Re [Xe]6s(2)4f(14)5d(5) 27s24/21p18/18d14/14f Nucleus Model : Gaussian Charge Distribution Nuclear Charge = 75.0 Atomic Mass = 187.0 Parameter Alpha = 1.467171E+08 Speed of Light = 137.0359895 S+ P- P+ D- D+ F- F+ Number of Closed Shells 6 4 4 2 2 1 1 Open Shells 0 0 0 1 1 0 0 Conf Weight Open Shell Occupation Numbers 1 0.02380952 0.0 0.0 0.0 4.0 1.0 0.0 0.0 2 0.23809524 0.0 0.0 0.0 3.0 2.0 0.0 0.0 3 0.47619048 0.0 0.0 0.0 2.0 3.0 0.0 0.0 4 0.23809524 0.0 0.0 0.0 1.0 4.0 0.0 0.0 5 0.02380952 0.0 0.0 0.0 0.0 5.0 0.0 0.0 ENERGIES Total Energy = -1.670761862455489E+04 Mass Energy = -1.670301635166171E+04 Kinetic Energy = 3.558261430200111E+04 Potential Energy = -3.558721657489429E+04 SINGLE-FAMILY EXPONENT BASIS SET Exponent S+ P- P+ D- D+ F- F+ 6.8274357058E+07 o 1.8018776938E+07 o o 5.3575209126E+06 o o 1.7013947292E+06 o o 5.7836100345E+05 o o o 2.0785043166E+05 o o o 7.8741977134E+04 o o o 3.1282353894E+04 o o o o o 1.2978454988E+04 o o o o o 5.6047555468E+03 o o o o o 2.5130730608E+03 o o o o o o o 1.1675946487E+03 o o o o o o o 5.6053715196E+02 o o o o o o o 2.7769221867E+02 o o o o o o o 1.4173337215E+02 o o o o o o o 7.3668149932E+01 o o o o o o o 3.9039230018E+01 o o o o o o o 2.0998134762E+01 o o o o o o o 1.1128632239E+01 o o o o o o o 5.7716438714E+00 o o o o o o o 2.9268174080E+00 o o o o o o o 1.4232579345E+00 o o o o o o o 6.5690821573E-01 o o o o o o o 2.7855071828E-01 o o o o o o o 1.0427580568E-01 o o o o o 4.2032679345E-02 o 1.4145006018E-02 o NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 6.8274357058E+07 1.0000000000E+00 1.0000000000E+00 2 1.8018776938E+07 1.0000000000E+00 1.0000000000E+00 3 5.3575209126E+06 1.0000000000E+00 1.0000000000E+00 4 1.7013947292E+06 1.0000000000E+00 1.0000000000E+00 5 5.7836100345E+05 1.0000000000E+00 1.0000000000E+00 6 2.0785043166E+05 1.0000000000E+00 1.0000000000E+00 7 7.8741977134E+04 1.0000000000E+00 1.0000000000E+00 8 3.1282353894E+04 1.0000000000E+00 1.0000000000E+00 9 1.2978454988E+04 1.0000000000E+00 1.0000000000E+00 10 5.6047555468E+03 1.0000000000E+00 1.0000000000E+00 11 2.5130730608E+03 1.0000000000E+00 1.0000000000E+00 12 1.1675946487E+03 1.0000000000E+00 1.0000000000E+00 13 5.6053715196E+02 1.0000000000E+00 1.0000000000E+00 14 2.7769221867E+02 1.0000000000E+00 1.0000000000E+00 15 1.4173337215E+02 1.0000000000E+00 1.0000000000E+00 16 7.3668149932E+01 1.0000000000E+00 1.0000000000E+00 17 3.9039230018E+01 1.0000000000E+00 1.0000000000E+00 18 2.0998134762E+01 1.0000000000E+00 1.0000000000E+00 19 1.1128632239E+01 1.0000000000E+00 1.0000000000E+00 20 5.7716438714E+00 1.0000000000E+00 1.0000000000E+00 21 2.9268174080E+00 1.0000000000E+00 1.0000000000E+00 22 1.4232579345E+00 1.0000000000E+00 1.0000000000E+00 23 6.5690821573E-01 1.0000000000E+00 1.0000000000E+00 24 2.7855071828E-01 1.0000000000E+00 1.0000000000E+00 25 1.0427580568E-01 1.0000000000E+00 1.0000000000E+00 26 4.2032679345E-02 1.0000000000E+00 1.0000000000E+00 27 1.4145006018E-02 1.0000000000E+00 1.0000000000E+00 P- 1 1.8018776938E+07 1.0000000000E+00 1.0000000000E+00 2 5.3575209126E+06 1.0000000000E+00 1.0000000000E+00 3 1.7013947292E+06 1.0000000000E+00 1.0000000000E+00 4 5.7836100345E+05 1.0000000000E+00 1.0000000000E+00 5 2.0785043166E+05 1.0000000000E+00 1.0000000000E+00 6 7.8741977134E+04 1.0000000000E+00 1.0000000000E+00 7 3.1282353894E+04 1.0000000000E+00 1.0000000000E+00 8 1.2978454988E+04 1.0000000000E+00 1.0000000000E+00 9 5.6047555468E+03 1.0000000000E+00 1.0000000000E+00 10 2.5130730608E+03 1.0000000000E+00 1.0000000000E+00 11 1.1675946487E+03 1.0000000000E+00 1.0000000000E+00 12 5.6053715196E+02 1.0000000000E+00 1.0000000000E+00 13 2.7769221867E+02 1.0000000000E+00 1.0000000000E+00 14 1.4173337215E+02 1.0000000000E+00 1.0000000000E+00 15 7.3668149932E+01 1.0000000000E+00 1.0000000000E+00 16 3.9039230018E+01 1.0000000000E+00 1.0000000000E+00 17 2.0998134762E+01 1.0000000000E+00 1.0000000000E+00 18 1.1128632239E+01 1.0000000000E+00 1.0000000000E+00 19 5.7716438714E+00 1.0000000000E+00 1.0000000000E+00 20 2.9268174080E+00 1.0000000000E+00 1.0000000000E+00 21 1.4232579345E+00 1.0000000000E+00 1.0000000000E+00 22 6.5690821573E-01 1.0000000000E+00 1.0000000000E+00 23 2.7855071828E-01 1.0000000000E+00 1.0000000000E+00 24 1.0427580568E-01 1.0000000000E+00 1.0000000000E+00 P+ 1 5.7836100345E+05 1.0000000000E+00 1.0000000000E+00 2 2.0785043166E+05 1.0000000000E+00 1.0000000000E+00 3 7.8741977134E+04 1.0000000000E+00 1.0000000000E+00 4 3.1282353894E+04 1.0000000000E+00 1.0000000000E+00 5 1.2978454988E+04 1.0000000000E+00 1.0000000000E+00 6 5.6047555468E+03 1.0000000000E+00 1.0000000000E+00 7 2.5130730608E+03 1.0000000000E+00 1.0000000000E+00 8 1.1675946487E+03 1.0000000000E+00 1.0000000000E+00 9 5.6053715196E+02 1.0000000000E+00 1.0000000000E+00 10 2.7769221867E+02 1.0000000000E+00 1.0000000000E+00 11 1.4173337215E+02 1.0000000000E+00 1.0000000000E+00 12 7.3668149932E+01 1.0000000000E+00 1.0000000000E+00 13 3.9039230018E+01 1.0000000000E+00 1.0000000000E+00 14 2.0998134762E+01 1.0000000000E+00 1.0000000000E+00 15 1.1128632239E+01 1.0000000000E+00 1.0000000000E+00 16 5.7716438714E+00 1.0000000000E+00 1.0000000000E+00 17 2.9268174080E+00 1.0000000000E+00 1.0000000000E+00 18 1.4232579345E+00 1.0000000000E+00 1.0000000000E+00 19 6.5690821573E-01 1.0000000000E+00 1.0000000000E+00 20 2.7855071828E-01 1.0000000000E+00 1.0000000000E+00 21 1.0427580568E-01 1.0000000000E+00 1.0000000000E+00 D- 1 3.1282353894E+04 1.0000000000E+00 1.0000000000E+00 2 1.2978454988E+04 1.0000000000E+00 1.0000000000E+00 3 5.6047555468E+03 1.0000000000E+00 1.0000000000E+00 4 2.5130730608E+03 1.0000000000E+00 1.0000000000E+00 5 1.1675946487E+03 1.0000000000E+00 1.0000000000E+00 6 5.6053715196E+02 1.0000000000E+00 1.0000000000E+00 7 2.7769221867E+02 1.0000000000E+00 1.0000000000E+00 8 1.4173337215E+02 1.0000000000E+00 1.0000000000E+00 9 7.3668149932E+01 1.0000000000E+00 1.0000000000E+00 10 3.9039230018E+01 1.0000000000E+00 1.0000000000E+00 11 2.0998134762E+01 1.0000000000E+00 1.0000000000E+00 12 1.1128632239E+01 1.0000000000E+00 1.0000000000E+00 13 5.7716438714E+00 1.0000000000E+00 1.0000000000E+00 14 2.9268174080E+00 1.0000000000E+00 1.0000000000E+00 15 1.4232579345E+00 1.0000000000E+00 1.0000000000E+00 16 6.5690821573E-01 1.0000000000E+00 1.0000000000E+00 17 2.7855071828E-01 1.0000000000E+00 1.0000000000E+00 18 1.0427580568E-01 1.0000000000E+00 1.0000000000E+00 D+ 1 3.1282353894E+04 1.0000000000E+00 1.0000000000E+00 2 1.2978454988E+04 1.0000000000E+00 1.0000000000E+00 3 5.6047555468E+03 1.0000000000E+00 1.0000000000E+00 4 2.5130730608E+03 1.0000000000E+00 1.0000000000E+00 5 1.1675946487E+03 1.0000000000E+00 1.0000000000E+00 6 5.6053715196E+02 1.0000000000E+00 1.0000000000E+00 7 2.7769221867E+02 1.0000000000E+00 1.0000000000E+00 8 1.4173337215E+02 1.0000000000E+00 1.0000000000E+00 9 7.3668149932E+01 1.0000000000E+00 1.0000000000E+00 10 3.9039230018E+01 1.0000000000E+00 1.0000000000E+00 11 2.0998134762E+01 1.0000000000E+00 1.0000000000E+00 12 1.1128632239E+01 1.0000000000E+00 1.0000000000E+00 13 5.7716438714E+00 1.0000000000E+00 1.0000000000E+00 14 2.9268174080E+00 1.0000000000E+00 1.0000000000E+00 15 1.4232579345E+00 1.0000000000E+00 1.0000000000E+00 16 6.5690821573E-01 1.0000000000E+00 1.0000000000E+00 17 2.7855071828E-01 1.0000000000E+00 1.0000000000E+00 18 1.0427580568E-01 1.0000000000E+00 1.0000000000E+00 F- 1 2.5130730608E+03 1.0000000000E+00 1.0000000000E+00 2 1.1675946487E+03 1.0000000000E+00 1.0000000000E+00 3 5.6053715196E+02 1.0000000000E+00 1.0000000000E+00 4 2.7769221867E+02 1.0000000000E+00 1.0000000000E+00 5 1.4173337215E+02 1.0000000000E+00 1.0000000000E+00 6 7.3668149932E+01 1.0000000000E+00 1.0000000000E+00 7 3.9039230018E+01 1.0000000000E+00 1.0000000000E+00 8 2.0998134762E+01 1.0000000000E+00 1.0000000000E+00 9 1.1128632239E+01 1.0000000000E+00 1.0000000000E+00 10 5.7716438714E+00 1.0000000000E+00 1.0000000000E+00 11 2.9268174080E+00 1.0000000000E+00 1.0000000000E+00 12 1.4232579345E+00 1.0000000000E+00 1.0000000000E+00 13 6.5690821573E-01 1.0000000000E+00 1.0000000000E+00 14 2.7855071828E-01 1.0000000000E+00 1.0000000000E+00 F+ 1 2.5130730608E+03 1.0000000000E+00 1.0000000000E+00 2 1.1675946487E+03 1.0000000000E+00 1.0000000000E+00 3 5.6053715196E+02 1.0000000000E+00 1.0000000000E+00 4 2.7769221867E+02 1.0000000000E+00 1.0000000000E+00 5 1.4173337215E+02 1.0000000000E+00 1.0000000000E+00 6 7.3668149932E+01 1.0000000000E+00 1.0000000000E+00 7 3.9039230018E+01 1.0000000000E+00 1.0000000000E+00 8 2.0998134762E+01 1.0000000000E+00 1.0000000000E+00 9 1.1128632239E+01 1.0000000000E+00 1.0000000000E+00 10 5.7716438714E+00 1.0000000000E+00 1.0000000000E+00 11 2.9268174080E+00 1.0000000000E+00 1.0000000000E+00 12 1.4232579345E+00 1.0000000000E+00 1.0000000000E+00 13 6.5690821573E-01 1.0000000000E+00 1.0000000000E+00 14 2.7855071828E-01 1.0000000000E+00 1.0000000000E+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ -2.6510549E+03 -4.6472026E+02 -1.0990855E+02 -2.4167850E+01 -3.7181043E+00 -2.7808856E-01 ------------ ------------ ------------ ------------ ------------ ------------ *** Large-Component *** 1 1.2800658E-04 -4.8796222E-05 2.3208621E-05 1.1443461E-05 4.7346377E-06 -1.3512193E-06 2 3.4832326E-04 -1.3321468E-04 6.3390364E-05 3.1256599E-05 1.2930965E-05 -3.6898979E-06 3 8.4228094E-04 -3.2355673E-04 1.5408260E-04 7.5998071E-05 3.1446890E-05 -8.9750943E-06 4 1.8545362E-03 -7.1742512E-04 3.4200440E-04 1.6870252E-04 6.9796556E-05 -1.9915981E-05 5 4.0513385E-03 -1.5823184E-03 7.5552577E-04 3.7290370E-04 1.5433596E-04 -4.4052782E-05 6 8.8025541E-03 -3.4812881E-03 1.6652891E-03 8.2205287E-04 3.4013275E-04 -9.7045971E-05 7 1.9195006E-02 -7.7130310E-03 3.6995921E-03 1.8281871E-03 7.5694637E-04 -2.1610272E-04 8 4.1613834E-02 -1.7076869E-02 8.2166929E-03 4.0611214E-03 1.6805351E-03 -4.7940304E-04 9 8.7445673E-02 -3.7081746E-02 1.7947379E-02 8.8899113E-03 3.6836546E-03 -1.0520565E-03 10 1.6903179E-01 -7.5947427E-02 3.7109601E-02 1.8404065E-02 7.6193234E-03 -2.1728729E-03 11 2.7342615E-01 -1.3704608E-01 6.8357919E-02 3.4127161E-02 1.4175090E-02 -4.0525880E-03 12 3.1131590E-01 -1.8572240E-01 9.5682400E-02 4.8005698E-02 1.9900187E-02 -5.6670401E-03 13 1.8439710E-01 -9.8495596E-02 5.0072724E-02 2.5383005E-02 1.0684362E-02 -3.0941056E-03 14 3.3216768E-02 2.4934440E-01 -1.9026079E-01 -1.0586912E-01 -4.5354131E-02 1.3108506E-02 15 1.7059283E-03 5.5048206E-01 -5.3735585E-01 -3.1492752E-01 -1.3489406E-01 3.8466605E-02 16 -7.6981915E-04 3.2484565E-01 -3.6937639E-01 -2.4274650E-01 -1.1006645E-01 3.2402825E-02 17 6.4499072E-04 4.0374109E-02 5.4218631E-01 5.1386136E-01 2.5373958E-01 -7.5600041E-02 18 -5.4322222E-04 3.0890181E-03 7.2666533E-01 9.5764447E-01 4.9034710E-01 -1.4225671E-01 19 3.5925630E-04 -1.4833415E-03 1.6046881E-01 -1.6565741E-01 -1.2034355E-01 3.2347075E-02 20 -2.1135493E-04 7.0492650E-04 9.0225876E-03 -9.7424498E-01 -8.4075669E-01 2.7906027E-01 21 1.1873717E-04 -4.5483341E-04 -8.1232258E-04 -3.4971449E-01 -4.5233540E-01 1.4849644E-01 22 -5.9796769E-05 2.3258484E-04 7.0054266E-04 -4.8253376E-03 7.7831397E-01 -3.2041135E-01 23 2.7223847E-05 -1.0135497E-04 -4.4138962E-04 -4.5581268E-03 6.8072357E-01 -4.7316319E-01 24 -1.1526062E-05 4.4044872E-05 1.7432767E-04 1.4646163E-03 6.2570517E-02 5.4504314E-02 25 4.9947118E-06 -1.9039636E-05 -7.9079964E-05 -6.6281241E-04 1.7172800E-03 6.9927785E-01 26 -2.1388840E-06 8.1608282E-06 3.4109597E-05 2.8290112E-04 -7.7663849E-04 4.4113230E-01 27 5.1827495E-07 -1.9781878E-06 -8.2980792E-06 -6.8677060E-05 2.2601604E-04 1.4365259E-02 *** Small-Component *** 28 1.5679398E-04 -5.9633438E-05 2.8355153E-05 1.3982726E-05 5.7865652E-06 -1.6518748E-06 29 6.2003338E-04 -2.3581285E-04 1.1210431E-04 5.5256251E-05 2.2854320E-05 -6.5201865E-06 30 1.4544791E-03 -5.5352186E-04 2.6321914E-04 1.2980173E-04 5.3715928E-05 -1.5333811E-05 31 3.0653849E-03 -1.1674221E-03 5.5510036E-04 2.7361138E-04 1.1316251E-04 -3.2282636E-05 32 6.0000244E-03 -2.2889757E-03 1.0889617E-03 5.3708758E-04 2.2228496E-04 -6.3459124E-05 33 1.1214601E-02 -4.2908257E-03 2.0417900E-03 1.0065170E-03 4.1626180E-04 -1.1873803E-04 34 1.9950037E-02 -7.6824102E-03 3.6608968E-03 1.8064801E-03 7.4780951E-04 -2.1352044E-04 35 3.3713806E-02 -1.3150048E-02 6.2781133E-03 3.0969394E-03 1.2808240E-03 -3.6529861E-04 36 5.3045829E-02 -2.1266351E-02 1.0207067E-02 5.0463306E-03 2.0902881E-03 -5.9701982E-04 37 7.4585147E-02 -3.1610285E-02 1.5314894E-02 7.5796694E-03 3.1362899E-03 -8.9425638E-04 38 8.6177456E-02 -4.0778762E-02 2.0181732E-02 1.0057678E-02 4.1760640E-03 -1.1939200E-03 39 6.9523920E-02 -3.9351027E-02 2.0154871E-02 1.0098685E-02 4.1849289E-03 -1.1916656E-03 40 2.9135811E-02 -1.5208149E-02 7.7986517E-03 3.9607643E-03 1.6670188E-03 -4.8245609E-04 41 3.7323844E-03 2.5815842E-02 -1.9477580E-02 -1.0813668E-02 -4.6309718E-03 1.3386453E-03 42 1.3596633E-04 4.1560911E-02 -4.0212991E-02 -2.3529528E-02 -1.0074724E-02 2.8726997E-03 43 -4.4657109E-05 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