 3.1264775E-03 56 9.3770882E-04 -1.1387275E-02 4.9002745E-03 57 8.0458183E-05 -9.4029466E-03 4.0039526E-03 58 1.0863486E-05 -4.2644658E-03 5.8099579E-04 59 -6.5309622E-07 -1.0674001E-03 -2.5254123E-03 60 1.0563552E-06 -1.2835390E-04 -3.5532661E-03 61 -6.1332432E-07 -1.3145478E-05 -2.9597655E-03 62 3.5850539E-07 1.2927449E-06 -1.7861770E-03 63 -2.1551797E-07 -1.2801476E-06 -7.9438252E-04 64 1.2967913E-07 8.1919496E-07 -2.4651510E-04 65 -7.6578967E-08 -4.5684188E-07 -4.7404852E-05 66 4.5300740E-08 2.7988962E-07 -5.5412569E-06 67 -2.6189718E-08 -1.5555734E-07 -6.0390065E-07 68 1.4695808E-08 8.4895145E-08 -6.6451759E-08 69 -7.7457983E-09 -4.2560100E-08 1.7165323E-09 70 3.6261669E-09 1.8644665E-08 -2.0323252E-09 71 -1.3417556E-09 -6.3180133E-09 7.4034162E-10 72 2.9177812E-10 1.2254969E-09 -1.5346169E-10 4F- -5.9332715E+00 ------------ *** Large-Component *** 1 4.2431201E-06 2 -4.6944696E-06 3 1.7127342E-05 4 2.2752895E-06 5 5.7217156E-05 6 9.7910281E-05 7 3.2583675E-04 8 8.1739804E-04 9 2.2157700E-03 10 5.6732698E-03 11 1.3883128E-02 12 3.0318799E-02 13 6.0230111E-02 14 1.0814173E-01 15 1.6435048E-01 16 2.0859153E-01 17 2.2645328E-01 18 2.0579575E-01 19 1.5129853E-01 20 8.8581228E-02 21 4.0203377E-02 22 1.3414767E-02 23 3.1557113E-03 24 5.7604368E-04 25 1.0867845E-04 26 1.9593584E-05 27 3.0085425E-06 28 1.5613604E-07 29 1.3749506E-07 30 -5.6949908E-08 31 2.5853228E-08 32 -6.2211028E-09 *** Small-Component *** 33 1.2521007E-06 34 -4.5068212E-07 35 4.1678455E-06 36 4.0631809E-06 37 1.5639433E-05 38 3.2367512E-05 39 8.0567144E-05 40 1.8035974E-04 41 4.0044640E-04 42 8.5257520E-04 43 1.7054454E-03 44 3.0403643E-03 45 4.9026303E-03 46 7.1322529E-03 47 8.7663796E-03 48 8.9913640E-03 49 7.8817128E-03 50 5.7818695E-03 51 3.4297597E-03 52 1.6201636E-03 53 5.9290724E-04 54 1.5954929E-04 55 3.0111814E-05 56 4.4308609E-06 57 6.1255046E-07 58 1.0437481E-07 59 -1.1745684E-08 60 7.2797596E-09 61 -7.6982805E-09 62 2.0427513E-09 63 -1.2350632E-09 64 -2.4462134E-10 4F+ -5.7414379E+00 ------------ *** Large-Component *** 1 1.8193249E-06 2 -8.9164842E-07 3 9.3860237E-06 4 1.0919691E-05 5 5.3364702E-05 6 1.3465366E-04 7 4.1102937E-04 8 1.1162763E-03 9 3.0183648E-03 10 7.7432054E-03 11 1.8297617E-02 12 3.8578704E-02 13 7.4281864E-02 14 1.2583070E-01 15 1.7846948E-01 16 2.1505335E-01 17 2.2229584E-01 18 1.9035980E-01 19 1.3174697E-01 20 7.2800321E-02 21 3.1121709E-02 22 9.7623360E-03 23 2.2039051E-03 24 4.1487037E-04 25 8.4880618E-05 26 1.4729970E-05 27 2.7478002E-06 28 -2.5336868E-07 29 3.3470211E-07 30 -1.7142023E-07 31 7.1408107E-08 32 -1.6216044E-08 *** Small-Component *** 33 1.3031859E-06 34 -3.6215243E-07 35 4.7487816E-06 36 5.3645207E-06 37 1.9718343E-05 38 4.2421617E-05 39 1.0525880E-04 40 2.3536147E-04 41 5.1925380E-04 42 1.0867148E-03 43 2.0878692E-03 44 3.5733921E-03 45 5.5794280E-03 46 7.6583318E-03 47 8.7935499E-03 48 8.5745817E-03 49 7.1708181E-03 50 4.9673369E-03 51 2.7806069E-03 52 1.2427098E-03 53 4.2963422E-04 54 1.0900464E-04 55 1.9893058E-05 56 3.0346242E-06 57 4.9736657E-07 58 7.3223056E-08 59 8.5433907E-09 60 6.2992658E-10 61 -5.5033309E-11 62 1.4497960E-10 63 -9.1614472E-11 64 2.9022424E-11 RADIAL MOMENTS Sym Orb

S+ 1 2.59119E+04 1.01239E+02 1.60542E-02 3.57430E-04 1.01865E-05 3.54086E-07 2 3.75939E+03 2.50499E+01 6.68829E-02 5.36147E-03 4.91025E-04 5.07101E-05 3 8.66601E+02 9.19898E+00 1.73687E-01 3.46624E-02 7.61298E-03 1.82288E-03 4 2.21997E+02 3.88802E+00 3.83977E-01 1.66457E-01 7.84871E-02 3.99078E-02 5 4.53874E+01 1.58479E+00 8.64440E-01 8.37001E-01 8.83486E-01 1.01076E+00 6 5.27535E+00 5.37337E-01 2.39157E+00 6.52570E+00 1.99953E+01 6.85537E+01 P- 1 1.18316E+03 2.49602E+01 5.49507E-02 3.78484E-03 3.12492E-04 3.01793E-05 2 2.79401E+02 9.09640E+00 1.64405E-01 3.15834E-02 6.74979E-03 1.58778E-03 3 7.06065E+01 3.77625E+00 3.85630E-01 1.69228E-01 8.12261E-02 4.22773E-02 4 1.33569E+01 1.46475E+00 9.24517E-01 9.63847E-01 1.10463E+00 1.38574E+00 5 1.03438E+00 4.13768E-01 3.07387E+00 1.09541E+01 4.46275E+01 2.06520E+02 P+ 1 5.44975E+02 1.99546E+01 6.38295E-02 4.96288E-03 4.55958E-04 4.84167E-05 2 1.31010E+02 7.79326E+00 1.80518E-01 3.78687E-02 8.81677E-03 2.25433E-03 3 3.37204E+01 3.34521E+00 4.18427E-01 1.98968E-01 1.03468E-01 5.83501E-02 4 6.38326E+00 1.31004E+00 1.01115E+00 1.15358E+00 1.44948E+00 1.99858E+00 5 4.64339E-01 3.58097E-01 3.51618E+00 1.43603E+01 6.71932E+01 3.57568E+02 D- 1 7.39194E+01 7.67348E+00 1.57098E-01 2.89799E-02 6.16066E-03 1.48806E-03 2 1.79311E+01 3.14402E+00 4.23552E-01 2.07154E-01 1.12645E-01 6.75144E-02 3 2.53934E+00 1.03633E+00 1.26408E+00 1.85363E+00 3.09936E+00 5.90043E+00 D+ 1 6.72285E+01 7.38279E+00 1.61993E-01 3.06862E-02 6.68275E-03 1.65117E-03 2 1.62976E+01 3.04279E+00 4.34381E-01 2.17648E-01 1.21220E-01 7.44052E-02 3 2.25804E+00 9.94672E-01 1.31189E+00 1.99935E+00 3.48210E+00 6.92057E+00 F- 1 8.98030E+00 2.69849E+00 4.48968E-01 2.40729E-01 1.52264E-01 1.12387E-01 F+ 1 8.70559E+00 2.65988E+00 4.55054E-01 2.47216E-01 1.58434E-01 1.18516E-01 ***************************************************************************************** ***************************************************************************************** Bi [Hg]6p(3) TW-Mod set18 (44s44p36d32f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 83.0 Atomic Mass = 209.0 Nuclear Radius = 1.349410E-04 Speed of Light = 137.0359955 S+ P- P+ D- D+ F- F+ Number of Closed Shells 6 4 4 3 3 1 1 Open Shells 0 1 1 0 0 0 0 Conf Weight Open Shell Occupation Numbers 1 0.20000000 0.0 2.0 1.0 0.0 0.0 0.0 0.0 2 0.60000000 0.0 1.0 2.0 0.0 0.0 0.0 0.0 3 0.20000000 0.0 0.0 3.0 0.0 0.0 0.0 0.0 ENERGIES Total Energy = -2.15656383006677E+04 Mass Energy = -2.15552649988217E+04 Kinetic Energy = 4.67342277767832E+04 Potential Energy = -4.67446010786292E+04 NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 2.4700000E+08 1.0000000E+00 1.0000000E+00 2 1.3984373E+08 1.0000000E+00 1.0000000E+00 3 7.9175181E+07 1.0000000E+00 1.0000000E+00 4 4.4826530E+07 1.0000000E+00 1.0000000E+00 5 2.5379390E+07 1.0000000E+00 1.0000000E+00 6 1.4369023E+07 1.0000000E+00 1.0000000E+00 7 8.1352946E+06 1.0000000E+00 1.0000000E+00 8 4.6059513E+06 1.0000000E+00 1.0000000E+00 9 2.6077466E+06 1.0000000E+00 1.0000000E+00 10 1.4764252E+06 1.0000000E+00 1.0000000E+00 11 8.3590612E+05 1.0000000E+00 1.0000000E+00 12 4.7326410E+05 1.0000000E+00 1.0000000E+00 13 2.6794744E+05 1.0000000E+00 1.0000000E+00 14 1.5170352E+05 1.0000000E+00 1.0000000E+00 15 8.5889827E+04 1.0000000E+00 1.0000000E+00 16 4.8628154E+04 1.0000000E+00 1.0000000E+00 17 2.7531751E+04 1.0000000E+00 1.0000000E+00 18 1.5587623E+04 1.0000000E+00 1.0000000E+00 19 8.8252283E+03 1.0000000E+00 1.0000000E+00 20 4.9965703E+03 1.0000000E+00 1.0000000E+00 21 2.8289030E+03 1.0000000E+00 1.0000000E+00 22 1.6016371E+03 1.0000000E+00 1.0000000E+00 23 9.0679719E+02 1.0000000E+00 1.0000000E+00 24 5.1340042E+02 1.0000000E+00 1.0000000E+00 25 2.9067138E+02 1.0000000E+00 1.0000000E+00 26 1.6456911E+02 1.0000000E+00 1.0000000E+00 27 9.3173924E+01 1.0000000E+00 1.0000000E+00 28 5.2752184E+01 1.0000000E+00 1.0000000E+00 29 2.9866649E+01 1.0000000E+00 1.0000000E+00 30 1.6909570E+01 1.0000000E+00 1.0000000E+00 31 9.5736734E+00 1.0000000E+00 1.0000000E+00 32 5.4203167E+00 1.0000000E+00 1.0000000E+00 33 3.0688151E+00 1.0000000E+00 1.0000000E+00 34 1.7374678E+00 1.0000000E+00 1.0000000E+00 35 9.8370036E-01 1.0000000E+00 1.0000000E+00 36 5.5694061E-01 1.0000000E+00 1.0000000E+00 37 3.1532248E-01 1.0000000E+00 1.0000000E+00 38 1.7852580E-01 1.0000000E+00 1.0000000E+00 39 1.0107577E-01 1.0000000E+00 1.0000000E+00 40 5.7225962E-02 1.0000000E+00 1.0000000E+00 41 3.2399564E-02 1.0000000E+00 1.0000000E+00 42 1.8343627E-02 1.0000000E+00 1.0000000E+00 43 1.0385592E-02 1.0000000E+00 1.0000000E+00 44 5.8800000E-03 1.0000000E+00 1.0000000E+00 P- 1 2.4950000E+08 1.0000000E+00 1.0000000E+00 2 1.3985048E+08 1.0000000E+00 1.0000000E+00 3 7.8389406E+07 1.0000000E+00 1.0000000E+00 4 4.3939063E+07 1.0000000E+00 1.0000000E+00 5 2.4628854E+07 1.0000000E+00 1.0000000E+00 6 1.3805038E+07 1.0000000E+00 1.0000000E+00 7 7.7380410E+06 1.0000000E+00 1.0000000E+00 8 4.3373497E+06 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8.9255997E-04 9 2.4161682E-03 10 6.1680142E-03 11 1.4995582E-02 12 3.2493377E-02 13 6.4215174E-02 14 1.1409445E-01 15 1.7067919E-01 16 2.1355622E-01 17 2.2806338E-01 18 2.0177810E-01 19 1.4304452E-01 20 7.9879458E-02 21 3.3836930E-02 22 1.0187414E-02 23 2.1104375E-03 24 3.4839405E-04 25 6.2844389E-05 26 9.1348703E-06 27 2.0475717E-06 28 -4.1687854E-07 29 3.7562725E-07 30 -2.0208417E-07 31 8.6501077E-08 32 -2.0670468E-08 *** Small-Component *** 33 1.3851512E-06 34 -5.0271979E-07 35 4.6055657E-06 36 4.4602082E-06 37 1.7223873E-05 38 3.5519010E-05 39 8.8289682E-05 40 1.9699472E-04 41 4.3666995E-04 42 9.2700171E-04 43 1.8422496E-03 44 3.2586891E-03 45 5.2271333E-03 46 7.5250800E-03 47 9.1041374E-03 48 9.2055229E-03 49 7.9377557E-03 50 5.6689594E-03 51 3.2425165E-03 52 1.4609168E-03 53 4.9889116E-04 54 1.2111126E-04 55 2.0061547E-05 56 2.6707723E-06 57 3.2297012E-07 58 5.4122193E-08 59 -1.7303094E-08 60 6.6094960E-09 61 -7.8057237E-09 62 2.1590771E-09 63 -1.3092837E-09 64 -2.1658158E-10 4F+ 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1.2982213E-05 56 1.7947506E-06 57 2.8745800E-07 58 2.5847303E-08 59 8.8301117E-09 60 -2.7417148E-09 61 1.4157654E-09 62 -5.1816957E-10 63 1.2390844E-10 64 -9.9966292E-12 RADIAL MOMENTS Sym Orb

S+ 1 2.71004E+04 1.03165E+02 1.57939E-02 3.46326E-04 9.72719E-06 3.33357E-07 2 3.96529E+03 2.55792E+01 6.57524E-02 5.18508E-03 4.67251E-04 4.74875E-05 3 9.16529E+02 9.38873E+00 1.70745E-01 3.35059E-02 7.23611E-03 1.70369E-03 4 2.36178E+02 3.97413E+00 3.76756E-01 1.60259E-01 7.41295E-02 3.69650E-02 5 4.94313E+01 1.63482E+00 8.40688E-01 7.91111E-01 8.10501E-01 8.98564E-01 6 6.28179E+00 5.74435E-01 2.24288E+00 5.71828E+00 1.62975E+01 5.17534E+01 P- 1 1.24863E+03 2.54885E+01 5.39579E-02 3.65306E-03 2.96615E-04 2.81905E-05 2 2.95964E+02 9.28570E+00 1.61515E-01 3.04925E-02 6.40437E-03 1.48055E-03 3 7.52766E+01 3.86243E+00 3.78011E-01 1.62610E-01 7.64866E-02 3.89992E-02 4 1.46551E+01 1.51654E+00 8.95662E-01 9.03641E-01 1.00027E+00 1.20916E+00 5 1.35092E+00 4.58979E-01 2.78016E+00 8.90687E+00 3.24152E+01 1.33342E+02 P+ 1 5.60444E+02 2.02326E+01 6.29619E-02 4.82922E-03 4.37689E-04 4.58492E-05 2 1.35241E+02 7.91560E+00 1.77832E-01 3.67543E-02 8.43042E-03 2.12334E-03 3 3.50576E+01 3.40901E+00 4.11005E-01 1.91961E-01 9.80141E-02 5.42469E-02 4 6.84939E+00 1.35421E+00 9.80088E-01 1.08242E+00 1.31377E+00 1.74537E+00 5 5.90482E-01 3.96419E-01 3.18617E+00 1.17389E+01 4.93367E+01 2.35170E+02 D- 1 7.63298E+01 7.79629E+00 1.54632E-01 2.80756E-02 5.87380E-03 1.39608E-03 2 1.86880E+01 3.20959E+00 4.15035E-01 1.98844E-01 1.05845E-01 6.20470E-02 3 2.81546E+00 1.09047E+00 1.20118E+00 1.66538E+00 2.61545E+00 4.64476E+00 D+ 1 6.92434E+01 7.49325E+00 1.59577E-01 2.97725E-02 6.38480E-03 1.55318E-03 2 1.69467E+01 3.10410E+00 4.25832E-01 2.09090E-01 1.14038E-01 6.84830E-02 3 2.50939E+00 1.04843E+00 1.24390E+00 1.78756E+00 2.91467E+00 5.38388E+00 F- 1 9.43009E+00 2.76844E+00 4.36454E-01 2.26822E-01 1.38611E-01 9.85122E-02 F+ 1 9.13711E+00 2.72835E+00 4.42402E-01 2.32945E-01 1.44217E-01 1.03854E-01 *****************************************************************************************