Ca [Ar]4s(2) 21s16/14p Nucleus Model : Gaussian Charge Distribution Nuclear Charge = 20.0 Atomic Mass = 40.0 Parameter Alpha = 3.572222E+08 Speed of Light = 137.0359895 S+ P- P+ Number of Closed Shells 4 2 2 Open Shells 0 0 0 ENERGIES Total Energy = -6.797098872659718E+02 Mass Energy = -6.797077778046095E+02 Kinetic Energy = 1.365382568725126E+03 Potential Energy = -1.365384678186489E+03 SINGLE-FAMILY EXPONENT BASIS SET Exponent S+ P- P+ 6.4180386865E+06 o 7.8165483652E+05 o 1.5311709380E+05 o o 3.8713372013E+04 o o 1.1559223028E+04 o o o 3.8862415971E+03 o o o 1.4305034543E+03 o o o 5.6546620845E+02 o o o 2.3666232832E+02 o o o 1.0375043172E+02 o o o 4.7213854226E+01 o o o 2.1814041116E+01 o o o 1.0202580394E+01 o o o 4.8569554927E+00 o o o 2.2695681348E+00 o o o 1.0485420100E+00 o o o 4.6998676973E-01 o o o 1.9461876044E-01 o o o 1.0782851782E-01 o 4.5394347475E-02 o 2.0575796959E-02 o NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 6.4180386865E+06 1.0000000000E+00 1.0000000000E+00 2 7.8165483652E+05 1.0000000000E+00 1.0000000000E+00 3 1.5311709380E+05 1.0000000000E+00 1.0000000000E+00 4 3.8713372013E+04 1.0000000000E+00 1.0000000000E+00 5 1.1559223028E+04 1.0000000000E+00 1.0000000000E+00 6 3.8862415971E+03 1.0000000000E+00 1.0000000000E+00 7 1.4305034543E+03 1.0000000000E+00 1.0000000000E+00 8 5.6546620845E+02 1.0000000000E+00 1.0000000000E+00 9 2.3666232832E+02 1.0000000000E+00 1.0000000000E+00 10 1.0375043172E+02 1.0000000000E+00 1.0000000000E+00 11 4.7213854226E+01 1.0000000000E+00 1.0000000000E+00 12 2.1814041116E+01 1.0000000000E+00 1.0000000000E+00 13 1.0202580394E+01 1.0000000000E+00 1.0000000000E+00 14 4.8569554927E+00 1.0000000000E+00 1.0000000000E+00 15 2.2695681348E+00 1.0000000000E+00 1.0000000000E+00 16 1.0485420100E+00 1.0000000000E+00 1.0000000000E+00 17 4.6998676973E-01 1.0000000000E+00 1.0000000000E+00 18 1.9461876044E-01 1.0000000000E+00 1.0000000000E+00 19 1.0782851782E-01 1.0000000000E+00 1.0000000000E+00 20 4.5394347475E-02 1.0000000000E+00 1.0000000000E+00 21 2.0575796959E-02 1.0000000000E+00 1.0000000000E+00 P- 1 1.5311709380E+05 1.0000000000E+00 1.0000000000E+00 2 3.8713372013E+04 1.0000000000E+00 1.0000000000E+00 3 1.1559223028E+04 1.0000000000E+00 1.0000000000E+00 4 3.8862415971E+03 1.0000000000E+00 1.0000000000E+00 5 1.4305034543E+03 1.0000000000E+00 1.0000000000E+00 6 5.6546620845E+02 1.0000000000E+00 1.0000000000E+00 7 2.3666232832E+02 1.0000000000E+00 1.0000000000E+00 8 1.0375043172E+02 1.0000000000E+00 1.0000000000E+00 9 4.7213854226E+01 1.0000000000E+00 1.0000000000E+00 10 2.1814041116E+01 1.0000000000E+00 1.0000000000E+00 11 1.0202580394E+01 1.0000000000E+00 1.0000000000E+00 12 4.8569554927E+00 1.0000000000E+00 1.0000000000E+00 13 2.2695681348E+00 1.0000000000E+00 1.0000000000E+00 14 1.0485420100E+00 1.0000000000E+00 1.0000000000E+00 15 4.6998676973E-01 1.0000000000E+00 1.0000000000E+00 16 1.9461876044E-01 1.0000000000E+00 1.0000000000E+00 P+ 1 1.1559223028E+04 1.0000000000E+00 1.0000000000E+00 2 3.8862415971E+03 1.0000000000E+00 1.0000000000E+00 3 1.4305034543E+03 1.0000000000E+00 1.0000000000E+00 4 5.6546620845E+02 1.0000000000E+00 1.0000000000E+00 5 2.3666232832E+02 1.0000000000E+00 1.0000000000E+00 6 1.0375043172E+02 1.0000000000E+00 1.0000000000E+00 7 4.7213854226E+01 1.0000000000E+00 1.0000000000E+00 8 2.1814041116E+01 1.0000000000E+00 1.0000000000E+00 9 1.0202580394E+01 1.0000000000E+00 1.0000000000E+00 10 4.8569554927E+00 1.0000000000E+00 1.0000000000E+00 11 2.2695681348E+00 1.0000000000E+00 1.0000000000E+00 12 1.0485420100E+00 1.0000000000E+00 1.0000000000E+00 13 4.6998676973E-01 1.0000000000E+00 1.0000000000E+00 14 1.9461876044E-01 1.0000000000E+00 1.0000000000E+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ -1.5016367E+02 -1.6967340E+01 -2.2620062E+00 -1.9628591E-01 ------------ ------------ ------------ ------------ *** Large-Component *** 1 1.0648831E-05 -3.1228496E-06 -1.0771400E-06 2.5751661E-07 2 5.7978760E-05 -1.7028903E-05 -5.8736995E-06 1.4038954E-06 3 2.6987430E-04 -7.9362926E-05 -2.7385271E-05 6.5487596E-06 4 1.1153468E-03 -3.2849563E-04 -1.1332395E-04 2.7080349E-05 5 4.1326114E-03 -1.2206092E-03 -4.2144254E-04 1.0081337E-04 6 1.3783877E-02 -4.1018004E-03 -1.4163504E-03 3.3840582E-04 7 4.1187916E-02 -1.2483704E-02 -4.3228296E-03 1.0347467E-03 8 1.0757983E-01 -3.4065603E-02 -1.1837988E-02 2.8295484E-03 9 2.3074890E-01 -8.0467598E-02 -2.8296177E-02 6.7898206E-03 10 3.5602313E-01 -1.5279004E-01 -5.4886564E-02 1.3158709E-02 11 3.0195499E-01 -1.8684681E-01 -7.0442737E-02 1.7098439E-02 12 8.9281830E-02 -1.6631655E-02 -5.9820887E-03 1.2629215E-03 13 3.3443564E-03 4.0608544E-01 1.9312300E-01 -4.7676438E-02 14 1.4413663E-03 5.6276980E-01 4.2448541E-01 -1.1335412E-01 15 -5.4422451E-04 1.7089870E-01 1.4014668E-01 -3.3075315E-02 16 2.4303262E-04 2.3486924E-03 -5.7980558E-01 1.7816308E-01 17 -1.8540371E-04 3.8565133E-03 -6.1463348E-01 3.1309283E-01 18 1.2200258E-04 -1.7479134E-03 -8.6508961E-02 2.0086990E-01 19 -8.1064342E-05 1.1762068E-03 6.1446391E-03 -3.6013484E-01 20 2.7618630E-05 -3.9565646E-04 -3.8484672E-04 -6.7577622E-01 21 -7.5245739E-06 1.0744261E-04 -4.0256688E-05 -2.4819858E-01 *** Small-Component *** 22 4.9408509E-05 -1.4465497E-05 -4.9888945E-06 1.1928151E-06 23 1.7885544E-04 -5.2370304E-05 -1.8057047E-05 4.3152944E-06 24 4.9393595E-04 -1.4466013E-04 -4.9897767E-05 1.1932571E-05 25 1.1868559E-03 -3.4793843E-04 -1.1996922E-04 2.8665005E-05 26 2.5871204E-03 -7.6041940E-04 -2.6242422E-04 6.2773151E-05 27 5.2039275E-03 -1.5410792E-03 -5.3185623E-04 1.2706399E-04 28 9.6396036E-03 -2.9080269E-03 -1.0065082E-03 2.4091597E-04 29 1.6020672E-02 -5.0508739E-03 -1.7544065E-03 4.1931490E-04 30 2.2377315E-02 -7.7722056E-03 -2.7319944E-03 6.5553028E-04 31 2.2941777E-02 -9.8093772E-03 -3.5225693E-03 8.4447397E-04 32 1.3149581E-02 -8.1109836E-03 -3.0572359E-03 7.4205881E-04 33 2.6444835E-03 -4.9684328E-04 -1.7941457E-04 3.7982886E-05 34 6.7757217E-05 8.1951572E-03 3.8956823E-03 -9.6167318E-04 35 2.0089350E-05 7.8401246E-03 5.9114740E-03 -1.5785472E-03 36 -5.1739706E-06 1.6277469E-03 1.3347251E-03 -3.1504192E-04 37 1.5627226E-06 1.5191049E-05 -3.7520476E-03 1.1528846E-03 38 -7.9640669E-07 1.6718741E-05 -2.6629902E-03 1.3564641E-03 39 3.3432975E-07 -4.8782001E-06 -2.4120646E-04 5.6002727E-04 40 -1.6412492E-07 2.4437874E-06 1.2758169E-05 -7.4735621E-04 41 3.5621781E-08 -5.3361705E-07 -5.2030862E-07 -9.0991319E-04 42 -6.3285614E-09 9.7634031E-08 -3.5867404E-08 -2.2499646E-04 2P- 3P- -1.3731588E+01 -1.3491662E+00 ------------ ------------ *** Large-Component *** 1 1.1187125E-05 -3.6427116E-06 2 2.0150067E-05 -6.5533342E-06 3 7.0282557E-05 -2.2924911E-05 4 2.2905123E-04 -7.4481066E-05 5 9.0767385E-04 -2.9679669E-04 6 3.5528809E-03 -1.1601782E-03 7 1.3236274E-02 -4.3643288E-03 8 4.2953807E-02 -1.4303075E-02 9 1.1928599E-01 -4.0899742E-02 10 2.5676314E-01 -9.0755670E-02 11 3.7598095E-01 -1.4117970E-01 12 3.0123670E-01 -1.0604146E-01 13 8.4104189E-02 1.5116409E-01 14 2.7114987E-03 4.5782725E-01 15 9.4395276E-04 4.3874376E-01 16 -2.3176314E-04 1.1169650E-01 *** Small-Component *** 17 1.9061096E-06 -6.2368290E-07 18 6.4777390E-06 -2.0991220E-06 19 2.3411554E-05 -7.6581633E-06 20 7.5379720E-05 -2.4488595E-05 21 2.3011420E-04 -7.5283573E-05 22 6.3499362E-04 -2.0732929E-04 23 1.6032567E-03 -5.2866225E-04 24 3.5144521E-03 -1.1702632E-03 25 6.6398554E-03 -2.2767373E-03 26 9.7511794E-03 -3.4470928E-03 27 9.7804684E-03 -3.6732046E-03 28 5.4069671E-03 -1.9044266E-03 29 1.0284408E-03 1.8584948E-03 30 1.8566520E-05 3.8252514E-03 31 4.0953232E-06 2.4541684E-03 32 -2.9025225E-06 4.0225150E-04 2P+ 3P+ -1.3592416E+01 -1.3337628E+00 ------------ ------------ *** Large-Component *** 1 2.8992528E-05 -9.4726572E-06 2 1.3172689E-04 -4.2803601E-05 3 7.1478585E-04 -2.3387683E-04 4 3.1497628E-03 -1.0286335E-03 5 1.2450879E-02 -4.1058299E-03 6 4.1485947E-02 -1.3815231E-02 7 1.1693673E-01 -4.0087710E-02 8 2.5428094E-01 -8.9867149E-02 9 3.7581697E-01 -1.4110391E-01 10 3.0472167E-01 -1.0849914E-01 11 8.6675704E-02 1.4631900E-01 12 2.9254240E-03 4.5515135E-01 13 9.7754727E-04 4.4247647E-01 14 -2.4097041E-04 1.1547891E-01 *** Small-Component *** 15 2.3020542E-05 -7.5196509E-06 16 6.3954216E-05 -2.0769086E-05 17 2.1427388E-04 -7.0082124E-05 18 6.0177183E-04 -1.9643270E-04 19 1.5497870E-03 -5.1085848E-04 20 3.4335315E-03 -1.1429591E-03 21 6.5438159E-03 -2.2425582E-03 22 9.6835211E-03 -3.4213415E-03 23 9.7930308E-03 -3.6759494E-03 24 5.4802521E-03 -1.9510025E-03 25 1.0656695E-03 1.7981059E-03 26 2.4452367E-05 3.8024411E-03 27 5.4666207E-06 2.4749186E-03 28 -8.6679869E-07 4.1565097E-04 RADIAL MOMENTS Sym Orb S+ 1 7.94147E+02 1.97483E+01 7.67678E-02 7.92702E-03 1.03167E-03 1.62511E-04 2 7.00022E+01 4.08878E+00 3.60954E-01 1.54133E-01 7.54751E-02 4.19658E-02 3 8.75078E+00 1.19788E+00 1.15362E+00 1.53105E+00 2.27911E+00 3.77982E+00 4 5.56603E-01 3.01264E-01 4.20206E+00 2.02999E+01 1.10994E+02 6.81706E+02 P- 1 2.22496E+01 3.98757E+00 3.24377E-01 1.29910E-01 6.22223E-02 3.48271E-02 2 2.54071E+00 1.06628E+00 1.26827E+00 1.88978E+00 3.22451E+00 6.25322E+00 P+ 1 2.15437E+01 3.94705E+00 3.26806E-01 1.31724E-01 6.34640E-02 3.57231E-02 2 2.46703E+00 1.05856E+00 1.27570E+00 1.91188E+00 3.28130E+00 6.40065E+00