****************************************************************************************************************** Rb [Kr]5s(1) TW-Mod set18 (44s44p36d32f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 37.0 Atomic Mass = 85.0 Nuclear Radius = 1.035804E-04 Speed of Light = 137.0359955 S+ P- P+ D- D+ Number of Closed Shells 4 3 3 1 1 Open Shells 1 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 = -2.97980493914036E+03 Mass Energy = -2.97975121804673E+03 Kinetic Energy = 6.04547479974433E+03 Potential Energy = -6.04552852083796E+03 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 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ -5.6213261E+02 -7.7501457E+01 -1.2559925E+01 -1.5662805E+00 -1.4004419E-01 ------------ ------------ ------------ ------------ ------------ *** Large-Component *** 1 -6.1561791E-07 2.0057445E-07 8.1549371E-08 2.7578338E-08 -5.8542328E-09 2 3.4850558E-06 -1.1351873E-06 -4.6147419E-07 -1.5606351E-07 3.3128346E-08 3 -6.3453942E-07 2.0600676E-07 8.4201449E-08 2.8450915E-08 -6.0392238E-09 4 7.4245699E-06 -2.4189830E-06 -9.8398463E-07 -3.3274416E-07 7.0632461E-08 5 2.8213228E-06 -9.2313286E-07 -3.7349276E-07 -1.2641252E-07 2.6835680E-08 6 1.4253614E-05 -4.6480080E-06 -1.8919654E-06 -6.3975278E-07 1.3580075E-07 7 1.3050221E-05 -4.2695134E-06 -1.7308123E-06 -5.8565128E-07 1.2432473E-07 8 3.0877343E-05 -1.0086086E-05 -4.1081046E-06 -1.3890980E-06 2.9486409E-07 9 4.0504125E-05 -1.3272441E-05 -5.3834448E-06 -1.8215726E-06 3.8668785E-07 10 7.6430788E-05 -2.5028973E-05 -1.0200429E-05 -3.4491704E-06 7.3216747E-07 11 1.1852541E-04 -3.8936683E-05 -1.5799117E-05 -5.3461581E-06 1.1348881E-06 12 2.1157417E-04 -6.9505803E-05 -2.8342470E-05 -9.5841437E-06 2.0344842E-06 13 3.5856706E-04 -1.1817645E-04 -4.7972910E-05 -1.6234302E-05 3.4462627E-06 14 6.4475407E-04 -2.1261328E-04 -8.6741080E-05 -2.9334264E-05 6.2269825E-06 15 1.1551115E-03 -3.8223754E-04 -1.5526187E-04 -5.2545182E-05 1.1154591E-05 16 2.1296244E-03 -7.0569398E-04 -2.8805626E-04 -9.7427038E-05 2.0681715E-05 17 3.9551445E-03 -1.3167416E-03 -5.3537081E-04 -1.8120424E-04 3.8467520E-05 18 7.4432205E-03 -2.4879293E-03 -1.0165030E-03 -3.4387665E-04 7.2999512E-05 19 1.4042234E-02 -4.7367480E-03 -1.9296985E-03 -6.5329966E-04 1.3869175E-04 20 2.6420014E-02 -9.0236685E-03 -3.6966519E-03 -1.2511737E-03 2.6561805E-04 21 4.8902216E-02 -1.7105097E-02 -7.0037291E-03 -2.3729107E-03 5.0379841E-04 22 8.7414776E-02 -3.1772400E-02 -1.3123656E-02 -4.4479643E-03 9.4442262E-04 23 1.4616216E-01 -5.6896938E-02 -2.3639640E-02 -8.0281409E-03 1.7049147E-03 24 2.1689009E-01 -9.4716883E-02 -4.0141422E-02 -1.3661329E-02 2.9019878E-03 25 2.6020366E-01 -1.3763974E-01 -5.9751394E-02 -2.0440641E-02 4.3443785E-03 26 2.1595364E-01 -1.4670142E-01 -6.6863820E-02 -2.3016758E-02 4.8955003E-03 27 9.7096056E-02 -4.8679715E-02 -2.2284353E-02 -7.7534934E-03 1.6506012E-03 28 1.6096570E-02 2.0751148E-01 1.1897375E-01 4.2624209E-02 -9.1052158E-03 29 1.0980879E-03 4.6363224E-01 3.4815010E-01 1.3064207E-01 -2.8052734E-02 30 -6.1409798E-06 3.7693874E-01 3.7754317E-01 1.4836681E-01 -3.2005877E-02 31 5.6721804E-05 1.1507342E-01 1.5314630E-02 8.3966932E-04 -1.0895441E-04 32 -1.1822595E-04 1.2452660E-02 -4.6862358E-01 -2.2629472E-01 4.9947164E-02 33 4.7446134E-05 1.3457516E-03 -5.7043404E-01 -4.2430374E-01 9.9728340E-02 34 -4.8479975E-05 4.0952749E-04 -2.1634073E-01 -2.6494481E-01 6.4267808E-02 35 3.7016918E-05 -2.2052727E-04 -2.4822854E-02 1.9334163E-01 -5.7268343E-02 36 -2.5596375E-05 1.0080206E-04 -8.6850940E-04 5.1057813E-01 -1.4430862E-01 37 2.0174293E-05 -1.3101355E-04 -1.4969211E-03 4.6176005E-01 -1.7114113E-01 38 -1.4174021E-05 7.8879901E-05 5.5094087E-04 1.5856266E-01 -1.6496614E-01 39 9.9781091E-06 -6.0758219E-05 -5.5113859E-04 1.5124694E-02 -7.5713509E-02 40 -6.5553805E-06 4.1008599E-05 3.7659308E-04 1.5803231E-04 1.9352024E-01 41 3.9347356E-06 -2.5545171E-05 -2.3791054E-04 5.8911240E-04 5.1010411E-01 42 -2.0305341E-06 1.3795402E-05 1.3299394E-04 8.0658857E-05 4.1910892E-01 43 7.8899058E-07 -5.5241068E-06 -5.2717430E-05 1.2661219E-04 8.6293099E-02 44 -1.6502240E-07 1.2221422E-06 1.1805960E-05 -1.6989228E-05 1.5088890E-03 *** Small-Component *** 45 -1.9786440E-06 6.4347662E-07 2.6230514E-07 8.8669575E-08 -1.8821728E-08 46 3.3303182E-06 -1.0818648E-06 -4.4310324E-07 -1.4968499E-07 3.1772186E-08 47 6.5828089E-06 -2.1478337E-06 -8.6441801E-07 -2.9275035E-07 6.2147922E-08 48 1.1976523E-05 -3.8892600E-06 -1.5950209E-06 -5.3871343E-07 1.1434641E-07 49 2.0893952E-05 -6.8159049E-06 -2.7458442E-06 -9.2979637E-07 1.9738472E-07 50 3.2620406E-05 -1.0597049E-05 -4.3401744E-06 -1.4661630E-06 3.1120818E-07 51 5.1666891E-05 -1.6850129E-05 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5.5879804E-03 16 1.4125386E-02 17 3.2493592E-02 18 6.8032573E-02 19 1.2503309E-01 20 1.8996793E-01 21 2.3710430E-01 22 2.4489039E-01 23 1.9589928E-01 24 1.1116057E-01 25 4.2385128E-02 26 1.0077283E-02 27 1.6263164E-03 28 2.3370078E-04 29 4.8139698E-05 30 -1.0967207E-05 31 9.2525029E-06 32 -6.8266648E-06 33 4.3732848E-06 34 -2.4629158E-06 35 1.0593377E-06 36 -2.5791089E-07 *** Small-Component *** 37 1.2173398E-08 38 -5.5437084E-10 39 3.8055244E-08 40 5.2761888E-08 41 1.5665138E-07 42 3.5516721E-07 43 8.5563904E-07 44 2.0442245E-06 45 4.8341480E-06 46 1.1436854E-05 47 2.6645814E-05 48 6.1388933E-05 49 1.3867563E-04 50 3.0670664E-04 51 6.5101264E-04 52 1.2852686E-03 53 2.3065934E-03 54 3.7651038E-03 55 5.3918604E-03 56 6.3803258E-03 57 6.2005525E-03 58 4.9858937E-03 59 3.1049641E-03 60 1.3715209E-03 61 4.0708004E-04 62 7.5338544E-05 63 9.4641975E-06 64 1.0585474E-06 65 1.6978110E-07 66 -3.0131664E-08 67 1.9788698E-08 68 -1.1367272E-08 69 5.6704424E-09 70 -2.4869518E-09 71 8.3318320E-10 72 -1.5803894E-10 RADIAL MOMENTS Sym Orb

S+ 1 2.99518E+03 3.78807E+01 4.02780E-02 2.18602E-03 1.49503E-04 1.23548E-05 2 3.17541E+02 8.53080E+00 1.77060E-01 3.70334E-02 8.83518E-03 2.38068E-03 3 5.37671E+01 2.83436E+00 5.07245E-01 2.95255E-01 1.91112E-01 1.36587E-01 4 6.47777E+00 8.97323E-01 1.47276E+00 2.46971E+00 4.62135E+00 9.60359E+00 5 3.26873E-01 2.21906E-01 5.54499E+00 3.51098E+01 2.50091E+02 1.98766E+03 P- 1 1.02464E+02 8.46604E+00 1.52311E-01 2.84773E-02 6.33455E-03 1.64018E-03 2 1.70025E+01 2.71563E+00 5.09465E-01 3.02961E-01 2.03183E-01 1.52441E-01 3 1.78007E+00 7.69574E-01 1.70349E+00 3.35503E+00 7.50255E+00 1.89592E+01 P+ 1 9.08349E+01 8.15866E+00 1.56341E-01 2.98780E-02 6.77949E-03 1.78866E-03 2 1.51567E+01 2.64488E+00 5.19245E-01 3.14517E-01 2.14823E-01 1.64136E-01 3 1.59483E+00 7.51661E-01 1.73915E+00 3.49823E+00 7.99428E+00 2.06587E+01 D- 1 7.45902E+00 2.40188E+00 5.20782E-01 3.30826E-01 2.51222E-01 2.24308E-01 D+ 1 7.32447E+00 2.38297E+00 5.24441E-01 3.35363E-01 2.56311E-01 2.30303E-01 ****************************************************************************************************************** ****************************************************************************************************************** Sr [Kr]5s(2) TW-Mod set18 (44s44p36d32f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 38.0 Atomic Mass = 88.0 Nuclear Radius = 1.046232E-04 Speed of Light = 137.0359955 S+ P- P+ D- D+ Number of Closed Shells 5 3 3 1 1 Open Shells 0 0 0 0 0 ENERGIES Total Energy = -3.17807987855766E+03 Mass Energy = -3.17801748504958E+03 Kinetic Energy = 6.45275261066783E+03 Potential Energy = -6.45281500417590E+03 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 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ -5.9562383E+02 -8.3144893E+01 -1.3959511E+01 -1.9488849E+00 -1.8126224E-01 ------------ ------------ ------------ ------------ ------------ *** Large-Component *** 1 -6.9919993E-07 2.2876583E-07 9.3831598E-08 3.3380030E-08 -8.6524604E-09 2 3.7959981E-06 -1.2416922E-06 -5.0924183E-07 -1.8115310E-07 4.6956642E-08 3 -6.0386714E-07 1.9660508E-07 8.1040859E-08 2.8890900E-08 -7.4903512E-09 4 8.0691512E-06 -2.6399837E-06 -1.0832835E-06 -3.8543677E-07 9.9910982E-08 5 3.2707883E-06 -1.0751862E-06 -4.3939057E-07 -1.5605950E-07 4.0446011E-08 6 1.5580213E-05 -5.1018198E-06 -2.0946528E-06 -7.4543406E-07 1.9323168E-07 7 1.4547229E-05 -4.7813947E-06 -1.9568306E-06 -6.9542061E-07 1.8024257E-07 8 3.3852668E-05 -1.1104580E-05 -4.5617215E-06 -1.6236700E-06 4.2089630E-07 9 4.4653434E-05 -1.4701109E-05 -6.0194607E-06 -2.1395068E-06 5.5453543E-07 10 8.3695692E-05 -2.7525868E-05 -1.1313770E-05 -4.0275103E-06 1.0440507E-06 11 1.2979268E-04 -4.2844919E-05 -1.7549866E-05 -6.2382364E-06 1.6168900E-06 12 2.3079137E-04 -7.6156124E-05 -3.1319256E-05 -1.1150431E-05 2.8905691E-06 13 3.9037717E-04 -1.2930869E-04 -5.2990955E-05 -1.8837534E-05 4.8825493E-06 14 6.9982723E-04 -2.3185050E-04 -9.5399888E-05 -3.3967842E-05 8.8057213E-06 15 1.2507520E-03 -4.1607197E-04 -1.7061401E-04 -6.0658106E-05 1.5722360E-05 16 2.2997907E-03 -7.6587136E-04 -3.1532170E-04 -1.1228140E-04 2.9107814E-05 17 4.2608294E-03 -1.4265112E-03 -5.8553249E-04 -2.0821429E-04 5.3969677E-05 18 7.9977021E-03 -2.6879683E-03 -1.1078595E-03 -3.9454773E-04 1.0228449E-04 19 1.5047500E-02 -5.1082085E-03 -2.1010163E-03 -7.4740176E-04 1.9373760E-04 20 2.8216916E-02 -9.7021202E-03 -4.0103578E-03 -1.4288600E-03 3.7044629E-04 21 5.2000358E-02 -1.8340375E-02 -7.5837045E-03 -2.7002672E-03 7.0003128E-04 22 9.2351779E-02 -3.3904606E-02 -1.4138401E-02 -5.0446828E-03 1.3081290E-03 23 1.5287500E-01 -6.0344081E-02 -2.5342860E-02 -9.0470983E-03 2.3461990E-03 24 2.2309891E-01 -9.9328952E-02 -4.2567546E-02 -1.5258474E-02 3.9589912E-03 25 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35 -4.2597074E-06 36 1.1029193E-06 *** Small-Component *** 37 3.0403666E-09 38 7.4252297E-10 39 6.8824018E-09 40 1.3597131E-08 41 2.6449992E-08 42 7.2507997E-08 43 1.4767225E-07 44 3.8438452E-07 45 8.7223968E-07 46 2.1928564E-06 47 5.2571629E-06 48 1.3041523E-05 49 3.1656347E-05 50 7.6861572E-05 51 1.8261700E-04 52 4.2485039E-04 53 9.3704900E-04 54 1.8855669E-03 55 3.3975230E-03 56 5.4162991E-03 57 7.0884290E-03 58 7.3145690E-03 59 6.0104363E-03 60 3.6469626E-03 61 1.4530800E-03 62 3.5129314E-04 63 4.4412694E-05 64 3.9677453E-06 65 -9.8415153E-08 66 1.1325088E-07 67 -1.1705803E-07 68 3.4323689E-08 69 -2.8888048E-08 70 5.2335441E-09 71 -3.0865175E-09 72 -1.6838526E-09 3D+ -5.5581502E+00 ------------ *** Large-Component *** 1 6.9114023E-09 2 -2.5923603E-09 3 3.0916774E-08 4 3.7898114E-08 5 1.6783400E-07 6 4.2986227E-07 7 1.3301961E-06 8 3.8821858E-06 9 1.1601508E-05 10 3.4370108E-05 11 1.0143313E-04 12 2.9575814E-04 13 8.4983889E-04 14 2.3900877E-03 15 6.4482743E-03 16 1.6140967E-02 17 3.6779021E-02 18 7.6100158E-02 19 1.3679699E-01 20 2.0195346E-01 21 2.4534738E-01 22 2.4309474E-01 23 1.8011654E-01 24 9.1956366E-02 25 3.0306812E-02 26 5.7805641E-03 27 7.8061505E-04 28 6.7285558E-05 29 2.5152576E-05 30 -1.6376312E-05 31 1.0922147E-05 32 -8.0095775E-06 33 5.1177162E-06 34 -2.8635348E-06 35 1.2286660E-06 36 -2.9862484E-07 *** Small-Component *** 37 1.4448754E-08 38 -1.2683527E-09 39 4.6029337E-08 40 5.9458743E-08 41 1.8749542E-07 42 4.1085965E-07 43 1.0106171E-06 44 2.3838332E-06 45 5.6740299E-06 46 1.3355342E-05 47 3.1150392E-05 48 7.1552738E-05 49 1.6148914E-04 50 3.5593306E-04 51 7.5117117E-04 52 1.4685950E-03 53 2.6107800E-03 54 4.2117040E-03 55 5.8993259E-03 56 6.7829724E-03 57 6.4162167E-03 58 4.9494574E-03 59 2.8548817E-03 60 1.1345992E-03 61 2.9108224E-04 62 4.3216582E-05 63 4.5428552E-06 64 3.0468741E-07 65 8.8759025E-08 66 -4.4998854E-08 67 2.3370570E-08 68 -1.3344461E-08 69 6.6403473E-09 70 -2.8941161E-09 71 9.6756285E-10 72 -1.8332402E-10 RADIAL MOMENTS Sym Orb

S+ 1 3.18148E+03 3.89996E+01 3.91477E-02 2.06561E-03 1.37357E-04 1.10372E-05 2 3.39701E+02 8.80763E+00 1.71729E-01 3.48393E-02 8.06067E-03 2.10589E-03 3 5.84824E+01 2.94793E+00 4.88702E-01 2.73924E-01 1.70571E-01 1.17149E-01 4 7.75270E+00 9.71654E-01 1.36594E+00 2.11518E+00 3.63204E+00 6.87880E+00 5 5.66516E-01 2.73718E-01 4.56400E+00 2.37974E+01 1.39625E+02 9.15774E+02 P- 1 1.09585E+02 8.74393E+00 1.47527E-01 2.67161E-02 5.75520E-03 1.44280E-03 2 1.85275E+01 2.83104E+00 4.89148E-01 2.79044E-01 1.79267E-01 1.28627E-01 3 2.19359E+00 8.48877E-01 1.54901E+00 2.75674E+00 5.52647E+00 1.24286E+01 P+ 1 9.64533E+01 8.40834E+00 1.51655E-01 2.81061E-02 6.18283E-03 1.58098E-03 2 1.64062E+01 2.75357E+00 4.98945E-01 2.90142E-01 1.89967E-01 1.38899E-01 3 1.95654E+00 8.29207E-01 1.58062E+00 2.87106E+00 5.87736E+00 1.35060E+01 D- 1 8.17945E+00 2.52000E+00 4.94309E-01 2.96766E-01 2.12063E-01 1.77402E-01 D+ 1 8.02526E+00 2.49940E+00 4.97874E-01 3.00924E-01 2.16432E-01 1.82207E-01 ******************************************************************************************************************