****************************************************************************** Potassiumn [Ar]4s(1) Nuclear Charge = 19.0000000000 Atomic Mass = 39.0000000000 Nuclear Radius = 8.307054E-05 Speed of Light = 137.0359895000 S+ P- P+ Number of Closed Shells 3 2 2 Open Shells 1 0 0 Conf Weight Open Shell Occupation Numbers 1 1.00000000 1.0 0.0 0.0 * Energies Total Energy = -6.01525260307914E+02 Mass Energy = -6.01523519496457E+02 Kinetic Energy = 1.20781485011645E+03 Potential Energy = -1.20781659092791E+03 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 9.0291314912E+06 1.0000000000E+00 1.0000000000E+00 2 1.1074030390E+06 1.0000000000E+00 1.0000000000E+00 3 2.1679380443E+05 1.0000000000E+00 1.0000000000E+00 4 5.4737665183E+04 1.0000000000E+00 1.0000000000E+00 5 1.6348494202E+04 1.0000000000E+00 1.0000000000E+00 6 5.5078904415E+03 1.0000000000E+00 1.0000000000E+00 7 2.0333622845E+03 1.0000000000E+00 1.0000000000E+00 8 8.0627481838E+02 1.0000000000E+00 1.0000000000E+00 9 3.3855081457E+02 1.0000000000E+00 1.0000000000E+00 10 1.4888923897E+02 1.0000000000E+00 1.0000000000E+00 11 6.7896326887E+01 1.0000000000E+00 1.0000000000E+00 12 3.1485178003E+01 1.0000000000E+00 1.0000000000E+00 13 1.3366327384E+01 1.0000000000E+00 1.0000000000E+00 14 6.3676580456E+00 1.0000000000E+00 1.0000000000E+00 15 3.0112380821E+00 1.0000000000E+00 1.0000000000E+00 16 1.1823439368E+00 1.0000000000E+00 1.0000000000E+00 17 5.5215224541E-01 1.0000000000E+00 1.0000000000E+00 18 2.4178705395E-01 1.0000000000E+00 1.0000000000E+00 19 3.8338513569E-02 1.0000000000E+00 1.0000000000E+00 20 1.6490703542E-02 1.0000000000E+00 1.0000000000E+00 P- 1 4.3971055196E+03 1.0000000000E+00 1.0000000000E+00 2 8.3693300459E+02 1.0000000000E+00 1.0000000000E+00 3 2.4372627725E+02 1.0000000000E+00 1.0000000000E+00 4 8.6464373874E+01 1.0000000000E+00 1.0000000000E+00 5 3.4454819423E+01 1.0000000000E+00 1.0000000000E+00 6 1.4690107092E+01 1.0000000000E+00 1.0000000000E+00 7 6.4976276501E+00 1.0000000000E+00 1.0000000000E+00 8 2.9369268553E+00 1.0000000000E+00 1.0000000000E+00 9 1.1996069785E+00 1.0000000000E+00 1.0000000000E+00 10 4.8523317261E-01 1.0000000000E+00 1.0000000000E+00 11 1.8729242203E-01 1.0000000000E+00 1.0000000000E+00 P+ 1 2.3719312459E+03 1.0000000000E+00 1.0000000000E+00 2 5.5697479332E+02 1.0000000000E+00 1.0000000000E+00 3 1.7916090324E+02 1.0000000000E+00 1.0000000000E+00 4 6.7435892809E+01 1.0000000000E+00 1.0000000000E+00 5 2.7955289220E+01 1.0000000000E+00 1.0000000000E+00 6 1.2225577732E+01 1.0000000000E+00 1.0000000000E+00 7 5.5196496316E+00 1.0000000000E+00 1.0000000000E+00 8 2.5240319390E+00 1.0000000000E+00 1.0000000000E+00 9 1.0763524883E+00 1.0000000000E+00 1.0000000000E+00 10 4.4430197852E-01 1.0000000000E+00 1.0000000000E+00 11 1.7480918462E-01 1.0000000000E+00 1.0000000000E+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ -1.3417923E+02 -1.4604264E+01 -1.7611516E+00 -1.4795469E-01 ------------ ------------ ------------ ------------ *** Large Component *** 1 6.5716806E-06 -1.9050932E-06 -6.2806070E-07 -1.2146465E-07 2 3.4809069E-05 -1.0100721E-05 -3.3283635E-06 -6.4386879E-07 3 1.5901985E-04 -4.6223692E-05 -1.5249864E-05 -2.9487431E-06 4 6.4963110E-04 -1.8887367E-04 -6.2216678E-05 -1.2038897E-05 5 2.3893182E-03 -6.9693659E-04 -2.3014165E-04 -4.4490728E-05 6 7.9592975E-03 -2.3288399E-03 -7.6715947E-04 -1.4849728E-04 7 2.4035752E-02 -7.1306653E-03 -2.3603781E-03 -4.5624596E-04 8 6.5118940E-02 -1.9810503E-02 -6.5465845E-03 -1.2682136E-03 9 1.5217394E-01 -4.9402096E-02 -1.6523039E-02 -3.1954205E-03 10 2.8361238E-01 -1.0445844E-01 -3.5160085E-02 -6.8307395E-03 11 3.5700307E-01 -1.7336607E-01 -6.0782032E-02 -1.1794008E-02 12 2.2278896E-01 -1.4966486E-01 -5.3806567E-02 -1.0589970E-02 13 3.6227756E-02 1.5717198E-01 6.1430927E-02 1.2305430E-02 14 -2.5526518E-03 5.5870562E-01 3.0437044E-01 6.1889295E-02 15 1.7022440E-03 4.0753808E-01 3.5709555E-01 7.7388533E-02 16 -7.3473867E-04 4.6540819E-02 -2.5618391E-01 -6.8972362E-02 17 3.4220249E-04 -4.3418525E-03 -6.9241931E-01 -1.7720146E-01 18 -1.2236325E-04 1.8622109E-03 -3.0450022E-01 -2.3351744E-01 19 2.5408674E-05 -2.7171458E-04 -4.8551981E-03 7.0222881E-01 20 -1.2487525E-05 1.2933146E-04 1.3377660E-03 4.3134097E-01 *** Small Component *** 21 3.3000833E-05 -9.5551872E-06 -3.1504613E-06 -6.0921386E-07 22 1.2047512E-04 -3.4863014E-05 -1.1482184E-05 -2.2213823E-06 23 3.3401017E-04 -9.6756150E-05 -3.1915972E-05 -6.1705876E-06 24 8.0447191E-04 -2.3291502E-04 -7.6681430E-05 -1.4838086E-05 25 1.7553923E-03 -5.0982812E-04 -1.6829778E-04 -3.2532181E-05 26 3.5471263E-03 -1.0332633E-03 -3.4019917E-04 -6.5850546E-05 27 6.6691510E-03 -1.9700854E-03 -6.5188217E-04 -1.2599613E-04 28 1.1536360E-02 -3.4952562E-03 -1.1545388E-03 -2.2365266E-04 29 1.7606499E-02 -5.6943295E-03 -1.9038549E-03 -3.6817185E-04 30 2.1856225E-02 -8.0220218E-03 -2.6992561E-03 -5.2438460E-04 31 1.8623035E-02 -9.0148701E-03 -3.1597373E-03 -6.1308805E-04 32 7.9231110E-03 -5.3098526E-03 -1.9088578E-03 -3.7568941E-04 33 8.3968702E-04 3.6269432E-03 1.4167800E-03 2.8379286E-04 34 -4.0855879E-05 8.9105404E-03 4.8525759E-03 9.8666313E-04 35 1.8711936E-05 4.4705786E-03 3.9161925E-03 8.4870064E-04 36 -5.0584484E-06 3.1996899E-04 -1.7602210E-03 -4.7389221E-04 37 1.6085178E-06 -2.0419543E-05 -3.2516804E-03 -8.3213333E-04 38 -3.8009357E-07 5.7955045E-06 -9.4625983E-04 -7.2565661E-04 39 3.1240189E-08 -3.3779838E-07 -6.0103409E-06 8.6894231E-04 40 -1.0008024E-08 1.0575131E-07 1.0868753E-06 3.5005691E-04 2P- 3P- -1.1598330E+01 -9.6039797E-01 ------------ ------------ *** Large Component *** 1 3.1539206E-04 9.6461476E-05 2 2.4290894E-03 7.3905265E-04 3 1.3731639E-02 4.2437011E-03 4 5.6604512E-02 1.7577341E-02 5 1.6769304E-01 5.4419356E-02 6 3.3469255E-01 1.1074280E-01 7 4.0181055E-01 1.4843266E-01 8 2.0477036E-01 5.5738362E-03 9 2.2315316E-02 -3.7843611E-01 10 -5.9969026E-04 -5.3555882E-01 11 2.4751735E-04 -2.1702549E-01 *** Small Component *** 12 1.0154252E-04 3.1124395E-05 13 5.0968670E-04 1.5499408E-04 14 1.6856143E-03 5.2102934E-04 15 4.2392086E-03 1.3163135E-03 16 7.9888136E-03 2.5927667E-03 17 1.0441726E-02 3.4552785E-03 18 8.3445447E-03 3.0834120E-03 19 2.8569046E-03 7.6971434E-05 20 1.9494630E-04 -3.3820783E-03 21 -4.8835239E-06 -3.0438848E-03 22 -9.1203460E-07 -7.6648950E-04 2P+ 3P+ -1.1488879E+01 -9.4942886E-01 ------------ ------------ *** Large Component *** 1 4.3657398E-04 1.3355847E-04 2 3.7189270E-03 1.1343373E-03 3 1.9652754E-02 6.0782844E-03 4 7.4167916E-02 2.3226231E-02 5 1.9918640E-01 6.4994765E-02 6 3.5888965E-01 1.2050679E-01 7 3.7788665E-01 1.3978328E-01 8 1.5570117E-01 -4.0706207E-02 9 1.2482151E-02 -4.0503947E-01 10 4.0705889E-04 -5.1120880E-01 11 -4.6705563E-05 -1.8908471E-01 *** Small Component *** 12 1.6707547E-04 5.1096651E-05 13 7.0560340E-04 2.1513250E-04 14 2.1322531E-03 6.5925778E-04 15 4.9559749E-03 1.5514987E-03 16 8.5842912E-03 2.8003348E-03 17 1.0235762E-02 3.4361487E-03 18 7.2441082E-03 2.6791431E-03 19 2.0187259E-03 -5.2734577E-04 20 1.0566954E-04 -3.4283391E-03 21 2.2195451E-06 -2.7801046E-03 22 -1.6107456E-07 -6.4501180E-04 * Radial Moments Sym Orb S+ 1 7.13350E+02 1.87237E+01 8.09605E-02 8.81719E-03 1.21051E-03 2.01398E-04 2 6.16119E+01 3.83806E+00 3.83953E-01 1.74519E-01 9.10600E-02 5.40204E-02 3 7.07490E+00 1.08223E+00 1.27121E+00 1.86675E+00 3.09316E+00 5.74768E+00 4 3.05981E-01 2.37684E-01 5.22460E+00 3.13207E+01 2.12098E+02 1.60704E+03 P- 1 1.95187E+01 3.73337E+00 3.47046E-01 1.48943E-01 7.65583E-02 4.60476E-02 2 2.00139E+00 9.45031E-01 1.43000E+00 2.41694E+00 4.71099E+00 1.04897E+01 P+ 1 1.89644E+01 3.69918E+00 3.49400E-01 1.50829E-01 7.79461E-02 4.71236E-02 2 1.94865E+00 9.38558E-01 1.43826E+00 2.44538E+00 4.79696E+00 1.07585E+01 ****************************************************************************** Calcium [Ar]4s(2) Nuclear Charge = 20.0000000000 Atomic Mass = 40.0000000000 Nuclear Radius = 8.365671d-05 Speed of Light = 137.0359895000 S+ P- P+ Number of Closed Shells 4 2 2 Open Shells 0 0 0 * Energies Total Energy = -6.79709418206829d+02 Mass Energy = -6.79707211781445d+02 Kinetic Energy = 1.36538124654752d+03 Potential Energy = -1.36538345297290d+03 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 1.0956466018d+07 1.0000000000d+00 1.0000000000d+00 2 1.3519428620d+06 1.0000000000d+00 1.0000000000d+00 3 2.6480410614d+05 1.0000000000d+00 1.0000000000d+00 4 6.6671227487d+04 1.0000000000d+00 1.0000000000d+00 5 1.9843070496d+04 1.0000000000d+00 1.0000000000d+00 6 6.6648143033d+03 1.0000000000d+00 1.0000000000d+00 7 2.4529723830d+03 1.0000000000d+00 1.0000000000d+00 8 9.7021315074d+02 1.0000000000d+00 1.0000000000d+00 9 4.0674487278d+02 1.0000000000d+00 1.0000000000d+00 10 1.7870006871d+02 1.0000000000d+00 1.0000000000d+00 11 8.1444850828d+01 1.0000000000d+00 1.0000000000d+00 12 3.7831869632d+01 1.0000000000d+00 1.0000000000d+00 13 1.6592050372d+01 1.0000000000d+00 1.0000000000d+00 14 7.9544600639d+00 1.0000000000d+00 1.0000000000d+00 15 3.7953674518d+00 1.0000000000d+00 1.0000000000d+00 16 1.6401528438d+00 1.0000000000d+00 1.0000000000d+00 17 7.7825829137d-01 1.0000000000d+00 1.0000000000d+00 18 3.4689202589d-01 1.0000000000d+00 1.0000000000d+00 19 6.7361060678d-02 1.0000000000d+00 1.0000000000d+00 20 2.6654983244d-02 1.0000000000d+00 1.0000000000d+00 P- 1 5.5085100497d+03 1.0000000000d+00 1.0000000000d+00 2 1.0273512102d+03 1.0000000000d+00 1.0000000000d+00 3 2.9578144682d+02 1.0000000000d+00 1.0000000000d+00 4 1.0430503358d+02 1.0000000000d+00 1.0000000000d+00 5 4.1433960597d+01 1.0000000000d+00 1.0000000000d+00 6 1.7664007913d+01 1.0000000000d+00 1.0000000000d+00 7 7.8297157559d+00 1.0000000000d+00 1.0000000000d+00 8 3.5549059307d+00 1.0000000000d+00 1.0000000000d+00 9 1.4733169434d+00 1.0000000000d+00 1.0000000000d+00 10 6.1148712941d-01 1.0000000000d+00 1.0000000000d+00 11 2.4109921296d-01 1.0000000000d+00 1.0000000000d+00 P+ 1 2.7929607008d+03 1.0000000000d+00 1.0000000000d+00 2 6.5498494439d+02 1.0000000000d+00 1.0000000000d+00 3 2.1064203508d+02 1.0000000000d+00 1.0000000000d+00 4 7.9338824928d+01 1.0000000000d+00 1.0000000000d+00 5 3.2943506028d+01 1.0000000000d+00 1.0000000000d+00 6 1.4460817970d+01 1.0000000000d+00 1.0000000000d+00 7 6.5661521335d+00 1.0000000000d+00 1.0000000000d+00 8 3.0288093097d+00 1.0000000000d+00 1.0000000000d+00 9 1.3107809648d+00 1.0000000000d+00 1.0000000000d+00 10 5.5567276161d-01 1.0000000000d+00 1.0000000000d+00 11 2.2242357655d-01 1.0000000000d+00 1.0000000000d+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ -1.5016367d+02 -1.6967251d+01 -2.2619326d+00 -1.9622234d-01 ------------ ------------ ------------ ------------ *** Large Component *** 1 6.5507598d-06 -1.9205968d-06 -6.6245656d-07 -1.5832330d-07 2 3.3419439d-05 -9.8103152d-06 -3.3835207d-06 -8.0824657d-07 3 1.4848716d-04 -4.3655728d-05 -1.5064759d-05 -3.6019694d-06 4 5.9763882d-04 -1.7584637d-04 -6.0651089d-05 -1.4481715d-05 5 2.1820858d-03 -6.4368412d-04 -2.2224947d-04 -5.3169594d-05 6 7.2516356d-03 -2.1469796d-03 -7.4082148d-04 -1.7680016d-04 7 2.1944323d-02 -6.5749642d-03 -2.2745235d-03 -5.4459448d-04 8 5.9757956d-02 -1.8349953d-02 -6.3541824d-03 -1.5160420d-03 9 1.4131912d-01 -4.6036481d-02 -1.6074848d-02 -3.8567172d-03 10 2.6983314d-01 -9.9095537d-02 -3.4963499d-02 -8.3496082d-03 11 3.5685626d-01 -1.6912364d-01 -6.1678848d-02 -1.4914647d-02 12 2.4384328d-01 -1.6418984d-01 -6.2328426d-02 -1.4893641d-02 13 4.7639549d-02 1.0176054d-01 4.1897347d-02 9.7376222d-03 14 -2.2681550d-03 5.2768790d-01 2.8590472d-01 7.3703624d-02 15 1.9978675d-03 4.6101536d-01 4.0978405d-01 1.0767568d-01 16 -9.0095777d-04 7.3208870d-02 -1.2046355d-01 -3.6262196d-02 17 3.9237911d-04 -2.9983066d-03 -7.1508935d-01 -2.5209138d-01 18 -1.4458722d-04 1.9201364d-03 -4.0505053d-01 -2.8925675d-01 19 2.9558275d-05 -2.3436754d-04 -1.0197261d-02 6.5762028d-01 20 -1.2699829d-05 9.9907006d-05 2.9164822d-03 5.1494067d-01 *** Small Component *** 21 3.2337427d-05 -9.4688132d-06 -3.2658792d-06 -7.8069214d-07 22 1.1851298d-04 -3.4693347d-05 -1.1960945d-05 -2.8564567d-06 23 3.2918797d-04 -9.6422732d-05 -3.3263256d-05 -7.9543172d-06 24 7.9547415d-04 -2.3300404d-04 -8.0322803d-05 -1.9174945d-05 25 1.7399655d-03 -5.1082343d-04 -1.7629505d-04 -4.2177431d-05 26 3.5252145d-03 -1.0385936d-03 -3.5817609d-04 -8.5468756d-05 27 6.6566547d-03 -1.9849485d-03 -6.8633814d-04 -1.6432957d-04 28 1.1584646d-02 -3.5410656d-03 -1.2255998d-03 -2.9238894d-04 29 1.7900911d-02 -5.8067893d-03 -2.0267317d-03 -4.8624292d-04 30 2.2771459d-02 -8.3301593d-03 -2.9379669d-03 -7.0157267d-04 31 2.0388352d-02 -9.6280135d-03 -3.5101569d-03 -8.4876641d-04 32 9.5081477d-03 -6.3840850d-03 -2.4231723d-03 -5.7902576d-04 33 1.2306973d-03 2.6137854d-03 1.0752879d-03 2.4985855d-04 34 -4.0592925d-05 9.4055695d-03 5.0939206d-03 1.3131053d-03 35 2.4660872d-05 5.6777789d-03 5.0451650d-03 1.3256627d-03 36 -7.3071694d-06 5.9280168d-04 -9.7461299d-04 -2.9335739d-04 37 2.1898053d-06 -1.6746773d-05 -3.9868431d-03 -1.4054253d-03 38 -5.3792609d-07 7.1560636d-06 -1.5077138d-03 -1.0766571d-03 39 4.8164096d-08 -3.8601592d-07 -1.6728997d-05 1.0786334d-03 40 -1.2920889d-08 1.0377987d-07 3.0104127d-06 5.3130618d-04 2P- 3P- -1.3731404d+01 -1.3490618d+00 ------------ ------------ *** Large Component *** 1 2.9333530d-04 -9.5824835d-05 2 2.1805366d-03 -7.0900752d-04 3 1.2376352d-02 -4.0851470d-03 4 5.1820744d-02 -1.7189243d-02 5 1.5733748d-01 -5.4514539d-02 6 3.2446738d-01 -1.1499158d-01 7 4.0594763d-01 -1.5984848d-01 8 2.2087162d-01 -1.9032822d-02 9 2.7060614d-02 3.8332931d-01 10 -8.5817906d-04 5.4840888d-01 11 2.8807310d-04 1.9790337d-01 *** Small Component *** 12 9.6992599d-05 -3.1761606d-05 13 4.9452426d-04 -1.6070410d-04 14 1.6610955d-03 -5.4840971d-04 15 4.2511686d-03 -1.4100321d-03 16 8.2111599d-03 -2.8453184d-03 17 1.1095297d-02 -3.9325998d-03 18 9.2524834d-03 -3.6444257d-03 19 3.3899226d-03 -2.9148339d-04 20 2.6233071d-04 3.7966191d-03 21 -7.2677532d-06 3.4990272d-03 22 -1.2378234d-06 7.9308571d-04 2P+ 3P+ -1.3592279d+01 -1.3336708d+00 ------------ ------------ *** Large Component *** 1 4.0437754d-04 -1.3223571d-04 2 3.4500678d-03 -1.1251330d-03 3 1.8344303d-02 -6.0645780d-03 4 6.9948011d-02 -2.3420986d-02 5 1.9103326d-01 -6.6676620d-02 6 3.5218076d-01 -1.2682728d-01 7 3.8251908d-01 -1.5129451d-01 8 1.6682152d-01 3.3343053d-02 9 1.5140104d-02 4.1677458d-01 10 2.5624895d-04 5.1884739d-01 11 -3.9992777d-05 1.6659606d-01 *** Small Component *** 12 1.6701639d-04 -5.4596101d-05 13 7.0824022d-04 -2.3085909d-04 14 2.1557568d-03 -7.1241404d-04 15 5.0672677d-03 -1.6960485d-03 16 8.9355468d-03 -3.1178222d-03 17 1.0923463d-02 -3.9326988d-03 18 7.9979508d-03 -3.1626578d-03 19 2.3694276d-03 4.7303957d-04 20 1.4144848d-04 3.8928838d-03 21 1.5660953d-06 3.1555505d-03 22 -1.5622342d-07 6.4104513d-04 * Radial Moments Sym Orb S+ 1 7.94185d+02 1.97483d+01 7.67678d-02 7.92701d-03 1.03169d-03 1.62588d-04 2 7.00055d+01 4.08878d+00 3.60954d-01 1.54133d-01 7.54754d-02 4.19663d-02 3 8.75127d+00 1.19789d+00 1.15358d+00 1.53091d+00 2.27889d+00 3.78173d+00 4 5.56231d-01 3.01230d-01 4.20122d+00 2.02811d+01 1.10686d+02 6.77038d+02 P- 1 2.22458d+01 3.98753d+00 3.24379d-01 1.29912d-01 6.22233d-02 3.48280d-02 2 2.54050d+00 1.06632d+00 1.26809d+00 1.88873d+00 3.21919d+00 6.22657d+00 P+ 1 2.15429d+01 3.94703d+00 3.26808d-01 1.31724d-01 6.34641d-02 3.57220d-02 2 2.46702d+00 1.05858d+00 1.27562d+00 1.91139d+00 3.27866d+00 6.38696d+00 ******************************************************************************