******************************************************************************************** Cs [Xe]6s(1) TW-Mod set27 (62s62p36d36f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 55.0 Atomic Mass = 133.0 Nuclear Radius = 1.180129E-04 Speed of Light = 137.0359955 S+ P- P+ D- D+ Number of Closed Shells 5 4 4 2 2 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 = -7.78677005009973E+03 Mass Energy = -7.78622210902835E+03 Kinetic Energy = 1.60781791265949E+04 Potential Energy = -1.60787270676663E+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 1.6540330E+08 1.0000000E+00 1.0000000E+00 3 1.1076215E+08 1.0000000E+00 1.0000000E+00 4 7.4171765E+07 1.0000000E+00 1.0000000E+00 5 4.9669047E+07 1.0000000E+00 1.0000000E+00 6 3.3260827E+07 1.0000000E+00 1.0000000E+00 7 2.2273080E+07 1.0000000E+00 1.0000000E+00 8 1.4915145E+07 1.0000000E+00 1.0000000E+00 9 9.9879120E+06 1.0000000E+00 1.0000000E+00 10 6.6883952E+06 1.0000000E+00 1.0000000E+00 11 4.4788771E+06 1.0000000E+00 1.0000000E+00 12 2.9992755E+06 1.0000000E+00 1.0000000E+00 13 2.0084618E+06 1.0000000E+00 1.0000000E+00 14 1.3449644E+06 1.0000000E+00 1.0000000E+00 15 9.0065408E+05 1.0000000E+00 1.0000000E+00 16 6.0312210E+05 1.0000000E+00 1.0000000E+00 17 4.0388011E+05 1.0000000E+00 1.0000000E+00 18 2.7045791E+05 1.0000000E+00 1.0000000E+00 19 1.8111186E+05 1.0000000E+00 1.0000000E+00 20 1.2128138E+05 1.0000000E+00 1.0000000E+00 21 8.1215952E+04 1.0000000E+00 1.0000000E+00 22 5.4386180E+04 1.0000000E+00 1.0000000E+00 23 3.6419651E+04 1.0000000E+00 1.0000000E+00 24 2.4388382E+04 1.0000000E+00 1.0000000E+00 25 1.6331656E+04 1.0000000E+00 1.0000000E+00 26 1.0936477E+04 1.0000000E+00 1.0000000E+00 27 7.3236006E+03 1.0000000E+00 1.0000000E+00 28 4.9042418E+03 1.0000000E+00 1.0000000E+00 29 3.2841206E+03 1.0000000E+00 1.0000000E+00 30 2.1992080E+03 1.0000000E+00 1.0000000E+00 31 1.4726974E+03 1.0000000E+00 1.0000000E+00 32 9.8619035E+02 1.0000000E+00 1.0000000E+00 33 6.6040137E+02 1.0000000E+00 1.0000000E+00 34 4.4223711E+02 1.0000000E+00 1.0000000E+00 35 2.9614364E+02 1.0000000E+00 1.0000000E+00 36 1.9831229E+02 1.0000000E+00 1.0000000E+00 37 1.3279962E+02 1.0000000E+00 1.0000000E+00 38 8.8929134E+01 1.0000000E+00 1.0000000E+00 39 5.9551305E+01 1.0000000E+00 1.0000000E+00 40 3.9878471E+01 1.0000000E+00 1.0000000E+00 41 2.6704578E+01 1.0000000E+00 1.0000000E+00 42 1.7882694E+01 1.0000000E+00 1.0000000E+00 43 1.1975128E+01 1.0000000E+00 1.0000000E+00 44 8.0191323E+00 1.0000000E+00 1.0000000E+00 45 5.3700039E+00 1.0000000E+00 1.0000000E+00 46 3.5960177E+00 1.0000000E+00 1.0000000E+00 47 2.4080696E+00 1.0000000E+00 1.0000000E+00 48 1.6125614E+00 1.0000000E+00 1.0000000E+00 49 1.0798501E+00 1.0000000E+00 1.0000000E+00 50 7.2312054E-01 1.0000000E+00 1.0000000E+00 51 4.8423694E-01 1.0000000E+00 1.0000000E+00 52 3.2426878E-01 1.0000000E+00 1.0000000E+00 53 2.1714626E-01 1.0000000E+00 1.0000000E+00 54 1.4541177E-01 1.0000000E+00 1.0000000E+00 55 9.7374848E-02 1.0000000E+00 1.0000000E+00 56 6.5206969E-02 1.0000000E+00 1.0000000E+00 57 4.3665781E-02 1.0000000E+00 1.0000000E+00 58 2.9240746E-02 1.0000000E+00 1.0000000E+00 59 1.9581036E-02 1.0000000E+00 1.0000000E+00 60 1.3112421E-02 1.0000000E+00 1.0000000E+00 61 8.7807196E-03 1.0000000E+00 1.0000000E+00 62 5.8800000E-03 1.0000000E+00 1.0000000E+00 P- 1 2.4950000E+08 1.0000000E+00 1.0000000E+00 2 1.6590119E+08 1.0000000E+00 1.0000000E+00 3 1.1031345E+08 1.0000000E+00 1.0000000E+00 4 7.3351237E+07 1.0000000E+00 1.0000000E+00 5 4.8773779E+07 1.0000000E+00 1.0000000E+00 6 3.2431375E+07 1.0000000E+00 1.0000000E+00 7 2.1564745E+07 1.0000000E+00 1.0000000E+00 8 1.4339146E+07 1.0000000E+00 1.0000000E+00 9 9.5345951E+06 1.0000000E+00 1.0000000E+00 10 6.3398826E+06 1.0000000E+00 1.0000000E+00 11 4.2156076E+06 1.0000000E+00 1.0000000E+00 12 2.8031036E+06 1.0000000E+00 1.0000000E+00 13 1.8638807E+06 1.0000000E+00 1.0000000E+00 14 1.2393588E+06 1.0000000E+00 1.0000000E+00 15 8.2409264E+05 1.0000000E+00 1.0000000E+00 16 5.4796775E+05 1.0000000E+00 1.0000000E+00 17 3.6436274E+05 1.0000000E+00 1.0000000E+00 18 2.4227741E+05 1.0000000E+00 1.0000000E+00 19 1.6109864E+05 1.0000000E+00 1.0000000E+00 20 1.0712007E+05 1.0000000E+00 1.0000000E+00 21 7.1227846E+04 1.0000000E+00 1.0000000E+00 22 4.7361863E+04 1.0000000E+00 1.0000000E+00 23 3.1492544E+04 1.0000000E+00 1.0000000E+00 24 2.0940483E+04 1.0000000E+00 1.0000000E+00 25 1.3924053E+04 1.0000000E+00 1.0000000E+00 26 9.2585852E+03 1.0000000E+00 1.0000000E+00 27 6.1563541E+03 1.0000000E+00 1.0000000E+00 28 4.0935732E+03 1.0000000E+00 1.0000000E+00 29 2.7219586E+03 1.0000000E+00 1.0000000E+00 30 1.8099246E+03 1.0000000E+00 1.0000000E+00 31 1.2034816E+03 1.0000000E+00 1.0000000E+00 32 8.0023660E+02 1.0000000E+00 1.0000000E+00 33 5.3210504E+02 1.0000000E+00 1.0000000E+00 34 3.5381508E+02 1.0000000E+00 1.0000000E+00 35 2.3526390E+02 1.0000000E+00 1.0000000E+00 36 1.5643512E+02 1.0000000E+00 1.0000000E+00 37 1.0401913E+02 1.0000000E+00 1.0000000E+00 38 6.9165925E+01 1.0000000E+00 1.0000000E+00 39 4.5990820E+01 1.0000000E+00 1.0000000E+00 40 3.0580890E+01 1.0000000E+00 1.0000000E+00 41 2.0334293E+01 1.0000000E+00 1.0000000E+00 42 1.3520976E+01 1.0000000E+00 1.0000000E+00 43 8.9905654E+00 1.0000000E+00 1.0000000E+00 44 5.9781384E+00 1.0000000E+00 1.0000000E+00 45 3.9750714E+00 1.0000000E+00 1.0000000E+00 46 2.6431627E+00 1.0000000E+00 1.0000000E+00 47 1.7575304E+00 1.0000000E+00 1.0000000E+00 48 1.1686429E+00 1.0000000E+00 1.0000000E+00 49 7.7707115E-01 1.0000000E+00 1.0000000E+00 50 5.1670153E-01 1.0000000E+00 1.0000000E+00 51 3.4357275E-01 1.0000000E+00 1.0000000E+00 52 2.2845342E-01 1.0000000E+00 1.0000000E+00 53 1.5190660E-01 1.0000000E+00 1.0000000E+00 54 1.0100796E-01 1.0000000E+00 1.0000000E+00 55 6.7163692E-02 1.0000000E+00 1.0000000E+00 56 4.4659466E-02 1.0000000E+00 1.0000000E+00 57 2.9695626E-02 1.0000000E+00 1.0000000E+00 58 1.9745651E-02 1.0000000E+00 1.0000000E+00 59 1.3129567E-02 1.0000000E+00 1.0000000E+00 60 8.7303042E-03 1.0000000E+00 1.0000000E+00 61 5.8050818E-03 1.0000000E+00 1.0000000E+00 62 3.8600000E-03 1.0000000E+00 1.0000000E+00 P+ 1 2.0100000E+07 1.0000000E+00 1.0000000E+00 2 1.3908851E+07 1.0000000E+00 1.0000000E+00 3 9.6246835E+06 1.0000000E+00 1.0000000E+00 4 6.6601139E+06 1.0000000E+00 1.0000000E+00 5 4.6086832E+06 1.0000000E+00 1.0000000E+00 6 3.1891288E+06 1.0000000E+00 1.0000000E+00 7 2.2068218E+06 1.0000000E+00 1.0000000E+00 8 1.5270824E+06 1.0000000E+00 1.0000000E+00 9 1.0567145E+06 1.0000000E+00 1.0000000E+00 10 7.3122808E+05 1.0000000E+00 1.0000000E+00 11 5.0599714E+05 1.0000000E+00 1.0000000E+00 12 3.5014123E+05 1.0000000E+00 1.0000000E+00 13 2.4229166E+05 1.0000000E+00 1.0000000E+00 14 1.6766162E+05 1.0000000E+00 1.0000000E+00 15 1.1601893E+05 1.0000000E+00 1.0000000E+00 16 8.0283086E+04 1.0000000E+00 1.0000000E+00 17 5.5554502E+04 1.0000000E+00 1.0000000E+00 18 3.8442751E+04 1.0000000E+00 1.0000000E+00 19 2.6601716E+04 1.0000000E+00 1.0000000E+00 20 1.8407926E+04 1.0000000E+00 1.0000000E+00 21 1.2737965E+04 1.0000000E+00 1.0000000E+00 22 8.8144508E+03 1.0000000E+00 1.0000000E+00 23 6.0994470E+03 1.0000000E+00 1.0000000E+00 24 4.2207114E+03 1.0000000E+00 1.0000000E+00 25 2.9206590E+03 1.0000000E+00 1.0000000E+00 26 2.0210454E+03 1.0000000E+00 1.0000000E+00 27 1.3985283E+03 1.0000000E+00 1.0000000E+00 28 9.6775731E+02 1.0000000E+00 1.0000000E+00 29 6.6967126E+02 1.0000000E+00 1.0000000E+00 30 4.6340089E+02 1.0000000E+00 1.0000000E+00 31 3.2066537E+02 1.0000000E+00 1.0000000E+00 32 2.2189487E+02 1.0000000E+00 1.0000000E+00 33 1.5354740E+02 1.0000000E+00 1.0000000E+00 34 1.0625213E+02 1.0000000E+00 1.0000000E+00 35 7.3524632E+01 1.0000000E+00 1.0000000E+00 36 5.0877769E+01 1.0000000E+00 1.0000000E+00 37 3.5206533E+01 1.0000000E+00 1.0000000E+00 38 2.4362310E+01 1.0000000E+00 1.0000000E+00 39 1.6858295E+01 1.0000000E+00 1.0000000E+00 40 1.1665648E+01 1.0000000E+00 1.0000000E+00 41 8.0724258E+00 1.0000000E+00 1.0000000E+00 42 5.5859785E+00 1.0000000E+00 1.0000000E+00 43 3.8654002E+00 1.0000000E+00 1.0000000E+00 44 2.6747898E+00 1.0000000E+00 1.0000000E+00 45 1.8509081E+00 1.0000000E+00 1.0000000E+00 46 1.2807963E+00 1.0000000E+00 1.0000000E+00 47 8.8628880E-01 1.0000000E+00 1.0000000E+00 48 6.1329646E-01 1.0000000E+00 1.0000000E+00 49 4.2439051E-01 1.0000000E+00 1.0000000E+00 50 2.9367086E-01 1.0000000E+00 1.0000000E+00 51 2.0321514E-01 1.0000000E+00 1.0000000E+00 52 1.4062135E-01 1.0000000E+00 1.0000000E+00 53 9.7307533E-02 1.0000000E+00 1.0000000E+00 54 6.7335124E-02 1.0000000E+00 1.0000000E+00 55 4.6594737E-02 1.0000000E+00 1.0000000E+00 56 3.2242749E-02 1.0000000E+00 1.0000000E+00 57 2.2311423E-02 1.0000000E+00 1.0000000E+00 58 1.5439117E-02 1.0000000E+00 1.0000000E+00 59 1.0683601E-02 1.0000000E+00 1.0000000E+00 60 7.3928665E-03 1.0000000E+00 1.0000000E+00 61 5.1157353E-03 1.0000000E+00 1.0000000E+00 62 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+ 6S+ -1.3299333E+03 -2.1238078E+02 -4.5786391E+01 -9.3299621E+00 -1.3090588E+00 -1.2823926E-01 ------------ ------------ ------------ ------------ ------------ ------------ *** Large-Component *** 1 -2.2286966E-06 7.7939253E-07 3.5143654E-07 1.6194469E-07 6.0896050E-08 1.4063078E-08 2 -1.0889759E-06 3.8557354E-07 1.7415993E-07 8.0265171E-08 3.0176960E-08 6.9689257E-09 3 2.7561612E-05 -9.6563438E-06 -4.3552634E-06 -2.0069592E-06 -7.5465042E-07 -1.7427557E-07 4 -3.6463308E-05 1.2775457E-05 5.7620537E-06 2.6551785E-06 9.9837268E-07 2.3055955E-07 5 7.8030789E-05 -2.7336102E-05 -1.2329088E-05 -5.6813122E-06 -2.1362494E-06 -4.9333478E-07 6 -6.5688950E-05 2.3006184E-05 1.0375660E-05 4.7809382E-06 1.7976413E-06 4.1513585E-07 7 1.1948166E-04 -4.1867141E-05 -1.8883320E-05 -8.7013775E-06 -3.2718005E-06 -7.5556797E-07 8 -6.9955094E-05 2.4479413E-05 1.1038338E-05 5.0857068E-06 1.9121283E-06 4.4156539E-07 9 1.5467276E-04 -5.4234121E-05 -2.4463200E-05 -1.1272340E-05 -4.2384212E-06 -9.7878443E-07 10 -4.7658688E-05 1.6602895E-05 7.4808406E-06 3.4450363E-06 1.2949025E-06 2.9901429E-07 11 1.9984533E-04 -7.0176133E-05 -3.1660330E-05 -1.4588528E-05 -5.4850552E-06 -1.2666692E-06 12 8.0142661E-06 -3.0940171E-06 -1.4169662E-06 -6.5822500E-07 -2.4875055E-07 -5.7481866E-08 13 2.7909537E-04 -9.8272162E-05 -4.4352720E-05 -2.0437286E-05 -7.6836238E-06 -1.7743916E-06 14 1.2105999E-04 -4.3244945E-05 -1.9564803E-05 -9.0282088E-06 -3.3977250E-06 -7.8471174E-07 15 4.3547315E-04 -1.5398083E-04 -6.9536699E-05 -3.2043765E-05 -1.2046479E-05 -2.7819292E-06 16 3.4981408E-04 -1.2490849E-04 -5.6503492E-05 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-3.8667103E-04 14 2.5350386E-03 -1.1000313E-03 15 7.1115513E-03 -3.1145634E-03 16 1.9255127E-02 -8.4451885E-03 17 4.7546321E-02 -2.1080664E-02 18 1.0579652E-01 -4.7470740E-02 19 1.9462946E-01 -8.7713144E-02 20 2.8157526E-01 -1.2315617E-01 21 2.9938841E-01 -1.1726120E-01 22 1.9387483E-01 9.3789406E-03 23 6.6559211E-02 2.1482938E-01 24 1.0407000E-02 3.5113580E-01 25 5.3776226E-04 3.2632897E-01 26 4.8802035E-05 1.7799605E-01 27 -7.5393840E-05 5.8635950E-02 28 1.8726993E-05 1.0054240E-02 29 -2.6960827E-05 1.6306415E-03 30 1.6681781E-05 -1.9071454E-04 31 -1.2204949E-05 2.3971155E-04 32 8.3541671E-06 -1.6887878E-04 33 -5.3610929E-06 1.1114648E-04 34 3.0431821E-06 -6.4445880E-05 35 -1.3551042E-06 2.9072564E-05 36 3.4942789E-07 -7.5610316E-06 *** Small-Component *** 37 3.1683500E-08 -1.5733286E-08 38 1.7179571E-08 -1.5261507E-10 39 5.1908877E-08 -3.8132339E-08 40 1.7823696E-07 -5.0052645E-08 41 1.9996737E-07 -1.2873685E-07 42 7.9541487E-07 -2.8205776E-07 43 1.2333660E-06 -6.2365237E-07 44 3.6874876E-06 -1.4697187E-06 45 7.3546357E-06 -3.3651553E-06 46 1.9134273E-05 -8.0389599E-06 47 4.2885933E-05 -1.8946023E-05 48 1.0546669E-04 -4.5263926E-05 49 2.4402661E-04 -1.0671498E-04 50 5.7541679E-04 -2.4959328E-04 51 1.2899093E-03 -5.6504196E-04 52 2.7438933E-03 -1.2034045E-03 53 5.2567421E-03 -2.3308104E-03 54 9.0074028E-03 -4.0418435E-03 55 1.2702813E-02 -5.7262220E-03 56 1.4051803E-02 -6.1481125E-03 57 1.1405348E-02 -4.4698965E-03 58 5.6298994E-03 2.7159882E-04 59 1.4693036E-03 4.7623690E-03 60 1.7203907E-04 5.9342984E-03 61 4.8680706E-06 4.2036329E-03 62 -5.4320206E-07 1.7473705E-03 63 -1.0993808E-06 4.3858500E-04 64 -1.5311722E-07 5.7221244E-05 65 -2.5651434E-07 7.0321413E-06 66 -1.0824374E-08 -6.6451248E-07 67 -6.6477598E-08 5.9225591E-07 68 -1.9146560E-09 -3.3460187E-07 69 -1.5248885E-08 1.6091107E-07 70 -3.5895414E-09 -7.5747365E-08 71 -6.4572863E-10 2.5294852E-08 72 -3.0628457E-09 -6.4323305E-09 3D+ 4D+ -2.7591601E+01 -3.2138035E+00 ------------ ------------ *** Large-Component *** 1 6.8432542E-08 -3.0764647E-08 2 -3.3832369E-08 2.0250264E-08 3 3.0245379E-07 -1.4640760E-07 4 2.9157389E-07 -9.1357376E-08 5 1.5204179E-06 -7.2563772E-07 6 3.4990848E-06 -1.3861223E-06 7 1.1184243E-05 -5.0652867E-06 8 3.1000448E-05 -1.3007638E-05 9 9.2178092E-05 -4.0610671E-05 10 2.6352661E-04 -1.1292186E-04 11 7.6124221E-04 -3.3241617E-04 12 2.1438452E-03 -9.2826420E-04 13 5.9044806E-03 -2.5823823E-03 14 1.5318161E-02 -6.7012617E-03 15 3.6692146E-02 -1.6216474E-02 16 7.9663757E-02 -3.5559678E-02 17 1.4983701E-01 -6.7631202E-02 18 2.2982561E-01 -1.0191694E-01 19 2.8257139E-01 -1.2051044E-01 20 2.4644798E-01 -7.4089410E-02 21 1.3210725E-01 7.4955233E-02 22 4.0301241E-02 2.4247393E-01 23 5.5634711E-03 3.3280211E-01 24 5.5673144E-04 2.8768670E-01 25 -1.4442392E-04 1.5931740E-01 26 7.9143865E-05 5.6896944E-02 27 -9.6837406E-05 1.2173676E-02 28 5.9791479E-05 1.8688148E-03 29 -4.9318574E-05 1.6955520E-04 30 3.5831732E-05 7.5650158E-05 31 -2.5861948E-05 -4.1370338E-05 32 1.7787848E-05 2.9372630E-05 33 -1.1318120E-05 -1.9349581E-05 34 6.2686836E-06 1.0871708E-05 35 -2.6726297E-06 -4.6892590E-06 36 6.4673943E-07 1.1431696E-06 *** Small-Component *** 37 1.2092801E-07 -5.6191111E-08 38 -2.3388475E-08 2.5292175E-08 39 4.0039947E-07 -2.0694563E-07 40 4.2679167E-07 -1.2444122E-07 41 1.5765088E-06 -7.7453119E-07 42 3.1493839E-06 -1.2238100E-06 43 8.1270661E-06 -3.7054753E-06 44 1.8386087E-05 -7.6789504E-06 45 4.3999339E-05 -1.9399069E-05 46 1.0062725E-04 -4.3051270E-05 47 2.3111365E-04 -1.0086937E-04 48 5.1488520E-04 -2.2273212E-04 49 1.1173656E-03 -4.8834887E-04 50 2.2762023E-03 -9.9505274E-04 51 4.2700648E-03 -1.8859955E-03 52 7.2479806E-03 -3.2333395E-03 53 1.0642392E-02 -4.8011341E-03 54 1.2726688E-02 -5.6412615E-03 55 1.2192294E-02 -5.1981088E-03 56 8.2829811E-03 -2.4906552E-03 57 3.4571887E-03 1.9585037E-03 58 8.2108548E-04 4.9357298E-03 59 8.8216086E-05 5.2743113E-03 60 6.8836434E-06 3.5493322E-03 61 -1.3964157E-06 1.5300723E-03 62 5.9840707E-07 4.2535343E-04 63 -5.6849498E-07 7.0841804E-05 64 2.7443568E-07 8.4652643E-06 65 -1.7649847E-07 5.9779778E-07 66 1.0020887E-07 2.0765731E-07 67 -5.6564072E-08 -8.8403041E-08 68 3.0473905E-08 4.8858903E-08 69 -1.5221029E-08 -2.5055364E-08 70 6.6387629E-09 1.0958844E-08 71 -2.2397813E-09 -3.6798274E-09 72 4.3218663E-10 6.9843867E-10 RADIAL MOMENTS Sym Orb S+ 1 7.74915E+03 5.93972E+01 2.61035E-02 9.24772E-04 4.14364E-05 2.24775E-06 2 9.23919E+02 1.39397E+01 1.11553E-01 1.47419E-02 2.21901E-03 3.76269E-04 3 1.89698E+02 5.01412E+00 2.97302E-01 1.01135E-01 3.79257E-02 1.55468E-02 4 4.10718E+01 2.01862E+00 6.94748E-01 5.44042E-01 4.65239E-01 4.31353E-01 5 6.01846E+00 7.35219E-01 1.77008E+00 3.52965E+00 7.76830E+00 1.87886E+01 6 3.48705E-01 2.00579E-01 6.08453E+00 4.19835E+01 3.23838E+02 2.77243E+03 P- 1 2.94827E+02 1.38825E+01 9.41292E-02 1.09109E-02 1.50424E-03 2.40912E-04 2 6.06197E+01 4.91496E+00 2.87792E-01 9.62331E-02 3.58578E-02 1.47492E-02 3 1.27390E+01 1.91059E+00 7.21598E-01 5.91644E-01 5.33667E-01 5.26059E-01 4 1.63960E+00 6.36985E-01 2.02892E+00 4.68490E+00 1.20926E+01 3.47692E+01 P+ 1 2.20522E+02 1.27235E+01 9.99757E-02 1.21794E-02 1.75545E-03 2.92995E-04 2 4.59344E+01 4.63142E+00 2.99253E-01 1.03856E-01 4.01325E-02 1.71075E-02 3 9.78797E+00 1.82437E+00 7.47143E-01 6.34145E-01 5.92230E-01 6.04604E-01 4 1.25196E+00 6.06339E-01 2.11922E+00 5.11546E+00 1.38234E+01 4.16818E+01 D- 1 2.51550E+01 4.47689E+00 2.70526E-01 8.64324E-02 3.20011E-02 1.35282E-02 2 4.60322E+00 1.58771E+00 8.30602E-01 8.01495E-01 8.73053E-01 1.06765E+00 D+ 1 2.41734E+01 4.40395E+00 2.74161E-01 8.86289E-02 3.31714E-02 1.41674E-02 2 4.41960E+00 1.56456E+00 8.40845E-01 8.21221E-01 9.05477E-01 1.12100E+00 ******************************************************************************************** ******************************************************************************************** Ba [Xe]6s(2) TW-Mod set27 (62s62p36d36f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 56.0 Atomic Mass = 138.0 Nuclear Radius = 1.193015E-04 Speed of Light = 137.0359955 S+ P- P+ D- D+ Number of Closed Shells 6 4 4 2 2 Open Shells 0 0 0 0 0 ENERGIES Total Energy = -8.13564311492937E+03 Mass Energy = -8.13502317905594E+03 Kinetic Energy = 1.68193856578587E+04 Potential Energy = -1.68200055937321E+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 1.6540330E+08 1.0000000E+00 1.0000000E+00 3 1.1076215E+08 1.0000000E+00 1.0000000E+00 4 7.4171765E+07 1.0000000E+00 1.0000000E+00 5 4.9669047E+07 1.0000000E+00 1.0000000E+00 6 3.3260827E+07 1.0000000E+00 1.0000000E+00 7 2.2273080E+07 1.0000000E+00 1.0000000E+00 8 1.4915145E+07 1.0000000E+00 1.0000000E+00 9 9.9879120E+06 1.0000000E+00 1.0000000E+00 10 6.6883952E+06 1.0000000E+00 1.0000000E+00 11 4.4788771E+06 1.0000000E+00 1.0000000E+00 12 2.9992755E+06 1.0000000E+00 1.0000000E+00 13 2.0084618E+06 1.0000000E+00 1.0000000E+00 14 1.3449644E+06 1.0000000E+00 1.0000000E+00 15 9.0065408E+05 1.0000000E+00 1.0000000E+00 16 6.0312210E+05 1.0000000E+00 1.0000000E+00 17 4.0388011E+05 1.0000000E+00 1.0000000E+00 18 2.7045791E+05 1.0000000E+00 1.0000000E+00 19 1.8111186E+05 1.0000000E+00 1.0000000E+00 20 1.2128138E+05 1.0000000E+00 1.0000000E+00 21 8.1215952E+04 1.0000000E+00 1.0000000E+00 22 5.4386180E+04 1.0000000E+00 1.0000000E+00 23 3.6419651E+04 1.0000000E+00 1.0000000E+00 24 2.4388382E+04 1.0000000E+00 1.0000000E+00 25 1.6331656E+04 1.0000000E+00 1.0000000E+00 26 1.0936477E+04 1.0000000E+00 1.0000000E+00 27 7.3236006E+03 1.0000000E+00 1.0000000E+00 28 4.9042418E+03 1.0000000E+00 1.0000000E+00 29 3.2841206E+03 1.0000000E+00 1.0000000E+00 30 2.1992080E+03 1.0000000E+00 1.0000000E+00 31 1.4726974E+03 1.0000000E+00 1.0000000E+00 32 9.8619035E+02 1.0000000E+00 1.0000000E+00 33 6.6040137E+02 1.0000000E+00 1.0000000E+00 34 4.4223711E+02 1.0000000E+00 1.0000000E+00 35 2.9614364E+02 1.0000000E+00 1.0000000E+00 36 1.9831229E+02 1.0000000E+00 1.0000000E+00 37 1.3279962E+02 1.0000000E+00 1.0000000E+00 38 8.8929134E+01 1.0000000E+00 1.0000000E+00 39 5.9551305E+01 1.0000000E+00 1.0000000E+00 40 3.9878471E+01 1.0000000E+00 1.0000000E+00 41 2.6704578E+01 1.0000000E+00 1.0000000E+00 42 1.7882694E+01 1.0000000E+00 1.0000000E+00 43 1.1975128E+01 1.0000000E+00 1.0000000E+00 44 8.0191323E+00 1.0000000E+00 1.0000000E+00 45 5.3700039E+00 1.0000000E+00 1.0000000E+00 46 3.5960177E+00 1.0000000E+00 1.0000000E+00 47 2.4080696E+00 1.0000000E+00 1.0000000E+00 48 1.6125614E+00 1.0000000E+00 1.0000000E+00 49 1.0798501E+00 1.0000000E+00 1.0000000E+00 50 7.2312054E-01 1.0000000E+00 1.0000000E+00 51 4.8423694E-01 1.0000000E+00 1.0000000E+00 52 3.2426878E-01 1.0000000E+00 1.0000000E+00 53 2.1714626E-01 1.0000000E+00 1.0000000E+00 54 1.4541177E-01 1.0000000E+00 1.0000000E+00 55 9.7374848E-02 1.0000000E+00 1.0000000E+00 56 6.5206969E-02 1.0000000E+00 1.0000000E+00 57 4.3665781E-02 1.0000000E+00 1.0000000E+00 58 2.9240746E-02 1.0000000E+00 1.0000000E+00 59 1.9581036E-02 1.0000000E+00 1.0000000E+00 60 1.3112421E-02 1.0000000E+00 1.0000000E+00 61 8.7807196E-03 1.0000000E+00 1.0000000E+00 62 5.8800000E-03 1.0000000E+00 1.0000000E+00 P- 1 2.4950000E+08 1.0000000E+00 1.0000000E+00 2 1.6590119E+08 1.0000000E+00 1.0000000E+00 3 1.1031345E+08 1.0000000E+00 1.0000000E+00 4 7.3351237E+07 1.0000000E+00 1.0000000E+00 5 4.8773779E+07 1.0000000E+00 1.0000000E+00 6 3.2431375E+07 1.0000000E+00 1.0000000E+00 7 2.1564745E+07 1.0000000E+00 1.0000000E+00 8 1.4339146E+07 1.0000000E+00 1.0000000E+00 9 9.5345951E+06 1.0000000E+00 1.0000000E+00 10 6.3398826E+06 1.0000000E+00 1.0000000E+00 11 4.2156076E+06 1.0000000E+00 1.0000000E+00 12 2.8031036E+06 1.0000000E+00 1.0000000E+00 13 1.8638807E+06 1.0000000E+00 1.0000000E+00 14 1.2393588E+06 1.0000000E+00 1.0000000E+00 15 8.2409264E+05 1.0000000E+00 1.0000000E+00 16 5.4796775E+05 1.0000000E+00 1.0000000E+00 17 3.6436274E+05 1.0000000E+00 1.0000000E+00 18 2.4227741E+05 1.0000000E+00 1.0000000E+00 19 1.6109864E+05 1.0000000E+00 1.0000000E+00 20 1.0712007E+05 1.0000000E+00 1.0000000E+00 21 7.1227846E+04 1.0000000E+00 1.0000000E+00 22 4.7361863E+04 1.0000000E+00 1.0000000E+00 23 3.1492544E+04 1.0000000E+00 1.0000000E+00 24 2.0940483E+04 1.0000000E+00 1.0000000E+00 25 1.3924053E+04 1.0000000E+00 1.0000000E+00 26 9.2585852E+03 1.0000000E+00 1.0000000E+00 27 6.1563541E+03 1.0000000E+00 1.0000000E+00 28 4.0935732E+03 1.0000000E+00 1.0000000E+00 29 2.7219586E+03 1.0000000E+00 1.0000000E+00 30 1.8099246E+03 1.0000000E+00 1.0000000E+00 31 1.2034816E+03 1.0000000E+00 1.0000000E+00 32 8.0023660E+02 1.0000000E+00 1.0000000E+00 33 5.3210504E+02 1.0000000E+00 1.0000000E+00 34 3.5381508E+02 1.0000000E+00 1.0000000E+00 35 2.3526390E+02 1.0000000E+00 1.0000000E+00 36 1.5643512E+02 1.0000000E+00 1.0000000E+00 37 1.0401913E+02 1.0000000E+00 1.0000000E+00 38 6.9165925E+01 1.0000000E+00 1.0000000E+00 39 4.5990820E+01 1.0000000E+00 1.0000000E+00 40 3.0580890E+01 1.0000000E+00 1.0000000E+00 41 2.0334293E+01 1.0000000E+00 1.0000000E+00 42 1.3520976E+01 1.0000000E+00 1.0000000E+00 43 8.9905654E+00 1.0000000E+00 1.0000000E+00 44 5.9781384E+00 1.0000000E+00 1.0000000E+00 45 3.9750714E+00 1.0000000E+00 1.0000000E+00 46 2.6431627E+00 1.0000000E+00 1.0000000E+00 47 1.7575304E+00 1.0000000E+00 1.0000000E+00 48 1.1686429E+00 1.0000000E+00 1.0000000E+00 49 7.7707115E-01 1.0000000E+00 1.0000000E+00 50 5.1670153E-01 1.0000000E+00 1.0000000E+00 51 3.4357275E-01 1.0000000E+00 1.0000000E+00 52 2.2845342E-01 1.0000000E+00 1.0000000E+00 53 1.5190660E-01 1.0000000E+00 1.0000000E+00 54 1.0100796E-01 1.0000000E+00 1.0000000E+00 55 6.7163692E-02 1.0000000E+00 1.0000000E+00 56 4.4659466E-02 1.0000000E+00 1.0000000E+00 57 2.9695626E-02 1.0000000E+00 1.0000000E+00 58 1.9745651E-02 1.0000000E+00 1.0000000E+00 59 1.3129567E-02 1.0000000E+00 1.0000000E+00 60 8.7303042E-03 1.0000000E+00 1.0000000E+00 61 5.8050818E-03 1.0000000E+00 1.0000000E+00 62 3.8600000E-03 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