****************************************************************************** Boron [He]2s(2)2p(1) Nuclear Charge = 5.0000000000 Atomic Mass = 11.0000000000 Nuclear Radius = 5.926454d-05 Speed of Light = 137.0359895000 S+ P- P+ Number of Closed Shells 2 0 0 Open Shells 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.33333333 0.0 1.0 0.0 2 0.66666667 0.0 0.0 1.0 * Energies Total Energy = -2.45364563154067d+01 Mass Energy = -2.45364539386879d+01 Kinetic Energy = 4.90878979756768d+01 Potential Energy = -4.90879003523956d+01 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 2.5029240340d+04 1.0000000000d+00 1.0000000000d+00 2 3.6932126574d+03 1.0000000000d+00 1.0000000000d+00 3 8.3299799471d+02 1.0000000000d+00 1.0000000000d+00 4 2.3446928201d+02 1.0000000000d+00 1.0000000000d+00 5 7.6108793901d+01 1.0000000000d+00 1.0000000000d+00 6 2.7298881921d+01 1.0000000000d+00 1.0000000000d+00 7 1.0492021955d+01 1.0000000000d+00 1.0000000000d+00 8 4.2314807168d+00 1.0000000000d+00 1.0000000000d+00 9 1.7420089491d+00 1.0000000000d+00 1.0000000000d+00 10 4.7222671095d-01 1.0000000000d+00 1.0000000000d+00 11 1.9057571684d-01 1.0000000000d+00 1.0000000000d+00 12 7.4237203525d-02 1.0000000000d+00 1.0000000000d+00 P- 1 7.0760405907d+01 1.0000000000d+00 1.0000000000d+00 2 1.6557401253d+01 1.0000000000d+00 1.0000000000d+00 3 5.1683583854d+00 1.0000000000d+00 1.0000000000d+00 4 1.8357029658d+00 1.0000000000d+00 1.0000000000d+00 5 7.1749727622d-01 1.0000000000d+00 1.0000000000d+00 6 2.9330319906d-01 1.0000000000d+00 1.0000000000d+00 7 1.2147922299d-01 1.0000000000d+00 1.0000000000d+00 8 4.9729032521d-02 1.0000000000d+00 1.0000000000d+00 P+ 1 6.9135917249d+01 1.0000000000d+00 1.0000000000d+00 2 1.6324216834d+01 1.0000000000d+00 1.0000000000d+00 3 5.1166073959d+00 1.0000000000d+00 1.0000000000d+00 4 1.8222387977d+00 1.0000000000d+00 1.0000000000d+00 5 7.1358019975d-01 1.0000000000d+00 1.0000000000d+00 6 2.9206785285d-01 1.0000000000d+00 1.0000000000d+00 7 1.2109597435d-01 1.0000000000d+00 1.0000000000d+00 8 4.9619439738d-02 1.0000000000d+00 1.0000000000d+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ -7.6975871d+00 -4.9489776d-01 ------------ ------------ *** Large Component *** 1 8.7350854d-05 -1.7614954d-05 2 6.7431183d-04 -1.3676527d-04 3 3.5338375d-03 -7.1251380d-04 4 1.4670624d-02 -3.0075070d-03 5 5.0489231d-02 -1.0389340d-02 6 1.4099245d-01 -3.0838456d-02 7 2.9857514d-01 -7.0319496d-02 8 4.0533398d-01 -1.3180690d-01 9 2.2911416d-01 -1.2460730d-01 10 1.5909068d-02 2.5924299d-01 11 -4.1432639d-03 5.8660281d-01 12 1.1736093d-03 2.9287461d-01 *** Small Component *** 13 8.4104971d-05 -1.6955044d-05 14 2.5564031d-04 -5.1837747d-05 15 6.4082530d-04 -1.2917182d-04 16 1.4159717d-03 -2.9021045d-04 17 2.7804739d-03 -5.7201572d-04 18 4.6536067d-03 -1.0176554d-03 19 6.1115436d-03 -1.4391115d-03 20 5.2698455d-03 -1.7133351d-03 21 1.9113879d-03 -1.0393746d-03 22 6.9103454d-05 1.1258153d-03 23 -1.1432966d-05 1.6183682d-03 24 2.0211921d-06 5.0430232d-04 2P- -3.0979122d-01 ------------ *** Large Component *** 1 7.7166015d-04 2 5.9739349d-03 3 2.6649882d-02 4 8.9293042d-02 5 2.2309571d-01 6 3.7298884d-01 7 3.7706356d-01 8 1.3934037d-01 *** Small Component *** 9 5.2270025d-05 10 1.9788765d-04 11 4.9389384d-04 12 9.8678765d-04 13 1.5415884d-03 14 1.6479756d-03 15 1.0721933d-03 16 2.5347521d-04 2P+ -3.0969852d-01 ------------ *** Large Component *** 1 7.8555489d-04 2 6.0546756d-03 3 2.6884073d-02 4 8.9803779d-02 5 2.2367206d-01 6 3.7302793d-01 7 3.7623877d-01 8 1.3865262d-01 *** Small Component *** 9 5.3210856d-05 10 1.9948830d-04 11 4.9605567d-04 12 9.8898931d-04 13 1.5415053d-03 14 1.6447576d-03 15 1.0681929d-03 16 2.5198626d-04 * Radial Moments Sym Orb S+ 1 4.46111d+01 4.67720d+00 3.25735d-01 1.43261d-01 7.96045d-02 5.36415d-02 2 2.02877d+00 7.13277d-01 1.97619d+00 4.70409d+00 1.31564d+01 4.25873d+01 P- 1 5.30287d-01 6.05118d-01 2.20449d+00 6.14391d+00 2.08303d+01 8.34334d+01 P+ 1 5.29678d-01 6.04899d-01 2.20508d+00 6.14697d+00 2.08453d+01 8.35121d+01 ****************************************************************************** Carbon [He]2s(2)2p(2) Nuclear Charge = 6.0000000000 Atomic Mass = 12.0000000000 Nuclear Radius = 6.059938d-05 Speed of Light = 137.0359895000 S+ P- P+ Number of Closed Shells 2 0 0 Open Shells 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.06666667 0.0 2.0 0.0 2 0.53333333 0.0 1.0 1.0 3 0.40000000 0.0 0.0 2.0 * Energies Total Energy = -3.76758820013436d+01 Mass Energy = -3.76758772088957d+01 Kinetic Energy = 7.53844566680969d+01 Potential Energy = -7.53844614605448d+01 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 3.7709650596d+04 1.0000000000d+00 1.0000000000d+00 2 5.5274264396d+03 1.0000000000d+00 1.0000000000d+00 3 1.2418621846d+03 1.0000000000d+00 1.0000000000d+00 4 3.4864189895d+02 1.0000000000d+00 1.0000000000d+00 5 1.1295842538d+02 1.0000000000d+00 1.0000000000d+00 6 4.0478753867d+01 1.0000000000d+00 1.0000000000d+00 7 1.5574002447d+01 1.0000000000d+00 1.0000000000d+00 8 6.3037108262d+00 1.0000000000d+00 1.0000000000d+00 9 2.6081201821d+00 1.0000000000d+00 1.0000000000d+00 10 7.4457106869d-01 1.0000000000d+00 1.0000000000d+00 11 2.9521083818d-01 1.0000000000d+00 1.0000000000d+00 12 1.1242984718d-01 1.0000000000d+00 1.0000000000d+00 P- 1 1.0757370407d+02 1.0000000000d+00 1.0000000000d+00 2 2.5073932396d+01 1.0000000000d+00 1.0000000000d+00 3 7.8530438946d+00 1.0000000000d+00 1.0000000000d+00 4 2.8192046034d+00 1.0000000000d+00 1.0000000000d+00 5 1.1080957557d+00 1.0000000000d+00 1.0000000000d+00 6 4.5053719106d-01 1.0000000000d+00 1.0000000000d+00 7 1.8298576129d-01 1.0000000000d+00 1.0000000000d+00 8 7.2550069054d-02 1.0000000000d+00 1.0000000000d+00 P+ 1 1.0360810104d+02 1.0000000000d+00 1.0000000000d+00 2 2.4476241326d+01 1.0000000000d+00 1.0000000000d+00 3 7.7128003593d+00 1.0000000000d+00 1.0000000000d+00 4 2.7802309674d+00 1.0000000000d+00 1.0000000000d+00 5 1.0959587186d+00 1.0000000000d+00 1.0000000000d+00 6 4.4651565710d-01 1.0000000000d+00 1.0000000000d+00 7 1.8170513600d-01 1.0000000000d+00 1.0000000000d+00 8 7.2187211593d-02 1.0000000000d+00 1.0000000000d+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ -1.1343513d+01 -7.1256306d-01 ------------ ------------ *** Large Component *** 1 8.5238306d-05 -1.8189109d-05 2 6.5603790d-04 -1.4083101d-04 3 3.4410547d-03 -7.3412732d-04 4 1.4315392d-02 -3.1071639d-03 5 4.9475750d-02 -1.0778778d-02 6 1.3919799d-01 -3.2317921d-02 7 2.9750255d-01 -7.4678304d-02 8 4.0518063d-01 -1.4075964d-01 9 2.3068017d-01 -1.2458554d-01 10 1.7533294d-02 2.6769183d-01 11 -3.6282534d-03 5.8790042d-01 12 1.1220741d-03 2.8980345d-01 *** Small Component *** 13 9.9008134d-05 -2.1117461d-05 14 3.0242850d-04 -6.4899816d-05 15 7.5982680d-04 -1.6203687d-04 16 1.6827366d-03 -3.6511144d-04 17 3.3175198d-03 -7.2249923d-04 18 5.5934329d-03 -1.2982475d-03 19 7.4189541d-03 -1.8617662d-03 20 6.4299346d-03 -2.2331371d-03 21 2.3549561d-03 -1.2715770d-03 22 9.5638714d-05 1.4597160d-03 23 -1.2461999d-05 2.0186965d-03 24 2.3782717d-06 6.1410721d-04 2P- -4.0689104d-01 ------------ *** Large Component *** 1 8.3343601d-04 2 6.5684231d-03 3 3.0124195d-02 4 1.0055728d-01 5 2.3861028d-01 6 3.7364823d-01 7 3.6184848d-01 8 1.3626451d-01 *** Small Component *** 9 6.9142222d-05 10 2.6743645d-04 11 6.8787124d-04 12 1.3769563d-03 13 2.0488747d-03 14 2.0460179d-03 15 1.2627917d-03 16 2.9937174d-04 2P+ -4.0660300d-01 ------------ *** Large Component *** 1 8.5987824d-04 2 6.7338831d-03 3 3.0652737d-02 4 1.0171247d-01 5 2.3982473d-01 6 3.7363659d-01 7 3.6014009d-01 8 1.3482429d-01 *** Small Component *** 9 7.1250054d-05 10 2.7160489d-04 11 6.9434782d-04 12 1.3835513d-03 13 2.0483292d-03 14 2.0369771d-03 15 1.2524974d-03 16 2.9554389d-04 * Radial Moments Sym Orb S+ 1 6.54013d+01 5.66977d+00 2.68264d-01 9.70801d-02 4.43771d-02 2.46118d-02 2 3.28123d+00 8.99652d-01 1.58477d+00 3.03332d+00 6.83698d+00 1.78810d+01 P- 1 8.79051d-01 7.75497d-01 1.74191d+00 3.88639d+00 1.06746d+01 3.49857d+01 P+ 1 8.77270d-01 7.74973d-01 1.74284d+00 3.89036d+00 1.06907d+01 3.50565d+01 ****************************************************************************** Nitrogen [He]2s(2)2p(3) Nuclear Charge = 7.0000000000 Atomic Mass = 14.0000000000 Nuclear Radius = 6.306137d-05 Speed of Light = 137.0359895000 S+ P- P+ Number of Closed Shells 2 0 0 Open Shells 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.20000000 0.0 2.0 1.0 2 0.60000000 0.0 1.0 2.0 3 0.20000000 0.0 0.0 3.0 * Energies Total Energy = -5.43274771238474d+01 Mass Energy = -5.43274653871133d+01 Kinetic Energy = 1.08718091512570d+02 Potential Energy = -1.08718103249304d+02 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 5.3361150533d+04 1.0000000000d+00 1.0000000000d+00 2 7.7623472506d+03 1.0000000000d+00 1.0000000000d+00 3 1.7360599561d+03 1.0000000000d+00 1.0000000000d+00 4 4.8587318997d+02 1.0000000000d+00 1.0000000000d+00 5 1.5707322486d+02 1.0000000000d+00 1.0000000000d+00 6 5.6210488519d+01 1.0000000000d+00 1.0000000000d+00 7 2.1628423057d+01 1.0000000000d+00 1.0000000000d+00 8 8.7707083258d+00 1.0000000000d+00 1.0000000000d+00 9 3.6391136893d+00 1.0000000000d+00 1.0000000000d+00 10 1.0705996055d+00 1.0000000000d+00 1.0000000000d+00 11 4.1975147873d-01 1.0000000000d+00 1.0000000000d+00 12 1.5744056510d-01 1.0000000000d+00 1.0000000000d+00 P- 1 1.5129043105d+02 1.0000000000d+00 1.0000000000d+00 2 3.5091864876d+01 1.0000000000d+00 1.0000000000d+00 3 1.1002188765d+01 1.0000000000d+00 1.0000000000d+00 4 3.9740540437d+00 1.0000000000d+00 1.0000000000d+00 5 1.5659977066d+00 1.0000000000d+00 1.0000000000d+00 6 6.3370365158d-01 1.0000000000d+00 1.0000000000d+00 7 2.5377850207d-01 1.0000000000d+00 1.0000000000d+00 8 9.8266330926d-02 1.0000000000d+00 1.0000000000d+00 P+ 1 1.4368229432d+02 1.0000000000d+00 1.0000000000d+00 2 3.3949478072d+01 1.0000000000d+00 1.0000000000d+00 3 1.0735943117d+01 1.0000000000d+00 1.0000000000d+00 4 3.8998893050d+00 1.0000000000d+00 1.0000000000d+00 5 1.5427479975d+00 1.0000000000d+00 1.0000000000d+00 6 6.2602385167d-01 1.0000000000d+00 1.0000000000d+00 7 2.5135654667d-01 1.0000000000d+00 1.0000000000d+00 8 9.7588086338d-02 1.0000000000d+00 1.0000000000d+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ -1.5676286d+01 -9.6472328d-01 ------------ ------------ *** Large Component *** 1 8.3894417d-05 -1.8569122d-05 2 6.4327006d-04 -1.4324074d-04 3 3.3769777d-03 -7.4727961d-04 4 1.4077213d-02 -3.1700343d-03 5 4.8819633d-02 -1.1036497d-02 6 1.3813087d-01 -3.3330012d-02 7 2.9714457d-01 -7.7777386d-02 8 4.0515229d-01 -1.4687102d-01 9 2.3117516d-01 -1.2378932d-01 10 1.8598294d-02 2.7511406d-01 11 -3.2443608d-03 5.8816378d-01 12 1.0922499d-03 2.8636929d-01 *** Small Component *** 13 1.1356854d-04 -2.5120682d-05 14 3.4887894d-04 -7.7649596d-05 15 8.7878670d-04 -1.9434968d-04 16 1.9505449d-03 -4.3902471d-04 17 3.8576185d-03 -8.7164300d-04 18 6.5391873d-03 -1.5771821d-03 19 8.7319910d-03 -2.2846827d-03 20 7.5843930d-03 -2.7483396d-03 21 2.7879951d-03 -1.4924600d-03 22 1.2166002d-04 1.7988759d-03 23 -1.3289214d-05 2.4082281d-03 24 2.7397327d-06 7.1810217d-04 2P- -5.0881767d-01 ------------ *** Large Component *** 1 8.8274332d-04 2 7.0382571d-03 3 3.2847728d-02 4 1.0900004d-01 5 2.4931618d-01 6 3.7358484d-01 7 3.5120838d-01 8 1.3393532d-01 *** Small Component *** 9 8.6168684d-05 10 3.3853868d-04 11 8.8735205d-04 12 1.7717986d-03 13 2.5447706d-03 14 2.4260217d-03 15 1.4433578d-03 16 3.4241433d-04 2P+ -5.0812138d-01 ------------ *** Large Component *** 1 9.2087777d-04 2 7.2822624d-03 3 3.3632822d-02 4 1.1062391d-01 5 2.5079546d-01 6 3.7329614d-01 7 3.4899335d-01 8 1.3218799d-01 *** Small Component *** 9 8.9779896d-05 10 3.4582149d-04 11 8.9874256d-04 12 1.7821336d-03 13 2.5413961d-03 14 2.4097230d-03 15 1.4275278d-03 16 3.3691089d-04 * Radial Moments Sym Orb S+ 1 9.01695d+01 6.66207d+00 2.28075d-01 7.01370d-02 2.72448d-02 1.28471d-02 2 4.81966d+00 1.08454d+00 1.32511d+00 2.12508d+00 4.02011d+00 8.84138d+00 P- 1 1.30775d+00 9.42878d-01 1.44567d+00 2.70311d+00 6.27903d+00 1.75379d+01 P+ 1 1.30362d+00 9.41843d-01 1.44698d+00 2.70791d+00 6.29567d+00 1.76006d+01 ****************************************************************************** Oxygen [He]2s(2)2p(4) Nuclear Charge = 8.0000000000 Atomic Mass = 16.0000000000 Nuclear Radius = 6.529873d-05 Speed of Light = 137.0359895000 S+ P- P+ Number of Closed Shells 2 0 0 Open Shells 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.40000000 0.0 2.0 2.0 2 0.53333333 0.0 1.0 3.0 3 0.06666667 0.0 0.0 4.0 * Energies Total Energy = -7.48246239871008d+01 Mass Energy = -7.48246019147910d+01 Kinetic Energy = 1.49760917818874d+02 Potential Energy = -1.49760939891184d+02 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 7.2335428126d+04 1.0000000000d+00 1.0000000000d+00 2 1.0432887657d+04 1.0000000000d+00 1.0000000000d+00 3 2.3214836155d+03 1.0000000000d+00 1.0000000000d+00 4 6.4745566457d+02 1.0000000000d+00 1.0000000000d+00 5 2.0877137809d+02 1.0000000000d+00 1.0000000000d+00 6 7.4578635641d+01 1.0000000000d+00 1.0000000000d+00 7 2.8680502090d+01 1.0000000000d+00 1.0000000000d+00 8 1.1640600518d+01 1.0000000000d+00 1.0000000000d+00 9 4.8375682246d+00 1.0000000000d+00 1.0000000000d+00 10 1.4511646368d+00 1.0000000000d+00 1.0000000000d+00 11 5.6459290098d-01 1.0000000000d+00 1.0000000000d+00 12 2.0939421889d-01 1.0000000000d+00 1.0000000000d+00 P- 1 2.0301485890d+02 1.0000000000d+00 1.0000000000d+00 2 4.6817484648d+01 1.0000000000d+00 1.0000000000d+00 3 1.4676816088d+01 1.0000000000d+00 1.0000000000d+00 4 5.3201270008d+00 1.0000000000d+00 1.0000000000d+00 5 2.0982444163d+00 1.0000000000d+00 1.0000000000d+00 6 8.4549039671d-01 1.0000000000d+00 1.0000000000d+00 7 3.3484378564d-01 1.0000000000d+00 1.0000000000d+00 8 1.2720543338d-01 1.0000000000d+00 1.0000000000d+00 P+ 1 1.9005517275d+02 1.0000000000d+00 1.0000000000d+00 2 4.4905202768d+01 1.0000000000d+00 1.0000000000d+00 3 1.4235353054d+01 1.0000000000d+00 1.0000000000d+00 4 5.1970660228d+00 1.0000000000d+00 1.0000000000d+00 5 2.0592657741d+00 1.0000000000d+00 1.0000000000d+00 6 8.3243159568d-01 1.0000000000d+00 1.0000000000d+00 7 3.3066097339d-01 1.0000000000d+00 1.0000000000d+00 8 1.2601990633d-01 1.0000000000d+00 1.0000000000d+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ -2.0698381d+01 -1.2523140d+00 ------------ ------------ *** Large Component *** 1 8.2905988d-05 -1.8831371d-05 2 6.3278306d-04 -1.4459599d-04 3 3.3241038d-03 -7.5486624d-04 4 1.3884870d-02 -3.2089381d-03 5 4.8307854d-02 -1.1210379d-02 6 1.3734210d-01 -3.4050995d-02 7 2.9697557d-01 -8.0082676d-02 8 4.0522973d-01 -1.5131067d-01 9 2.3143883d-01 -1.2289452d-01 10 1.9371391d-02 2.8110636d-01 11 -2.9583785d-03 5.8812268d-01 12 1.0749265d-03 2.8334378d-01 *** Small Component *** 13 1.2761420d-04 -2.8961561d-05 14 3.9451657d-04 -9.0092464d-05 15 9.9650980d-04 -2.2611876d-04 16 2.2170243d-03 -5.1203836d-04 17 4.3973393d-03 -1.0197654d-03 18 7.4870205d-03 -1.8551697d-03 19 1.0049052d-02 -2.7083791d-03 20 8.7398499d-03 -3.2617350d-03 21 3.2185057d-03 -1.7083662d-03 22 1.4754730d-04 2.1399220d-03 23 -1.4055749d-05 2.7928097d-03 24 3.1097133d-06 8.1940651d-04 2P- -6.1671709d-01 ------------ *** Large Component *** 1 9.1791446d-04 2 7.3811574d-03 3 3.4888885d-02 4 1.1520322d-01 5 2.5674552d-01 6 3.7318437d-01 7 3.4383026d-01 8 1.3267697d-01 *** Small Component *** 9 1.0285212d-04 10 4.0940395d-04 11 1.0879193d-03 12 2.1662650d-03 13 3.0331417d-03 14 2.7990947d-03 15 1.6230388d-03 16 3.8586783d-04 2P+ -6.1527893d-01 ------------ *** Large Component *** 1 9.6664821d-04 2 7.6988556d-03 3 3.5917451d-02 4 1.1724987d-01 5 2.5847243d-01 6 3.7270870d-01 7 3.4116023d-01 8 1.3057644d-01 *** Small Component *** 9 1.0828003d-04 10 4.2033111d-04 11 1.1050544d-03 12 2.1804136d-03 13 3.0260195d-03 14 2.7743534d-03 15 1.6005632d-03 16 3.7819001d-04 * Radial Moments Sym Orb S+ 1 1.18939d+02 7.65474d+00 1.98370d-01 5.30418d-02 1.79171d-02 7.35046d-03 2 6.64765d+00 1.26884d+00 1.13935d+00 1.57351d+00 2.56690d+00 4.87552d+00 P- 1 1.81719d+00 1.10883d+00 1.23777d+00 1.99676d+00 4.03069d+00 9.84322d+00 P+ 1 1.80892d+00 1.10702d+00 1.23952d+00 2.00232d+00 4.04762d+00 9.89939d+00 ****************************************************************************** Fluorine [He]2s(2)2p(5) Nuclear Charge = 9.0000000000 Atomic Mass = 19.0000000000 Nuclear Radius = 6.832864d-05 Speed of Light = 137.0359895000 S+ P- P+ Number of Closed Shells 2 0 0 Open Shells 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.66666667 0.0 2.0 3.0 2 0.33333333 0.0 1.0 4.0 * Energies Total Energy = -9.95010979185422d+01 Mass Energy = -9.95010519168808d+01 Kinetic Energy = 1.99186961754052d+02 Potential Energy = -1.99187007755713d+02 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 9.5003611328d+04 1.0000000000d+00 1.0000000000d+00 2 1.3576128048d+04 1.0000000000d+00 1.0000000000d+00 3 3.0042225749d+03 1.0000000000d+00 1.0000000000d+00 4 8.3471339411d+02 1.0000000000d+00 1.0000000000d+00 5 2.6841259621d+02 1.0000000000d+00 1.0000000000d+00 6 9.5696503755d+01 1.0000000000d+00 1.0000000000d+00 7 3.6767695385d+01 1.0000000000d+00 1.0000000000d+00 8 1.4925476041d+01 1.0000000000d+00 1.0000000000d+00 9 6.2071386682d+00 1.0000000000d+00 1.0000000000d+00 10 1.8869042524d+00 1.0000000000d+00 1.0000000000d+00 11 7.3001160741d-01 1.0000000000d+00 1.0000000000d+00 12 2.6837482312d-01 1.0000000000d+00 1.0000000000d+00 P- 1 2.6341098318d+02 1.0000000000d+00 1.0000000000d+00 2 6.0350261362d+01 1.0000000000d+00 1.0000000000d+00 3 1.8899271796d+01 1.0000000000d+00 1.0000000000d+00 4 6.8638302663d+00 1.0000000000d+00 1.0000000000d+00 5 2.7067803403d+00 1.0000000000d+00 1.0000000000d+00 6 1.0864332724d+00 1.0000000000d+00 1.0000000000d+00 7 4.2632035699d-01 1.0000000000d+00 1.0000000000d+00 8 1.5941290798d-01 1.0000000000d+00 1.0000000000d+00 P+ 1 2.4210654550d+02 1.0000000000d+00 1.0000000000d+00 2 5.7195270816d+01 1.0000000000d+00 1.0000000000d+00 3 1.8164838662d+01 1.0000000000d+00 1.0000000000d+00 4 6.6561174611d+00 1.0000000000d+00 1.0000000000d+00 5 2.6400146562d+00 1.0000000000d+00 1.0000000000d+00 6 1.0638596739d+00 1.0000000000d+00 1.0000000000d+00 7 4.1904739407d-01 1.0000000000d+00 1.0000000000d+00 8 1.5734818612d-01 1.0000000000d+00 1.0000000000d+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ -2.6411512d+01 -1.5758421d+00 ------------ ------------ *** Large Component *** 1 8.2142416d-05 -1.9024061d-05 2 6.2344079d-04 -1.4524967d-04 3 3.2763306d-03 -7.5862924d-04 4 1.3711260d-02 -3.2310054d-03 5 4.7843345d-02 -1.1322536d-02 6 1.3660396d-01 -3.4559369d-02 7 2.9675296d-01 -8.1820785d-02 8 4.0542867d-01 -1.5467241d-01 9 2.3182558d-01 -1.2214596d-01 10 1.9990510d-02 2.8586621d-01 11 -2.7473678d-03 5.8799604d-01 12 1.0666421d-03 2.8082878d-01 *** Small Component *** 13 1.4107077d-04 -3.2636524d-05 14 4.3910827d-04 -1.0221985d-04 15 1.1124684d-03 -2.5733079d-04 16 2.4808658d-03 -5.8410708d-04 17 4.9336959d-03 -1.1665855d-03 18 8.4326421d-03 -2.1317694d-03 19 1.1368771d-02 -3.1324140d-03 20 9.9021038d-03 -3.7751945d-03 21 3.6523320d-03 -1.9234261d-03 22 1.7364752d-04 2.4814183d-03 23 -1.4845023d-05 3.1750302d-03 24 3.4936762d-06 9.1942866d-04 2P- -7.3119324d-01 ------------ *** Large Component *** 1 9.4287900d-04 2 7.6318696d-03 3 3.6440991d-02 4 1.1988953d-01 5 2.6221069d-01 6 3.7280612d-01 7 3.3845111d-01 8 1.3193799d-01 *** Small Component *** 9 1.1909255d-04 10 4.7969253d-04 11 1.2885821d-03 12 2.5600754d-03 13 3.5179683d-03 14 3.1695537d-03 15 1.8026283d-03 16 4.2948489d-04 2P+ -7.2852891d-01 ------------ *** Large Component *** 1 1.0071288d-03 2 8.0616255d-03 3 3.7861544d-02 4 1.2267470d-01 5 2.6443367d-01 6 3.7203894d-01 7 3.3495690d-01 8 1.2922125d-01 *** Small Component *** 9 1.2718541d-04 10 4.9653259d-04 11 1.3156579d-03 12 2.5816258d-03 13 3.5052339d-03 14 3.1307497d-03 15 1.7690664d-03 16 4.1820724d-04 * Radial Moments Sym Orb S+ 1 1.51739d+02 8.64818d+00 1.75508d-01 4.15138d-02 1.24064d-02 4.50495d-03 2 8.76847d+00 1.45296d+00 9.99556d-01 1.21259d+00 1.73948d+00 2.90884d+00 P- 1 2.40817d+00 1.27407d+00 1.08311d+00 1.53838d+00 2.75040d+00 5.97860d+00 P+ 1 2.39319d+00 1.27116d+00 1.08531d+00 1.54465d+00 2.76747d+00 6.02938d+00 ****************************************************************************** Neon [He]2s(2)2p(6) Nuclear Charge = 10.0000000000 Atomic Mass = 20.0000000000 Nuclear Radius = 6.926715d-05 Speed of Light = 137.0359895000 S+ P- P+ Number of Closed Shells 2 1 1 Open Shells 0 0 0 * Energies Total Energy = -1.28691212744239d+02 Mass Energy = -1.28691134963906d+02 Kinetic Energy = 2.57672595404334d+02 Potential Energy = -2.57672673184667d+02 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 1.2173735055d+05 1.0000000000d+00 1.0000000000d+00 2 1.7225725789d+04 1.0000000000d+00 1.0000000000d+00 3 3.7892698569d+03 1.0000000000d+00 1.0000000000d+00 4 1.0486249833d+03 1.0000000000d+00 1.0000000000d+00 5 3.3621931481d+02 1.0000000000d+00 1.0000000000d+00 6 1.1961997707d+02 1.0000000000d+00 1.0000000000d+00 7 4.5906183027d+01 1.0000000000d+00 1.0000000000d+00 8 1.8630588827d+01 1.0000000000d+00 1.0000000000d+00 9 7.7495672256d+00 1.0000000000d+00 1.0000000000d+00 10 2.3783380671d+00 1.0000000000d+00 1.0000000000d+00 11 9.1618953358d-01 1.0000000000d+00 1.0000000000d+00 12 3.3443747279d-01 1.0000000000d+00 1.0000000000d+00 P- 1 3.3315749882d+02 1.0000000000d+00 1.0000000000d+00 2 7.5778424794d+01 1.0000000000d+00 1.0000000000d+00 3 2.3687126754d+01 1.0000000000d+00 1.0000000000d+00 4 8.6093854178d+00 1.0000000000d+00 1.0000000000d+00 5 3.3929881601d+00 1.0000000000d+00 1.0000000000d+00 6 1.3571122388d+00 1.0000000000d+00 1.0000000000d+00 7 5.2844838407d-01 1.0000000000d+00 1.0000000000d+00 8 1.9497545997d-01 1.0000000000d+00 1.0000000000d+00 P+ 1 3.0028357851d+02 1.0000000000d+00 1.0000000000d+00 2 7.0929275970d+01 1.0000000000d+00 1.0000000000d+00 3 2.2559301581d+01 1.0000000000d+00 1.0000000000d+00 4 8.2889071355d+00 1.0000000000d+00 1.0000000000d+00 5 3.2891930197d+00 1.0000000000d+00 1.0000000000d+00 6 1.3217679220d+00 1.0000000000d+00 1.0000000000d+00 7 5.1697589350d-01 1.0000000000d+00 1.0000000000d+00 8 1.9169750508d-01 1.0000000000d+00 1.0000000000d+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ -3.2817147d+01 -1.9356528d+00 ------------ ------------ *** Large Component *** 1 8.1587705d-05 -1.9185790d-05 2 6.1510734d-04 -1.4550016d-04 3 3.2327623d-03 -7.6005736d-04 4 1.3552256d-02 -3.2424555d-03 5 4.7416501d-02 -1.1395133d-02 6 1.3590619d-01 -3.4927055d-02 7 2.9647503d-01 -8.3166352d-02 8 4.0568347d-01 -1.5730163d-01 9 2.3231722d-01 -1.2155437d-01 10 2.0508979d-02 2.8967911d-01 11 -2.5879056d-03 5.8786387d-01 12 1.0636825d-03 2.7874722d-01 *** Small Component *** 13 1.5394691d-04 -3.6153914d-05 14 4.8267856d-04 -1.1405862d-04 15 1.2267328d-03 -2.8805549d-04 16 2.7421943d-03 -6.5538368d-04 17 5.4670313d-03 -1.3124023d-03 18 9.3762193d-03 -2.4073567d-03 19 1.2690522d-02 -3.5567850d-03 20 1.1071018d-02 -4.2891993d-03 21 4.0902437d-03 -2.1388402d-03 22 2.0003917d-04 2.8229864d-03 23 -1.5668040d-05 3.5561597d-03 24 3.8895421d-06 1.0187696d-03 2P- -8.5263915d-01 ------------ *** Large Component *** 1 9.6059203d-04 2 7.8157056d-03 3 3.7642220d-02 4 1.2353159d-01 5 2.6638237d-01 6 3.7246434d-01 7 3.3438887d-01 8 1.3153932d-01 *** Small Component *** 9 1.3485093d-04 10 5.4926454d-04 11 1.4890150d-03 12 2.9535304d-03 13 4.0009117d-03 14 3.5389633d-03 15 1.9827613d-03 16 4.7345462d-04 2P+ -8.4808342d-01 ------------ *** Large Component *** 1 1.0405115d-03 2 8.3598357d-03 3 3.9454543d-02 4 1.2701562d-01 5 2.6902776d-01 6 3.7139245d-01 7 3.3014937d-01 8 1.2826815d-01 *** Small Component *** 9 1.4615462d-04 10 5.7314251d-04 11 1.5276216d-03 12 2.9827158d-03 13 3.9804693d-03 14 3.4836001d-03 15 1.9367341d-03 16 4.5819987d-04 * Radial Moments Sym Orb S+ 1 1.88599d+02 9.64269d+00 1.57365d-01 3.33715d-02 8.94246d-03 2.91275d-03 2 1.11856d+01 1.63711d+00 8.90410d-01 9.63224d-01 1.23323d+00 1.84241d+00 P- 1 3.08157d+00 1.43902d+00 9.63211d-01 1.22287d+00 1.96393d+00 3.85080d+00 P+ 1 3.05643d+00 1.43461d+00 9.65909d-01 1.22979d+00 1.98098d+00 3.89682d+00 ******************************************************************************