***************************************************************************************** Sc [Ar]4s(2)3d(1) TW-Mod set18 (44s44p36d32f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 21.0 Atomic Mass = 45.0 Nuclear Radius = 8.644967E-05 Speed of Light = 137.0359955 S+ P- P+ D- D+ Number of Closed Shells 4 2 2 0 0 Open Shells 0 0 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.40000000 0.0 0.0 0.0 1.0 0.0 0.0 0.0 2 0.60000000 0.0 0.0 0.0 0.0 1.0 0.0 0.0 ENERGIES Total Energy = -7.63378737950208E+02 Mass Energy = -7.63375898622893E+02 Kinetic Energy = 1.53412396657541E+03 Potential Energy = -1.53412680590272E+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+ -1.6688459E+02 -1.9265777E+01 -2.5916337E+00 -2.1142131E-01 ------------ ------------ ------------ ------------ *** Large-Component *** 1 9.8562176E-09 -2.9030150E-09 1.0233060E-09 2.4312456E-10 2 4.0717562E-07 -1.2054339E-07 4.2474460E-08 1.0107617E-08 3 -5.1382603E-08 1.5281417E-08 -5.3776033E-09 -1.2834471E-09 4 9.6295945E-07 -2.8522466E-07 1.0049588E-07 2.3919016E-08 5 3.6842665E-07 -1.0886894E-07 3.8392730E-08 9.1217069E-09 6 1.9091666E-06 -5.6593540E-07 1.9939706E-07 4.7465092E-08 7 1.8115492E-06 -5.3602743E-07 1.8898345E-07 4.4931547E-08 8 4.3683372E-06 -1.2962187E-06 4.5671754E-07 1.0872409E-07 9 6.0568610E-06 -1.7937056E-06 6.3239607E-07 1.5038703E-07 10 1.1761414E-05 -3.4937419E-06 1.2311211E-06 2.9306813E-07 11 1.9343094E-05 -5.7336298E-06 2.0215974E-06 4.8079909E-07 12 3.5926597E-05 -1.0683040E-05 3.7649132E-06 8.9621600E-07 13 6.4293140E-05 -1.9077314E-05 6.7269388E-06 1.5999783E-06 14 1.2069144E-04 -3.5923127E-05 1.2661652E-05 3.0139683E-06 15 2.2658050E-04 -6.7313206E-05 2.3737802E-05 5.6462782E-06 16 4.3475274E-04 -1.2955158E-04 4.5669946E-05 1.0870961E-05 17 8.4002261E-04 -2.5001567E-04 8.8180765E-05 2.0976166E-05 18 1.6402538E-03 -4.8991234E-04 1.7275678E-04 4.1121236E-05 19 3.2171686E-03 -9.6146295E-04 3.3924360E-04 8.0706453E-05 20 6.3256039E-03 -1.9015784E-03 6.7104889E-04 1.5973660E-04 21 1.2400080E-02 -3.7487063E-03 1.3242922E-03 3.1511281E-04 22 2.4071066E-02 -7.3795162E-03 2.6098138E-03 6.2138454E-04 23 4.5740376E-02 -1.4312816E-02 5.0750659E-03 1.2082072E-03 24 8.3513453E-02 -2.7172172E-02 9.6726151E-03 2.3048401E-03 25 1.4214739E-01 -4.9303773E-02 1.7681730E-02 4.2154890E-03 26 2.1451461E-01 -8.3418820E-02 3.0297877E-02 7.2379137E-03 27 2.6246914E-01 -1.2354240E-01 4.5907976E-02 1.0993262E-02 28 2.2367330E-01 -1.3934803E-01 5.3669534E-02 1.2919052E-02 29 1.0614408E-01 -6.8110199E-02 2.7311147E-02 6.5968822E-03 30 2.0470956E-02 1.2631266E-01 -5.5716860E-02 -1.3593349E-02 31 1.8568659E-03 3.8591506E-01 -2.0621496E-01 -5.1961251E-02 32 3.0654265E-04 4.3401614E-01 -3.4091026E-01 -9.0200492E-02 33 7.0163214E-05 1.9289484E-01 -1.9560626E-01 -5.2098441E-02 34 -9.5957235E-05 2.9685706E-02 1.9139489E-01 6.1147771E-02 35 9.3765496E-06 2.7024643E-03 4.9934001E-01 1.6318288E-01 36 -4.2252251E-05 1.0077835E-03 4.4513033E-01 2.2014407E-01 37 2.0592082E-05 5.4452238E-05 1.4550047E-01 1.7071170E-01 38 -1.7161207E-05 1.1662885E-04 1.3505917E-02 -2.7310360E-02 39 1.2003410E-05 -6.9866997E-05 -4.4699469E-05 -2.8216191E-01 40 -8.1302360E-06 5.0607698E-05 3.9389397E-04 -4.5944225E-01 41 5.0433982E-06 -3.1939127E-05 -2.5426509E-04 -3.4710535E-01 42 -2.6941459E-06 1.7310580E-05 1.4878218E-04 -8.4342507E-02 43 1.0878661E-06 -7.0359331E-06 -6.3038337E-05 -2.6035426E-03 44 -2.4103879E-07 1.5626669E-06 1.4359812E-05 -7.0215006E-05 *** Small-Component *** 45 -4.7587441E-07 1.4097123E-07 -4.9659804E-08 -1.1820723E-08 46 1.7501879E-06 -5.1855991E-07 1.8266759E-07 4.3483119E-08 47 5.9160797E-07 -1.7308825E-07 6.1112419E-08 1.4492190E-08 48 3.5688376E-06 -1.0591844E-06 3.7299496E-07 8.8833977E-08 49 3.7523995E-06 -1.1045625E-06 3.8955485E-07 9.2549536E-08 50 7.5457081E-06 -2.2402495E-06 7.8886257E-07 1.8789822E-07 51 1.0536856E-05 -3.1055406E-06 1.0950100E-06 2.6024655E-07 52 1.7176096E-05 -5.0971766E-06 1.7950271E-06 4.2749850E-07 53 2.5722294E-05 -7.5872400E-06 2.6748832E-06 6.3587551E-07 54 3.9908767E-05 -1.1836949E-05 4.1689626E-06 9.9269940E-07 55 6.0696531E-05 -1.7915165E-05 6.3153593E-06 1.5015593E-06 56 9.3037605E-05 -2.7583667E-05 9.7159299E-06 2.3131786E-06 57 1.4193021E-04 -4.1918208E-05 1.4775781E-05 3.5136365E-06 58 2.1684418E-04 -6.4279802E-05 2.2643914E-05 5.3904391E-06 59 3.3084535E-04 -9.7791945E-05 3.4470048E-05 8.1978425E-06 60 5.0468925E-04 -1.4966755E-04 5.2730916E-05 1.2551602E-05 61 7.6905329E-04 -2.2767271E-04 8.0257537E-05 1.9089286E-05 62 1.1702045E-03 -3.4769367E-04 1.2253429E-04 2.9165542E-05 63 1.7760161E-03 -5.2788641E-04 1.8615487E-04 4.4282393E-05 64 2.6833459E-03 -8.0236552E-04 2.8298186E-04 6.7357065E-05 65 4.0225017E-03 -1.2095789E-03 4.2706382E-04 1.0161095E-04 66 5.9466134E-03 -1.8136703E-03 6.4106005E-04 1.5262364E-04 67 8.5790914E-03 -2.6710973E-03 9.4662481E-04 2.2534480E-04 68 1.1862691E-02 -3.8413651E-03 1.3667463E-03 3.2565553E-04 69 1.5262752E-02 -5.2700653E-03 1.8891227E-03 4.5035797E-04 70 1.7385976E-02 -6.7322445E-03 2.4441240E-03 5.8385061E-04 71 1.6040639E-02 -7.5201667E-03 2.7934400E-03 6.6889482E-04 72 1.0298914E-02 -6.3936743E-03 2.4618631E-03 5.9258797E-04 73 3.6798152E-03 -2.3569541E-03 9.4527732E-04 2.2833335E-04 74 5.3409251E-04 3.2779954E-03 -1.4449926E-03 -3.5250895E-04 75 3.6412010E-05 7.5455559E-03 -4.0300772E-03 -1.0154257E-03 76 4.5137380E-06 6.3877899E-03 -5.0153756E-03 -1.3269572E-03 77 7.7867188E-07 2.1364484E-03 -2.1659232E-03 -5.7689388E-04 78 -8.0220287E-07 2.4740659E-04 1.5941402E-03 5.0927419E-04 79 5.9539845E-08 1.6938211E-05 3.1298790E-03 1.0227889E-03 80 -1.9999558E-07 4.7584802E-06 2.0994612E-03 1.0382562E-03 81 7.3448468E-08 1.8992373E-07 5.1636951E-04 6.0581357E-04 82 -4.6032949E-08 3.1389335E-07 3.6067592E-05 -7.2919648E-05 83 2.4222363E-08 -1.4209939E-07 -9.1087864E-08 -5.6691366E-04 84 -1.2325893E-08 7.7665393E-08 5.9636015E-07 -6.9458248E-04 85 5.7166357E-09 -3.7048923E-08 -2.8975838E-07 -3.9484660E-04 86 -2.2755450E-09 1.5207438E-08 1.2761966E-07 -7.2191546E-05 87 6.8656712E-10 -4.6982861E-09 -4.0711392E-08 -1.6768255E-06 88 -1.1546421E-10 7.9837068E-10 6.9861087E-09 -3.4020078E-08 2P- 3P- -1.5803138E+01 -1.5884457E+00 ------------ ------------ *** Large-Component *** 1 -8.9201113E-09 -2.9940989E-09 2 3.2984027E-08 1.1071097E-08 3 3.9414127E-09 1.3303908E-09 4 7.2583868E-08 2.4355419E-08 5 5.3132021E-08 1.7863744E-08 6 1.4967564E-07 5.0207935E-08 7 1.7216470E-07 5.7880315E-08 8 3.2888146E-07 1.1028249E-07 9 4.5215708E-07 1.5205128E-07 10 7.5765786E-07 2.5394227E-07 11 1.1205517E-06 3.7701052E-07 12 1.7996782E-06 6.0279781E-07 13 2.7595518E-06 9.2917852E-07 14 4.4255963E-06 1.4810745E-06 15 7.0278547E-06 2.3688500E-06 16 1.1673806E-05 3.9033541E-06 17 1.9788288E-05 6.6770796E-06 18 3.5915316E-05 1.2006153E-05 19 6.8690080E-05 2.3189248E-05 20 1.4341943E-04 4.8007410E-05 21 3.1781965E-04 1.0728773E-04 22 7.5305628E-04 2.5286614E-04 23 1.8369958E-03 6.2102407E-04 24 4.5690799E-03 1.5435422E-03 25 1.1200465E-02 3.8149093E-03 26 2.6682663E-02 9.1558331E-03 27 5.9827397E-02 2.0910052E-02 28 1.2097787E-01 4.3258401E-02 29 2.0636410E-01 7.5983980E-02 30 2.8432863E-01 1.0888174E-01 31 2.8073610E-01 1.1258878E-01 32 1.5764097E-01 1.6093200E-02 33 4.0077291E-02 -1.7616429E-01 34 4.1049151E-03 -3.3617152E-01 35 3.9537346E-04 -3.5517606E-01 36 1.1427826E-04 -2.0965013E-01 37 -3.3880521E-05 -5.8148193E-02 38 2.3834972E-05 -7.6175029E-03 39 -2.4168856E-05 -1.4179645E-03 40 1.3786626E-05 -3.0969732E-04 41 -9.5178949E-06 -1.2187806E-05 42 5.3103071E-06 -9.0365399E-06 43 -2.3181624E-06 4.1818038E-06 44 5.7630858E-07 -1.0562123E-06 *** Small-Component *** 45 -2.0555517E-10 -4.2230896E-11 46 2.2454869E-09 6.5460893E-10 47 1.5890265E-09 7.5063674E-10 48 6.3628935E-09 1.7576604E-09 49 6.8278963E-09 2.8852608E-09 50 1.6230310E-08 4.5712057E-09 51 2.0267757E-08 8.0727355E-09 52 4.1677963E-08 1.2192816E-08 53 5.7216337E-08 2.1760114E-08 54 1.1164564E-07 3.3909741E-08 55 1.6693454E-07 6.1100540E-08 56 3.2020321E-07 1.0047638E-07 57 5.1968090E-07 1.8447781E-07 58 9.9863137E-07 3.2153527E-07 59 1.7436473E-06 6.0529520E-07 60 3.3899843E-06 1.1115273E-06 61 6.2708097E-06 2.1454855E-06 62 1.2363838E-05 4.1008849E-06 63 2.3796489E-05 8.0743398E-06 64 4.7417882E-05 1.5837040E-05 65 9.3258905E-05 3.1524657E-05 66 1.8600587E-04 6.2429977E-05 67 3.6549676E-04 1.2359659E-04 68 7.1191474E-04 2.4048173E-04 69 1.3412757E-03 4.5686545E-04 70 2.4287187E-03 8.3337664E-04 71 4.1118588E-03 1.4371822E-03 72 6.2548491E-03 2.2367419E-03 73 8.0088108E-03 2.9493067E-03 74 8.2724302E-03 3.1685100E-03 75 6.1179251E-03 2.4546250E-03 76 2.5696235E-03 2.6189995E-04 77 4.8561835E-04 -2.1560085E-03 78 3.4382610E-05 -3.0799977E-03 79 6.5319139E-07 -2.4363085E-03 80 -8.0012460E-07 -1.0767270E-03 81 -9.5290539E-07 -2.2364071E-04 82 -5.7081367E-07 -2.1990863E-05 83 -3.1916476E-07 -3.0829003E-06 84 -3.4960743E-07 -5.3743081E-07 85 6.0085915E-09 -1.2998378E-08 86 -2.9580990E-07 -3.8730402E-08 87 1.3061600E-07 1.6264385E-08 88 -1.7355051E-07 -1.8224475E-08 2P+ 3P+ -1.5628334E+01 -1.5681722E+00 ------------ ------------ *** Large-Component *** 1 6.7682286E-10 -2.2892011E-10 2 -8.7385844E-10 3.0061617E-10 3 2.2765214E-09 -7.8360148E-10 4 -8.0177808E-10 3.0936095E-10 5 4.7543670E-09 -1.6735365E-09 6 3.2719624E-09 -9.6147312E-10 7 1.4189171E-08 -5.0105199E-09 8 2.4386173E-08 -7.7698814E-09 9 6.1790487E-08 -2.1499549E-08 10 1.3464885E-07 -4.3967509E-08 11 3.1862722E-07 -1.0929675E-07 12 7.4253456E-07 -2.4567203E-07 13 1.7682386E-06 -6.0101268E-07 14 4.2324396E-06 -1.4107936E-06 15 1.0217648E-05 -3.4551304E-06 16 2.4799515E-05 -8.3015912E-06 17 6.0419463E-05 -2.0381163E-05 18 1.4750749E-04 -4.9515922E-05 19 3.5984021E-04 -1.2134281E-04 20 8.7418152E-04 -2.9432751E-04 21 2.1025213E-03 -7.1072253E-04 22 4.9673147E-03 -1.6821625E-03 23 1.1412220E-02 -3.8903265E-03 24 2.5228394E-02 -8.6736066E-03 25 5.2774897E-02 -1.8438216E-02 26 1.0101831E-01 -3.6039229E-02 27 1.6900936E-01 -6.1854972E-02 28 2.3905492E-01 -9.0193469E-02 29 2.6949559E-01 -1.0751183E-01 30 2.0750180E-01 -7.3433793E-02 31 9.1660859E-02 4.9994148E-02 32 2.0038523E-02 2.1073621E-01 33 2.1017312E-03 3.1962663E-01 34 3.9437266E-04 3.1240477E-01 35 1.8840953E-05 1.8783506E-01 36 3.5625992E-05 6.1166685E-02 37 -2.7999750E-05 1.0397776E-02 38 1.3877275E-05 1.9585136E-03 39 -1.3982454E-05 5.2214234E-04 40 8.3219980E-06 9.1127659E-05 41 -5.4414987E-06 1.0445917E-06 42 2.9583801E-06 1.9948394E-06 43 -1.2266714E-06 -7.4279452E-07 44 2.8287882E-07 1.5849045E-07 *** Small-Component *** 45 3.5282295E-09 -1.2156233E-09 46 -2.4611539E-09 9.4894739E-10 47 8.3828613E-09 -3.0965513E-09 48 2.2530010E-09 -2.5468260E-10 49 1.6747682E-08 -6.4141682E-09 50 2.1935830E-08 -6.2109161E-09 51 4.9981474E-08 -1.8422639E-08 52 8.9970939E-08 -2.7957301E-08 53 1.7680003E-07 -6.2482568E-08 54 3.3622732E-07 -1.0872093E-07 55 6.4656437E-07 -2.2289382E-07 56 1.2391642E-06 -4.0849924E-07 57 2.3757214E-06 -8.0850481E-07 58 4.5551170E-06 -1.5160599E-06 59 8.7254548E-06 -2.9505769E-06 60 1.6709387E-05 -5.5887689E-06 61 3.1945953E-05 -1.0772188E-05 62 6.0958557E-05 -2.0450085E-05 63 1.1584168E-04 -3.9044453E-05 64 2.1865829E-04 -7.3580013E-05 65 4.0776501E-04 -1.3777087E-04 66 7.4572721E-04 -2.5241438E-04 67 1.3244852E-03 -4.5129881E-04 68 2.2611957E-03 -7.7706187E-04 69 3.6500702E-03 -1.2747135E-03 70 5.3879456E-03 -1.9214740E-03 71 6.9480500E-03 -2.5420413E-03 72 7.5724489E-03 -2.8561612E-03 73 6.5767408E-03 -2.6229794E-03 74 3.9007637E-03 -1.3802716E-03 75 1.3271733E-03 7.2329984E-04 76 2.2346137E-04 2.3489848E-03 77 1.8048012E-05 2.7440354E-03 78 2.6092961E-06 2.0656438E-03 79 9.5054980E-08 9.5653142E-04 80 1.4038401E-07 2.3989359E-04 81 -8.5066084E-08 3.1406669E-05 82 3.2632607E-08 4.5560094E-06 83 -2.5300089E-08 9.3544477E-07 84 1.1653341E-08 1.2574218E-07 85 -5.8933361E-09 1.1080628E-09 86 2.4847905E-09 1.6325005E-09 87 -8.0043394E-10 -4.6800398E-10 88 1.4354131E-10 7.7046099E-11 3D- -3.3606677E-01 ------------ *** Large-Component *** 1 6.1221854E-10 2 -5.8017423E-10 3 1.8109981E-09 4 -2.0431962E-10 5 4.0519647E-09 6 3.1965410E-09 7 1.2856355E-08 8 1.9948337E-08 9 5.7207850E-08 10 1.2006472E-07 11 3.4372243E-07 12 8.9436721E-07 13 2.7242561E-06 14 8.0875857E-06 15 2.5440243E-05 16 7.8377340E-05 17 2.4237980E-04 18 7.3224751E-04 19 2.1459808E-03 20 5.7727846E-03 21 1.3770238E-02 22 2.9552937E-02 23 6.0049761E-02 24 1.0886627E-01 25 1.6342532E-01 26 2.0667321E-01 27 2.2839611E-01 28 2.1772983E-01 29 1.7119543E-01 30 1.0526757E-01 31 4.4324949E-02 32 9.4609178E-03 33 6.0466559E-04 34 5.6945668E-06 35 3.6012371E-07 36 -2.2810830E-07 *** Small-Component *** 37 8.6654051E-11 38 -1.3803717E-10 39 4.3756412E-10 40 -3.3569143E-10 41 1.3612224E-09 42 2.2347053E-11 43 4.7580432E-09 44 4.9419119E-09 45 2.1796313E-08 46 4.0974774E-08 47 1.2190811E-07 48 2.8079242E-07 49 7.4556246E-07 50 1.8212198E-06 51 4.6004627E-06 52 1.1135825E-05 53 2.6737997E-05 54 6.2227484E-05 55 1.3988392E-04 56 2.8787114E-04 57 5.2447990E-04 58 8.5885567E-04 59 1.3308403E-03 60 1.8394722E-03 61 2.1049241E-03 62 2.0289602E-03 63 1.7089321E-03 64 1.2416149E-03 65 7.4402258E-04 66 3.4866240E-04 67 1.1188276E-04 68 1.8194686E-05 69 8.8430172E-07 70 3.6147192E-09 71 5.9528599E-10 72 -1.3639910E-09 3D+ -3.3529452E-01 ------------ *** Large-Component *** 1 1.2343237E-10 2 -3.3098353E-11 3 5.7763850E-10 4 8.3055236E-10 5 3.4247957E-09 6 9.3280500E-09 7 2.8870701E-08 8 8.6747167E-08 9 2.6297034E-07 10 7.9839656E-07 11 2.4162428E-06 12 7.2846445E-06 13 2.1718639E-05 14 6.3753446E-05 15 1.8350144E-04 16 5.1805347E-04 17 1.4223519E-03 18 3.6792308E-03 19 8.6363942E-03 20 1.8242047E-02 21 3.6077324E-02 22 6.7691159E-02 23 1.1212535E-01 24 1.5762795E-01 25 1.9278321E-01 26 2.1061503E-01 27 2.0298709E-01 28 1.6652985E-01 29 1.1193543E-01 30 5.6693026E-02 31 1.7801703E-02 32 2.4581589E-03 33 9.1148839E-05 34 -2.4491632E-06 35 1.4500190E-06 36 -3.8209376E-07 *** Small-Component *** 37 3.2422299E-10 38 -1.8843901E-11 39 1.0245358E-09 40 1.3928503E-09 41 4.2298395E-09 42 9.5110850E-09 43 2.3183211E-08 44 5.5451830E-08 45 1.3258006E-07 46 3.1709267E-07 47 7.5357745E-07 48 1.7809951E-06 49 4.1554499E-06 50 9.5341586E-06 51 2.1426855E-05 52 4.7194063E-05 53 1.0102809E-04 54 2.0365442E-04 55 3.7238366E-04 56 6.1254346E-04 57 9.4327156E-04 58 1.3779374E-03 59 1.7768830E-03 60 1.9445578E-03 61 1.8513064E-03 62 1.5743987E-03 63 1.1811546E-03 64 7.5429460E-04 65 3.9466251E-04 66 1.5559542E-04 67 3.8030985E-05 68 4.0878407E-06 69 1.1799330E-07 70 -2.4703525E-09 71 1.1387034E-09 72 -2.3374789E-10 RADIAL MOMENTS Sym Orb

S+ 1 8.79910E+02 2.07772E+01 7.29750E-02 7.16260E-03 8.85928E-04 1.32570E-04 2 7.90102E+01 4.34083E+00 3.40509E-01 1.37098E-01 6.32483E-02 3.31037E-02 3 1.02805E+01 1.29334E+00 1.07307E+00 1.32468E+00 1.83320E+00 2.82531E+00 4 6.46972E-01 3.22558E-01 3.93803E+00 1.78791E+01 9.21359E+01 5.34827E+02 P- 1 2.51797E+01 4.24304E+00 3.04457E-01 1.14308E-01 5.12766E-02 2.68604E-02 2 3.01844E+00 1.16173E+00 1.16750E+00 1.60148E+00 2.51468E+00 4.48982E+00 P+ 1 2.42950E+01 4.19542E+00 3.06966E-01 1.16062E-01 5.24008E-02 2.76191E-02 2 2.92071E+00 1.15240E+00 1.17504E+00 1.62215E+00 2.56368E+00 4.60762E+00 D- 1 8.77432E-01 7.94005E-01 1.68939E+00 3.70143E+00 1.01853E+01 3.41756E+01 D+ 1 8.73041E-01 7.92175E-01 1.69303E+00 3.71689E+00 1.02470E+01 3.44423E+01 ***************************************************************************************** ***************************************************************************************** Ti [Ar]4s(2)3d(2) TW-Mod set18 (44s44p36d32f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 22.0 Atomic Mass = 48.0 Nuclear Radius = 8.802720E-05 Speed of Light = 137.0359955 S+ P- P+ D- D+ Number of Closed Shells 4 2 2 0 0 Open Shells 0 0 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.13333333 0.0 0.0 0.0 2.0 0.0 0.0 0.0 2 0.53333333 0.0 0.0 0.0 1.0 1.0 0.0 0.0 3 0.33333333 0.0 0.0 0.0 0.0 2.0 0.0 0.0 ENERGIES Total Energy = -8.52819823293693E+02 Mass Energy = -8.52816218031982E+02 Kinetic Energy = 1.71464737864602E+03 Potential Energy = -1.71465098390773E+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+ -1.8448274E+02 -2.1667276E+01 -2.9146279E+00 -2.2364383E-01 ------------ ------------ ------------ ------------ *** Large-Component *** 1 -3.3571000E-09 1.0139129E-09 -3.6689001E-10 -8.6066817E-11 2 4.9886774E-07 -1.4905656E-07 5.3374558E-08 1.2504657E-08 3 -8.6677274E-08 2.5917652E-08 -9.3191834E-09 -2.1844485E-09 4 1.1605786E-06 -3.4687477E-07 1.2425902E-07 2.9113146E-08 5 4.0226505E-07 -1.2022129E-07 4.2889077E-08 1.0042875E-08 6 2.2707218E-06 -6.7908570E-07 2.4337863E-07 5.7026821E-08 7 2.0860538E-06 -6.2382951E-07 2.2289728E-07 5.2202707E-08 8 5.1307562E-06 -1.5358179E-06 5.5065053E-07 1.2903640E-07 9 7.0072469E-06 -2.0970847E-06 7.4954359E-07 1.7554493E-07 10 1.3665491E-05 -4.0950689E-06 1.4686620E-06 3.4418487E-07 11 2.2293937E-05 -6.6783236E-06 2.3874199E-06 5.5914066E-07 12 4.1365379E-05 -1.2409909E-05 4.4513796E-06 1.0432305E-06 13 7.3658738E-05 -2.2088929E-05 7.8981962E-06 1.8498270E-06 14 1.3793242E-04 -4.1427985E-05 1.4860642E-05 3.4827664E-06 15 2.5807057E-04 -7.7488005E-05 2.7714665E-05 6.4913150E-06 16 4.9396676E-04 -1.4857025E-04 5.3293656E-05 1.2489840E-05 17 9.5207700E-04 -2.8642276E-04 1.0248317E-04 2.4005115E-05 18 1.8550819E-03 -5.5945456E-04 2.0070524E-04 4.7037002E-05 19 3.6307702E-03 -1.0971251E-03 3.9282008E-04 9.2021429E-05 20 7.1223749E-03 -2.1635722E-03 7.7667215E-04 1.8203163E-04 21 1.3922433E-02 -4.2603094E-03 1.5277629E-03 3.5796717E-04 22 2.6917790E-02 -8.3562841E-03 3.0065289E-03 7.0484678E-04 23 5.0836333E-02 -1.6156463E-02 5.8189401E-03 1.3641891E-03 24 9.1901538E-02 -3.0460598E-02 1.1039403E-02 2.5904392E-03 25 1.5390435E-01 -5.4778410E-02 1.9984148E-02 4.6927420E-03 26 2.2591636E-01 -9.1100817E-02 3.3777908E-02 7.9492214E-03 27 2.6336972E-01 -1.3072938E-01 4.9619706E-02 1.1710577E-02 28 2.0699624E-01 -1.3629965E-01 5.3949465E-02 1.2803816E-02 29 8.6391665E-02 -4.3340330E-02 1.7526608E-02 4.1717968E-03 30 1.3713881E-02 1.7642478E-01 -8.1012828E-02 -1.9564319E-02 31 1.3371117E-03 4.2630831E-01 -2.4997524E-01 -6.2721822E-02 32 1.5383134E-04 4.0113175E-01 -3.4827156E-01 -9.1635176E-02 33 5.9666977E-05 1.4429689E-01 -1.2156487E-01 -3.0355312E-02 34 -1.0594455E-04 1.8272460E-02 2.8509431E-01 8.8075563E-02 35 2.1188732E-05 1.7776730E-03 5.2718712E-01 1.8052443E-01 36 -4.3499816E-05 1.0009792E-03 3.7755081E-01 2.1436029E-01 37 2.4546953E-05 -1.7029132E-04 9.5554907E-02 1.3113797E-01 38 -1.9106663E-05 2.3903913E-04 7.0201484E-03 -7.7962324E-02 39 1.3434467E-05 -1.6458045E-04 -2.6475728E-04 -3.1744646E-01 40 -9.0881878E-06 1.1547743E-04 4.3740528E-04 -4.5306184E-01 41 5.6495247E-06 -7.2849512E-05 -2.8535617E-04 -3.0090460E-01 42 -3.0196259E-06 3.9389318E-05 1.6233444E-04 -6.1217829E-02 43 1.2143868E-06 -1.5999340E-05 -6.7457437E-05 -1.3790436E-03 44 -2.6744939E-07 3.5546259E-06 1.5122877E-05 -3.5445761E-05 *** Small-Component *** 45 -5.5484875E-07 1.6576839E-07 -5.9436788E-08 -1.3929087E-08 46 1.9023464E-06 -5.6842015E-07 2.0387572E-07 4.7781791E-08 47 7.2697640E-07 -2.1621142E-07 7.6443578E-08 1.7862630E-08 48 3.9488856E-06 -1.1807220E-06 4.2435207E-07 9.9495821E-08 49 4.2976731E-06 -1.2808404E-06 4.5577622E-07 1.0664446E-07 50 8.4778605E-06 -2.5352105E-06 9.1147691E-07 2.1372491E-07 51 1.1952198E-05 -3.5638522E-06 1.2700084E-06 2.9725179E-07 52 1.9393598E-05 -5.7984549E-06 2.0835101E-06 4.8848754E-07 53 2.9106709E-05 -8.6817848E-06 3.0967178E-06 7.2494308E-07 54 4.5100096E-05 -1.3481866E-05 4.8409628E-06 1.1348207E-06 55 6.8613223E-05 -2.0471708E-05 7.3073518E-06 1.7109096E-06 56 1.0510974E-04 -3.1417734E-05 1.1274489E-05 2.6426432E-06 57 1.6031946E-04 -4.7850702E-05 1.7090239E-05 4.0019071E-06 58 2.4482643E-04 -7.3188727E-05 2.6252110E-05 6.1526649E-06 59 3.7341347E-04 -1.1152322E-04 3.9851406E-05 9.3326672E-06 60 5.6933813E-04 -1.7031552E-04 6.1071816E-05 1.4312302E-05 61 8.6712753E-04 -2.5936765E-04 9.2729173E-05 2.1717952E-05 62 1.3184827E-03 -3.9532862E-04 1.4175026E-04 3.3218440E-05 63 1.9992229E-03 -6.0054220E-04 2.1486547E-04 5.0329159E-05 64 3.0163351E-03 -9.1090534E-04 3.2679977E-04 7.6587822E-05 65 4.5120495E-03 -1.3726691E-03 4.9191501E-04 1.1524959E-04 66 6.6469458E-03 -2.0517883E-03 7.3777873E-04 1.7295112E-04 67 9.5341833E-03 -3.0135392E-03 1.0847057E-03 2.5427805E-04 68 1.3056400E-02 -4.3050535E-03 1.5593667E-03 3.6588644E-04 69 1.6530596E-02 -5.8547424E-03 2.1348031E-03 5.0126819E-04 70 1.8318038E-02 -7.3524910E-03 2.7248481E-03 6.4122251E-04 71 1.6103494E-02 -7.9587908E-03 3.0196218E-03 7.1261460E-04 72 9.5356116E-03 -6.2554552E-03 2.4753696E-03 5.8746045E-04 73 2.9964205E-03 -1.5028447E-03 6.0818368E-04 1.4477671E-04 74 3.5793345E-04 4.5800069E-03 -2.1017027E-03 -5.0751188E-04 75 2.6218897E-05 8.3362756E-03 -4.8856056E-03 -1.2257832E-03 76 2.2618340E-06 5.9043325E-03 -5.1239800E-03 -1.3481479E-03 77 6.6301324E-07 1.5982834E-03 -1.3463299E-03 -3.3622170E-04 78 -8.8589532E-07 1.5230449E-04 2.3747045E-03 7.3358540E-04 79 1.3392740E-07 1.1133361E-05 3.3044786E-03 1.1314902E-03 80 -2.0601246E-07 4.7311120E-06 1.7807404E-03 1.0109816E-03 81 8.7551015E-08 -6.1102665E-07 3.3911981E-04 4.6537891E-04 82 -5.1271801E-08 6.4307080E-07 1.8747496E-05 -2.0817166E-04 83 2.7132713E-08 -3.3396966E-07 -5.3269681E-07 -6.3780705E-04 84 -1.3807349E-08 1.7678587E-07 6.6178462E-07 -6.8493708E-04 85 6.4547283E-09 -8.4251081E-08 -3.2492950E-07 -3.4229142E-04 86 -2.5943557E-09 3.4475838E-08 1.3912878E-07 -5.2398414E-05 87 7.8376378E-10 -1.0632133E-08 -4.3521161E-08 -8.8818022E-07 88 -1.2997859E-10 1.8023936E-09 7.3475772E-09 -1.7171701E-08 2P- 3P- -1.7976228E+01 -1.8226470E+00 ------------ ------------ *** Large-Component *** 1 -1.0868550E-08 3.7328793E-09 2 3.7769156E-08 -1.2971963E-08 3 6.9560768E-09 -2.3916038E-09 4 8.4309974E-08 -2.8954288E-08 5 6.7120140E-08 -2.3062455E-08 6 1.7723726E-07 -6.0863705E-08 7 2.1079733E-07 -7.2428609E-08 8 3.9367754E-07 -1.3517976E-07 9 5.4836963E-07 -1.8842723E-07 10 9.1106373E-07 -3.1280798E-07 11 1.3541750E-06 -4.6536871E-07 12 2.1676793E-06 -7.4416281E-07 13 3.3302637E-06 -1.1446882E-06 14 5.3338744E-06 -1.8308438E-06 15 8.4774538E-06 -2.9147821E-06 16 1.4073836E-05 -4.8304321E-06 17 2.3866081E-05 -8.2093143E-06 18 4.3293241E-05 -1.4862657E-05 19 8.2782212E-05 -2.8490567E-05 20 1.7264357E-04 -5.9325705E-05 21 3.8209500E-04 -1.3163192E-04 22 9.0330461E-04 -3.1111625E-04 23 2.1969089E-03 -7.5905520E-04 24 5.4393158E-03 -1.8843209E-03 25 1.3252151E-02 -4.6218868E-03 26 3.1302389E-02 -1.1032652E-02 27 6.9210062E-02 -2.4860219E-02 28 1.3651586E-01 -5.0323478E-02 29 2.2501070E-01 -8.5475839E-02 30 2.9489522E-01 -1.1752526E-01 31 2.6366087E-01 -1.0481822E-01 32 1.2664812E-01 2.4543286E-02 33 2.6360431E-02 2.2631188E-01 34 2.3460540E-03 3.5947398E-01 35 3.7757848E-04 3.2943700E-01 36 6.6692174E-05 1.6371841E-01 37 1.2792405E-05 3.7316069E-02 38 -2.2578997E-06 4.5309308E-03 39 -1.7889897E-06 1.0287602E-03 40 -6.1291691E-07 1.6269944E-04 41 -4.0916107E-08 2.5400125E-05 42 -5.3923022E-10 -6.0745451E-06 43 -1.5904673E-09 2.5889930E-06 44 1.6925708E-09 -6.1611930E-07 *** Small-Component *** 45 -3.1501179E-10 1.0064505E-10 46 2.7695617E-09 -9.2331300E-10 47 2.0120972E-09 -7.5236078E-10 48 7.8907948E-09 -2.6037298E-09 49 8.6803495E-09 -3.1489116E-09 50 2.0193273E-08 -6.6889655E-09 51 2.5636193E-08 -9.1643402E-09 52 5.1834792E-08 -1.7298727E-08 53 7.1860083E-08 -2.5407260E-08 54 1.3841986E-07 -4.6545816E-08 55 2.0791492E-07 -7.2863149E-08 56 3.9494572E-07 -1.3371498E-07 57 6.4154623E-07 -2.2327567E-07 58 1.2239969E-06 -4.1672562E-07 59 2.1346351E-06 -7.3922897E-07 60 4.1289181E-06 -1.4115337E-06 61 7.6233067E-06 -2.6316845E-06 62 1.4976699E-05 -5.1343123E-06 63 2.8770156E-05 -9.9161907E-06 64 5.7176132E-05 -1.9641742E-05 65 1.1222331E-04 -3.8678753E-05 66 2.2321783E-04 -7.6878831E-05 67 4.3721325E-04 -1.5107816E-04 68 8.4761770E-04 -2.9363617E-04 69 1.5870756E-03 -5.5352789E-04 70 2.8493037E-03 -1.0042570E-03 71 4.7567983E-03 -1.7087229E-03 72 7.0582146E-03 -2.6021256E-03 73 8.7322519E-03 -3.3177382E-03 74 8.5792745E-03 -3.4199990E-03 75 5.7444216E-03 -2.2850078E-03 76 2.0623476E-03 4.0214790E-04 77 3.1728399E-04 2.7696492E-03 78 1.7969020E-05 3.2935235E-03 79 3.4611317E-07 2.2598023E-03 80 -1.1716756E-06 8.4087479E-04 81 -8.4726350E-07 1.4355622E-04 82 -7.0460224E-07 1.3110541E-05 83 -2.9476168E-07 2.2462566E-06 84 -4.0688993E-07 3.0263199E-07 85 1.9226629E-08 2.8923046E-08 86 -3.2801247E-07 2.7063614E-08 87 1.4423410E-07 -1.2562945E-08 88 -1.8963967E-07 1.8551815E-08 2P+ 3P+ -1.7759280E+01 -1.7966197E+00 ------------ ------------ *** Large-Component *** 1 8.4255418E-10 2.9172037E-10 2 -1.0790704E-09 -3.8093236E-10 3 2.8029947E-09 9.9038959E-10 4 -9.3527403E-10 -3.7854291E-10 5 5.7549076E-09 2.0861397E-09 6 4.2601091E-09 1.2692387E-09 7 1.6994473E-08 6.1867629E-09 8 3.0617304E-08 9.9201957E-09 9 7.4014584E-08 2.6501772E-08 10 1.6624668E-07 5.5309561E-08 11 3.8235983E-07 1.3468160E-07 12 9.0641334E-07 3.0602776E-07 13 2.1232041E-06 7.3990113E-07 14 5.1273842E-06 1.7460266E-06 15 1.2263790E-05 4.2478801E-06 16 2.9892672E-05 1.0230076E-05 17 7.2440750E-05 2.5018471E-05 18 1.7713743E-04 6.0820083E-05 19 4.3054566E-04 1.4862598E-04 20 1.0453521E-03 3.6016587E-04 21 2.5039609E-03 8.6673337E-04 22 5.8954446E-03 2.0447382E-03 23 1.3459745E-02 4.7039318E-03 24 2.9539909E-02 1.0424090E-02 25 6.0997008E-02 2.1915099E-02 26 1.1432595E-01 4.2010881E-02 27 1.8565473E-01 7.0098231E-02 28 2.5280540E-01 9.8961411E-02 29 2.6556761E-01 1.0935825E-01 30 1.8168017E-01 5.1728641E-02 31 6.8529148E-02 -9.3935656E-02 32 1.2386125E-02 -2.5140643E-01 33 1.3089117E-03 -3.3242857E-01 34 3.1168123E-04 -2.8514817E-01 35 4.1655887E-05 -1.4698532E-01 36 2.8393003E-05 -4.0101347E-02 37 -1.3444207E-05 -6.1793259E-03 38 7.1811568E-06 -1.3599709E-03 39 -7.7165734E-06 -3.4172529E-04 40 4.4772345E-06 -5.2106779E-05 41 -2.9340645E-06 -1.8346297E-06 42 1.5833170E-06 4.1562342E-07 43 -6.4686344E-07 -5.7532647E-07 44 1.4556297E-07 2.7753971E-07 *** Small-Component *** 45 4.1729460E-09 1.4787998E-09 46 -2.7031123E-09 -1.1087345E-09 47 9.5045403E-09 3.6794674E-09 48 3.7078833E-09 5.3482525E-10 49 1.8557863E-08 7.5384670E-09 50 2.8626489E-08 8.1336061E-09 51 5.6809724E-08 2.1926607E-08 52 1.1247338E-07 3.5320226E-08 53 2.0617598E-07 7.5402737E-08 54 4.1185544E-07 1.3533071E-07 55 7.6475784E-07 2.7119772E-07 56 1.5020838E-06 5.0481514E-07 57 2.8296281E-06 9.8779282E-07 58 5.4913253E-06 1.8664890E-06 59 1.0425434E-05 3.6114677E-06 60 2.0080732E-05 6.8653922E-06 61 3.8208645E-05 1.3190538E-05 62 7.3083221E-05 2.5075113E-05 63 1.3843576E-04 4.7762638E-05 64 2.6126896E-04 8.9962130E-05 65 4.8537164E-04 1.6791629E-04 66 8.8480648E-04 3.0671069E-04 67 1.5618819E-03 5.4556648E-04 68 2.6475064E-03 9.3378775E-04 69 4.2187848E-03 1.5150270E-03 70 6.0979496E-03 2.2398448E-03 71 7.6326564E-03 2.8808218E-03 72 8.0084854E-03 3.1338800E-03 73 6.4813772E-03 2.6681822E-03 74 3.4155910E-03 9.7251960E-04 75 9.9230289E-04 -1.3592690E-03 76 1.3813214E-04 -2.8023648E-03 77 1.1239338E-05 -2.8539717E-03 78 2.0623354E-06 -1.8854364E-03 79 2.1135328E-07 -7.4851338E-04 80 1.1192172E-07 -1.5727660E-04 81 -4.1016119E-08 -1.8665006E-05 82 1.6987216E-08 -3.1634874E-06 83 -1.4021830E-08 -6.1233020E-07 84 6.3121052E-09 -7.1837661E-08 85 -3.2072387E-09 -1.9654291E-09 86 1.3508813E-09 3.2517605E-10 87 -4.3407193E-10 -3.4486181E-10 88 7.7436587E-11 1.2908867E-10 3D- -3.9776351E-01 ------------ *** Large-Component *** 1 8.6828541E-10 2 -8.0714293E-10 3 2.5277474E-09 4 -1.7212016E-10 5 5.5380144E-09 6 5.0143175E-09 7 1.7478456E-08 8 3.0023657E-08 9 7.8670734E-08 10 1.7648052E-07 11 4.7997805E-07 12 1.2910806E-06 13 3.8402697E-06 14 1.1535709E-05 15 3.5888603E-05 16 1.1075924E-04 17 3.4053938E-04 18 1.0266491E-03 19 2.9730640E-03 20 7.8477646E-03 21 1.8338365E-02 22 3.9074099E-02 23 7.7784588E-02 24 1.3318841E-01 25 1.8699569E-01 26 2.2209322E-01 27 2.2864243E-01 28 1.9948249E-01 29 1.4109355E-01 30 7.5638158E-02 31 2.5873907E-02 32 3.9702060E-03 33 1.6039831E-04 34 -4.1836177E-06 35 2.8494304E-06 36 -8.3458109E-07 *** Small-Component *** 37 9.3333962E-11 38 -8.1225005E-11 39 3.7881601E-10 40 -4.3635767E-11 41 1.2806749E-09 42 1.0401577E-09 43 5.3946376E-09 44 9.1251228E-09 45 2.8332970E-08 46 6.2555046E-08 47 1.6832700E-07 48 4.0786067E-07 49 1.0494347E-06 50 2.6000545E-06 51 6.4892003E-06 52 1.5738751E-05 53 3.7565946E-05 54 8.7248626E-05 55 1.9380394E-04 56 3.9136132E-04 57 6.9848443E-04 58 1.1355531E-03 59 1.7238905E-03 60 2.2504490E-03 61 2.4085132E-03 62 2.1803320E-03 63 1.7107611E-03 64 1.1375454E-03 65 6.1318775E-04 66 2.5051696E-04 67 6.5303906E-05 68 7.6307125E-06 69 2.3274671E-07 70 -7.5968355E-09 71 2.7310346E-09 72 -1.8364140E-09 3D+ -3.9638486E-01 ------------ *** Large-Component *** 1 1.8874396E-10 2 -9.9400943E-11 3 9.7423167E-10 4 8.6583118E-10 5 5.5369535E-09 6 1.2126432E-08 7 4.3322436E-08 8 1.1976795E-07 9 3.8093585E-07 10 1.1232532E-06 11 3.4505370E-06 12 1.0286515E-05 13 3.0759338E-05 14 8.9742858E-05 15 2.5812969E-04 16 7.2577025E-04 17 1.9789948E-03 18 5.0372189E-03 19 1.1594207E-02 20 2.4165095E-02 21 4.7500913E-02 22 8.6357625E-02 23 1.3496184E-01 24 1.7855896E-01 25 2.0614929E-01 26 2.1091548E-01 27 1.8749394E-01 28 1.3988271E-01 29 8.3595745E-02 30 3.5787202E-02 31 8.6969842E-03 32 8.1469460E-04 33 1.9061271E-05 34 -9.2949540E-07 35 3.5794061E-07 36 -7.3363180E-08 *** Small-Component *** 37 4.9912810E-10 38 -1.7237989E-10 39 1.7827522E-09 40 1.4067646E-09 41 6.9085396E-09 42 1.2211723E-08 43 3.4797295E-08 44 7.6228569E-08 45 1.9182548E-07 46 4.4531838E-07 47 1.0751999E-06 48 2.5129160E-06 49 5.8824798E-06 50 1.3416283E-05 51 3.0135026E-05 52 6.6109057E-05 53 1.4055784E-04 54 2.7881227E-04 55 4.9990614E-04 56 8.1142301E-04 57 1.2419577E-03 58 1.7579341E-03 59 2.1387936E-03 60 2.2027810E-03 61 1.9796701E-03 62 1.5766505E-03 63 1.0910050E-03 64 6.3359804E-04 65 2.9474284E-04 66 9.8219031E-05 67 1.8579993E-05 68 1.3548094E-06 69 2.4677782E-08 70 -9.3838719E-10 71 2.8148785E-10 72 -4.4973342E-11 RADIAL MOMENTS Sym Orb

S+ 1 9.70467E+02 2.18101E+01 6.95297E-02 6.50197E-03 7.66109E-04 1.09185E-04 2 8.86106E+01 4.59366E+00 3.22244E-01 1.22739E-01 5.35317E-02 2.64728E-02 3 1.18707E+01 1.38516E+00 1.00562E+00 1.16370E+00 1.50947E+00 2.18051E+00 4 7.24676E-01 3.40255E-01 3.74100E+00 1.61772E+01 7.96170E+01 4.42448E+02 P- 1 2.83053E+01 4.49899E+00 2.86851E-01 1.01376E-01 4.27753E-02 2.10664E-02 2 3.51525E+00 1.25295E+00 1.08533E+00 1.38449E+00 2.02144E+00 3.35602E+00 P+ 1 2.72095E+01 4.44345E+00 2.89445E-01 1.03082E-01 4.38028E-02 2.17182E-02 2 3.38877E+00 1.24177E+00 1.09305E+00 1.40420E+00 2.06492E+00 3.45326E+00 D- 1 1.10111E+00 8.92613E-01 1.49674E+00 2.90271E+00 7.08110E+00 2.11275E+01 D+ 1 1.09465E+00 8.90173E-01 1.50071E+00 2.91798E+00 7.13627E+00 2.13435E+01 ***************************************************************************************** ***************************************************************************************** V [Ar]4s(2)3d(3) TW-Mod set18 (44s44p36d32f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 23.0 Atomic Mass = 51.0 Nuclear Radius = 8.954030E-05 Speed of Light = 137.0359955 S+ P- P+ D- D+ Number of Closed Shells 4 2 2 0 0 Open Shells 0 0 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.03333333 0.0 0.0 0.0 3.0 0.0 0.0 0.0 2 0.30000000 0.0 0.0 0.0 2.0 1.0 0.0 0.0 3 0.50000000 0.0 0.0 0.0 1.0 2.0 0.0 0.0 4 0.16666667 0.0 0.0 0.0 0.0 3.0 0.0 0.0 ENERGIES Total Energy = -9.48188656147779E+02 Mass Energy = -9.48184121649974E+02 Kinetic Energy = 1.90729097495263E+03 Potential Energy = -1.90729550945044E+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+ -2.0297035E+02 -2.4184457E+01 -3.2409360E+00 -2.3457958E-01 ------------ ------------ ------------ ------------ *** Large-Component *** 1 -1.9496544E-08 5.8803171E-09 2.1380344E-09 -4.9185140E-10 2 6.0169079E-07 -1.8129435E-07 -6.5729194E-08 1.5116450E-08 3 -1.2514956E-07 3.7650954E-08 1.3720851E-08 -3.1571727E-09 4 1.3806150E-06 -4.1602797E-07 -1.5092264E-07 3.4711445E-08 5 4.4290861E-07 -1.3383352E-07 -4.8227745E-08 1.1084532E-08 6 2.6739953E-06 -8.0608035E-07 -2.9262146E-07 6.7306444E-08 7 2.3960659E-06 -7.2370729E-07 -2.6149083E-07 6.0116634E-08 8 5.9808656E-06 -1.8043560E-06 -6.5539260E-07 1.5075830E-07 9 8.0680060E-06 -2.4384251E-06 -8.8150469E-07 2.0266750E-07 10 1.5779184E-05 -4.7655758E-06 -1.7316521E-06 3.9834688E-07 11 2.5560170E-05 -7.7327380E-06 -2.7961310E-06 6.4287706E-07 12 4.7361147E-05 -1.4321584E-05 -5.2049509E-06 1.1973699E-06 13 8.3943741E-05 -2.5424420E-05 -9.1958696E-06 2.1143483E-06 14 1.5679560E-04 -4.7476364E-05 -1.7254927E-05 3.9694229E-06 15 2.9239692E-04 -8.8675213E-05 -3.2085042E-05 7.3774259E-06 16 5.5829807E-04 -1.6932773E-04 -6.1537694E-05 1.4156451E-05 17 1.0734210E-03 -3.2619646E-04 -1.1808621E-04 2.7153602E-05 18 2.0869994E-03 -6.3492947E-04 -2.3076281E-04 5.3086563E-05 19 4.0758232E-03 -1.2444817E-03 -4.5088687E-04 1.0369066E-04 20 7.9765233E-03 -2.4463766E-03 -8.8969095E-04 2.0468937E-04 21 1.5546368E-02 -4.8123674E-03 -1.7467257E-03 4.0178654E-04 22 2.9932263E-02 -9.4021921E-03 -3.4278649E-03 7.8889547E-04 23 5.6169011E-02 -1.8122305E-02 -6.6100620E-03 1.5214115E-03 24 1.0050003E-01 -3.3917317E-02 -1.2466179E-02 2.8719699E-03 25 1.6547799E-01 -6.0439273E-02 -2.2364730E-02 5.1570929E-03 26 2.3595224E-01 -9.8677493E-02 -3.7209921E-02 8.6006248E-03 27 2.6151307E-01 -1.3682489E-01 -5.2902044E-02 1.2267731E-02 28 1.8903290E-01 -1.3029155E-01 -5.2769888E-02 1.2309357E-02 29 6.9067729E-02 -1.4972656E-02 -5.6638898E-03 1.3192327E-03 30 9.0375456E-03 2.2799583E-01 1.0982486E-01 -2.6197809E-02 31 1.0082134E-03 4.5373199E-01 2.9085418E-01 -7.2405478E-02 32 5.9786659E-05 3.5855028E-01 3.3686827E-01 -8.7557153E-02 33 3.9131272E-05 1.0509238E-01 3.9478821E-02 -6.7542943E-03 34 -9.6485081E-05 1.1480974E-02 -3.6429105E-01 1.1072978E-01 35 2.0039193E-05 1.2949505E-03 -5.2781309E-01 1.9026032E-01 36 -3.6195579E-05 8.8288210E-04 -3.1014490E-01 2.0070456E-01 37 2.1280060E-05 -2.3938182E-04 -6.2181408E-02 9.3487556E-02 38 -1.6149914E-05 2.5847547E-04 -3.7200574E-03 -1.1840684E-01 39 1.1346246E-05 -1.8109090E-04 1.7045610E-04 -3.4172514E-01 40 -7.6563042E-06 1.2609324E-04 -2.8377074E-04 -4.4083844E-01 41 4.7510236E-06 -7.9399314E-05 1.8210249E-04 -2.6252268E-01 42 -2.5338032E-06 4.2804431E-05 -1.0229493E-04 -4.5656138E-02 43 1.0173457E-06 -1.7318267E-05 4.2371351E-05 -8.1243797E-04 44 -2.2423461E-07 3.8331728E-06 -9.5104532E-06 -6.8064268E-06 *** Small-Component *** 45 -6.3663311E-07 1.9164361E-07 6.9620100E-08 -1.6014835E-08 46 2.0481288E-06 -6.1647440E-07 -2.2410642E-07 5.1555502E-08 47 8.8933711E-07 -2.6868033E-07 -9.5693870E-08 2.1964348E-08 48 4.3419021E-06 -1.3061545E-06 -4.7630696E-07 1.0961144E-07 49 4.9005814E-06 -1.4783040E-06 -5.3094308E-07 1.2197992E-07 50 9.4756391E-06 -2.8503166E-06 -1.0398647E-06 2.3931322E-07 51 1.3492126E-05 -4.0685301E-06 -1.4643272E-06 3.3649637E-07 52 2.1787462E-05 -6.5550047E-06 -2.3892452E-06 5.4980312E-07 53 3.2772973E-05 -9.8804551E-06 -3.5611219E-06 8.1845866E-07 54 5.0711286E-05 -1.5260790E-05 -5.5564808E-06 1.2784843E-06 55 7.7173314E-05 -2.3263539E-05 -8.3938185E-06 1.9293989E-06 56 1.1815019E-04 -3.5565775E-05 -1.2937664E-05 2.9765129E-06 57 1.8017552E-04 -5.4315126E-05 -1.9614958E-05 4.5091255E-06 58 2.7501758E-04 -8.2824088E-05 -3.0106912E-05 6.9260237E-06 59 4.1931042E-04 -1.2645564E-04 -4.5701270E-05 1.0506774E-05 60 6.3898259E-04 -1.9263030E-04 -6.9986546E-05 1.6099376E-05 61 9.7267597E-04 -2.9376254E-04 -1.0624249E-04 2.4427279E-05 62 1.4778565E-03 -4.4674077E-04 -1.6228061E-04 3.7329726E-05 63 2.2387142E-03 -6.7917686E-04 -2.4586433E-04 5.6535550E-05 64 3.3726973E-03 -1.0277447E-03 -3.7353003E-04 8.5930223E-05 65 5.0338493E-03 -1.5483691E-03 -5.6157769E-04 1.2916316E-04 66 7.3884568E-03 -2.3064840E-03 -8.4035502E-04 1.9338484E-04 67 1.0534017E-02 -3.3784954E-03 -1.2314622E-03 2.8341629E-04 68 1.4281004E-02 -4.7923692E-03 -1.7603601E-03 4.0552245E-04 69 1.7780259E-02 -6.4593660E-03 -2.3888171E-03 5.5079789E-04 70 1.9140776E-02 -7.9644518E-03 -3.0017539E-03 6.9377463E-04 71 1.5998165E-02 -8.3313007E-03 -3.2198143E-03 7.4661858E-04 72 8.7124832E-03 -5.9816487E-03 -2.4220782E-03 5.6496942E-04 73 2.3967183E-03 -5.2450355E-04 -1.9942116E-04 4.6474353E-05 74 2.3595963E-04 5.9202120E-03 2.8497583E-03 -6.7972665E-04 75 1.9771685E-05 8.8735582E-03 5.6849503E-03 -1.4151269E-03 76 8.7387118E-07 5.2780365E-03 4.9565424E-03 -1.2882459E-03 77 4.3626665E-07 1.1641075E-03 4.3762864E-04 -7.4968169E-05 78 -8.0750315E-07 9.5708308E-05 -3.0344783E-03 9.2230126E-04 79 1.2707001E-07 8.1047555E-06 -3.3084535E-03 1.1925210E-03 80 -1.7176078E-07 4.1754624E-06 -1.4628287E-03 9.4657982E-04 81 7.6107861E-08 -8.5718779E-07 -2.2068249E-04 3.3176921E-04 82 -4.3484379E-08 6.9563689E-07 -9.9333190E-06 -3.1616791E-04 83 2.3028944E-08 -3.6761403E-07 3.4199769E-07 -6.8658744E-04 84 -1.1717532E-08 1.9314781E-07 -4.2867669E-07 -6.6645828E-04 85 5.4781022E-09 -9.1894623E-08 2.0693576E-07 -2.9863038E-04 86 -2.1980528E-09 3.7503480E-08 -8.7436592E-08 -3.9078714E-05 87 6.5928579E-10 -1.1521009E-08 2.7236421E-08 -5.2322872E-07 88 -1.0665436E-10 1.9455142E-09 -4.5961247E-09 -3.3023694E-09 2P- 3P- -2.0263011E+01 -2.0600471E+00 ------------ ------------ *** Large-Component *** 1 -1.3008022E-08 4.5497914E-09 2 4.2650830E-08 -1.4918445E-08 3 1.1066709E-08 -3.8635084E-09 4 9.6868029E-08 -3.3889119E-08 5 8.3998198E-08 -2.9352610E-08 6 2.0790924E-07 -7.2748329E-08 7 2.5598589E-07 -8.9455312E-08 8 4.6697629E-07 -1.6342480E-07 9 6.5967005E-07 -2.3049725E-07 10 1.0855655E-06 -3.7999784E-07 11 1.6233851E-06 -5.6710064E-07 12 2.5867209E-06 -9.0578724E-07 13 3.9873787E-06 -1.3924451E-06 14 6.3672886E-06 -2.2307498E-06 15 1.0147691E-05 -3.5423237E-06 16 1.6800501E-05 -5.8898847E-06 17 2.8568640E-05 -9.9708471E-06 18 5.1663511E-05 -1.8124485E-05 19 9.9012386E-05 -3.4577788E-05 20 2.0575639E-04 -7.2227459E-05 21 4.5572292E-04 -1.5946743E-04 22 1.0730208E-03 -3.7723764E-04 23 2.6051054E-03 -9.1558310E-04 24 6.4134052E-03 -2.2675027E-03 25 1.5541145E-02 -5.5242140E-03 26 3.6364879E-02 -1.3103786E-02 27 7.9250205E-02 -2.9119599E-02 28 1.5229079E-01 -5.7591931E-02 29 2.4260547E-01 -9.4673004E-02 30 3.0072296E-01 -1.2391143E-01 31 2.4183483E-01 -9.0179913E-02 32 9.9300904E-02 6.8354184E-02 33 1.7129320E-02 2.6913359E-01 34 1.4615197E-03 3.6928501E-01 35 3.7663803E-04 2.9687233E-01 36 2.6819446E-05 1.2609352E-01 37 4.7883548E-05 2.4122750E-02 38 -2.5237819E-05 2.9664739E-03 39 1.6439304E-05 7.3129244E-04 40 -1.2630495E-05 1.0174708E-04 41 7.7961615E-06 1.8835199E-05 42 -4.3868480E-06 -6.0446941E-06 43 1.9075644E-06 2.6046929E-06 44 -4.7030483E-07 -5.8751480E-07 *** Small-Component *** 45 -4.2173448E-10 1.6806186E-10 46 3.2582502E-09 -1.2156487E-09 47 2.7758605E-09 -8.0446966E-10 48 9.2521769E-09 -3.5260063E-09 49 1.1591239E-08 -3.5999142E-09 50 2.3880082E-08 -9.0255404E-09 51 3.3521368E-08 -1.0753390E-08 52 6.1802400E-08 -2.2999847E-08 53 9.2225670E-08 -3.0307887E-08 54 1.6593043E-07 -6.0796741E-08 55 2.6217044E-07 -8.7855906E-08 56 4.7462244E-07 -1.7148818E-07 57 7.9592674E-07 -2.7088500E-07 58 1.4708933E-06 -5.2542224E-07 59 2.6120033E-06 -8.9913200E-07 60 4.9531194E-06 -1.7547526E-06 61 9.2291249E-06 -3.2012100E-06 62 1.7920165E-05 -6.3158997E-06 63 3.4562222E-05 -1.2046181E-05 64 6.8211280E-05 -2.3981708E-05 65 1.3401347E-04 -4.6874972E-05 66 2.6523671E-04 -9.3284720E-05 67 5.1860811E-04 -1.8225719E-04 68 9.9951223E-04 -3.5341152E-04 69 1.8613491E-03 -6.6162366E-04 70 3.3102011E-03 -1.1928394E-03 71 5.4469687E-03 -2.0015404E-03 72 7.8737977E-03 -2.9780436E-03 73 9.4147957E-03 -3.6747255E-03 74 8.7480115E-03 -3.6057810E-03 75 5.2671172E-03 -1.9655635E-03 76 1.6145994E-03 1.1180958E-03 77 2.0383489E-04 3.2936685E-03 78 9.5583001E-06 3.3834572E-03 79 1.4971298E-07 2.0364751E-03 80 -1.5075212E-06 6.4767724E-04 81 -7.8808683E-07 9.2839030E-05 82 -8.3122701E-07 8.6117302E-06 83 -2.7989628E-07 1.6071437E-06 84 -4.6137221E-07 2.0675417E-07 85 3.0569393E-08 2.0945861E-08 86 -3.6020068E-07 2.9087031E-08 87 1.5794162E-07 -1.3422888E-08 88 -2.0613447E-07 1.9743232E-08 2P+ 3P+ -1.9996657E+01 -2.0272413E+00 ------------ ------------ *** Large-Component *** 1 1.0405884E-09 3.6567035E-10 2 -1.3299967E-09 -4.7248866E-10 3 3.4464995E-09 1.2248769E-09 4 -1.1391176E-09 -4.3848960E-10 5 7.0162844E-09 2.5309351E-09 6 5.2622599E-09 1.7054628E-09 7 2.0534366E-08 7.4263677E-09 8 3.7399853E-08 1.2672608E-08 9 8.8976845E-08 3.1869237E-08 10 2.0137287E-07 6.9230674E-08 11 4.5814630E-07 1.6256765E-07 12 1.0905296E-06 3.7797378E-07 13 2.5371234E-06 8.9490543E-07 14 6.1381884E-06 2.1376863E-06 15 1.4620566E-05 5.1402222E-06 16 3.5656639E-05 1.2454017E-05 17 8.6177329E-05 3.0257181E-05 18 2.1065301E-04 7.3743114E-05 19 5.1081843E-04 1.7943983E-04 20 1.2382373E-03 4.3484643E-04 21 2.9557983E-03 1.0420421E-03 22 6.9313975E-03 2.4515988E-03 23 1.5731496E-02 5.6079440E-03 24 3.4255564E-02 1.2353008E-02 25 6.9781035E-02 2.5654354E-02 26 1.2794029E-01 4.8199173E-02 27 2.0171581E-01 7.8195617E-02 28 2.6358200E-01 1.0662074E-01 29 2.5617186E-01 1.0657397E-01 30 1.5530351E-01 2.4100297E-02 31 5.0159784E-02 -1.3678645E-01 32 7.6401767E-03 -2.8332099E-01 33 9.6060472E-04 -3.3307079E-01 34 2.4129474E-04 -2.5349821E-01 35 6.8837844E-05 -1.1356481E-01 36 1.1739411E-05 -2.6444138E-02 37 2.7560065E-06 -3.9716878E-03 38 -3.0600822E-06 -9.5990766E-04 39 4.3091186E-07 -2.4478906E-04 40 -8.6071311E-07 -2.2437951E-05 41 4.7120463E-07 -6.9779373E-06 42 -2.5743627E-07 3.3132172E-06 43 1.0411614E-07 -1.4642993E-06 44 -2.3225518E-08 3.5558548E-07 *** Small-Component *** 45 4.9380961E-09 1.7576858E-09 46 -3.1047974E-09 -1.2067495E-09 47 1.1075891E-08 4.1517960E-09 48 4.8364952E-09 1.1970248E-09 49 2.1451682E-08 8.2826223E-09 50 3.5020431E-08 1.1111183E-08 51 6.6308204E-08 2.4809326E-08 52 1.3568712E-07 4.5239782E-08 53 2.4286180E-07 8.8019240E-08 54 4.9341833E-07 1.6847168E-07 55 9.0516107E-07 3.2231568E-07 56 1.7927803E-06 6.1961801E-07 57 3.3564038E-06 1.1846796E-06 58 6.5398958E-06 2.2744562E-06 59 1.2375708E-05 4.3498052E-06 60 2.3879532E-05 8.3330213E-06 61 4.5347188E-05 1.5912552E-05 62 8.6768515E-05 3.0352234E-05 63 1.6405438E-04 5.7592054E-05 64 3.0924070E-04 1.0852613E-04 65 5.7267654E-04 2.0176587E-04 66 1.0399975E-03 3.6761472E-04 67 1.8252503E-03 6.5028426E-04 68 3.0700342E-03 1.1064751E-03 69 4.8264175E-03 1.7734709E-03 70 6.8243898E-03 2.5697708E-03 71 8.2933480E-03 3.2136225E-03 72 8.3504510E-03 3.3765417E-03 73 6.2525803E-03 2.6004519E-03 74 2.9199160E-03 4.5344061E-04 75 7.2635829E-04 -1.9794738E-03 76 8.5207415E-05 -3.1581549E-03 77 8.2489895E-06 -2.8595139E-03 78 1.5961068E-06 -1.6761756E-03 79 3.5033885E-07 -5.7832532E-04 80 4.6212155E-08 -1.0371364E-04 81 8.1951246E-09 -1.1996830E-05 82 -7.0276250E-09 -2.2328203E-06 83 7.0607710E-10 -4.3868387E-07 84 -1.1431227E-09 -3.0873924E-08 85 4.7263816E-10 -7.4694196E-09 86 -1.9479128E-10 2.7425797E-09 87 5.8381992E-11 -9.3715642E-10 88 -9.1887799E-12 1.7687843E-10 3D- -4.5255740E-01 ------------ *** Large-Component *** 1 1.1799280E-09 2 -1.0728395E-09 3 3.3730290E-09 4 -5.4781740E-11 5 7.2087860E-09 6 7.5442227E-09 7 2.2606734E-08 8 4.3424911E-08 9 1.0317281E-07 10 2.4921002E-07 11 6.4091259E-07 12 1.7888965E-06 13 5.1842958E-06 14 1.5780682E-05 15 4.8514691E-05 16 1.5008789E-04 17 4.5869414E-04 18 1.3792134E-03 19 3.9415650E-03 20 1.0210077E-02 21 2.3440812E-02 22 4.9549154E-02 23 9.5644796E-02 24 1.5441092E-01 25 2.0402905E-01 26 2.2894395E-01 27 2.2141913E-01 28 1.7965486E-01 29 1.1669278E-01 30 5.5771343E-02 31 1.5971968E-02 32 1.8566311E-03 33 5.4615735E-05 34 -3.3800508E-06 35 1.7589195E-06 36 -4.6915336E-07 *** Small-Component *** 37 8.1707933E-11 38 6.3420567E-11 39 1.4745901E-10 40 5.9612692E-10 41 7.5299492E-10 42 2.9407034E-09 43 5.2726088E-09 44 1.5601877E-08 45 3.4572981E-08 46 9.1722531E-08 47 2.2178283E-07 48 5.6884546E-07 49 1.4142504E-06 50 3.5603439E-06 51 8.7709191E-06 52 2.1330368E-05 53 5.0599075E-05 54 1.1721536E-04 55 2.5694782E-04 56 5.0919028E-04 57 8.9284269E-04 58 1.4399728E-03 59 2.1197272E-03 60 2.6090526E-03 61 2.6278987E-03 62 2.2475717E-03 63 1.6566977E-03 64 1.0244643E-03 65 5.0713189E-04 66 1.8470905E-04 67 4.0306581E-05 68 3.5640421E-06 69 7.7505215E-08 70 -6.8454641E-09 71 1.8149940E-09 72 -1.6664493E-09 3D+ -4.5039240E-01 ------------ *** Large-Component *** 1 2.6236982E-10 2 -1.4430659E-10 3 1.3593418E-09 4 1.1466459E-09 5 7.6701213E-09 6 1.6447545E-08 7 5.9494495E-08 8 1.6307792E-07 9 5.2050759E-07 10 1.5291228E-06 11 4.6977876E-06 12 1.3966228E-05 13 4.1679218E-05 14 1.2123425E-04 15 3.4789987E-04 16 9.7480730E-04 17 2.6349522E-03 18 6.5991341E-03 19 1.4911778E-02 20 3.0760200E-02 21 5.9748451E-02 22 1.0437649E-01 23 1.5412785E-01 24 1.9308396E-01 25 2.1158318E-01 26 2.0436005E-01 27 1.7003666E-01 28 1.1758344E-01 29 6.3757294E-02 30 2.3661126E-02 31 4.6259506E-03 32 3.1861305E-04 33 3.9316470E-06 34 8.0688932E-07 35 -4.3846719E-07 36 1.2603015E-07 *** Small-Component *** 37 6.8551804E-10 38 -2.5395318E-10 39 2.4728941E-09 40 1.8427756E-09 41 9.5327091E-09 42 1.6470769E-08 43 4.7650651E-08 44 1.0349721E-07 45 2.6163702E-07 46 6.0532954E-07 47 1.4623995E-06 48 3.4093676E-06 49 7.9670349E-06 50 1.8118414E-05 51 4.0607350E-05 52 8.8783850E-05 53 1.8713709E-04 54 3.6525231E-04 55 6.4293560E-04 56 1.0328712E-03 57 1.5621982E-03 58 2.1247578E-03 59 2.4425413E-03 60 2.3819795E-03 61 2.0318606E-03 62 1.5276516E-03 63 9.8942531E-04 64 5.3259454E-04 65 2.2479655E-04 66 6.4938760E-05 67 9.8827646E-06 68 5.2984239E-07 69 5.0916091E-09 70 8.1165120E-10 71 -3.4318174E-10 72 7.6707450E-11 RADIAL MOMENTS Sym Orb

S+ 1 1.06601E+03 2.28471E+01 6.63865E-02 5.92727E-03 6.66729E-04 9.06957E-05 2 9.88246E+01 4.84731E+00 3.05824E-01 1.10518E-01 4.57079E-02 2.14242E-02 3 1.35419E+01 1.47499E+00 9.47395E-01 1.03324E+00 1.26323E+00 1.72022E+00 4 7.97561E-01 3.56260E-01 3.57854E+00 1.48396E+01 7.02147E+01 3.75980E+02 P- 1 3.16306E+01 4.75552E+00 2.71170E-01 9.05285E-02 3.60630E-02 1.67622E-02 2 4.03840E+00 1.34196E+00 1.01569E+00 1.21314E+00 1.65863E+00 2.57906E+00 P+ 1 3.02870E+01 4.69120E+00 2.73851E-01 9.21932E-02 3.70094E-02 1.73287E-02 2 3.87769E+00 1.32871E+00 1.02365E+00 1.23217E+00 1.69797E+00 2.66151E+00 D- 1 1.32811E+00 9.82128E-01 1.35843E+00 2.39284E+00 5.31407E+00 1.44786E+01 D+ 1 1.31906E+00 9.78979E-01 1.36277E+00 2.40823E+00 5.36542E+00 1.46646E+01 ***************************************************************************************** ***************************************************************************************** Cr [Ar]4s(1)3d(5) TW-Mod set18 (44s44p36d32f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 24.0 Atomic Mass = 52.0 Nuclear Radius = 9.003144E-05 Speed of Light = 137.0359955 S+ P- P+ D- D+ Number of Closed Shells 3 2 2 0 0 Open Shells 1 0 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.02380952 1.0 0.0 0.0 4.0 1.0 0.0 0.0 2 0.23809524 1.0 0.0 0.0 3.0 2.0 0.0 0.0 3 0.47619048 1.0 0.0 0.0 2.0 3.0 0.0 0.0 4 0.23809524 1.0 0.0 0.0 1.0 4.0 0.0 0.0 5 0.02380952 1.0 0.0 0.0 0.0 5.0 0.0 0.0 ENERGIES Total Energy = -1.04959603443071E+03 Mass Energy = -1.04959050047388E+03 Kinetic Energy = 2.11228907116111E+03 Potential Energy = -2.11229460511795E+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+ -2.2218103E+02 -2.6626131E+01 -3.3899436E+00 -2.1090820E-01 ------------ ------------ ------------ ------------ *** Large-Component *** 1 -2.8045249E-08 8.5179825E-09 3.1004253E-09 -6.0911403E-10 2 7.0758307E-07 -2.1486271E-07 -7.8061573E-08 1.5330337E-08 3 -1.5412272E-07 4.6665873E-08 1.7020422E-08 -3.3444068E-09 4 1.6154989E-06 -4.9053250E-07 -1.7830039E-07 3.5017602E-08 5 5.0333505E-07 -1.5357633E-07 -5.5521557E-08 1.0897085E-08 6 3.1130377E-06 -9.4548357E-07 -3.4385961E-07 6.7536980E-08 7 2.7565125E-06 -8.4001470E-07 -3.0436530E-07 5.9753191E-08 8 6.9162981E-06 -2.1020989E-06 -7.6488201E-07 1.5023895E-07 9 9.2592136E-06 -2.8232611E-06 -1.0234106E-06 2.0092486E-07 10 1.8108805E-05 -5.5099608E-06 -2.0055935E-06 3.9396577E-07 11 2.9174811E-05 -8.9050643E-06 -3.2287582E-06 6.3390197E-07 12 5.3941678E-05 -1.6434768E-05 -5.9833692E-06 1.1753781E-06 13 9.5214488E-05 -2.9097895E-05 -1.0552826E-05 2.0718892E-06 14 1.7736400E-04 -5.4119194E-05 -1.9704506E-05 3.8708075E-06 15 3.2971438E-04 -1.0090237E-04 -3.6606166E-05 7.1873864E-06 16 6.2797680E-04 -1.9197704E-04 -6.9899287E-05 1.3731184E-05 17 1.2044455E-03 -3.6939525E-04 -1.3407606E-04 2.6326636E-05 18 2.3366141E-03 -7.1680104E-04 -2.6103048E-04 5.1278142E-05 19 4.5532618E-03 -1.4036462E-03 -5.0989304E-04 1.0013129E-04 20 8.8892899E-03 -2.7513600E-03 -1.0027274E-03 1.9699866E-04 21 1.7272864E-02 -5.4048271E-03 -1.9671784E-03 3.8640102E-04 22 3.3112749E-02 -1.0520508E-02 -3.8450275E-03 7.5566132E-04 23 6.1725924E-02 -2.0206460E-02 -7.3941381E-03 1.4533386E-03 24 1.0926680E-01 -3.7543022E-02 -1.3845622E-02 2.7240503E-03 25 1.7676690E-01 -6.6247144E-02 -2.4632651E-02 4.8510336E-03 26 2.4449864E-01 -1.0608772E-01 -4.0253950E-02 7.9471386E-03 27 2.5709609E-01 -1.4162664E-01 -5.5272595E-02 1.0949369E-02 28 1.7044068E-01 -1.2140057E-01 -4.9708731E-02 9.9058640E-03 29 5.4241171E-02 1.6953555E-02 8.2073269E-03 -1.6576755E-03 30 5.9062325E-03 2.7906464E-01 1.4076746E-01 -2.8802456E-02 31 7.6275405E-04 4.6719079E-01 3.2248608E-01 -6.8867163E-02 32 1.8084142E-05 3.1135632E-01 3.0580753E-01 -6.7589081E-02 33 9.3982758E-06 7.4899271E-02 -4.4945990E-02 1.4438450E-02 34 -7.1591059E-05 7.4871295E-03 -4.1732169E-01 1.0905643E-01 35 8.8205357E-06 1.0869886E-03 -4.9615728E-01 1.5516048E-01 36 -2.2814908E-05 7.1963546E-04 -2.5874085E-01 1.4393003E-01 37 1.2651614E-05 -1.7941667E-04 -4.9387506E-02 7.9261336E-02 38 -9.6547567E-06 2.0808591E-04 -3.1373126E-03 -5.4617371E-02 39 6.8308454E-06 -1.4260551E-04 -4.0702129E-04 -2.6446444E-01 40 -4.5807937E-06 9.7698547E-05 -2.1965110E-04 -4.3492609E-01 41 2.9247295E-06 -6.4261132E-05 -1.0366626E-04 -3.3040343E-01 42 -1.5428037E-06 3.3530772E-05 -4.1858435E-05 -8.1110417E-02 43 6.1979615E-07 -1.3649520E-05 4.3661771E-06 -2.4721493E-03 44 -1.3338050E-07 2.9676905E-06 -1.3315595E-06 -8.3100436E-05 *** Small-Component *** 45 -7.1641302E-07 2.1720881E-07 7.9041488E-08 -1.5526081E-08 46 2.2611417E-06 -6.8532772E-07 -2.4954116E-07 4.9021367E-08 47 1.0256717E-06 -3.1377008E-07 -1.1240244E-07 2.2031064E-08 48 4.8302723E-06 -1.4618798E-06 -5.3366182E-07 1.0487303E-07 49 5.5193261E-06 -1.6823178E-06 -6.0654155E-07 1.1898908E-07 50 1.0597987E-05 -3.2069019E-06 -1.1710785E-06 2.3014673E-07 51 1.5137784E-05 -4.6097285E-06 -1.6647941E-06 3.2666988E-07 52 2.4399964E-05 -7.3866939E-06 -2.6953920E-06 5.2965849E-07 53 3.6722281E-05 -1.1175792E-05 -4.0407046E-06 7.9300244E-07 54 5.6781773E-05 -1.7199371E-05 -6.2705142E-06 1.2320360E-06 55 8.6400142E-05 -2.6283386E-05 -9.5114459E-06 1.8668936E-06 56 1.3221299E-04 -4.0070508E-05 -1.4597885E-05 2.8678989E-06 57 2.0155727E-04 -6.1303462E-05 -2.2200602E-05 4.3579436E-06 58 3.0751390E-04 -9.3265685E-05 -3.3957412E-05 6.6707357E-06 59 4.6866255E-04 -1.4258162E-04 -5.1667180E-05 1.0143044E-05 60 7.1380950E-04 -2.1676668E-04 -7.8893032E-05 1.5497230E-05 61 1.0859511E-03 -3.3085447E-04 -1.1996793E-04 2.3553528E-05 62 1.6486736E-03 -5.0222986E-04 -1.8277737E-04 3.5903044E-05 63 2.4949226E-03 -7.6379307E-04 -2.7720815E-04 5.4431286E-05 64 3.7529138E-03 -1.1534320E-03 -4.2006322E-04 8.2519742E-05 65 5.5882153E-03 -1.7366113E-03 -6.3154690E-04 1.2403839E-04 66 8.1707805E-03 -2.5785493E-03 -9.4172419E-04 1.8506059E-04 67 1.1576377E-02 -3.7652222E-03 -1.3767856E-03 2.7058662E-04 68 1.5530677E-02 -5.3034346E-03 -1.9545783E-03 3.8452220E-04 69 1.9000959E-02 -7.0797680E-03 -2.6308018E-03 5.1805752E-04 70 1.9844070E-02 -8.5632430E-03 -3.2474344E-03 6.4108269E-04 71 1.5736424E-02 -8.6253789E-03 -3.3646712E-03 6.6649652E-04 72 7.8597081E-03 -5.5757592E-03 -2.2826051E-03 4.5486345E-04 73 1.8831830E-03 5.7675918E-04 2.7863549E-04 -5.6261067E-05 74 1.5424278E-04 7.2477269E-03 3.6532506E-03 -7.4742714E-04 75 1.4962825E-05 9.1378457E-03 6.3036816E-03 -1.3460750E-03 76 2.5707748E-07 4.5837159E-03 4.4998823E-03 -9.9454084E-04 77 1.0795163E-07 8.2971138E-04 -4.9702185E-04 1.5966971E-04 78 -6.0079543E-07 6.2418316E-05 -3.4763106E-03 9.0838824E-04 79 5.7435724E-08 6.8044977E-06 -3.1100667E-03 9.7253102E-04 80 -1.0918353E-07 3.4027737E-06 -1.2203789E-03 6.7881576E-04 81 4.5897465E-08 -6.4227291E-07 -1.7527971E-04 2.8128174E-04 82 -2.6398549E-08 5.5946847E-07 -8.3755153E-06 -1.4583735E-04 83 1.4101545E-08 -2.8909886E-07 -8.1942834E-07 -5.3135555E-04 84 -7.2162606E-09 1.4951159E-07 -3.3095402E-07 -6.5751952E-04 85 3.6022414E-09 -7.4411453E-08 -1.1866752E-07 -3.7584719E-04 86 -1.5311426E-09 2.9543604E-08 -3.5390084E-08 -6.9425232E-05 87 4.9579202E-10 -9.1776972E-09 2.6186797E-09 -1.5921504E-06 88 -8.3093518E-11 1.5291643E-09 -5.9906687E-10 -4.0274706E-08 2P- 3P- -2.2476463E+01 -2.1351503E+00 ------------ ------------ *** Large-Component *** 1 -1.5418008E-08 5.4193445E-09 2 4.9659132E-08 -1.7456014E-08 3 1.4275656E-08 -5.0037339E-09 4 1.1350029E-07 -3.9909752E-08 5 1.0130492E-07 -3.5555235E-08 6 2.4529325E-07 -8.6274353E-08 7 3.0564311E-07 -1.0727474E-07 8 5.5278217E-07 -1.9447992E-07 9 7.8498683E-07 -2.7545568E-07 10 1.2863646E-06 -4.5274917E-07 11 1.9292535E-06 -6.7670859E-07 12 3.0653240E-06 -1.0795030E-06 13 4.7367216E-06 -1.6604609E-06 14 7.5433079E-06 -2.6586970E-06 15 1.2055900E-05 -4.2231656E-06 16 1.9896934E-05 -7.0200677E-06 17 3.3945859E-05 -1.1885811E-05 18 6.1154218E-05 -2.1596505E-05 19 1.1755000E-04 -4.1186804E-05 20 2.4322754E-04 -8.5939898E-05 21 5.3943601E-04 -1.8948832E-04 22 1.2642494E-03 -4.4727627E-04 23 3.0650551E-03 -1.0823867E-03 24 7.5000164E-03 -2.6693105E-03 25 1.8079915E-02 -6.4679938E-03 26 4.1886046E-02 -1.5224967E-02 27 8.9905514E-02 -3.3361761E-02 28 1.6819511E-01 -6.4368634E-02 29 2.5880104E-01 -1.0247072E-01 30 3.0150507E-01 -1.2603713E-01 31 2.1704406E-01 -6.8614924E-02 32 7.6210325E-02 1.1120581E-01 33 1.1131334E-02 2.9896600E-01 34 1.0748552E-03 3.6063707E-01 35 4.0442727E-04 2.6412246E-01 36 3.8054810E-05 1.0680541E-01 37 8.3922564E-05 1.9994708E-02 38 -2.7830564E-05 2.5855586E-03 39 2.7982226E-05 5.0944363E-04 40 -1.8286575E-05 1.1845452E-04 41 1.1690964E-05 -1.4336336E-05 42 -6.5765043E-06 1.2343129E-05 43 2.8696932E-06 -5.6312133E-06 44 -7.1256177E-07 1.4590521E-06 *** Small-Component *** 45 -4.9248452E-10 2.1452207E-10 46 3.8066053E-09 -1.4912876E-09 47 3.8471721E-09 -1.0164402E-09 48 1.0661920E-08 -4.3323234E-09 49 1.5455313E-08 -4.5156335E-09 50 2.7711148E-08 -1.1097240E-08 51 4.3718029E-08 -1.3406461E-08 52 7.2428190E-08 -2.8244633E-08 53 1.1797279E-07 -3.7530334E-08 54 1.9595405E-07 -7.4427311E-08 55 3.2925209E-07 -1.0796059E-07 56 5.6311235E-07 -2.0892306E-07 57 9.8264581E-07 -3.3016809E-07 58 1.7482357E-06 -6.3633243E-07 59 3.1777621E-06 -1.0873777E-06 60 5.8845776E-06 -2.1123171E-06 61 1.1100569E-05 -3.8455821E-06 62 2.1253415E-05 -7.5621262E-06 63 4.1227136E-05 -1.4393577E-05 64 8.0696776E-05 -2.8582702E-05 65 1.5884071E-04 -5.5750716E-05 66 3.1258418E-04 -1.1065497E-04 67 6.1037011E-04 -2.1551396E-04 68 1.1689618E-03 -4.1609172E-04 69 2.1655888E-03 -7.7470938E-04 70 3.8128710E-03 -1.3859869E-03 71 6.1794616E-03 -2.2932084E-03 72 8.6960323E-03 -3.3285445E-03 73 1.0042939E-02 -3.9773918E-03 74 8.7696637E-03 -3.6675464E-03 75 4.7249795E-03 -1.4949984E-03 76 1.2363801E-03 1.8183977E-03 77 1.2994044E-04 3.6587640E-03 78 5.7010716E-06 3.3042808E-03 79 1.4368991E-07 1.8118654E-03 80 -1.5847354E-06 5.4863907E-04 81 -7.2804142E-07 7.6973193E-05 82 -9.0094844E-07 7.5195562E-06 83 -2.8040000E-07 1.1305306E-06 84 -5.0662646E-07 2.3613046E-07 85 3.7118164E-08 -1.9338723E-08 86 -3.9126772E-07 4.7636452E-08 87 1.7138309E-07 -1.9853253E-08 88 -2.2303892E-07 2.1860039E-08 2P+ 3P+ -2.2152390E+01 -2.0948462E+00 ------------ ------------ *** Large-Component *** 1 1.2776539E-09 4.4868902E-10 2 -1.6409437E-09 -5.7503058E-10 3 4.2413090E-09 1.4861889E-09 4 -1.4583994E-09 -5.0303356E-10 5 8.6363321E-09 3.0179819E-09 6 6.1695022E-09 2.2010267E-09 7 2.5088128E-08 8.7636886E-09 8 4.4479709E-08 1.5737969E-08 9 1.0754248E-07 3.7640093E-08 10 2.3949353E-07 8.4518414E-08 11 5.4891729E-07 1.9250173E-07 12 1.2942687E-06 4.5610342E-07 13 3.0209249E-06 1.0608764E-06 14 7.2681707E-06 2.5594390E-06 15 1.7333148E-05 6.0929231E-06 16 4.2130158E-05 1.4833936E-05 17 1.0183402E-04 3.5832685E-05 18 2.4832694E-04 8.7499167E-05 19 6.0162628E-04 2.1209201E-04 20 1.4543717E-03 5.1379794E-04 21 3.4622568E-03 1.2262659E-03 22 8.0816717E-03 2.8766245E-03 23 1.8240936E-02 6.5436322E-03 24 3.9382140E-02 1.4321461E-02 25 7.9101425E-02 2.9356509E-02 26 1.4175921E-01 5.4014136E-02 27 2.1699878E-01 8.5226103E-02 28 2.7087290E-01 1.1156710E-01 29 2.4217552E-01 9.7785618E-02 30 1.2997135E-01 -7.3527076E-03 31 3.6056883E-02 -1.7418649E-01 32 4.8434756E-03 -3.0083797E-01 33 8.3066689E-04 -3.1834162E-01 34 2.3320044E-04 -2.2456523E-01 35 1.1314027E-04 -9.6716256E-02 36 1.9817779E-05 -2.2180129E-02 37 2.2134790E-05 -3.4031175E-03 38 -5.8246817E-06 -7.4921276E-04 39 6.0719008E-06 -2.0245541E-04 40 -4.0814548E-06 -3.7937331E-06 41 2.5750949E-06 -1.4467124E-05 42 -1.4173853E-06 7.4681991E-06 43 5.9198927E-07 -3.1652911E-06 44 -1.3729472E-07 7.3920248E-07 *** Small-Component *** 45 5.8647794E-09 2.0536365E-09 46 -3.7829143E-09 -1.2998782E-09 47 1.3357285E-08 4.6261362E-09 48 5.2353707E-09 1.9611749E-09 49 2.6106428E-08 8.9836382E-09 50 4.0259481E-08 1.4427534E-08 51 7.9899608E-08 2.7683743E-08 52 1.5807159E-07 5.6096047E-08 53 2.8975593E-07 1.0108063E-07 54 5.7848656E-07 2.0431332E-07 55 1.0739364E-06 3.7604330E-07 56 2.1083639E-06 7.4284202E-07 57 3.9703153E-06 1.3929067E-06 58 7.7011829E-06 2.7103247E-06 59 1.4613004E-05 5.1324790E-06 60 2.8126308E-05 9.8960683E-06 61 5.3465378E-05 1.8798257E-05 62 1.0211800E-04 3.5954735E-05 63 1.9300105E-04 6.7987477E-05 64 3.6294488E-04 1.2812692E-04 65 6.7048961E-04 2.3730646E-04 66 1.2122660E-03 4.3120619E-04 67 2.1161529E-03 7.5864113E-04 68 3.5293923E-03 1.2826837E-03 69 5.4712124E-03 2.0293468E-03 70 7.5618280E-03 2.8798025E-03 71 8.9221871E-03 3.5026060E-03 72 8.5821197E-03 3.5333514E-03 73 5.9114703E-03 2.3862598E-03 74 2.4438115E-03 -1.3754752E-04 75 5.2216858E-04 -2.5208160E-03 76 5.4016929E-05 -3.3534657E-03 77 7.1344473E-06 -2.7330813E-03 78 1.5416231E-06 -1.4848702E-03 79 5.7669877E-07 -4.9252513E-04 80 7.7409882E-08 -8.6990172E-05 81 6.7079791E-08 -1.0279416E-05 82 -1.3687848E-08 -1.7427003E-06 83 1.0957599E-08 -3.6282457E-07 84 -5.6709726E-09 -5.1609515E-09 85 2.7521292E-09 -1.5419248E-08 86 -1.1677228E-09 6.1374056E-09 87 3.7561928E-10 -2.0060131E-09 88 -6.6664399E-11 3.6148961E-10 3D- -3.1803456E-01 ------------ *** Large-Component *** 1 1.4405524E-09 2 -1.2944376E-09 3 4.0786306E-09 4 4.6879342E-11 5 8.6004413E-09 6 9.6732781E-09 7 2.6878606E-08 8 5.4679064E-08 9 1.2361068E-07 10 3.1014194E-07 11 7.7502544E-07 12 2.2038264E-06 13 6.2979483E-06 14 1.9282539E-05 15 5.8843346E-05 16 1.8202054E-04 17 5.5382081E-04 18 1.6577854E-03 19 4.6734410E-03 20 1.1880680E-02 21 2.6872726E-02 22 5.6089615E-02 23 1.0411552E-01 24 1.5885595E-01 25 1.9908106E-01 26 2.1409342E-01 27 2.0432066E-01 28 1.7430964E-01 29 1.2973272E-01 30 7.8998104E-02 31 3.3902956E-02 32 7.6511254E-03 33 5.3684118E-04 34 9.3281017E-06 35 -1.7117019E-06 36 3.9119825E-07 *** Small-Component *** 37 7.2810412E-11 38 1.8703426E-10 39 -4.8554781E-11 40 1.1450494E-09 41 3.0422324E-10 42 4.5698776E-09 43 5.1641123E-09 44 2.1120169E-08 45 3.9804764E-08 46 1.1633573E-07 47 2.6643735E-07 48 7.0335657E-07 49 1.7167797E-06 50 4.3531085E-06 51 1.0637933E-05 52 2.5871172E-05 53 6.1092553E-05 54 1.4089616E-04 55 3.0467252E-04 56 5.9252998E-04 57 1.0235716E-03 58 1.6300509E-03 59 2.3074730E-03 60 2.6841615E-03 61 2.5641529E-03 62 2.1017622E-03 63 1.5287499E-03 64 9.9398015E-04 65 5.6380693E-04 66 2.6164496E-04 67 8.5571897E-05 68 1.4712105E-05 69 7.8457734E-07 70 7.3916627E-09 71 -1.1457043E-09 72 -1.0927727E-09 3D+ -3.1501300E-01 ------------ *** Large-Component *** 1 3.1585382E-10 2 -1.3663454E-10 3 1.5533893E-09 4 1.6775744E-09 5 8.8649012E-09 6 2.1151074E-08 7 7.0928285E-08 8 2.0248295E-07 9 6.2948165E-07 10 1.8739715E-06 11 5.7006272E-06 12 1.6997594E-05 13 5.0456196E-05 14 1.4662682E-04 15 4.1930770E-04 16 1.1709624E-03 17 3.1328305E-03 18 7.7206325E-03 19 1.7155028E-02 20 3.5046924E-02 21 6.6728848E-02 22 1.1148855E-01 23 1.5625566E-01 24 1.8675233E-01 25 1.9718705E-01 26 1.8852306E-01 27 1.6395578E-01 28 1.2746314E-01 29 8.4713380E-02 30 4.3646701E-02 31 1.4370720E-02 32 2.1753834E-03 33 9.0282622E-05 34 -8.1041588E-07 35 6.8451423E-07 36 -1.7843616E-07 *** Small-Component *** 37 8.0391573E-10 38 -1.8534931E-10 39 2.7375091E-09 40 2.7382542E-09 41 1.0858258E-08 42 2.1199596E-08 43 5.6501177E-08 44 1.2830706E-07 45 3.1568203E-07 46 7.4094333E-07 47 1.7726749E-06 48 4.1466200E-06 49 9.6401416E-06 50 2.1906849E-05 51 4.8933164E-05 52 1.0663911E-04 53 2.2248599E-04 54 4.2731274E-04 55 7.3964466E-04 56 1.1768178E-03 57 1.7447380E-03 58 2.2695660E-03 59 2.4762826E-03 60 2.3038811E-03 61 1.8936154E-03 62 1.4092631E-03 63 9.5403808E-04 64 5.7734249E-04 65 2.9868274E-04 66 1.1978942E-04 67 3.0701120E-05 68 3.6175999E-06 69 1.1686593E-07 70 -8.1491638E-10 71 5.3616420E-10 72 -1.0881934E-10 RADIAL MOMENTS Sym Orb

S+ 1 1.16666E+03 2.38885E+01 6.35058E-02 5.42402E-03 5.83584E-04 7.59194E-05 2 1.09672E+02 5.10197E+00 2.90975E-01 1.00028E-01 3.93375E-02 1.75271E-02 3 1.50807E+01 1.55200E+00 9.03155E-01 9.41168E-01 1.10258E+00 1.44371E+00 4 6.62136E-01 3.34211E-01 3.79384E+00 1.67749E+01 8.50557E+01 4.89396E+02 P- 1 3.51673E+01 5.01323E+00 2.57088E-01 8.13277E-02 3.06890E-02 1.35117E-02 2 4.51430E+00 1.41620E+00 9.65827E-01 1.10077E+00 1.44179E+00 2.15704E+00 P+ 1 3.35347E+01 4.93918E+00 2.59860E-01 8.29574E-02 3.15665E-02 1.40092E-02 2 4.31472E+00 1.40045E+00 9.74405E-01 1.12041E+00 1.48081E+00 2.23597E+00 D- 1 1.38511E+00 9.88044E-01 1.40694E+00 2.68527E+00 6.72758E+00 2.13110E+01 D+ 1 1.37167E+00 9.83199E-01 1.41473E+00 2.71667E+00 6.85006E+00 2.18400E+01 ***************************************************************************************** ***************************************************************************************** Mn [Ar]4s(2)3d(5) TW-Mod set18 (44s44p36d32f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 25.0 Atomic Mass = 55.0 Nuclear Radius = 9.146811E-05 Speed of Light = 137.0359955 S+ P- P+ D- D+ Number of Closed Shells 4 2 2 0 0 Open Shells 0 0 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.02380952 0.0 0.0 0.0 4.0 1.0 0.0 0.0 2 0.23809524 0.0 0.0 0.0 3.0 2.0 0.0 0.0 3 0.47619048 0.0 0.0 0.0 2.0 3.0 0.0 0.0 4 0.23809524 0.0 0.0 0.0 1.0 4.0 0.0 0.0 5 0.02380952 0.0 0.0 0.0 0.0 5.0 0.0 0.0 ENERGIES Total Energy = -1.15732191334716E+03 Mass Energy = -1.15731506763994E+03 Kinetic Energy = 2.33028021459759E+03 Potential Energy = -2.33028706030481E+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+ -2.4263915E+02 -2.9585783E+01 -3.9168223E+00 -2.5441949E-01 ------------ ------------ ------------ ------------ *** Large-Component *** 1 -5.0406056E-08 1.5418186E-08 -5.6941422E-09 -1.2599233E-09 2 8.3549542E-07 -2.5554501E-07 9.4316431E-08 2.0867850E-08 3 -1.9968540E-07 6.0883112E-08 -2.2513286E-08 -4.9819419E-09 4 1.8864420E-06 -5.7692113E-07 2.1298949E-07 4.7125781E-08 5 5.5908274E-07 -1.7202101E-07 6.3316636E-08 1.4006257E-08 6 3.6106407E-06 -1.1044484E-06 4.0788435E-07 9.0249898E-08 7 3.1456936E-06 -9.6614947E-07 3.5608888E-07 7.8780017E-08 8 7.9630445E-06 -2.4375395E-06 9.0051149E-07 1.9925299E-07 9 1.0564889E-05 -3.2466423E-06 1.1969508E-06 2.6482240E-07 10 2.0687786E-05 -6.3400794E-06 2.3428980E-06 5.1840867E-07 11 3.3134734E-05 -1.0193760E-05 3.7588957E-06 8.3167522E-07 12 6.1159135E-05 -1.8770337E-05 6.9377658E-06 1.5351287E-06 13 1.0749842E-04 -3.3115354E-05 1.2213757E-05 2.7024316E-06 14 1.9973790E-04 -6.1402191E-05 2.2698188E-05 5.0225578E-06 15 3.7012572E-04 -1.1419272E-04 4.2128850E-05 9.3217364E-06 16 7.0322576E-04 -2.1663391E-04 8.0092069E-05 1.7722906E-05 17 1.3454341E-03 -4.1608046E-04 1.5356672E-04 3.3980668E-05 18 2.6044275E-03 -8.0538030E-04 2.9784825E-04 6.5911725E-05 19 5.0636816E-03 -1.5747374E-03 5.8166776E-04 1.2872080E-04 20 9.8613705E-03 -3.0792991E-03 1.1399299E-03 2.5229381E-04 21 1.9101534E-02 -6.0375126E-03 2.2346425E-03 4.9464086E-04 22 3.6454958E-02 -1.1712120E-02 4.3497303E-03 9.6310727E-04 23 6.7488880E-02 -2.2403701E-02 8.3410512E-03 1.8476794E-03 24 1.1815038E-01 -4.1328185E-02 1.5503627E-02 3.4372137E-03 25 1.8765826E-01 -7.2154241E-02 2.7344156E-02 6.0710064E-03 26 2.5144514E-01 -1.1323312E-01 4.3834561E-02 9.7575117E-03 27 2.5034225E-01 -1.4493229E-01 5.7926643E-02 1.2950124E-02 28 1.5181084E-01 -1.0967272E-01 4.5981987E-02 1.0340363E-02 29 4.1898171E-02 5.1928571E-02 -2.4257028E-02 -5.5060258E-03 30 3.8924713E-03 3.2745497E-01 -1.7626626E-01 -4.1043330E-02 31 5.5651807E-04 4.6739296E-01 -3.5191996E-01 -8.5819400E-02 32 1.0655019E-05 2.6357630E-01 -2.6635339E-01 -6.6635516E-02 33 -2.8862685E-05 5.2754933E-02 1.2624476E-01 3.8850292E-02 34 -4.1306626E-05 4.9795178E-03 4.7251153E-01 1.4304715E-01 35 -8.2750015E-06 1.0303865E-03 4.7596512E-01 1.9303848E-01 36 -5.9204235E-06 3.9905012E-04 1.9604409E-01 1.6352494E-01 37 1.5305065E-06 -5.3932900E-05 2.5781180E-02 2.7505799E-02 38 -1.2586612E-06 7.9044697E-05 1.0617928E-03 -1.7933642E-01 39 8.2139958E-07 -5.2413255E-05 1.2297730E-04 -3.7102114E-01 40 -5.3809377E-07 3.6373900E-05 -3.4778385E-05 -4.0869602E-01 41 3.3008127E-07 -2.2758222E-05 3.1269685E-05 -2.0198983E-01 42 -1.7712955E-07 1.2225744E-05 -1.8954057E-05 -2.6472314E-02 43 7.2400679E-08 -4.9362696E-06 8.1800063E-06 -3.8296299E-04 44 -1.6331842E-08 1.0905832E-06 -1.8719802E-06 2.6212639E-05 *** Small-Component *** 45 -8.0562086E-07 2.4595580E-07 -9.0858773E-08 -2.0102856E-08 46 2.3997131E-06 -7.3223669E-07 2.7061581E-07 5.9875398E-08 47 1.2401122E-06 -3.8267957E-07 1.4018917E-07 3.1011337E-08 48 5.2581271E-06 -1.6014569E-06 5.9272748E-07 1.3114898E-07 49 6.2411418E-06 -1.9182846E-06 7.0492869E-07 1.5594910E-07 50 1.1741253E-05 -3.5754200E-06 1.3235136E-06 2.9284646E-07 51 1.6941290E-05 -5.2010988E-06 1.9130522E-06 4.2322721E-07 52 2.7174024E-05 -8.2799907E-06 3.0636188E-06 6.7786350E-07 53 4.0987597E-05 -1.2573735E-05 4.6278113E-06 1.0238323E-06 54 6.3289939E-05 -1.9298312E-05 7.1368225E-06 1.5790935E-06 55 9.6325536E-05 -2.9533559E-05 1.0875506E-05 2.4060698E-06 56 1.4731101E-04 -4.4949636E-05 1.6616064E-05 3.6764413E-06 57 2.2451519E-04 -6.8817801E-05 2.5352450E-05 5.6089852E-06 58 3.4237593E-04 -1.0455844E-04 3.8638972E-05 8.5491706E-06 59 5.2156713E-04 -1.5990699E-04 5.8932902E-05 1.3038556E-05 60 7.9395788E-04 -2.4281839E-04 8.9717874E-05 1.9850964E-05 61 1.2071359E-03 -3.7065839E-04 1.3666843E-04 3.0238103E-05 62 1.8311866E-03 -5.6197468E-04 2.0767149E-04 4.5951293E-05 63 2.7681149E-03 -8.5440972E-04 3.1530109E-04 6.9766943E-05 64 4.1572330E-03 -1.2882606E-03 4.7650835E-04 1.0545115E-04 65 6.1750415E-03 -1.9373040E-03 7.1641226E-04 1.5856114E-04 66 8.9929338E-03 -2.8681944E-03 1.0643476E-03 2.3564068E-04 67 1.2657994E-02 -4.1727435E-03 1.5522943E-03 3.4382360E-04 68 1.6798268E-02 -5.8369393E-03 2.1880378E-03 4.8505111E-04 69 2.0180662E-02 -7.7108829E-03 2.9201692E-03 6.4828538E-04 70 2.0418822E-02 -9.1409798E-03 3.5364991E-03 7.8715982E-04 71 1.5331670E-02 -8.8287015E-03 3.5269599E-03 7.8844187E-04 72 7.0044486E-03 -5.0398537E-03 2.1127747E-03 4.7511137E-04 73 1.4554218E-03 1.7834187E-03 -8.3175065E-04 -1.8875675E-04 74 1.0166275E-04 8.5060083E-03 -4.5751226E-03 -1.0652070E-03 75 1.0922686E-05 9.1428944E-03 -6.8795469E-03 -1.6775435E-03 76 1.4593369E-07 3.8806307E-03 -3.9196976E-03 -9.8061937E-04 77 -3.1532544E-07 5.8444908E-04 1.3970756E-03 4.2988756E-04 78 -3.4894193E-07 4.1507524E-05 3.9361165E-03 1.1915237E-03 79 -4.9163776E-08 6.4579393E-06 2.9835430E-03 1.2099472E-03 80 -2.9980046E-08 1.8844031E-06 9.2467375E-04 7.7123398E-04 81 6.8875934E-09 -1.9260864E-07 9.1503268E-05 9.7619372E-05 82 -4.3958393E-09 2.1188938E-07 2.8321111E-06 -4.7886431E-04 83 2.3675164E-09 -1.0584316E-07 2.4943061E-07 -7.4544873E-04 84 -1.2922111E-09 5.5333745E-08 -5.4170781E-08 -6.1786625E-04 85 6.7425220E-10 -2.6097026E-08 3.6581478E-08 -2.2977170E-04 86 -3.1304530E-10 1.0577148E-08 -1.6788127E-08 -2.2658733E-05 87 1.0991597E-10 -3.2277420E-09 5.5168424E-09 -2.4658503E-07 88 -2.0710177E-11 5.4075405E-10 -9.7041237E-10 1.2689701E-08 2P- 3P- -2.5196595E+01 -2.5552035E+00 ------------ ------------ *** Large-Component *** 1 -1.8001662E-08 6.4704679E-09 2 5.4870516E-08 -1.9724082E-08 3 2.0761853E-08 -7.4456796E-09 4 1.2816823E-07 -4.6086545E-08 5 1.2460169E-07 -4.4723584E-08 6 2.8334312E-07 -1.0190991E-07 7 3.6555937E-07 -1.3120854E-07 8 6.4588731E-07 -2.3237203E-07 9 9.3026387E-07 -3.3381780E-07 10 1.5097532E-06 -5.4338522E-07 11 2.2783909E-06 -8.1724087E-07 12 3.6026766E-06 -1.2974346E-06 13 5.5868356E-06 -2.0027367E-06 14 8.8678502E-06 -3.1962874E-06 15 1.4215530E-05 -5.0922640E-06 16 2.3387475E-05 -8.4386233E-06 17 4.0024673E-05 -1.4331531E-05 18 7.1848551E-05 -2.5949740E-05 19 1.3846920E-04 -4.9618580E-05 20 2.8535600E-04 -1.0312860E-04 21 6.3350426E-04 -2.2762760E-04 22 1.4780657E-03 -5.3501769E-04 23 3.5774356E-03 -1.2928685E-03 24 8.7010954E-03 -3.1709253E-03 25 2.0862047E-02 -7.6487880E-03 26 4.7834927E-02 -1.7846717E-02 27 1.0102503E-01 -3.8548580E-02 28 1.8392109E-01 -7.2481674E-02 29 2.7309012E-01 -1.1178570E-01 30 2.9751979E-01 -1.2754685E-01 31 1.9112066E-01 -4.3290994E-02 32 5.7603023E-02 1.5554581E-01 33 7.2567297E-03 3.3035102E-01 34 8.0537489E-04 3.5884853E-01 35 3.2593650E-04 2.2750046E-01 36 3.0454095E-06 7.2593874E-02 37 6.2179007E-05 1.0399559E-02 38 -3.6029332E-05 1.5938614E-03 39 2.5277661E-05 3.4587121E-04 40 -1.8127979E-05 7.1362375E-05 41 1.1460039E-05 -6.1154885E-06 42 -6.4477340E-06 4.6794874E-06 43 2.8184798E-06 -1.9022750E-06 44 -7.0149834E-07 4.4654526E-07 *** Small-Component *** 45 -6.2975209E-10 2.7658595E-10 46 4.3567450E-09 -1.7519946E-09 47 5.1194747E-09 -1.4325455E-09 48 1.2183131E-08 -5.0888038E-09 49 2.0061277E-08 -6.0981009E-09 50 3.2033095E-08 -1.3160711E-08 51 5.5831865E-08 -1.7689881E-08 52 8.4596066E-08 -3.3788387E-08 53 1.4840223E-07 -4.8567439E-08 54 2.3045193E-07 -8.9568634E-08 55 4.0797333E-07 -1.3722412E-07 56 6.6464439E-07 -2.5224124E-07 57 1.1998713E-06 -4.1284407E-07 58 2.0652401E-06 -7.6885768E-07 59 3.8297974E-06 -1.3408358E-06 60 6.9440712E-06 -2.5494540E-06 61 1.3238167E-05 -4.6907675E-06 62 2.5025835E-05 -9.1076336E-06 63 4.8780820E-05 -1.7418617E-05 64 9.4755602E-05 -3.4331031E-05 65 1.8677536E-04 -6.7057544E-05 66 3.6554736E-04 -1.3240021E-04 67 7.1262840E-04 -2.5750451E-04 68 1.3562852E-03 -4.9433157E-04 69 2.4990220E-03 -9.1621256E-04 70 4.3545042E-03 -1.6247137E-03 71 6.9438852E-03 -2.6498466E-03 72 9.5089853E-03 -3.7481529E-03 73 1.0596958E-02 -4.3389477E-03 74 8.6523176E-03 -3.7113414E-03 75 4.1580054E-03 -9.4236958E-04 76 9.3141676E-04 2.5430576E-03 77 8.2026271E-05 4.0428662E-03 78 2.9139836E-06 3.2879562E-03 79 -5.9538319E-07 1.5607071E-03 80 -1.9007615E-06 3.7296993E-04 81 -8.9172863E-07 4.0088959E-05 82 -9.8732516E-07 4.6704784E-06 83 -3.1216777E-07 7.7977912E-07 84 -5.4283878E-07 1.6327008E-07 85 3.8623568E-08 -9.6866967E-09 86 -4.2058631E-07 4.3119828E-08 87 1.8429562E-07 -1.8387224E-08 88 -2.4003684E-07 2.2705551E-08 2P+ 3P+ -2.4806392E+01 -2.5052367E+00 ------------ ------------ *** Large-Component *** 1 1.5556875E-09 5.5648420E-10 2 -2.0120084E-09 -7.1106211E-10 3 5.1908114E-09 1.8340651E-09 4 -1.8861508E-09 -6.1061022E-10 5 1.0620062E-08 3.6911706E-09 6 7.0169029E-09 2.7514904E-09 7 3.0666425E-08 1.0628999E-08 8 5.2005751E-08 1.9393922E-08 9 1.2975279E-07 4.5475371E-08 10 2.8120601E-07 1.0320486E-07 11 6.5493769E-07 2.3203016E-07 12 1.5200157E-06 5.5299069E-07 13 3.5763521E-06 1.2759564E-06 14 8.5271975E-06 3.0869559E-06 15 2.0412155E-05 7.3133624E-06 16 4.9356001E-05 1.7824142E-05 17 1.1946982E-04 4.2925101E-05 18 2.9034462E-04 1.0481070E-04 19 7.0323778E-04 2.5342171E-04 20 1.6943886E-03 6.1305224E-04 21 4.0238163E-03 1.4582501E-03 22 9.3460670E-03 3.4089287E-03 23 2.0980483E-02 7.7143300E-03 24 4.4884484E-02 1.6763218E-02 25 8.8831452E-02 3.3897067E-02 26 1.5552127E-01 6.1035203E-02 27 2.3109207E-01 9.3715501E-02 28 2.7450859E-01 1.1704713E-01 29 2.2485446E-01 8.6498209E-02 30 1.0692155E-01 -4.1564857E-02 31 2.5648711E-02 -2.1218535E-01 32 3.1324479E-03 -3.2180504E-01 33 6.8078443E-04 -3.0993385E-01 34 1.5816621E-04 -1.9023827E-01 35 8.9195952E-05 -6.5935264E-02 36 -7.9269345E-06 -1.1858505E-02 37 1.7805396E-05 -1.9719548E-03 38 -1.3200802E-05 -5.1746631E-04 39 8.4531075E-06 -1.2840880E-04 40 -6.0598721E-06 -4.9042890E-06 41 3.7700665E-06 -5.4025704E-06 42 -2.0411258E-06 2.6675261E-06 43 8.3939650E-07 -1.0881601E-06 44 -1.9255550E-07 2.5146862E-07 *** Small-Component *** 45 6.9356596E-09 2.4446768E-09 46 -4.6816054E-09 -1.4895610E-09 47 1.6254770E-08 5.3989987E-09 48 5.0682132E-09 2.6146543E-09 49 3.2318097E-08 1.0370593E-08 50 4.4688215E-08 1.7890375E-08 51 9.7225305E-08 3.2365022E-08 52 1.8032728E-07 6.8393028E-08 53 3.4631285E-07 1.1958755E-07 54 6.6855350E-07 2.4697584E-07 55 1.2704965E-06 4.4766018E-07 56 2.4523069E-06 8.9377764E-07 57 4.6717213E-06 1.6629058E-06 58 8.9841183E-06 3.2524337E-06 59 1.7142819E-05 6.1339887E-06 60 3.2845996E-05 1.1854827E-05 61 6.2588221E-05 2.2465484E-05 62 1.1920130E-04 4.2997023E-05 63 2.2535325E-04 8.1138389E-05 64 4.2253115E-04 1.5275651E-04 65 7.7889642E-04 2.8205136E-04 66 1.4015795E-03 5.1083741E-04 67 2.4337168E-03 8.9420860E-04 68 4.0224492E-03 1.5012626E-03 69 6.1444266E-03 2.3431777E-03 70 8.2963318E-03 3.2541447E-03 71 9.5022533E-03 3.8515739E-03 72 8.6980786E-03 3.7071191E-03 73 5.4891524E-03 2.1111134E-03 74 2.0105549E-03 -7.8040397E-04 75 3.7146406E-04 -3.0708220E-03 76 3.4933017E-05 -3.5872276E-03 77 5.8486129E-06 -2.6609255E-03 78 1.0443772E-06 -1.2579082E-03 79 4.5548155E-07 -3.3577720E-04 80 -3.1985097E-08 -4.6509266E-05 81 5.4430855E-08 -5.9564727E-06 82 -3.1179809E-08 -1.2036757E-06 83 1.5478943E-08 -2.3012463E-07 84 -8.5909397E-09 -6.7155064E-09 85 4.1522964E-09 -5.7746918E-09 86 -1.7524208E-09 2.2029417E-09 87 5.6565915E-10 -6.9610456E-10 88 -1.0291080E-10 1.2515139E-10 3D- -5.5133265E-01 ------------ *** Large-Component *** 1 2.0298143E-09 2 -1.8220580E-09 3 5.7423118E-09 4 7.8200551E-11 5 1.2097172E-08 6 1.3678026E-08 7 3.7801607E-08 8 7.7220532E-08 9 1.7392778E-07 10 4.3747317E-07 11 1.0903462E-06 12 3.1019582E-06 13 8.8436316E-06 14 2.7036887E-05 15 8.2260706E-05 16 2.5380090E-04 17 7.6998670E-04 18 2.2907860E-03 19 6.3701495E-03 20 1.5900062E-02 21 3.5526902E-02 22 7.3043689E-02 23 1.2996657E-01 24 1.8761329E-01 25 2.2338201E-01 26 2.2740633E-01 27 1.9835267E-01 28 1.4340038E-01 29 8.1112561E-02 30 3.1861159E-02 31 6.7129298E-03 32 4.9707185E-04 33 6.9917871E-06 34 1.3272446E-06 35 -7.5637257E-07 36 2.0940855E-07 *** Small-Component *** 37 1.0388153E-10 38 2.7489006E-10 39 -8.4131643E-11 40 1.6674381E-09 41 3.8449917E-10 42 6.5847128E-09 43 7.2102489E-09 44 3.0112283E-08 45 5.6029622E-08 46 1.6466914E-07 47 3.7509300E-07 48 9.9096405E-07 49 2.4114076E-06 50 6.1052701E-06 51 1.4872815E-05 52 3.6075441E-05 53 8.4939500E-05 54 1.9470328E-04 55 4.1530626E-04 56 7.9302033E-04 57 1.3532155E-03 58 2.1227703E-03 59 2.8804215E-03 60 3.1700760E-03 61 2.8771356E-03 62 2.2324343E-03 63 1.4840722E-03 64 8.1769773E-04 65 3.5248444E-04 66 1.0550675E-04 67 1.6931700E-05 68 9.4771163E-07 69 7.4549477E-09 70 -1.8490738E-09 71 -2.9984904E-10 72 -1.3432910E-09 3D+ -5.4690448E-01 ------------ *** Large-Component *** 1 4.3556689E-10 2 -1.2253200E-10 3 1.9989486E-09 4 2.8406200E-09 5 1.1612669E-08 6 3.1613103E-08 7 9.6932509E-08 8 2.9094936E-07 9 8.7640770E-07 10 2.6523410E-06 11 7.9744337E-06 12 2.3872730E-05 13 7.0447405E-05 14 2.0463370E-04 15 5.8305903E-04 16 1.6221874E-03 17 4.2923175E-03 18 1.0411176E-02 19 2.2792064E-02 20 4.6152090E-02 21 8.5809735E-02 22 1.3692099E-01 23 1.8244994E-01 24 2.0821219E-01 25 2.0871177E-01 26 1.8337941E-01 27 1.3743796E-01 28 8.4156442E-02 29 3.8744544E-02 30 1.1254386E-02 31 1.5234606E-03 32 6.8616536E-05 33 -1.6022750E-06 34 1.4432580E-06 35 -6.3804958E-07 36 1.5506039E-07 *** Small-Component *** 37 1.0760126E-09 38 -4.7933596E-11 39 3.3756069E-09 40 4.6921906E-09 41 1.3965672E-08 42 3.1732971E-08 43 7.6748011E-08 44 1.8412606E-07 45 4.3844892E-07 46 1.0475002E-06 47 2.4770442E-06 48 5.8201029E-06 49 1.3453219E-05 50 3.0564614E-05 51 6.8030609E-05 52 1.4771835E-04 53 3.0481429E-04 54 5.7620685E-04 55 9.8267146E-04 56 1.5497195E-03 57 2.2436711E-03 58 2.7873180E-03 59 2.8914136E-03 60 2.5686330E-03 61 2.0043000E-03 62 1.3708221E-03 63 7.9973980E-04 64 3.8118800E-04 65 1.3660652E-04 66 3.0888141E-05 67 3.2546777E-06 68 1.1411592E-07 69 -2.0794213E-09 70 1.4573467E-09 71 -5.0184298E-10 72 9.5049870E-11 RADIAL MOMENTS Sym Orb

S+ 1 1.27244E+03 2.49337E+01 6.08597E-02 4.98158E-03 5.13628E-04 6.40229E-05 2 1.21157E+02 5.35737E+00 2.77485E-01 9.09517E-02 3.40894E-02 1.44700E-02 3 1.71628E+01 1.65134E+00 8.50787E-01 8.33957E-01 9.16745E-01 1.12304E+00 4 9.38280E-01 3.85509E-01 3.31531E+00 1.27961E+01 5.66192E+01 2.84674E+02 P- 1 3.88988E+01 5.27077E+00 2.44412E-01 7.34661E-02 2.63294E-02 1.10054E-02 2 5.17594E+00 1.51648E+00 9.02375E-01 9.58632E-01 1.16634E+00 1.61485E+00 P+ 1 3.69329E+01 5.18607E+00 2.47276E-01 7.50655E-02 2.71471E-02 1.14455E-02 2 4.92736E+00 1.49835E+00 9.10889E-01 9.76760E-01 1.19972E+00 1.67726E+00 D- 1 1.80840E+00 1.14798E+00 1.16241E+00 1.75800E+00 3.37021E+00 7.97524E+00 D+ 1 1.79220E+00 1.14306E+00 1.16758E+00 1.77411E+00 3.41758E+00 8.12708E+00 ***************************************************************************************** ***************************************************************************************** Fe [Ar]4s(2)3d(6) TW-Mod set18 (44s44p36d32f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 26.0 Atomic Mass = 56.0 Nuclear Radius = 9.193537E-05 Speed of Light = 137.0359955 S+ P- P+ D- D+ Number of Closed Shells 4 2 2 0 0 Open Shells 0 0 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.07142857 0.0 0.0 0.0 4.0 2.0 0.0 0.0 2 0.38095238 0.0 0.0 0.0 3.0 3.0 0.0 0.0 3 0.42857143 0.0 0.0 0.0 2.0 4.0 0.0 0.0 4 0.11428571 0.0 0.0 0.0 1.0 5.0 0.0 0.0 5 0.00476190 0.0 0.0 0.0 0.0 6.0 0.0 0.0 ENERGIES Total Energy = -1.27139197954010E+03 Mass Energy = -1.27138373838024E+03 Kinetic Energy = 2.56129993853431E+03 Potential Energy = -2.56130817969418E+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+ -2.6383033E+02 -3.2475876E+01 -4.2696797E+00 -2.6371521E-01 ------------ ------------ ------------ ------------ *** Large-Component *** 1 -6.4208066E-08 1.9776616E-08 -7.3486464E-09 -1.5952236E-09 2 9.6925659E-07 -2.9848704E-07 1.1090693E-07 2.4078130E-08 3 -2.3752445E-07 7.2943649E-08 -2.7097601E-08 -5.8799470E-09 4 2.1794021E-06 -6.7111663E-07 2.4936454E-07 5.4134360E-08 5 6.3299500E-07 -1.9603695E-07 7.2875536E-08 1.5833536E-08 6 4.1552522E-06 -1.2799164E-06 4.7559588E-07 1.0324263E-07 7 3.5881014E-06 -1.1094129E-06 4.1237620E-07 8.9562162E-08 8 9.1136876E-06 -2.8095282E-06 1.0440787E-06 2.2664997E-07 9 1.2015155E-05 -3.7173873E-06 1.3819126E-06 3.0010685E-07 10 2.3518553E-05 -7.2595217E-06 2.6981860E-06 5.8574926E-07 11 3.7484512E-05 -1.1611505E-05 4.3171518E-06 9.3752397E-07 12 6.9040111E-05 -2.1344404E-05 7.9346343E-06 1.7225969E-06 13 1.2087729E-04 -3.7498943E-05 1.3944548E-05 3.0282468E-06 14 2.2400549E-04 -6.9376663E-05 2.5795604E-05 5.6003915E-06 15 4.1381103E-04 -1.2859252E-04 4.7828773E-05 1.0386820E-05 16 7.8429566E-04 -2.4345376E-04 9.0544666E-05 1.9658695E-05 17 1.4968273E-03 -4.6636244E-04 1.7351344E-04 3.7682360E-05 18 2.8911028E-03 -9.0113869E-04 3.3531093E-04 7.2806921E-05 19 5.6081106E-03 -1.7580234E-03 6.5456231E-04 1.4216415E-04 20 1.0894093E-02 -3.4315768E-03 1.2784685E-03 2.7764524E-04 21 2.1033402E-02 -6.7108341E-03 2.5038919E-03 5.4395889E-04 22 3.9956980E-02 -1.2980256E-02 4.8536823E-03 1.0545813E-03 23 7.3445060E-02 -2.4711555E-02 9.2790561E-03 2.0174615E-03 24 1.2711000E-01 -4.5273225E-02 1.7117764E-02 3.7245575E-03 25 1.9806469E-01 -7.8126055E-02 2.9915002E-02 6.5205171E-03 26 2.5674240E-01 -1.2005467E-01 4.6982389E-02 1.0267763E-02 27 2.4156078E-01 -1.4661751E-01 5.9500637E-02 1.3067545E-02 28 1.3361934E-01 -9.5247382E-02 4.0430258E-02 8.9284064E-03 29 3.1815051E-02 8.9863739E-02 -4.2490112E-02 -9.4857593E-03 30 2.6263054E-03 3.7117180E-01 -2.1193244E-01 -4.8795347E-02 31 3.7586247E-04 4.5558875E-01 -3.6792396E-01 -8.8675481E-02 32 2.4874368E-05 2.1831701E-01 -2.1362299E-01 -5.1965132E-02 33 -6.4427173E-05 3.6822307E-02 2.0230908E-01 5.8944332E-02 34 -9.7622790E-06 3.4429661E-03 5.0233924E-01 1.5339138E-01 35 -2.5701830E-05 1.0352865E-03 4.3527691E-01 1.8868706E-01 36 1.0048124E-05 1.4562193E-04 1.5212118E-01 1.4336497E-01 37 -9.4376384E-06 8.5425214E-05 1.6476360E-02 -9.2822152E-04 38 6.7996684E-06 -3.6900226E-05 5.9199536E-04 -2.0279435E-01 39 -4.8608673E-06 3.0946652E-05 1.7738283E-04 -3.7934311E-01 40 3.2949922E-06 -2.1090094E-05 -1.0032781E-04 -3.9097838E-01 41 -2.0525389E-06 1.3343990E-05 7.4174599E-05 -1.7780944E-01 42 1.0986001E-06 -7.2119886E-06 -4.3215146E-05 -2.0380817E-02 43 -4.4268806E-07 2.9260884E-06 1.8365117E-05 -3.1731101E-04 44 9.7718617E-08 -6.4817049E-07 -4.1659404E-06 3.7905294E-05 *** Small-Component *** 45 -8.9645564E-07 2.7559435E-07 -1.0238298E-07 -2.2225428E-08 46 2.6237774E-06 -8.0621523E-07 2.9949510E-07 6.5011274E-08 47 1.4166010E-06 -4.3953063E-07 1.6341569E-07 3.5508728E-08 48 5.8016650E-06 -1.7797902E-06 6.6106743E-07 1.4347298E-07 49 6.9735092E-06 -2.1565428E-06 8.0156499E-07 1.7411250E-07 50 1.3028435E-05 -3.9962738E-06 1.4843211E-06 3.2214058E-07 51 1.8856395E-05 -5.8255240E-06 2.1651026E-06 4.7024549E-07 52 3.0191732E-05 -9.2658945E-06 3.4417649E-06 7.4700200E-07 53 4.5558749E-05 -1.4065581E-05 5.2272880E-06 1.1352489E-06 54 7.0301104E-05 -2.1589305E-05 8.0196921E-06 1.7407024E-06 55 1.0697173E-04 -3.3010767E-05 1.2267566E-05 2.6640873E-06 56 1.6351829E-04 -5.0248803E-05 1.8666873E-05 4.0519306E-06 57 2.4911553E-04 -7.6860801E-05 2.8563020E-05 6.2026225E-06 58 3.7972080E-04 -1.1678316E-04 4.3387330E-05 9.4183395E-06 59 5.7816858E-04 -1.7844638E-04 6.6317722E-05 1.4400892E-05 60 8.7964379E-04 -2.7094052E-04 1.0067684E-04 2.1855626E-05 61 1.3365171E-03 -4.1321494E-04 1.5359985E-04 3.3354223E-05 62 2.0257881E-03 -6.2627654E-04 2.3281381E-04 5.0544855E-05 63 3.0587748E-03 -9.5111255E-04 3.5378982E-04 7.6830605E-05 64 4.5861865E-03 -1.4327816E-03 5.3328742E-04 1.1579952E-04 65 6.7946707E-03 -2.1505306E-03 8.0163874E-04 1.7413196E-04 66 9.8545296E-03 -3.1762005E-03 1.1865949E-03 2.5778655E-04 67 1.3776605E-02 -4.6005826E-03 1.7260075E-03 3.7522939E-04 68 1.8078139E-02 -6.3929678E-03 2.4152322E-03 5.2546272E-04 69 2.1310040E-02 -8.3490477E-03 3.1945406E-03 6.9624277E-04 70 2.0860849E-02 -9.6929374E-03 3.7907729E-03 8.2838595E-04 71 1.4802577E-02 -8.9336730E-03 3.6236881E-03 7.9578598E-04 72 6.1686361E-03 -4.3803191E-03 1.8593522E-03 4.1061064E-04 73 1.1057731E-03 3.0924931E-03 -1.4602115E-03 -3.2592971E-04 74 6.8586949E-05 9.6432417E-03 -5.5015304E-03 -1.2665453E-03 75 7.3829038E-06 8.9130573E-03 -7.1929754E-03 -1.7335132E-03 76 3.5453794E-07 3.2145352E-03 -3.1441201E-03 -7.6485310E-04 77 -7.0877718E-07 4.0797972E-04 2.2392222E-03 6.5234454E-04 78 -8.6645480E-08 2.8687420E-05 4.1846691E-03 1.2777025E-03 79 -1.5771768E-07 6.4986950E-06 2.7285265E-03 1.1826775E-03 80 4.4729401E-08 6.8171180E-07 7.1751004E-04 6.7615574E-04 81 -3.1518173E-08 3.0716596E-07 5.8480138E-05 -3.2853104E-06 82 1.6705754E-08 -1.0139288E-07 1.5777791E-06 -5.4150233E-04 83 -8.7263006E-09 6.4189396E-08 3.5856488E-07 -7.6216947E-04 84 4.2655472E-09 -3.3242067E-08 -1.5312001E-07 -5.9108094E-04 85 -1.8762653E-09 1.6037766E-08 8.5286091E-08 -2.0226557E-04 86 6.8290652E-10 -6.6526834E-09 -3.7504712E-08 -1.7444769E-05 87 -1.7340899E-10 2.0921722E-09 1.2054540E-08 -2.0433302E-07 88 1.9904381E-11 -3.6489865E-10 -2.0747208E-09 1.8365388E-08 2P- 3P- -2.7849000E+01 -2.8155700E+00 ------------ ------------ *** Large-Component *** 1 -2.0990072E-08 -7.6249051E-09 2 6.2893901E-08 2.2848301E-08 3 2.5897158E-08 9.3942191E-09 4 1.4807665E-07 5.3804872E-08 5 1.4807713E-07 5.3741940E-08 6 3.2982192E-07 1.1986309E-07 7 4.3041245E-07 1.5620783E-07 8 7.5442308E-07 2.7422141E-07 9 1.0916267E-06 3.9612015E-07 10 1.7653317E-06 6.4184242E-07 11 2.6697346E-06 9.6851306E-07 12 4.2129862E-06 1.5323787E-06 13 6.5423719E-06 2.3725175E-06 14 1.0368272E-05 3.7734375E-06 15 1.6643941E-05 6.0332741E-06 16 2.7338396E-05 9.9573733E-06 17 4.6856286E-05 1.6982847E-05 18 8.3942704E-05 3.0600870E-05 19 1.6194654E-04 5.8746045E-05 20 3.3285226E-04 1.2145382E-04 21 7.3873755E-04 2.6866671E-04 22 1.7175038E-03 6.2812953E-04 23 4.1464082E-03 1.5168167E-03 24 1.0029830E-02 3.6973936E-03 25 2.3904480E-02 8.8821961E-03 26 5.4244085E-02 2.0525962E-02 27 1.1259368E-01 4.3675914E-02 28 1.9948201E-01 7.9984265E-02 29 2.8517356E-01 1.1931732E-01 30 2.8898591E-01 1.2390258E-01 31 1.6534949E-01 1.3313062E-02 32 4.2913332E-02 -1.9544874E-01 33 4.8387733E-03 -3.4916900E-01 34 6.9840951E-04 -3.4335458E-01 35 2.7467860E-04 -1.9501877E-01 36 1.6633083E-05 -5.4449685E-02 37 4.6442909E-05 -7.0331461E-03 38 -2.5504876E-05 -1.2319737E-03 39 1.7888266E-05 -2.4570260E-04 40 -1.2897933E-05 -5.7951774E-05 41 8.1564295E-06 8.9582220E-06 42 -4.5818424E-06 -5.7694642E-06 43 1.9953064E-06 2.4219364E-06 44 -4.9452960E-07 -5.6568995E-07 *** Small-Component *** 45 -7.6347731E-10 -3.1617928E-10 46 5.1396918E-09 2.0109043E-09 47 6.4637149E-09 2.0329326E-09 48 1.4332067E-08 5.7552258E-09 49 2.5021544E-08 8.2294592E-09 50 3.7833262E-08 1.5017467E-08 51 6.9054196E-08 2.3247979E-08 52 1.0023578E-07 3.9029820E-08 53 1.8197598E-07 6.2422612E-08 54 2.7332239E-07 1.0451132E-07 55 4.9557920E-07 1.7278113E-07 56 7.8734855E-07 2.9640060E-07 57 1.4431013E-06 5.1012693E-07 58 2.4395435E-06 9.0701790E-07 59 4.5623650E-06 1.6303835E-06 60 8.1721124E-06 3.0113852E-06 61 1.5641633E-05 5.6329587E-06 62 2.9338228E-05 1.0751400E-05 63 5.7262671E-05 2.0729429E-05 64 1.1066216E-04 4.0452654E-05 65 2.1803389E-04 7.9262331E-05 66 4.2491101E-04 1.5547346E-04 67 8.2619557E-04 3.0221578E-04 68 1.5635637E-03 5.7645057E-04 69 2.8636682E-03 1.0640497E-03 70 4.9380878E-03 1.8686915E-03 71 7.7391962E-03 3.0024382E-03 72 1.0313354E-02 4.1361988E-03 73 1.1065202E-02 4.6312812E-03 74 8.4022984E-03 3.6050796E-03 75 3.5942390E-03 2.8817359E-04 76 6.9046665E-04 -3.1952348E-03 77 5.1925532E-05 -4.2732044E-03 78 1.6089075E-06 -3.1460648E-03 79 -1.1549064E-06 -1.3379362E-03 80 -1.9703108E-06 -2.7980687E-04 81 -1.0353706E-06 -2.7151318E-05 82 -1.0212462E-06 -3.6339055E-06 83 -3.5512608E-07 -5.6542784E-07 84 -5.7177169E-07 -1.4451892E-07 85 3.6341135E-08 1.3407767E-08 86 -4.4914464E-07 -4.6321600E-08 87 1.9703435E-07 1.9713039E-08 88 -2.5743701E-07 -2.4005045E-08 2P+ 3P+ -2.7382607E+01 -2.7549445E+00 ------------ ------------ *** Large-Component *** 1 1.8812680E-09 -6.7928133E-10 2 -2.4514075E-09 8.7194209E-10 3 6.3104671E-09 -2.2438704E-09 4 -2.4164676E-09 7.7534750E-10 5 1.2967912E-08 -4.5193182E-09 6 7.8932108E-09 -3.2141999E-09 7 3.7228532E-08 -1.2927179E-08 8 6.0339965E-08 -2.2977803E-08 9 1.5555099E-07 -5.4739832E-08 10 3.2783396E-07 -1.2229972E-07 11 7.7657727E-07 -2.7694206E-07 12 1.7729271E-06 -6.5400834E-07 13 4.2074762E-06 -1.5137235E-06 14 9.9375448E-06 -3.6425606E-06 15 2.3886205E-05 -8.6393286E-06 16 5.7440037E-05 -2.0987121E-05 17 1.3926201E-04 -5.0545404E-05 18 3.3723763E-04 -1.2312832E-04 19 8.1665888E-04 -2.9744165E-04 20 1.9608960E-03 -7.1764556E-04 21 4.6454346E-03 -1.7027203E-03 22 1.0735769E-02 -3.9640130E-03 23 2.3968056E-02 -8.9277437E-03 24 5.0785699E-02 -1.9245265E-02 25 9.8970421E-02 -3.8371344E-02 26 1.6923269E-01 -6.7576011E-02 27 2.4384067E-01 -1.0093451E-01 28 2.7430123E-01 -1.1896664E-01 29 2.0527424E-01 -6.9762914E-02 30 8.6576964E-02 7.6246012E-02 31 1.8071384E-02 2.4292626E-01 32 2.1849816E-03 3.2993067E-01 33 5.8799960E-04 2.9103388E-01 34 1.4530737E-04 1.6177348E-01 35 7.9625053E-05 4.9732528E-02 36 -5.6591027E-06 8.1591860E-03 37 1.4971181E-05 1.4702634E-03 38 -1.1066058E-05 4.0427932E-04 39 7.1377842E-06 8.4253643E-05 40 -5.0909902E-06 9.8101896E-06 41 3.1783935E-06 -6.9253511E-07 42 -1.7238385E-06 5.9684228E-07 43 7.0988595E-07 -2.6331957E-07 44 -1.6284776E-07 6.2768970E-08 *** Small-Component *** 45 8.1665296E-09 -2.8932314E-09 46 -5.7861634E-09 1.8081492E-09 47 1.9710797E-08 -6.4855940E-09 48 4.5339790E-09 -2.8530191E-09 49 3.9820462E-08 -1.2570642E-08 50 4.8888256E-08 -2.0538866E-08 51 1.1773540E-07 -3.8843310E-08 52 2.0379782E-07 -7.9470301E-08 53 4.1173993E-07 -1.4213378E-07 54 7.6673291E-07 -2.8866762E-07 55 1.4944422E-06 -5.2918195E-07 56 2.8324595E-06 -1.0476448E-06 57 5.4638390E-06 -1.9600037E-06 58 1.0410671E-05 -3.8168973E-06 59 1.9985215E-05 -7.2171520E-06 60 3.8105468E-05 -1.3914658E-05 61 7.2801575E-05 -2.6393715E-05 62 1.3822974E-04 -5.0427075E-05 63 2.6142262E-04 -9.5122270E-05 64 4.8864002E-04 -1.7867727E-04 65 8.9884511E-04 -3.2917030E-04 66 1.6096090E-03 -5.9383664E-04 67 2.7800187E-03 -1.0346925E-03 68 4.5512807E-03 -1.7234306E-03 69 6.8460145E-03 -2.6524309E-03 70 9.0282487E-03 -3.6028986E-03 71 1.0027208E-02 -4.1483882E-03 72 8.6923470E-03 -3.7681920E-03 73 5.0116103E-03 -1.7030364E-03 74 1.6281117E-03 1.4321151E-03 75 2.6174004E-04 3.5158020E-03 76 2.4365286E-05 3.6778505E-03 77 5.0522780E-06 2.4986820E-03 78 9.5904299E-07 1.0696991E-03 79 4.0694885E-07 2.5326540E-04 80 -2.3234726E-08 3.2000792E-05 81 4.5970601E-08 4.4408909E-06 82 -2.6281479E-08 9.4053360E-07 83 1.3166097E-08 1.5089876E-07 84 -7.2808971E-09 1.3569159E-08 85 3.5398569E-09 -7.5679744E-10 86 -1.5011439E-09 4.9987260E-10 87 4.8655905E-10 -1.7077314E-10 88 -8.8772002E-11 3.1613202E-11 3D- -5.9745522E-01 ------------ *** Large-Component *** 1 2.5973970E-09 2 -2.3504836E-09 3 7.3967505E-09 4 -4.2782193E-11 5 1.5731038E-08 6 1.6920638E-08 7 4.9285689E-08 8 9.6724771E-08 9 2.2551548E-07 10 5.5203035E-07 11 1.4024179E-06 12 3.9315984E-06 13 1.1291984E-05 14 3.4259947E-05 15 1.0431461E-04 16 3.2033425E-04 17 9.7009757E-04 18 2.8637175E-03 19 7.8542093E-03 20 1.9264332E-02 21 4.2559726E-02 22 8.5640117E-02 23 1.4561926E-01 24 1.9981456E-01 25 2.2752307E-01 26 2.2217914E-01 27 1.8560998E-01 28 1.2789730E-01 29 6.8148830E-02 30 2.4507907E-02 31 4.5002652E-03 32 2.7718244E-04 33 1.4646796E-06 34 2.1640264E-06 35 -1.1477850E-06 36 3.1551435E-07 *** Small-Component *** 37 1.7660623E-10 38 2.1265827E-10 39 2.0139671E-10 40 1.6287725E-09 41 1.3192965E-09 42 7.2850914E-09 43 1.0996115E-08 44 3.6227034E-08 45 7.5194122E-08 46 2.0588533E-07 47 4.8572754E-07 48 1.2544194E-06 49 3.0825610E-06 50 7.7359604E-06 51 1.8863942E-05 52 4.5533088E-05 53 1.0701821E-04 54 2.4340944E-04 55 5.1208896E-04 56 9.6084566E-04 57 1.6211048E-03 58 2.4888577E-03 59 3.2273464E-03 60 3.3762325E-03 61 2.9304483E-03 62 2.1810929E-03 63 1.3887101E-03 64 7.2928004E-04 65 2.9613786E-04 66 8.1148722E-05 67 1.1345500E-05 68 5.2434184E-07 69 -7.3581387E-10 70 -1.0392860E-09 71 -6.1761947E-10 72 -1.3277403E-09 3D+ -5.9146905E-01 ------------ *** Large-Component *** 1 5.5005197E-10 2 -1.0036863E-10 3 2.4006781E-09 4 4.0172288E-09 5 1.4103651E-08 6 4.1820064E-08 7 1.2114356E-07 8 3.7554240E-07 9 1.1081070E-06 10 3.3880814E-06 11 1.0104047E-05 12 3.0305486E-05 13 8.9016914E-05 14 2.5829776E-04 15 7.3353327E-04 16 2.0311579E-03 17 5.3123276E-03 18 1.2684966E-02 19 2.7409086E-02 20 5.4864320E-02 21 9.8987156E-02 22 1.5087315E-01 23 1.9215973E-01 24 2.1072253E-01 25 2.0338135E-01 26 1.7180739E-01 27 1.2334122E-01 28 7.1716579E-02 29 3.0710317E-02 30 7.9959120E-03 31 9.2349152E-04 32 3.5847198E-05 33 -1.2105723E-06 34 8.7140768E-07 35 -3.5449370E-07 36 8.3470963E-08 *** Small-Component *** 37 1.3243282E-09 38 1.1502749E-10 39 3.9032510E-09 40 6.6673936E-09 41 1.6690605E-08 42 4.1964766E-08 43 9.5398975E-08 44 2.3727593E-07 45 5.5310723E-07 46 1.3364841E-06 47 3.1352765E-06 48 7.3837021E-06 49 1.6991592E-05 50 3.8569338E-05 51 8.5573282E-05 52 1.8494410E-04 53 3.7723153E-04 54 7.0203029E-04 55 1.1817240E-03 56 1.8422889E-03 57 2.5882660E-03 58 3.0713761E-03 59 3.0453103E-03 60 2.5996133E-03 61 1.9531169E-03 62 1.2843201E-03 63 7.1771316E-04 64 3.2484187E-04 65 1.0827936E-04 66 2.1945154E-05 67 1.9729171E-06 68 5.9622142E-08 69 -1.5729753E-09 70 8.8158078E-10 71 -2.7974826E-10 72 5.1457004E-11 RADIAL MOMENTS Sym Orb

S+ 1 1.38356E+03 2.59836E+01 5.84171E-02 4.58995E-03 4.54250E-04 5.43415E-05 2 1.33309E+02 5.61394E+00 2.65166E-01 8.30465E-02 2.97318E-02 1.20514E-02 3 1.91245E+01 1.73858E+00 8.09975E-01 7.56181E-01 7.91897E-01 9.24446E-01 4 1.00824E+00 3.99269E-01 3.20462E+00 1.19822E+01 5.14731E+01 2.51728E+02 P- 1 4.28521E+01 5.52970E+00 2.32896E-01 6.66808E-02 2.27567E-02 9.05686E-03 2 5.79428E+00 1.60280E+00 8.55265E-01 8.61633E-01 9.94453E-01 1.30658E+00 P+ 1 4.05022E+01 5.43332E+00 2.35853E-01 6.82537E-02 2.35224E-02 9.44925E-03 2 5.49045E+00 1.58184E+00 8.64080E-01 8.79441E-01 1.02559E+00 1.36185E+00 D- 1 2.06495E+00 1.22717E+00 1.08822E+00 1.54392E+00 2.78439E+00 6.21709E+00 D+ 1 2.04396E+00 1.22115E+00 1.09386E+00 1.56052E+00 2.83073E+00 6.35828E+00 ***************************************************************************************** ***************************************************************************************** Co [Ar]4s(2)3d(7) TW-Mod set18 (44s44p36d32f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 27.0 Atomic Mass = 59.0 Nuclear Radius = 9.330459E-05 Speed of Light = 137.0359955 S+ P- P+ D- D+ Number of Closed Shells 4 2 2 0 0 Open Shells 0 0 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.16666667 0.0 0.0 0.0 4.0 3.0 0.0 0.0 2 0.50000000 0.0 0.0 0.0 3.0 4.0 0.0 0.0 3 0.30000000 0.0 0.0 0.0 2.0 5.0 0.0 0.0 4 0.03333333 0.0 0.0 0.0 1.0 6.0 0.0 0.0 ENERGIES Total Energy = -1.39200182277187E+03 Mass Energy = -1.39199176868338E+03 Kinetic Energy = 2.80578916254910E+03 Potential Energy = -2.80579921663759E+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+ -2.8593218E+02 -3.5495174E+01 -4.6337971E+00 -2.7273126E-01 ------------ ------------ ------------ ------------ *** Large-Component *** 1 -9.3802688E-08 2.9083058E-08 -1.0865547E-08 -2.3162379E-09 2 1.1247272E-06 -3.4860366E-07 1.3027578E-07 2.7772133E-08 3 -2.8860705E-07 8.9285933E-08 -3.3303147E-08 -7.0979317E-09 4 2.5059970E-06 -7.7677381E-07 2.9021877E-07 6.1866795E-08 5 7.1030425E-07 -2.2114863E-07 8.2927057E-08 1.7686447E-08 6 4.7582648E-06 -1.4755558E-06 5.5118544E-07 1.1749264E-07 7 4.0728976E-06 -1.2666891E-06 4.7428856E-07 1.0113884E-07 8 1.0383299E-05 -3.2230587E-06 1.2038545E-06 2.5660569E-07 9 1.3605250E-05 -4.2346460E-06 1.5854183E-06 3.3808825E-07 10 2.6625101E-05 -8.2765421E-06 3.0915717E-06 6.5895470E-07 11 4.2233255E-05 -1.3162779E-05 4.9285591E-06 1.0510496E-06 12 7.7630074E-05 -2.4173255E-05 9.0310668E-06 1.9249301E-06 13 1.3539406E-04 -4.2266754E-05 1.5828340E-05 3.3755878E-06 14 2.5026615E-04 -7.8079707E-05 2.9177992E-05 6.2193601E-06 15 4.6089781E-04 -1.4415622E-04 5.3992761E-05 1.1514745E-05 16 8.7142184E-04 -2.7252949E-04 1.0188085E-04 2.1717416E-05 17 1.6589571E-03 -5.2039489E-04 1.9495810E-04 4.1578421E-05 18 3.1971821E-03 -1.0043159E-03 3.7568782E-04 8.0091075E-05 19 6.1872378E-03 -1.9539099E-03 7.3250766E-04 1.5623248E-04 20 1.1988207E-02 -3.8087283E-03 1.4268438E-03 3.0424317E-04 21 2.3068139E-02 -7.4255144E-03 2.7899105E-03 5.9520504E-04 22 4.3614298E-02 -1.4324923E-02 5.3885129E-03 1.1495964E-03 23 7.9576176E-02 -2.7127644E-02 1.0262970E-02 2.1914401E-03 24 1.3609602E-01 -4.9365586E-02 1.8797029E-02 4.0164636E-03 25 2.0789043E-01 -8.4124404E-02 3.2516286E-02 6.9623224E-03 26 2.6035494E-01 -1.2644978E-01 4.9987297E-02 1.0732342E-02 27 2.3105740E-01 -1.4657750E-01 6.0339903E-02 1.3026000E-02 28 1.1625839E-01 -7.8183778E-02 3.3490450E-02 7.2659148E-03 29 2.3769801E-02 1.3008283E-01 -6.3006508E-02 -1.3857566E-02 30 1.8483076E-03 4.0849656E-01 -2.4741521E-01 -5.6351718E-02 31 2.2318934E-04 4.3401168E-01 -3.7294289E-01 -8.8776659E-02 32 4.4794181E-05 1.7742292E-01 -1.5377086E-01 -3.5853958E-02 33 -9.2363051E-05 2.5663240E-02 2.7087146E-01 7.6692975E-02 34 1.6315578E-05 2.4629849E-03 5.1794474E-01 1.6048160E-01 35 -3.9533307E-05 1.0317117E-03 3.9062547E-01 1.8185396E-01 36 2.2527044E-05 -4.9672021E-05 1.1652623E-01 1.2325208E-01 37 -1.8018874E-05 1.9363422E-04 1.0513765E-02 -2.6670198E-02 38 1.3059663E-05 -1.2546138E-04 3.5848599E-04 -2.2281412E-01 39 -9.2658006E-06 9.4275824E-05 1.7920932E-04 -3.8470082E-01 40 6.2650823E-06 -6.4594210E-05 -1.1664785E-04 -3.7294149E-01 41 -3.9040483E-06 4.0629202E-05 8.3581520E-05 -1.5677455E-01 42 2.0942003E-06 -2.1883076E-05 -4.7973620E-05 -1.5766478E-02 43 -8.4443701E-07 8.8502022E-06 2.0126503E-05 -2.7681594E-04 44 1.8587607E-07 -1.9563685E-06 -4.5430811E-06 4.3075254E-05 *** Small-Component *** 45 -9.9186448E-07 3.0702078E-07 -1.1461298E-07 -2.4426446E-08 46 2.7491935E-06 -8.5068291E-07 3.1738467E-07 6.7631953E-08 47 1.6917123E-06 -5.2640119E-07 1.9805511E-07 4.2289319E-08 48 6.2638861E-06 -1.9363567E-06 7.2136943E-07 1.5366204E-07 49 7.8279664E-06 -2.4316821E-06 9.1258458E-07 1.9473909E-07 50 1.4329223E-05 -4.4294742E-06 1.6500468E-06 3.5147843E-07 51 2.0949361E-05 -6.5040853E-06 2.4387880E-06 5.2030998E-07 52 3.3380848E-05 -1.0322407E-05 3.8471535E-06 8.1958597E-07 53 5.0477286E-05 -1.5665639E-05 5.8703073E-06 1.2522233E-06 54 7.7786396E-05 -2.4064082E-05 8.9734737E-06 1.9119301E-06 55 1.1837788E-04 -3.6730330E-05 1.3756975E-05 2.9342113E-06 56 1.8084700E-04 -5.5973381E-05 2.0882245E-05 4.4497652E-06 57 2.7541909E-04 -8.5458127E-05 3.1995561E-05 6.8236597E-06 58 4.1961603E-04 -1.2996494E-04 4.8506969E-05 1.0337267E-05 59 6.3858288E-04 -1.9825042E-04 7.4207743E-05 1.5825150E-05 60 9.7102460E-04 -3.0119284E-04 1.1246469E-04 2.3969378E-05 61 1.4743118E-03 -4.5862455E-04 1.7166983E-04 3.6608373E-05 62 2.2327645E-03 -6.9525458E-04 2.5978286E-04 5.5373226E-05 63 3.3672215E-03 -1.0540818E-03 3.9478421E-04 8.4191550E-05 64 5.0400585E-03 -1.5871778E-03 5.9395289E-04 1.2662928E-04 65 7.4470301E-03 -2.3764961E-03 8.9201354E-04 1.9028058E-04 66 1.0754548E-02 -3.5025552E-03 1.3162124E-03 2.8076701E-04 67 1.4928935E-02 -5.0483046E-03 1.9081221E-03 4.0739185E-04 68 1.9363388E-02 -6.9697777E-03 2.6515632E-03 5.6651030E-04 69 2.2378830E-02 -8.9902287E-03 3.4721993E-03 7.4338596E-04 70 2.1167060E-02 -1.0210873E-02 4.0336651E-03 8.6595706E-04 71 1.4167630E-02 -8.9338887E-03 3.6758776E-03 7.9348827E-04 72 5.3703586E-03 -3.5998352E-03 1.5423957E-03 3.3464094E-04 73 8.2661915E-04 4.4807296E-03 -2.1674577E-03 -4.7662974E-04 74 4.8255919E-05 1.0614719E-02 -6.4233593E-03 -1.4628438E-03 75 4.3901801E-06 8.4919438E-03 -7.2917053E-03 -1.7356416E-03 76 6.4759214E-07 2.6126057E-03 -2.2636919E-03 -5.2787191E-04 77 -1.0176855E-06 2.8437681E-04 2.9983393E-03 8.4884109E-04 78 1.3002213E-07 2.0507630E-05 4.3147494E-03 1.3367758E-03 79 -2.4365479E-07 6.4850693E-06 2.4486565E-03 1.1398516E-03 80 1.0287988E-07 -2.4578533E-07 5.4962560E-04 5.8129961E-04 81 -6.1348140E-08 6.9564300E-07 3.7316909E-05 -9.4637067E-05 82 3.2897111E-08 -3.4098944E-07 9.5549335E-07 -5.9495960E-04 83 -1.7123760E-08 1.9356114E-07 3.6133473E-07 -7.7293445E-04 84 8.3707752E-09 -1.0041651E-07 -1.7718395E-07 -5.6381301E-04 85 -3.6943555E-09 4.7940489E-08 9.5592039E-08 -1.7833745E-04 86 1.3628928E-09 -1.9677680E-08 -4.1341974E-08 -1.3495282E-05 87 -3.6947915E-10 6.1081496E-09 1.3083011E-08 -1.7820731E-07 88 5.4846855E-11 -1.0493791E-09 -2.2320236E-09 2.0861429E-08 2P- 3P- -3.0627894E+01 -3.0855104E+00 ------------ ------------ *** Large-Component *** 1 -2.4027626E-08 8.8089809E-09 2 6.8203400E-08 -2.5005270E-08 3 3.5517031E-08 -1.3016150E-08 4 1.6495635E-07 -6.0481596E-08 5 1.7937092E-07 -6.5742784E-08 6 3.7653442E-07 -1.3806333E-07 7 5.0816293E-07 -1.8625117E-07 8 8.7141971E-07 -3.1953815E-07 9 1.2773404E-06 -4.6815431E-07 10 2.0483256E-06 -7.5115219E-07 11 3.1127318E-06 -1.1407771E-06 12 4.8957339E-06 -1.7955737E-06 13 7.6161600E-06 -2.7910650E-06 14 1.2053855E-05 -4.4219032E-06 15 1.9362785E-05 -7.0958406E-06 16 3.1785472E-05 -1.1665015E-05 17 5.4487384E-05 -1.9973194E-05 18 9.7557058E-05 -3.5827840E-05 19 1.8811851E-04 -6.9022315E-05 20 3.8615567E-04 -1.4200174E-04 21 8.5566756E-04 -3.1467838E-04 22 1.9842761E-03 -7.3198989E-04 23 4.7739732E-03 -1.7658598E-03 24 1.1491391E-02 -4.2787030E-03 25 2.7207312E-02 -1.0234230E-02 26 6.1094494E-02 -2.3414727E-02 27 1.2450038E-01 -4.9035241E-02 28 2.1466829E-01 -8.7453417E-02 29 2.9467404E-01 -1.2581511E-01 30 2.7658989E-01 -1.1634789E-01 31 1.4083953E-01 1.9316020E-02 32 3.1644874E-02 2.3148327E-01 33 3.3316518E-03 3.6098048E-01 34 6.4192544E-04 3.2364633E-01 35 2.1715954E-04 1.6538858E-01 36 3.7888326E-05 4.0602093E-02 37 2.4115299E-05 4.9106175E-03 38 -1.0184662E-05 9.5253044E-04 39 6.9385138E-06 1.9058713E-04 40 -5.2419554E-06 3.7996860E-05 41 3.2853108E-06 -3.8033904E-06 42 -1.8468282E-06 2.4135770E-06 43 8.0418591E-07 -9.5960670E-07 44 -1.9867206E-07 2.0426547E-07 *** Small-Component *** 45 -1.0161302E-09 3.8516586E-10 46 6.0306917E-09 -2.2576968E-09 47 7.7796230E-09 -2.7501417E-09 48 1.7122326E-08 -6.4557169E-09 49 3.0124368E-08 -1.0766286E-08 50 4.5468704E-08 -1.7084887E-08 51 8.2987878E-08 -2.9833465E-08 52 1.2034808E-07 -4.4980551E-08 53 2.1801188E-07 -7.8751323E-08 54 3.2686019E-07 -1.2156909E-07 55 5.9098731E-07 -2.1439756E-07 56 9.3628582E-07 -3.4680642E-07 57 1.7109259E-06 -6.2303485E-07 58 2.8824553E-06 -1.0642775E-06 59 5.3748988E-06 -1.9633469E-06 60 9.5950826E-06 -3.5350034E-06 61 1.8317192E-05 -6.7068253E-06 62 3.4256150E-05 -1.2606119E-05 63 6.6709667E-05 -2.4473544E-05 64 1.2858969E-04 -4.7326663E-05 65 2.5276295E-04 -9.2964672E-05 66 4.9112301E-04 -1.8122100E-04 67 9.5146341E-04 -3.5195598E-04 68 1.7916210E-03 -6.6713470E-04 69 3.2595352E-03 -1.2261239E-03 70 5.5619025E-03 -2.1317699E-03 71 8.5577427E-03 -3.3710156E-03 72 1.1098287E-02 -4.5225198E-03 73 1.1432978E-02 -4.8834774E-03 74 8.0395851E-03 -3.3849326E-03 75 3.0579053E-03 4.2391216E-04 76 5.0542563E-04 3.7842178E-03 77 3.2960819E-05 4.4178145E-03 78 7.6043251E-07 2.9655611E-03 79 -1.7633200E-06 1.1347215E-03 80 -2.0029292E-06 2.0870697E-04 81 -1.2068342E-06 1.8996255E-05 82 -1.0424635E-06 2.8344965E-06 83 -4.0665230E-07 4.4832429E-07 84 -5.9746990E-07 1.1512862E-07 85 3.2088056E-08 -7.4029726E-09 86 -4.7755410E-07 4.5490467E-08 87 2.0980692E-07 -1.9698508E-08 88 -2.7519162E-07 2.5071222E-08 2P+ 3P+ -3.0074553E+01 -3.0126449E+00 ------------ ------------ *** Large-Component *** 1 2.2553136E-09 -8.2278273E-10 2 -2.9525394E-09 1.0640651E-09 3 7.5883392E-09 -2.7341850E-09 4 -3.0063807E-09 1.0010016E-09 5 1.5625354E-08 -5.5404209E-09 6 8.9544778E-09 -3.6246652E-09 7 4.4606074E-08 -1.5770004E-08 8 7.0002843E-08 -2.6706946E-08 9 1.8447440E-07 -6.5915192E-08 10 3.8112816E-07 -1.4290003E-07 11 9.1273748E-07 -3.2966198E-07 12 2.0591308E-06 -7.6485757E-07 13 4.9126661E-06 -1.7872475E-06 14 1.1522057E-05 -4.2574367E-06 15 2.7759713E-05 -1.0144363E-05 16 6.6474079E-05 -2.4500139E-05 17 1.6127325E-04 -5.9118121E-05 18 3.8939415E-04 -1.4347811E-04 19 9.4229008E-04 -3.4660970E-04 20 2.2554214E-03 -8.3344417E-04 21 5.3286093E-03 -1.9734140E-03 22 1.2254648E-02 -4.5734248E-03 23 2.7201255E-02 -1.0253155E-02 24 5.7065124E-02 -2.1910351E-02 25 1.0942349E-01 -4.3051142E-02 26 1.8272974E-01 -7.4131453E-02 27 2.5490444E-01 -1.0759188E-01 28 2.7043636E-01 -1.1823066E-01 29 1.8459497E-01 -4.9370809E-02 30 6.9182725E-02 1.1037264E-01 31 1.2691313E-02 2.6861239E-01 32 1.6475273E-03 3.3198307E-01 33 5.0198917E-04 2.6968623E-01 34 1.4341099E-04 1.3627141E-01 35 6.2880923E-05 3.7349962E-02 36 1.5279882E-06 5.7595518E-03 37 8.2399607E-06 1.1194761E-03 38 -6.1319101E-06 3.2738542E-04 39 3.7689733E-06 4.9535440E-05 40 -2.7444439E-06 1.6124512E-05 41 1.7123017E-06 -6.6300587E-06 42 -9.2723469E-07 3.8218081E-06 43 3.8123446E-07 -1.6093229E-06 44 -8.7979342E-08 3.7440522E-07 *** Small-Component *** 45 9.5146055E-09 -3.4166410E-09 46 -6.9398877E-09 2.2574159E-09 47 2.3414070E-08 -7.9252897E-09 48 4.1896249E-09 -2.7139923E-09 49 4.7819378E-08 -1.5681259E-08 50 5.4104954E-08 -2.2551339E-08 51 1.3987748E-07 -4.7448556E-08 52 2.3097561E-07 -8.9994030E-08 53 4.8330923E-07 -1.6993182E-07 54 8.7799721E-07 -3.3180740E-07 55 1.7414373E-06 -6.2509260E-07 56 3.2592114E-06 -1.2132298E-06 57 6.3411650E-06 -2.3007129E-06 58 1.2004335E-05 -4.4356948E-06 59 2.3138562E-05 -8.4424684E-06 60 4.3963018E-05 -1.6191743E-05 61 8.4129866E-05 -3.0802836E-05 62 1.5935661E-04 -5.8662817E-05 63 3.0132594E-04 -1.1072240E-04 64 5.6164451E-04 -2.0734679E-04 65 1.0306156E-03 -3.8131634E-04 66 1.8369338E-03 -6.8492827E-04 67 3.1547854E-03 -1.1881234E-03 68 5.1140533E-03 -1.9619741E-03 69 7.5694293E-03 -2.9758981E-03 70 9.7488654E-03 -3.9524539E-03 71 1.0483063E-02 -4.4221840E-03 72 8.5707524E-03 -3.7452174E-03 73 4.5071496E-03 -1.2057150E-03 74 1.3011018E-03 2.0734365E-03 75 1.8382680E-04 3.8876312E-03 76 1.8371521E-05 3.7007726E-03 77 4.3131700E-06 2.3154204E-03 78 9.4690382E-07 9.0107795E-04 79 3.2137810E-07 1.9020719E-04 80 5.1723423E-09 2.2589629E-05 81 2.5482058E-08 3.3811432E-06 82 -1.4693823E-08 7.6179545E-07 83 7.0578878E-09 8.8600995E-08 84 -3.9995697E-09 2.2348821E-08 85 1.9606162E-09 -7.1099092E-09 86 -8.4278264E-10 3.1643577E-09 87 2.8024298E-10 -1.0306068E-09 88 -5.4332691E-11 1.8596657E-10 3D- -6.4216432E-01 ------------ *** Large-Component *** 1 3.2775555E-09 2 -2.9969797E-09 3 9.4129018E-09 4 -2.8610809E-10 5 2.0256608E-08 6 2.0407424E-08 7 6.3662554E-08 8 1.1866553E-07 9 2.8930556E-07 10 6.8403095E-07 11 1.7814412E-06 12 4.9021610E-06 13 1.4220088E-05 14 4.2747263E-05 15 1.3038729E-04 16 3.9832197E-04 17 1.2042142E-03 18 3.5238169E-03 19 9.5301817E-03 20 2.2997773E-02 21 5.0230009E-02 22 9.8454209E-02 23 1.5990331E-01 24 2.0937812E-01 25 2.2895776E-01 26 2.1531753E-01 27 1.7302344E-01 28 1.1413341E-01 29 5.7515736E-02 30 1.9018508E-02 31 3.0676340E-03 32 1.6083591E-04 33 -5.1117075E-07 34 2.0602016E-06 35 -1.0390133E-06 36 2.7462341E-07 *** Small-Component *** 37 2.9136750E-10 38 4.3708953E-11 39 7.4910340E-10 40 1.2346140E-09 41 2.9904514E-09 42 7.3278526E-09 43 1.6698924E-08 44 4.1916042E-08 45 1.0042506E-07 46 2.5181587E-07 47 6.2205537E-07 48 1.5611234E-06 49 3.8872557E-06 50 9.6510690E-06 51 2.3584223E-05 52 5.6618356E-05 53 1.3285145E-04 54 2.9953020E-04 55 6.2139673E-04 56 1.1470903E-03 57 1.9132785E-03 58 2.8612788E-03 59 3.5439367E-03 60 3.5378114E-03 61 2.9488978E-03 62 2.1137048E-03 63 1.2945168E-03 64 6.5078094E-04 65 2.4992105E-04 66 6.2964543E-05 67 7.7284719E-06 68 3.0018781E-07 69 -3.7093129E-09 70 -1.2769147E-09 71 -5.0875350E-10 72 -1.4051170E-09 3D+ -6.3427627E-01 ------------ *** Large-Component *** 1 -6.9687109E-10 2 1.1648924E-10 3 -3.0018849E-09 4 -5.1580437E-09 5 -1.7602114E-08 6 -5.3003995E-08 7 -1.5170522E-07 8 -4.7291899E-07 9 -1.3884230E-06 10 -4.2498358E-06 11 -1.2637612E-05 12 -3.7859482E-05 13 -1.1089708E-04 14 -3.2112485E-04 15 -9.0939705E-04 16 -2.5034857E-03 17 -6.4702853E-03 18 -1.5216806E-02 19 -3.2497409E-02 20 -6.4114133E-02 21 -1.1185432E-01 22 -1.6309973E-01 23 -1.9934006E-01 24 -2.1085411E-01 25 -1.9668517E-01 26 -1.6040084E-01 27 -1.1077288E-01 28 -6.1403901E-02 29 -2.4561612E-02 30 -5.7678263E-03 31 -5.7695885E-04 32 -1.9236036E-05 33 2.4008191E-07 34 -1.6736838E-07 35 5.4966572E-08 36 -1.3797852E-08 *** Small-Component *** 37 -1.6498559E-09 38 -1.8974007E-10 39 -4.7946418E-09 40 -8.5421294E-09 41 -2.0650214E-08 42 -5.3027097E-08 43 -1.1900192E-07 44 -2.9814002E-07 45 -6.9166903E-07 46 -1.6742596E-06 47 -3.9176192E-06 48 -9.2182447E-06 49 -2.1158805E-05 50 -4.7937758E-05 51 -1.0607256E-04 52 -2.2793310E-04 53 -4.5943839E-04 54 -8.4213045E-04 55 -1.4011021E-03 56 -2.1529271E-03 57 -2.9247606E-03 58 -3.3203097E-03 59 -3.1591214E-03 60 -2.6012468E-03 61 -1.8888171E-03 62 -1.1990544E-03 63 -6.4457990E-04 64 -2.7813070E-04 65 -8.6600176E-05 66 -1.5830084E-05 67 -1.2325979E-06 68 -3.1993902E-08 69 3.1360283E-10 70 -1.6998855E-10 71 4.3546029E-11 72 -8.5270926E-12 RADIAL MOMENTS Sym Orb

S+ 1 1.50010E+03 2.70383E+01 5.61563E-02 4.24184E-03 4.03564E-04 4.64059E-05 2 1.46145E+02 5.87163E+00 2.53871E-01 7.61171E-02 2.60813E-02 1.01155E-02 3 2.11936E+01 1.82550E+00 7.73066E-01 6.89112E-01 6.89230E-01 7.68671E-01 4 1.07873E+00 4.12639E-01 3.10415E+00 1.12666E+01 4.70798E+01 2.24363E+02 P- 1 4.70259E+01 5.78964E+00 2.22395E-01 6.07855E-02 1.97992E-02 7.52005E-03 2 6.44779E+00 1.68882E+00 8.13021E-01 7.79038E-01 8.55451E-01 1.06974E+00 P+ 1 4.42366E+01 5.68051E+00 2.25447E-01 6.23349E-02 2.05192E-02 7.87219E-03 2 6.08001E+00 1.66473E+00 8.22146E-01 7.96585E-01 8.84669E-01 1.11915E+00 D- 1 2.33352E+00 1.30480E+00 1.02445E+00 1.37117E+00 2.33942E+00 4.95622E+00 D+ 1 2.30677E+00 1.29754E+00 1.03057E+00 1.38832E+00 2.38508E+00 5.08914E+00 ***************************************************************************************** ***************************************************************************************** Ni [Ar]4s(2)3d(8) TW-Mod set18 (44s44p36d32f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 28.0 Atomic Mass = 58.0 Nuclear Radius = 9.285345E-05 Speed of Light = 137.0359955 S+ P- P+ D- D+ Number of Closed Shells 4 2 2 0 0 Open Shells 0 0 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.33333333 0.0 0.0 0.0 4.0 4.0 0.0 0.0 2 0.53333333 0.0 0.0 0.0 3.0 5.0 0.0 0.0 3 0.13333333 0.0 0.0 0.0 2.0 6.0 0.0 0.0 ENERGIES Total Energy = -1.51930561767392E+03 Mass Energy = -1.51929387564504E+03 Kinetic Energy = 3.06409371859973E+03 Potential Energy = -3.06410546062861E+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+ -3.0894944E+02 -3.8645529E+01 -5.0098616E+00 -2.8152864E-01 ------------ ------------ ------------ ------------ *** Large-Component *** 1 -9.9279845E-08 3.0977633E-08 -1.1629705E-08 -2.4356955E-09 2 1.2839889E-06 -4.0039964E-07 1.5039381E-07 3.1501138E-08 3 -3.2711597E-07 1.0191644E-07 -3.8173364E-08 -7.9915686E-09 4 2.8649867E-06 -8.9361646E-07 3.3553246E-07 7.0275095E-08 5 8.0486110E-07 -2.5172280E-07 9.5018000E-08 1.9920263E-08 6 5.4256170E-06 -1.6933674E-06 6.3560843E-07 1.3311477E-07 7 4.6134703E-06 -1.4424451E-06 5.4329354E-07 1.1385447E-07 8 1.1782147E-05 -3.6815678E-06 1.3816256E-06 2.8933814E-07 9 1.5354929E-05 -4.8055127E-06 1.8096395E-06 3.7922053E-07 10 3.0026977E-05 -9.3976545E-06 3.5267579E-06 7.3855459E-07 11 4.7416510E-05 -1.4861439E-05 5.5970267E-06 1.1729045E-06 12 8.6972176E-05 -2.7271168E-05 1.0235950E-05 2.1435839E-06 13 1.5112207E-04 -4.7450049E-05 1.7873044E-05 3.7455096E-06 14 2.7862216E-04 -8.7545099E-05 3.2868781E-05 6.8835631E-06 15 5.1155270E-04 -1.6096239E-04 6.0638257E-05 1.2707592E-05 16 9.6485351E-04 -3.0394480E-04 1.1416647E-04 2.3910955E-05 17 1.8322151E-03 -5.7838885E-04 2.1794167E-04 4.5673485E-05 18 3.5232418E-03 -1.1151202E-03 4.1916997E-04 8.7800190E-05 19 6.8018511E-03 -2.1629620E-03 8.1559600E-04 1.7093552E-04 20 1.3144510E-02 -4.2111746E-03 1.5855921E-03 3.3219580E-04 21 2.5205537E-02 -8.1827480E-03 3.0927760E-03 6.4838240E-04 22 4.7422331E-02 -1.5745696E-02 5.9553530E-03 1.2484303E-03 23 8.5864219E-02 -2.9651044E-02 1.1291294E-02 2.3694029E-03 24 1.4506021E-01 -5.3591231E-02 2.0540470E-02 4.3132602E-03 25 2.1705059E-01 -9.0115993E-02 3.5130661E-02 7.3941172E-03 26 2.6228326E-01 -1.3231631E-01 5.2817465E-02 1.1148740E-02 27 2.1915796E-01 -1.4475499E-01 6.0380170E-02 1.2820494E-02 28 1.0001931E-01 -5.8544340E-02 2.5181508E-02 5.3694860E-03 29 1.7489128E-02 1.7181358E-01 -8.5773848E-02 -1.8612006E-02 30 1.3693046E-03 4.3818948E-01 -2.8121495E-01 -6.3381233E-02 31 1.0373765E-04 4.0509560E-01 -3.6703151E-01 -8.6239190E-02 32 5.9681395E-05 1.4184177E-01 -8.9855569E-02 -1.9139036E-02 33 -1.0848816E-04 1.7968846E-02 3.3084971E-01 9.2023546E-02 34 3.3405037E-05 1.8400298E-03 5.2127679E-01 1.6479236E-01 35 -4.7286584E-05 9.8178046E-04 3.4504972E-01 1.7327098E-01 36 2.9901579E-05 -1.6487728E-04 8.8254037E-02 1.0357544E-01 37 -2.2996610E-05 2.4940832E-04 6.7297626E-03 -5.0001111E-02 38 1.6678325E-05 -1.7191520E-04 2.4789736E-04 -2.4002016E-01 39 -1.1808740E-05 1.2703891E-04 1.4676677E-04 -3.8767584E-01 40 7.9745088E-06 -8.6998551E-05 -9.9707454E-05 -3.5492460E-01 41 -4.9565458E-06 5.4613526E-05 7.0494250E-05 -1.3840049E-01 42 2.6501430E-06 -2.9373100E-05 -4.0148833E-05 -1.2233083E-02 43 -1.0681942E-06 1.1866439E-05 1.6719136E-05 -2.5436006E-04 44 2.3632225E-07 -2.6203229E-06 -3.7342840E-06 4.6698975E-05 *** Small-Component *** 45 -1.0965032E-06 3.4166626E-07 -1.2812676E-07 -2.6828618E-08 46 3.1012225E-06 -9.6630497E-07 3.6207371E-07 7.5802695E-08 47 1.8269351E-06 -5.6975308E-07 2.1628668E-07 4.5397842E-08 48 6.9911540E-06 -2.1780631E-06 8.1426477E-07 1.7039479E-07 49 8.6171845E-06 -2.6866639E-06 1.0157233E-06 2.1302518E-07 50 1.5880411E-05 -4.9475181E-06 1.8493718E-06 3.8699315E-07 51 2.3121618E-05 -7.2083899E-06 2.7215267E-06 5.7062669E-07 52 3.6892083E-05 -1.1494638E-05 4.2998409E-06 8.9990220E-07 53 5.5707741E-05 -1.7367232E-05 6.5506215E-06 1.3732143E-06 54 8.5851614E-05 -2.6752706E-05 1.0015580E-05 2.0964709E-06 55 1.3055465E-04 -4.0704091E-05 1.5341218E-05 3.2155105E-06 56 1.9939386E-04 -6.2148904E-05 2.3283528E-05 4.8744086E-06 57 3.0348479E-04 -9.4645000E-05 3.5650555E-05 7.4714549E-06 58 4.6218678E-04 -1.4413580E-04 5.4032452E-05 1.1313038E-05 59 7.0294133E-04 -2.1939387E-04 8.2607867E-05 1.7311043E-05 60 1.0683033E-03 -3.3362952E-04 1.2514503E-04 2.6205103E-05 61 1.6207681E-03 -5.0703426E-04 1.9089191E-04 4.0001050E-05 62 2.4524452E-03 -7.6900630E-04 2.8869867E-04 6.0460889E-05 63 3.6938193E-03 -1.1635838E-03 4.3831024E-04 9.1851437E-05 64 5.5191698E-03 -1.7515823E-03 6.5871702E-04 1.3798538E-04 65 8.1320887E-03 -2.6155597E-03 9.8754260E-04 2.0700547E-04 66 1.1691968E-02 -3.8471386E-03 1.4534744E-03 3.0465106E-04 67 1.6111761E-02 -5.5157503E-03 2.0983546E-03 4.4027117E-04 68 2.0647305E-02 -7.5654145E-03 2.8969108E-03 6.0824361E-04 69 2.3377901E-02 -9.6309173E-03 3.7513082E-03 7.8947150E-04 70 2.1337260E-02 -1.0686567E-02 4.2626330E-03 8.9967437E-04 71 1.3446580E-02 -8.8258359E-03 3.6796147E-03 7.8124358E-04 72 4.6230931E-03 -2.7012239E-03 1.1627761E-03 2.4796351E-04 73 6.0855276E-04 5.9215549E-03 -2.9524102E-03 -6.4053856E-04 74 3.5736875E-05 1.1388152E-02 -7.3016762E-03 -1.6455036E-03 75 2.0472025E-06 7.9271056E-03 -7.1767618E-03 -1.6861904E-03 76 8.6708786E-07 2.0888226E-03 -1.3234131E-03 -2.8199064E-04 77 -1.1959992E-06 1.9914291E-04 3.6624414E-03 1.0185710E-03 78 2.7199382E-07 1.5308487E-05 4.3425860E-03 1.3726962E-03 79 -2.9169974E-07 6.1770787E-06 2.1629835E-03 1.0860565E-03 80 1.3718620E-07 -7.9279152E-07 4.1627944E-04 4.8850104E-04 81 -7.8615237E-08 8.9610173E-07 2.3884588E-05 -1.7743304E-04 82 4.2249818E-08 -4.6681845E-07 6.6202616E-07 -6.4090324E-04 83 -2.2038785E-08 2.6064046E-07 2.9490458E-07 -7.7891254E-04 84 1.0865995E-08 -1.3514541E-07 -1.5077332E-07 -5.3657490E-04 85 -4.8513643E-09 6.4406905E-08 8.0232637E-08 -1.5743647E-04 86 1.8081615E-09 -2.6410982E-08 -3.4403354E-08 -1.0470776E-05 87 -4.8452540E-10 8.1871077E-09 1.0787997E-08 -1.6380150E-07 88 6.5078708E-11 -1.4013890E-09 -1.8145068E-09 2.2626843E-08 2P- 3P- -3.3535005E+01 -3.3655747E+00 ------------ ------------ *** Large-Component *** 1 -2.8011509E-08 1.0353061E-08 2 8.1137918E-08 -2.9987865E-08 3 3.9154457E-08 -1.4479598E-08 4 1.9434902E-07 -7.1823483E-08 5 2.0533689E-07 -7.5922067E-08 6 4.3963782E-07 -1.6246259E-07 7 5.8618197E-07 -2.1673940E-07 8 1.0126246E-06 -3.7417953E-07 9 1.4766122E-06 -5.4601065E-07 10 2.3747675E-06 -8.7743848E-07 11 3.5998119E-06 -1.3312852E-06 12 5.6695661E-06 -2.0945914E-06 13 8.8068123E-06 -3.2576724E-06 14 1.3951880E-05 -5.1539578E-06 15 2.2384548E-05 -8.2832518E-06 16 3.6781994E-05 -1.3588339E-05 17 6.2968160E-05 -2.3315508E-05 18 1.1283087E-04 -4.1706199E-05 19 2.1716665E-04 -8.0494532E-05 20 4.4573947E-04 -1.6503550E-04 21 9.8503687E-04 -3.6587968E-04 22 2.2802493E-03 -8.4764629E-04 23 5.4630942E-03 -2.0410209E-03 24 1.3091914E-02 -4.9187927E-03 25 3.0774828E-02 -1.1707137E-02 26 6.8371076E-02 -2.6514213E-02 27 1.3666049E-01 -5.4588769E-02 28 2.2930850E-01 -9.4831013E-02 29 3.0133444E-01 -1.3098181E-01 30 2.6109562E-01 -1.0494451E-01 31 1.1830740E-01 5.3373243E-02 32 2.3180031E-02 2.6313451E-01 33 2.3941502E-03 3.6660662E-01 34 6.0461531E-04 3.0127274E-01 35 1.6261041E-04 1.3897916E-01 36 5.9140207E-05 3.0144875E-02 37 1.7392567E-06 3.5650399E-03 38 5.2043794E-06 7.2813957E-04 39 -4.0775116E-06 1.6188267E-04 40 2.4165587E-06 1.7266633E-05 41 -1.5696994E-06 3.7174547E-06 42 8.5645931E-07 -1.8868647E-06 43 -3.7198701E-07 8.8507658E-07 44 9.7084466E-08 -2.3626208E-07 *** Small-Component *** 45 -1.2156647E-09 4.2881664E-10 46 7.4380578E-09 -2.6732551E-09 47 9.0594473E-09 -3.5154359E-09 48 2.1099842E-08 -7.5093589E-09 49 3.5337914E-08 -1.3518247E-08 50 5.5612190E-08 -1.9885489E-08 51 9.7597228E-08 -3.7054891E-08 52 1.4596083E-07 -5.2584067E-08 53 2.5650886E-07 -9.6801410E-08 54 3.9297778E-07 -1.4257370E-07 55 6.9443611E-07 -2.6069502E-07 56 1.1154793E-06 -4.0718012E-07 57 2.0045992E-06 -7.4919747E-07 58 3.4031732E-06 -1.2484959E-06 59 6.2724292E-06 -2.3361925E-06 60 1.1235693E-05 -4.1377086E-06 61 2.1283405E-05 -7.9091835E-06 62 3.9840308E-05 -1.4713027E-05 63 7.7187934E-05 -2.8657552E-05 64 1.4871086E-04 -5.5058286E-05 65 2.9118354E-04 -1.0821875E-04 66 5.6465983E-04 -2.0991801E-04 67 1.0890244E-03 -4.0692172E-04 68 2.0414251E-03 -7.6701004E-04 69 3.6871384E-03 -1.4027010E-03 70 6.2245843E-03 -2.4140698E-03 71 9.3936944E-03 -3.7529768E-03 72 1.1854907E-02 -4.9041120E-03 73 1.1690257E-02 -5.0839868E-03 74 7.5864170E-03 -3.0526807E-03 75 2.5646650E-03 1.1672065E-03 76 3.6620157E-04 4.3015860E-03 77 2.0956859E-05 4.4867427E-03 78 8.1067288E-08 2.7606344E-03 79 -2.3566774E-06 9.5359640E-04 80 -2.0383102E-06 1.5501669E-04 81 -1.3806828E-06 1.3828650E-05 82 -1.0646978E-06 2.1933865E-06 83 -4.5912040E-07 3.8827515E-07 84 -6.2388210E-07 8.4446459E-08 85 2.7826317E-08 1.4962113E-09 86 -5.0665786E-07 4.3802254E-08 87 2.2289460E-07 -1.9417706E-08 88 -2.9334751E-07 2.6104518E-08 2P+ 3P+ -3.2882963E+01 -3.2787313E+00 ------------ ------------ *** Large-Component *** 1 2.6866361E-09 -9.9060080E-10 2 -3.5275837E-09 1.2926534E-09 3 9.0425722E-09 -3.3133684E-09 4 -3.6475902E-09 1.2865036E-09 5 1.8578407E-08 -6.7536353E-09 6 1.0320945E-08 -4.0236491E-09 7 5.2684059E-08 -1.9125031E-08 8 8.1474194E-08 -3.0756116E-08 9 2.1618949E-07 -7.8902404E-08 10 4.4276100E-07 -1.6564132E-07 11 1.0627898E-06 -3.9003229E-07 12 2.3846070E-06 -8.8788474E-07 13 5.6921768E-06 -2.0969386E-06 14 1.3303792E-05 -4.9408801E-06 15 3.2045050E-05 -1.1834676E-05 16 7.6555016E-05 -2.8403272E-05 17 1.8560199E-04 -6.8688966E-05 18 4.4724322E-04 -1.6604295E-04 19 1.0807014E-03 -4.0119179E-04 20 2.5797484E-03 -9.6125092E-04 21 6.0756618E-03 -2.2715234E-03 22 1.3907972E-02 -5.2399990E-03 23 3.0681156E-02 -1.1692862E-02 24 6.3707724E-02 -2.4756088E-02 25 1.2011754E-01 -4.7908429E-02 26 1.9588733E-01 -8.0653257E-02 27 2.6401745E-01 -1.1349401E-01 28 2.6324156E-01 -1.1464236E-01 29 1.6376806E-01 -2.6107047E-02 30 5.4666200E-02 1.4298893E-01 31 8.9410159E-03 2.8930722E-01 32 1.3349348E-03 3.2899848E-01 33 4.2442037E-04 2.4718516E-01 34 1.4529956E-04 1.1386804E-01 35 4.4445712E-05 2.7988844E-02 36 1.0005191E-05 4.1841958E-03 37 5.6438544E-07 8.6758432E-04 38 -5.2768662E-07 2.6941385E-04 39 -1.2849543E-07 2.6068658E-05 40 -3.6670194E-08 1.9608490E-05 41 1.2963667E-08 -9.9997217E-06 42 -8.4378820E-09 5.6310018E-06 43 5.1236722E-09 -2.3719760E-06 44 -1.8169720E-09 5.5520497E-07 *** Small-Component *** 45 1.1002417E-08 -4.0234873E-09 46 -8.1206205E-09 2.8285477E-09 47 2.7244766E-08 -9.6729326E-09 48 4.3726131E-09 -2.3263395E-09 49 5.5780971E-08 -1.9502094E-08 50 6.1300590E-08 -2.4294689E-08 51 1.6247658E-07 -5.7743232E-08 52 2.6394988E-07 -1.0076433E-07 53 5.5894281E-07 -2.0222083E-07 54 1.0067215E-06 -3.7808716E-07 55 2.0084166E-06 -7.3432127E-07 56 3.7421803E-06 -1.3943119E-06 57 7.3009667E-06 -2.6843127E-06 58 1.3788212E-05 -5.1180974E-06 59 2.6608012E-05 -9.8130064E-06 60 5.0479613E-05 -1.8711162E-05 61 9.6616082E-05 -3.5713171E-05 62 1.8275119E-04 -6.7776020E-05 63 3.4523389E-04 -1.2801851E-04 64 6.4198091E-04 -2.3896031E-04 65 1.1746467E-03 -4.3871411E-04 66 2.0843433E-03 -7.8453348E-04 67 3.5581467E-03 -1.3547660E-03 68 5.7094360E-03 -2.2166823E-03 69 8.3096247E-03 -3.3116450E-03 70 1.0451532E-02 -4.3002462E-03 71 1.0858874E-02 -4.6650148E-03 72 8.3436287E-03 -3.6319443E-03 73 3.9989922E-03 -6.3829344E-04 74 1.0281705E-03 2.6864025E-03 75 1.2951025E-04 4.1872256E-03 76 1.4886815E-05 3.6675431E-03 77 3.6457489E-06 2.1222527E-03 78 9.6037443E-07 7.5294400E-04 79 2.2677391E-07 1.4253547E-04 80 3.8946021E-08 1.6411170E-05 81 1.9155484E-09 2.6201961E-06 82 -1.3794094E-09 6.2701177E-07 83 -1.2564788E-10 4.6508578E-08 84 -1.1893165E-10 2.7187207E-08 85 5.3573389E-11 -1.0707113E-08 86 -2.6083802E-11 4.6512375E-09 87 9.9561877E-12 -1.5123577E-09 88 -2.1899628E-12 2.7352533E-10 3D- -6.8580987E-01 ------------ *** Large-Component *** 1 4.0823363E-09 2 -3.7640086E-09 3 1.1803131E-08 4 -5.8883903E-10 5 2.5634144E-08 6 2.4473780E-08 7 8.0752011E-08 8 1.4440943E-07 9 3.6499754E-07 10 8.3927720E-07 11 2.2296944E-06 12 6.0434065E-06 13 1.7666218E-05 14 5.2691132E-05 15 1.6087707E-04 16 4.8919025E-04 17 1.4754622E-03 18 4.2777294E-03 19 1.1405332E-02 20 2.7115791E-02 21 5.8480986E-02 22 1.1122630E-01 23 1.7268081E-01 24 2.1658294E-01 25 2.2827647E-01 26 2.0745748E-01 27 1.6091648E-01 28 1.0195999E-01 29 4.8736178E-02 30 1.4868066E-02 31 2.1204032E-03 32 9.6764047E-05 33 -1.0283888E-06 34 1.6182119E-06 35 -7.8744250E-07 36 2.0997811E-07 *** Small-Component *** 37 4.3302612E-10 38 -1.7003185E-10 39 1.4308858E-09 40 7.2186981E-10 41 5.0571344E-09 42 7.2803611E-09 43 2.3644198E-08 44 4.8462011E-08 45 1.3067459E-07 46 3.0573235E-07 47 7.8378649E-07 48 1.9217941E-06 49 4.8350386E-06 50 1.1895115E-05 51 2.9105105E-05 52 6.9534859E-05 53 1.6278433E-04 54 3.6363272E-04 55 7.4370452E-04 56 1.3525225E-03 57 2.2275766E-03 58 3.2324862E-03 59 3.8271322E-03 60 3.6595270E-03 61 2.9400893E-03 62 2.0365140E-03 63 1.2039126E-03 64 5.8135239E-04 65 2.1176036E-04 66 4.9215572E-05 67 5.3368186E-06 68 1.7662335E-07 69 -4.5431129E-09 70 -1.8846081E-09 71 -2.8018312E-10 72 -1.4951321E-09 3D+ -6.7562675E-01 ------------ *** Large-Component *** 1 8.8405721E-10 2 -1.9201686E-10 3 3.8739438E-09 4 6.1620810E-09 5 2.2432514E-08 6 6.4942841E-08 7 1.9007398E-07 8 5.8359370E-07 9 1.7254278E-06 10 5.2496673E-06 11 1.5629580E-05 12 4.6654828E-05 13 1.3648062E-04 14 3.9408835E-04 15 1.1132131E-03 16 3.0438480E-03 17 7.7726255E-03 18 1.8015909E-02 19 3.8055305E-02 20 7.3756294E-02 21 1.2416367E-01 22 1.7359153E-01 23 2.0433199E-01 24 2.0917963E-01 25 1.8919590E-01 26 1.4945790E-01 27 9.9624356E-02 28 5.2809894E-02 29 1.9800106E-02 30 4.2154437E-03 31 3.7063890E-04 32 1.0128085E-05 33 6.9389493E-07 34 -4.4019042E-07 35 2.1433313E-07 36 -5.2810556E-08 *** Small-Component *** 37 2.0734810E-09 38 1.2274393E-10 39 6.1901962E-09 40 1.0137401E-08 41 2.6259443E-08 42 6.4643372E-08 43 1.4871294E-07 44 3.6692475E-07 45 8.5809750E-07 46 2.0653180E-06 47 4.8407011E-06 48 1.1352410E-05 49 2.6029167E-05 50 5.8814196E-05 51 1.2982654E-04 52 2.7711019E-04 53 5.5189120E-04 54 9.9701804E-04 55 1.6407356E-03 56 2.4767591E-03 57 3.2466797E-03 58 3.5339298E-03 59 3.2382511E-03 60 2.5805986E-03 61 1.8169003E-03 62 1.1172538E-03 63 5.7970817E-04 64 2.3920417E-04 65 6.9811988E-05 66 1.1569496E-05 67 7.9182821E-07 68 1.6842027E-08 69 8.9893853E-10 70 -4.4419156E-10 71 1.6855508E-10 72 -3.2375794E-11 RADIAL MOMENTS Sym Orb

S+ 1 1.62220E+03 2.80978E+01 5.40576E-02 3.93105E-03 3.60042E-04 3.98530E-05 2 1.59686E+02 6.13054E+00 2.43475E-01 7.00084E-02 2.29996E-02 8.55093E-03 3 2.33751E+01 1.91226E+00 7.39472E-01 6.30768E-01 6.03854E-01 6.44802E-01 4 1.15014E+00 4.25702E-01 3.01211E+00 1.06303E+01 4.32800E+01 2.01296E+02 P- 1 5.14261E+01 6.05069E+00 2.12779E-01 5.56295E-02 1.73293E-02 6.29451E-03 2 7.13791E+00 1.77470E+00 7.74860E-01 7.07990E-01 7.41567E-01 8.84860E-01 P+ 1 4.81368E+01 5.92768E+00 2.15927E-01 5.71581E-02 1.80087E-02 6.61232E-03 2 6.69654E+00 1.74719E+00 7.84303E-01 7.25319E-01 7.69116E-01 9.29358E-01 D- 1 2.61462E+00 1.38129E+00 9.68743E-01 1.22874E+00 1.99220E+00 4.02229E+00 D+ 1 2.58100E+00 1.37260E+00 9.75378E-01 1.24650E+00 2.03744E+00 4.14860E+00 ***************************************************************************************** ***************************************************************************************** Cu [Ar]4s(1)3d(10) TW-Mod set18 (44s44p36d32f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 29.0 Atomic Mass = 63.0 Nuclear Radius = 9.505982E-05 Speed of Light = 137.0359955 S+ P- P+ D- D+ Number of Closed Shells 3 2 2 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 = -1.65345506260941E+03 Mass Energy = -1.65344068761211E+03 Kinetic Energy = 3.33652067728132E+03 Potential Energy = -3.33653505227862E+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+ -3.3265425E+02 -4.1671826E+01 -5.1564875E+00 -2.4477391E-01 ------------ ------------ ------------ ------------ *** Large-Component *** 1 -1.5181886E-07 4.7642419E-08 -1.7872052E-08 -3.1609185E-09 2 1.4752392E-06 -4.6269901E-07 1.7362491E-07 3.0710085E-08 3 -3.8928890E-07 1.2209155E-07 -4.5688597E-08 -8.0767163E-09 4 3.2507093E-06 -1.0199359E-06 3.8258613E-07 6.7665206E-08 5 9.0933031E-07 -2.8564025E-07 1.0773103E-07 1.9074161E-08 6 6.1420400E-06 -1.9286651E-06 7.2321765E-07 1.2790098E-07 7 5.2118041E-06 -1.6378148E-06 6.1631619E-07 1.0907083E-07 8 1.3298939E-05 -4.1816077E-06 1.5677604E-06 2.7724547E-07 9 1.7272294E-05 -5.4340146E-06 2.0444415E-06 3.6179123E-07 10 3.3724251E-05 -1.0622823E-05 3.9827389E-06 7.0430454E-07 11 5.3055875E-05 -1.6718635E-05 6.2907764E-06 1.1132464E-06 12 9.7091004E-05 -3.0645141E-05 1.1491541E-05 2.0321833E-06 13 1.6811834E-04 -5.3080014E-05 1.9976061E-05 3.5351226E-06 14 3.0915683E-04 -9.7796109E-05 3.6683666E-05 6.4874605E-06 15 5.6592459E-04 -1.7909981E-04 6.7413535E-05 1.1930178E-05 16 1.0648203E-03 -3.3776326E-04 1.2675539E-04 2.2418032E-05 17 2.0169767E-03 -6.4060170E-04 2.4118765E-04 4.2683798E-05 18 3.8698389E-03 -1.2337111E-03 4.6335504E-04 8.1958364E-05 19 7.4527288E-03 -2.3859148E-03 8.9900436E-04 1.5911260E-04 20 1.4363761E-02 -4.6391988E-03 1.7454962E-03 3.0881536E-04 21 2.7445356E-02 -8.9843113E-03 3.3939707E-03 6.0087017E-04 22 5.1376347E-02 -1.7241728E-02 6.5189118E-03 1.1540314E-03 23 9.2291340E-02 -3.2282826E-02 1.2295009E-02 2.1788513E-03 24 1.5395591E-01 -5.7934873E-02 2.2222635E-02 3.9409500E-03 25 2.2547152E-01 -9.6074218E-02 3.7533721E-02 6.6721958E-03 26 2.6256201E-01 -1.3755433E-01 5.5129862E-02 9.8288949E-03 27 2.0619063E-01 -1.4114004E-01 5.9242983E-02 1.0625484E-02 28 8.5091401E-02 -3.6352051E-02 1.5395637E-02 2.7664536E-03 29 1.2684978E-02 2.1417063E-01 -1.1004811E-01 -2.0221038E-02 30 1.0615077E-03 4.5949337E-01 -3.0982518E-01 -5.9129762E-02 31 2.1102143E-05 3.7129764E-01 -3.4859927E-01 -6.9008561E-02 32 6.4545095E-05 1.1172613E-01 -2.3779320E-02 -2.0461897E-03 33 -1.1056879E-04 1.2727761E-02 3.7703066E-01 8.8477359E-02 34 4.0433695E-05 1.4681461E-03 5.0402180E-01 1.3571154E-01 35 -4.8186283E-05 9.1018269E-04 3.0409430E-01 1.2773425E-01 36 3.1536066E-05 -1.8712030E-04 7.4931751E-02 7.8571255E-02 37 -2.3926436E-05 2.6062232E-04 5.9721220E-03 -9.9694472E-03 38 1.7346580E-05 -1.7687671E-04 6.8493066E-04 -1.5515128E-01 39 -1.2230188E-05 1.3014155E-04 8.2093082E-05 -3.3453852E-01 40 8.2902178E-06 -9.0453287E-05 1.2103381E-04 -3.9611729E-01 41 -5.1128983E-06 5.5420268E-05 3.6618034E-05 -2.1420783E-01 42 2.7402379E-06 -3.0186343E-05 1.2841666E-05 -3.2113920E-02 43 -1.1017419E-06 1.2155484E-05 -1.8321277E-06 -5.3061221E-04 44 2.4278439E-07 -2.6866717E-06 3.8422999E-07 2.1245223E-05 *** Small-Component *** 45 -1.1937107E-06 3.7429373E-07 -1.4021717E-07 -2.4792874E-08 46 3.0867056E-06 -9.6816455E-07 3.6229279E-07 6.4045424E-08 47 2.2603739E-06 -7.0665396E-07 2.6775532E-07 4.7452609E-08 48 7.3604001E-06 -2.3100363E-06 8.6247513E-07 1.5239649E-07 49 9.6889538E-06 -3.0316223E-06 1.1450522E-06 2.0280096E-07 50 1.7265981E-05 -5.4189365E-06 2.0232709E-06 3.5750730E-07 51 2.5570564E-05 -8.0038402E-06 3.0192133E-06 5.3459733E-07 52 4.0481006E-05 -1.2702822E-05 4.7466668E-06 8.3886203E-07 53 6.1355849E-05 -1.9211111E-05 7.2397556E-06 1.2816549E-06 54 9.4366234E-05 -2.9607997E-05 1.1072870E-05 1.9572012E-06 55 1.4357128E-04 -4.4968913E-05 1.6933557E-05 2.9972796E-06 56 2.1911207E-04 -6.8749453E-05 2.5729693E-05 4.5485469E-06 57 3.3339039E-04 -1.0447557E-04 3.9318163E-05 6.9585547E-06 58 5.0746987E-04 -1.5928811E-04 5.9651780E-05 1.0546659E-05 59 7.7137833E-04 -2.4197766E-04 9.1029317E-05 1.6108994E-05 60 1.1716294E-03 -3.6826670E-04 1.3800008E-04 2.4401726E-05 61 1.7761355E-03 -5.5864070E-04 2.1013531E-04 3.7184952E-05 62 2.6851300E-03 -8.4758312E-04 3.1789733E-04 5.6219619E-05 63 4.0389391E-03 -1.2799834E-03 4.8176315E-04 8.5255547E-05 64 6.0238214E-03 -1.9260611E-03 7.2374479E-04 1.2802498E-04 65 8.8498168E-03 -2.8682735E-03 1.0823059E-03 1.9158640E-04 66 1.2665736E-02 -4.2097199E-03 1.5897712E-03 2.8139337E-04 67 1.7321899E-02 -6.0031381E-03 2.2838839E-03 4.0468576E-04 68 2.1923393E-02 -8.1777415E-03 3.1336010E-03 5.5564181E-04 69 2.4299297E-02 -1.0268323E-02 4.0079255E-03 7.1239344E-04 70 2.1374011E-02 -1.1111964E-02 4.4500127E-03 7.9330101E-04 71 1.2659367E-02 -8.6088879E-03 3.6118314E-03 6.4776195E-04 72 3.9356411E-03 -1.6854903E-03 7.1550072E-04 1.2860359E-04 73 4.4164111E-04 7.3844889E-03 -3.7894992E-03 -6.9620370E-04 74 2.7694319E-05 1.1943771E-02 -8.0454266E-03 -1.5353028E-03 75 4.2556365E-07 7.2665777E-03 -6.8170021E-03 -1.3494323E-03 76 9.3892375E-07 1.6454588E-03 -3.5125988E-04 -3.0464169E-05 77 -1.2186604E-06 1.4107475E-04 4.1738319E-03 9.7936269E-04 78 3.3021690E-07 1.2209402E-05 4.1989100E-03 1.1304740E-03 79 -2.9696213E-07 5.7279834E-06 1.9062558E-03 8.0063672E-04 80 1.4462401E-07 -8.9736722E-07 3.5344548E-04 3.7057116E-04 81 -8.1741040E-08 9.3559972E-07 2.1192546E-05 -3.5374506E-05 82 4.3940031E-08 -4.7979661E-07 1.8313273E-06 -4.1428402E-04 83 -2.2829443E-08 2.6665542E-07 1.6332526E-07 -6.7214900E-04 84 1.1306939E-08 -1.4019975E-07 1.8407349E-07 -5.9884896E-04 85 -5.0218584E-09 6.5201616E-08 4.0958531E-08 -2.4367048E-04 86 1.8997244E-09 -2.7027210E-08 1.1382733E-08 -2.7487369E-05 87 -5.1310288E-10 8.3362917E-09 -1.3475886E-09 -3.4176359E-07 88 6.6224195E-11 -1.4241782E-09 2.2505420E-10 1.0301486E-08 2P- 3P- -3.6320168E+01 -3.4311153E+00 ------------ ------------ *** Large-Component *** 1 -3.1124768E-08 1.1508349E-08 2 8.2234473E-08 -3.0403751E-08 3 5.6876076E-08 -2.1050283E-08 4 2.0754812E-07 -7.6720391E-08 5 2.5162371E-07 -9.3110312E-08 6 4.9025430E-07 -1.8120215E-07 7 6.9048844E-07 -2.5551806E-07 8 1.1520586E-06 -4.2575578E-07 9 1.7150881E-06 -6.3476691E-07 10 2.7230313E-06 -1.0061372E-06 11 4.1576572E-06 -1.5391804E-06 12 6.5195452E-06 -2.4082839E-06 13 1.0146200E-05 -3.7577350E-06 14 1.6060081E-05 -5.9306836E-06 15 2.5757475E-05 -9.5455600E-06 16 4.2355782E-05 -1.5638535E-05 17 7.2398223E-05 -2.6853940E-05 18 1.2988328E-04 -4.7978260E-05 19 2.4937687E-04 -9.2604005E-05 20 5.1207925E-04 -1.8952832E-04 21 1.1279256E-03 -4.1970054E-04 22 2.6074659E-03 -9.6958068E-04 23 6.2181786E-03 -2.3277419E-03 24 1.4838968E-02 -5.5837821E-03 25 3.4617658E-02 -1.3213937E-02 26 7.6065595E-02 -2.9622848E-02 27 1.4902494E-01 -5.9894150E-02 28 2.4325078E-01 -1.0135392E-01 29 3.0498098E-01 -1.3353877E-01 30 2.4329027E-01 -8.9268853E-02 31 9.8104342E-02 8.6994159E-02 32 1.6928999E-02 2.8727746E-01 33 1.8481022E-03 3.6158188E-01 34 6.0118178E-04 2.7689438E-01 35 1.4946287E-04 1.2324024E-01 36 9.3935758E-05 2.6895795E-02 37 -4.7081118E-06 3.3998088E-03 38 1.9799604E-05 6.2906642E-04 39 -1.1617272E-05 1.3567080E-04 40 8.0282437E-06 3.9772203E-06 41 -5.1343155E-06 9.5008077E-06 42 2.8692233E-06 -5.1140510E-06 43 -1.2425427E-06 2.2742487E-06 44 3.0627487E-07 -5.6665473E-07 *** Small-Component *** 45 -1.6946751E-09 5.7586362E-10 46 8.6298931E-09 -3.0029493E-09 47 1.0330279E-08 -4.2328283E-09 48 2.5493281E-08 -8.7094289E-09 49 4.0778856E-08 -1.6207908E-08 50 6.7719571E-08 -2.3379598E-08 51 1.1318706E-07 -4.4273826E-08 52 1.7685332E-07 -6.1998818E-08 53 2.9826719E-07 -1.1518076E-07 54 4.7202502E-07 -1.6783830E-07 55 8.0792323E-07 -3.0852600E-07 56 1.3266189E-06 -4.7753621E-07 57 2.3291112E-06 -8.8095652E-07 58 4.0070772E-06 -1.4570071E-06 59 7.2679810E-06 -2.7282964E-06 60 1.3110439E-05 -4.8034658E-06 61 2.4576555E-05 -9.1776503E-06 62 4.6142995E-05 -1.6997080E-05 63 8.8805260E-05 -3.3070895E-05 64 1.7119504E-04 -6.3322876E-05 65 3.3362298E-04 -1.2425351E-04 66 6.4603662E-04 -2.4021345E-04 67 1.2397646E-03 -4.6420270E-04 68 2.3141630E-03 -8.7080487E-04 69 4.1477595E-03 -1.5833563E-03 70 6.9253903E-03 -2.6972495E-03 71 1.0243673E-02 -4.1179059E-03 72 1.2575343E-02 -5.2415140E-03 73 1.1830239E-02 -5.1831599E-03 74 7.0657169E-03 -2.5959876E-03 75 2.1222009E-03 1.9010199E-03 76 2.6315111E-04 4.6962644E-03 77 1.3732186E-05 4.4253380E-03 78 -2.9682020E-07 2.5373252E-03 79 -2.6715080E-06 8.4565607E-04 80 -2.0081771E-06 1.3834058E-04 81 -1.4954543E-06 1.3199090E-05 82 -1.0912012E-06 1.9122082E-06 83 -5.0470590E-07 3.3364183E-07 84 -6.5476966E-07 6.5327311E-08 85 2.5213676E-08 8.4260794E-09 86 -5.3723167E-07 4.2793539E-08 87 2.3653560E-07 -1.9315236E-08 88 -3.1202832E-07 2.7056817E-08 2P+ 3P+ -3.5555986E+01 -3.3287550E+00 ------------ ------------ *** Large-Component *** 1 3.1712349E-09 -1.1724188E-09 2 -4.1574071E-09 1.5372899E-09 3 1.0646967E-08 -3.9373013E-09 4 -4.2822702E-09 1.5852365E-09 5 2.1776266E-08 -8.0563199E-09 6 1.2136678E-08 -4.4810467E-09 7 6.1378038E-08 -2.2714558E-08 8 9.5180455E-08 -3.5181162E-08 9 2.5058794E-07 -9.2744973E-08 10 5.1419049E-07 -1.9015289E-07 11 1.2269378E-06 -4.5412150E-07 12 2.7548731E-06 -1.0191966E-06 13 6.5492732E-06 -2.4243700E-06 14 1.5305657E-05 -5.6649506E-06 15 3.6766525E-05 -1.3614864E-05 16 8.7786223E-05 -3.2514658E-05 17 2.1239939E-04 -7.8728999E-05 18 5.1127223E-04 -1.8968428E-04 19 1.2327149E-03 -4.5814666E-04 20 2.9360468E-03 -1.0941597E-03 21 6.8901771E-03 -2.5797107E-03 22 1.5703197E-02 -5.9245333E-03 23 3.4414344E-02 -1.3154392E-02 24 7.0707860E-02 -2.7582167E-02 25 1.3100939E-01 -5.2537569E-02 26 2.0860899E-01 -8.6468339E-02 27 2.7095425E-01 -1.1752772E-01 28 2.5315161E-01 -1.0728216E-01 29 1.4349898E-01 -8.5986817E-04 30 4.2743869E-02 1.7181323E-01 31 6.3956092E-03 3.0142252E-01 32 1.1666257E-03 3.1722315E-01 33 3.9314856E-04 2.2568590E-01 34 1.7054043E-04 1.0160772E-01 35 4.9632742E-05 2.5291001E-02 36 2.6289549E-05 3.9923994E-03 37 -7.5356805E-07 7.9665105E-04 38 4.3813644E-06 2.2283090E-04 39 -2.7761197E-06 1.4363224E-05 40 1.8581009E-06 1.9675192E-05 41 -1.1715510E-06 -1.0186174E-05 42 6.3373666E-07 5.7369369E-06 43 -2.6063574E-07 -2.3977194E-06 44 5.9729282E-08 5.5541374E-07 *** Small-Component *** 45 1.2552990E-08 -4.6416629E-09 46 -9.1278449E-09 3.3813919E-09 47 3.0898261E-08 -1.1437972E-08 48 5.5471885E-09 -2.0190263E-09 49 6.3161101E-08 -2.3394585E-08 50 7.1339383E-08 -2.6296237E-08 51 1.8465783E-07 -6.8354996E-08 52 3.0441097E-07 -1.1237651E-07 53 6.3736400E-07 -2.3577985E-07 54 1.1565029E-06 -4.2722182E-07 55 2.2940998E-06 -8.4836100E-07 56 4.2898428E-06 -1.5853246E-06 57 8.3445770E-06 -3.0856079E-06 58 1.5784595E-05 -5.8354079E-06 59 3.0408795E-05 -1.1247267E-05 60 5.7719497E-05 -2.1352616E-05 61 1.1033065E-04 -4.0846150E-05 62 2.0860522E-04 -7.7300276E-05 63 3.9339737E-04 -1.4603536E-04 64 7.3017994E-04 -2.7179854E-04 65 1.3316215E-03 -4.9801047E-04 66 2.3529532E-03 -8.8678234E-04 67 3.9908703E-03 -1.5239067E-03 68 6.3369354E-03 -2.4696246E-03 69 9.0636237E-03 -3.6316377E-03 70 1.1131133E-02 -4.6104058E-03 71 1.1145354E-02 -4.8311357E-03 72 8.0247102E-03 -3.3992215E-03 73 3.5043676E-03 -2.2424706E-05 74 8.0399543E-04 3.2281453E-03 75 9.2640520E-05 4.3626569E-03 76 1.3011923E-05 3.5363105E-03 77 3.3756488E-06 1.9376741E-03 78 1.1285463E-06 6.7187388E-04 79 2.5233588E-07 1.2879628E-04 80 1.0346441E-07 1.5658841E-05 81 -2.5265732E-09 2.4059512E-06 82 1.0372479E-08 5.1862989E-07 83 -5.1004351E-09 2.5546503E-08 84 2.6494800E-09 2.7274571E-08 85 -1.2984899E-09 -1.0903487E-08 86 5.4754808E-10 4.7373938E-09 87 -1.7627067E-10 -1.5285503E-09 88 3.1777663E-11 2.7350891E-10 3D- -4.8788213E-01 ------------ *** Large-Component *** 1 4.8027983E-09 2 -4.4462104E-09 3 1.3930885E-08 4 -8.2722907E-10 5 3.0386940E-08 6 2.8245801E-08 7 9.5826131E-08 8 1.6791963E-07 9 4.3196377E-07 10 9.7965255E-07 11 2.6272257E-06 12 7.0644216E-06 13 2.0712392E-05 14 6.1473215E-05 15 1.8754996E-04 16 5.6827483E-04 17 1.7081501E-03 18 4.9053740E-03 19 1.2891295E-02 20 3.0231570E-02 21 6.4218581E-02 22 1.1813248E-01 23 1.7565482E-01 24 2.1195246E-01 25 2.1701230E-01 26 1.9568651E-01 27 1.5770167E-01 28 1.1150932E-01 29 6.5204391E-02 30 2.7776997E-02 31 6.7474781E-03 32 6.0129139E-04 33 1.5651993E-05 34 -2.7966208E-06 35 1.2617022E-06 36 -3.2791147E-07 *** Small-Component *** 37 5.5518857E-10 38 -3.3003126E-10 39 1.9817522E-09 40 3.9005845E-10 41 6.7453270E-09 42 7.5493517E-09 43 2.9541462E-08 44 5.5005592E-08 45 1.5717066E-07 46 3.5536784E-07 47 9.2710661E-07 48 2.2456326E-06 49 5.6731772E-06 50 1.3878441E-05 51 3.3935792E-05 52 8.0777939E-05 53 1.8846590E-04 54 4.1701048E-04 55 8.4064514E-04 56 1.5079671E-03 57 2.4461452E-03 58 3.4332194E-03 59 3.8930392E-03 60 3.5812507E-03 61 2.7949720E-03 62 1.9209377E-03 63 1.1798545E-03 64 6.3581116E-04 65 2.8333655E-04 66 9.1975280E-05 67 1.7017681E-05 68 1.1473618E-06 69 1.9947497E-08 70 -6.7871475E-09 71 1.4630085E-09 72 -1.8299619E-09 3D+ -4.7430090E-01 ------------ *** Large-Component *** 1 1.0642235E-09 2 -3.1182354E-10 3 4.7983776E-09 4 6.7382591E-09 5 2.7344546E-08 6 7.4336473E-08 7 2.2597758E-07 8 6.7712880E-07 9 2.0270839E-06 10 6.1108259E-06 11 1.8248805E-05 12 5.4219208E-05 13 1.5850937E-04 14 4.5624142E-04 15 1.2854278E-03 16 3.4882662E-03 17 8.7995833E-03 18 2.0118598E-02 19 4.2017964E-02 20 7.9695549E-02 21 1.2933074E-01 22 1.7390187E-01 23 1.9801654E-01 24 1.9798619E-01 25 1.7858180E-01 26 1.4666778E-01 27 1.0815138E-01 28 6.8565705E-02 29 3.4252442E-02 30 1.1414725E-02 31 1.9059402E-03 32 1.0291753E-04 33 3.1875609E-07 34 5.9888437E-07 35 -2.9688937E-07 36 7.3763164E-08 *** Small-Component *** 37 2.4815272E-09 38 -7.6817407E-11 39 7.7276110E-09 40 1.0978814E-08 41 3.2033097E-08 42 7.3534791E-08 43 1.7646314E-07 44 4.2448482E-07 45 1.0065629E-06 46 2.4007326E-06 47 5.6470017E-06 48 1.3184518E-05 49 3.0218323E-05 50 6.8072555E-05 51 1.4989023E-04 52 3.1754761E-04 53 6.2478679E-04 54 1.1133681E-03 55 1.8116095E-03 56 2.6762678E-03 57 3.3818518E-03 58 3.5402849E-03 59 3.1381813E-03 60 2.4425107E-03 61 1.7149659E-03 62 1.0963913E-03 63 6.2932296E-04 64 3.1056891E-04 65 1.2076796E-04 66 3.1328119E-05 67 4.0718113E-06 68 1.7114501E-07 69 4.1528414E-10 70 6.0210171E-10 71 -2.3234774E-10 72 4.4920563E-11 RADIAL MOMENTS Sym Orb

S+ 1 1.74999E+03 2.91626E+01 5.21033E-02 3.65233E-03 3.22450E-04 3.44022E-05 2 1.73959E+02 6.39089E+00 2.33869E-01 6.45941E-02 2.03804E-02 7.27614E-03 3 2.54045E+01 1.98813E+00 7.12773E-01 5.87154E-01 5.44145E-01 5.64159E-01 4 9.13070E-01 3.91724E-01 3.26152E+00 1.25521E+01 5.60264E+01 2.86363E+02 P- 1 5.60679E+01 6.31338E+00 2.03926E-01 5.10900E-02 1.52503E-02 5.30880E-03 2 7.77391E+00 1.84809E+00 7.46105E-01 6.58344E-01 6.68280E-01 7.75907E-01 P+ 1 5.22112E+01 6.17533E+00 2.07169E-01 5.25992E-02 1.58931E-02 5.59699E-03 2 7.25028E+00 1.81646E+00 7.56231E-01 6.76364E-01 6.96173E-01 8.19952E-01 D- 1 2.71444E+00 1.39299E+00 9.90884E-01 1.33540E+00 2.38927E+00 5.49097E+00 D+ 1 2.66713E+00 1.38032E+00 1.00204E+00 1.36893E+00 2.48769E+00 5.81373E+00 ***************************************************************************************** ***************************************************************************************** Zn [Ar]4s(2)3d(10) TW-Mod set18 (44s44p36d32f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 30.0 Atomic Mass = 64.0 Nuclear Radius = 9.548695E-05 Speed of Light = 137.0359955 S+ P- P+ D- D+ Number of Closed Shells 4 2 2 1 1 Open Shells 0 0 0 0 0 ENERGIES Total Energy = -1.79461296770590E+03 Mass Energy = -1.79459596343923E+03 Kinetic Energy = 3.62353500848167E+03 Potential Energy = -3.62355201274834E+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+ -3.5774866E+02 -4.5346120E+01 -5.7999888E+00 -2.9863417E-01 ------------ ------------ ------------ ------------ *** Large-Component *** 1 -1.7952992E-07 5.6649813E-08 2.1458383E-08 -4.3484507E-09 2 1.6755340E-06 -5.2838754E-07 -2.0019325E-07 4.0569685E-08 3 -4.4370019E-07 1.4000502E-07 5.2922208E-08 -1.0721267E-08 4 3.6810268E-06 -1.1613854E-06 -4.3989004E-07 8.9140889E-08 5 1.0254631E-06 -3.2352466E-07 -1.2311178E-07 2.4964870E-08 6 6.9403381E-06 -2.1917849E-06 -8.2995080E-07 1.6817641E-07 7 5.8654501E-06 -1.8523282E-06 -7.0352328E-07 1.4262363E-07 8 1.4971041E-05 -4.7349525E-06 -1.7927495E-06 3.6326013E-07 9 1.9362227E-05 -6.1225208E-06 -2.3250594E-06 4.7135053E-07 10 3.7762331E-05 -1.1966320E-05 -4.5309258E-06 9.1807715E-07 11 5.9174176E-05 -1.8743831E-05 -7.1191158E-06 1.4432716E-06 12 1.0805404E-04 -3.4316119E-05 -1.2996000E-05 2.6333479E-06 13 1.8644520E-04 -5.9182789E-05 -2.2482979E-05 4.5581460E-06 14 3.4199229E-04 -1.0886958E-04 -4.1243721E-05 8.3574544E-06 15 6.2416529E-04 -1.9863601E-04 -7.5476244E-05 1.5302226E-05 16 1.1715694E-03 -3.7405644E-04 -1.4177332E-04 2.8730243E-05 17 2.2135836E-03 -7.0720402E-04 -2.6880743E-04 5.4500531E-05 18 4.2374399E-03 -1.3602176E-03 -5.1596867E-04 1.0457236E-04 19 8.1404108E-03 -2.6231558E-03 -9.9795230E-04 2.0235557E-04 20 1.5646121E-02 -5.0928344E-03 -1.9355165E-03 3.9237224E-04 21 2.9786120E-02 -9.8305598E-03 -3.7505196E-03 7.6076341E-04 22 5.5468755E-02 -1.8810716E-02 -7.1865884E-03 1.4578623E-03 23 9.8834547E-02 -3.5017970E-02 -1.3478527E-02 2.7370733E-03 24 1.6272817E-01 -6.2373850E-02 -2.4204874E-02 4.9199458E-03 25 2.3307749E-01 -1.0194948E-01 -4.0338218E-02 8.2203076E-03 26 2.6123276E-01 -1.4204845E-01 -5.7794274E-02 1.1818492E-02 27 1.9246859E-01 -1.3568521E-01 -5.7901049E-02 1.1915058E-02 28 7.1627707E-02 -1.1831143E-02 -4.4110310E-03 8.9965603E-04 29 9.1062054E-03 2.5602129E-01 1.3723863E-01 -2.9087301E-02 30 8.4606859E-04 4.7232500E-01 3.3823859E-01 -7.4701022E-02 31 -2.7417104E-05 3.3473408E-01 3.2559634E-01 -7.4370818E-02 32 5.4433131E-05 8.7127617E-02 -4.0343145E-02 1.3651382E-02 33 -1.0144902E-04 9.1135936E-03 -4.2362617E-01 1.1579506E-01 34 3.7281135E-05 1.2404299E-03 -4.9925940E-01 1.6677852E-01 35 -4.2156578E-05 7.1805884E-04 -2.5893861E-01 1.5294888E-01 36 2.8108480E-05 -1.6797096E-04 -4.9142209E-02 6.6252372E-02 37 -2.1075048E-05 2.0488139E-04 -2.8827732E-03 -9.0421556E-02 38 1.5262776E-05 -1.4323635E-04 -1.5727119E-04 -2.6778822E-01 39 -1.0783955E-05 1.0472351E-04 -6.3106963E-05 -3.8808193E-01 40 7.2720599E-06 -7.1507572E-05 3.9343901E-05 -3.1981685E-01 41 -4.5142407E-06 4.4786517E-05 -2.6673511E-05 -1.0813352E-01 42 2.4108382E-06 -2.4057356E-05 1.4671809E-05 -7.4082852E-03 43 -9.6953884E-07 9.7180145E-06 -5.9119094E-06 -2.2001449E-04 44 2.1339464E-07 -2.1494685E-06 1.2663014E-06 4.5292573E-05 *** Small-Component *** 45 -1.3056599E-06 4.1179291E-07 1.5579005E-07 -3.1562820E-08 46 3.3216931E-06 -1.0483078E-06 -3.9620428E-07 8.0255980E-08 47 2.5398002E-06 -7.9634676E-07 -3.0419397E-07 6.1735675E-08 48 8.0186211E-06 -2.5336472E-06 -9.5574099E-07 1.9352950E-07 49 1.0689869E-05 -3.3571655E-06 -1.2790751E-06 2.5946628E-07 50 1.8923956E-05 -5.9793548E-06 -2.2556468E-06 4.5675395E-07 51 2.8106399E-05 -8.8330109E-06 -3.3617258E-06 6.8180913E-07 52 4.4419514E-05 -1.4029806E-05 -5.2962753E-06 1.0725969E-06 53 6.7342992E-05 -2.1176218E-05 -8.0526562E-06 1.6329554E-06 54 1.0350729E-04 -3.2681499E-05 -1.2346193E-05 2.5006639E-06 55 1.5742054E-04 -4.9529144E-05 -1.8821954E-05 3.8163483E-06 56 2.4013835E-04 -7.5810878E-05 -2.8657252E-05 5.8050402E-06 57 3.6518731E-04 -1.1497838E-04 -4.3671971E-05 8.8541333E-06 58 5.5560633E-04 -1.7545342E-04 -6.6360127E-05 1.3443737E-05 59 8.4401517E-04 -2.6606349E-04 -1.0102629E-04 2.0480957E-05 60 1.2811911E-03 -4.0514076E-04 -1.5332299E-04 3.1064296E-05 61 1.9406277E-03 -6.1355708E-04 -2.3297049E-04 4.7228982E-05 62 2.9310691E-03 -9.3102616E-04 -3.5265406E-04 7.1459350E-05 63 4.4028273E-03 -1.4034555E-03 -5.3328672E-04 1.0811913E-04 64 6.5540803E-03 -2.1105901E-03 -8.0102026E-04 1.6235563E-04 65 9.5998027E-03 -3.1347397E-03 -1.1944807E-03 2.4225393E-04 66 1.3674109E-02 -4.5897328E-03 -1.7512803E-03 3.5520504E-04 67 1.8555205E-02 -6.5095668E-03 -2.5026854E-03 5.0814559E-04 68 2.3183955E-02 -8.8036026E-03 -3.4125903E-03 6.9355546E-04 69 2.5134796E-02 -1.0897209E-02 -4.3075002E-03 8.7769624E-04 70 2.1280424E-02 -1.1477760E-02 -4.6660222E-03 9.5406756E-04 71 1.1825025E-02 -8.2801131E-03 -3.5318224E-03 7.2675125E-04 72 3.3151353E-03 -5.6282802E-04 -2.1346998E-04 4.3625481E-05 73 3.1721840E-04 8.8304444E-03 4.7272321E-03 -1.0017589E-03 74 2.2066717E-05 1.2279309E-02 8.7842066E-03 -1.9398090E-03 75 -5.2632366E-07 6.5517434E-03 6.3678348E-03 -1.4544554E-03 76 7.8893970E-07 1.2832915E-03 -5.9217215E-04 2.0040768E-04 77 -1.1164973E-06 1.0102073E-04 -4.6897821E-03 1.2817644E-03 78 3.0313333E-07 1.0318315E-05 -4.1593096E-03 1.3892622E-03 79 -2.5849707E-07 4.5180426E-06 -1.6232143E-03 9.5868237E-04 80 1.2801068E-07 -8.0312717E-07 -2.3180708E-04 3.1247807E-04 81 -7.1330927E-08 7.3483406E-07 -1.0226189E-05 -3.2087596E-04 82 3.8202339E-08 -3.8784684E-07 -4.2360173E-07 -7.1504984E-04 83 -1.9835863E-08 2.1408881E-07 -1.2431244E-07 -7.7972954E-04 84 9.7285161E-09 -1.1054624E-07 5.7824625E-08 -4.8349893E-04 85 -4.3162070E-09 5.2465935E-08 -2.9304845E-08 -1.2300680E-04 86 1.5946956E-09 -2.1425813E-08 1.1983611E-08 -6.3409003E-06 87 -4.1069610E-10 6.6167704E-09 -3.5528043E-09 -1.4176323E-07 88 4.6704677E-11 -1.1296126E-09 5.4712348E-10 2.1969453E-08 2P- 3P- -3.9740261E+01 -3.9578436E+00 ------------ ------------ *** Large-Component *** 1 -3.5401853E-08 -1.3267010E-08 2 9.1930175E-08 3.4447725E-08 3 6.7959732E-08 2.5497972E-08 4 2.3478334E-07 8.7956797E-08 5 2.9217928E-07 1.0960076E-07 6 5.5934009E-07 2.0951658E-07 7 7.9556440E-07 2.9844489E-07 8 1.3189420E-06 4.9396990E-07 9 1.9696816E-06 7.3902942E-07 10 3.1207015E-06 1.1684952E-06 11 4.7668459E-06 1.7890994E-06 12 7.4729368E-06 2.7972024E-06 13 1.1620959E-05 4.3638024E-06 14 1.8408417E-05 6.8877787E-06 15 2.9480820E-05 1.1078737E-05 16 4.8547033E-05 1.8160078E-05 17 8.2809936E-05 3.1151114E-05 18 1.4878794E-04 5.5684332E-05 19 2.8488569E-04 1.0730015E-04 20 5.8536103E-04 2.1954515E-04 21 1.2847987E-03 4.8495049E-04 22 2.9663067E-03 1.1183037E-03 23 7.0398481E-03 2.6744044E-03 24 1.6729472E-02 6.3896454E-03 25 3.8720948E-02 1.5023940E-02 26 8.4107368E-02 3.3334734E-02 27 1.6142065E-01 6.6127879E-02 28 2.5619597E-01 1.0901542E-01 29 3.0565757E-01 1.3619415E-01 30 2.2406895E-01 7.1711411E-02 31 8.0568505E-02 -1.2162340E-01 32 1.2382234E-02 -3.1267317E-01 33 1.4388533E-03 -3.6268729E-01 34 5.3135856E-04 -2.5319436E-01 35 8.5445644E-05 -9.5888056E-02 36 8.2438669E-05 -1.6536395E-02 37 -2.7058239E-05 -2.1134331E-03 38 2.4375786E-05 -4.0887374E-04 39 -1.7720774E-05 -1.3706338E-04 40 1.1879824E-05 1.6510703E-05 41 -7.6036993E-06 -1.8352581E-05 42 4.2639044E-06 1.0164719E-05 43 -1.8550139E-06 -4.4527495E-06 44 4.5817314E-07 1.1159200E-06 *** Small-Component *** 45 -2.1148099E-09 -7.2004821E-10 46 1.0385479E-08 3.6234853E-09 47 1.1677062E-08 4.9664243E-09 48 3.1108837E-08 1.0634149E-08 49 4.6708424E-08 1.9118483E-08 50 8.2382178E-08 2.8501496E-08 51 1.3036458E-07 5.2315362E-08 52 2.1342443E-07 7.5132558E-08 53 3.4453963E-07 1.3610771E-07 54 5.6431051E-07 2.0190494E-07 55 9.3407010E-07 3.6401624E-07 56 1.5702089E-06 5.6984511E-07 57 2.6901437E-06 1.0362652E-06 58 4.6957959E-06 1.7243719E-06 59 8.3743310E-06 3.1962971E-06 60 1.5225132E-05 5.6415357E-06 61 2.8226562E-05 1.0704717E-05 62 5.3183596E-05 1.9833231E-05 63 1.0163376E-04 3.8409511E-05 64 1.9609880E-04 7.3486920E-05 65 3.8024131E-04 1.4367664E-04 66 7.3534445E-04 2.7719700E-04 67 1.4038257E-03 5.3344712E-04 68 2.6093523E-03 9.9661197E-04 69 4.6396292E-03 1.8003602E-03 70 7.6578730E-03 3.0354089E-03 71 1.1095756E-02 4.5466835E-03 72 1.3244082E-02 5.6378045E-03 73 1.1854611E-02 5.2861058E-03 74 6.5035822E-03 2.0844056E-03 75 1.7379225E-03 -2.6568908E-03 76 1.8795540E-04 -5.1114255E-03 77 8.1763150E-06 -4.4389576E-03 78 -1.2877570E-06 -2.3202473E-03 79 -3.3374269E-06 -6.5806654E-04 80 -2.2175620E-06 -8.5151947E-05 81 -1.6720476E-06 -8.2605002E-06 82 -1.1472868E-06 -1.2831695E-06 83 -5.4739293E-07 -3.3907921E-07 84 -6.8891951E-07 -3.5100524E-08 85 2.3994210E-08 -1.9092506E-08 86 -5.6870579E-07 -4.0594431E-08 87 2.5050993E-07 1.8880577E-08 88 -3.3091967E-07 -2.8178266E-08 2P+ 3P+ -3.8851298E+01 -3.8371598E+00 ------------ ------------ *** Large-Component *** 1 3.7244454E-09 1.3991923E-09 2 -4.8745770E-09 -1.8412768E-09 3 1.2459388E-08 4.7071833E-09 4 -4.9722819E-09 -1.9403435E-09 5 2.5315347E-08 9.6340486E-09 6 1.4330975E-08 5.1189307E-09 7 7.0864355E-08 2.7016853E-08 8 1.1105900E-07 4.0885352E-08 9 2.8812457E-07 1.0938700E-07 10 5.9543995E-07 2.2108667E-07 11 1.4066629E-06 5.3166006E-07 12 3.1705285E-06 1.1828177E-06 13 7.4893394E-06 2.8223692E-06 14 1.7531553E-05 6.5598220E-06 15 4.1944820E-05 1.5784209E-05 16 1.0018818E-04 3.7569122E-05 17 2.4174402E-04 9.0973692E-05 18 5.8156114E-04 2.1863848E-04 19 1.3985470E-03 5.2754989E-04 20 3.3242764E-03 1.2563296E-03 21 7.7715052E-03 2.9542645E-03 22 1.7635257E-02 6.7560404E-03 23 3.8381587E-02 1.4920031E-02 24 7.7997784E-02 3.0972456E-02 25 1.4194622E-01 5.8033990E-02 26 2.2064038E-01 9.3384068E-02 27 2.7560806E-01 1.2218317E-01 28 2.4078007E-01 9.8808866E-02 29 1.2446238E-01 -2.5790335E-02 30 3.3246511E-02 -2.0122710E-01 31 4.6291065E-03 -3.1678376E-01 32 9.9990315E-04 -3.1174132E-01 33 3.0843870E-04 -2.0225708E-01 34 1.4066808E-04 -7.7936616E-02 35 1.7735381E-05 -1.5769171E-02 36 2.0383087E-05 -2.4001239E-03 37 -9.5522374E-06 -5.5535391E-04 38 6.8526583E-06 -1.7595565E-04 39 -5.2403054E-06 -9.9234454E-06 40 3.4978158E-06 -1.4541409E-05 41 -2.1992966E-06 7.9267537E-06 42 1.1909865E-06 -4.3818606E-06 43 -4.9026746E-07 1.8209349E-06 44 1.1249051E-07 -4.1953667E-07 *** Small-Component *** 45 1.4255221E-08 5.3948828E-09 46 -1.0143305E-08 -4.0130248E-09 47 3.4643606E-08 1.3468993E-08 48 7.4053042E-09 1.9048710E-09 49 7.0353206E-08 2.7731135E-08 50 8.3808064E-08 2.9400689E-08 51 2.0704227E-07 8.0420199E-08 52 3.5176988E-07 1.2790086E-07 53 7.1972525E-07 2.7508563E-07 54 1.3265321E-06 4.8981789E-07 55 2.6008992E-06 9.8464901E-07 56 4.9014317E-06 1.8235824E-06 57 9.4775734E-06 3.5705819E-06 58 1.7994286E-05 6.7211135E-06 59 3.4554851E-05 1.2990302E-05 60 6.5690409E-05 2.4596966E-05 61 1.2530834E-04 4.7098472E-05 62 2.3694271E-04 8.8958619E-05 63 4.4587737E-04 1.6797907E-04 64 8.2622365E-04 3.1185798E-04 65 1.5014116E-03 5.7006592E-04 66 2.6420099E-03 1.0109819E-03 67 4.4507456E-03 1.7282458E-03 68 6.9905075E-03 2.7730800E-03 69 9.8208732E-03 4.0115935E-03 70 1.1774094E-02 4.9792910E-03 71 1.1338064E-02 5.0228869E-03 72 7.6334058E-03 3.1312626E-03 73 3.0397497E-03 -6.2769965E-04 74 6.2540319E-04 -3.7809583E-03 75 6.7050694E-05 -4.5850530E-03 76 1.1154795E-05 -3.4752407E-03 77 2.6464639E-06 -1.7365441E-03 78 9.3218166E-07 -5.1535710E-04 79 8.8969949E-08 -8.0306503E-05 80 8.0941774E-08 -9.4137430E-06 81 -2.9578445E-08 -1.6772596E-06 82 1.6460559E-08 -4.0948531E-07 83 -9.7542135E-09 -1.7665620E-08 84 5.0741004E-09 -2.0141533E-08 85 -2.4938335E-09 8.4728550E-09 86 1.0617468E-09 -3.6141615E-09 87 -3.4657353E-10 1.1601687E-09 88 6.3902312E-11 -2.0682863E-10 3D- -7.7089489E-01 ------------ *** Large-Component *** 1 -6.1179817E-09 2 5.6667409E-09 3 -1.7751704E-08 4 1.0781114E-09 5 -3.8739772E-08 6 -3.5878400E-08 7 -1.2217573E-07 8 -2.1350798E-07 9 -5.5042512E-07 10 -1.2456301E-06 11 -3.3426343E-06 12 -8.9701344E-06 13 -2.6273953E-05 14 -7.7787052E-05 15 -2.3680237E-04 16 -7.1562155E-04 17 -2.1418470E-03 18 -6.0916766E-03 19 -1.5779959E-02 20 -3.6543895E-02 21 -7.6371893E-02 22 -1.3575177E-01 23 -1.9357556E-01 24 -2.2506340E-01 25 -2.2241939E-01 26 -1.9038268E-01 27 -1.3870742E-01 28 -8.1698207E-02 29 -3.5348932E-02 30 -9.2513680E-03 31 -1.0478069E-03 32 -3.9133372E-05 33 1.0621988E-06 34 -8.8052183E-07 35 3.7334295E-07 36 -8.4307843E-08 *** Small-Component *** 37 -7.2684126E-10 38 4.4492092E-10 39 -2.6022874E-09 40 -4.3856722E-10 41 -8.7943553E-09 42 -9.5398464E-09 43 -3.8121027E-08 44 -7.0033274E-08 45 -2.0127756E-07 46 -4.5242987E-07 47 -1.1814701E-06 48 -2.8529393E-06 49 -7.1996978E-06 50 -1.7564556E-05 51 -4.2852201E-05 52 -1.0172654E-04 53 -2.3632913E-04 54 -5.1789189E-04 55 -1.0290695E-03 56 -1.8228634E-03 57 -2.9091020E-03 58 -3.9453082E-03 59 -4.2902147E-03 60 -3.8027500E-03 61 -2.8645733E-03 62 -1.8688334E-03 63 -1.0377068E-03 64 -4.6579268E-04 65 -1.5357134E-04 66 -3.0608905E-05 67 -2.6282549E-06 68 -6.5223088E-08 69 4.7544547E-09 70 2.9117845E-09 71 -9.4710855E-11 72 1.6658657E-09 3D+ -7.5472510E-01 ------------ *** Large-Component *** 1 -1.3916884E-09 2 5.0246858E-10 3 -6.4318150E-09 4 -8.0112994E-09 5 -3.6143490E-08 6 -9.2656777E-08 7 -2.9202764E-07 8 -8.5514812E-07 9 -2.5903838E-06 10 -7.7402782E-06 11 -2.3179643E-05 12 -6.8557469E-05 13 -2.0029759E-04 14 -5.7473700E-04 15 -1.6146118E-03 16 -4.3467068E-03 17 -1.0831766E-02 18 -2.4449782E-02 19 -5.0491423E-02 20 -9.3580139E-02 21 -1.4641439E-01 22 -1.8964605E-01 23 -2.0902840E-01 24 -2.0215434E-01 25 -1.7329153E-01 26 -1.2948163E-01 27 -8.1022402E-02 28 -3.9552882E-02 29 -1.3135573E-02 30 -2.3293521E-03 31 -1.6496052E-04 32 -1.9729710E-06 33 -1.6830252E-06 34 1.0145196E-06 35 -4.5779713E-07 36 1.1107674E-07 *** Small-Component *** 37 -3.2263071E-09 38 3.6464197E-10 39 -1.0424863E-08 40 -1.2907966E-08 41 -4.2363436E-08 42 -9.1067384E-08 43 -2.2761430E-07 44 -5.3449990E-07 45 -1.2843278E-06 46 -3.0366339E-06 47 -7.1666995E-06 48 -1.6660535E-05 49 -3.8169868E-05 50 -8.5730957E-05 51 -1.8825054E-04 52 -3.9566663E-04 53 -7.6904601E-04 54 -1.3530385E-03 55 -2.1769752E-03 56 -3.1425977E-03 57 -3.8286212E-03 58 -3.8608287E-03 59 -3.3127133E-03 60 -2.4939455E-03 61 -1.6641737E-03 62 -9.6792673E-04 63 -4.7146572E-04 64 -1.7915646E-04 65 -4.6314041E-05 66 -6.3930167E-06 67 -3.5243329E-07 68 -3.2720463E-09 69 -2.1844175E-09 70 1.0256778E-09 71 -3.6054862E-10 72 6.8119426E-11 RADIAL MOMENTS Sym Orb

S+ 1 1.88358E+03 3.02321E+01 5.02808E-02 3.40174E-03 2.89863E-04 2.98464E-05 2 1.88969E+02 6.65231E+00 2.24974E-01 5.97743E-02 1.81388E-02 6.22695E-03 3 2.80927E+01 2.08569E+00 6.80468E-01 5.34512E-01 4.71460E-01 4.64110E-01 4 1.29685E+00 4.51137E-01 2.84838E+00 9.54383E+00 3.70312E+01 1.64660E+02 P- 1 6.09331E+01 6.57646E+00 1.95776E-01 4.70802E-02 1.34872E-02 4.50500E-03 2 8.63375E+00 1.94648E+00 7.08471E-01 5.92443E-01 5.68278E-01 6.21413E-01 P+ 1 5.64370E+01 6.42212E+00 1.99118E-01 4.85734E-02 1.40976E-02 4.76769E-03 2 8.01210E+00 1.91115E+00 7.18571E-01 6.09432E-01 5.93061E-01 6.58172E-01 D- 1 3.21579E+00 1.53186E+00 8.75482E-01 1.00780E+00 1.49095E+00 2.76183E+00 D+ 1 3.16457E+00 1.51977E+00 8.83220E-01 1.02687E+00 1.53587E+00 2.87824E+00 *****************************************************************************************