Au [Xe]6s(1)4f(14)5d(10) 27s24/21p18/18d14/14f Nucleus Model : Gaussian Charge Distribution Nuclear Charge = 79.0 Atomic Mass = 197.0 Parameter Alpha = 1.422303E+08 Speed of Light = 137.0359895 S+ P- P+ D- D+ F- F+ Number of Closed Shells 5 4 4 3 3 1 1 Open Shells 1 0 0 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 = -1.903559325045504E+04 Mass Energy = -1.902872450983473E+04 Kinetic Energy = 4.087558762006010E+04 Potential Energy = -4.088245636068040E+04 SINGLE-FAMILY EXPONENT BASIS SET Exponent S+ P- P+ D- D+ F- F+ 7.2855149437E+07 o 2.0448582926E+07 o o 6.2373179614E+06 o o 2.0059674620E+06 o o 6.8770196893E+05 o o o 2.4850441596E+05 o o o 9.4337096463E+04 o o o 3.7474551431E+04 o o o o o 1.5519845858E+04 o o o o o 6.6810271826E+03 o o o o o 2.9830571888E+03 o o o o o o o 1.3795671792E+03 o o o o o o o 6.5935927101E+02 o o o o o o o 3.2527782887E+02 o o o o o o o 1.6540647828E+02 o o o o o o o 8.5776558327E+01 o o o o o o o 4.5404425057E+01 o o o o o o o 2.4408127729E+01 o o o o o o o 1.2955699933E+01 o o o o o o o 6.7622542309E+00 o o o o o o o 3.4688154770E+00 o o o o o o o 1.7059785571E+00 o o o o o o o 7.8774746734E-01 o o o o o o o 3.3311757013E-01 o o o o o o o 1.2492843326E-01 o o o o o 5.1436071372E-02 o 2.1534377872E-02 o NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 7.2855149437E+07 1.0000000000E+00 1.0000000000E+00 2 2.0448582926E+07 1.0000000000E+00 1.0000000000E+00 3 6.2373179614E+06 1.0000000000E+00 1.0000000000E+00 4 2.0059674620E+06 1.0000000000E+00 1.0000000000E+00 5 6.8770196893E+05 1.0000000000E+00 1.0000000000E+00 6 2.4850441596E+05 1.0000000000E+00 1.0000000000E+00 7 9.4337096463E+04 1.0000000000E+00 1.0000000000E+00 8 3.7474551431E+04 1.0000000000E+00 1.0000000000E+00 9 1.5519845858E+04 1.0000000000E+00 1.0000000000E+00 10 6.6810271826E+03 1.0000000000E+00 1.0000000000E+00 11 2.9830571888E+03 1.0000000000E+00 1.0000000000E+00 12 1.3795671792E+03 1.0000000000E+00 1.0000000000E+00 13 6.5935927101E+02 1.0000000000E+00 1.0000000000E+00 14 3.2527782887E+02 1.0000000000E+00 1.0000000000E+00 15 1.6540647828E+02 1.0000000000E+00 1.0000000000E+00 16 8.5776558327E+01 1.0000000000E+00 1.0000000000E+00 17 4.5404425057E+01 1.0000000000E+00 1.0000000000E+00 18 2.4408127729E+01 1.0000000000E+00 1.0000000000E+00 19 1.2955699933E+01 1.0000000000E+00 1.0000000000E+00 20 6.7622542309E+00 1.0000000000E+00 1.0000000000E+00 21 3.4688154770E+00 1.0000000000E+00 1.0000000000E+00 22 1.7059785571E+00 1.0000000000E+00 1.0000000000E+00 23 7.8774746734E-01 1.0000000000E+00 1.0000000000E+00 24 3.3311757013E-01 1.0000000000E+00 1.0000000000E+00 25 1.2492843326E-01 1.0000000000E+00 1.0000000000E+00 26 5.1436071372E-02 1.0000000000E+00 1.0000000000E+00 27 2.1534377872E-02 1.0000000000E+00 1.0000000000E+00 P- 1 2.0448582926E+07 1.0000000000E+00 1.0000000000E+00 2 6.2373179614E+06 1.0000000000E+00 1.0000000000E+00 3 2.0059674620E+06 1.0000000000E+00 1.0000000000E+00 4 6.8770196893E+05 1.0000000000E+00 1.0000000000E+00 5 2.4850441596E+05 1.0000000000E+00 1.0000000000E+00 6 9.4337096463E+04 1.0000000000E+00 1.0000000000E+00 7 3.7474551431E+04 1.0000000000E+00 1.0000000000E+00 8 1.5519845858E+04 1.0000000000E+00 1.0000000000E+00 9 6.6810271826E+03 1.0000000000E+00 1.0000000000E+00 10 2.9830571888E+03 1.0000000000E+00 1.0000000000E+00 11 1.3795671792E+03 1.0000000000E+00 1.0000000000E+00 12 6.5935927101E+02 1.0000000000E+00 1.0000000000E+00 13 3.2527782887E+02 1.0000000000E+00 1.0000000000E+00 14 1.6540647828E+02 1.0000000000E+00 1.0000000000E+00 15 8.5776558327E+01 1.0000000000E+00 1.0000000000E+00 16 4.5404425057E+01 1.0000000000E+00 1.0000000000E+00 17 2.4408127729E+01 1.0000000000E+00 1.0000000000E+00 18 1.2955699933E+01 1.0000000000E+00 1.0000000000E+00 19 6.7622542309E+00 1.0000000000E+00 1.0000000000E+00 20 3.4688154770E+00 1.0000000000E+00 1.0000000000E+00 21 1.7059785571E+00 1.0000000000E+00 1.0000000000E+00 22 7.8774746734E-01 1.0000000000E+00 1.0000000000E+00 23 3.3311757013E-01 1.0000000000E+00 1.0000000000E+00 24 1.2492843326E-01 1.0000000000E+00 1.0000000000E+00 P+ 1 6.8770196893E+05 1.0000000000E+00 1.0000000000E+00 2 2.4850441596E+05 1.0000000000E+00 1.0000000000E+00 3 9.4337096463E+04 1.0000000000E+00 1.0000000000E+00 4 3.7474551431E+04 1.0000000000E+00 1.0000000000E+00 5 1.5519845858E+04 1.0000000000E+00 1.0000000000E+00 6 6.6810271826E+03 1.0000000000E+00 1.0000000000E+00 7 2.9830571888E+03 1.0000000000E+00 1.0000000000E+00 8 1.3795671792E+03 1.0000000000E+00 1.0000000000E+00 9 6.5935927101E+02 1.0000000000E+00 1.0000000000E+00 10 3.2527782887E+02 1.0000000000E+00 1.0000000000E+00 11 1.6540647828E+02 1.0000000000E+00 1.0000000000E+00 12 8.5776558327E+01 1.0000000000E+00 1.0000000000E+00 13 4.5404425057E+01 1.0000000000E+00 1.0000000000E+00 14 2.4408127729E+01 1.0000000000E+00 1.0000000000E+00 15 1.2955699933E+01 1.0000000000E+00 1.0000000000E+00 16 6.7622542309E+00 1.0000000000E+00 1.0000000000E+00 17 3.4688154770E+00 1.0000000000E+00 1.0000000000E+00 18 1.7059785571E+00 1.0000000000E+00 1.0000000000E+00 19 7.8774746734E-01 1.0000000000E+00 1.0000000000E+00 20 3.3311757013E-01 1.0000000000E+00 1.0000000000E+00 21 1.2492843326E-01 1.0000000000E+00 1.0000000000E+00 D- 1 3.7474551431E+04 1.0000000000E+00 1.0000000000E+00 2 1.5519845858E+04 1.0000000000E+00 1.0000000000E+00 3 6.6810271826E+03 1.0000000000E+00 1.0000000000E+00 4 2.9830571888E+03 1.0000000000E+00 1.0000000000E+00 5 1.3795671792E+03 1.0000000000E+00 1.0000000000E+00 6 6.5935927101E+02 1.0000000000E+00 1.0000000000E+00 7 3.2527782887E+02 1.0000000000E+00 1.0000000000E+00 8 1.6540647828E+02 1.0000000000E+00 1.0000000000E+00 9 8.5776558327E+01 1.0000000000E+00 1.0000000000E+00 10 4.5404425057E+01 1.0000000000E+00 1.0000000000E+00 11 2.4408127729E+01 1.0000000000E+00 1.0000000000E+00 12 1.2955699933E+01 1.0000000000E+00 1.0000000000E+00 13 6.7622542309E+00 1.0000000000E+00 1.0000000000E+00 14 3.4688154770E+00 1.0000000000E+00 1.0000000000E+00 15 1.7059785571E+00 1.0000000000E+00 1.0000000000E+00 16 7.8774746734E-01 1.0000000000E+00 1.0000000000E+00 17 3.3311757013E-01 1.0000000000E+00 1.0000000000E+00 18 1.2492843326E-01 1.0000000000E+00 1.0000000000E+00 D+ 1 3.7474551431E+04 1.0000000000E+00 1.0000000000E+00 2 1.5519845858E+04 1.0000000000E+00 1.0000000000E+00 3 6.6810271826E+03 1.0000000000E+00 1.0000000000E+00 4 2.9830571888E+03 1.0000000000E+00 1.0000000000E+00 5 1.3795671792E+03 1.0000000000E+00 1.0000000000E+00 6 6.5935927101E+02 1.0000000000E+00 1.0000000000E+00 7 3.2527782887E+02 1.0000000000E+00 1.0000000000E+00 8 1.6540647828E+02 1.0000000000E+00 1.0000000000E+00 9 8.5776558327E+01 1.0000000000E+00 1.0000000000E+00 10 4.5404425057E+01 1.0000000000E+00 1.0000000000E+00 11 2.4408127729E+01 1.0000000000E+00 1.0000000000E+00 12 1.2955699933E+01 1.0000000000E+00 1.0000000000E+00 13 6.7622542309E+00 1.0000000000E+00 1.0000000000E+00 14 3.4688154770E+00 1.0000000000E+00 1.0000000000E+00 15 1.7059785571E+00 1.0000000000E+00 1.0000000000E+00 16 7.8774746734E-01 1.0000000000E+00 1.0000000000E+00 17 3.3311757013E-01 1.0000000000E+00 1.0000000000E+00 18 1.2492843326E-01 1.0000000000E+00 1.0000000000E+00 F- 1 2.9830571888E+03 1.0000000000E+00 1.0000000000E+00 2 1.3795671792E+03 1.0000000000E+00 1.0000000000E+00 3 6.5935927101E+02 1.0000000000E+00 1.0000000000E+00 4 3.2527782887E+02 1.0000000000E+00 1.0000000000E+00 5 1.6540647828E+02 1.0000000000E+00 1.0000000000E+00 6 8.5776558327E+01 1.0000000000E+00 1.0000000000E+00 7 4.5404425057E+01 1.0000000000E+00 1.0000000000E+00 8 2.4408127729E+01 1.0000000000E+00 1.0000000000E+00 9 1.2955699933E+01 1.0000000000E+00 1.0000000000E+00 10 6.7622542309E+00 1.0000000000E+00 1.0000000000E+00 11 3.4688154770E+00 1.0000000000E+00 1.0000000000E+00 12 1.7059785571E+00 1.0000000000E+00 1.0000000000E+00 13 7.8774746734E-01 1.0000000000E+00 1.0000000000E+00 14 3.3311757013E-01 1.0000000000E+00 1.0000000000E+00 F+ 1 2.9830571888E+03 1.0000000000E+00 1.0000000000E+00 2 1.3795671792E+03 1.0000000000E+00 1.0000000000E+00 3 6.5935927101E+02 1.0000000000E+00 1.0000000000E+00 4 3.2527782887E+02 1.0000000000E+00 1.0000000000E+00 5 1.6540647828E+02 1.0000000000E+00 1.0000000000E+00 6 8.5776558327E+01 1.0000000000E+00 1.0000000000E+00 7 4.5404425057E+01 1.0000000000E+00 1.0000000000E+00 8 2.4408127729E+01 1.0000000000E+00 1.0000000000E+00 9 1.2955699933E+01 1.0000000000E+00 1.0000000000E+00 10 6.7622542309E+00 1.0000000000E+00 1.0000000000E+00 11 3.4688154770E+00 1.0000000000E+00 1.0000000000E+00 12 1.7059785571E+00 1.0000000000E+00 1.0000000000E+00 13 7.8774746734E-01 1.0000000000E+00 1.0000000000E+00 14 3.3311757013E-01 1.0000000000E+00 1.0000000000E+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ -2.9861393E+03 -5.3218990E+02 -1.2808916E+02 -2.9139488E+01 -4.6840899E+00 -2.9144995E-01 ------------ ------------ ------------ ------------ ------------ ------------ *** Large-Component *** 1 1.4436288E-04 -5.6051519E-05 2.6845183E-05 -1.3412710E-05 -5.7906347E-06 -1.5878439E-06 2 3.9231488E-04 -1.5281446E-04 7.3224008E-05 -3.6586174E-05 -1.5793195E-05 -4.3301324E-06 3 9.4460908E-04 -3.6956404E-04 1.7721888E-04 -8.8572859E-05 -3.8243659E-05 -1.0487203E-05 4 2.0396135E-03 -8.0361292E-04 3.8577431E-04 -1.9283121E-04 -8.3244312E-05 -2.2823201E-05 5 4.3462511E-03 -1.7291816E-03 8.3146084E-04 -4.1585118E-04 -1.7959844E-04 -4.9254106E-05 6 9.1957174E-03 -3.7062246E-03 1.7855742E-03 -8.9323922E-04 -3.8563842E-04 -1.0572438E-04 7 1.9541035E-02 -8.0070840E-03 3.8684986E-03 -1.9372279E-03 -8.3703724E-04 -2.2959628E-04 8 4.1359633E-02 -1.7314471E-02 8.3926016E-03 -4.2040261E-03 -1.8151934E-03 -4.9757705E-04 9 8.5359859E-02 -3.6897551E-02 1.7987953E-02 -9.0293107E-03 -3.9047938E-03 -1.0714449E-03 10 1.6354372E-01 -7.4628080E-02 3.6714692E-02 -1.8452941E-02 -7.9704823E-03 -2.1843291E-03 11 2.6564432E-01 -1.3401305E-01 6.7208858E-02 -3.3989580E-02 -1.4736861E-02 -4.0474910E-03 12 3.0967594E-01 -1.8286253E-01 9.4473542E-02 -4.8004360E-02 -2.0751342E-02 -5.6805340E-03 13 1.9333768E-01 -1.0286922E-01 5.2101990E-02 -2.6641562E-02 -1.1722479E-02 -3.2532481E-03 14 3.8612759E-02 2.3480866E-01 -1.8132541E-01 1.0242684E-01 4.5964061E-02 1.2759710E-02 15 1.8333853E-03 5.4671966E-01 -5.3226219E-01 3.1634736E-01 1.4139552E-01 3.8807745E-02 16 -6.6042253E-04 3.3628945E-01 -3.8456613E-01 2.5516204E-01 1.2142295E-01 3.4276168E-02 17 5.8506804E-04 4.3927511E-02 5.2860980E-01 -5.1218539E-01 -2.6730818E-01 -7.6611097E-02 18 -5.1303906E-04 3.2491838E-03 7.3497864E-01 -9.7837807E-01 -5.2426150E-01 -1.4704207E-01 19 3.4928543E-04 -1.6038457E-03 1.6630599E-01 1.5728625E-01 1.1554305E-01 2.9917179E-02 20 -2.1130371E-04 8.0959748E-04 9.2715128E-03 9.9449459E-01 9.4429478E-01 3.0609690E-01 21 1.2057463E-04 -5.1907700E-04 -1.0003544E-03 3.4323126E-01 4.2450874E-01 1.3224550E-01 22 -6.0338583E-05 2.6544962E-04 7.2752837E-04 4.6790404E-03 -8.7194173E-01 -3.7097059E-01 23 2.6971167E-05 -1.1402113E-04 -4.6504044E-04 4.2192313E-03 -6.2404543E-01 -3.9384854E-01 24 -1.1508051E-05 4.9809056E-05 1.8470359E-04 -1.2791216E-03 -5.2706290E-02 6.0794971E-02 25 5.3051405E-06 -2.2944801E-05 -8.8909357E-05 6.1615470E-04 -2.7736967E-03 6.0895124E-01 26 -2.6082371E-06 1.1268253E-05 4.4482080E-05 -3.0844674E-04 8.1221084E-04 4.8409343E-01 27 7.6522395E-07 -3.3131415E-06 -1.2989236E-05 8.8670026E-05 -3.7460178E-04 4.4110511E-02 *** Small-Component *** 28 1.6105397E-04 -6.2393354E-05 2.9874418E-05 -1.4928176E-05 -6.4471416E-06 -1.7683483E-06 29 6.6572152E-04 -2.5787712E-04 1.2344755E-04 -6.1657446E-05 -2.6607579E-05 -7.2937287E-06 30 1.5768989E-03 -6.1124912E-04 2.9269307E-04 -1.4625480E-04 -6.3159698E-05 -1.7322726E-05 31 3.3036108E-03 -1.2814988E-03 6.1359872E-04 -3.0647808E-04 -1.3225241E-04 -3.6252047E-05 32 6.3971169E-03 -2.4857609E-03 1.1908116E-03 -5.9512394E-04 -2.5703140E-04 -7.0500617E-05 33 1.1850075E-02 -4.6174588E-03 2.2125530E-03 -1.1052487E-03 -4.7690506E-04 -1.3071482E-04 34 2.0924090E-02 -8.2030554E-03 3.9359778E-03 -1.9679885E-03 -8.5017441E-04 -2.3322309E-04 35 3.5150627E-02 -1.3944485E-02 6.7028493E-03 -3.3505332E-03 -1.4457053E-03 -3.9620470E-04 36 5.5149328E-02 -2.2437905E-02 1.0839305E-02 -5.4295278E-03 -2.3471707E-03 -6.4406518E-04 37 7.7741069E-02 -3.3275125E-02 1.6217234E-02 -8.1321607E-03 -3.5102607E-03 -9.6181968E-04 38 9.0851628E-02 -4.3001051E-02 2.1377405E-02 -1.0789404E-02 -4.6760625E-03 -1.2842665E-03 39 7.5340671E-02 -4.1944112E-02 2.1526706E-02 -1.0921670E-02 -4.7193530E-03 -1.2917724E-03 40 3.3328934E-02 -1.7234634E-02 8.8076472E-03 -4.5134273E-03 -1.9855938E-03 -5.5077266E-04 41 4.7337831E-03 2.6204719E-02 -1.9980502E-02 1.1257645E-02 5.0502236E-03 1.4021266E-03 42 1.5900070E-04 4.4594460E-02 -4.2979592E-02 2.5496604E-02 1.1390761E-02 3.1260286E-03 43 -4.1539737E-05 1.9884655E-02 -2.2633274E-02 1.5015107E-02 7.1433287E-03 2.0161898E-03 44 2.6946957E-05 1.8943351E-03 2.2443712E-02 -2.1686822E-02 -1.1312441E-02 -3.2421023E-03 45 -1.7259443E-05 1.0235066E-04 2.2998396E-02 -3.0551565E-02 -1.6367162E-02 -4.5904707E-03 46 8.5779562E-06 -3.6808993E-05 3.7926211E-03 3.5592883E-03 2.6119000E-03 6.7556914E-04 47 -3.7534642E-06 1.3413796E-05 1.5361985E-04 1.6348353E-02 1.5514648E-02 5.0287234E-03 48 1.5309995E-06 -6.1417369E-06 -1.2291910E-05 4.0429543E-03 4.9988329E-03 1.5574594E-03 49 -5.3624352E-07 2.1955852E-06 6.2552256E-06 3.8522559E-05 -7.1974370E-03 -3.0618800E-03 50 1.6237181E-07 -6.3702435E-07 -2.7186937E-06 2.3731538E-05 -3.5006207E-03 -2.2091406E-03 51 -4.4765472E-08 1.7925755E-07 7.1924771E-07 -4.6896796E-06 -1.9227067E-04 2.2172760E-04 52 1.2490370E-08 -4.9662621E-08 -2.1933161E-07 1.3867172E-06 -6.1931309E-06 1.3602207E-03 53 -3.8663703E-09 1.5196041E-08 7.4208220E-08 -4.4717518E-07 1.1627705E-06 6.9384209E-04 54 7.0785011E-10 -2.7326995E-09 -1.5399986E-08 8.3830421E-08 -3.4694378E-07 4.0908074E-05 2P- 3P- 4P- 5P- -5.0927912E+02 -1.1784783E+02 -2.4738271E+01 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