****************************************************************************** Yttrium [Kr]5s(2)4d(1) Nuclear Charge = 39.0000000000 Atomic Mass = 89.0000000000 Nuclear Radius = 1.049656d-04 Speed of Light = 137.0359895000 S+ P- P+ D- D+ Number of Closed Shells 5 3 3 1 1 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 2 0.60000000 0.0 0.0 0.0 0.0 1.0 * Energies Total Energy = -3.38376017273476d+03 Mass Energy = -3.38368881253429d+03 Kinetic Energy = 6.87583954362618d+03 Potential Energy = -6.87591090382665d+03 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 3.9743858794d+07 1.0000000000d+00 1.0000000000d+00 2 6.5179662605d+06 1.0000000000d+00 1.0000000000d+00 3 1.4606221479d+06 1.0000000000d+00 1.0000000000d+00 4 3.8955935474d+05 1.0000000000d+00 1.0000000000d+00 5 1.1848230654d+05 1.0000000000d+00 1.0000000000d+00 6 3.9862963210d+04 1.0000000000d+00 1.0000000000d+00 7 1.4561148839d+04 1.0000000000d+00 1.0000000000d+00 8 5.6985268475d+03 1.0000000000d+00 1.0000000000d+00 9 2.3625299978d+03 1.0000000000d+00 1.0000000000d+00 10 1.0281477564d+03 1.0000000000d+00 1.0000000000d+00 11 4.6623584198d+02 1.0000000000d+00 1.0000000000d+00 12 2.1883241242d+02 1.0000000000d+00 1.0000000000d+00 13 1.0527200906d+02 1.0000000000d+00 1.0000000000d+00 14 4.8536176030d+01 1.0000000000d+00 1.0000000000d+00 15 2.3734303936d+01 1.0000000000d+00 1.0000000000d+00 16 1.1487555168d+01 1.0000000000d+00 1.0000000000d+00 17 5.4173431679d+00 1.0000000000d+00 1.0000000000d+00 18 2.5940585177d+00 1.0000000000d+00 1.0000000000d+00 19 8.3466015532d-01 1.0000000000d+00 1.0000000000d+00 20 3.6640210917d-01 1.0000000000d+00 1.0000000000d+00 21 6.7743088766d-02 1.0000000000d+00 1.0000000000d+00 22 2.7330808652d-02 1.0000000000d+00 1.0000000000d+00 P- 1 2.5716997926d+05 1.0000000000d+00 1.0000000000d+00 2 3.7873829027d+04 1.0000000000d+00 1.0000000000d+00 3 8.5211716603d+03 1.0000000000d+00 1.0000000000d+00 4 2.4816951104d+03 1.0000000000d+00 1.0000000000d+00 5 8.6420182840d+02 1.0000000000d+00 1.0000000000d+00 6 3.4008274653d+02 1.0000000000d+00 1.0000000000d+00 7 1.4575994051d+02 1.0000000000d+00 1.0000000000d+00 8 6.6054002407d+01 1.0000000000d+00 1.0000000000d+00 9 3.1067896922d+01 1.0000000000d+00 1.0000000000d+00 10 1.4650690369d+01 1.0000000000d+00 1.0000000000d+00 11 6.8414534168d+00 1.0000000000d+00 1.0000000000d+00 12 3.1755195835d+00 1.0000000000d+00 1.0000000000d+00 13 1.2819865361d+00 1.0000000000d+00 1.0000000000d+00 14 5.5863300365d-01 1.0000000000d+00 1.0000000000d+00 15 2.2350514615d-01 1.0000000000d+00 1.0000000000d+00 P+ 1 3.3961970589d+04 1.0000000000d+00 1.0000000000d+00 2 7.6450325235d+03 1.0000000000d+00 1.0000000000d+00 3 2.4019555341d+03 1.0000000000d+00 1.0000000000d+00 4 8.9681533916d+02 1.0000000000d+00 1.0000000000d+00 5 3.7331544630d+02 1.0000000000d+00 1.0000000000d+00 6 1.6765107138d+02 1.0000000000d+00 1.0000000000d+00 7 7.9268710224d+01 1.0000000000d+00 1.0000000000d+00 8 3.8871632408d+01 1.0000000000d+00 1.0000000000d+00 9 1.9434032281d+01 1.0000000000d+00 1.0000000000d+00 10 9.5195559206d+00 1.0000000000d+00 1.0000000000d+00 11 4.6684041654d+00 1.0000000000d+00 1.0000000000d+00 12 2.2901108636d+00 1.0000000000d+00 1.0000000000d+00 13 1.0195549780d+00 1.0000000000d+00 1.0000000000d+00 14 4.5150836944d-01 1.0000000000d+00 1.0000000000d+00 15 1.8349714005d-01 1.0000000000d+00 1.0000000000d+00 D- 1 1.2103752190d+03 1.0000000000d+00 1.0000000000d+00 2 3.3866051069d+02 1.0000000000d+00 1.0000000000d+00 3 1.2662010003d+02 1.0000000000d+00 1.0000000000d+00 4 5.4173494054d+01 1.0000000000d+00 1.0000000000d+00 5 2.4990693988d+01 1.0000000000d+00 1.0000000000d+00 6 1.2010098670d+01 1.0000000000d+00 1.0000000000d+00 7 5.8197518051d+00 1.0000000000d+00 1.0000000000d+00 8 2.8030790828d+00 1.0000000000d+00 1.0000000000d+00 9 1.2888946489d+00 1.0000000000d+00 1.0000000000d+00 10 5.1591179221d-01 1.0000000000d+00 1.0000000000d+00 11 1.9366757534d-01 1.0000000000d+00 1.0000000000d+00 12 6.6893477634d-02 1.0000000000d+00 1.0000000000d+00 D+ 1 9.8957621207d+02 1.0000000000d+00 1.0000000000d+00 2 2.9564696223d+02 1.0000000000d+00 1.0000000000d+00 3 1.1422532539d+02 1.0000000000d+00 1.0000000000d+00 4 4.9810076295d+01 1.0000000000d+00 1.0000000000d+00 5 2.3280047271d+01 1.0000000000d+00 1.0000000000d+00 6 1.1271033811d+01 1.0000000000d+00 1.0000000000d+00 7 5.4892359465d+00 1.0000000000d+00 1.0000000000d+00 8 2.6510073611d+00 1.0000000000d+00 1.0000000000d+00 9 1.2174433734d+00 1.0000000000d+00 1.0000000000d+00 10 4.9102698054d-01 1.0000000000d+00 1.0000000000d+00 11 1.8587041444d-01 1.0000000000d+00 1.0000000000d+00 12 6.4781183967d-02 1.0000000000d+00 1.0000000000d+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ -6.3006761d+02 -8.8905294d+01 -1.5317153d+01 -2.2389252d+00 -2.0116285d-01 ------------ ------------ ------------ ------------ ------------ *** Large Component *** 1 1.9849485d-05 -6.5265545d-06 -2.6981958d-06 -9.9351813d-07 2.6689305d-07 2 6.9258165d-05 -2.2833550d-05 -9.4440401d-06 -3.4752698d-06 9.3334716d-07 3 2.1744849d-04 -7.1894468d-05 -2.9742683d-05 -1.0957626d-05 2.9440959d-06 4 6.5408215d-04 -2.1726955d-04 -8.9960027d-05 -3.3090075d-05 8.8852079d-06 5 1.9394418d-03 -6.4654562d-04 -2.6773952d-04 -9.8734889d-05 2.6536484d-05 6 5.6360859d-03 -1.8918478d-03 -7.8450368d-04 -2.8835908d-04 7.7404214d-05 7 1.5777399d-02 -5.3363639d-03 -2.2138047d-03 -8.1756235d-04 2.1983178d-04 8 4.1567383d-02 -1.4358385d-02 -5.9782125d-03 -2.1960125d-03 5.8924568d-04 9 9.9834294d-02 -3.5822758d-02 -1.4978631d-02 -5.5482267d-03 1.4930149d-03 10 2.0549975d-01 -8.0734077d-02 -3.4226079d-02 -1.2582257d-02 3.3747188d-03 11 3.2397816d-01 -1.5093841d-01 -6.5489360d-02 -2.4510003d-02 6.6108184d-03 12 3.1304566d-01 -2.0010245d-01 -9.1427590d-02 -3.3716872d-02 9.0270432d-03 13 1.2741946d-01 -5.5008046d-02 -2.5442126d-02 -1.0816426d-02 3.0339450d-03 14 1.0329177d-02 4.0558134d-01 2.5854002d-01 1.0584468d-01 -2.9028570d-02 15 1.5479672d-04 5.7203578d-01 5.3490880d-01 2.2004902d-01 -5.9594523d-02 16 -1.1058141d-04 1.8170341d-01 7.3634168d-02 4.4206198d-02 -1.3689163d-02 17 9.9334521d-06 6.9476806d-03 -7.3295874d-01 -4.7214901d-01 1.3962703d-01 18 -3.1486085d-05 1.6703652d-03 -5.2218539d-01 -5.1193249d-01 1.5656638d-01 19 1.2684601d-05 -4.2527089d-04 -3.3069417d-02 7.0722460d-01 -2.7484183d-01 20 -3.9336059d-06 1.1573169d-04 5.2247379d-03 6.1811987d-01 -4.0481770d-01 21 1.2215015d-06 -3.7505046d-05 -1.2311093d-03 2.0977987d-02 6.7239275d-01 22 -5.5254532d-07 1.6885100d-05 5.4060932d-04 -6.2564562d-03 5.1575895d-01 *** Small Component *** 23 5.4589220d-05 -1.7913499d-05 -7.4030881d-06 -2.7278133d-06 7.3297892d-07 24 2.0246043d-04 -6.6494970d-05 -2.7491252d-05 -1.0108223d-05 2.7139903d-06 25 5.3207165d-04 -1.7462767d-04 -7.2165582d-05 -2.6602402d-05 7.1493608d-06 26 1.2535816d-03 -4.1211677d-04 -1.7041773d-04 -6.2626832d-05 1.6811428d-05 27 2.7063191d-03 -8.8968803d-04 -3.6771913d-04 -1.3564203d-04 3.6462207d-05 28 5.4672700d-03 -1.8062158d-03 -7.4747210d-04 -2.7452105d-04 7.3673245d-05 29 1.0361476d-02 -3.4438675d-03 -1.4253631d-03 -5.2637038d-04 1.4154497d-04 30 1.8315486d-02 -6.2162094d-03 -2.5823192d-03 -9.4796549d-04 2.5432509d-04 31 2.9550296d-02 -1.0421633d-02 -4.3478593d-03 -1.6101709d-03 4.3329947d-04 32 4.1146103d-02 -1.5904232d-02 -6.7287568d-03 -2.4724913d-03 6.6309200d-04 33 4.4320679d-02 -2.0339969d-02 -8.8094445d-03 -3.2962674d-03 8.8905324d-04 34 2.9572456d-02 -1.8655531d-02 -8.5128812d-03 -3.1387173d-03 8.4030480d-04 35 8.3795313d-03 -3.6302373d-03 -1.6870514d-03 -7.1570527d-04 2.0059048d-04 36 4.6178167d-04 1.7826778d-02 1.1337585d-02 4.6402037d-03 -1.2725771d-03 37 4.6321963d-06 1.7637832d-02 1.6463825d-02 6.7715934d-03 -1.8338763d-03 38 -2.3380045d-06 3.8988457d-03 1.5840613d-03 9.5056610d-04 -2.9423611d-04 39 1.2120924d-07 1.0289334d-04 -1.0781016d-02 -6.9424814d-03 2.0529780d-03 40 -3.0986368d-07 1.6800399d-05 -5.3169305d-03 -5.2111708d-03 1.5937560d-03 41 6.9207574d-08 -2.3820957d-06 -1.9095694d-04 4.0831356d-03 -1.5867153d-03 42 -1.3054174d-08 4.0922195d-07 1.9975825d-05 2.3646794d-03 -1.5486050d-03 43 1.4596701d-09 -5.2957083d-08 -2.0208567d-06 3.4500551d-05 1.1059894d-03 44 -3.0704702d-10 1.3424397d-08 5.6266970d-07 -6.5336041d-06 5.3885305d-04 2P- 3P- 4P- -8.0850310d+01 -1.2294984d+01 -1.3429674d+00 ------------ ------------ ------------ *** Large Component *** 1 1.2410805d-04 -5.2434445d-05 1.7632741d-05 2 4.4003183d-04 -1.8608506d-04 6.2633757d-05 3 1.6058326d-03 -6.8064376d-04 2.2873270d-04 4 6.3533787d-03 -2.7077712d-03 9.1372987d-04 5 2.4470071d-02 -1.0542585d-02 3.5478478d-03 6 8.1200961d-02 -3.5878392d-02 1.2184704d-02 7 2.0902055d-01 -9.6437991d-02 3.2759597d-02 8 3.6901830d-01 -1.8121346d-01 6.2829574d-02 9 3.5950724d-01 -1.6678470d-01 5.5614967d-02 10 1.3090337d-01 1.5000352d-01 -6.7757390d-02 11 8.7458245d-03 5.2969612d-01 -2.4825349d-01 12 1.5568744d-03 4.1268252d-01 -1.9879429d-01 13 -4.3258324d-04 5.9806002d-02 3.3820732d-01 14 2.0785818d-04 -4.4099591d-03 6.2426272d-01 15 -6.2371374d-05 1.2163250d-03 2.2287374d-01 *** Small Component *** 16 3.1132018d-05 -1.3170159d-05 4.4210753d-06 17 1.5131390d-04 -6.4116099d-05 2.1629678d-05 18 5.9089704d-04 -2.5079296d-04 8.4187873d-05 19 1.9240149d-03 -8.2061072d-04 2.7711711d-04 20 5.2157282d-03 -2.2477204d-03 7.5623610d-04 21 1.1635758d-02 -5.1421967d-03 1.7466073d-03 22 2.0156497d-02 -9.3037480d-03 3.1604289d-03 23 2.4223353d-02 -1.1905500d-02 4.1284617d-03 24 1.6230657d-02 -7.5470321d-03 2.5175076d-03 25 4.0160079d-03 4.6900297d-03 -2.1159180d-03 26 1.4219578d-04 1.1307312d-02 -5.2976067d-03 27 -3.8149503d-06 6.0032371d-03 -2.8916169d-03 28 -2.1130318d-05 5.5395430d-04 3.1226607d-03 29 -3.3981780d-06 -2.6549300d-05 3.8063966d-03 30 -7.7716570d-06 5.2742295d-06 8.5904240d-04 2P+ 3P+ 4P+ -7.8009032d+01 -1.1832474d+01 -1.2854039d+00 ------------ ------------ ------------ *** Large Component *** 1 8.7970536d-05 -3.7373645d-05 1.2515055d-05 2 7.2324279d-04 -3.0819692d-04 1.0373285d-04 3 4.0510599d-03 -1.7311968d-03 5.8009552d-04 4 1.7459761d-02 -7.5434793d-03 2.5446157d-03 5 5.9884157d-02 -2.6389665d-02 8.8820897d-03 6 1.5951827d-01 -7.3157203d-02 2.4921687d-02 7 3.0775664d-01 -1.4864566d-01 5.0683517d-02 8 3.7316611d-01 -1.8907462d-01 6.5931476d-02 9 2.1820709d-01 -2.0418565d-02 -1.8321961d-03 10 4.2408800d-02 3.5373340d-01 -1.5197599d-01 11 1.4461591d-03 5.1558320d-01 -2.6435720d-01 12 5.8655024d-04 2.3216675d-01 -5.6816530d-02 13 -1.4350588d-04 2.1126465d-02 4.5400443d-01 14 4.7385552d-05 -1.1559314d-04 5.5655426d-01 15 -1.3589650d-05 5.9134520d-05 1.5075148d-01 *** Small Component *** 16 1.0052028d-04 -4.2607433d-05 1.4255077d-05 17 4.5539543d-04 -1.9361144d-04 6.5159539d-05 18 1.5206106d-03 -6.4826265d-04 2.1711444d-04 19 4.1320337d-03 -1.7812804d-03 6.0071457d-04 20 9.2961632d-03 -4.0880499d-03 1.3754521d-03 21 1.6741974d-02 -7.6641419d-03 2.6102242d-03 22 2.2309886d-02 -1.0758945d-02 3.6676182d-03 23 1.8988890d-02 -9.6100735d-03 3.3507048d-03 24 7.8598748d-03 -7.4137791d-04 -6.2703698d-05 25 1.0693107d-03 8.9006914d-03 -3.8231579d-03 26 2.5563678d-05 9.0894580d-03 -4.6594949d-03 27 7.2254430d-06 2.8672380d-03 -7.0184154d-04 28 -1.1726404d-06 1.7406945d-04 3.7399939d-03 29 2.5520229d-07 -6.2662483d-07 3.0511795d-03 30 -4.6091021d-08 2.0451504d-07 5.2687624d-04 3D- 4D- -6.5331380d+00 -2.3246243d-01 ------------ ------------ *** Large Component *** 1 3.7844321d-04 -7.9346468d-05 2 3.4012126d-03 -7.2058073d-04 3 1.8747674d-02 -3.9562486d-03 4 6.8933225d-02 -1.4755080d-02 5 1.7885036d-01 -3.8359631d-02 6 3.1267274d-01 -6.6673919d-02 7 3.6610439d-01 -7.1892813d-02 8 2.4900610d-01 -2.3272257d-02 9 6.8933339d-02 1.6001789d-01 10 3.4420620d-03 3.9406008d-01 11 1.7427552d-04 4.5989879d-01 12 -1.8482360d-05 2.4646029d-01 *** Small Component *** 13 1.0288151d-04 -2.1550721d-05 14 5.6877210d-04 -1.2052629d-04 15 1.9897200d-03 -4.1985427d-04 16 4.8526335d-03 -1.0387334d-03 17 8.5951205d-03 -1.8435206d-03 18 1.0440389d-02 -2.2265076d-03 19 8.5172268d-03 -1.6726966d-03 20 4.0213552d-03 -3.7594636d-04 21 7.5400578d-04 1.7535107d-03 22 2.3303344d-05 2.7322005d-03 23 5.7124946d-07 1.9537334d-03 24 -1.0633310d-07 6.1533670d-04 3D+ 4D+ -6.4510274d+00 -2.3040547d-01 ------------ ------------ *** Large Component *** 1 4.2384312d-04 -8.8583271d-05 2 3.9220492d-03 -8.2789449d-04 3 2.1016141d-02 -4.4239307d-03 4 7.4832229d-02 -1.5968823d-02 5 1.8767166d-01 -4.0152300d-02 6 3.1787436d-01 -6.7283959d-02 7 3.6225402d-01 -7.0668675d-02 8 2.3708424d-01 -1.6260804d-02 9 6.1792694d-02 1.6875010d-01 10 2.6813647d-03 3.9589306d-01 11 2.3937448d-04 4.5383614d-01 12 -3.6464277d-05 2.3899197d-01 *** Small Component *** 13 1.2356232d-04 -2.5815458d-05 14 6.4027423d-04 -1.3513341d-04 15 2.1521217d-03 -4.5294136d-04 16 5.0815605d-03 -1.0842243d-03 17 8.7302456d-03 -1.8675932d-03 18 1.0297657d-02 -2.1794749d-03 19 8.1925089d-03 -1.5980666d-03 20 3.7267908d-03 -2.5570024d-04 21 6.5825903d-04 1.7972963d-03 22 1.8145316d-05 2.6779761d-03 23 9.9440695d-07 1.8888088d-03 24 -8.9012059d-08 5.8720946d-04 * Radial Moments Sym Orb S+ 1 3.37513d+03 4.01259d+01 3.80744d-02 1.95446d-03 1.26455d-04 9.88728d-06 2 3.62901d+02 9.08676d+00 1.66685d-01 3.28251d-02 7.37102d-03 1.86877d-03 3 6.34507d+01 3.06214d+00 4.71415d-01 2.54770d-01 1.52844d-01 1.01179d-01 4 8.97730d+00 1.03670d+00 1.28637d+00 1.87361d+00 3.02042d+00 5.36936d+00 5 7.00158d-01 2.98280d-01 4.21016d+00 2.02698d+01 1.09819d+02 6.64448d+02 P- 1 1.17001d+02 9.02406d+00 1.43009d-01 2.51050d-02 5.24192d-03 1.27352d-03 2 2.01312d+01 2.94724d+00 4.70314d-01 2.57781d-01 1.58909d-01 1.09269d-01 3 2.57982d+00 9.15795d-01 1.44185d+00 2.38320d+00 4.42033d+00 9.15291d+00 P+ 1 1.02252d+02 8.65850d+00 1.47235d-01 2.64847d-02 5.65334d-03 1.40229d-03 2 1.77092d+01 2.86259d+00 4.80139d-01 2.68465d-01 1.68780d-01 1.18320d-01 3 2.28690d+00 8.93812d-01 1.47210d+00 2.48532d+00 4.71314d+00 9.99546d+00 D- 1 8.93179d+00 2.63780d+00 4.70506d-01 2.67872d-01 1.80860d-01 1.42465d-01 2 5.47367d-01 5.33993d-01 2.49603d+00 7.64592d+00 2.80731d+01 1.20929d+02 D+ 1 8.75575d+00 2.61539d+00 4.74001d-01 2.71722d-01 1.84670d-01 1.46400d-01 2 5.35212d-01 5.29206d-01 2.51666d+00 7.77221d+00 2.87751d+01 1.25047d+02 ****************************************************************************** Zirconium [Kr]5s(2)4d(2) Nuclear Charge = 40.0000000000 Atomic Mass = 90.0000000000 Nuclear Radius = 1.053053d-04 Speed of Light = 137.0359895000 S+ P- P+ D- D+ Number of Closed Shells 5 3 3 1 1 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 2 0.53333333 0.0 0.0 0.0 1.0 1.0 3 0.33333333 0.0 0.0 0.0 0.0 2.0 * Energies Total Energy = -3.59708155086715d+03 Mass Energy = -3.59700002055535d+03 Kinetic Energy = 7.31529390994059d+03 Potential Energy = -7.31537544025238d+03 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 4.0810876680d+07 1.0000000000d+00 1.0000000000d+00 2 6.8207219627d+06 1.0000000000d+00 1.0000000000d+00 3 1.5486765188d+06 1.0000000000d+00 1.0000000000d+00 4 4.1596687234d+05 1.0000000000d+00 1.0000000000d+00 5 1.2695150022d+05 1.0000000000d+00 1.0000000000d+00 6 4.2787952107d+04 1.0000000000d+00 1.0000000000d+00 7 1.5648290480d+04 1.0000000000d+00 1.0000000000d+00 8 6.1254951015d+03 1.0000000000d+00 1.0000000000d+00 9 2.5393776294d+03 1.0000000000d+00 1.0000000000d+00 10 1.1050322823d+03 1.0000000000d+00 1.0000000000d+00 11 5.0107231787d+02 1.0000000000d+00 1.0000000000d+00 12 2.3522103201d+02 1.0000000000d+00 1.0000000000d+00 13 1.1326001536d+02 1.0000000000d+00 1.0000000000d+00 14 5.2063811850d+01 1.0000000000d+00 1.0000000000d+00 15 2.5494083821d+01 1.0000000000d+00 1.0000000000d+00 16 1.2388909238d+01 1.0000000000d+00 1.0000000000d+00 17 5.8476162452d+00 1.0000000000d+00 1.0000000000d+00 18 2.8213342694d+00 1.0000000000d+00 1.0000000000d+00 19 9.3702936266d-01 1.0000000000d+00 1.0000000000d+00 20 4.1265988624d-01 1.0000000000d+00 1.0000000000d+00 21 7.7545867921d-02 1.0000000000d+00 1.0000000000d+00 22 3.0600594379d-02 1.0000000000d+00 1.0000000000d+00 P- 1 2.9336457772d+05 1.0000000000d+00 1.0000000000d+00 2 4.3065147616d+04 1.0000000000d+00 1.0000000000d+00 3 9.6216535751d+03 1.0000000000d+00 1.0000000000d+00 4 2.7782117415d+03 1.0000000000d+00 1.0000000000d+00 5 9.6027411293d+02 1.0000000000d+00 1.0000000000d+00 6 3.7575521587d+02 1.0000000000d+00 1.0000000000d+00 7 1.6041112760d+02 1.0000000000d+00 1.0000000000d+00 8 7.2526258912d+01 1.0000000000d+00 1.0000000000d+00 9 3.4083181689d+01 1.0000000000d+00 1.0000000000d+00 10 1.6125398839d+01 1.0000000000d+00 1.0000000000d+00 11 7.5398961154d+00 1.0000000000d+00 1.0000000000d+00 12 3.5155588028d+00 1.0000000000d+00 1.0000000000d+00 13 1.4388158576d+00 1.0000000000d+00 1.0000000000d+00 14 6.3226786654d-01 1.0000000000d+00 1.0000000000d+00 15 2.5331247834d-01 1.0000000000d+00 1.0000000000d+00 P+ 1 3.6093263977d+04 1.0000000000d+00 1.0000000000d+00 2 8.1080264546d+03 1.0000000000d+00 1.0000000000d+00 3 2.5454978838d+03 1.0000000000d+00 1.0000000000d+00 4 9.4962919125d+02 1.0000000000d+00 1.0000000000d+00 5 3.9500322583d+02 1.0000000000d+00 1.0000000000d+00 6 1.7735677527d+02 1.0000000000d+00 1.0000000000d+00 7 8.3933091588d+01 1.0000000000d+00 1.0000000000d+00 8 4.1239659610d+01 1.0000000000d+00 1.0000000000d+00 9 2.0665401583d+01 1.0000000000d+00 1.0000000000d+00 10 1.0151709916d+01 1.0000000000d+00 1.0000000000d+00 11 5.0045731388d+00 1.0000000000d+00 1.0000000000d+00 12 2.4705262838d+00 1.0000000000d+00 1.0000000000d+00 13 1.1225501759d+00 1.0000000000d+00 1.0000000000d+00 14 5.0194238884d-01 1.0000000000d+00 1.0000000000d+00 15 2.0440887258d-01 1.0000000000d+00 1.0000000000d+00 D- 1 1.2519694061d+03 1.0000000000d+00 1.0000000000d+00 2 3.4981161530d+02 1.0000000000d+00 1.0000000000d+00 3 1.3068657979d+02 1.0000000000d+00 1.0000000000d+00 4 5.5861603171d+01 1.0000000000d+00 1.0000000000d+00 5 2.5755418384d+01 1.0000000000d+00 1.0000000000d+00 6 1.2356607237d+01 1.0000000000d+00 1.0000000000d+00 7 5.9777947730d+00 1.0000000000d+00 1.0000000000d+00 8 2.8680466993d+00 1.0000000000d+00 1.0000000000d+00 9 1.2966568643d+00 1.0000000000d+00 1.0000000000d+00 10 5.4693108984d-01 1.0000000000d+00 1.0000000000d+00 11 2.1687073706d-01 1.0000000000d+00 1.0000000000d+00 12 7.8553151141d-02 1.0000000000d+00 1.0000000000d+00 D+ 1 1.0059810880d+03 1.0000000000d+00 1.0000000000d+00 2 3.0045778853d+02 1.0000000000d+00 1.0000000000d+00 3 1.1607822602d+02 1.0000000000d+00 1.0000000000d+00 4 5.0601876116d+01 1.0000000000d+00 1.0000000000d+00 5 2.3653975001d+01 1.0000000000d+00 1.0000000000d+00 6 1.1438862112d+01 1.0000000000d+00 1.0000000000d+00 7 5.5685988041d+00 1.0000000000d+00 1.0000000000d+00 8 2.6816845287d+00 1.0000000000d+00 1.0000000000d+00 9 1.2088159592d+00 1.0000000000d+00 1.0000000000d+00 10 5.1245717314d-01 1.0000000000d+00 1.0000000000d+00 11 2.0498485797d-01 1.0000000000d+00 1.0000000000d+00 12 7.5096847511d-02 1.0000000000d+00 1.0000000000d+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ -6.6553046d+02 -9.4848867d+01 -1.6699777d+01 -2.5124333d+00 -2.1513582d-01 ------------ ------------ ------------ ------------ ------------ *** Large Component *** 1 2.1173638d-05 -6.9908320d-06 -2.9127837d-06 -1.1020112d-06 -2.9846212d-07 2 7.2474276d-05 -2.3993989d-05 -1.0002006d-05 -3.7817300d-06 -1.0240281d-06 3 2.2414568d-04 -7.4422518d-05 -3.1030060d-05 -1.1746163d-05 -3.1816929d-06 4 6.6498986d-04 -2.2185907d-04 -9.2586352d-05 -3.4992489d-05 -9.4740415d-06 5 1.9492263d-03 -6.5275632d-04 -2.7244079d-04 -1.0323126d-04 -2.7969345d-05 6 5.6079162d-03 -1.8912713d-03 -7.9052349d-04 -2.9856425d-04 -8.0815753d-05 7 1.5588842d-02 -5.2974120d-03 -2.2149837d-03 -8.4051318d-04 -2.2781102d-04 8 4.0917501d-02 -1.4197654d-02 -5.9586567d-03 -2.2490428d-03 -6.0860629d-04 9 9.8122709d-02 -3.5338139d-02 -1.4890929d-02 -5.6677703d-03 -1.5372001d-03 10 2.0231411d-01 -7.9642509d-02 -3.4028806d-02 -1.2854153d-02 -3.4777080d-03 11 3.2115984d-01 -1.4936072d-01 -6.5271084d-02 -2.5103456d-02 -6.8223732d-03 12 3.1519921d-01 -2.0021216d-01 -9.2139036d-02 -3.4925188d-02 -9.4411413d-03 13 1.3252560d-01 -6.1342472d-02 -2.8655153d-02 -1.2366155d-02 -3.4565505d-03 14 1.1537390d-02 3.9663922d-01 2.5430341d-01 1.0720205d-01 2.9603466d-02 15 -3.4083920d-05 5.7501588d-01 5.3951709d-01 2.2856287d-01 6.2636820d-02 16 -1.9539729d-05 1.8897383d-01 8.8154640d-02 5.3236816d-02 1.6151549d-02 17 -3.3867708d-05 7.8775544d-03 -7.3362022d-01 -4.9251522d-01 -1.4713596d-01 18 -1.4139848d-05 1.5869533d-03 -5.2876808d-01 -5.3234017d-01 -1.6602430d-01 19 7.2889731d-06 -4.2472163d-04 -3.4751676d-02 7.2100553d-01 2.9019790d-01 20 -1.4149899d-06 1.0691726d-04 5.0595442d-03 6.2186094d-01 4.0081544d-01 21 5.5952565d-07 -3.4882716d-05 -1.1783312d-03 2.1546609d-02 -6.5810941d-01 22 -2.4563028d-07 1.5300158d-05 5.0313972d-04 -6.1670472d-03 -5.3164887d-01 *** Small Component *** 23 5.6612117d-05 -1.8653718d-05 -7.7692017d-06 -2.9414662d-06 -7.9681586d-07 24 2.0859245d-04 -6.8793258d-05 -2.8665261d-05 -1.0829204d-05 -2.9317038d-06 25 5.4429228d-04 -1.7937401d-04 -7.4705299d-05 -2.8296251d-05 -7.6661394d-06 26 1.2783453d-03 -4.2200687d-04 -1.7588325d-04 -6.6409592d-05 -1.7975717d-05 27 2.7550769d-03 -9.0944163d-04 -3.7881163d-04 -1.4357774d-04 -3.8905748d-05 28 5.5549545d-03 -1.8427514d-03 -7.6861595d-04 -2.9003569d-04 -7.8491819d-05 29 1.0517612d-02 -3.5095278d-03 -1.4638109d-03 -5.5544423d-04 -1.5055345d-04 30 1.8595254d-02 -6.3342514d-03 -2.6521205d-03 -1.0003229d-03 -2.7065648d-04 31 3.0030350d-02 -1.0620362d-02 -4.4646195d-03 -1.6989528d-03 -4.6078416d-04 32 4.1949055d-02 -1.6232915d-02 -6.9209609d-03 -2.6130299d-03 -7.0689445d-04 33 4.5540352d-02 -2.0845263d-02 -9.0921986d-03 -3.4960217d-03 -9.5009062d-04 34 3.0883509d-02 -1.9344983d-02 -8.8904248d-03 -3.3690857d-03 -9.1071482d-04 35 9.0464546d-03 -4.1941724d-03 -1.9675657d-03 -8.4762551d-04 -2.3680332d-04 36 5.3466768d-04 1.8051990d-02 1.1545409d-02 4.8654770d-03 1.3435396d-03 37 -1.3192333d-06 1.8376521d-02 1.7209385d-02 7.2891474d-03 1.9975196d-03 38 -3.7809577d-07 4.2113300d-03 1.9686163d-03 1.1884521d-03 3.6046610d-04 39 -5.5007428d-07 1.2123667d-04 -1.1210900d-02 -7.5237051d-03 -2.2475385d-03 40 -1.3764232d-07 1.6595892d-05 -5.6150625d-03 -5.6514005d-03 -1.7625399d-03 41 4.0348616d-08 -2.5071735d-06 -2.1261699d-04 4.4105835d-03 1.7751246d-03 42 -3.7603659d-09 3.9336304d-07 2.0523923d-05 2.5247176d-03 1.6272108d-03 43 4.6994742d-10 -5.1033611d-08 -2.0681109d-06 3.7913378d-05 -1.1581713d-03 44 -2.7060077d-11 1.2020671d-08 5.5343671d-07 -6.8146264d-06 -5.8774271d-04 2P- 3P- 4P- -8.6504795d+01 -1.3535255d+01 -1.5474155d+00 ------------ ------------ ------------ *** Large Component *** 1 1.2454596d-04 -5.3155392d-05 1.8518234d-05 2 4.3666645d-04 -1.8652089d-04 6.5033127d-05 3 1.5599046d-03 -6.6793077d-04 2.3256047d-04 4 6.0578916d-03 -2.6070377d-03 9.1125098d-04 5 2.3207785d-02 -1.0097927d-02 3.5209528d-03 6 7.7430516d-02 -3.4506787d-02 1.2138609d-02 7 2.0192527d-01 -9.3976191d-02 3.3082748d-02 8 3.6374976d-01 -1.7992681d-01 6.4622079d-02 9 3.6582297d-01 -1.7441490d-01 6.0637628d-02 10 1.4047611d-01 1.3321216d-01 -6.3848362d-02 11 1.0623588d-02 5.2666777d-01 -2.5746834d-01 12 1.4699859d-03 4.2483239d-01 -2.1442192d-01 13 -4.0491750d-04 6.3917575d-02 3.4426995d-01 14 1.8893157d-04 -4.3595045d-03 6.2844862d-01 15 -5.8792381d-05 1.2469607d-03 2.1825802d-01 *** Small Component *** 16 3.1135829d-05 -1.3308884d-05 4.6290116d-06 17 1.4900126d-04 -6.3763609d-05 2.2281523d-05 18 5.7874061d-04 -2.4821310d-04 8.6331301d-05 19 1.8894094d-03 -8.1374563d-04 2.8465313d-04 20 5.1540764d-03 -2.2433645d-03 7.8203140d-04 21 1.1606379d-02 -5.1733507d-03 1.8201388d-03 22 2.0385315d-02 -9.4915401d-03 3.3413241d-03 23 2.4997349d-02 -1.2375598d-02 4.4455081d-03 24 1.7292145d-02 -8.2637304d-03 2.8740893d-03 25 4.5227054d-03 4.3708735d-03 -2.0917769d-03 26 1.8811410d-04 1.1802690d-02 -5.7676991d-03 27 -6.8103805d-06 6.5025824d-03 -3.2816909d-03 28 -2.3286545d-05 6.2719255d-04 3.3672663d-03 29 -4.0330645d-06 -2.7903368d-05 4.0766186d-03 30 -8.8856646d-06 5.7771869d-06 8.9548401d-04 2P+ 3P+ 4P+ -8.3327595d+01 -1.3009181d+01 -1.4776800d+00 ------------ ------------ ------------ *** Large Component *** 1 8.8497915d-05 -3.8005013d-05 1.3190885d-05 2 7.2410958d-04 -3.1189093d-04 1.0874593d-04 3 4.0462574d-03 -1.7479944d-03 6.0712962d-04 4 1.7442026d-02 -7.6175719d-03 2.6620774d-03 5 5.9866024d-02 -2.6673120d-02 9.3074648d-03 6 1.5945774d-01 -7.3942542d-02 2.6102947d-02 7 3.0727158d-01 -1.5013689d-01 5.3114669d-02 8 3.7236257d-01 -1.9067077d-01 6.8887804d-02 9 2.1865024d-01 -2.0886998d-02 -1.9101912d-03 10 4.2931129d-02 3.5612904d-01 -1.6040537d-01 11 1.3995033d-03 5.1719557d-01 -2.7815296d-01 12 5.8929195d-04 2.2785996d-01 -5.0384096d-02 13 -1.6250491d-04 2.0387333d-02 4.7258757d-01 14 4.8372438d-05 1.5939644d-04 5.4813380d-01 15 -1.5167305d-05 3.0221942d-05 1.4110214d-01 *** Small Component *** 16 1.0284776d-04 -4.4061872d-05 1.5279858d-05 17 4.6643196d-04 -2.0041331d-04 6.9867340d-05 18 1.5580953d-03 -6.7138994d-04 2.3307198d-04 19 4.2399558d-03 -1.8473787d-03 6.4540095d-04 20 9.5509728d-03 -4.2459546d-03 1.4810469d-03 21 1.7206510d-02 -7.9634600d-03 2.8104725d-03 22 2.2917825d-02 -1.1179533d-02 3.9540446d-03 23 1.9517006d-02 -9.9815273d-03 3.6057941d-03 24 8.1222266d-03 -7.8243733d-04 -6.7140259d-05 25 1.1179706d-03 9.2533821d-03 -4.1667892d-03 26 2.5618851d-05 9.4405669d-03 -5.0760669d-03 27 7.5395558d-06 2.9228789d-03 -6.4655333d-04 28 -1.3944166d-06 1.7626173d-04 4.0849872d-03 29 2.7468401d-07 9.2994091d-07 3.1684178d-03 30 -5.4459210d-08 1.0900525d-07 5.2049638d-04 3D- 4D- -7.4543015d+00 -2.9291043d-01 ------------ ------------ *** Large Component *** 1 4.1069421d-04 -9.8140227d-05 2 3.6749716d-03 -8.7767745d-04 3 2.0160604d-02 -4.8467483d-03 4 7.3742765d-02 -1.7820507d-02 5 1.8913732d-01 -4.6332376d-02 6 3.2451681d-01 -7.7511171d-02 7 3.6803985d-01 -8.2693786d-02 8 2.3116080d-01 -4.5100627d-03 9 5.3285835d-02 2.1017277d-01 10 1.2887629d-03 4.1725702d-01 11 5.6695225d-04 4.1885018d-01 12 -9.1018569d-05 1.9083548d-01 *** Small Component *** 13 1.1288719d-04 -2.6986213d-05 14 6.2343300d-04 -1.4887912d-04 15 2.1722735d-03 -5.2224808d-04 16 5.2700457d-03 -1.2735364d-03 17 9.2264407d-03 -2.2603002d-03 18 1.0990524d-02 -2.6253496d-03 19 8.6774281d-03 -1.9499530d-03 20 3.7757725d-03 -7.3660855d-05 21 5.8420606d-04 2.3100302d-03 22 8.6350091d-06 2.9787283d-03 23 2.3524812d-06 1.8829204d-03 24 -3.1811532d-07 5.1630867d-04 3D+ 4D+ -7.3591030d+00 -2.8918489d-01 ------------ ------------ *** Large Component *** 1 4.7299354d-04 -1.1270649d-04 2 4.3617606d-03 -1.0374696d-03 3 2.3175121d-02 -5.5556058d-03 4 8.1657606d-02 -1.9672314d-02 5 2.0080965d-01 -4.9040378d-02 6 3.3101645d-01 -7.8350038d-02 7 3.6134503d-01 -8.0255041d-02 8 2.1510601d-01 7.1714950d-03 9 4.5759157d-02 2.2377979d-01 10 7.3829594d-04 4.1834275d-01 11 5.7147843d-04 4.0793730d-01 12 -9.3126292d-05 1.8098851d-01 *** Small Component *** 13 1.3886486d-04 -3.3083980d-05 14 7.1752588d-04 -1.7062503d-04 15 2.3919621d-03 -5.7330428d-04 16 5.5886932d-03 -1.3461462d-03 17 9.4161425d-03 -2.2992250d-03 18 1.0803002d-02 -2.5567301d-03 19 8.2310011d-03 -1.8279563d-03 20 3.4009113d-03 1.1316419d-04 21 4.8573476d-04 2.3749538d-03 22 5.1085416d-06 2.8909356d-03 23 2.4955617d-06 1.7829482d-03 24 -2.4564125d-07 4.7879294d-04 * Radial Moments Sym Orb S+ 1 3.57677d+03 4.12599d+01 3.70539d-02 1.85165d-03 1.16643d-04 8.87990d-06 2 3.87228d+02 9.36829d+00 1.61904d-01 3.09717d-02 6.75495d-03 1.66298d-03 3 6.86960d+01 3.17714d+00 4.55258d-01 2.37513d-01 1.37439d-01 8.76551d-02 4 1.02315d+01 1.09841d+00 1.21953d+00 1.68300d+00 2.56735d+00 4.31325d+00 5 8.09057d-01 3.16793d-01 3.97791d+00 1.81274d+01 9.31131d+01 5.34868d+02 P- 1 1.24795d+02 9.30654d+00 1.38734d-01 2.36274d-02 4.78553d-03 1.12755d-03 2 2.18276d+01 3.06410d+00 4.52835d-01 2.38828d-01 1.41502d-01 9.33971d-02 3 2.97135d+00 9.78252d-01 1.35527d+00 2.10369d+00 3.65807d+00 7.09048d+00 P+ 1 1.08233d+02 8.90911d+00 1.43059d-01 2.49974d-02 5.18190d-03 1.24790d-03 2 1.90645d+01 2.97179d+00 4.62703d-01 2.49150d-01 1.50664d-01 1.01461d-01 3 2.61570d+00 9.53756d-01 1.38467d+00 2.19688d+00 3.90858d+00 7.76520d+00 D- 1 9.71344d+00 2.75485d+00 4.49098d-01 2.43279d-01 1.55816d-01 1.16112d-01 2 7.19299d-01 6.12544d-01 2.17312d+00 5.76100d+00 1.82601d+01 6.80983d+01 D+ 1 9.51306d+00 2.73046d+00 4.52545d-01 2.46880d-01 1.59187d-01 1.19399d-01 2 7.01952d-01 6.06502d-01 2.19343d+00 5.87040d+00 1.87929d+01 7.08372d+01 ****************************************************************************** Niobium [Kr]5s(1)4d(4) Nuclear Charge = 41.0000000000 Atomic Mass = 93.0000000000 Nuclear Radius = 1.063098d-04 Speed of Light = 137.0359895000 S+ P- P+ D- D+ Number of Closed Shells 4 3 3 1 1 Open Shells 1 0 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.00476190 1.0 0.0 0.0 4.0 0.0 2 0.11428571 1.0 0.0 0.0 3.0 1.0 3 0.42857143 1.0 0.0 0.0 2.0 2.0 4 0.38095238 1.0 0.0 0.0 1.0 3.0 5 0.07142857 1.0 0.0 0.0 0.0 4.0 * Energies Total Energy = -3.81814654178284d+03 Mass Energy = -3.81805275871382d+03 Kinetic Energy = 7.77135258013404d+03 Potential Energy = -7.77144636320306d+03 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 4.0584129543d+07 1.0000000000d+00 1.0000000000d+00 2 6.8049572520d+06 1.0000000000d+00 1.0000000000d+00 3 1.5427398845d+06 1.0000000000d+00 1.0000000000d+00 4 4.1367921845d+05 1.0000000000d+00 1.0000000000d+00 5 1.2613220918d+05 1.0000000000d+00 1.0000000000d+00 6 4.2477554225d+04 1.0000000000d+00 1.0000000000d+00 7 1.5520673416d+04 1.0000000000d+00 1.0000000000d+00 8 6.0699769618d+03 1.0000000000d+00 1.0000000000d+00 9 2.5140466872d+03 1.0000000000d+00 1.0000000000d+00 10 1.0928608152d+03 1.0000000000d+00 1.0000000000d+00 11 4.9491687880d+02 1.0000000000d+00 1.0000000000d+00 12 2.3172429141d+02 1.0000000000d+00 1.0000000000d+00 13 1.1084011673d+02 1.0000000000d+00 1.0000000000d+00 14 5.1923932790d+01 1.0000000000d+00 1.0000000000d+00 15 2.5357947657d+01 1.0000000000d+00 1.0000000000d+00 16 1.2072514496d+01 1.0000000000d+00 1.0000000000d+00 17 5.9236219992d+00 1.0000000000d+00 1.0000000000d+00 18 2.9144645120d+00 1.0000000000d+00 1.0000000000d+00 19 1.0123181640d+00 1.0000000000d+00 1.0000000000d+00 20 4.3268812580d-01 1.0000000000d+00 1.0000000000d+00 21 7.3578883148d-02 1.0000000000d+00 1.0000000000d+00 22 2.9278157225d-02 1.0000000000d+00 1.0000000000d+00 P- 1 3.3218323188d+05 1.0000000000d+00 1.0000000000d+00 2 4.8611879176d+04 1.0000000000d+00 1.0000000000d+00 3 1.0786927324d+04 1.0000000000d+00 1.0000000000d+00 4 3.0893333520d+03 1.0000000000d+00 1.0000000000d+00 5 1.0601517009d+03 1.0000000000d+00 1.0000000000d+00 6 4.1254361237d+02 1.0000000000d+00 1.0000000000d+00 7 1.7538708121d+02 1.0000000000d+00 1.0000000000d+00 8 7.9073128956d+01 1.0000000000d+00 1.0000000000d+00 9 3.7095981490d+01 1.0000000000d+00 1.0000000000d+00 10 1.7572074503d+01 1.0000000000d+00 1.0000000000d+00 11 8.2174516876d+00 1.0000000000d+00 1.0000000000d+00 12 3.8443324178d+00 1.0000000000d+00 1.0000000000d+00 13 1.5841795072d+00 1.0000000000d+00 1.0000000000d+00 14 6.9473582844d-01 1.0000000000d+00 1.0000000000d+00 15 2.7550943646d-01 1.0000000000d+00 1.0000000000d+00 P+ 1 3.9202793293d+04 1.0000000000d+00 1.0000000000d+00 2 8.7902880368d+03 1.0000000000d+00 1.0000000000d+00 3 2.7555475749d+03 1.0000000000d+00 1.0000000000d+00 4 1.0268727192d+03 1.0000000000d+00 1.0000000000d+00 5 4.2676826688d+02 1.0000000000d+00 1.0000000000d+00 6 1.9141029786d+02 1.0000000000d+00 1.0000000000d+00 7 9.0478591420d+01 1.0000000000d+00 1.0000000000d+00 8 4.4401152203d+01 1.0000000000d+00 1.0000000000d+00 9 2.2232860318d+01 1.0000000000d+00 1.0000000000d+00 10 1.0921339886d+01 1.0000000000d+00 1.0000000000d+00 11 5.3952505017d+00 1.0000000000d+00 1.0000000000d+00 12 2.6720958328d+00 1.0000000000d+00 1.0000000000d+00 13 1.2255414950d+00 1.0000000000d+00 1.0000000000d+00 14 5.4616120136d-01 1.0000000000d+00 1.0000000000d+00 15 2.2154397765d-01 1.0000000000d+00 1.0000000000d+00 D- 1 1.2412200338d+03 1.0000000000d+00 1.0000000000d+00 2 3.4657687564d+02 1.0000000000d+00 1.0000000000d+00 3 1.2935859111d+02 1.0000000000d+00 1.0000000000d+00 4 5.5163594970d+01 1.0000000000d+00 1.0000000000d+00 5 2.5371809417d+01 1.0000000000d+00 1.0000000000d+00 6 1.2108646741d+01 1.0000000000d+00 1.0000000000d+00 7 5.8307870059d+00 1.0000000000d+00 1.0000000000d+00 8 2.7798471961d+00 1.0000000000d+00 1.0000000000d+00 9 1.2206297498d+00 1.0000000000d+00 1.0000000000d+00 10 5.1039928940d-01 1.0000000000d+00 1.0000000000d+00 11 1.9966808283d-01 1.0000000000d+00 1.0000000000d+00 12 7.1148573719d-02 1.0000000000d+00 1.0000000000d+00 D+ 1 1.0069131678d+03 1.0000000000d+00 1.0000000000d+00 2 3.0060551522d+02 1.0000000000d+00 1.0000000000d+00 3 1.1601447208d+02 1.0000000000d+00 1.0000000000d+00 4 5.0456063662d+01 1.0000000000d+00 1.0000000000d+00 5 2.3521895374d+01 1.0000000000d+00 1.0000000000d+00 6 1.1315392245d+01 1.0000000000d+00 1.0000000000d+00 7 5.4852126390d+00 1.0000000000d+00 1.0000000000d+00 8 2.6272287094d+00 1.0000000000d+00 1.0000000000d+00 9 1.1563118994d+00 1.0000000000d+00 1.0000000000d+00 10 4.8417474949d-01 1.0000000000d+00 1.0000000000d+00 11 1.9009228164d-01 1.0000000000d+00 1.0000000000d+00 12 6.8188725608d-02 1.0000000000d+00 1.0000000000d+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ -7.0192356d+02 -1.0087527d+02 -1.8005571d+01 -2.6729849d+00 -2.0531505d-01 ------------ ------------ ------------ ------------ ------------ *** Large Component *** 1 2.3305121d-05 -7.7264000d-06 -3.2426894d-06 -1.2464165d-06 -3.0984915d-07 2 7.9572793d-05 -2.6454260d-05 -1.1106849d-05 -4.2664007d-06 -1.0602724d-06 3 2.4572887d-04 -8.1946690d-05 -3.4419172d-05 -1.3237447d-05 -3.2913895d-06 4 7.2598470d-04 -2.4329731d-04 -1.0225952d-04 -3.9263892d-05 -9.7554586d-06 5 2.1188590d-03 -7.1304378d-04 -2.9985337d-04 -1.1544194d-04 -2.8714734d-05 6 6.0741962d-03 -2.0588706d-03 -8.6669440d-04 -3.3253381d-04 -8.2588402d-05 7 1.6829864d-02 -5.7527761d-03 -2.4243071d-03 -9.3480325d-04 -2.3265057d-04 8 4.3995143d-02 -1.5367236d-02 -6.4958247d-03 -2.4906840d-03 -6.1828337d-04 9 1.0478080d-01 -3.8095078d-02 -1.6191892d-02 -6.2640209d-03 -1.5604674d-03 10 2.1322705d-01 -8.5117698d-02 -3.6661805d-02 -1.4069554d-02 -3.4905730d-03 11 3.2938200d-01 -1.5701242d-01 -6.9433117d-02 -2.7170165d-02 -6.7877479d-03 12 3.0622274d-01 -2.0037269d-01 -9.3221269d-02 -3.5872722d-02 -8.8748392d-03 13 1.1433654d-01 -3.2595000d-02 -1.4643351d-02 -7.2423154d-03 -1.9626960d-03 14 7.1476799d-03 4.3685432d-01 2.9160531d-01 1.2585054d-01 3.2054330d-02 15 7.3534009d-04 5.5987864d-01 5.4313181d-01 2.3480573d-01 5.8786488d-02 16 -4.4128467d-04 1.5759489d-01 1.5326493d-02 2.2606427d-02 7.8803091d-03 17 1.9560550d-04 1.7396431d-03 -7.5953128d-01 -5.4950831d-01 -1.5341057d-01 18 -1.0728167d-04 2.4820765d-03 -4.7653394d-01 -4.8559282d-01 -1.3597084d-01 19 3.7556563d-05 -6.8044428d-04 -2.9431058d-02 7.7104242d-01 2.8159513d-01 20 -1.2925872d-05 1.8471788d-04 3.2815542d-03 5.8792799d-01 3.4424251d-01 21 3.3235374d-06 -5.1465689d-05 -8.1369378d-04 1.9310521d-02 -6.1902253d-01 22 -1.5456195d-06 2.3898415d-05 3.6994421d-04 -5.4129770d-03 -5.4296858d-01 *** Small Component *** 23 6.0806637d-05 -2.0118467d-05 -8.4410980d-06 -3.2470222d-06 -8.0745635d-07 24 2.2467949d-04 -7.4395722d-05 -3.1218499d-05 -1.1981180d-05 -2.9764799d-06 25 5.8703060d-04 -1.9426640d-04 -8.1510185d-05 -3.1368509d-05 -7.8020859d-06 26 1.3778369d-03 -4.5668290d-04 -1.9166443d-04 -7.3516202d-05 -1.8259032d-05 27 2.9659402d-03 -9.8328461d-04 -4.1266467d-04 -1.5892187d-04 -3.9538953d-05 28 5.9738078d-03 -1.9901627d-03 -8.3584649d-04 -3.2039709d-04 -7.9551327d-05 29 1.1291611d-02 -3.7868304d-03 -1.5917807d-03 -6.1375449d-04 -1.5276544d-04 30 1.9899519d-02 -6.8177170d-03 -2.8745609d-03 -1.1013660d-03 -2.7334888d-04 31 3.1925478d-02 -1.1388498d-02 -4.8285915d-03 -1.8675617d-03 -4.6525102d-04 32 4.4008923d-02 -1.7255710d-02 -7.4155283d-03 -2.8442966d-03 -7.0557036d-04 33 4.6469650d-02 -2.1786800d-02 -9.6154933d-03 -3.7616841d-03 -9.3974356d-04 34 2.9813382d-02 -1.9230107d-02 -8.9344582d-03 -3.4372928d-03 -8.5035046d-04 35 7.7291224d-03 -2.2461623d-03 -1.0226164d-03 -5.0144329d-04 -1.3547275d-04 36 3.3105078d-04 1.9865112d-02 1.3226812d-02 5.7065043d-03 1.4534202d-03 37 2.3606731d-05 1.7848166d-02 1.7280878d-02 7.4693956d-03 1.8700196d-03 38 -9.7842907d-06 3.4674395d-03 3.4494867d-04 5.0140266d-04 1.7433172d-04 39 3.0279085d-06 2.7342811d-05 -1.1682943d-02 -8.4491228d-03 -2.3586789d-03 40 -1.1582860d-06 2.6581240d-05 -5.1433673d-03 -5.2397118d-03 -1.4671975d-03 41 2.3649717d-07 -4.2522315d-06 -1.8718269d-04 4.9025467d-03 1.7903799d-03 42 -5.2159184d-08 7.3661066d-07 1.3635439d-05 2.4442013d-03 1.4310530d-03 43 5.1892922d-09 -8.0531543d-08 -1.3923547d-06 3.3097455d-05 -1.0611534d-03 44 -1.3992855d-09 2.2056357d-08 3.9868864d-07 -5.8501762d-06 -5.8714318d-04 2P- 3P- 4P- -9.2240399d+01 -1.4698405d+01 -1.6544647d+00 ------------ ------------ ------------ *** Large Component *** 1 1.2548948d-04 -5.4066335d-05 1.9229036d-05 2 4.3592957d-04 -1.8795705d-04 6.6900244d-05 3 1.5281964d-03 -6.6056709d-04 2.3480874d-04 4 5.8280103d-03 -2.5310842d-03 9.0316744d-04 5 2.2188981d-02 -9.7440835d-03 3.4685457d-03 6 7.4338311d-02 -3.3400493d-02 1.1995181d-02 7 1.9611397d-01 -9.2022793d-02 3.3074914d-02 8 3.5951796d-01 -1.7911136d-01 6.5688521d-02 9 3.7099921d-01 -1.8058051d-01 6.4331873d-02 10 1.4825680d-01 1.2099074d-01 -6.0437062d-02 11 1.2141798d-02 5.2576501d-01 -2.6452037d-01 12 1.3911063d-03 4.3287307d-01 -2.2336117d-01 13 -3.8343168d-04 6.5641019d-02 3.5487130d-01 14 1.6780198d-04 -4.1734946d-03 6.2398966d-01 15 -5.7250348d-05 1.3306581d-03 2.1869016d-01 *** Small Component *** 16 3.1326484d-05 -1.3519715d-05 4.8006587d-06 17 1.4775715d-04 -6.3820014d-05 2.2767668d-05 18 5.7055110d-04 -2.4708917d-04 8.7734521d-05 19 1.8658455d-03 -8.1099712d-04 2.8963515d-04 20 5.1169112d-03 -2.2480091d-03 8.0000471d-04 21 1.1617948d-02 -5.2210147d-03 1.8753591d-03 22 2.0658735d-02 -9.6982121d-03 3.4857157d-03 23 2.5773880d-02 -1.2852045d-02 4.7142562d-03 24 1.8287960d-02 -8.9229071d-03 3.1800464d-03 25 4.9825767d-03 4.1453526d-03 -2.0669065d-03 26 2.2856270d-04 1.2300557d-02 -6.1859909d-03 27 -1.0119978d-05 6.9287386d-03 -3.5748649d-03 28 -2.5437480d-05 6.7590076d-04 3.6419330d-03 29 -4.9465262d-06 -2.7950503d-05 4.2428774d-03 30 -9.8247381d-06 6.4126367d-06 9.3565932d-04 2P+ 3P+ 4P+ -8.8697223d+01 -1.4102223d+01 -1.5720977d+00 ------------ ------------ ------------ *** Large Component *** 1 8.5796640d-05 -3.7215462d-05 1.3181645d-05 2 6.9808883d-04 -3.0372562d-04 1.0806577d-04 3 3.8970863d-03 -1.7003898d-03 6.0270723d-04 4 1.6819967d-02 -7.4186052d-03 2.6456541d-03 5 5.7978851d-02 -2.6076864d-02 9.2865729d-03 6 1.5572569d-01 -7.2876131d-02 2.6256254d-02 7 3.0372069d-01 -1.4974610d-01 5.4088530d-02 8 3.7397188d-01 -1.9360093d-01 7.1421782d-02 9 2.2428468d-01 -2.7466319d-02 5.3310927d-04 10 4.5202723d-02 3.5416286d-01 -1.6422290d-01 11 1.3840979d-03 5.2187061d-01 -2.8899477d-01 12 6.2286257d-04 2.2742202d-01 -4.5114423d-02 13 -1.9316014d-04 2.0010782d-02 4.8427431d-01 14 5.1454293d-05 3.9062686d-04 5.3818640d-01 15 -1.9725280d-05 9.9780746d-05 1.4146075d-01 *** Small Component *** 16 1.0215723d-04 -4.4201139d-05 1.5641590d-05 17 4.6421046d-04 -2.0145187d-04 7.1665132d-05 18 1.5541889d-03 -6.7630290d-04 2.3958230d-04 19 4.2413219d-03 -1.8659982d-03 6.6524132d-04 20 9.6023698d-03 -4.3086125d-03 1.5337646d-03 21 1.7446446d-02 -8.1477410d-03 2.9346458d-03 22 2.3514395d-02 -1.1573179d-02 4.1791000d-03 23 2.0338287d-02 -1.0515027d-02 3.8785817d-03 24 8.6424069d-03 -1.0651866d-03 2.4693200d-05 25 1.2210620d-03 9.5442303d-03 -4.4243593d-03 26 2.6320152d-05 9.8908052d-03 -5.4758453d-03 27 8.2847398d-06 3.0340298d-03 -6.0221409d-04 28 -1.7317956d-06 1.8076994d-04 4.3738308d-03 29 3.0417146d-07 2.3656748d-06 3.2450614d-03 30 -7.3933598d-08 3.8034987d-07 5.4325125d-04 3D- 4D- -8.2924444d+00 -2.5718030d-01 ------------ ------------ *** Large Component *** 1 4.8127726d-04 -1.1739862d-04 2 4.2920720d-03 -1.0408647d-03 3 2.3281854d-02 -5.7152189d-03 4 8.3942139d-02 -2.0633122d-02 5 2.0935120d-01 -5.2440625d-02 6 3.4453296d-01 -8.2845308d-02 7 3.6410804d-01 -8.2010955d-02 8 1.9707145d-01 3.0625302d-02 9 3.4197976d-02 2.6531817d-01 10 3.0856103d-05 4.1872361d-01 11 6.2931145d-04 3.7949934d-01 12 -5.4525400d-05 1.7289906d-01 *** Small Component *** 13 1.3197376d-04 -3.2226007d-05 14 7.2522311d-04 -1.7583086d-04 15 2.4966427d-03 -6.1292916d-04 16 5.9623401d-03 -1.4655120d-03 17 1.0137015d-02 -2.5394423d-03 18 1.1551277d-02 -2.7778655d-03 19 8.4784555d-03 -1.9100058d-03 20 3.1685362d-03 4.9277560d-04 21 3.6318468d-04 2.8293789d-03 22 -3.1164391d-07 2.8876468d-03 23 2.5238105d-06 1.6369573d-03 24 -2.0417847d-07 4.4518791d-04 3D+ 4D+ -8.1826004d+00 -2.5196484d-01 ------------ ------------ *** Large Component *** 1 5.4290211d-04 -1.3160397d-04 2 4.9858433d-03 -1.2015212d-03 3 2.6244837d-02 -6.4012128d-03 4 9.1418798d-02 -2.2352179d-02 5 2.1931276d-01 -5.4539898d-02 6 3.4864117d-01 -8.2981499d-02 7 3.5577445d-01 -7.8370863d-02 8 1.8341916d-01 4.0753812d-02 9 2.9898840d-02 2.7242647d-01 10 2.9057852d-05 4.1706864d-01 11 5.6339955d-04 3.7323191d-01 12 -3.5759117d-05 1.6813662d-01 *** Small Component *** 13 1.5934111d-04 -3.8621719d-05 14 8.2022361d-04 -1.9760296d-04 15 2.7078931d-03 -6.6033820d-04 16 6.2479186d-03 -1.5273280d-03 17 1.0255421d-02 -2.5499873d-03 18 1.1316907d-02 -2.6932433d-03 19 8.0435030d-03 -1.7717037d-03 20 2.8704283d-03 6.3739846d-04 21 3.1041150d-04 2.8277883d-03 22 1.9996624d-07 2.8014809d-03 23 2.3694565d-06 1.5708879d-03 24 -8.9532615d-08 4.2384229d-04 * Radial Moments Sym Orb S+ 1 3.78641d+03 4.24019d+01 3.60822d-02 1.75635d-03 1.07789d-04 7.99615d-06 2 4.12694d+02 9.65220d+00 1.57367d-01 2.92631d-02 6.20329d-03 1.48424d-03 3 7.42016d+01 3.29248d+00 4.40170d-01 2.21955d-01 1.24045d-01 7.63172d-02 4 1.13853d+01 1.15122d+00 1.16850d+00 1.54687d+00 2.26624d+00 3.66326d+00 5 7.64283d-01 3.10839d-01 4.04932d+00 1.88632d+01 9.94333d+01 5.87509d+02 P- 1 1.32947d+02 9.59145d+00 1.34683d-01 2.22691d-02 4.37859d-03 1.00132d-03 2 2.36119d+01 3.18149d+00 4.36586d-01 2.21881d-01 1.26551d-01 8.03251d-02 3 3.32757d+00 1.03082d+00 1.29145d+00 1.91256d+00 3.17619d+00 5.88705d+00 P+ 1 1.14397d+02 9.16017d+00 1.39107d-01 2.36300d-02 4.76089d-03 1.11401d-03 2 2.04706d+01 3.08099d+00 4.46510d-01 2.31881d-01 1.35095d-01 8.75555d-02 3 2.90572d+00 1.00342d+00 1.32109d+00 2.00233d+00 3.40700d+00 6.48226d+00 D- 1 1.05256d+01 2.87142d+00 4.29678d-01 2.22088d-01 1.35380d-01 9.58122d-02 2 7.93768d-01 6.40152d-01 2.11392d+00 5.55415d+00 1.77821d+01 6.80858d+01 D+ 1 1.02982d+01 2.84490d+00 4.33094d-01 2.25485d-01 1.38400d-01 9.86041d-02 2 7.70230d-01 6.31998d-01 2.14100d+00 5.70236d+00 1.85229d+01 7.20106d+01 ****************************************************************************** Molybdenum [Kr]5s(1)4d(5) Nuclear Charge = 42.0000000000 Atomic Mass = 98.0000000000 Nuclear Radius = 1.079370E-04 Speed of Light = 137.0359895000 S+ P- P+ D- D+ Number of Closed Shells 4 3 3 1 1 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 2 0.23809524 1.0 0.0 0.0 3.0 2.0 3 0.47619048 1.0 0.0 0.0 2.0 3.0 4 0.23809524 1.0 0.0 0.0 1.0 4.0 5 0.02380952 1.0 0.0 0.0 0.0 5.0 * Energies Total Energy = -4.04713932808838E+03 Mass Energy = -4.04703029223013E+03 Kinetic Energy = 8.24453256565907E+03 Potential Energy = -8.24464160151732E+03 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 4.0216962338E+07 1.0000000000E+00 1.0000000000E+00 2 6.7973705996E+06 1.0000000000E+00 1.0000000000E+00 3 1.5504385594E+06 1.0000000000E+00 1.0000000000E+00 4 4.1726096895E+05 1.0000000000E+00 1.0000000000E+00 5 1.2747024881E+05 1.0000000000E+00 1.0000000000E+00 6 4.2996516442E+04 1.0000000000E+00 1.0000000000E+00 7 1.5724251773E+04 1.0000000000E+00 1.0000000000E+00 8 6.1495101500E+03 1.0000000000E+00 1.0000000000E+00 9 2.5461192754E+03 1.0000000000E+00 1.0000000000E+00 10 1.1062359762E+03 1.0000000000E+00 1.0000000000E+00 11 5.0032475074E+02 1.0000000000E+00 1.0000000000E+00 12 2.3357085765E+02 1.0000000000E+00 1.0000000000E+00 13 1.1081641643E+02 1.0000000000E+00 1.0000000000E+00 14 5.2649434330E+01 1.0000000000E+00 1.0000000000E+00 15 2.5693288796E+01 1.0000000000E+00 1.0000000000E+00 16 1.2014706979E+01 1.0000000000E+00 1.0000000000E+00 17 6.0422055987E+00 1.0000000000E+00 1.0000000000E+00 18 3.0176715029E+00 1.0000000000E+00 1.0000000000E+00 19 1.1047426696E+00 1.0000000000E+00 1.0000000000E+00 20 4.7073320106E-01 1.0000000000E+00 1.0000000000E+00 21 7.9760438714E-02 1.0000000000E+00 1.0000000000E+00 22 3.1067342174E-02 1.0000000000E+00 1.0000000000E+00 P- 1 3.7725846405E+05 1.0000000000E+00 1.0000000000E+00 2 5.5077023517E+04 1.0000000000E+00 1.0000000000E+00 3 1.2144834318E+04 1.0000000000E+00 1.0000000000E+00 4 3.4497905007E+03 1.0000000000E+00 1.0000000000E+00 5 1.1749815968E+03 1.0000000000E+00 1.0000000000E+00 6 4.5454499429E+02 1.0000000000E+00 1.0000000000E+00 7 1.9241356887E+02 1.0000000000E+00 1.0000000000E+00 8 8.6513312904E+01 1.0000000000E+00 1.0000000000E+00 9 4.0528822902E+01 1.0000000000E+00 1.0000000000E+00 10 1.9236632143E+01 1.0000000000E+00 1.0000000000E+00 11 8.9940831965E+00 1.0000000000E+00 1.0000000000E+00 12 4.2196143635E+00 1.0000000000E+00 1.0000000000E+00 13 1.7551697846E+00 1.0000000000E+00 1.0000000000E+00 14 7.7280507382E-01 1.0000000000E+00 1.0000000000E+00 15 3.0650133274E-01 1.0000000000E+00 1.0000000000E+00 P+ 1 4.2342436054E+04 1.0000000000E+00 1.0000000000E+00 2 9.4706268412E+03 1.0000000000E+00 1.0000000000E+00 3 2.9621262970E+03 1.0000000000E+00 1.0000000000E+00 4 1.1020733204E+03 1.0000000000E+00 1.0000000000E+00 5 4.5749328812E+02 1.0000000000E+00 1.0000000000E+00 6 2.0503288999E+02 1.0000000000E+00 1.0000000000E+00 7 9.6894528534E+01 1.0000000000E+00 1.0000000000E+00 8 4.7554401412E+01 1.0000000000E+00 1.0000000000E+00 9 2.3824930511E+01 1.0000000000E+00 1.0000000000E+00 10 1.1722490105E+01 1.0000000000E+00 1.0000000000E+00 11 5.8115034795E+00 1.0000000000E+00 1.0000000000E+00 12 2.8898859244E+00 1.0000000000E+00 1.0000000000E+00 13 1.3395747557E+00 1.0000000000E+00 1.0000000000E+00 14 5.9959978685E-01 1.0000000000E+00 1.0000000000E+00 15 2.4368414038E-01 1.0000000000E+00 1.0000000000E+00 D- 1 1.3501890391E+03 1.0000000000E+00 1.0000000000E+00 2 3.7564716365E+02 1.0000000000E+00 1.0000000000E+00 3 1.3996585812E+02 1.0000000000E+00 1.0000000000E+00 4 5.9673664799E+01 1.0000000000E+00 1.0000000000E+00 5 2.7463870530E+01 1.0000000000E+00 1.0000000000E+00 6 1.3133063478E+01 1.0000000000E+00 1.0000000000E+00 7 6.3500828076E+00 1.0000000000E+00 1.0000000000E+00 8 3.0510825230E+00 1.0000000000E+00 1.0000000000E+00 9 1.3627700727E+00 1.0000000000E+00 1.0000000000E+00 10 5.7971124485E-01 1.0000000000E+00 1.0000000000E+00 11 2.3061029948E-01 1.0000000000E+00 1.0000000000E+00 12 8.3288093817E-02 1.0000000000E+00 1.0000000000E+00 D+ 1 1.0702075072E+03 1.0000000000E+00 1.0000000000E+00 2 3.1945187783E+02 1.0000000000E+00 1.0000000000E+00 3 1.2333138961E+02 1.0000000000E+00 1.0000000000E+00 4 5.3702498596E+01 1.0000000000E+00 1.0000000000E+00 5 2.5083983991E+01 1.0000000000E+00 1.0000000000E+00 6 1.2101072705E+01 1.0000000000E+00 1.0000000000E+00 7 5.8961246674E+00 1.0000000000E+00 1.0000000000E+00 8 2.8482365449E+00 1.0000000000E+00 1.0000000000E+00 9 1.2779008274E+00 1.0000000000E+00 1.0000000000E+00 10 5.4489181360E-01 1.0000000000E+00 1.0000000000E+00 11 2.1768654296E-01 1.0000000000E+00 1.0000000000E+00 12 7.9206918483E-02 1.0000000000E+00 1.0000000000E+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ -7.3945553E+02 -1.0720208E+02 -1.9451940E+01 -2.9294567E+00 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6.4965258E-03 -1.7130986E-03 17 1.0670884E-02 -2.8590584E-03 18 1.1774889E-02 -3.0244749E-03 19 8.3047359E-03 -1.9413832E-03 20 2.8950595E-03 8.1234317E-04 21 3.0933147E-04 3.1602387E-03 22 2.4003377E-06 2.9952321E-03 23 2.3821617E-06 1.6011755E-03 24 2.8746670E-08 4.0804207E-04 * Radial Moments Sym Orb S+ 1 4.00430E+03 4.35520E+01 3.51559E-02 1.66789E-03 9.97807E-05 7.21780E-06 2 4.39361E+02 9.93873E+00 1.53054E-01 2.76838E-02 5.70758E-03 1.32805E-03 3 8.00230E+01 3.40909E+00 4.25960E-01 2.07798E-01 1.12277E-01 6.67111E-02 4 1.27258E+01 1.20931E+00 1.11656E+00 1.41217E+00 1.97516E+00 3.04552E+00 5 8.29897E-01 3.22274E-01 3.91313E+00 1.76576E+01 9.03712E+01 5.19396E+02 P- 1 1.41469E+02 9.87878E+00 1.30839E-01 2.10177E-02 4.01458E-03 8.91707E-04 2 2.54907E+01 3.29964E+00 4.21420E-01 2.06646E-01 1.13619E-01 6.94543E-02 3 3.74300E+00 1.08887E+00 1.22674E+00 1.72515E+00 2.71799E+00 4.77518E+00 P+ 1 1.20743E+02 9.41164E+00 1.35362E-01 2.23699E-02 4.38367E-03 9.97411E-04 2 2.19301E+01 3.19040E+00 4.31412E-01 2.16361E-01 1.21621E-01 7.59768E-02 3 3.24316E+00 1.05851E+00 1.25610E+00 1.80963E+00 2.92418E+00 5.27941E+00 D- 1 1.13657E+01 2.98718E+00 4.12045E-01 2.03758E-01 1.18573E-01 7.99571E-02 2 9.60001E-01 7.05183E-01 1.91605E+00 4.54071E+00 1.30704E+01 4.49983E+01 D+ 1 1.11086E+01 2.95839E+00 4.15445E-01 2.06984E-01 1.21307E-01 8.23626E-02 2 9.29774E-01 6.95610E-01 1.94250E+00 4.67269E+00 1.36703E+01 4.78871E+01 ****************************************************************************** Technetium [Kr]5s(2)4d(5) Nuclear Charge = 43.0000000000 Atomic Mass = 98.0000000000 Nuclear Radius = 1.079370D-04 Speed of Light = 137.0359895000 S+ P- P+ D- D+ Number of Closed Shells 5 3 3 1 1 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 2 0.23809524 0.0 0.0 0.0 3.0 2.0 3 0.47619048 0.0 0.0 0.0 2.0 3.0 4 0.23809524 0.0 0.0 0.0 1.0 4.0 5 0.02380952 0.0 0.0 0.0 0.0 5.0 * Energies Total Energy = -4.28411111745386D+03 Mass Energy = -4.28398824886693D+03 Kinetic Energy = 8.73504870190543D+03 Potential Energy = -8.73517157049237D+03 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 4.2333250016D+07 1.0000000000D+00 1.0000000000D+00 2 7.3679094128D+06 1.0000000000D+00 1.0000000000D+00 3 1.7135240515D+06 1.0000000000D+00 1.0000000000D+00 4 4.6643730815D+05 1.0000000000D+00 1.0000000000D+00 5 1.4360921587D+05 1.0000000000D+00 1.0000000000D+00 6 4.8671969937D+04 1.0000000000D+00 1.0000000000D+00 7 1.7853475562D+04 1.0000000000D+00 1.0000000000D+00 8 7.0002973809D+03 1.0000000000D+00 1.0000000000D+00 9 2.9033822984D+03 1.0000000000D+00 1.0000000000D+00 10 1.2629643656D+03 1.0000000000D+00 1.0000000000D+00 11 5.7231242614D+02 1.0000000000D+00 1.0000000000D+00 12 2.6839504674D+02 1.0000000000D+00 1.0000000000D+00 13 1.2903456255D+02 1.0000000000D+00 1.0000000000D+00 14 5.9901559636D+01 1.0000000000D+00 1.0000000000D+00 15 2.9334065466D+01 1.0000000000D+00 1.0000000000D+00 16 1.4153310359D+01 1.0000000000D+00 1.0000000000D+00 17 6.9118510557D+00 1.0000000000D+00 1.0000000000D+00 18 3.4276929065D+00 1.0000000000D+00 1.0000000000D+00 19 1.2478017339D+00 1.0000000000D+00 1.0000000000D+00 20 5.4512040679D-01 1.0000000000D+00 1.0000000000D+00 21 1.0151386789D-01 1.0000000000D+00 1.0000000000D+00 22 3.8087111097D-02 1.0000000000D+00 1.0000000000D+00 P- 1 4.3245575581D+05 1.0000000000D+00 1.0000000000D+00 2 6.2980600854D+04 1.0000000000D+00 1.0000000000D+00 3 1.3799700716D+04 1.0000000000D+00 1.0000000000D+00 4 3.8870032902D+03 1.0000000000D+00 1.0000000000D+00 5 1.3133814851D+03 1.0000000000D+00 1.0000000000D+00 6 5.0485855151D+02 1.0000000000D+00 1.0000000000D+00 7 2.1270170135D+02 1.0000000000D+00 1.0000000000D+00 8 9.5346074425D+01 1.0000000000D+00 1.0000000000D+00 9 4.4597088275D+01 1.0000000000D+00 1.0000000000D+00 10 2.1216329583D+01 1.0000000000D+00 1.0000000000D+00 11 9.9101380340D+00 1.0000000000D+00 1.0000000000D+00 12 4.6591775989D+00 1.0000000000D+00 1.0000000000D+00 13 1.9619384062D+00 1.0000000000D+00 1.0000000000D+00 14 8.7287220898D-01 1.0000000000D+00 1.0000000000D+00 15 3.5036830455D-01 1.0000000000D+00 1.0000000000D+00 P+ 1 4.6194016386D+04 1.0000000000D+00 1.0000000000D+00 2 1.0299633305D+04 1.0000000000D+00 1.0000000000D+00 3 3.2149335782D+03 1.0000000000D+00 1.0000000000D+00 4 1.1945571966D+03 1.0000000000D+00 1.0000000000D+00 5 4.9551800146D+02 1.0000000000D+00 1.0000000000D+00 6 2.2197195003D+02 1.0000000000D+00 1.0000000000D+00 7 1.0490252637D+02 1.0000000000D+00 1.0000000000D+00 8 5.1503111727D+01 1.0000000000D+00 1.0000000000D+00 9 2.5832216424D+01 1.0000000000D+00 1.0000000000D+00 10 1.2743580965D+01 1.0000000000D+00 1.0000000000D+00 11 6.3450617568D+00 1.0000000000D+00 1.0000000000D+00 12 3.1716563065D+00 1.0000000000D+00 1.0000000000D+00 13 1.4827757970D+00 1.0000000000D+00 1.0000000000D+00 14 6.7101647157D-01 1.0000000000D+00 1.0000000000D+00 15 2.7490923087D-01 1.0000000000D+00 1.0000000000D+00 D- 1 1.5962098297D+03 1.0000000000D+00 1.0000000000D+00 2 4.4076120625D+02 1.0000000000D+00 1.0000000000D+00 3 1.6365475306D+02 1.0000000000D+00 1.0000000000D+00 4 6.9815595527D+01 1.0000000000D+00 1.0000000000D+00 5 3.2200201244D+01 1.0000000000D+00 1.0000000000D+00 6 1.5494517344D+01 1.0000000000D+00 1.0000000000D+00 7 7.5538266480D+00 1.0000000000D+00 1.0000000000D+00 8 3.6775310365D+00 1.0000000000D+00 1.0000000000D+00 9 1.6935290820D+00 1.0000000000D+00 1.0000000000D+00 10 7.4750956100D-01 1.0000000000D+00 1.0000000000D+00 11 3.1122037631D-01 1.0000000000D+00 1.0000000000D+00 12 1.1766332135D-01 1.0000000000D+00 1.0000000000D+00 D+ 1 1.2522449551D+03 1.0000000000D+00 1.0000000000D+00 2 3.7376962133D+02 1.0000000000D+00 1.0000000000D+00 3 1.4437025004D+02 1.0000000000D+00 1.0000000000D+00 4 6.3031251781D+01 1.0000000000D+00 1.0000000000D+00 5 2.9541838352D+01 1.0000000000D+00 1.0000000000D+00 6 1.4354551685D+01 1.0000000000D+00 1.0000000000D+00 7 7.0550524720D+00 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6.1475101D-01 3.7198624D-01 21 1.8280609D-06 -4.6768520D-05 -8.2113908D-04 2.0320227D-02 -6.3203252D-01 22 -7.7810485D-07 1.9752445D-05 3.3463248D-04 -5.5483270D-03 -5.5160029D-01 *** Small Component *** 23 6.5208349D-05 -2.1747574D-05 -9.2494757D-06 -3.7084823D-06 -9.8434636D-07 24 2.3899966D-04 -7.9779107D-05 -3.3941191D-05 -1.3577777D-05 -3.6027277D-06 25 6.1565260D-04 -2.0537123D-04 -8.7346393D-05 -3.5035313D-05 -9.3000532D-06 26 1.4332352D-03 -4.7891399D-04 -2.0378721D-04 -8.1479589D-05 -2.1618053D-05 27 3.0629097D-03 -1.0235504D-03 -4.3541309D-04 -1.7476342D-04 -4.6395288D-05 28 6.1407598D-03 -2.0622921D-03 -8.7821651D-04 -3.5092623D-04 -9.3098876D-05 29 1.1569812D-02 -3.9095677D-03 -1.6656063D-03 -6.6930745D-04 -1.7771590D-04 30 2.0362382D-02 -7.0250826D-03 -3.0032456D-03 -1.1996039D-03 -3.1823074D-04 31 3.2746174D-02 -1.1736956D-02 -5.0418944D-03 -2.0321479D-03 -5.3983148D-04 32 4.5490822D-02 -1.7852239D-02 -7.7753996D-03 -3.1097291D-03 -8.2511955D-04 33 4.8938461D-02 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Component *** 1 1.2532035D-04 -5.4938754D-05 2.0592792D-05 2 4.2738293D-04 -1.8746259D-04 7.0308683D-05 3 1.4423979D-03 -6.3438361D-04 2.3771797D-04 4 5.2847270D-03 -2.3333630D-03 8.7712609D-04 5 1.9803860D-02 -8.8437071D-03 3.3189930D-03 6 6.6892027D-02 -3.0481263D-02 1.1529715D-02 7 1.8112219D-01 -8.6173599D-02 3.2661016D-02 8 3.4642467D-01 -1.7445836D-01 6.7362423D-02 9 3.8220698D-01 -1.9411988D-01 7.3700068D-02 10 1.7056114D-01 8.4076662D-02 -4.8228957D-02 11 1.7479508D-02 5.1461702D-01 -2.7505922D-01 12 1.0759326D-03 4.5991601D-01 -2.5652062D-01 13 -2.5565600D-04 7.6443899D-02 3.4920879D-01 14 9.9121068D-05 -4.0651887D-03 6.3843677D-01 15 -4.1805492D-05 1.3790060D-03 2.1741291D-01 *** Small Component *** 16 3.1226855D-05 -1.3717956D-05 5.1356321D-06 17 1.4272712D-04 -6.2695052D-05 2.3561684D-05 18 5.4302331D-04 -2.3943483D-04 8.9639856D-05 19 1.7800867D-03 -7.8665774D-04 2.9596949D-04 20 4.9383086D-03 -2.2067315D-03 8.2798403D-04 21 1.1424283D-02 -5.2068454D-03 1.9698807D-03 22 2.0902109D-02 -9.9497615D-03 3.7711014D-03 23 2.7209627D-02 -1.3715354D-02 5.2967782D-03 24 2.0638801D-02 -1.0508124D-02 3.9911922D-03 25 6.3023792D-03 3.1698324D-03 -1.8126133D-03 26 3.7958246D-04 1.3221844D-02 -7.0633272D-03 27 -2.0380234D-05 8.1046269D-03 -4.5197317D-03 28 -3.0008252D-05 8.7589575D-04 3.9876690D-03 29 -6.6378285D-06 -3.0485758D-05 4.8658682D-03 30 -1.2671379D-05 7.5538187D-06 1.0487234D-03 2P+ 3P+ 4P+ -1.0027430D+02 -1.6725541D+01 -2.0462936D+00 ------------ ------------ ------------ *** Large Component *** 1 8.0534373D-05 -3.5586065D-05 1.3292091D-05 2 6.4970959D-04 -2.8797251D-04 1.0801745D-04 3 3.6237769D-03 -1.6105667D-03 6.0202890D-04 4 1.5685511D-02 -7.0449555D-03 2.6487673D-03 5 5.4450698D-02 -2.4920523D-02 9.3601222D-03 6 1.4815101D-01 -7.0497916D-02 2.6782828D-02 7 2.9486337D-01 -1.4775900D-01 5.6330456D-02 8 3.7505151D-01 -1.9808914D-01 7.7129053D-02 9 2.3704612D-01 -4.4401228D-02 7.6615938D-03 10 5.1688601D-02 3.4003079D-01 -1.6910758D-01 11 1.5448111D-03 5.2942720D-01 -3.1256755D-01 12 7.2415840D-04 2.3783756D-01 -5.2181425D-02 13 -2.6276124D-04 2.2263542D-02 5.0042164D-01 14 6.6331515D-05 5.6786941D-04 5.3770710D-01 15 -2.4776372D-05 6.9431695D-05 1.3160804D-01 *** Small Component *** 16 1.0041647D-04 -4.4251027D-05 1.6512268D-05 17 4.5921964D-04 -2.0296714D-04 7.6115956D-05 18 1.5458458D-03 -6.8498199D-04 2.5588110D-04 19 4.2436598D-03 -1.9006541D-03 7.1432727D-04 20 9.6907627D-03 -4.4234148D-03 1.6606286D-03 21 1.7850594D-02 -8.4744901D-03 3.2183961D-03 22 2.4568387D-02 -1.2287023D-02 4.6826743D-03 23 2.1965866D-02 -1.1584089D-02 4.5096523D-03 24 9.8472556D-03 -1.8513287D-03 3.2294250D-04 25 1.5086062D-03 9.8968901D-03 -4.9203882D-03 26 3.1881619D-05 1.0881521D-02 -6.4224632D-03 27 1.0489698D-05 3.4570862D-03 -7.5897183D-04 28 -2.5916664D-06 2.2123130D-04 4.9713936D-03 29 4.3435632D-07 3.8099449D-06 3.5937297D-03 30 -1.0333290D-07 2.9307855D-07 5.6301097D-04 3D- 4D- -1.0397780D+01 -4.5943029D-01 ------------ ------------ *** Large Component *** 1 3.9213228D-04 -1.1472850D-04 2 3.4774505D-03 -1.0129902D-03 3 1.9332865D-02 -5.6945069D-03 4 7.2172777D-02 -2.1313567D-02 5 1.8868454D-01 -5.6833331D-02 6 3.2920277D-01 -9.6154278D-02 7 3.7202291D-01 -1.0206026D-01 8 2.2161219D-01 1.3669558D-02 9 4.6286989D-02 2.7040222D-01 10 1.0952788D-03 4.3595278D-01 11 7.4028793D-04 3.6369260D-01 12 -2.4413827D-05 1.3658287D-01 *** Small Component *** 13 1.1605629D-04 -3.3992742D-05 14 6.5208318D-04 -1.8990590D-04 15 2.3173413D-03 -6.8263917D-04 16 5.7521809D-03 -1.6986424D-03 17 1.0280806D-02 -3.0969221D-03 18 1.2478790D-02 -3.6452937D-03 19 9.8576162D-03 -2.7048682D-03 20 4.0978146D-03 2.5292477D-04 21 5.7925661D-04 3.3963701D-03 22 8.2963310D-06 3.6383082D-03 23 3.6734639D-06 1.9585485D-03 24 -2.0714796D-07 4.5223701D-04 3D+ 4D+ -1.0253975D+01 -4.4897382D-01 ------------ ------------ *** Large Component *** 1 4.4480092D-04 -1.2953077D-04 2 4.1226660D-03 -1.1955543D-03 3 2.2236772D-02 -6.5186285D-03 4 7.9880932D-02 -2.3510912D-02 5 2.0010625D-01 -5.9966615D-02 6 3.3532056D-01 -9.7095000D-02 7 3.6424567D-01 -9.7978822D-02 8 2.0558086D-01 2.6874566D-02 9 4.0211370D-02 2.8032885D-01 10 9.1015617D-04 4.3331521D-01 11 6.7025657D-04 3.5471802D-01 12 -6.7338816D-06 1.3137024D-01 *** Small Component *** 13 1.4440834D-04 -4.2045966D-05 14 7.5345061D-04 -2.1841621D-04 15 2.5547642D-03 -7.4873138D-04 16 6.0963621D-03 -1.7938512D-03 17 1.0482369D-02 -3.1406692D-03 18 1.2257587D-02 -3.5487186D-03 19 9.3389960D-03 -2.5118489D-03 20 3.6896195D-03 4.8177002D-04 21 4.9067482D-04 3.4197987D-03 22 7.3995668D-06 3.5171107D-03 23 3.5143386D-06 1.8621115D-03 24 -2.0454398D-08 4.2545272D-04 * Radial Moments Sym Orb S+ 1 4.23092D+03 4.47106D+01 3.42718D-02 1.58560D-03 9.25199D-05 6.52579D-06 2 4.67301D+02 1.02280D+01 1.48947D-01 2.62211D-02 5.26092D-03 1.19084D-03 3 8.61814D+01 3.52706D+00 4.12545D-01 1.94872D-01 1.01896D-01 5.85576D-02 4 1.43047D+01 1.27390D+00 1.06363D+00 1.27968D+00 1.69836D+00 2.47738D+00 5 1.08433D+00 3.59228D-01 3.52911D+00 1.43445D+01 6.60722D+01 3.41852D+02 P- 1 1.50378D+02 1.01686D+01 1.27185D-01 1.98623D-02 3.68804D-03 7.96183D-04 2 2.74688D+01 3.41866D+00 4.07218D-01 1.92887D-01 1.02362D-01 6.03400D-02 3 4.23555D+00 1.15391D+00 1.16081D+00 1.54184D+00 2.28752D+00 3.77255D+00 P+ 1 1.27272D+02 9.66353D+00 1.31808D-01 2.12061D-02 4.04472D-03 8.95497D-04 2 2.34445D+01 3.30011D+00 4.17289D-01 2.02344D-01 1.09882D-01 6.62526D-02 3 3.64321D+00 1.12062D+00 1.18927D+00 1.61910D+00 2.46484D+00 4.17888D+00 D- 1 1.22345D+01 3.10230D+00 3.95933D-01 1.87752D-01 1.04572D-01 6.73686D-02 2 1.22505D+00 8.01742D-01 1.66302D+00 3.34522D+00 7.99290D+00 2.24668D+01 D+ 1 1.19449D+01 3.07110D+00 3.99323D-01 1.90831D-01 1.07066D-01 6.94624D-02 2 1.18892D+00 7.91956D-01 1.68272D+00 3.42725D+00 8.29845D+00 2.36572D+01 ****************************************************************************** Ruthenium [Kr]5s(1)4d(7) Nuclear Charge = 44.0000000000 Atomic Mass = 102.0000000000 Nuclear Radius = 1.091993d-04 Speed of Light = 137.0359895000 S+ P- P+ D- D+ Number of Closed Shells 4 3 3 1 1 Open Shells 1 0 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.16666667 1.0 0.0 0.0 4.0 3.0 2 0.50000000 1.0 0.0 0.0 3.0 4.0 3 0.30000000 1.0 0.0 0.0 2.0 5.0 4 0.03333333 1.0 0.0 0.0 1.0 6.0 * Energies Total Energy = -4.52926712563593d+03 Mass Energy = -4.52912581381304d+03 Kinetic Energy = 9.24322281603586d+03 Potential Energy = -9.24336412785875d+03 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 4.0912841374d+07 1.0000000000d+00 1.0000000000d+00 2 7.0735411409d+06 1.0000000000d+00 1.0000000000d+00 3 1.6414309055d+06 1.0000000000d+00 1.0000000000d+00 4 4.4565006127d+05 1.0000000000d+00 1.0000000000d+00 5 1.3674630482d+05 1.0000000000d+00 1.0000000000d+00 6 4.6212202794d+04 1.0000000000d+00 1.0000000000d+00 7 1.6908078760d+04 1.0000000000d+00 1.0000000000d+00 8 6.6116796157d+03 1.0000000000d+00 1.0000000000d+00 9 2.7348340452d+03 1.0000000000d+00 1.0000000000d+00 10 1.1858689491d+03 1.0000000000d+00 1.0000000000d+00 11 5.3483342105d+02 1.0000000000d+00 1.0000000000d+00 12 2.4858450555d+02 1.0000000000d+00 1.0000000000d+00 13 1.1661980580d+02 1.0000000000d+00 1.0000000000d+00 14 5.5901245811d+01 1.0000000000d+00 1.0000000000d+00 15 2.7201198082d+01 1.0000000000d+00 1.0000000000d+00 16 1.2342075830d+01 1.0000000000d+00 1.0000000000d+00 17 6.3515377916d+00 1.0000000000d+00 1.0000000000d+00 18 3.2091235171d+00 1.0000000000d+00 1.0000000000d+00 19 1.2844486355d+00 1.0000000000d+00 1.0000000000d+00 20 5.4521214180d-01 1.0000000000d+00 1.0000000000d+00 21 9.0961756086d-02 1.0000000000d+00 1.0000000000d+00 22 3.4182597017d-02 1.0000000000d+00 1.0000000000d+00 P- 1 4.7699271479d+05 1.0000000000d+00 1.0000000000d+00 2 6.9280994886d+04 1.0000000000d+00 1.0000000000d+00 3 1.5116271582d+04 1.0000000000d+00 1.0000000000d+00 4 4.2342813999d+03 1.0000000000d+00 1.0000000000d+00 5 1.4230841166d+03 1.0000000000d+00 1.0000000000d+00 6 5.4467070349d+02 1.0000000000d+00 1.0000000000d+00 7 2.2874908572d+02 1.0000000000d+00 1.0000000000d+00 8 1.0233355625d+02 1.0000000000d+00 1.0000000000d+00 9 4.7811750868d+01 1.0000000000d+00 1.0000000000d+00 10 2.2755921227d+01 1.0000000000d+00 1.0000000000d+00 11 1.0629756790d+01 1.0000000000d+00 1.0000000000d+00 12 5.0124810901d+00 1.0000000000d+00 1.0000000000d+00 13 2.1181519694d+00 1.0000000000d+00 1.0000000000d+00 14 9.3762408768d-01 1.0000000000d+00 1.0000000000d+00 15 3.7193046070d-01 1.0000000000d+00 1.0000000000d+00 P+ 1 4.8543995342d+04 1.0000000000d+00 1.0000000000d+00 2 1.0807704910d+04 1.0000000000d+00 1.0000000000d+00 3 3.3709456769d+03 1.0000000000d+00 1.0000000000d+00 4 1.2516805791d+03 1.0000000000d+00 1.0000000000d+00 5 5.1891660966d+02 1.0000000000d+00 1.0000000000d+00 6 2.3239166908d+02 1.0000000000d+00 1.0000000000d+00 7 1.0981970188d+02 1.0000000000d+00 1.0000000000d+00 8 5.3926313334d+01 1.0000000000d+00 1.0000000000d+00 9 2.7051014690d+01 1.0000000000d+00 1.0000000000d+00 10 1.3347513970d+01 1.0000000000d+00 1.0000000000d+00 11 6.6617779646d+00 1.0000000000d+00 1.0000000000d+00 12 3.3352410557d+00 1.0000000000d+00 1.0000000000d+00 13 1.5726228786d+00 1.0000000000d+00 1.0000000000d+00 14 7.0861220356d-01 1.0000000000d+00 1.0000000000d+00 15 2.8919044095d-01 1.0000000000d+00 1.0000000000d+00 D- 1 1.5735043863d+03 1.0000000000d+00 1.0000000000d+00 2 4.3440774536d+02 1.0000000000d+00 1.0000000000d+00 3 1.6128885786d+02 1.0000000000d+00 1.0000000000d+00 4 6.8718815688d+01 1.0000000000d+00 1.0000000000d+00 5 3.1652835508d+01 1.0000000000d+00 1.0000000000d+00 6 1.5175114984d+01 1.0000000000d+00 1.0000000000d+00 7 7.3820622954d+00 1.0000000000d+00 1.0000000000d+00 8 3.5885686260d+00 1.0000000000d+00 1.0000000000d+00 9 1.6472555326d+00 1.0000000000d+00 1.0000000000d+00 10 7.1781447678d-01 1.0000000000d+00 1.0000000000d+00 11 2.9207912341d-01 1.0000000000d+00 1.0000000000d+00 12 1.0747255156d-01 1.0000000000d+00 1.0000000000d+00 D+ 1 1.2249170092d+03 1.0000000000d+00 1.0000000000d+00 2 3.6544765997d+02 1.0000000000d+00 1.0000000000d+00 3 1.4108485584d+02 1.0000000000d+00 1.0000000000d+00 4 6.1499581248d+01 1.0000000000d+00 1.0000000000d+00 5 2.8776177599d+01 1.0000000000d+00 1.0000000000d+00 6 1.3923412116d+01 1.0000000000d+00 1.0000000000d+00 7 6.8250206313d+00 1.0000000000d+00 1.0000000000d+00 8 3.3321118735d+00 1.0000000000d+00 1.0000000000d+00 9 1.5369734549d+00 1.0000000000d+00 1.0000000000d+00 10 6.7125113858d-01 1.0000000000d+00 1.0000000000d+00 11 2.7407960838d-01 1.0000000000d+00 1.0000000000d+00 12 1.0148688398d-01 1.0000000000d+00 1.0000000000d+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ -8.1770167d+02 -1.2047876d+02 -2.2481024d+01 -3.4523742d+00 -2.2299367d-01 ------------ ------------ ------------ ------------ ------------ *** Large Component *** 1 2.9865013d-05 -1.0021992d-05 -4.2902138d-06 -1.7325818d-06 -4.0984981d-07 2 9.8696284d-05 -3.3216409d-05 -1.4223030d-05 -5.7410686d-06 -1.3579427d-06 3 2.9584185d-04 -9.9913999d-05 -4.2812118d-05 -1.7297913d-05 -4.0922537d-06 4 8.5139188d-04 -2.8904975d-04 -1.2390365d-04 -5.0001524d-05 -1.1826297d-05 5 2.4242038d-03 -8.2721700d-04 -3.5500900d-04 -1.4356669d-04 -3.3969740d-05 6 6.8056886d-03 -2.3401285d-03 -1.0046823d-03 -4.0525638d-04 -9.5841147d-05 7 1.8554066d-02 -6.4427850d-03 -2.7723361d-03 -1.1226938d-03 -2.6570959d-04 8 4.7884324d-02 -1.7004036d-02 -7.3315008d-03 -2.9565575d-03 -6.9915528d-04 9 1.1263323d-01 -4.1769841d-02 -1.8148910d-02 -7.3727605d-03 -1.7458524d-03 10 2.2553301d-01 -9.2210403d-02 -4.0554509d-02 -1.6385081d-02 -3.8755057d-03 11 3.3788571d-01 -1.6693222d-01 -7.5796831d-02 -3.1152412d-02 -7.3909300d-03 12 2.9472318d-01 -1.9894659d-01 -9.4758278d-02 -3.8512726d-02 -9.1140617d-03 13 9.3959008d-02 1.2016972d-02 8.6757884d-03 2.3906441d-03 5.1081007d-04 14 2.3036066d-03 4.9070669d-01 3.5332868d-01 1.6128520d-01 3.8904210d-02 15 1.5820662d-03 5.2870799d-01 5.3921929d-01 2.5074038d-01 6.0546270d-02 16 -9.7369712d-04 1.1754771d-01 -1.3372979d-01 -5.8128688d-02 -1.3322254d-02 17 5.8076303d-04 -7.1308866d-03 -8.0315877d-01 -6.9237908d-01 -1.8666829d-01 18 -2.8481657d-04 4.0578518d-03 -3.5195185d-01 -3.5639729d-01 -9.4598220d-02 19 1.0079580d-04 -1.2472104d-03 -1.9174836d-02 8.4535169d-01 3.0376624d-01 20 -3.1535421d-05 3.1970016d-04 4.9287402d-04 5.4751890d-01 2.9754249d-01 21 6.9231093d-06 -7.3620276d-05 -2.8184599d-04 1.5657856d-02 -5.9132651d-01 22 -3.0803768d-06 3.2720708d-05 1.2316362d-04 -4.2133814d-03 -5.6165000d-01 *** Small Component *** 23 7.2366484d-05 -2.4233704d-05 -1.0372584d-05 -4.1914213d-06 -9.9161449d-07 24 2.6460533d-04 -8.8662637d-05 -3.7935927d-05 -1.5301204d-05 -3.6187098d-06 25 6.8080006d-04 -2.2805272d-04 -9.7624147d-05 -3.9462612d-05 -9.3367718d-06 26 1.5868724d-03 -5.3227404d-04 -2.2775139d-04 -9.1822505d-05 -2.1714060d-05 27 3.3939105d-03 -1.1392153d-03 -4.8787227d-04 -1.9732287d-04 -4.6691073d-05 28 6.8006843d-03 -2.2935094d-03 -9.8196786d-04 -3.9572037d-04 -9.3570743d-05 29 1.2793957d-02 -4.3480641d-03 -1.8656810d-03 -7.5537885d-04 -1.7877342d-04 30 2.2427955d-02 -7.7907393d-03 -3.3489552d-03 -1.3494370d-03 -3.1906697d-04 31 3.5687411d-02 -1.2949999d-02 -5.6108187d-03 -2.2785006d-03 -5.3951759d-04 32 4.8490552d-02 -1.9422207d-02 -8.5192626d-03 -3.4399126d-03 -8.1355060d-04 33 4.9640702d-02 -2.4062685d-02 -1.0901179d-02 -4.4787947d-03 -1.0625432d-03 34 2.9796737d-02 -1.9794572d-02 -9.4149334d-03 -3.8256149d-03 -9.0530145d-04 35 6.5342856d-03 7.1845593d-04 5.2222011d-04 1.3277252d-04 2.7595233d-05 36 1.1091989d-04 2.3166741d-02 1.6633516d-02 7.5895136d-03 1.8305862d-03 37 5.3011786d-05 1.7463773d-02 1.7773548d-02 8.2632209d-03 1.9952667d-03 38 -2.1961741d-05 2.6164015d-03 -2.9580926d-03 -1.2825227d-03 -2.9371242d-04 39 9.3839230d-06 -1.1354690d-04 -1.2794991d-02 -1.1024841d-02 -2.9721529d-03 40 -3.2583235d-06 4.5869225d-05 -3.9864313d-03 -4.0359783d-03 -1.0713471d-03 41 7.2474747d-07 -8.8877961d-06 -1.3744244d-04 6.0546385d-03 2.1755126d-03 42 -1.4610324d-07 1.4726313d-06 2.3149774d-06 2.5551375d-03 1.3884720d-03 43 1.2568395d-08 -1.3566408d-07 -5.4006417d-07 2.9839533d-05 -1.1270710d-03 44 -3.2496465d-09 3.5972357d-08 1.4518113d-07 -4.9202987d-06 -6.5624523d-04 2P- 3P- 4P- -1.1094662d+02 -1.8731304d+01 -2.2430900d+00 ------------ ------------ ------------ *** Large Component *** 1 1.2823778d-04 -5.6658966d-05 2.1460128d-05 2 4.3493332d-04 -1.9226552d-04 7.2865199d-05 3 1.4473611d-03 -6.4155617d-04 2.4292518d-04 4 5.2158805d-03 -2.3207201d-03 8.8155080d-04 5 1.9370298d-02 -8.7174769d-03 3.3057918d-03 6 6.5396170d-02 -3.0015032d-02 1.1473830d-02 7 1.7799153d-01 -8.5294536d-02 3.2666911d-02 8 3.4359208d-01 -1.7417938d-01 6.7987847d-02 9 3.8437266d-01 -1.9741196d-01 7.5811977d-02 10 1.7534254d-01 7.7751626d-02 -4.6140136d-02 11 1.8644405d-02 5.1484760d-01 -2.8026353d-01 12 9.8156326d-04 4.6313561d-01 -2.6008219d-01 13 -2.3345826d-04 7.6589211d-02 3.5970690d-01 14 7.6612790d-05 -3.7868255d-03 6.3218022d-01 15 -4.0601279d-05 1.4443911d-03 2.1847318d-01 *** Small Component *** 16 3.2099200d-05 -1.4212997d-05 5.3766178d-06 17 1.4482513d-04 -6.4111841d-05 2.4348506d-05 18 5.4637669d-04 -2.4285558d-04 9.1868225d-05 19 1.7875206d-03 -7.9608515d-04 3.0269451d-04 20 4.9681504d-03 -2.2375776d-03 8.4830806d-04 21 1.1541227d-02 -5.2982497d-03 2.0257762d-03 22 2.1254524d-02 -1.0190730d-02 3.9029277d-03 23 2.7931098d-02 -1.4172899d-02 5.5332191d-03 24 2.1480293d-02 -1.1060389d-02 4.2493471d-03 25 6.7071718d-03 3.0374045d-03 -1.7959068d-03 26 4.2014228d-04 1.3699676d-02 -7.4533997d-03 27 -2.5023521d-05 8.4654357d-03 -4.7532237d-03 28 -3.2427734d-05 9.1192052d-04 4.2677975d-03 29 -7.8726746d-06 -2.9351219d-05 4.9936038d-03 30 -1.3719238d-05 8.1361445d-06 1.0856851d-03 2P+ 3P+ 4P+ -1.0610760d+02 -1.7881235d+01 -2.1115877d+00 ------------ ------------ ------------ *** Large Component *** 1 8.1900981d-05 -3.6497169d-05 1.3769292d-05 2 6.5719372d-04 -2.9376606d-04 1.1125303d-04 3 3.6550667d-03 -1.6384230d-03 6.1862117d-04 4 1.5806419d-02 -7.1605257d-03 2.7183406d-03 5 5.4837500d-02 -2.5319115d-02 9.6072827d-03 6 1.4906526d-01 -7.1573379d-02 2.7461072d-02 7 2.9619173d-01 -1.4984058d-01 5.7744091d-02 8 3.7506472d-01 -1.9968128d-01 7.8495713d-02 9 2.3518185d-01 -4.1096529d-02 6.0818575d-03 10 5.0527551d-02 3.4878325d-01 -1.7676161d-01 11 1.3964422d-03 5.3054980d-01 -3.1947983d-01 12 6.8854139d-04 2.2775485d-01 -3.3889397d-02 13 -2.7034462d-04 2.0150399d-02 5.1132203d-01 14 5.9156690d-05 8.7353143d-04 5.2322387d-01 15 -2.6610575d-05 1.1451410d-04 1.3092807d-01 *** Small Component *** 16 1.0324733d-04 -4.5879959d-05 1.7292215d-05 17 4.7251068d-04 -2.1058773d-04 7.9731287d-05 18 1.5906608d-03 -7.1078339d-04 2.6819119d-04 19 4.3689495d-03 -1.9733566d-03 7.4881803d-04 20 9.9778245d-03 -4.5939912d-03 1.7422857d-03 21 1.8369813d-02 -8.7985991d-03 3.3745253d-03 22 2.5247685d-02 -1.2745826d-02 4.9101432d-03 23 2.2478274d-02 -1.1948289d-02 4.6960675d-03 24 9.9986804d-03 -1.7551394d-03 2.6398568d-04 25 1.5094531d-03 1.0389136d-02 -5.2632782d-03 26 2.9539568d-05 1.1173669d-02 -6.7263568d-03 27 1.0226626d-05 3.3949531d-03 -5.0585548d-04 28 -2.7470834d-06 2.0621042d-04 5.2313518d-03 29 3.9728039d-07 6.0156496d-06 3.5935648d-03 30 -1.1410807d-07 4.9832998d-07 5.7446687d-04 3D- 4D- -1.1295051d+01 -3.8935276d-01 ------------ ------------ *** Large Component *** 1 4.5860748d-04 -1.3377179d-04 2 4.0518175d-03 -1.1782864d-03 3 2.2246243d-02 -6.5381763d-03 4 8.1703298d-02 -2.4122663d-02 5 2.0765060d-01 -6.2432558d-02 6 3.4755763d-01 -1.0082784d-01 7 3.6587677d-01 -9.6630908d-02 8 1.8929146d-01 4.7915127d-02 9 3.1911586d-02 3.0477190d-01 10 8.4768076d-04 4.2638663d-01 11 5.9272944d-04 3.3924277d-01 12 6.0138576d-05 1.3295823d-01 *** Small Component *** 13 1.3524379d-04 -3.9486763d-05 14 7.5519050d-04 -2.1956605d-04 15 2.6486283d-03 -7.7849901d-04 16 6.4620192d-03 -1.9078442d-03 17 1.1218922d-02 -3.3734356d-03 18 1.3038863d-02 -3.7831629d-03 19 9.5838184d-03 -2.5318096d-03 20 3.4568936d-03 8.7579581d-04 21 3.9312000d-04 3.7754428d-03 22 6.0970903d-06 3.4870718d-03 23 2.7849121d-06 1.7698061d-03 24 7.4540012d-08 4.2074013d-04 3D+ 4D+ -1.1131411d+01 -3.7633365d-01 ------------ ------------ *** Large Component *** 1 5.2965351d-04 -1.5320569d-04 2 4.8787778d-03 -1.4090817d-03 3 2.5932251d-02 -7.5600160d-03 4 9.1392786d-02 -2.6835157d-02 5 2.2136229d-01 -6.5946383d-02 6 3.5415426d-01 -1.0156592d-01 7 3.5453015d-01 -8.9847983d-02 8 1.7048563d-01 6.5036749d-02 9 2.6196982d-02 3.1347434d-01 10 8.3980869d-04 4.2127014d-01 11 4.9921704d-04 3.3016566d-01 12 8.2986040d-05 1.2808639d-01 *** Small Component *** 13 1.7005167d-04 -4.9175834d-05 14 8.8177796d-04 -2.5457689d-04 15 2.9456010d-03 -8.5848789d-04 16 6.8905807d-03 -2.0226926d-03 17 1.1445641d-02 -3.4090634d-03 18 1.2750778d-02 -3.6560954d-03 19 8.9409821d-03 -2.2657239d-03 20 3.0049067d-03 1.1455035d-03 21 3.1358038d-04 3.7513819d-03 22 6.6513515d-06 3.3318216d-03 23 2.5196665d-06 1.6686123d-03 24 2.5625002d-07 3.9390770d-04 * Radial Moments Sym Orb S+ 1 4.46630d+03 4.58781d+01 3.34268d-02 1.50892d-03 8.59218d-05 5.91875d-06 2 4.96515d+02 1.05198d+01 1.45035d-01 2.48652d-02 4.85808d-03 1.07098d-03 3 9.26009d+01 3.64478d+00 3.99999d-01 1.83165d-01 9.27935d-02 5.16152d-02 4 1.56010d+01 1.32305d+00 1.02751d+00 1.19583d+00 1.53748d+00 2.17646d+00 5 9.49801d-01 3.42295d-01 3.69506d+00 1.58147d+01 7.71006d+01 4.23522d+02 P- 1 1.59692d+02 1.04612d+01 1.23708d-01 1.87936d-02 3.39449d-03 7.12732d-04 2 2.95413d+01 3.53800d+00 3.93944d-01 1.80467d-01 9.25621d-02 5.26994d-02 3 4.63294d+00 1.20217d+00 1.11788d+00 1.43214d+00 2.05270d+00 3.27646d+00 P+ 1 1.33990d+02 9.91591d+00 1.28431d-01 2.01295d-02 3.73951d-03 8.06191d-04 2 2.50067d+01 3.40955d+00 4.04104d-01 1.89696d-01 9.96555d-02 5.80881d-02 3 3.94866d+00 1.16526d+00 1.14706d+00 1.50873d+00 2.22296d+00 3.65509d+00 D- 1 1.31354d+01 3.21735d+00 3.81059d-01 1.73597d-01 9.27393d-02 5.72362d-02 2 1.30164d+00 8.23511d-01 1.63917d+00 3.30225d+00 8.04125d+00 2.34037d+01 D+ 1 1.28098d+01 3.18356d+00 3.84453d-01 1.76554d-01 9.50343d-02 5.90817d-02 2 1.25581d+00 8.10967d-01 1.66483d+00 3.41234d+00 8.47006d+00 2.51698d+01 ****************************************************************************** Rhodium [Kr]5s(1)4d(8) Nuclear Charge = 45.0000000000 Atomic Mass = 103.0000000000 Nuclear Radius = 1.095097d-04 Speed of Light = 137.0359895000 S+ P- P+ D- D+ Number of Closed Shells 4 3 3 1 1 Open Shells 1 0 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.33333333 1.0 0.0 0.0 4.0 4.0 2 0.53333333 1.0 0.0 0.0 3.0 5.0 3 0.13333333 1.0 0.0 0.0 2.0 6.0 * Energies Total Energy = -4.78264349677275d+03 Mass Energy = -4.78248378185152d+03 Kinetic Energy = 9.76938737129431d+03 Potential Energy = -9.76954708621554d+03 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 4.1024675217d+07 1.0000000000d+00 1.0000000000d+00 2 7.1289060767d+06 1.0000000000d+00 1.0000000000d+00 3 1.6611489955d+06 1.0000000000d+00 1.0000000000d+00 4 4.5193100947d+05 1.0000000000d+00 1.0000000000d+00 5 1.3874540148d+05 1.0000000000d+00 1.0000000000d+00 6 4.6890576398d+04 1.0000000000d+00 1.0000000000d+00 7 1.7151689966d+04 1.0000000000d+00 1.0000000000d+00 8 6.7030467914d+03 1.0000000000d+00 1.0000000000d+00 9 2.7712932164d+03 1.0000000000d+00 1.0000000000d+00 10 1.2011362787d+03 1.0000000000d+00 1.0000000000d+00 11 5.4138687038d+02 1.0000000000d+00 1.0000000000d+00 12 2.5114623643d+02 1.0000000000d+00 1.0000000000d+00 13 1.1661872176d+02 1.0000000000d+00 1.0000000000d+00 14 5.6501125194d+01 1.0000000000d+00 1.0000000000d+00 15 2.7523557542d+01 1.0000000000d+00 1.0000000000d+00 16 1.2264035190d+01 1.0000000000d+00 1.0000000000d+00 17 6.3409058244d+00 1.0000000000d+00 1.0000000000d+00 18 3.1842963078d+00 1.0000000000d+00 1.0000000000d+00 19 1.3561781920d+00 1.0000000000d+00 1.0000000000d+00 20 5.7668513035d-01 1.0000000000d+00 1.0000000000d+00 21 9.6178883987d-02 1.0000000000d+00 1.0000000000d+00 22 3.5553513501d-02 1.0000000000d+00 1.0000000000d+00 P- 1 5.4259551809d+05 1.0000000000d+00 1.0000000000d+00 2 7.8700126376d+04 1.0000000000d+00 1.0000000000d+00 3 1.7066179343d+04 1.0000000000d+00 1.0000000000d+00 4 4.7390705748d+03 1.0000000000d+00 1.0000000000d+00 5 1.5790445649d+03 1.0000000000d+00 1.0000000000d+00 6 6.0018713224d+02 1.0000000000d+00 1.0000000000d+00 7 2.5072623382d+02 1.0000000000d+00 1.0000000000d+00 8 1.1175043278d+02 1.0000000000d+00 1.0000000000d+00 9 5.2082756872d+01 1.0000000000d+00 1.0000000000d+00 10 2.4794030316d+01 1.0000000000d+00 1.0000000000d+00 11 1.1558160591d+01 1.0000000000d+00 1.0000000000d+00 12 5.4549141085d+00 1.0000000000d+00 1.0000000000d+00 13 2.3169436682d+00 1.0000000000d+00 1.0000000000d+00 14 1.0271071994d+00 1.0000000000d+00 1.0000000000d+00 15 4.0722723253d-01 1.0000000000d+00 1.0000000000d+00 P+ 1 5.1439550278d+04 1.0000000000d+00 1.0000000000d+00 2 1.1441905311d+04 1.0000000000d+00 1.0000000000d+00 3 3.5617567267d+03 1.0000000000d+00 1.0000000000d+00 4 1.3207254449d+03 1.0000000000d+00 1.0000000000d+00 5 5.4707436367d+02 1.0000000000d+00 1.0000000000d+00 6 2.4487201084d+02 1.0000000000d+00 1.0000000000d+00 7 1.1572688399d+02 1.0000000000d+00 1.0000000000d+00 8 5.6858890573d+01 1.0000000000d+00 1.0000000000d+00 9 2.8545759299d+01 1.0000000000d+00 1.0000000000d+00 10 1.4108971652d+01 1.0000000000d+00 1.0000000000d+00 11 7.0665092905d+00 1.0000000000d+00 1.0000000000d+00 12 3.5476520213d+00 1.0000000000d+00 1.0000000000d+00 13 1.6862506185d+00 1.0000000000d+00 1.0000000000d+00 14 7.6227141542d-01 1.0000000000d+00 1.0000000000d+00 15 3.1184761622d-01 1.0000000000d+00 1.0000000000d+00 D- 1 1.6856069459d+03 1.0000000000d+00 1.0000000000d+00 2 4.6426215301d+02 1.0000000000d+00 1.0000000000d+00 3 1.7207700231d+02 1.0000000000d+00 1.0000000000d+00 4 7.3253207167d+01 1.0000000000d+00 1.0000000000d+00 5 3.3741228339d+01 1.0000000000d+00 1.0000000000d+00 6 1.6190169413d+01 1.0000000000d+00 1.0000000000d+00 7 7.8943482212d+00 1.0000000000d+00 1.0000000000d+00 8 3.8537876337d+00 1.0000000000d+00 1.0000000000d+00 9 1.7887084709d+00 1.0000000000d+00 1.0000000000d+00 10 7.8657567943d-01 1.0000000000d+00 1.0000000000d+00 11 3.2274741028d-01 1.0000000000d+00 1.0000000000d+00 12 1.1961884529d-01 1.0000000000d+00 1.0000000000d+00 D+ 1 1.2768373366d+03 1.0000000000d+00 1.0000000000d+00 2 3.8092389819d+02 1.0000000000d+00 1.0000000000d+00 3 1.4710356573d+02 1.0000000000d+00 1.0000000000d+00 4 6.4161877081d+01 1.0000000000d+00 1.0000000000d+00 5 3.0054484316d+01 1.0000000000d+00 1.0000000000d+00 6 1.4561488560d+01 1.0000000000d+00 1.0000000000d+00 7 7.1600342911d+00 1.0000000000d+00 1.0000000000d+00 8 3.5098099160d+00 1.0000000000d+00 1.0000000000d+00 9 1.6390900415d+00 1.0000000000d+00 1.0000000000d+00 10 7.2337903990d-01 1.0000000000d+00 1.0000000000d+00 11 2.9834275037d-01 1.0000000000d+00 1.0000000000d+00 12 1.1153211606d-01 1.0000000000d+00 1.0000000000d+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ -8.5843296d+02 -1.2743417d+02 -2.4066412d+01 -3.7206993d+00 -2.2792980d-01 ------------ ------------ ------------ ------------ ------------ *** Large Component *** 1 3.2483832d-05 -1.0944394d-05 -4.7127918d-06 -1.9272252d-06 -4.4733652d-07 2 1.0650004d-04 -3.5987022d-05 -1.5499870d-05 -6.3360531d-06 -1.4706814d-06 3 3.1689268d-04 -1.0747387d-04 -4.6326780d-05 -1.8952810d-05 -4.3993790d-06 4 9.0603871d-04 -3.0891806d-04 -1.3319834d-04 -5.4442018d-05 -1.2637004d-05 5 2.5644467d-03 -8.7918151d-04 -3.7961541d-04 -1.5542651d-04 -3.6080292d-05 6 7.1592337d-03 -2.4734383d-03 -1.0681643d-03 -4.3646736d-04 -1.0131532d-04 7 1.9432155d-02 -6.7848799d-03 -2.9380043d-03 -1.2043976d-03 -2.7961459d-04 8 4.9935077d-02 -1.7835353d-02 -7.7357943d-03 -3.1609900d-03 -7.3382598d-04 9 1.1676284d-01 -4.3638002d-02 -1.9090522d-02 -7.8493211d-03 -1.8229155d-03 10 2.3164795d-01 -9.5648372d-02 -4.2342256d-02 -1.7344198d-02 -4.0287660d-03 11 3.4105450d-01 -1.7125468d-01 -7.8451236d-02 -3.2628926d-02 -7.5887017d-03 12 2.8799565d-01 -1.9653272d-01 -9.4319674d-02 -3.8949059d-02 -9.0675202d-03 13 8.5162778d-02 3.5260430d-02 2.1657414d-02 8.2434782d-03 1.9239019d-03 14 4.8068946d-04 5.1129136d-01 3.7949980d-01 1.7564527d-01 4.1481711d-02 15 1.8742737d-03 5.0934087d-01 5.2722513d-01 2.5125705d-01 5.9913701d-02 16 -1.1459114d-03 1.0256881d-01 -2.1143713d-01 -1.0922422d-01 -2.6421090d-02 17 7.1901432d-04 -8.9269924d-03 -8.1239674d-01 -7.4590727d-01 -1.9801249d-01 18 -3.6077654d-04 4.3667562d-03 -2.9016571d-01 -2.6987417d-01 -6.9059564d-02 19 1.3542921d-04 -1.4621525d-03 -1.3025872d-02 8.7148033d-01 3.1052098d-01 20 -4.0210997d-05 3.6019400d-04 -5.4303876d-04 5.2047488d-01 2.7798604d-01 21 8.3729368d-06 -7.8038033d-05 -1.0496130d-04 1.3973494d-02 -5.8573545d-01 22 -3.6673880d-06 3.4148286d-05 4.5571064d-05 -3.6826612d-03 -5.6457709d-01 *** Small Component *** 23 7.7035264d-05 -2.5900557d-05 -1.1152263d-05 -4.5626894d-06 -1.0590769d-06 24 2.8077714d-04 -9.4444716d-05 -4.0643777d-05 -1.6603884d-05 -3.8538343d-06 25 7.1972465d-04 -2.4206968d-04 -1.0424754d-04 -4.2662790d-05 -9.9028682d-06 26 1.6750396d-03 -5.6401900d-04 -2.4272193d-04 -9.9123753d-05 -2.3006846d-05 27 3.5777668d-03 -1.2059556d-03 -5.1959253d-04 -2.1273890d-04 -4.9382054d-05 28 7.1577983d-03 -2.4236091d-03 -1.0436070d-03 -4.2605252d-04 -9.8888320d-05 29 1.3445408d-02 -4.5907799d-03 -1.9820869d-03 -8.1228933d-04 -1.8856722d-04 30 2.3511196d-02 -8.2067637d-03 -3.5482417d-03 -1.4487238d-03 -3.3628871d-04 31 3.7229364d-02 -1.3602000d-02 -5.9329626d-03 -2.4383770d-03 -5.6623838d-04 32 5.0146602d-02 -2.0266313d-02 -8.9466048d-03 -3.6624399d-03 -8.5065104d-04 33 5.0455013d-02 -2.4837420d-02 -1.1351187d-02 -4.7192750d-03 -1.0975173d-03 34 2.9296386d-02 -1.9667092d-02 -9.4257751d-03 -3.8914587d-03 -9.0591387d-04 35 5.9290311d-03 2.2963339d-03 1.3990502d-03 5.2746959d-04 1.2303458d-04 36 2.3137480d-05 2.4275569d-02 1.7965006d-02 8.3109753d-03 1.9626433d-03 37 6.3303426d-05 1.6926008d-02 1.7483246d-02 8.3303712d-03 1.9863634d-03 38 -2.5813733d-05 2.2764475d-03 -4.6677771d-03 -2.4079138d-03 -5.8232764d-04 39 1.1635007d-05 -1.4238432d-04 -1.2932675d-02 -1.1868064d-02 -3.1503600d-03 40 -4.1233986d-06 4.9306202d-05 -3.2738353d-03 -3.0446687d-03 -7.7922937d-04 41 1.0048806d-06 -1.0759487d-05 -9.6015157d-05 6.4137640d-03 2.2851587d-03 42 -1.9284421d-07 1.7234797d-06 -2.5742939d-06 2.4980666d-03 1.3341301d-03 43 1.5846799d-08 -1.5118566d-07 -2.1222501d-07 2.7382625d-05 -1.1479836d-03 44 -4.0369463d-09 3.9780422d-08 5.7271648d-08 -4.3858334d-06 -6.7276367d-04 2P- 3P- 4P- -1.1759575d+02 -2.0165555d+01 -2.4488009d+00 ------------ ------------ ------------ *** Large Component *** 1 1.2797761d-04 -5.6965553d-05 2.1923135d-05 2 4.3071776d-04 -1.9180846d-04 7.3856128d-05 3 1.4116156d-03 -6.3034380d-04 2.4253586d-04 4 4.9928331d-03 -2.2372343d-03 8.6336113d-04 5 1.8376429d-02 -8.3292943d-03 3.2097200d-03 6 6.2215774d-02 -2.8726566d-02 1.1154891d-02 7 1.7136331d-01 -8.2587786d-02 3.2142248d-02 8 3.3732350d-01 -1.7175531d-01 6.8087576d-02 9 3.8871748d-01 -2.0264628d-01 7.9359703d-02 10 1.8578883d-01 6.1894169d-02 -3.9943138d-02 11 2.1431154d-02 5.0960980d-01 -2.8292938d-01 12 7.9741019d-04 4.7443523d-01 -2.7266379d-01 13 -1.5711832d-04 8.0827613d-02 3.5811379d-01 14 3.5075823d-05 -3.7081081d-03 6.3556683d-01 15 -3.2457723d-05 1.5035049d-03 2.2004797d-01 *** Small Component *** 16 3.2075358d-05 -1.4310232d-05 5.5011278d-06 17 1.4255719d-04 -6.3565229d-05 2.4525373d-05 18 5.3351098d-04 -2.3896726d-04 9.1864569d-05 19 1.7470271d-03 -7.8360311d-04 3.0269861d-04 20 4.8826477d-03 -2.2150991d-03 8.5339100d-04 21 1.1444100d-02 -5.2852141d-03 2.0527589d-03 22 2.1358641d-02 -1.0299471d-02 4.0084333d-03 23 2.8618083d-02 -1.4585716d-02 5.7832592d-03 24 2.2660378d-02 -1.1843893d-02 4.6403045d-03 25 7.4188785d-03 2.5277295d-03 -1.6231088d-03 26 5.1047659d-04 1.4140103d-02 -7.8455847d-03 27 -3.1951795d-05 9.0468177d-03 -5.1984454d-03 28 -3.4801572d-05 1.0065314d-03 4.4434743d-03 29 -9.1239310d-06 -3.0046596d-05 5.2543938d-03 30 -1.5193597d-05 8.8614615d-06 1.1440992d-03 2P+ 3P+ 4P+ -1.1225193d+02 -1.9214708d+01 -2.2974653d+00 ------------ ------------ ------------ *** Large Component *** 1 8.2015351d-05 -3.6844149d-05 1.4124392d-05 2 6.5453105d-04 -2.9494236d-04 1.1346048d-04 3 3.6382936d-03 -1.6442125d-03 6.3085026d-04 4 1.5731308d-02 -7.1843333d-03 2.7705184d-03 5 5.4620033d-02 -2.5424832d-02 9.8046164d-03 6 1.4863309d-01 -7.1948019d-02 2.8045926d-02 7 2.9564401d-01 -1.5082552d-01 5.9100603d-02 8 3.7493404d-01 -2.0118070d-01 8.0338741d-02 9 2.3585690d-01 -4.1755028d-02 6.3343084d-03 10 5.0926468d-02 3.5101887d-01 -1.8229007d-01 11 1.3635117d-03 5.3180041d-01 -3.2752715d-01 12 6.7830349d-04 2.2449616d-01 -2.5299157d-02 13 -2.8412644d-04 1.9614637d-02 5.1928647d-01 14 5.7089856d-05 1.0432277d-03 5.1675772d-01 15 -2.7500460d-05 1.1167485d-04 1.2727771d-01 *** Small Component *** 16 1.0477814d-04 -4.6932631d-05 1.7974383d-05 17 4.8034911d-04 -2.1578257d-04 8.2982807d-05 18 1.6206225d-03 -7.2996678d-04 2.7987678d-04 19 4.4564916d-03 -2.0289145d-03 7.8204649d-04 20 1.0192777d-02 -4.7306080d-03 1.8232754d-03 21 1.8792335d-02 -9.0731725d-03 3.5353287d-03 22 2.5865340d-02 -1.3166302d-02 5.1572492d-03 23 2.3073538d-02 -1.2360052d-02 4.9348453d-03 24 1.0301695d-02 -1.8324551d-03 2.8272350d-04 25 1.5643687d-03 1.0749315d-02 -5.5801527d-03 26 2.9715110d-05 1.1535387d-02 -7.1021392d-03 27 1.0388864d-05 3.4514134d-03 -3.8982150d-04 28 -2.9900650d-06 2.0785511d-04 5.5014354d-03 29 3.9703616d-07 7.4493478d-06 3.6810920d-03 30 -1.2248292d-07 5.0434605d-07 5.7991704d-04 3D- 4D- -1.2366835d+01 -4.3409710d-01 ------------ ------------ *** Large Component *** 1 4.5700403d-04 -1.3862000d-04 2 4.0149645d-03 -1.2154075d-03 3 2.2112655d-02 -6.7605562d-03 4 8.1613182d-02 -2.5096229d-02 5 2.0821261d-01 -6.5162824d-02 6 3.4935849d-01 -1.0567986d-01 7 3.6600539d-01 -9.9641268d-02 8 1.8552255d-01 5.4853250d-02 9 3.0653402d-02 3.1468700d-01 10 1.0761884d-03 4.2596157d-01 11 5.7616760d-04 3.2890320d-01 12 9.2970050d-05 1.2460605d-01 *** Small Component *** 13 1.3744019d-04 -4.1725004d-05 14 7.6980594d-04 -2.3299077d-04 15 2.7141528d-03 -8.2987131d-04 16 6.6592558d-03 -2.0476892d-03 17 1.1610498d-02 -3.6340393d-03 18 1.3535578d-02 -4.0951121d-03 19 9.9134296d-03 -2.6996086d-03 20 3.5106273d-03 1.0389417d-03 21 3.9324596d-04 4.0621397d-03 22 8.2622002d-06 3.6466004d-03 23 2.8098718d-06 1.8036893d-03 24 1.7492114d-07 4.1598889d-04 3D+ 4D+ -1.2181553d+01 -4.1770712d-01 ------------ ------------ *** Large Component *** 1 5.4851028d-04 -1.6481866d-04 2 5.0432047d-03 -1.5163146d-03 3 2.6748990d-02 -8.1067928d-03 4 9.4007624d-02 -2.8758909d-02 5 2.2621702d-01 -7.0076590d-02 6 3.5846487d-01 -1.0706676d-01 7 3.5097291d-01 -8.9993480d-02 8 1.6114871d-01 7.8748555d-02 9 2.3450495d-02 3.2605545d-01 10 1.0561902d-03 4.1833808d-01 11 4.5799683d-04 3.1611096d-01 12 1.1785629d-04 1.1773174d-01 *** Small Component *** 13 1.7940372d-04 -5.3889885d-05 14 9.2973389d-04 -2.7942650d-04 15 3.1011720d-03 -9.3957324d-04 16 7.2382163d-03 -2.2136697d-03 17 1.1952851d-02 -3.7018419d-03 18 1.3198168d-02 -3.9413109d-03 19 9.0660628d-03 -2.3244921d-03 20 2.9151701d-03 1.4235484d-03 21 2.8988439d-04 4.0294789d-03 22 8.6816299d-06 3.4347008d-03 23 2.4114807d-06 1.6667977d-03 24 3.8103076d-07 3.7955990d-04 * Radial Moments Sym Orb S+ 1 4.71099d+03 4.70547d+01 3.26185d-02 1.43736d-03 7.99134d-05 5.37715d-06 2 5.27112d+02 1.08145d+01 1.41301d-01 2.36048d-02 4.49333d-03 9.65032d-04 3 9.93818d+01 3.76387d+00 3.88111d-01 1.72414d-01 8.46980d-02 4.56558d-02 4 1.71451d+01 1.37912d+00 9.88792d-01 1.10745d+00 1.36972d+00 1.86404d+00 5 1.00590d+00 3.51292d-01 3.60471d+00 1.50826d+01 7.20314d+01 3.88213d+02 P- 1 1.69426d+02 1.07564d+01 1.20394d-01 1.78029d-02 3.12979d-03 6.39534d-04 2 3.17211d+01 3.65823d+00 3.81458d-01 1.69171d-01 8.39483d-02 4.62115d-02 3 5.11077d+00 1.25792d+00 1.07128d+00 1.31517d+00 1.80542d+00 2.75849d+00 P+ 1 1.40893d+02 1.01687d+01 1.25218d-01 1.91314d-02 3.46381d-03 7.27614d-04 2 2.66241d+01 3.51928d+00 3.91714d-01 1.78192d-01 9.06581d-02 5.11417d-02 3 4.31820d+00 1.21739d+00 1.10051d+00 1.38874d+00 1.96219d+00 3.09255d+00 D- 1 1.40654d+01 3.33192d+00 3.67348d-01 1.61073d-01 8.27012d-02 4.89959d-02 2 1.47935d+00 8.79042d-01 1.53561d+00 2.89196d+00 6.57096d+00 1.78374d+01 D+ 1 1.37008d+01 3.29539d+00 3.70751d-01 1.63922d-01 8.48241d-02 5.06340d-02 2 1.42439d+00 8.64894d-01 1.56110d+00 2.99479d+00 6.94735d+00 1.92954d+01 ****************************************************************************** Palladium [Kr]5s(0)4d(10) Nuclear Charge = 46.0000000000 Atomic Mass = 106.0000000000 Nuclear Radius = 1.104290d-04 Speed of Light = 137.0359895000 S+ P- P+ D- D+ Number of Closed Shells 4 3 3 2 2 Open Shells 0 0 0 0 0 * Energies Total Energy = -5.04439778866498d+03 Mass Energy = -5.04421623975549d+03 Kinetic Energy = 1.03138396638589d+04 Potential Energy = -1.03140212127684d+04 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 4.0172131999d+07 1.0000000000d+00 1.0000000000d+00 2 6.9361263153d+06 1.0000000000d+00 1.0000000000d+00 3 1.6050006136d+06 1.0000000000d+00 1.0000000000d+00 4 4.3489562510d+05 1.0000000000d+00 1.0000000000d+00 5 1.3310183955d+05 1.0000000000d+00 1.0000000000d+00 6 4.4872948255d+04 1.0000000000d+00 1.0000000000d+00 7 1.6377315442d+04 1.0000000000d+00 1.0000000000d+00 8 6.3886780779d+03 1.0000000000d+00 1.0000000000d+00 9 2.6350574426d+03 1.0000000000d+00 1.0000000000d+00 10 1.1389262652d+03 1.0000000000d+00 1.0000000000d+00 11 5.1167792963d+02 1.0000000000d+00 1.0000000000d+00 12 2.3583358211d+02 1.0000000000d+00 1.0000000000d+00 13 1.0519612857d+02 1.0000000000d+00 1.0000000000d+00 14 5.1870179722d+01 1.0000000000d+00 1.0000000000d+00 15 2.5370802885d+01 1.0000000000d+00 1.0000000000d+00 16 1.0814544481d+01 1.0000000000d+00 1.0000000000d+00 17 5.4133819391d+00 1.0000000000d+00 1.0000000000d+00 18 2.3244764306d+00 1.0000000000d+00 1.0000000000d+00 19 1.1374285871d+00 1.0000000000d+00 1.0000000000d+00 20 4.7439368433d-01 1.0000000000d+00 1.0000000000d+00 P- 1 5.9411513502d+05 1.0000000000d+00 1.0000000000d+00 2 8.6074852417d+04 1.0000000000d+00 1.0000000000d+00 3 1.8590037027d+04 1.0000000000d+00 1.0000000000d+00 4 5.1331300385d+03 1.0000000000d+00 1.0000000000d+00 5 1.7010067778d+03 1.0000000000d+00 1.0000000000d+00 6 6.4356936642d+02 1.0000000000d+00 1.0000000000d+00 7 2.6790460319d+02 1.0000000000d+00 1.0000000000d+00 8 1.1912173650d+02 1.0000000000d+00 1.0000000000d+00 9 5.5428542026d+01 1.0000000000d+00 1.0000000000d+00 10 2.6371629832d+01 1.0000000000d+00 1.0000000000d+00 11 1.2292451254d+01 1.0000000000d+00 1.0000000000d+00 12 5.8150562537d+00 1.0000000000d+00 1.0000000000d+00 13 2.4714690958d+00 1.0000000000d+00 1.0000000000d+00 14 1.0888654666d+00 1.0000000000d+00 1.0000000000d+00 15 4.2452062884d-01 1.0000000000d+00 1.0000000000d+00 P+ 1 5.4122752626d+04 1.0000000000d+00 1.0000000000d+00 2 1.2008540521d+04 1.0000000000d+00 1.0000000000d+00 3 3.7346423065d+03 1.0000000000d+00 1.0000000000d+00 4 1.3837198175d+03 1.0000000000d+00 1.0000000000d+00 5 5.7266860851d+02 1.0000000000d+00 1.0000000000d+00 6 2.5608529799d+02 1.0000000000d+00 1.0000000000d+00 7 1.2091350153d+02 1.0000000000d+00 1.0000000000d+00 8 5.9364512931d+01 1.0000000000d+00 1.0000000000d+00 9 2.9779997226d+01 1.0000000000d+00 1.0000000000d+00 10 1.4697191963d+01 1.0000000000d+00 1.0000000000d+00 11 7.3704795928d+00 1.0000000000d+00 1.0000000000d+00 12 3.6968530420d+00 1.0000000000d+00 1.0000000000d+00 13 1.7664132092d+00 1.0000000000d+00 1.0000000000d+00 14 7.9444020144d-01 1.0000000000d+00 1.0000000000d+00 15 3.2051294791d-01 1.0000000000d+00 1.0000000000d+00 D- 1 1.6898914648d+03 1.0000000000d+00 1.0000000000d+00 2 4.6460142360d+02 1.0000000000d+00 1.0000000000d+00 3 1.7192843426d+02 1.0000000000d+00 1.0000000000d+00 4 7.2993363105d+01 1.0000000000d+00 1.0000000000d+00 5 3.3509151633d+01 1.0000000000d+00 1.0000000000d+00 6 1.5976254064d+01 1.0000000000d+00 1.0000000000d+00 7 7.7390782446d+00 1.0000000000d+00 1.0000000000d+00 8 3.7376414206d+00 1.0000000000d+00 1.0000000000d+00 9 1.7266704866d+00 1.0000000000d+00 1.0000000000d+00 10 7.4680662496d-01 1.0000000000d+00 1.0000000000d+00 11 2.9677825430d-01 1.0000000000d+00 1.0000000000d+00 12 1.0526438421d-01 1.0000000000d+00 1.0000000000d+00 D+ 1 1.2672368996d+03 1.0000000000d+00 1.0000000000d+00 2 3.7776470332d+02 1.0000000000d+00 1.0000000000d+00 3 1.4564019700d+02 1.0000000000d+00 1.0000000000d+00 4 6.3332234304d+01 1.0000000000d+00 1.0000000000d+00 5 2.9549157011d+01 1.0000000000d+00 1.0000000000d+00 6 1.4216902820d+01 1.0000000000d+00 1.0000000000d+00 7 6.9390466898d+00 1.0000000000d+00 1.0000000000d+00 8 3.3505923832d+00 1.0000000000d+00 1.0000000000d+00 9 1.5517890685d+00 1.0000000000d+00 1.0000000000d+00 10 6.7176258900d-01 1.0000000000d+00 1.0000000000d+00 11 2.6743534259d-01 1.0000000000d+00 1.0000000000d+00 12 9.5469783210d-02 1.0000000000d+00 1.0000000000d+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ -9.0009720d+02 -1.3444755d+02 -2.5542095d+01 -3.8416979d+00 ------------ ------------ ------------ ------------ *** Large Component *** 1 3.6144956d-05 -1.2227084d-05 -5.2945118d-06 -2.1808740d-06 2 1.1904366d-04 -4.0386725d-05 -1.7489016d-05 -7.2042495d-06 3 3.5480141d-04 -1.2086542d-04 -5.2398047d-05 -2.1587890d-05 4 1.0143204d-03 -3.4733706d-04 -1.5056212d-04 -6.2034755d-05 5 2.8709218d-03 -9.8940037d-04 -4.2978677d-04 -1.7713311d-04 6 8.0146901d-03 -2.7826791d-03 -1.2079492d-03 -4.9786084d-04 7 2.1718250d-02 -7.6354853d-03 -3.3280818d-03 -1.3724677d-03 8 5.5604797d-02 -2.0009019d-02 -8.7241961d-03 -3.5990246d-03 9 1.2883513d-01 -4.8813335d-02 -2.1526834d-02 -8.8968703d-03 10 2.5001434d-01 -1.0537112d-01 -4.6964671d-02 -1.9460220d-02 11 3.4966199d-01 -1.8321508d-01 -8.5124716d-02 -3.5532048d-02 12 2.6617550d-01 -1.8489697d-01 -8.9458426d-02 -3.7720645d-02 13 6.1887335d-02 1.1767924d-01 6.9958787d-02 3.0748375d-02 14 -3.3320873d-03 5.6571269d-01 4.5655077d-01 2.1251603d-01 15 2.3060756d-03 4.3179948d-01 4.4840663d-01 2.2463377d-01 16 -1.2421405d-03 6.0660182d-02 -4.8104645d-01 -3.1295570d-01 17 7.1203178d-04 -6.8889311d-03 -7.6597804d-01 -8.0197836d-01 18 -3.6120119d-04 2.8548698d-03 -1.2033469d-01 1.7031428d-01 19 1.7269166d-04 -1.3367012d-03 7.3274708d-03 8.9831886d-01 20 -3.7808530d-05 2.5047408d-04 -2.2795517d-03 2.9572323d-01 *** Small Component *** 21 8.4134377d-05 -2.8404808d-05 -1.2301269d-05 -5.0669764d-06 22 3.0799579d-04 -1.0397826d-04 -4.4978051d-05 -1.8524623d-05 23 7.9090944d-04 -2.6715087d-04 -1.1572788d-04 -4.7670761d-05 24 1.8411265d-03 -6.2217858d-04 -2.6909816d-04 -1.1083043d-04 25 3.9308624d-03 -1.3310963d-03 -5.7701122d-04 -2.3770718d-04 26 7.8607637d-03 -2.6720804d-03 -1.1562438d-03 -4.7626941d-04 27 1.4727461d-02 -5.0588017d-03 -2.1984348d-03 -9.0607613d-04 28 2.5634247d-02 -9.0057548d-03 -3.9133092d-03 -1.6133389d-03 29 4.0162196d-02 -1.4863001d-02 -6.5347491d-03 -2.6991634d-03 30 5.2826676d-02 -2.1774615d-02 -9.6768877d-03 -4.0074935d-03 31 5.0390274d-02 -2.5867919d-02 -1.1989804d-02 -5.0024061d-03 32 2.6282368d-02 -1.7969652d-02 -8.6858539d-03 -3.6617550d-03 33 4.0978564d-03 7.5121583d-03 4.4402963d-03 1.9496471d-03 34 -1.5526710d-04 2.5761736d-02 2.0728488d-02 9.6440308d-03 35 7.4926184d-05 1.3779380d-02 1.4283617d-02 7.1547218d-03 36 -2.6305874d-05 1.2654731d-03 -9.9877757d-03 -6.4933546d-03 37 1.0656302d-05 -1.0220969d-04 -1.1269370d-02 -1.1792760d-02 38 -3.5278450d-06 2.7878905d-05 -1.1595595d-03 1.6402352d-03 39 1.1736803d-06 -9.1753365d-06 4.9129785d-05 6.0549526d-03 40 -1.6398663d-07 1.1282477d-06 -9.8545356d-06 1.2873336d-03 2P- 3P- 4P- -1.2430064d+02 -2.1489420d+01 -2.5195802d+00 ------------ ------------ ------------ *** Large Component *** 1 1.3126662d-04 -5.8839489d-05 2.2849462d-05 2 4.3946981d-04 -1.9707597d-04 7.6572378d-05 3 1.4246736d-03 -6.4061742d-04 2.4871746d-04 4 4.9643306d-03 -2.2398962d-03 8.7228376d-04 5 1.8102514d-02 -8.2622405d-03 3.2124888d-03 6 6.1213745d-02 -2.8450719d-02 1.1150007d-02 7 1.6924851d-01 -8.2100922d-02 3.2240294d-02 8 3.3547484d-01 -1.7187923d-01 6.8790976d-02 9 3.9027115d-01 -2.0512927d-01 8.1071140d-02 10 1.8896650d-01 5.8557490d-02 -3.8956664d-02 11 2.2146959d-02 5.1150576d-01 -2.8892618d-01 12 7.3267644d-04 4.7510937d-01 -2.7364916d-01 13 -1.5434317d-04 7.9678551d-02 3.7312413d-01 14 2.2301535d-05 -3.4827236d-03 6.2998278d-01 15 -3.3080776d-05 1.5327339d-03 2.1562973d-01 *** Small Component *** 16 3.3097056d-05 -1.4870143d-05 5.7678291d-06 17 1.4527025d-04 -6.5228809d-05 2.5398464d-05 18 5.3931074d-04 -2.4329747d-04 9.4366696d-05 19 1.7616494d-03 -7.9571296d-04 3.1021937d-04 20 4.9299486d-03 -2.2523577d-03 8.7551461d-04 21 1.1596161d-02 -5.3909669d-03 2.1132715d-03 22 2.1754852d-02 -1.0559323d-02 4.1465191d-03 23 2.9354618d-02 -1.5055032d-02 6.0267598d-03 24 2.3457983d-02 -1.2362915d-02 4.8883136d-03 25 7.7774657d-03 2.4678784d-03 -1.6325470d-03 26 5.4256532d-04 1.4636644d-02 -8.2621000d-03 27 -3.6858711d-05 9.3543328d-03 -5.3869745d-03 28 -3.7555948d-05 1.0249064d-03 4.7815141d-03 29 -1.0588624d-05 -2.8958665d-05 5.3623972d-03 30 -1.6213683d-05 9.2270339d-06 1.1445403d-03 2P+ 3P+ 4P+ -1.1841165d+02 -2.0428713d+01 -2.3466708d+00 ------------ ------------ ------------ *** Large Component *** 1 8.3072233d-05 -3.7602748d-05 1.4538821d-05 2 6.5998040d-04 -2.9970004d-04 1.1623209d-04 3 3.6578836d-03 -1.6657734d-03 6.4463679d-04 4 1.5804897d-02 -7.2745558d-03 2.8283498d-03 5 5.4897111d-02 -2.5754563d-02 1.0018895d-02 6 1.4949031d-01 -7.2955159d-02 2.8676876d-02 7 2.9722493d-01 -1.5291729d-01 6.0481924d-02 8 3.7535909d-01 -2.0287171d-01 8.1653656d-02 9 2.3393188d-01 -3.7657307d-02 4.3465552d-03 10 4.9469591d-02 3.6183940d-01 -1.9128023d-01 11 1.1544472d-03 5.3214245d-01 -3.3311813d-01 12 6.4929275d-04 2.1309116d-01 -2.5868535d-03 13 -2.9314872d-04 1.7254685d-02 5.3141125d-01 14 5.2430637d-05 1.2687151d-03 5.0091985d-01 15 -2.9045339d-05 1.4078921d-04 1.2329914d-01 *** Small Component *** 16 1.0728179d-04 -4.8413613d-05 1.8700995d-05 17 4.9249112d-04 -2.2292016d-04 8.6422808d-05 18 1.6617889d-03 -7.5413926d-04 2.9163172d-04 19 4.5732617d-03 -2.0980800d-03 8.1531319d-04 20 1.0470517d-02 -4.8969384d-03 1.9038787d-03 21 1.9319921d-02 -9.4029690d-03 3.6944251d-03 22 2.6576477d-02 -1.3641404d-02 5.3933042d-03 23 2.3604141d-02 -1.2735149d-02 5.1247058d-03 24 1.0437354d-02 -1.6902703d-03 2.0094837d-04 25 1.5511820d-03 1.1309086d-02 -5.9758930d-03 26 2.5708832d-05 1.1788783d-02 -7.3771833d-03 27 1.0150559d-05 3.3443811d-03 -4.1762693d-05 28 -3.1585899d-06 1.8714237d-04 5.7621978d-03 29 3.7163422d-07 9.2448667d-06 3.6427939d-03 30 -1.3138704d-07 6.4599855d-07 5.6954163d-04 3D- 4D- -1.3319163d+01 -3.4002097d-01 ------------ ------------ *** Large Component *** 1 5.1471919d-04 -1.5439023d-04 2 4.5142491d-03 -1.3555506d-03 3 2.4695557d-02 -7.4727454d-03 4 9.0266638d-02 -2.7574253d-02 5 2.2571503d-01 -6.9890229d-02 6 3.6658805d-01 -1.0964425d-01 7 3.5825332d-01 -9.0137235d-02 8 1.5554515d-01 9.2994886d-02 9 1.9413995d-02 3.4097471d-01 10 6.7825854d-04 4.1191126d-01 11 7.9337113d-06 3.0802355d-01 12 1.2445445d-05 1.2631161d-01 *** Small Component *** 13 1.5499832d-04 -4.6512703d-05 14 8.6588694d-04 -2.5998853d-04 15 3.0302782d-03 -9.1699013d-04 16 7.3529459d-03 -2.2461299d-03 17 1.2543913d-02 -3.8845466d-03 18 1.4109589d-02 -4.2208451d-03 19 9.6073129d-03 -2.4181088d-03 20 2.8977742d-03 1.7346850d-03 21 2.4376414d-04 4.3245153d-03 22 4.7202769d-06 3.4360088d-03 23 -2.9462939d-07 1.6197986d-03 24 -8.1084978d-08 3.9557584d-04 3D+ 4D+ -1.3109776d+01 -3.1925473d-01 ------------ ------------ *** Large Component *** 1 6.2893929d-04 -1.8584433d-04 2 5.7593640d-03 -1.7102849d-03 3 3.0291718d-02 -9.0403980d-03 4 1.0512338d-01 -3.1816827d-02 5 2.4646155d-01 -7.5072088d-02 6 3.7549976d-01 -1.1034269d-01 7 3.3764305d-01 -7.5579294d-02 8 1.2934777d-01 1.2230488d-01 9 1.3198915d-02 3.5017679d-01 10 7.1212168d-04 4.0051229d-01 11 -8.2695887d-05 2.9506800d-01 12 3.6303831d-05 1.2023913d-01 *** Small Component *** 13 2.0482253d-04 -6.0494293d-05 14 1.0572610d-03 -3.1383596d-04 15 3.4944721d-03 -1.0425364d-03 16 8.0423125d-03 -2.4333424d-03 17 1.2913496d-02 -3.9324584d-03 18 1.3661490d-02 -4.0137204d-03 19 8.5866311d-03 -1.9220881d-03 20 2.2862871d-03 2.1604921d-03 21 1.5875930d-04 4.2108153d-03 22 5.6400096d-06 3.1688624d-03 23 -4.1459262d-07 1.4730466d-03 24 1.0879463d-07 3.5864486d-04 * Radial Moments Sym Orb S+ 1 4.96516d+03 4.82408d+01 3.18442d-02 1.37047d-03 7.44298d-05 4.88925d-06 2 5.59122d+02 1.11120d+01 1.37734d-01 2.24316d-02 4.16250d-03 8.70993d-04 3 1.06491d+02 3.88355d+00 3.76888d-01 1.62568d-01 7.75120d-02 4.05363d-02 4 1.86266d+01 1.42968d+00 9.56711d-01 1.03774d+00 1.24383d+00 1.63931d+00 P- 1 1.79598d+02 1.10545d+01 1.17233d-01 1.68831d-02 2.89057d-03 5.75162d-04 2 3.40084d+01 3.77916d+00 3.69708d-01 1.58883d-01 7.63605d-02 4.06897d-02 3 5.55982d+00 1.30686d+00 1.03438d+00 1.22808d+00 1.63322d+00 2.42268d+00 P+ 1 1.47985d+02 1.04220d+01 1.22157d-01 1.82043d-02 3.21421d-03 6.58290d-04 2 2.82940d+01 3.62906d+00 3.80068d-01 1.67714d-01 8.27249d-02 4.52179d-02 3 4.65161d+00 1.26211d+00 1.06446d+00 1.30154d+00 1.78556d+00 2.73942d+00 D- 1 1.50360d+01 3.44767d+00 3.54396d-01 1.49636d-01 7.38318d-02 4.19280d-02 2 1.54923d+00 8.96620d-01 1.52772d+00 2.92482d+00 6.92493d+00 2.00297d+01 D+ 1 1.46282d+01 3.40818d+00 3.57815d-01 1.52390d-01 7.58005d-02 4.33810d-02 2 1.47796d+00 8.77660d-01 1.56433d+00 3.08221d+00 7.55121d+00 2.27023d+01 ****************************************************************************** Silver [Kr]5s(1)4d(10) Nuclear Charge = 47.0000000000 Atomic Mass = 107.0000000000 Nuclear Radius = 1.107316d-04 Speed of Light = 137.0359895000 S+ P- P+ D- D+ Number of Closed Shells 4 3 3 2 2 Open Shells 1 0 0 0 0 Conf Weight Open Shell Occupation Numbers 1 1.00000000 1.0 0.0 0.0 0.0 0.0 * Energies Total Energy = -5.31463104478336d+03 Mass Energy = -5.31442619696920d+03 Kinetic Energy = 1.08770343466617d+04 Potential Energy = -1.08772391944759d+04 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 4.2608958525d+07 1.0000000000d+00 1.0000000000d+00 2 7.6239693335d+06 1.0000000000d+00 1.0000000000d+00 3 1.8134179967d+06 1.0000000000d+00 1.0000000000d+00 4 5.0028857730d+05 1.0000000000d+00 1.0000000000d+00 5 1.5505039646d+05 1.0000000000d+00 1.0000000000d+00 6 5.2669395294d+04 1.0000000000d+00 1.0000000000d+00 7 1.9317886781d+04 1.0000000000d+00 1.0000000000d+00 8 7.5599143458d+03 1.0000000000d+00 1.0000000000d+00 9 3.1245533608d+03 1.0000000000d+00 1.0000000000d+00 10 1.3524914415d+03 1.0000000000d+00 1.0000000000d+00 11 6.0853877509d+02 1.0000000000d+00 1.0000000000d+00 12 2.8187747620d+02 1.0000000000d+00 1.0000000000d+00 13 1.3122730089d+02 1.0000000000d+00 1.0000000000d+00 14 6.3208209625d+01 1.0000000000d+00 1.0000000000d+00 15 3.0714358002d+01 1.0000000000d+00 1.0000000000d+00 16 1.3668800055d+01 1.0000000000d+00 1.0000000000d+00 17 7.0955521804d+00 1.0000000000d+00 1.0000000000d+00 18 3.5445486178d+00 1.0000000000d+00 1.0000000000d+00 19 1.5502711925d+00 1.0000000000d+00 1.0000000000d+00 20 6.5780616656d-01 1.0000000000d+00 1.0000000000d+00 21 1.0618684328d-01 1.0000000000d+00 1.0000000000d+00 22 3.8253006913d-02 1.0000000000d+00 1.0000000000d+00 P- 1 6.7836072909d+05 1.0000000000d+00 1.0000000000d+00 2 9.8134049709d+04 1.0000000000d+00 1.0000000000d+00 3 2.1088743246d+04 1.0000000000d+00 1.0000000000d+00 4 5.7782873514d+03 1.0000000000d+00 1.0000000000d+00 5 1.8993140747d+03 1.0000000000d+00 1.0000000000d+00 6 7.1375620881d+02 1.0000000000d+00 1.0000000000d+00 7 2.9554328482d+02 1.0000000000d+00 1.0000000000d+00 8 1.3092318948d+02 1.0000000000d+00 1.0000000000d+00 9 6.0778539321d+01 1.0000000000d+00 1.0000000000d+00 10 2.8934870299d+01 1.0000000000d+00 1.0000000000d+00 11 1.3451003430d+01 1.0000000000d+00 1.0000000000d+00 12 6.3665423987d+00 1.0000000000d+00 1.0000000000d+00 13 2.7312491552d+00 1.0000000000d+00 1.0000000000d+00 14 1.2137344613d+00 1.0000000000d+00 1.0000000000d+00 15 4.8097715875d-01 1.0000000000d+00 1.0000000000d+00 P+ 1 5.8541972705d+04 1.0000000000d+00 1.0000000000d+00 2 1.2940407759d+04 1.0000000000d+00 1.0000000000d+00 3 4.0158898841d+03 1.0000000000d+00 1.0000000000d+00 4 1.4860133328d+03 1.0000000000d+00 1.0000000000d+00 5 6.1459012177d+02 1.0000000000d+00 1.0000000000d+00 6 2.7478654786d+02 1.0000000000d+00 1.0000000000d+00 7 1.2981537910d+02 1.0000000000d+00 1.0000000000d+00 8 6.3809510126d+01 1.0000000000d+00 1.0000000000d+00 9 3.2071820521d+01 1.0000000000d+00 1.0000000000d+00 10 1.5886689159d+01 1.0000000000d+00 1.0000000000d+00 11 8.0023568998d+00 1.0000000000d+00 1.0000000000d+00 12 4.0360218895d+00 1.0000000000d+00 1.0000000000d+00 13 1.9379652922d+00 1.0000000000d+00 1.0000000000d+00 14 8.7943157026d-01 1.0000000000d+00 1.0000000000d+00 15 3.6106596228d-01 1.0000000000d+00 1.0000000000d+00 D- 1 1.9368620136d+03 1.0000000000d+00 1.0000000000d+00 2 5.2913189302d+02 1.0000000000d+00 1.0000000000d+00 3 1.9532772812d+02 1.0000000000d+00 1.0000000000d+00 4 8.3028322806d+01 1.0000000000d+00 1.0000000000d+00 5 3.8234346364d+01 1.0000000000d+00 1.0000000000d+00 6 1.8366702703d+01 1.0000000000d+00 1.0000000000d+00 7 8.9877853250d+00 1.0000000000d+00 1.0000000000d+00 8 4.4138697720d+00 1.0000000000d+00 1.0000000000d+00 9 2.0836185803d+00 1.0000000000d+00 1.0000000000d+00 10 9.2922927398d-01 1.0000000000d+00 1.0000000000d+00 11 3.8618920973d-01 1.0000000000d+00 1.0000000000d+00 12 1.4470672274d-01 1.0000000000d+00 1.0000000000d+00 D+ 1 1.4243504460d+03 1.0000000000d+00 1.0000000000d+00 2 4.2453917701d+02 1.0000000000d+00 1.0000000000d+00 3 1.6383025014d+02 1.0000000000d+00 1.0000000000d+00 4 7.1496963103d+01 1.0000000000d+00 1.0000000000d+00 5 3.3538871910d+01 1.0000000000d+00 1.0000000000d+00 6 1.6284355625d+01 1.0000000000d+00 1.0000000000d+00 7 8.0429677985d+00 1.0000000000d+00 1.0000000000d+00 8 3.9624411718d+00 1.0000000000d+00 1.0000000000d+00 9 1.8804051595d+00 1.0000000000d+00 1.0000000000d+00 10 8.4197572490d-01 1.0000000000d+00 1.0000000000d+00 11 3.5192303645d-01 1.0000000000d+00 1.0000000000d+00 12 1.3311073696d-01 1.0000000000d+00 1.0000000000d+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ -9.4315569d+02 -1.4199243d+02 -2.7384308d+01 -4.2741062d+00 -2.3694345d-01 ------------ ------------ ------------ ------------ ------------ *** Large Component *** 1 3.6677092d-05 -1.2454389d-05 -5.4214566d-06 -2.2645924d-06 -5.0581132d-07 2 1.1724888d-04 -3.9934716d-05 -1.7387872d-05 -7.2606615d-06 -1.6217769d-06 3 3.4056831d-04 -1.1643061d-04 -5.0736167d-05 -2.1201757d-05 -4.7356246d-06 4 9.4872451d-04 -3.2616678d-04 -1.4217989d-04 -5.9366089d-05 -1.3261093d-05 5 2.6236705d-03 -9.0722399d-04 -3.9604359d-04 -1.6562496d-04 -3.6994843d-05 6 7.1902615d-03 -2.5067788d-03 -1.0945896d-03 -4.5695340d-04 -1.0208310d-04 7 1.9231949d-02 -6.7761430d-03 -2.9668867d-03 -1.2422377d-03 -2.7748450d-04 8 4.8977775d-02 -1.7650467d-02 -7.7409347d-03 -3.2319713d-03 -7.2216239d-04 9 1.1422885d-01 -4.3005297d-02 -1.9021006d-02 -7.9872850d-03 -1.7845919d-03 10 2.2732586d-01 -9.4307695d-02 -4.2200225d-02 -1.7666190d-02 -3.9503029d-03 11 3.3849155d-01 -1.6964471d-01 -7.8506294d-02 -3.3339646d-02 -7.4583094d-03 12 2.9223449d-01 -1.9813555d-01 -9.6005981d-02 -4.0566718d-02 -9.0990143d-03 13 9.0209869d-02 2.6702406d-02 1.7438170d-02 6.7523457d-03 1.5428988d-03 14 1.2367005d-03 5.0680770d-01 3.8006587d-01 1.7980144d-01 4.0833354d-02 15 1.7771372d-03 5.1654167d-01 5.3950191d-01 2.6486463d-01 6.1006835d-02 16 -1.1147831d-03 1.0542624d-01 -2.1300998d-01 -1.1625349d-01 -2.7568872d-02 17 7.0707347d-04 -9.5983804d-03 -8.2670010d-01 -7.9084041d-01 -2.0255987d-01 18 -3.5934813d-04 4.5525862d-03 -2.7969098d-01 -2.4023939d-01 -5.7802022d-02 19 1.3853275d-04 -1.5770165d-03 -1.1364086d-02 8.9152546d-01 3.0794953d-01 20 -3.9498734d-05 3.7337312d-04 -9.8556793d-04 5.0522291d-01 2.5664474d-01 21 7.8092993d-06 -7.6575144d-05 -4.1385070d-05 1.2624426d-02 -5.7197484d-01 22 -3.3941827d-06 3.3235335d-05 1.7501975d-05 -3.3681080d-03 -5.7176909d-01 *** Small Component *** 23 8.2726025d-05 -2.8030267d-05 -1.2200752d-05 -5.0986000d-06 -1.1387609d-06 24 3.0020011d-04 -1.0177416d-04 -4.4274616d-05 -1.8476479d-05 -4.1270304d-06 25 7.5943366d-04 -2.5741410d-04 -1.1206349d-04 -4.6842764d-05 -1.0462087d-05 26 1.7507526d-03 -5.9419146d-04 -2.5849073d-04 -1.0783910d-04 -2.4088265d-05 27 3.7149893d-03 -1.2619475d-03 -5.4964393d-04 -2.2985039d-04 -5.1335285d-05 28 7.4067165d-03 -2.5277182d-03 -1.1002956d-03 -4.5890390d-04 -1.0251159d-04 29 1.3870171d-02 -4.7711817d-03 -2.0823969d-03 -8.7158325d-04 -1.9466651d-04 30 2.4235968d-02 -8.5198345d-03 -3.7235468d-03 -1.5532937d-03 -3.4704073d-04 31 3.8470691d-02 -1.4130520d-02 -6.2295508d-03 -2.6146024d-03 -5.8411367d-04 32 5.2119919d-02 -2.1121132d-02 -9.4219934d-03 -3.9415932d-03 -8.8129388d-04 33 5.3096885d-02 -2.6038455d-02 -1.2018364d-02 -5.1016055d-03 -1.1411706d-03 34 3.1534209d-02 -2.0996491d-02 -1.0158005d-02 -4.2910124d-03 -9.6241583d-04 35 6.6746138d-03 1.8049359d-03 1.1701919d-03 4.4685599d-04 1.0217964d-04 36 6.3424157d-05 2.5446114d-02 1.9019912d-02 8.9931784d-03 2.0421967d-03 37 6.3507711d-05 1.8137397d-02 1.8899020d-02 9.2762604d-03 2.1365328d-03 38 -2.6552648d-05 2.4708363d-03 -4.9626361d-03 -2.7042127d-03 -6.4114156d-04 39 1.2120762d-05 -1.6185159d-04 -1.3922274d-02 -1.3310648d-02 -3.4090541d-03 40 -4.3375229d-06 5.4174741d-05 -3.3296268d-03 -2.8599798d-03 -6.8827357d-04 41 1.0995557d-06 -1.2381950d-05 -8.9586169d-05 7.0151879d-03 2.4229841d-03 42 -2.0217515d-07 1.8996330d-06 -5.0178934d-06 2.5898325d-03 1.3154927d-03 43 1.5436090d-08 -1.5414876d-07 -9.1970812d-08 2.5994787d-05 -1.1778942d-03 44 -3.8207379d-09 3.9351537d-08 2.4690298d-08 -4.1608973d-06 -7.0672695d-04 2P- 3P- 4P- -1.3153025d+02 -2.3175594d+01 -2.8773304d+00 ------------ ------------ ------------ *** Large Component *** 1 1.3032839d-04 -5.8808008d-05 2.3251667d-05 2 4.3334009d-04 -1.9560828d-04 7.7374188d-05 3 1.3835346d-03 -6.2621996d-04 2.4757248d-04 4 4.7240418d-03 -2.1448031d-03 8.5015051d-04 5 1.7019067d-02 -7.8165678d-03 3.0951404d-03 6 5.7611110d-02 -2.6909372d-02 1.0731511d-02 7 1.6126870d-01 -7.8579789d-02 3.1425153d-02 8 3.2690282d-01 -1.6795173d-01 6.8363224d-02 9 3.9422903d-01 -2.1013599d-01 8.4943765d-02 10 2.0265413d-01 3.7385149d-02 -3.0061643d-02 11 2.6379388d-02 5.0053736d-01 -2.8791506d-01 12 4.5524256d-04 4.9121161d-01 -2.9280979d-01 13 -1.7126864d-05 8.7717451d-02 3.5668879d-01 14 -4.2752267d-05 -3.4190642d-03 6.4051862d-01 15 -1.7624384d-05 1.5858928d-03 2.2236592d-01 *** Small Component *** 16 3.2949291d-05 -1.4904321d-05 5.8874962d-06 17 1.4243862d-04 -6.4367636d-05 2.5509030d-05 18 5.2342007d-04 -2.3776643d-04 9.3927689d-05 19 1.7077080d-03 -7.7619409d-04 3.0799238d-04 20 4.8004119d-03 -2.2073686d-03 8.7386745d-04 21 1.1392962d-02 -5.3228755d-03 2.1232841d-03 22 2.1690209d-02 -1.0575338d-02 4.2292371d-03 23 2.9939371d-02 -1.5397556d-02 6.2687927d-03 24 2.4797332d-02 -1.3253301d-02 5.3598823d-03 25 8.7397772d-03 1.6582058d-03 -1.3203157d-03 26 6.8806155d-04 1.4982491d-02 -8.6118267d-03 27 -4.6673528d-05 1.0119719d-02 -6.0310940d-03 28 -3.9992403d-05 1.1860229d-03 4.8044974d-03 29 -1.1832575d-05 -3.0016240d-05 5.7562015d-03 30 -1.8404715d-05 1.0179365d-05 1.2562023d-03 2P+ 3P+ 4P+ -1.2505460d+02 -2.1995844d+01 -2.6803621d+00 ------------ ------------ ------------ *** Large Component *** 1 8.0539518d-05 -3.6722360d-05 1.4461939d-05 2 6.3735351d-04 -2.9152881d-04 1.1515988d-04 3 3.5270848d-03 -1.6178839d-03 6.3772691d-04 4 1.5248230d-02 -7.0677995d-03 2.7989483d-03 5 5.3092596d-02 -2.5074739d-02 9.9353588d-03 6 1.4535886d-01 -7.1372950d-02 2.8575886d-02 7 2.9175744d-01 -1.5096358d-01 6.0821811d-02 8 3.7504491d-01 -2.0430326d-01 8.3815430d-02 9 2.4138937d-01 -4.8696619d-02 9.4819740d-03 10 5.3838020d-02 3.4865151d-01 -1.8872857d-01 11 1.3443052d-03 5.3601312d-01 -3.4211316d-01 12 7.1740238d-04 2.2452470d-01 -1.6841250d-02 13 -3.3399856d-04 1.9734489d-02 5.2964227d-01 14 6.1946732d-05 1.2944464d-03 5.0925249d-01 15 -3.1658288d-05 1.2582420d-04 1.2341725d-01 *** Small Component *** 16 1.0605225d-04 -4.8203681d-05 1.8964638d-05 17 4.8862348d-04 -2.2274673d-04 8.7955043d-05 18 1.6522584d-03 -7.5514128d-04 2.9742632d-04 19 4.5582900d-03 -2.1055984d-03 8.3338634d-04 20 1.0473284d-02 -4.9302150d-03 1.9522894d-03 21 1.9444269d-02 -9.5199381d-03 3.8097078d-03 22 2.7021797d-02 -1.3947499d-02 5.6169040d-03 23 2.4449494d-02 -1.3293898d-02 5.4525711d-03 24 1.1177605d-02 -2.2645276d-03 4.4614272d-04 25 1.7553749d-03 1.1327991d-02 -6.1292421d-03 26 3.1201363d-05 1.2373017d-02 -7.8942409d-03 27 1.1717609d-05 3.6820411d-03 -2.7740453d-04 28 -3.7694746d-06 2.2419909d-04 6.0153977d-03 29 4.6228830d-07 9.9262412d-06 3.8964726d-03 30 -1.5180408d-07 6.1160065d-07 6.0508379d-04 3D- 4D- -1.4619685d+01 -5.2558009d-01 ------------ ------------ *** Large Component *** 1 4.5089439d-04 -1.4483494d-04 2 3.9322586d-03 -1.2628056d-03 3 2.1762747d-02 -7.0507195d-03 4 8.1069687d-02 -2.6470463d-02 5 2.0871243d-01 -6.9301882d-02 6 3.5256615d-01 -1.1352406d-01 7 3.6694462d-01 -1.0406759d-01 8 1.7949371d-01 6.7914497d-02 9 2.8098551d-02 3.3055638d-01 10 8.3933313d-04 4.2358520d-01 11 1.1369847d-04 3.1206818d-01 12 -1.5494931d-05 1.1219246d-01 *** Small Component *** 13 1.4085700d-04 -4.5278519d-05 14 7.9638531d-04 -2.5571376d-04 15 2.8343595d-03 -9.1834452d-04 16 7.0305839d-03 -2.2955512d-03 17 1.2379994d-02 -4.1111962d-03 18 1.4544264d-02 -4.6840394d-03 19 1.0602996d-02 -3.0081505d-03 20 3.6340863d-03 1.3764788d-03 21 3.8846421d-04 4.6051898d-03 22 6.6006394d-06 3.9413199d-03 23 2.3914696d-07 1.8720007d-03 24 -2.3642379d-07 4.1194066d-04 3D+ 4D+ -1.4384840d+01 -5.0110302d-01 ------------ ------------ *** Large Component *** 1 5.5107746d-04 -1.7508036d-04 2 5.0748763d-03 -1.6174911d-03 3 2.7038427d-02 -8.6729567d-03 4 9.5382501d-02 -3.0970268d-02 5 2.2982224d-01 -7.5421360d-02 6 3.6345292d-01 -1.1538244d-01 7 3.4864850d-01 -9.0982691d-02 8 1.5142626d-01 9.8346339d-02 9 2.0090998d-02 3.4287347d-01 10 7.6781112d-04 4.1272817d-01 11 7.8995159d-06 2.9652029d-01 12 1.2434906d-05 1.0447617d-01 *** Small Component *** 13 1.8930661d-04 -6.0115710d-05 14 9.8527740d-04 -3.1389020d-04 15 3.3043580d-03 -1.0595118d-03 16 7.7485590d-03 -2.5150492d-03 17 1.2825409d-02 -4.2077720d-03 18 1.4150509d-02 -4.4912611d-03 19 9.5453967d-03 -2.4908460d-03 20 2.9107303d-03 1.8889685d-03 21 2.6602087d-04 4.5385223d-03 22 6.8132642d-06 3.6558830d-03 23 4.1154563d-08 1.6981055d-03 24 4.5028755d-08 3.6796883d-04 * Radial Moments Sym Orb S+ 1 5.22940d+03 4.94366d+01 3.11021d-02 1.30786d-03 6.94168d-05 4.45971d-06 2 5.92649d+02 1.14127d+01 1.34323d-01 2.13377d-02 3.86183d-03 7.88368d-04 3 1.13997d+02 4.00463d+00 3.66224d-01 1.53484d-01 7.10754d-02 3.60831d-02 4 2.04695d+01 1.49036d+00 9.20244d-01 9.59400d-01 1.10396d+00 1.39694d+00 5 1.11405d+00 3.67952d-01 3.44870d+00 1.38598d+01 6.38076d+01 3.32361d+02 P- 1 1.90229d+02 1.13555d+01 1.14212d-01 1.60274d-02 2.67388d-03 5.18374d-04 2 3.64107d+01 3.90095d+00 3.58620d-01 1.49476d-01 6.96410d-02 3.59526d-02 3 6.13939d+00 1.36841d+00 9.89795d-01 1.12276d+00 1.42291d+00 2.00531d+00 P+ 1 1.55265d+02 1.06757d+01 1.19238d-01 1.73419d-02 2.98772d-03 5.96941d-04 2 3.00186d+01 3.73903d+00 3.69091d-01 1.58135d-01 7.56929d-02 4.01269d-02 3 5.09337d+00 1.31996d+00 1.01928d+00 1.19142d+00 1.55820d+00 2.27154d+00 D- 1 1.60276d+01 3.56176d+00 3.42583d-01 1.39644d-01 6.64360d-02 3.63366d-02 2 1.84109d+00 9.84146d-01 1.37032d+00 2.29527d+00 4.62491d+00 1.11249d+01 D+ 1 1.55739d+01 3.51927d+00 3.46014d-01 1.42308d-01 6.82705d-02 3.76392d-02 2 1.76509d+00 9.66538d-01 1.39570d+00 2.38695d+00 4.92512d+00 1.21649d+01 ****************************************************************************** Cadmium [Kr]5s(2)4d(10) Nuclear Charge = 48.0000000000 Atomic Mass = 114.0000000000 Nuclear Radius = 1.127986E-04 Speed of Light = 137.0359895000 S+ P- P+ D- D+ Number of Closed Shells 5 3 3 2 2 Open Shells 0 0 0 0 0 * Energies Total Energy = -5.59331546158940E+03 Mass Energy = -5.59307818828609E+03 Kinetic Energy = 1.14589392042040E+04 Potential Energy = -1.14591764775073E+04 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 4.2818814935E+07 1.0000000000E+00 1.0000000000E+00 2 7.8593248654E+06 1.0000000000E+00 1.0000000000E+00 3 1.9020560515E+06 1.0000000000E+00 1.0000000000E+00 4 5.3106035325E+05 1.0000000000E+00 1.0000000000E+00 5 1.6610201537E+05 1.0000000000E+00 1.0000000000E+00 6 5.6844295099E+04 1.0000000000E+00 1.0000000000E+00 7 2.0957121706E+04 1.0000000000E+00 1.0000000000E+00 8 8.2316024762E+03 1.0000000000E+00 1.0000000000E+00 9 3.4128135572E+03 1.0000000000E+00 1.0000000000E+00 10 1.4813840904E+03 1.0000000000E+00 1.0000000000E+00 11 6.6856813765E+02 1.0000000000E+00 1.0000000000E+00 12 3.1120426327E+02 1.0000000000E+00 1.0000000000E+00 13 1.4716481380E+02 1.0000000000E+00 1.0000000000E+00 14 7.0089682073E+01 1.0000000000E+00 1.0000000000E+00 15 3.4137618205E+01 1.0000000000E+00 1.0000000000E+00 16 1.5669823234E+01 1.0000000000E+00 1.0000000000E+00 17 8.1400726263E+00 1.0000000000E+00 1.0000000000E+00 18 4.1314332219E+00 1.0000000000E+00 1.0000000000E+00 19 1.7484531762E+00 1.0000000000E+00 1.0000000000E+00 20 7.5546230072E-01 1.0000000000E+00 1.0000000000E+00 21 1.3552355201E-01 1.0000000000E+00 1.0000000000E+00 22 4.7852304904E-02 1.0000000000E+00 1.0000000000E+00 P- 1 7.6827617361E+05 1.0000000000E+00 1.0000000000E+00 2 1.1098238156E+05 1.0000000000E+00 1.0000000000E+00 3 2.3735628063E+04 1.0000000000E+00 1.0000000000E+00 4 6.4575002753E+03 1.0000000000E+00 1.0000000000E+00 5 2.1068779426E+03 1.0000000000E+00 1.0000000000E+00 6 7.8670360137E+02 1.0000000000E+00 1.0000000000E+00 7 3.2411479367E+02 1.0000000000E+00 1.0000000000E+00 8 1.4308483474E+02 1.0000000000E+00 1.0000000000E+00 9 6.6270904451E+01 1.0000000000E+00 1.0000000000E+00 10 3.1544354327E+01 1.0000000000E+00 1.0000000000E+00 11 1.4628794807E+01 1.0000000000E+00 1.0000000000E+00 12 6.9295320569E+00 1.0000000000E+00 1.0000000000E+00 13 2.9985879133E+00 1.0000000000E+00 1.0000000000E+00 14 1.3422953181E+00 1.0000000000E+00 1.0000000000E+00 15 5.3849740772E-01 1.0000000000E+00 1.0000000000E+00 P+ 1 6.3500673962E+04 1.0000000000E+00 1.0000000000E+00 2 1.4010808673E+04 1.0000000000E+00 1.0000000000E+00 3 4.3391190863E+03 1.0000000000E+00 1.0000000000E+00 4 1.6029009757E+03 1.0000000000E+00 1.0000000000E+00 5 6.6218306497E+02 1.0000000000E+00 1.0000000000E+00 6 2.9586123263E+02 1.0000000000E+00 1.0000000000E+00 7 1.3974315167E+02 1.0000000000E+00 1.0000000000E+00 8 6.8670069632E+01 1.0000000000E+00 1.0000000000E+00 9 3.4523001989E+01 1.0000000000E+00 1.0000000000E+00 10 1.7139072365E+01 1.0000000000E+00 1.0000000000E+00 11 8.6594804576E+00 1.0000000000E+00 1.0000000000E+00 12 4.3861287918E+00 1.0000000000E+00 1.0000000000E+00 13 2.1119896856E+00 1.0000000000E+00 1.0000000000E+00 14 9.6594947800E-01 1.0000000000E+00 1.0000000000E+00 15 3.9965969892E-01 1.0000000000E+00 1.0000000000E+00 D- 1 2.2197095357E+03 1.0000000000E+00 1.0000000000E+00 2 6.0257165949E+02 1.0000000000E+00 1.0000000000E+00 3 2.2166909065E+02 1.0000000000E+00 1.0000000000E+00 4 9.4214089149E+01 1.0000000000E+00 1.0000000000E+00 5 4.3455189991E+01 1.0000000000E+00 1.0000000000E+00 6 2.0977558786E+01 1.0000000000E+00 1.0000000000E+00 7 1.0329352305E+01 1.0000000000E+00 1.0000000000E+00 8 5.1255908683E+00 1.0000000000E+00 1.0000000000E+00 9 2.4557081033E+00 1.0000000000E+00 1.0000000000E+00 10 1.1191143213E+00 1.0000000000E+00 1.0000000000E+00 11 4.7959009955E-01 1.0000000000E+00 1.0000000000E+00 12 1.8594971838E-01 1.0000000000E+00 1.0000000000E+00 D+ 1 1.6027395547E+03 1.0000000000E+00 1.0000000000E+00 2 4.7791355172E+02 1.0000000000E+00 1.0000000000E+00 3 1.8466118350E+02 1.0000000000E+00 1.0000000000E+00 4 8.0785485571E+01 1.0000000000E+00 1.0000000000E+00 5 3.8018322429E+01 1.0000000000E+00 1.0000000000E+00 6 1.8575804200E+01 1.0000000000E+00 1.0000000000E+00 7 9.2461274737E+00 1.0000000000E+00 1.0000000000E+00 8 4.6144223085E+00 1.0000000000E+00 1.0000000000E+00 9 2.2261835887E+00 1.0000000000E+00 1.0000000000E+00 10 1.0198840013E+00 1.0000000000E+00 1.0000000000E+00 11 4.4014037300E-01 1.0000000000E+00 1.0000000000E+00 12 1.7233585706E-01 1.0000000000E+00 1.0000000000E+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ -9.8735794E+02 -1.4980356E+02 -2.9321613E+01 -4.7464541E+00 -2.8118533E-01 ------------ ------------ ------------ ------------ ------------ *** Large Component *** 1 3.9004920E-05 -1.3296632E-05 -5.8177432E-06 2.4654142E-06 -6.1077022E-07 2 1.2226725E-04 -4.1810118E-05 -1.8299482E-05 7.7517102E-06 -1.9205411E-06 3 3.4991838E-04 -1.2009775E-04 -5.2600289E-05 2.2300893E-05 -5.5246747E-06 4 9.5849495E-04 -3.3088729E-04 -1.4500440E-04 6.1417404E-05 -1.5218118E-05 5 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4D+ -1.5737803E+01 -7.0852208E-01 ------------ ------------ *** Large Component *** 1 4.8029467E-04 -1.6195365E-04 2 4.4366575E-03 -1.4985169E-03 3 2.3946572E-02 -8.1491736E-03 4 8.6165098E-02 -2.9632053E-02 5 2.1390220E-01 -7.4609492E-02 6 3.5158597E-01 -1.1903354E-01 7 3.5813064E-01 -1.0465523E-01 8 1.7276539E-01 7.5727523E-02 9 2.7646228E-02 3.3536955E-01 10 9.5205099E-04 4.2410288E-01 11 8.6939679E-05 2.9930156E-01 12 -9.1817950E-06 9.5645875E-02 *** Small Component *** 13 1.7405916E-04 -5.8664927E-05 14 9.1152581E-04 -3.0771777E-04 15 3.1029008E-03 -1.0554972E-03 16 7.4355099E-03 -2.5560779E-03 17 1.2705206E-02 -4.4302268E-03 18 1.4618059E-02 -4.9479014E-03 19 1.0512329E-02 -3.0717196E-03 20 3.5837814E-03 1.5692793E-03 21 3.9830258E-04 4.8300312E-03 22 9.3023218E-06 4.1345065E-03 23 5.4962493E-07 1.9168705E-03 24 -3.4616340E-08 3.8330363E-04 * Radial Moments Sym Orb S+ 1 5.50363E+03 5.06423E+01 3.03899E-02 1.24918E-03 6.48249E-05 4.07005E-06 2 6.27711E+02 1.17165E+01 1.31056E-01 2.03159E-02 3.58785E-03 7.14468E-04 3 1.21891E+02 4.12690E+00 3.56089E-01 1.45096E-01 6.53041E-02 3.22097E-02 4 2.24936E+01 1.55360E+00 8.85184E-01 8.86788E-01 9.78713E-01 1.18519E+00 5 1.48822E+00 4.12803E-01 3.08661E+00 1.10621E+01 4.52925E+01 2.09642E+02 P- 1 2.01338E+02 1.16595E+01 1.11324E-01 1.52302E-02 2.47714E-03 4.68142E-04 2 3.89346E+01 4.02372E+00 3.48127E-01 1.40842E-01 6.36618E-02 3.18681E-02 3 6.77207E+00 1.43201E+00 9.47789E-01 1.02801E+00 1.24277E+00 1.66619E+00 P+ 1 1.62736E+02 1.09299E+01 1.16450E-01 1.65380E-02 2.78170E-03 5.42489E-04 2 3.17999E+01 3.84931E+00 3.58713E-01 1.49341E-01 6.94272E-02 3.57261E-02 3 5.57010E+00 1.37963E+00 9.76706E-01 1.09231E+00 1.36342E+00 1.89161E+00 D- 1 1.70513E+01 3.67583E+00 3.31546E-01 1.30635E-01 6.00074E-02 3.16556E-02 2 2.14201E+00 1.06645E+00 1.25385E+00 1.89324E+00 3.38022E+00 7.09374E+00 D+ 1 1.65477E+01 3.63016E+00 3.34994E-01 1.33219E-01 6.17245E-02 3.28306E-02 2 2.05779E+00 1.04894E+00 1.27410E+00 1.95778E+00 3.56388E+00 7.64029E+00 ******************************************************************************