**************************************************************************************************** Ga [Ar]4s(2)3d(10)4p(1) TW-Mod set27 (62s62p36d36f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 31.0 Atomic Mass = 69.0 Nuclear Radius = 9.755842E-05 Speed of Light = 137.0359955 S+ P- P+ D- D+ Number of Closed Shells 4 2 2 1 1 Open Shells 0 1 1 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 = -1.94256374337612E+03 Mass Energy = -1.94254310072179E+03 Kinetic Energy = 3.92469240945351E+03 Potential Energy = -3.92471305210784E+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 1.6540330E+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+ -3.8391439E+02 -4.9303540E+01 -6.5816164E+00 -4.3428807E-01 ------------ ------------ ------------ ------------ *** Large-Component *** 1 -9.6365361E-07 3.0540487E-07 -1.1689561E-07 2.7423828E-08 2 4.2699617E-06 -1.3531214E-06 5.1790809E-07 -1.2150388E-07 3 -6.7515711E-06 2.1394223E-06 -8.1885274E-07 1.9212090E-07 4 1.1811519E-05 -3.7430091E-06 1.4326193E-06 -3.3613821E-07 5 -1.2585292E-05 3.9878545E-06 -1.5262894E-06 3.5816415E-07 6 1.8149482E-05 -5.7520494E-06 2.2015491E-06 -5.1664375E-07 7 -1.5238286E-05 4.8281982E-06 -1.8478303E-06 4.3375327E-07 8 2.2760051E-05 -7.2150427E-06 2.7615003E-06 -6.4820357E-07 9 -1.4411300E-05 4.5647439E-06 -1.7467954E-06 4.1029222E-07 10 2.7459343E-05 -8.7092164E-06 3.3334830E-06 -7.8268185E-07 11 -9.7390115E-06 3.0790441E-06 -1.1777115E-06 2.7712977E-07 12 3.5100353E-05 -1.1143304E-05 4.2655304E-06 -1.0017491E-06 13 1.1232366E-06 -3.7941755E-07 1.4704688E-07 -3.3203186E-08 14 5.0698031E-05 -1.6119276E-05 6.1714063E-06 -1.4494217E-06 15 2.4781814E-05 -7.9251754E-06 3.0378071E-06 -7.1085234E-07 16 8.5166070E-05 -2.7130301E-05 1.0389889E-05 -2.4396394E-06 17 7.7695598E-05 -2.4834110E-05 9.5165755E-06 -2.2306195E-06 18 1.6459783E-04 -5.2543595E-05 2.0128501E-05 -4.7245767E-06 19 2.0074503E-04 -6.4230577E-05 2.4614703E-05 -5.7732204E-06 20 3.5388661E-04 -1.1321781E-04 4.3384950E-05 -1.0181043E-05 21 4.9707063E-04 -1.5930897E-04 6.1062003E-05 -1.4325205E-05 22 8.1772440E-04 -2.6226719E-04 1.0053298E-04 -2.3590390E-05 23 1.2300543E-03 -3.9522205E-04 1.5153222E-04 -3.5553294E-05 24 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4.0397631E-09 3D- -1.1768923E+00 ------------ *** Large-Component *** 1 -7.6740589E-09 2 7.0920035E-09 3 -2.2224092E-08 4 1.2376241E-09 5 -4.8377787E-08 6 -4.5461540E-08 7 -1.5246741E-07 8 -2.6940245E-07 9 -6.8763526E-07 10 -1.5670027E-06 11 -4.1788086E-06 12 -1.1244028E-05 13 -3.2799362E-05 14 -9.7054860E-05 15 -2.9447510E-04 16 -8.8816823E-04 17 -2.6446236E-03 18 -7.4476443E-03 19 -1.9020831E-02 20 -4.3532213E-02 21 -8.9301225E-02 22 -1.5320089E-01 23 -2.0993107E-01 24 -2.3566615E-01 25 -2.2389288E-01 26 -1.7829141E-01 27 -1.1272928E-01 28 -5.2009018E-02 29 -1.5289112E-02 30 -2.4018617E-03 31 -2.6051101E-04 32 -3.0641006E-05 33 -5.4623500E-06 34 1.5543570E-06 35 -7.4544907E-07 36 1.9753847E-07 *** Small-Component *** 37 -8.9848730E-10 38 4.5060861E-10 39 -3.0659119E-09 40 -9.9297825E-10 41 -1.0489525E-08 42 -1.3062981E-08 43 -4.6759976E-08 44 -9.0277601E-08 45 -2.5057110E-07 46 -5.7234019E-07 47 -1.4768150E-06 48 -3.5806187E-06 49 -8.9893751E-06 50 -2.1921165E-05 51 -5.3292388E-05 52 -1.2626102E-04 53 -2.9182007E-04 54 -6.3321428E-04 55 -1.2404793E-03 56 -2.1714880E-03 57 -3.4016303E-03 58 -4.4524567E-03 59 -4.6526939E-03 60 -3.9818624E-03 61 -2.8835043E-03 62 -1.7500898E-03 63 -8.4329866E-04 64 -2.9646829E-04 65 -6.6380177E-05 66 -7.9182782E-06 67 -6.3969828E-07 68 -4.8279509E-08 69 -4.6026382E-09 70 5.8668123E-09 71 -1.0695858E-09 72 1.9540940E-09 3D+ -1.1571628E+00 ------------ *** Large-Component *** 1 1.7830131E-09 2 -7.2313837E-10 3 8.3576955E-09 4 9.5837169E-09 5 4.6485315E-08 6 1.1462199E-07 7 3.6987452E-07 8 1.0665008E-06 9 3.2544932E-06 10 9.6640423E-06 11 2.8977655E-05 12 8.5394704E-05 13 2.4920967E-04 14 7.1309128E-04 15 1.9964263E-03 16 5.3298647E-03 17 1.3119945E-02 18 2.9264962E-02 19 5.9702849E-02 20 1.0787840E-01 21 1.6279678E-01 22 2.0361330E-01 23 2.1749129E-01 24 2.0229710E-01 25 1.6142848E-01 26 1.0559666E-01 27 5.3033133E-02 28 1.8444739E-02 29 3.8453344E-03 30 4.9691567E-04 31 7.3743529E-05 32 1.0152452E-05 33 4.6846973E-07 34 1.3585219E-07 35 -6.7250654E-08 36 1.7220004E-08 *** Small-Component *** 37 4.0995283E-09 38 -6.7689583E-10 39 1.3549394E-08 40 1.5297601E-08 41 5.4392102E-08 42 1.1201956E-07 43 2.8763102E-07 44 6.6476600E-07 45 1.6110607E-06 46 3.7862414E-06 47 8.9516979E-06 48 2.0739383E-05 49 4.7472603E-05 50 1.0634306E-04 51 2.3273779E-04 52 4.8512816E-04 53 9.3147109E-04 54 1.6194942E-03 55 2.5741811E-03 56 3.6228399E-03 57 4.2570594E-03 58 4.1452004E-03 59 3.4468540E-03 60 2.4957265E-03 61 1.5502647E-03 62 7.8938567E-04 63 3.0860077E-04 64 8.3547064E-05 65 1.3558205E-05 66 1.3637968E-06 67 1.5755970E-07 68 1.6872578E-08 69 6.1345983E-10 70 1.3278866E-10 71 -5.0750018E-11 72 9.8913700E-12 RADIAL MOMENTS Sym Orb S+ 1 2.02311E+03 3.13069E+01 4.85761E-02 3.17546E-03 2.61456E-04 2.60122E-05 2 2.04748E+02 6.91514E+00 2.16706E-01 5.54625E-02 1.62089E-02 5.35780E-03 3 3.10073E+01 2.18596E+00 6.50274E-01 4.87568E-01 4.09753E-01 3.83508E-01 4 1.87925E+00 5.26082E-01 2.44844E+00 6.97964E+00 2.28239E+01 8.49849E+01 P- 1 6.60471E+01 6.84106E+00 1.88220E-01 4.35103E-02 1.19795E-02 3.84493E-03 2 9.58119E+00 2.04942E+00 6.72871E-01 5.33181E-01 4.82996E-01 4.96834E-01 3 3.66829E-01 3.76853E-01 3.39133E+00 1.36565E+01 6.41635E+01 3.47043E+02 P+ 1 6.08323E+01 6.66916E+00 1.91661E-01 4.49881E-02 1.25603E-02 4.08512E-03 2 8.84623E+00 2.01016E+00 6.82878E-01 5.49078E-01 5.04818E-01 5.27167E-01 3 3.43424E-01 3.71179E-01 3.43829E+00 1.40300E+01 6.67658E+01 3.65614E+02 D- 1 3.74727E+00 1.66653E+00 7.88389E-01 7.98245E-01 1.01484E+00 1.58389E+00 D+ 1 3.68978E+00 1.65435E+00 7.94402E-01 8.10889E-01 1.03982E+00 1.63743E+00 **************************************************************************************************** **************************************************************************************************** Ge [Ar]4s(2)3d(10)4p(2) TW-Mod set27 (62s62p36d36f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 32.0 Atomic Mass = 74.0 Nuclear Radius = 9.953208E-05 Speed of Light = 137.0359955 S+ P- P+ D- D+ Number of Closed Shells 4 2 2 1 1 Open Shells 0 1 1 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 = -2.09747033469473E+03 Mass Energy = -2.09744544808425E+03 Kinetic Energy = 4.24037433746253E+03 Potential Energy = -4.24039922407301E+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 1.6540330E+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 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-3.6710153E-04 109 6.2157372E-07 4.8524415E-04 -5.7911436E-05 110 1.7954160E-07 1.3393242E-04 2.5527424E-04 111 3.3015364E-08 2.6495171E-05 5.0758084E-04 112 -9.2672467E-10 5.4156680E-06 6.5556255E-04 113 -3.8608524E-09 1.7170285E-06 6.9266528E-04 114 -6.7154062E-09 6.5790357E-07 6.3155311E-04 115 3.0432197E-09 2.7785407E-07 4.9646631E-04 116 -8.0965486E-09 1.1945964E-07 3.2264331E-04 117 7.2489415E-09 5.5144118E-08 1.6107836E-04 118 -7.4659725E-09 1.6029375E-08 5.4776319E-05 119 5.3306236E-09 2.8792657E-09 1.0731791E-05 120 -2.8494779E-09 1.7313115E-09 8.9178593E-07 121 8.3045204E-10 -1.5451668E-09 5.8758335E-08 122 1.5886374E-10 1.0005071E-09 -2.1323129E-08 123 -2.7401464E-10 -3.7502929E-10 8.1044826E-09 124 9.1303457E-11 6.0542503E-11 -1.2806150E-09 3D- -1.6187529E+00 ------------ *** Large-Component *** 1 -9.4895263E-09 2 8.7301712E-09 3 -2.7378721E-08 4 1.2445112E-09 5 -5.9303473E-08 6 -5.7360971E-08 7 -1.8665645E-07 8 -3.3715850E-07 9 -8.4387006E-07 10 -1.9506434E-06 11 -5.1410519E-06 12 -1.3922313E-05 13 -4.0344216E-05 14 -1.1950485E-04 15 -3.6105350E-04 16 -1.0873853E-03 17 -3.2186871E-03 18 -8.9734719E-03 19 -2.2603489E-02 20 -5.1143315E-02 21 -1.0274859E-01 22 -1.7004766E-01 23 -2.2440632E-01 24 -2.4344169E-01 25 -2.2027674E-01 26 -1.5903934E-01 27 -8.4652635E-02 28 -3.0168501E-02 29 -6.3066912E-03 30 -8.4054879E-04 31 -1.1772291E-04 32 -1.9523602E-05 33 3.0059319E-06 34 -2.1955625E-06 35 1.0088602E-06 36 -2.6400726E-07 *** Small-Component *** 37 -1.0571359E-09 38 2.8679843E-10 39 -3.2514718E-09 40 -2.2894135E-09 41 -1.1509751E-08 42 -1.8696990E-08 43 -5.4851062E-08 44 -1.1710187E-07 45 -3.0427201E-07 46 -7.1881898E-07 47 -1.8140329E-06 48 -4.4415725E-06 49 -1.1056679E-05 50 -2.7001116E-05 51 -6.5343740E-05 52 -1.5459188E-04 53 -3.5518384E-04 54 -7.6299801E-04 55 -1.4741954E-03 56 -2.5511887E-03 57 -3.9139042E-03 58 -4.9421027E-03 59 -4.9734940E-03 60 -4.1131975E-03 61 -2.8368734E-03 62 -1.5610389E-03 63 -6.3318538E-04 64 -1.7190362E-04 65 -2.7335064E-05 66 -2.7445556E-06 67 -2.7822945E-07 68 -2.6353912E-08 69 8.0181375E-09 70 1.8841065E-09 71 4.0754447E-10 72 1.7504785E-09 3D+ -1.5945837E+00 ------------ *** Large-Component *** 1 2.2420674E-09 2 -9.6439614E-10 3 1.0568878E-08 4 1.1559427E-08 5 5.8353957E-08 6 1.4082165E-07 7 4.5998375E-07 8 1.3147244E-06 9 4.0255854E-06 10 1.1906414E-05 11 3.5698398E-05 12 1.0490221E-04 13 3.0566659E-04 14 8.7240483E-04 15 2.4327770E-03 16 6.4387244E-03 17 1.5658244E-02 18 3.4540846E-02 19 6.9523320E-02 20 1.2225597E-01 21 1.7811056E-01 22 2.1558268E-01 23 2.2302138E-01 24 1.9725021E-01 25 1.4286390E-01 26 7.9569639E-02 27 3.1608814E-02 28 8.0635099E-03 29 1.3137486E-03 30 2.1253317E-04 31 3.6964861E-05 32 2.4111346E-06 33 7.5261506E-07 34 -3.9255440E-07 35 1.7471410E-07 36 -4.3135178E-08 *** Small-Component *** 37 5.1024890E-09 38 -9.8183419E-10 39 1.7059569E-08 40 1.8315606E-08 41 6.8043891E-08 42 1.3695528E-07 43 3.5675695E-07 44 8.1738917E-07 45 1.9895240E-06 46 4.6587233E-06 47 1.1018446E-05 48 2.5461776E-05 49 5.8205297E-05 50 1.3007155E-04 51 2.8357247E-04 52 5.8602040E-04 53 1.1116443E-03 54 1.9114504E-03 55 2.9976730E-03 56 4.1057643E-03 57 4.6575579E-03 58 4.3889036E-03 59 3.5345246E-03 60 2.4334912E-03 61 1.3719993E-03 62 5.9482863E-04 63 1.8393438E-04 64 3.6524711E-05 65 4.6321620E-06 66 5.8329524E-07 67 7.8983223E-08 68 4.0013630E-09 69 9.7983297E-10 70 -3.9894254E-10 71 1.3873171E-10 72 -2.6844254E-11 RADIAL MOMENTS Sym Orb S+ 1 2.16875E+03 3.23872E+01 4.69780E-02 2.97047E-03 2.36581E-04 2.27673E-05 2 2.21335E+02 7.17964E+00 2.08995E-01 5.15867E-02 1.45372E-02 4.63236E-03 3 3.41758E+01 2.28933E+00 6.21962E-01 4.45551E-01 3.57139E-01 3.18207E-01 4 2.48186E+00 5.91450E-01 2.18754E+00 5.53922E+00 1.59917E+01 5.23234E+01 P- 1 7.14184E+01 7.10728E+00 1.81194E-01 4.03171E-02 1.06825E-02 3.29881E-03 2 1.06143E+01 2.15583E+00 6.39763E-01 4.81014E-01 4.12214E-01 3.99815E-01 3 5.46578E-01 4.48417E-01 2.86764E+00 9.71490E+00 3.82663E+01 1.73396E+02 P+ 1 6.53982E+01 6.91650E+00 1.84733E-01 4.17804E-02 1.12360E-02 3.51906E-03 2 9.74858E+00 2.11230E+00 6.49684E-01 4.95929E-01 4.31535E-01 4.25077E-01 3 5.06964E-01 4.40686E-01 2.91385E+00 1.00294E+01 4.01335E+01 1.84729E+02 D- 1 4.30105E+00 1.79570E+00 7.21467E-01 6.58336E-01 7.43287E-01 1.01737E+00 D+ 1 4.23518E+00 1.78293E+00 7.26577E-01 6.67839E-01 7.59708E-01 1.04789E+00 **************************************************************************************************** **************************************************************************************************** As [Ar]4s(2)3d(10)4p(3) TW-Mod set27 (62s62p36d36f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 33.0 Atomic Mass = 75.0 Nuclear Radius = 9.991606E-05 Speed of Light = 137.0359955 S+ P- P+ D- D+ Number of Closed Shells 4 2 2 1 1 Open Shells 0 1 1 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 = -2.25944188021741E+03 Mass Energy = -2.25941290632562E+03 Kinetic Energy = 4.57085178546139E+03 Potential Energy = -4.57088075935317E+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 1.6540330E+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 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-2.4822490E-01 25 -2.1104605E-01 26 -1.3518076E-01 27 -5.9859084E-02 28 -1.6664785E-02 29 -2.7431766E-03 30 -4.1185584E-04 31 -5.4943316E-05 32 -1.0387919E-05 33 3.3488505E-06 34 -2.0158393E-06 35 9.1149405E-07 36 -2.3616854E-07 *** Small-Component *** 37 -1.2134267E-09 38 -2.6609380E-11 39 -3.2141956E-09 40 -4.2698665E-09 41 -1.2011859E-08 42 -2.6362050E-08 43 -6.2838771E-08 44 -1.5062738E-07 45 -3.6394009E-07 46 -8.9372420E-07 47 -2.2000722E-06 48 -5.4486254E-06 49 -1.3436675E-05 50 -3.2878120E-05 51 -7.9183496E-05 52 -1.8707880E-04 53 -4.2705591E-04 54 -9.0799133E-04 55 -1.7311975E-03 56 -2.9615847E-03 57 -4.4402600E-03 58 -5.4091560E-03 59 -5.2534602E-03 60 -4.1939642E-03 61 -2.7179161E-03 62 -1.3267568E-03 63 -4.4763756E-04 64 -9.4883531E-05 65 -1.1842752E-05 66 -1.3227220E-06 67 -1.1880182E-07 68 -8.2791332E-09 69 8.7109085E-09 70 2.2797198E-09 71 3.0753705E-10 72 1.8582604E-09 3D+ -2.0704658E+00 ------------ *** Large-Component *** 1 2.7698024E-09 2 -1.1891051E-09 3 1.2989403E-08 4 1.4243806E-08 5 7.1436095E-08 6 1.7272280E-07 7 5.6213623E-07 8 1.6072501E-06 9 4.9108459E-06 10 1.4513207E-05 11 4.3428463E-05 12 1.2739826E-04 13 3.7041545E-04 14 1.0548414E-03 15 2.9280764E-03 16 7.6811629E-03 17 1.8458075E-02 18 4.0290946E-02 19 7.9888641E-02 20 1.3654330E-01 21 1.9228022E-01 22 2.2563888E-01 23 2.2533290E-01 24 1.8668371E-01 25 1.2029703E-01 26 5.6457231E-02 27 1.7883313E-02 28 3.6021443E-03 29 5.9512607E-04 30 1.1204439E-04 31 1.6429358E-05 32 2.0005507E-07 33 4.9869583E-07 34 -2.7576897E-07 35 1.1870557E-07 36 -2.9160080E-08 *** Small-Component *** 37 6.2205481E-09 38 -1.1628180E-09 39 2.0741853E-08 40 2.2493334E-08 41 8.2797189E-08 42 1.6738475E-07 43 4.3458175E-07 44 9.9700027E-07 45 2.4228356E-06 46 5.6717486E-06 47 1.3392807E-05 48 3.0904131E-05 49 7.0508674E-05 50 1.5723766E-04 51 3.4126727E-04 52 6.9905891E-04 53 1.3103756E-03 54 2.2296600E-03 55 3.4446866E-03 56 4.5856741E-03 57 5.0281415E-03 58 4.5936658E-03 59 3.5711984E-03 60 2.3031658E-03 61 1.1552944E-03 62 4.2205572E-04 63 1.0406566E-04 64 1.6316522E-05 65 2.0983518E-06 66 3.0751777E-07 67 3.5097122E-08 68 3.3438782E-10 69 6.4457265E-10 70 -2.7751954E-10 71 9.3248816E-11 72 -1.8010461E-11 RADIAL MOMENTS Sym Orb S+ 1 2.32072E+03 3.34734E+01 4.54765E-02 2.78415E-03 2.14708E-04 2.00066E-05 2 2.38763E+02 7.44592E+00 2.01784E-01 4.80896E-02 1.30820E-02 4.02319E-03 3 3.75928E+01 2.39506E+00 5.95578E-01 4.08155E-01 3.12499E-01 2.65506E-01 4 3.12298E+00 6.52433E-01 1.99253E+00 4.57815E+00 1.19397E+01 3.51612E+01 P- 1 7.70559E+01 7.37524E+00 1.74641E-01 3.74496E-02 9.56098E-03 2.84412E-03 2 1.17291E+01 2.26462E+00 6.09250E-01 4.35458E-01 3.53839E-01 3.24524E-01 3 7.38290E-01 5.12500E-01 2.52420E+00 7.50123E+00 2.58405E+01 1.02284E+02 P+ 1 7.01362E+01 7.16418E+00 1.78279E-01 3.88990E-02 1.00892E-02 3.04663E-03 2 1.07133E+01 2.21646E+00 6.19106E-01 4.49519E-01 3.71079E-01 3.45809E-01 3 6.79067E-01 5.02681E-01 2.56964E+00 7.77534E+00 2.72791E+01 1.09990E+02 D- 1 4.87903E+00 1.92107E+00 6.67412E-01 5.57243E-01 5.69710E-01 6.99824E-01 D+ 1 4.80300E+00 1.90742E+00 6.71975E-01 5.64906E-01 5.81572E-01 7.19446E-01 **************************************************************************************************** **************************************************************************************************** Se [Ar]4s(2)3d(10)4p(4) TW-Mod set27 (62s62p36d36f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 34.0 Atomic Mass = 80.0 Nuclear Radius = 1.017864E-04 Speed of Light = 137.0359955 S+ P- P+ D- D+ Number of Closed Shells 4 2 2 1 1 Open Shells 0 1 1 0 0 Conf Weight Open Shell Occupation Numbers 1 0.40000000 0.0 2.0 2.0 0.0 0.0 0.0 0.0 2 0.53333333 0.0 1.0 3.0 0.0 0.0 0.0 0.0 3 0.06666667 0.0 0.0 4.0 0.0 0.0 0.0 0.0 ENERGIES Total Energy = -2.42858823398732E+03 Mass Energy = -2.42855364738584E+03 Kinetic Energy = 4.91639419802008E+03 Potential Energy = -4.91642878462156E+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 1.6540330E+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+ -4.6836754E+02 -6.2370104E+01 -9.2222439E+00 -8.6277335E-01 ------------ ------------ ------------ ------------ *** Large-Component *** 1 -1.2307979E-06 3.9567495E-07 -1.5622900E-07 4.5885421E-08 2 4.9176462E-06 -1.5807081E-06 6.2411833E-07 -1.8330510E-07 3 -6.8470893E-06 2.2005914E-06 -8.6885045E-07 2.5517310E-07 4 1.2096029E-05 -3.8878153E-06 1.5350202E-06 -4.5081311E-07 5 -1.1510103E-05 3.6984951E-06 -1.4602081E-06 4.2880512E-07 6 1.7956072E-05 -5.7716320E-06 2.2788002E-06 -6.6919376E-07 7 -1.2917264E-05 4.1491578E-06 -1.6380274E-06 4.8092986E-07 8 2.2788119E-05 -7.3267494E-06 2.8928718E-06 -8.4943459E-07 9 -1.0756094E-05 3.4506567E-06 -1.3619949E-06 3.9969804E-07 10 2.8684647E-05 -9.2284141E-06 3.6439870E-06 -1.0698810E-06 11 -4.0436684E-06 1.2825571E-06 -5.0537620E-07 1.4786624E-07 12 3.9018806E-05 -1.2568138E-05 4.9635002E-06 -1.4572343E-06 13 1.0687861E-05 -3.4820954E-06 1.3773754E-06 -4.0546144E-07 14 6.0179793E-05 -1.9419804E-05 7.6713279E-06 -2.2523554E-06 15 4.2303377E-05 -1.3726575E-05 5.4262774E-06 -1.5951491E-06 16 1.0634607E-04 -3.4396788E-05 1.3592024E-05 -3.9914162E-06 17 1.1231760E-04 -3.6460868E-05 1.4413574E-05 -4.2353952E-06 18 2.1130625E-04 -6.8518058E-05 2.7084662E-05 -7.9552915E-06 19 2.7353106E-04 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-8.0173022E-06 65 -1.1476027E-06 66 -1.7707077E-07 67 -6.5073100E-09 68 -4.4533035E-09 69 2.1075729E-09 70 -9.3972379E-10 71 3.1872158E-10 72 -6.0973780E-11 RADIAL MOMENTS Sym Orb S+ 1 2.47912E+03 3.45655E+01 4.40631E-02 2.61431E-03 1.95399E-04 1.76463E-05 2 2.57060E+02 7.71407E+00 1.95025E-01 4.49234E-02 1.18095E-02 3.50882E-03 3 4.12559E+01 2.50265E+00 5.71051E-01 3.74915E-01 2.74622E-01 2.22895E-01 4 3.80878E+00 7.10817E-01 1.83742E+00 3.88262E+00 9.28046E+00 2.49750E+01 P- 1 8.29691E+01 7.64500E+00 1.68516E-01 3.48650E-02 8.58646E-03 2.46330E-03 2 1.29237E+01 2.37518E+00 5.81207E-01 3.95706E-01 3.05608E-01 2.65794E-01 3 9.44021E-01 5.72566E-01 2.27187E+00 6.06117E+00 1.86973E+01 6.61892E+01 P+ 1 7.50476E+01 7.41221E+00 1.72251E-01 3.63014E-02 9.09148E-03 2.65001E-03 2 1.17369E+01 2.32198E+00 5.91023E-01 4.09029E-01 3.21116E-01 2.83935E-01 3 8.61380E-01 5.60563E-01 2.31666E+00 6.30549E+00 1.98545E+01 7.17759E+01 D- 1 5.48252E+00 2.04368E+00 6.22326E-01 4.80482E-01 4.50703E-01 5.04516E-01 D+ 1 5.39461E+00 2.02896E+00 6.26531E-01 4.86946E-01 4.59808E-01 5.18153E-01 **************************************************************************************************** **************************************************************************************************** Br [Ar]4s(2)3d(10)4p(5) TW-Mod set27 (62s62p36d36f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 35.0 Atomic Mass = 79.0 Nuclear Radius = 1.014187E-04 Speed of Light = 137.0359955 S+ P- P+ D- D+ Number of Closed Shells 4 2 2 1 1 Open Shells 0 1 1 0 0 Conf Weight Open Shell Occupation Numbers 1 0.66666667 0.0 2.0 3.0 0.0 0.0 0.0 0.0 2 0.33333333 0.0 1.0 4.0 0.0 0.0 0.0 0.0 ENERGIES Total Energy = -2.60502343670502E+03 Mass Energy = -2.60498399246336E+03 Kinetic Energy = 5.27729186888792E+03 Potential Energy = -5.27733131312958E+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 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1.4046544E-07 -9.8556588E-05 117 9.8759194E-10 -5.4216478E-08 -2.4230315E-05 118 -2.1259186E-09 1.2991555E-07 -3.0508397E-06 119 2.1567339E-09 -1.3299934E-07 -1.8906857E-07 120 -1.7761228E-09 1.1060499E-07 2.6948697E-08 121 1.1878797E-09 -7.4628212E-08 -1.8879073E-08 122 -6.2545953E-10 3.9066171E-08 9.6146359E-09 123 2.2889002E-10 -1.3972021E-08 -3.3590609E-09 124 -4.3665675E-11 2.5523277E-09 6.0056337E-10 3D- -3.1797023E+00 ------------ *** Large-Component *** 1 -1.6865505E-08 2 1.5374159E-08 3 -4.8285182E-08 4 1.2060374E-09 5 -1.0352025E-07 6 -1.0591913E-07 7 -3.2488666E-07 8 -6.1289087E-07 9 -1.4753782E-06 10 -3.5064541E-06 11 -9.0210420E-06 12 -2.4712044E-05 13 -7.0552806E-05 14 -2.0899354E-04 15 -6.2476144E-04 16 -1.8695785E-03 17 -5.4271532E-03 18 -1.4651671E-02 19 -3.5551903E-02 20 -7.7554983E-02 21 -1.4469746E-01 22 -2.1540409E-01 23 -2.5688808E-01 24 -2.4714205E-01 25 -1.7758443E-01 26 -8.6595954E-02 27 -2.6773542E-02 28 -4.9808305E-03 29 -7.9660216E-04 30 -1.1353633E-04 31 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-6.2287160E-05 12 -1.8268370E-04 13 -5.2791634E-04 14 -1.4978424E-03 15 -4.1125150E-03 16 -1.0595050E-02 17 -2.4883304E-02 18 -5.3227659E-02 19 -1.0190561E-01 20 -1.6423035E-01 21 -2.1703830E-01 22 -2.3990090E-01 23 -2.1850621E-01 24 -1.5219399E-01 25 -7.5597080E-02 26 -2.5382954E-02 27 -5.5309154E-03 28 -9.8507876E-04 29 -1.9378059E-04 30 -3.6377634E-05 31 1.0114312E-06 32 -2.6010076E-06 33 1.6685017E-06 34 -9.4158579E-07 35 4.0513473E-07 36 -9.9873544E-08 *** Small-Component *** 37 -8.7498039E-09 38 6.9390358E-10 39 -2.7800002E-08 40 -3.6442257E-08 41 -1.1362520E-07 42 -2.5082279E-07 43 -6.1507119E-07 44 -1.4562440E-06 45 -3.4681323E-06 46 -8.1930207E-06 47 -1.9174876E-05 48 -4.4267079E-05 49 -1.0041610E-04 50 -2.2318258E-04 51 -4.7921080E-04 52 -9.6414267E-04 53 -1.7664253E-03 54 -2.9456317E-03 55 -4.3942706E-03 56 -5.5157203E-03 57 -5.6756748E-03 58 -4.8841278E-03 59 -3.4631218E-03 60 -1.8777255E-03 61 -7.2603303E-04 62 -1.8975980E-04 63 -3.2185741E-05 64 -4.4621922E-06 65 -6.8320104E-07 66 -9.9879408E-08 67 2.1862820E-09 68 -4.3424542E-09 69 2.1710153E-09 70 -9.5578906E-10 71 3.2148662E-10 72 -6.2141916E-11 RADIAL MOMENTS Sym Orb S+ 1 2.64423E+03 3.56640E+01 4.27299E-02 2.45906E-03 1.78289E-04 1.56188E-05 2 2.76266E+02 7.98418E+00 1.88676E-01 4.20477E-02 1.06922E-02 3.07225E-03 3 4.51673E+01 2.61178E+00 5.48262E-01 3.45340E-01 2.42397E-01 1.88287E-01 4 4.54313E+00 7.67493E-01 1.70932E+00 3.35340E+00 7.42149E+00 1.84473E+01 P- 1 8.91677E+01 7.91667E+00 1.62775E-01 3.25277E-02 7.73595E-03 2.14261E-03 2 1.41980E+01 2.48713E+00 5.55431E-01 3.60938E-01 2.65559E-01 2.19603E-01 3 1.16473E+00 6.30110E-01 2.07468E+00 5.04494E+00 1.41533E+01 4.55095E+01 P+ 1 8.01335E+01 7.66061E+00 1.66609E-01 3.39516E-02 8.21944E-03 2.31519E-03 2 1.28173E+01 2.42848E+00 5.65230E-01 3.73622E-01 2.79615E-01 2.35230E-01 3 1.05444E+00 6.15796E-01 2.11897E+00 5.26628E+00 1.51124E+01 4.97416E+01 D- 1 6.11245E+00 2.16423E+00 5.83862E-01 4.20149E-01 3.65066E-01 3.76511E-01 D+ 1 6.01092E+00 2.14827E+00 5.87821E-01 4.25776E-01 3.72359E-01 3.86521E-01 **************************************************************************************************** **************************************************************************************************** Kr [Ar]4s(2)3d(10)4p(6) TW-Mod set27 (62s62p36d36f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 36.0 Atomic Mass = 84.0 Nuclear Radius = 1.032273E-04 Speed of Light = 137.0359955 S+ P- P+ D- D+ Number of Closed Shells 4 3 3 1 1 Open Shells 0 0 0 0 0 ENERGIES Total Energy = -2.78886056249448E+03 Mass Energy = -2.78881383175315E+03 Kinetic Energy = 5.65382321507122E+03 Potential Energy = -5.65386994581255E+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 1.6540330E+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 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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 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25 5.7344566E-02 26 1.6489027E-02 27 3.2081188E-03 28 5.9955030E-04 29 1.2658949E-04 30 1.3539524E-05 31 3.3023688E-06 32 -1.6661190E-06 33 1.1060228E-06 34 -6.2616953E-07 35 2.7077513E-07 36 -6.6126176E-08 *** Small-Component *** 37 1.0289858E-08 38 -3.9869281E-10 39 3.2079276E-08 40 4.4978878E-08 41 1.3233122E-07 42 3.0169340E-07 43 7.2469424E-07 44 1.7354629E-06 45 4.1021453E-06 46 9.7204489E-06 47 2.2667858E-05 48 5.2318290E-05 49 1.1837651E-04 50 2.6255237E-04 51 5.6049458E-04 52 1.1172325E-03 53 2.0252116E-03 54 3.3423553E-03 55 4.8883574E-03 56 5.9568548E-03 57 5.9525104E-03 58 4.9616624E-03 59 3.3124028E-03 60 1.6234506E-03 61 5.5074508E-04 62 1.2327145E-04 63 1.8668973E-05 64 2.7158224E-06 65 4.4632602E-07 66 3.7175349E-08 67 7.0448986E-09 68 -2.7636938E-09 69 1.4272069E-09 70 -6.2837829E-10 71 2.1122964E-10 72 -4.0070846E-11 RADIAL MOMENTS Sym Orb S+ 1 2.81615E+03 3.67689E+01 4.14703E-02 2.31677E-03 1.63076E-04 1.38699E-05 2 2.96405E+02 8.25631E+00 1.82700E-01 3.94282E-02 9.70728E-03 2.69993E-03 3 4.93290E+01 2.72222E+00 5.27073E-01 3.18969E-01 2.14877E-01 1.60014E-01 4 5.32884E+00 8.22985E-01 1.60078E+00 2.93657E+00 6.06347E+00 1.40331E+01 P- 1 9.56624E+01 8.19032E+00 1.57384E-01 3.04070E-02 6.99047E-03 1.87112E-03 2 1.55631E+01 2.60128E+00 5.31403E-01 3.29930E-01 2.31392E-01 1.81870E-01 3 1.39030E+00 6.84873E-01 1.91469E+00 4.28946E+00 1.10656E+01 3.26803E+01 P+ 1 8.53955E+01 7.90942E+00 1.61316E-01 3.18191E-02 7.45400E-03 2.03102E-03 2 1.39630E+01 2.53679E+00 5.41179E-01 3.42001E-01 2.44118E-01 1.95279E-01 3 1.24820E+00 6.68057E-01 1.95862E+00 4.49257E+00 1.18788E+01 3.59926E+01 D- 1 6.76952E+00 2.28319E+00 5.50490E-01 3.71496E-01 3.01206E-01 2.88608E-01 D+ 1 6.65251E+00 2.26584E+00 5.54274E-01 3.76508E-01 3.07234E-01 2.96259E-01 ****************************************************************************************************