****************************************************************************** Scandium [Ar]4s(2)3d(1) Nuclear Charge = 21.0000000000 Atomic Mass = 45.0000000000 Nuclear Radius = 8.644967D-05 Speed of Light = 137.0359895000 S+ P- P+ D- D+ Number of Closed Shells 4 2 2 0 0 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 = -7.63377897840897D+02 Mass Energy = -7.63375012442395D+02 Kinetic Energy = 1.53412173297364D+03 Potential Energy = -1.53412461837214D+03 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 1.2772637898D+07 1.0000000000D+00 1.0000000000D+00 2 1.5856582864D+06 1.0000000000D+00 1.0000000000D+00 3 3.0992201505D+05 1.0000000000D+00 1.0000000000D+00 4 7.7843544151D+04 1.0000000000D+00 1.0000000000D+00 5 2.3099581550D+04 1.0000000000D+00 1.0000000000D+00 6 7.7353186977D+03 1.0000000000D+00 1.0000000000D+00 7 2.8393118778D+03 1.0000000000D+00 1.0000000000D+00 8 1.1199194613D+03 1.0000000000D+00 1.0000000000D+00 9 4.6810864245D+02 1.0000000000D+00 1.0000000000D+00 10 2.0505617003D+02 1.0000000000D+00 1.0000000000D+00 11 9.3184703386D+01 1.0000000000D+00 1.0000000000D+00 12 4.3203408683D+01 1.0000000000D+00 1.0000000000D+00 13 1.9099767953D+01 1.0000000000D+00 1.0000000000D+00 14 9.1543708404D+00 1.0000000000D+00 1.0000000000D+00 15 4.3725433419D+00 1.0000000000D+00 1.0000000000D+00 16 1.9086552689D+00 1.0000000000D+00 1.0000000000D+00 17 9.0486225453D-01 1.0000000000D+00 1.0000000000D+00 18 4.0218156071D-01 1.0000000000D+00 1.0000000000D+00 19 7.7787996208D-02 1.0000000000D+00 1.0000000000D+00 20 3.0064169993D-02 1.0000000000D+00 1.0000000000D+00 P- 1 6.5444228813D+03 1.0000000000D+00 1.0000000000D+00 2 1.2016454407D+03 1.0000000000D+00 1.0000000000D+00 3 3.4267460967D+02 1.0000000000D+00 1.0000000000D+00 4 1.2018466407D+02 1.0000000000D+00 1.0000000000D+00 5 4.7605127633D+01 1.0000000000D+00 1.0000000000D+00 6 2.0281806712D+01 1.0000000000D+00 1.0000000000D+00 7 9.0022181709D+00 1.0000000000D+00 1.0000000000D+00 8 4.0983701486D+00 1.0000000000D+00 1.0000000000D+00 9 1.7126723455D+00 1.0000000000D+00 1.0000000000D+00 10 7.1462302455D-01 1.0000000000D+00 1.0000000000D+00 11 2.8162892878D-01 1.0000000000D+00 1.0000000000D+00 P+ 1 3.1768943808D+03 1.0000000000D+00 1.0000000000D+00 2 7.4401782047D+02 1.0000000000D+00 1.0000000000D+00 3 2.3914790092D+02 1.0000000000D+00 1.0000000000D+00 4 9.0093020289D+01 1.0000000000D+00 1.0000000000D+00 5 3.7433964655D+01 1.0000000000D+00 1.0000000000D+00 6 1.6459613084D+01 1.0000000000D+00 1.0000000000D+00 7 7.4953467850D+00 1.0000000000D+00 1.0000000000D+00 8 3.4688892663D+00 1.0000000000D+00 1.0000000000D+00 9 1.5142845866D+00 1.0000000000D+00 1.0000000000D+00 10 6.4576162880D-01 1.0000000000D+00 1.0000000000D+00 11 2.5848469147D-01 1.0000000000D+00 1.0000000000D+00 D- 1 1.1297774110D+02 1.0000000000D+00 1.0000000000D+00 2 3.3237069519D+01 1.0000000000D+00 1.0000000000D+00 3 1.2399444939D+01 1.0000000000D+00 1.0000000000D+00 4 5.0760174547D+00 1.0000000000D+00 1.0000000000D+00 5 2.2225038872D+00 1.0000000000D+00 1.0000000000D+00 6 9.8776479802D-01 1.0000000000D+00 1.0000000000D+00 7 4.3326896931D-01 1.0000000000D+00 1.0000000000D+00 8 1.8384933444D-01 1.0000000000D+00 1.0000000000D+00 9 7.2423654530D-02 1.0000000000D+00 1.0000000000D+00 D+ 1 1.1048839803D+02 1.0000000000D+00 1.0000000000D+00 2 3.2820681818D+01 1.0000000000D+00 1.0000000000D+00 3 1.2298733001D+01 1.0000000000D+00 1.0000000000D+00 4 5.0484017566D+00 1.0000000000D+00 1.0000000000D+00 5 2.2139282973D+00 1.0000000000D+00 1.0000000000D+00 6 9.8492047696D-01 1.0000000000D+00 1.0000000000D+00 7 4.3223593793D-01 1.0000000000D+00 1.0000000000D+00 8 1.8342047373D-01 1.0000000000D+00 1.0000000000D+00 9 7.2267215119D-02 1.0000000000D+00 1.0000000000D+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ -1.6688443D+02 -1.9265602D+01 -2.5914965D+00 -2.1131599D-01 ------------ ------------ ------------ ------------ *** Large Component *** 1 6.7140278D-06 -1.9889124D-06 -7.0096873D-07 -1.6673125D-07 2 3.3342776D-05 -9.8909232D-06 -3.4857926D-06 -8.2865571D-07 3 1.4492060D-04 -4.3057516D-05 -1.5182271D-05 -3.6130638D-06 4 5.7464614D-04 -1.7091362D-04 -6.0239830D-05 -1.4312856D-05 5 2.0839630D-03 -6.2128835D-04 -2.1919458D-04 -5.2198715D-05 6 6.9073809D-03 -2.0671479D-03 -7.2890630D-04 -1.7308314D-04 7 2.0912405D-02 -6.3287951D-03 -2.2370243D-03 -5.3323009D-04 8 5.7184625D-02 -1.7727441D-02 -6.2731102D-03 -1.4889988D-03 9 1.3635694D-01 -4.4737131D-02 -1.5959449D-02 -3.8126445D-03 10 2.6395618D-01 -9.7352380D-02 -3.5100457D-02 -8.3377618D-03 11 3.5722917D-01 -1.6866386D-01 -6.2827161D-02 -1.5134953D-02 12 2.5297360D-01 -1.7053218D-01 -6.6240209D-02 -1.5733674D-02 13 5.2562910D-02 8.6310979D-02 3.6318728D-02 8.2428858D-03 14 -2.0956540D-03 5.2287421D-01 2.8961746D-01 7.4608655D-02 15 2.0338067D-03 4.7348042D-01 4.2477845D-01 1.1090274D-01 16 -9.2131078D-04 7.8942942D-02 -1.1707802D-01 -3.4213766D-02 17 3.9368296D-04 -2.6910323D-03 -7.2243370D-01 -2.5870385D-01 18 -1.4382267D-04 1.9269225D-03 -4.0526088D-01 -2.7886068D-01 19 2.8873928D-05 -2.2335484D-04 -1.0523396D-02 6.4496547D-01 20 -1.2210324D-05 9.4352410D-05 2.9319899D-03 5.2506505D-01 *** Small Component *** 21 3.2337137D-05 -9.5667973D-06 -3.3715473D-06 -8.0216775D-07 22 1.1959455D-04 -3.5376081D-05 -1.2462381D-05 -2.9616423D-06 23 3.3308172D-04 -9.8569497D-05 -3.4743926D-05 -8.2698995D-06 24 8.0628521D-04 -2.3864549D-04 -8.4063527D-05 -1.9968289D-05 25 1.7677891D-03 -5.2427920D-04 -1.8487324D-04 -4.4028319D-05 26 3.5890471D-03 -1.0682955D-03 -3.7646743D-04 -8.9379353D-05 27 6.7954585D-03 -2.0456583D-03 -7.2267864D-04 -1.7226100D-04 28 1.1883789D-02 -3.6653452D-03 -1.2963216D-03 -3.0766323D-04 29 1.8510726D-02 -6.0445581D-03 -2.1552759D-03 -5.1486897D-04 30 2.3854285D-02 -8.7597645D-03 -3.1569466D-03 -7.4984752D-04 31 2.1832984D-02 -1.0267287D-02 -3.8231211D-03 -9.2094691D-04 32 1.0544340D-02 -7.0853368D-03 -2.7517321D-03 -6.5359980D-04 33 1.4574594D-03 2.3767867D-03 9.9908568D-04 2.2666664D-04 34 -4.0252336D-05 9.9977989D-03 5.5351467D-03 1.4258396D-03 35 2.6952525D-05 6.2592731D-03 5.6133518D-03 1.4655339D-03 36 -8.0620124D-06 6.8960572D-04 -1.0217342D-03 -2.9854905D-04 37 2.3690196D-06 -1.6209202D-05 -4.3430807D-03 -1.5551793D-03 38 -5.7600753D-07 7.7321014D-06 -1.6242816D-03 -1.1176239D-03 39 5.0497330D-08 -3.9523267D-07 -1.8552261D-05 1.1368072D-03 40 -1.3158183D-08 1.0404540D-07 3.2141803D-06 5.7535558D-04 2P- 3P- -1.5802863D+01 -1.5882771D+00 ------------ ------------ *** Large Component *** 1 2.9044221D-04 -9.7838201D-05 2 2.0919732D-03 -7.0179093D-04 3 1.1875245D-02 -4.0425597D-03 4 5.0161166D-02 -1.7168745D-02 5 1.5413845D-01 -5.5110166D-02 6 3.2231735D-01 -1.1819751D-01 7 4.0775368D-01 -1.6563474D-01 8 2.2389470D-01 -1.9340915D-02 9 2.8052469D-02 3.9100816D-01 10 -7.1497047D-04 5.4618944D-01 11 3.2917017D-04 1.9246854D-01 *** Small Component *** 12 9.7484365D-05 -3.2923396D-05 13 5.0203218D-04 -1.6831256D-04 14 1.7041233D-03 -5.8025956D-04 15 4.4067182D-03 -1.5081701D-03 16 8.6146318D-03 -3.0804059D-03 17 1.1805674D-02 -4.3297916D-03 18 9.9632177D-03 -4.0485817D-03 19 3.6887336D-03 -3.1787898D-04 20 2.9265128D-04 4.1754623D-03 21 -7.1354995D-06 3.7673457D-03 22 -1.5222696D-06 8.3366088D-04 2P+ 3P+ -1.5628116D+01 -1.5680209D+00 ------------ ------------ *** Large Component *** 1 3.9347181D-04 -1.3270243D-04 2 3.3585486D-03 -1.1301857D-03 3 1.7917412D-02 -6.1102123D-03 4 6.8691774D-02 -2.3745521D-02 5 1.8911910D-01 -6.8165765D-02 6 3.5175439D-01 -1.3123229D-01 7 3.8375331D-01 -1.5621653D-01 8 1.6748690D-01 3.7469357D-02 9 1.5395061D-02 4.2581556D-01 10 3.9782119D-04 5.1346096D-01 11 -6.3850677D-06 1.6027447D-01 *** Small Component *** 12 1.7243100D-04 -5.8128978D-05 13 7.3325116D-04 -2.4660996D-04 14 2.2413057D-03 -7.6399149D-04 15 5.3004594D-03 -1.8314696D-03 16 9.4280117D-03 -3.3969972D-03 17 1.1639317D-02 -4.3410402D-03 18 8.5728569D-03 -3.4889220D-03 19 2.5459595D-03 5.6884822D-04 20 1.5459819D-04 4.2749289D-03 21 2.6175678D-06 3.3664414D-03 22 -2.9243056D-08 6.6484059D-04 3D- -3.3594290D-01 ------------ *** Large Component *** 1 9.6769359D-04 2 7.8088269D-03 3 3.3070726D-02 4 9.8922425D-02 5 2.1141938D-01 6 3.1447373D-01 7 3.4820783D-01 8 2.6124823D-01 9 9.0891145D-02 *** Small Component *** 10 9.6982251D-05 11 4.3204936D-04 12 1.1216933D-03 13 2.1496860D-03 14 3.0414672D-03 15 3.0166652D-03 16 2.2123880D-03 17 1.0812986D-03 18 2.3609585D-04 3D+ -3.3517576D-01 ------------ *** Large Component *** 1 9.7165756D-04 2 7.8386284D-03 3 3.3114583D-02 4 9.8890857D-02 5 2.1098034D-01 6 3.1395961D-01 7 3.4832405D-01 8 2.6164728D-01 9 9.1157435D-02 *** Small Component *** 10 9.8029918D-05 11 4.3269538D-04 12 1.1202313D-03 13 2.1443625D-03 14 3.0301723D-03 15 3.0077661D-03 16 2.2106753D-03 17 1.0817462D-03 18 2.3656444D-04 * Radial Moments Sym Orb S+ 1 8.79846D+02 2.07772D+01 7.29750D-02 7.16261D-03 8.85944D-04 1.32654D-04 2 7.90046D+01 4.34083D+00 3.40509D-01 1.37099D-01 6.32494D-02 3.31091D-02 3 1.02799D+01 1.29336D+00 1.07304D+00 1.32457D+00 1.83307D+00 2.82702D+00 4 6.46351D-01 3.22513D-01 3.93700D+00 1.78575D+01 9.18026D+01 5.30045D+02 P- 1 2.51748D+01 4.24300D+00 3.04459D-01 1.14310D-01 5.12780D-02 2.68624D-02 2 3.01814D+00 1.16180D+00 1.16731D+00 1.60039D+00 2.50927D+00 4.46321D+00 P+ 1 2.42941D+01 4.19540D+00 3.06967D-01 1.16063D-01 5.24014D-02 2.76195D-02 2 2.92074D+00 1.15243D+00 1.17492D+00 1.62145D+00 2.56004D+00 4.58880D+00 D- 1 8.77434D-01 7.94037D-01 1.68907D+00 3.69848D+00 1.01602D+01 3.39527D+01 D+ 1 8.73025D-01 7.92194D-01 1.69276D+00 3.71423D+00 1.02232D+01 3.42246D+01 ****************************************************************************** Titanium [Ar]4s(2)3d(2) Nuclear Charge = 22.0000000000 Atomic Mass = 48.0000000000 Nuclear Radius = 8.802720d-05 Speed of Light = 137.0359895000 S+ P- P+ D- D+ Number of Closed Shells 4 2 2 0 0 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 = -8.52818871100611d+02 Mass Energy = -8.52815227927709d+02 Kinetic Energy = 1.71464484951308d+03 Potential Energy = -1.71464849268598d+03 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 1.4357551308d+07 1.0000000000d+00 1.0000000000d+00 2 1.8002223443d+06 1.0000000000d+00 1.0000000000d+00 3 3.5278379004d+05 1.0000000000d+00 1.0000000000d+00 4 8.8493645033d+04 1.0000000000d+00 1.0000000000d+00 5 2.6193025087d+04 1.0000000000d+00 1.0000000000d+00 6 8.7475035570d+03 1.0000000000d+00 1.0000000000d+00 7 3.2029964640d+03 1.0000000000d+00 1.0000000000d+00 8 1.2608297737d+03 1.0000000000d+00 1.0000000000d+00 9 5.2609806880d+02 1.0000000000d+00 1.0000000000d+00 10 2.3011658668d+02 1.0000000000d+00 1.0000000000d+00 11 1.0446680348d+02 1.0000000000d+00 1.0000000000d+00 12 4.8432384890d+01 1.0000000000d+00 1.0000000000d+00 13 2.1535822654d+01 1.0000000000d+00 1.0000000000d+00 14 1.0328927220d+01 1.0000000000d+00 1.0000000000d+00 15 4.9406889384d+00 1.0000000000d+00 1.0000000000d+00 16 2.1642963141d+00 1.0000000000d+00 1.0000000000d+00 17 1.0256621350d+00 1.0000000000d+00 1.0000000000d+00 18 4.5482924696d-01 1.0000000000d+00 1.0000000000d+00 19 8.6956856929d-02 1.0000000000d+00 1.0000000000d+00 20 3.2960305392d-02 1.0000000000d+00 1.0000000000d+00 P- 1 7.7371768477d+03 1.0000000000d+00 1.0000000000d+00 2 1.3993266108d+03 1.0000000000d+00 1.0000000000d+00 3 3.9540639456d+02 1.0000000000d+00 1.0000000000d+00 4 1.3791964975d+02 1.0000000000d+00 1.0000000000d+00 5 5.4441052321d+01 1.0000000000d+00 1.0000000000d+00 6 2.3162368226d+01 1.0000000000d+00 1.0000000000d+00 7 1.0284058853d+01 1.0000000000d+00 1.0000000000d+00 8 4.6880143793d+00 1.0000000000d+00 1.0000000000d+00 9 1.9683461057d+00 1.0000000000d+00 1.0000000000d+00 10 8.2312646370d-01 1.0000000000d+00 1.0000000000d+00 11 3.2395406900d-01 1.0000000000d+00 1.0000000000d+00 P+ 1 3.5761073853d+03 1.0000000000d+00 1.0000000000d+00 2 8.3657903120d+02 1.0000000000d+00 1.0000000000d+00 3 2.6873864427d+02 1.0000000000d+00 1.0000000000d+00 4 1.0123685130d+02 1.0000000000d+00 1.0000000000d+00 5 4.2084762122d+01 1.0000000000d+00 1.0000000000d+00 6 1.8531051322d+01 1.0000000000d+00 1.0000000000d+00 7 8.4591076598d+00 1.0000000000d+00 1.0000000000d+00 8 3.9243533915d+00 1.0000000000d+00 1.0000000000d+00 9 1.7241432196d+00 1.0000000000d+00 1.0000000000d+00 10 7.3764458609d-01 1.0000000000d+00 1.0000000000d+00 11 2.9522543840d-01 1.0000000000d+00 1.0000000000d+00 D- 1 1.3654175344d+02 1.0000000000d+00 1.0000000000d+00 2 4.0128006115d+01 1.0000000000d+00 1.0000000000d+00 3 1.5029714528d+01 1.0000000000d+00 1.0000000000d+00 4 6.1905374404d+00 1.0000000000d+00 1.0000000000d+00 5 2.7250648713d+00 1.0000000000d+00 1.0000000000d+00 6 1.2187342009d+00 1.0000000000d+00 1.0000000000d+00 7 5.3663882362d-01 1.0000000000d+00 1.0000000000d+00 8 2.2769268001d-01 1.0000000000d+00 1.0000000000d+00 9 8.9132216211d-02 1.0000000000d+00 1.0000000000d+00 D+ 1 1.3114261396d+02 1.0000000000d+00 1.0000000000d+00 2 3.8994829049d+01 1.0000000000d+00 1.0000000000d+00 3 1.4683141686d+01 1.0000000000d+00 1.0000000000d+00 4 6.0706339080d+00 1.0000000000d+00 1.0000000000d+00 5 2.6797391084d+00 1.0000000000d+00 1.0000000000d+00 6 1.2005820437d+00 1.0000000000d+00 1.0000000000d+00 7 5.2944285193d-01 1.0000000000d+00 1.0000000000d+00 8 2.2497365233d-01 1.0000000000d+00 1.0000000000d+00 9 8.8264665577d-02 1.0000000000d+00 1.0000000000d+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ -1.8448256d+02 -2.1667079d+01 -2.9144684d+00 -2.2352394d-01 ------------ ------------ ------------ ------------ *** Large Component *** 1 7.0671547d-06 -2.1132650d-06 -7.5661731d-07 -1.7719672d-07 2 3.4117830d-05 -1.0217536d-05 -3.6581045d-06 -8.5619330d-07 3 1.4500893d-04 -4.3498523d-05 -1.5581705d-05 -3.6511634d-06 4 5.6729559d-04 -1.7039005d-04 -6.1011409d-05 -1.4271763d-05 5 2.0431253d-03 -6.1507281d-04 -2.2046027d-04 -5.1697053d-05 6 6.7524685d-03 -2.0408593d-03 -7.3110404d-04 -1.7090626d-04 7 2.0430934d-02 -6.2420357d-03 -2.2415703d-03 -5.2618306d-04 8 5.5929336d-02 -1.7500795d-02 -6.2916868d-03 -1.4700753d-03 9 1.3384089d-01 -4.4269169d-02 -1.6045601d-02 -3.7753751d-03 10 2.6074485d-01 -9.6831303d-02 -3.5474485d-02 -8.2941054d-03 11 3.5682970d-01 -1.6888037d-01 -6.3936940d-02 -1.5175433d-02 12 2.5766341d-01 -1.7423457d-01 -6.8834466d-02 -1.6085623d-02 13 5.5524997d-02 7.8759667d-02 3.3708068d-02 7.4299074d-03 14 -1.9608361d-03 5.2191716d-01 2.9561018d-01 7.5195406d-02 15 2.0282099d-03 4.7894469d-01 4.3335715d-01 1.1124466d-01 16 -9.2162044d-04 8.1270195d-02 -1.2483754d-01 -3.5486493d-02 17 3.8985077d-04 -2.5705109d-03 -7.2646469d-01 -2.5951722d-01 18 -1.4095921d-04 1.9332250d-03 -3.9922645d-01 -2.6641145d-01 19 2.7791790d-05 -2.1692069d-04 -1.0332218d-02 6.3460645d-01 20 -1.1642168d-05 9.1188540d-05 2.8481800d-03 5.3148526d-01 *** Small Component *** 21 3.3076416d-05 -9.8774517d-06 -3.5362866d-06 -8.2844305d-07 22 1.2259441d-04 -3.6606616d-05 -1.3100402d-05 -3.0650510d-06 23 3.4164525d-04 -1.0205118d-04 -3.6542227d-05 -8.5646782d-06 24 8.2878517d-04 -2.4763173d-04 -8.8612362d-05 -2.0722026d-05 25 1.8206469d-03 -5.4498042d-04 -1.9522446d-04 -4.5783189d-05 26 3.7027757d-03 -1.1125250d-03 -3.9827197d-04 -9.3083372d-05 27 7.0222806d-03 -2.1329509d-03 -7.6549062d-04 -1.7969011d-04 28 1.2306434d-02 -3.8292751d-03 -1.3758024d-03 -3.2141894d-04 29 1.9243736d-02 -6.3319167d-03 -2.2937757d-03 -5.3968390d-04 30 2.4956069d-02 -9.2233265d-03 -3.3773114d-03 -7.8956578d-04 31 2.3093918d-02 -1.0881798d-02 -4.1180250d-03 -9.7737029d-04 32 1.1374873d-02 -7.6644959d-03 -3.0274164d-03 -7.0745724d-04 33 1.6355068d-03 2.3013719d-03 9.8370379d-04 2.1670983d-04 34 -4.0027500d-05 1.0600254d-02 6.0007384d-03 1.5263387d-03 35 2.8581546d-05 6.7306122d-03 6.0874293d-03 1.5626440d-03 36 -8.5907728d-06 7.5602600d-04 -1.1600794d-03 -3.2972250d-04 37 2.4983873d-06 -1.6485625d-05 -4.6497277d-03 -1.6609392d-03 38 -6.0045161d-07 8.2493500d-06 -1.7016174d-03 -1.1354679d-03 39 5.1375410d-08 -4.0576218d-07 -1.9259169d-05 1.1826338d-03 40 -1.3123850d-08 1.0525132d-07 3.2693557d-06 6.0979740d-04 2P- 3P- -1.7975917d+01 -1.8224498d+00 ------------ ------------ *** Large Component *** 1 2.8827573d-04 -9.9327793d-05 2 2.0075883d-03 -6.8912207d-04 3 1.1367709d-02 -3.9587625d-03 4 4.8433496d-02 -1.6961504d-02 5 1.5074049d-01 -5.5149237d-02 6 3.1986334d-01 -1.2027763d-01 7 4.0971876d-01 -1.7023688d-01 8 2.2755526d-01 -2.0290770d-02 9 2.9166049d-02 3.9555374d-01 10 -5.9292727d-04 5.4431916d-01 11 3.7479343d-04 1.9050436d-01 *** Small Component *** 12 9.7728488d-05 -3.3767041d-05 13 5.0761005d-04 -1.7412494d-04 14 1.7393722d-03 -6.0590156d-04 15 4.5460873d-03 -1.5919011d-03 16 9.0002617d-03 -3.2932124d-03 17 1.2514802d-02 -4.7065375d-03 18 1.0697947d-02 -4.4466800d-03 19 4.0086363d-03 -3.5654498d-04 20 3.2558525d-04 4.5283834d-03 21 -7.0706084d-06 4.0294450d-03 22 -1.8293466d-06 8.8502966d-04 2P+ 3P+ -1.7759036d+01 -1.7964441d+00 ------------ ------------ *** Large Component *** 1 3.8607723d-04 -1.3319283d-04 2 3.2944220d-03 -1.1345493d-03 3 1.7625098d-02 -6.1493454d-03 4 6.7875286d-02 -2.4024097d-02 5 1.8802574d-01 -6.9407172d-02 6 3.5192105d-01 -1.3484513d-01 7 3.8442968d-01 -1.5966476d-01 8 1.6719980d-01 4.2176253d-02 9 1.5459401d-02 4.3242517d-01 10 5.4716884d-04 5.0819355d-01 11 2.0318009d-05 1.5631219d-01 *** Small Component *** 12 1.7855048d-04 -6.1567183d-05 13 7.6098931d-04 -2.6190905d-04 14 2.3347406d-03 -8.1416774d-04 15 5.5493792d-03 -1.9631900d-03 16 9.9369541d-03 -3.6665859d-03 17 1.2355295d-02 -4.7324839d-03 18 9.1235811d-03 -3.7882228d-03 19 2.7034385d-03 6.8101259d-04 20 1.6565857d-04 4.6323345d-03 21 3.8452585d-06 3.5610799d-03 22 8.6892062d-08 6.9295929d-04 3D- -3.9761596d-01 ------------ *** Large Component *** 1 9.2411100d-04 2 7.6131315d-03 3 3.3135303d-02 4 1.0030200d-01 5 2.1577027d-01 6 3.1912966d-01 7 3.4611992d-01 8 2.5360233d-01 9 8.6770147d-02 *** Small Component *** 10 1.0132983d-04 11 4.6224850d-04 12 1.2367670d-03 13 2.4066533d-03 14 3.4368460d-03 15 3.4003294d-03 16 2.4473800d-03 17 1.1681053d-03 18 2.5003251d-04 3D+ -3.9624130d-01 ------------ *** Large Component *** 1 9.5603179d-04 2 7.8452840d-03 3 3.3857938d-02 4 1.0178495d-01 5 2.1698995d-01 6 3.1917806d-01 7 3.4514778d-01 8 2.5185742d-01 9 8.5745137d-02 *** Small Component *** 10 1.0497760d-04 11 4.7186600d-04 12 1.2512957d-03 13 2.4201297d-03 14 3.4286331d-03 15 3.3759516d-03 16 2.4243496d-03 17 1.1532041d-03 18 2.4591792d-04 * Radial Moments Sym Orb S+ 1 9.70397d+02 2.18101d+01 6.95297d-02 6.50198d-03 7.66122d-04 1.09250d-04 2 8.86043d+01 4.59366d+00 3.22245d-01 1.22739d-01 5.35326d-02 2.64771d-02 3 1.18700d+01 1.38517d+00 1.00559d+00 1.16360d+00 1.50935d+00 2.18193d+00 4 7.23942d-01 3.40207d-01 3.73981d+00 1.61540d+01 7.92773d+01 4.37820d+02 P- 1 2.82994d+01 4.49895d+00 2.86853d-01 1.01378d-01 4.27765d-02 2.10681d-02 2 3.51484d+00 1.25301d+00 1.08515d+00 1.38356d+00 2.01718d+00 3.33644d+00 P+ 1 2.72084d+01 4.44343d+00 2.89447d-01 1.03083d-01 4.38033d-02 2.17184d-02 2 3.38880d+00 1.24181d+00 1.09295d+00 1.40363d+00 2.06216d+00 3.43980d+00 D- 1 1.10111d+00 8.92644d-01 1.49647d+00 2.90048d+00 7.06375d+00 2.09866d+01 D+ 1 1.09463d+00 8.90188d-01 1.50050d+00 2.91605d+00 7.12043d+00 2.12107d+01 ****************************************************************************** Vanadium [Ar]4s(2)3d(3) Nuclear Charge = 23.0000000000 Atomic Mass = 51.0000000000 Nuclear Radius = 8.954030d-05 Speed of Light = 137.0359895000 S+ P- P+ D- D+ Number of Closed Shells 4 2 2 0 0 Open Shells 0 0 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.03333333 0.0 0.0 0.0 3.0 0.0 2 0.30000000 0.0 0.0 0.0 2.0 1.0 3 0.50000000 0.0 0.0 0.0 1.0 2.0 4 0.16666667 0.0 0.0 0.0 0.0 3.0 * Energies Total Energy = -9.48187577254050d+02 Mass Energy = -9.48183009185103d+02 Kinetic Energy = 1.90728809942692d+03 Potential Energy = -1.90729266749587d+03 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 1.5932779330d+07 1.0000000000d+00 1.0000000000d+00 2 2.0157599105d+06 1.0000000000d+00 1.0000000000d+00 3 3.9595032160d+05 1.0000000000d+00 1.0000000000d+00 4 9.9257404627d+04 1.0000000000d+00 1.0000000000d+00 5 2.9342729802d+04 1.0000000000d+00 1.0000000000d+00 6 9.7806422433d+03 1.0000000000d+00 1.0000000000d+00 7 3.5754872960d+03 1.0000000000d+00 1.0000000000d+00 8 1.4052894257d+03 1.0000000000d+00 1.0000000000d+00 9 5.8555837672d+02 1.0000000000d+00 1.0000000000d+00 10 2.5583194370d+02 1.0000000000d+00 1.0000000000d+00 11 1.1602222246d+02 1.0000000000d+00 1.0000000000d+00 12 5.3773120607d+01 1.0000000000d+00 1.0000000000d+00 13 2.4003331226d+01 1.0000000000d+00 1.0000000000d+00 14 1.1527989273d+01 1.0000000000d+00 1.0000000000d+00 15 5.5231813459d+00 1.0000000000d+00 1.0000000000d+00 16 2.4260504087d+00 1.0000000000d+00 1.0000000000d+00 17 1.1483060641d+00 1.0000000000d+00 1.0000000000d+00 18 5.0795556990d-01 1.0000000000d+00 1.0000000000d+00 19 9.5655401094d-02 1.0000000000d+00 1.0000000000d+00 20 3.5643117955d-02 1.0000000000d+00 1.0000000000d+00 P- 1 9.1094538345d+03 1.0000000000d+00 1.0000000000d+00 2 1.6211635739d+03 1.0000000000d+00 1.0000000000d+00 3 4.5326504411d+02 1.0000000000d+00 1.0000000000d+00 4 1.5714850717d+02 1.0000000000d+00 1.0000000000d+00 5 6.1812710768d+01 1.0000000000d+00 1.0000000000d+00 6 2.6257734737d+01 1.0000000000d+00 1.0000000000d+00 7 1.1659010288d+01 1.0000000000d+00 1.0000000000d+00 8 5.3194181909d+00 1.0000000000d+00 1.0000000000d+00 9 2.2406165610d+00 1.0000000000d+00 1.0000000000d+00 10 9.3757251275d-01 1.0000000000d+00 1.0000000000d+00 11 3.6826748773d-01 1.0000000000d+00 1.0000000000d+00 P+ 1 3.9921572952d+03 1.0000000000d+00 1.0000000000d+00 2 9.3258932299d+02 1.0000000000d+00 1.0000000000d+00 3 2.9936470940d+02 1.0000000000d+00 1.0000000000d+00 4 1.1277179628d+02 1.0000000000d+00 1.0000000000d+00 5 4.6902735569d+01 1.0000000000d+00 1.0000000000d+00 6 2.0679018325d+01 1.0000000000d+00 1.0000000000d+00 7 9.4594058901d+00 1.0000000000d+00 1.0000000000d+00 8 4.3963390149d+00 1.0000000000d+00 1.0000000000d+00 9 1.9412905685d+00 1.0000000000d+00 1.0000000000d+00 10 8.3226325104d-01 1.0000000000d+00 1.0000000000d+00 11 3.3301254065d-01 1.0000000000d+00 1.0000000000d+00 D- 1 1.5846976399d+02 1.0000000000d+00 1.0000000000d+00 2 4.6529081490d+01 1.0000000000d+00 1.0000000000d+00 3 1.7470624864d+01 1.0000000000d+00 1.0000000000d+00 4 7.2323590984d+00 1.0000000000d+00 1.0000000000d+00 5 3.1976160735d+00 1.0000000000d+00 1.0000000000d+00 6 1.4357779712d+00 1.0000000000d+00 1.0000000000d+00 7 6.3346598029d-01 1.0000000000d+00 1.0000000000d+00 8 2.6856493207d-01 1.0000000000d+00 1.0000000000d+00 9 1.0461416586d-01 1.0000000000d+00 1.0000000000d+00 D+ 1 1.5148597414d+02 1.0000000000d+00 1.0000000000d+00 2 4.5102600570d+01 1.0000000000d+00 1.0000000000d+00 3 1.7035651025d+01 1.0000000000d+00 1.0000000000d+00 4 7.0786617112d+00 1.0000000000d+00 1.0000000000d+00 5 3.1384981363d+00 1.0000000000d+00 1.0000000000d+00 6 1.4120113988d+00 1.0000000000d+00 1.0000000000d+00 7 6.2400603406d-01 1.0000000000d+00 1.0000000000d+00 8 2.6494046932d-01 1.0000000000d+00 1.0000000000d+00 9 1.0342547103d-01 1.0000000000d+00 1.0000000000d+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ -2.0297014d+02 -2.4184236d+01 -3.2407525d+00 -2.3444442d-01 ------------ ------------ ------------ ------------ *** Large Component *** 1 7.4834315d-06 -2.2570126d-06 -8.1805412d-07 -1.8806203d-07 2 3.5264548d-05 -1.0652971d-05 -3.8610945d-06 -8.8706798d-07 3 1.4681628d-04 -4.4429045d-05 -1.6111934d-05 -3.7060591d-06 4 5.6603232d-04 -1.7154202d-04 -6.2184289d-05 -1.4277989d-05 5 2.0218595d-03 -6.1416239d-04 -2.2286671d-04 -5.1303707d-05 6 6.6561533d-03 -2.0300951d-03 -7.3626083d-04 -1.6893179d-04 7 2.0102219d-02 -6.1962124d-03 -2.2528106d-03 -5.1916069d-04 8 5.5054263d-02 -1.7377308d-02 -6.3248294d-03 -1.4504392d-03 9 1.3202799d-01 -4.4015629d-02 -1.6153716d-02 -3.7316962d-03 10 2.5840723d-01 -9.6631269d-02 -3.5846333d-02 -8.2252886d-03 11 3.5658008d-01 -1.6942399d-01 -6.4973712d-02 -1.5144749d-02 12 2.6094570d-01 -1.7703357d-01 -7.0884143d-02 -1.6252758d-02 13 5.7607575d-02 7.4423164d-02 3.2333759d-02 6.9283013d-03 14 -1.8718505d-03 5.2230629d-01 3.0182736d-01 7.5522524d-02 15 2.0154691d-03 4.8156215d-01 4.3875520d-01 1.1041804d-01 16 -9.1625265d-04 8.2354570d-02 -1.3457188d-01 -3.7341478d-02 17 3.8376503d-04 -2.4119893d-03 -7.2872029d-01 -2.5776715d-01 18 -1.3728241d-04 1.9131094d-03 -3.9274754d-01 -2.5484569d-01 19 2.6594677d-05 -2.0739948d-04 -1.0043576d-02 6.2573467d-01 20 -1.1073524d-05 8.6991099d-05 2.7586319d-03 5.3624616d-01 *** Small Component *** 21 3.3993375d-05 -1.0238393d-05 -3.7107481d-06 -8.5335667d-07 22 1.2637518d-04 -3.8060758d-05 -1.3788602d-05 -3.1665526d-06 23 3.5239189d-04 -1.0616349d-04 -3.8484093d-05 -8.8544169d-06 24 8.5530343d-04 -2.5776102d-04 -9.3373036d-05 -2.1431956d-05 25 1.8809635d-03 -5.6784211d-04 -2.0592717d-04 -4.7408990d-05 26 3.8296978d-03 -1.1605371d-03 -4.2057619d-04 -9.6477394d-05 27 7.2692242d-03 -2.2263529d-03 -8.0889985d-04 -1.8641171d-04 28 1.2761429d-02 -4.0033184d-03 -1.4560766d-03 -3.3386400d-04 29 2.0008103d-02 -6.6321388d-03 -2.4324930d-03 -5.6191240d-04 30 2.6071017d-02 -9.6977961d-03 -3.5954774d-03 -8.2493845d-04 31 2.4324019d-02 -1.1501303d-02 -4.4086258d-03 -1.0275583d-03 32 1.2142502d-02 -8.2056130d-03 -3.2847953d-03 -7.5314955d-04 33 1.7922076d-03 2.2942703d-03 9.9526618d-04 2.1310875d-04 34 -4.0391183d-05 1.1206894d-02 6.4723434d-03 1.6193882d-03 35 3.0041762d-05 7.1555733d-03 6.5164870d-03 1.6399230d-03 36 -9.0460333d-06 8.1116743d-04 -1.3239735d-03 -3.6732685d-04 37 2.6032462d-06 -1.6370250d-05 -4.9351788d-03 -1.7455848d-03 38 -6.1815651d-07 8.6273287d-06 -1.7690805d-03 -1.1478587d-03 39 5.1557107d-08 -4.0689698d-07 -1.9635587d-05 1.2230345d-03 40 -1.2971342d-08 1.0441056d-07 3.2930565d-06 6.3980980d-04 2P- 3P- -2.0262660d+01 -2.0598189d+00 ------------ ------------ *** Large Component *** 1 2.8677730d-04 1.0058587d-04 2 1.9337811d-03 6.7595185d-04 3 1.0922939d-02 3.8725753d-03 4 4.6887912d-02 1.6719519d-02 5 1.4762054d-01 5.4991307d-02 6 3.1751516d-01 1.2179130d-01 7 4.1141282d-01 1.7397032d-01 8 2.3110170d-01 2.1451696d-02 9 3.0282854d-02 -3.9849550d-01 10 -4.8599224d-04 -5.4302020d-01 11 4.1968350d-04 -1.8980536d-01 *** Small Component *** 12 9.7784208d-05 3.4399548d-05 13 5.1283789d-04 1.7913326d-04 14 1.7751276d-03 6.2954926d-04 15 4.6844719d-03 1.6702407d-03 16 9.3816122d-03 3.4952992d-03 17 1.3220933d-02 5.0719719d-03 18 1.1435109d-02 4.8375331d-03 19 4.3354295d-03 4.0140155d-04 20 3.5999579d-04 -4.8674330d-03 21 -7.0692708d-06 -4.2902401d-03 22 -2.1859938d-06 -9.4020174d-04 2P+ 3P+ -1.9996385d+01 -2.0270399d+00 ------------ ------------ *** Large Component *** 1 3.8111490d-04 1.3384793d-04 2 3.2514737d-03 1.1404406d-03 3 1.7433162d-02 6.1929417d-03 4 6.7362343d-02 2.4294264d-02 5 1.8748230d-01 7.0530061d-02 6 3.5246374d-01 1.3798998d-01 7 3.8471226d-01 1.6217297d-01 8 1.6632266d-01 -4.7190724d-02 9 1.5397984d-02 -4.3774204d-01 10 6.9003000d-04 -5.0318659d-01 11 4.1620474d-05 -1.5325925d-01 *** Small Component *** 12 1.8519974d-04 6.5004772d-05 13 7.9117397d-04 2.7730582d-04 14 2.4347348d-03 8.6441091d-04 15 5.8099664d-03 2.0941830d-03 16 1.0458074d-02 3.9324518d-03 17 1.3071236d-02 5.1153540d-03 18 9.6552561d-03 4.0688447d-03 19 2.8465326d-03 -8.0646950d-04 20 1.7508933d-04 -4.9758193d-03 21 5.1489527d-06 -3.7453284d-03 22 1.9235933d-07 -7.2160113d-04 3D- -4.5238506d-01 ------------ *** Large Component *** 1 9.1954570d-04 2 7.6614225d-03 3 3.3879170d-02 4 1.0304621d-01 5 2.2076883d-01 6 3.2265356d-01 7 3.4303562d-01 8 2.4681494d-01 9 8.3554743d-02 *** Small Component *** 10 1.0814623d-04 11 5.0032794d-04 12 1.3627486d-03 13 2.6720090d-03 14 3.8088730d-03 15 3.7313287d-03 16 2.6352662d-03 17 1.2346481d-03 18 2.6082988d-04 3D+ -4.5022315d-01 ------------ *** Large Component *** 1 9.5330234d-04 2 7.9084517d-03 3 3.4683570d-02 4 1.0475045d-01 5 2.2214034d-01 6 3.2254086d-01 7 3.4187307d-01 8 2.4502504d-01 9 8.2542996d-02 *** Small Component *** 10 1.1239274d-04 11 5.1137245d-04 12 1.3804638d-03 13 2.6893247d-03 14 3.7985291d-03 15 3.6997198d-03 16 2.6069907d-03 17 1.2175042d-03 18 2.5626051d-04 * Radial Moments Sym Orb S+ 1 1.06593d+03 2.28471d+01 6.63865d-02 5.92727d-03 6.66740d-04 9.07476d-05 2 9.88176d+01 4.84731d+00 3.05824d-01 1.10518d-01 4.57086d-02 2.14277d-02 3 1.35411d+01 1.47500d+00 9.47367d-01 1.03315d+00 1.26313d+00 1.72142d+00 4 7.96707d-01 3.56207d-01 3.57721d+00 1.48150d+01 6.98714d+01 3.71504d+02 P- 1 3.16235d+01 4.75547d+00 2.71171d-01 9.05297d-02 3.60640d-02 1.67637d-02 2 4.03786d+00 1.34202d+00 1.01552d+00 1.21233d+00 1.65515d+00 2.56405d+00 P+ 1 3.02858d+01 4.69117d+00 2.73852d-01 9.21939d-02 3.70098d-02 1.73288d-02 2 3.87770d+00 1.32874d+00 1.02356d+00 1.23170d+00 1.69578d+00 2.65149d+00 D- 1 1.32811d+00 9.82158d-01 1.35820d+00 2.39104d+00 5.30099d+00 1.43800d+01 D+ 1 1.31903d+00 9.78994d-01 1.36258d+00 2.40667d+00 5.35348d+00 1.45715d+01 ****************************************************************************** Chromium [Ar]4s(1)3d(5) Nuclear Charge = 24.0000000000 Atomic Mass = 52.0000000000 Nuclear Radius = 9.003144d-05 Speed of Light = 137.0359895000 S+ P- P+ D- D+ Number of Closed Shells 3 2 2 0 0 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 = -1.04959473456483d+03 Mass Energy = -1.04958896779950d+03 Kinetic Energy = 2.11228516240432d+03 Potential Energy = -2.11229092916965d+03 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 1.6570374250d+07 1.0000000000d+00 1.0000000000d+00 2 2.1086620787d+06 1.0000000000d+00 1.0000000000d+00 3 4.1503665691d+05 1.0000000000d+00 1.0000000000d+00 4 1.0392881924d+05 1.0000000000d+00 1.0000000000d+00 5 3.0667954440d+04 1.0000000000d+00 1.0000000000d+00 6 1.0206820932d+04 1.0000000000d+00 1.0000000000d+00 7 3.7262692276d+03 1.0000000000d+00 1.0000000000d+00 8 1.4637875967d+03 1.0000000000d+00 1.0000000000d+00 9 6.1029868909d+02 1.0000000000d+00 1.0000000000d+00 10 2.6699074627d+02 1.0000000000d+00 1.0000000000d+00 11 1.2129869604d+02 1.0000000000d+00 1.0000000000d+00 12 5.6259935684d+01 1.0000000000d+00 1.0000000000d+00 13 2.4752306618d+01 1.0000000000d+00 1.0000000000d+00 14 1.1989173930d+01 1.0000000000d+00 1.0000000000d+00 15 5.7623833730d+00 1.0000000000d+00 1.0000000000d+00 16 2.4579671334d+00 1.0000000000d+00 1.0000000000d+00 17 1.1549535774d+00 1.0000000000d+00 1.0000000000d+00 18 5.0267365635d-01 1.0000000000d+00 1.0000000000d+00 19 8.2090225271d-02 1.0000000000d+00 1.0000000000d+00 20 3.0935856125d-02 1.0000000000d+00 1.0000000000d+00 P- 1 9.8142414708d+03 1.0000000000d+00 1.0000000000d+00 2 1.7358683269d+03 1.0000000000d+00 1.0000000000d+00 3 4.8213900577d+02 1.0000000000d+00 1.0000000000d+00 4 1.6679708193d+02 1.0000000000d+00 1.0000000000d+00 5 6.5605367458d+01 1.0000000000d+00 1.0000000000d+00 6 2.7889821215d+01 1.0000000000d+00 1.0000000000d+00 7 1.2414381314d+01 1.0000000000d+00 1.0000000000d+00 8 5.6783943074d+00 1.0000000000d+00 1.0000000000d+00 9 2.4118162772d+00 1.0000000000d+00 1.0000000000d+00 10 1.0036975695d+00 1.0000000000d+00 1.0000000000d+00 11 3.8824580309d-01 1.0000000000d+00 1.0000000000d+00 P+ 1 4.3231177392d+03 1.0000000000d+00 1.0000000000d+00 2 1.0090701815d+03 1.0000000000d+00 1.0000000000d+00 3 3.2374079248d+02 1.0000000000d+00 1.0000000000d+00 4 1.2192296871d+02 1.0000000000d+00 1.0000000000d+00 5 5.0706436911d+01 1.0000000000d+00 1.0000000000d+00 6 2.2359315517d+01 1.0000000000d+00 1.0000000000d+00 7 1.0232524372d+01 1.0000000000d+00 1.0000000000d+00 8 4.7452998127d+00 1.0000000000d+00 1.0000000000d+00 9 2.1013651372d+00 1.0000000000d+00 1.0000000000d+00 10 8.9439016516d-01 1.0000000000d+00 1.0000000000d+00 11 3.5256530069d-01 1.0000000000d+00 1.0000000000d+00 D- 1 1.5269214158d+02 1.0000000000d+00 1.0000000000d+00 2 4.4850221468d+01 1.0000000000d+00 1.0000000000d+00 3 1.6738642315d+01 1.0000000000d+00 1.0000000000d+00 4 6.8971624107d+00 1.0000000000d+00 1.0000000000d+00 5 3.0182805371d+00 1.0000000000d+00 1.0000000000d+00 6 1.3241864602d+00 1.0000000000d+00 1.0000000000d+00 7 5.6273714599d-01 1.0000000000d+00 1.0000000000d+00 8 2.2655965545d-01 1.0000000000d+00 1.0000000000d+00 9 8.3477709801d-02 1.0000000000d+00 1.0000000000d+00 D+ 1 1.4631858574d+02 1.0000000000d+00 1.0000000000d+00 2 4.3554038102d+01 1.0000000000d+00 1.0000000000d+00 3 1.6347410394d+01 1.0000000000d+00 1.0000000000d+00 4 6.7612318315d+00 1.0000000000d+00 1.0000000000d+00 5 2.9654776653d+00 1.0000000000d+00 1.0000000000d+00 6 1.3025758601d+00 1.0000000000d+00 1.0000000000d+00 7 5.5395891046d-01 1.0000000000d+00 1.0000000000d+00 8 2.2311797500d-01 1.0000000000d+00 1.0000000000d+00 9 8.2301051893d-02 1.0000000000d+00 1.0000000000d+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ -2.2218076d+02 -2.6625842d+01 -3.3896811d+00 -2.1076669d-01 ------------ ------------ ------------ ------------ *** Large Component *** 1 8.3670068d-06 -2.5436569d-06 -9.2399416d-07 -1.8133231d-07 2 3.8738171d-05 -1.1796105d-05 -4.2843147d-06 -8.4045360d-07 3 1.5903100d-04 -4.8525054d-05 -1.7639107d-05 -3.4629797d-06 4 6.0792770d-04 -1.8575834d-04 -6.7470333d-05 -1.3230707d-05 5 2.1595513d-03 -6.6171214d-04 -2.4074454d-04 -4.7289271d-05 6 7.0851932d-03 -2.1794797d-03 -7.9188723d-04 -1.5521861d-04 7 2.1335186d-02 -6.6396259d-03 -2.4211073d-03 -4.7595862d-04 8 5.8119013d-02 -1.8531518d-02 -6.7572892d-03 -1.3242474d-03 9 1.3809455d-01 -4.6666724d-02 -1.7192934d-02 -3.3868272d-03 10 2.6615835d-01 -1.0129759d-01 -3.7674795d-02 -7.3921387d-03 11 3.5723549d-01 -1.7464823d-01 -6.7473449d-02 -1.3397205d-02 12 2.4956532d-01 -1.7188218d-01 -6.9021917d-02 -1.3572293d-02 13 5.0079582d-02 1.0791180d-01 4.7466838d-02 9.1436084d-03 14 -2.6191395d-03 5.4668664d-01 3.3189588d-01 7.0495695d-02 15 1.9708403d-03 4.4853741d-01 4.1403186d-01 8.9284819d-02 16 -8.7833927d-04 6.4862006d-02 -2.3122908d-01 -5.8191547d-02 17 3.7017505d-04 -2.8568104d-03 -7.2314709d-01 -2.1557096d-01 18 -1.2511235d-04 1.7377247d-03 -3.2424152d-01 -1.9529894d-01 19 2.3345225d-05 -1.8644035d-04 -6.8912434d-03 5.9732229d-01 20 -1.0297627d-05 8.0661527d-05 1.7787491d-03 5.3376341d-01 *** Small Component *** 21 3.6776210d-05 -1.1164927d-05 -4.0558754d-06 -7.9613886d-07 22 1.3656499d-04 -4.1450942d-05 -1.5046262d-05 -2.9507492d-06 23 3.8071359d-04 -1.1561940d-04 -4.2013255d-05 -8.2495183d-06 24 9.2535619d-04 -2.8104465d-04 -1.0199504d-04 -1.9995683d-05 25 2.0357933d-03 -6.1964410d-04 -2.2529213d-04 -4.4255683d-05 26 4.1445841d-03 -1.2660031d-03 -4.5958666d-04 -9.0066874d-05 27 7.8572613d-03 -2.4282963d-03 -8.8481650d-04 -1.7393838d-04 28 1.3735228d-02 -4.3502909d-03 -1.5850360d-03 -3.1058252d-04 29 2.1359088d-02 -7.1729894d-03 -2.6408997d-03 -5.2020087d-04 30 2.7436307d-02 -1.0382013d-02 -3.8588885d-03 -7.5708050d-04 31 2.4925714d-02 -1.2121819d-02 -4.6807095d-03 -9.2932807d-04 32 1.1883845d-02 -8.1509077d-03 -3.2724510d-03 -6.4348078d-04 33 1.5828853d-03 3.3813891d-03 1.4853190d-03 2.8602276d-04 34 -5.7658205d-05 1.1963412d-02 7.2583422d-03 1.5415859d-03 35 3.0024938d-05 6.8080995d-03 6.2813437d-03 1.3545397d-03 36 -8.7339606d-06 6.4313435d-04 -2.2903345d-03 -5.7633813d-04 37 2.5202786d-06 -1.9455084d-05 -4.9116712d-03 -1.4640750d-03 38 -5.6083266d-07 7.8007891d-06 -1.4528901d-03 -8.7506613d-04 39 4.1949298d-08 -3.3979318d-07 -1.2482478d-05 1.0815540d-03 40 -1.1247130d-08 9.0643352d-08 1.9790652d-06 5.9330564d-04 2P- 3P- -2.2476011d+01 -2.1348378d+00 ------------ ------------ *** Large Component *** 1 3.1282605d-04 1.1022335d-04 2 2.0748331d-03 7.2928240d-04 3 1.1671541d-02 4.1579923d-03 4 4.9786196d-02 1.7874995d-02 5 1.5517543d-01 5.8213240d-02 6 3.2781946d-01 1.2709440d-01 7 4.0968066d-01 1.7420006d-01 8 2.1459280d-01 1.4735328d-03 9 2.5631356d-02 -4.1521740d-01 10 5.0251017d-05 -5.2725955d-01 11 3.9208018d-04 -1.8327270d-01 *** Small Component *** 12 1.0690719d-04 3.7773524d-05 13 5.6237305d-04 1.9754502d-04 14 1.9485593d-03 6.9439083d-04 15 5.1174079d-03 1.8371583d-03 16 1.0154123d-02 3.8098357d-03 17 1.4064332d-02 5.4536124d-03 18 1.1747669d-02 4.9977498d-03 19 4.1570765d-03 2.6312394d-05 20 3.1360389d-04 -5.2619208d-03 21 -3.4285930d-06 -4.3101812d-03 22 -2.7921516d-06 -9.3218696d-04 2P+ 3P+ -2.2152042d+01 -2.0945642d+00 ------------ ------------ *** Large Component *** 1 3.9315928d-04 1.3865662d-04 2 3.3476306d-03 1.1802094d-03 3 1.7944356d-02 6.4037346d-03 4 6.9294790d-02 2.5146651d-02 5 1.9229848d-01 7.2788985d-02 6 3.5855810d-01 1.4178474d-01 7 3.8194392d-01 1.6039969d-01 8 1.5655196d-01 -6.4470420d-02 9 1.3221325d-02 -4.4693867d-01 10 9.7075653d-04 -4.8864712d-01 11 8.6836851d-05 -1.5110457d-01 *** Small Component *** 12 1.9784361d-04 6.9727469d-05 13 8.4561896d-04 2.9789238d-04 14 2.6037899d-03 9.2859680d-04 15 6.2120171d-03 2.2528845d-03 16 1.1151665d-02 4.2189417d-03 17 1.3826665d-02 5.4650427d-03 18 9.9702144d-03 4.1856561d-03 19 2.7837825d-03 -1.1448539d-03 20 1.5641699d-04 -5.2856912d-03 21 7.5045530d-06 -3.7704258d-03 22 4.1706061d-07 -7.3204496d-04 3D- -3.1779763d-01 ------------ *** Large Component *** 1 1.1986419d-03 2 9.7351952d-03 3 4.1756524d-02 4 1.2226298d-01 5 2.4110365d-01 6 3.2394421d-01 7 3.2623328d-01 8 2.4332116d-01 9 9.5981335d-02 *** Small Component *** 10 1.3853945d-04 11 6.2441353d-04 12 1.6442888d-03 13 3.0961517d-03 14 4.0415035d-03 15 3.5977562d-03 16 2.3621352d-03 17 1.1179417d-03 18 2.6766199d-04 3D+ -3.1477813d-01 ------------ *** Large Component *** 1 1.2351328d-03 2 9.9917154d-03 3 4.2545849d-02 4 1.2364966d-01 5 2.4170350d-01 6 3.2332133d-01 7 3.2539273d-01 8 2.4269904d-01 9 9.5656268d-02 *** Small Component *** 10 1.4311730d-04 11 6.3491932d-04 12 1.6588970d-03 13 3.1026621d-03 14 4.0175909d-03 15 3.5620867d-03 16 2.3379068d-03 17 1.1066747d-03 18 2.6491257d-04 * Radial Moments Sym Orb S+ 1 1.16657d+03 2.38885d+01 6.35059d-02 5.42402d-03 5.83596d-04 7.59789d-05 2 1.09664d+02 5.10197d+00 2.90975d-01 1.00028d-01 3.93382d-02 1.75310d-02 3 1.50796d+01 1.55200d+00 9.03143d-01 9.41130d-01 1.10254d+00 1.44440d+00 4 6.61160d-01 3.34125d-01 3.79285d+00 1.67512d+01 8.46764d+01 4.83930d+02 P- 1 3.51582d+01 5.01317d+00 2.57090d-01 8.13289d-02 3.06898d-02 1.35124d-02 2 4.51349d+00 1.41625d+00 9.65679d-01 1.10005d+00 1.43871d+00 2.14398d+00 P+ 1 3.35334d+01 4.93916d+00 2.59861d-01 8.29581d-02 3.15669d-02 1.40091d-02 2 4.31470d+00 1.40049d+00 9.74320d-01 1.11997d+00 1.47880d+00 2.22694d+00 D- 1 1.38509d+00 9.88089d-01 1.40647d+00 2.68100d+00 6.69153d+00 2.09998d+01 D+ 1 1.37161d+00 9.83221d-01 1.41433d+00 2.71271d+00 6.81519d+00 2.15313d+01 ****************************************************************************** Manganese [Ar]4s(2)3d(5) Nuclear Charge = 25.0000000000 Atomic Mass = 55.0000000000 Nuclear Radius = 9.146811d-05 Speed of Light = 137.0359895000 S+ P- P+ D- D+ Number of Closed Shells 4 2 2 0 0 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 = -1.15732052706219d+03 Mass Energy = -1.15731337064584d+03 Kinetic Energy = 2.33027584710738d+03 Potential Energy = -2.33028300352374d+03 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 1.8364098219d+07 1.0000000000d+00 1.0000000000d+00 2 2.3686388840d+06 1.0000000000d+00 1.0000000000d+00 3 4.6754509536d+05 1.0000000000d+00 1.0000000000d+00 4 1.1685277459d+05 1.0000000000d+00 1.0000000000d+00 5 3.4425981999d+04 1.0000000000d+00 1.0000000000d+00 6 1.1454337917d+04 1.0000000000d+00 1.0000000000d+00 7 4.1795997723d+03 1.0000000000d+00 1.0000000000d+00 8 1.6411117729d+03 1.0000000000d+00 1.0000000000d+00 9 6.8416814773d+02 1.0000000000d+00 1.0000000000d+00 10 2.9943264273d+02 1.0000000000d+00 1.0000000000d+00 11 1.3620224669d+02 1.0000000000d+00 1.0000000000d+00 12 6.3358369864d+01 1.0000000000d+00 1.0000000000d+00 13 2.8355507249d+01 1.0000000000d+00 1.0000000000d+00 14 1.3754051632d+01 1.0000000000d+00 1.0000000000d+00 15 6.6412162316d+00 1.0000000000d+00 1.0000000000d+00 16 2.9315065332d+00 1.0000000000d+00 1.0000000000d+00 17 1.3870658943d+00 1.0000000000d+00 1.0000000000d+00 18 6.1349287625d-01 1.0000000000d+00 1.0000000000d+00 19 1.1273896527d-01 1.0000000000d+00 1.0000000000d+00 20 4.0749009280d-02 1.0000000000d+00 1.0000000000d+00 P- 1 1.1578632429d+04 1.0000000000d+00 1.0000000000d+00 2 2.0158330482d+03 1.0000000000d+00 1.0000000000d+00 3 5.5520685157d+02 1.0000000000d+00 1.0000000000d+00 4 1.9103727660d+02 1.0000000000d+00 1.0000000000d+00 5 7.4887731222d+01 1.0000000000d+00 1.0000000000d+00 6 3.1802915887d+01 1.0000000000d+00 1.0000000000d+00 7 1.4166630717d+01 1.0000000000d+00 1.0000000000d+00 8 6.4917915836d+00 1.0000000000d+00 1.0000000000d+00 9 2.7674158204d+00 1.0000000000d+00 1.0000000000d+00 10 1.1620378029d+00 1.0000000000d+00 1.0000000000d+00 11 4.5618576926d-01 1.0000000000d+00 1.0000000000d+00 P+ 1 4.8787342336d+03 1.0000000000d+00 1.0000000000d+00 2 1.1364727180d+03 1.0000000000d+00 1.0000000000d+00 3 3.6431052917d+02 1.0000000000d+00 1.0000000000d+00 4 1.3718674787d+02 1.0000000000d+00 1.0000000000d+00 5 5.7084762873d+01 1.0000000000d+00 1.0000000000d+00 6 2.5217562296d+01 1.0000000000d+00 1.0000000000d+00 7 1.1574528027d+01 1.0000000000d+00 1.0000000000d+00 8 5.3927085931d+00 1.0000000000d+00 1.0000000000d+00 9 2.3988921122d+00 1.0000000000d+00 1.0000000000d+00 10 1.0310264106d+00 1.0000000000d+00 1.0000000000d+00 11 4.1218624192d-01 1.0000000000d+00 1.0000000000d+00 D- 1 2.0577601404d+02 1.0000000000d+00 1.0000000000d+00 2 6.0228613319d+01 1.0000000000d+00 1.0000000000d+00 3 2.2664108179d+01 1.0000000000d+00 1.0000000000d+00 4 9.4418015913d+00 1.0000000000d+00 1.0000000000d+00 5 4.1960559582d+00 1.0000000000d+00 1.0000000000d+00 6 1.8907863301d+00 1.0000000000d+00 1.0000000000d+00 7 8.3387379403d-01 1.0000000000d+00 1.0000000000d+00 8 3.5166994977d-01 1.0000000000d+00 1.0000000000d+00 9 1.3543201473d-01 1.0000000000d+00 1.0000000000d+00 D+ 1 1.9539673014d+02 1.0000000000d+00 1.0000000000d+00 2 5.8162259812d+01 1.0000000000d+00 1.0000000000d+00 3 2.2067218213d+01 1.0000000000d+00 1.0000000000d+00 4 9.2411678224d+00 1.0000000000d+00 1.0000000000d+00 5 4.1203973383d+00 1.0000000000d+00 1.0000000000d+00 6 1.8598167617d+00 1.0000000000d+00 1.0000000000d+00 7 8.2102004515d-01 1.0000000000d+00 1.0000000000d+00 8 3.4654250683d-01 1.0000000000d+00 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3.2116750d-01 1.2735466d-01 7 4.1144453d-01 1.7874056d-01 8 2.2483481d-01 1.1279716d-02 9 2.8931044d-02 -4.1068663d-01 10 -4.2309030d-05 -5.3415921d-01 11 4.1083730d-04 -1.8266029d-01 *** Small Component *** 12 1.0551845d-04 3.8127121d-05 13 5.5789445d-04 2.0040627d-04 14 1.9482617d-03 7.0989228d-04 15 5.1728733d-03 1.8981853d-03 16 1.0414451d-02 3.9927438d-03 17 1.4705411d-02 5.8322865d-03 18 1.2600008d-02 5.4767049d-03 19 4.6561163d-03 2.3160010d-04 20 3.7939114d-04 -5.5750865d-03 21 -4.7980039d-06 -4.6984476d-03 22 -3.5603284d-06 -1.0071504d-03 2P+ 3P+ -2.4806060d+01 -2.5049785d+00 ------------ ------------ *** Large Component *** 1 3.7571481d-04 1.3554657d-04 2 3.2006255d-03 1.1541557d-03 3 1.7212937d-02 6.2833019d-03 4 6.6878564d-02 2.4818739d-02 5 1.8744738d-01 7.2580949d-02 6 3.5424548d-01 1.4338166d-01 7 3.8450292d-01 1.6536670d-01 8 1.6360049d-01 -5.7545658d-02 9 1.5069192d-02 -4.4611828d-01 10 9.3692787d-04 -4.9391781d-01 11 7.4558571d-05 -1.4834126d-01 *** Small Component *** 12 1.9949563d-04 7.1918833d-05 13 8.5554837d-04 3.0824630d-04 14 2.6459173d-03 9.6514313d-04 15 6.3556439d-03 2.3569288d-03 16 1.1530815d-02 4.4622056d-03 17 1.4506110d-02 5.8684454d-03 18 1.0675045d-02 4.5894004d-03 19 3.1013855d-03 -1.0891101d-03 20 1.9049375d-04 -5.6370807d-03 21 7.7787322d-06 -4.0918827d-03 22 3.8614354d-07 -7.7705832d-04 3D- -5.5110673d-01 ------------ *** Large Component *** 1 9.0911532d-04 2 7.7084541d-03 3 3.4983926d-02 4 1.0736812d-01 5 2.2813311d-01 6 3.2703376d-01 7 3.3814965d-01 8 2.3844189d-01 9 8.0494832d-02 *** Small Component *** 10 1.2070139d-04 11 5.7130933d-04 12 1.6012422d-03 13 3.1798846d-03 14 4.5079820d-03 15 4.3397367d-03 16 2.9803087d-03 17 1.3648408d-03 18 2.8588068d-04 3D+ -5.4668017d-01 ------------ *** Large Component *** 1 9.4205625d-04 2 7.9613269d-03 3 3.5748966d-02 4 1.0883423d-01 5 2.2912710d-01 6 3.2673677d-01 7 3.3715917d-01 8 2.3715039d-01 9 7.9846018d-02 *** Small Component *** 10 1.2587472d-04 11 5.8412195d-04 12 1.6188731d-03 13 3.1921596d-03 14 4.4890675d-03 15 4.3012375d-03 16 2.9491109d-03 17 1.3476849d-03 18 2.8180088d-04 * Radial Moments Sym Orb S+ 1 1.27234d+03 2.49336d+01 6.08597d-02 4.98158d-03 5.13636d-04 6.40570d-05 2 1.21147d+02 5.35737d+00 2.77485d-01 9.09518d-02 3.40899d-02 1.44721d-02 3 1.71617d+01 1.65135d+00 8.50761d-01 8.33881d-01 9.16666d-01 1.12385d+00 4 9.37174d-01 3.85451d-01 3.31371d+00 1.27691d+01 5.62708d+01 2.80461d+02 P- 1 3.88882d+01 5.27071d+00 2.44414d-01 7.34672d-02 2.63301d-02 1.10062d-02 2 5.17493d+00 1.51654d+00 9.02245d-01 9.58055d-01 1.16408d+00 1.60608d+00 P+ 1 3.69315d+01 5.18604d+00 2.47277d-01 7.50661d-02 2.71474d-02 1.14455d-02 2 4.92735d+00 1.49839d+00 9.10814d-01 9.76410d-01 1.19828d+00 1.67127d+00 D- 1 1.80839d+00 1.14801d+00 1.16222d+00 1.75664d+00 3.36132d+00 7.91548d+00 D+ 1 1.79217d+00 1.14308d+00 1.16742d+00 1.77287d+00 3.40920d+00 8.06910d+00 ****************************************************************************** Iron [Ar]4s(2)3d(6) Nuclear Charge = 26.0000000000 Atomic Mass = 56.0000000000 Nuclear Radius = 9.193537E-05 Speed of Light = 137.0359895000 S+ P- P+ D- D+ Number of Closed Shells 4 2 2 0 0 Open Shells 0 0 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.07142857 0.0 0.0 0.0 4.0 2.0 2 0.38095238 0.0 0.0 0.0 3.0 3.0 3 0.42857143 0.0 0.0 0.0 2.0 4.0 4 0.11428571 0.0 0.0 0.0 1.0 5.0 5 0.00476190 0.0 0.0 0.0 0.0 6.0 * Energies Total Energy = -1.27139041759433E+03 Mass Energy = -1.27138197783826E+03 Kinetic Energy = 2.56129530711371E+03 Potential Energy = -2.56130374686978E+03 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 2.0572131567E+07 1.0000000000E+00 1.0000000000E+00 2 2.6762793644E+06 1.0000000000E+00 1.0000000000E+00 3 5.2907437201E+05 1.0000000000E+00 1.0000000000E+00 4 1.3224030043E+05 1.0000000000E+00 1.0000000000E+00 5 3.8944756854E+04 1.0000000000E+00 1.0000000000E+00 6 1.2933024886E+04 1.0000000000E+00 1.0000000000E+00 7 4.7074261807E+03 1.0000000000E+00 1.0000000000E+00 8 1.8439169816E+03 1.0000000000E+00 1.0000000000E+00 9 7.6648693365E+02 1.0000000000E+00 1.0000000000E+00 10 3.3433926420E+02 1.0000000000E+00 1.0000000000E+00 11 1.5157764202E+02 1.0000000000E+00 1.0000000000E+00 12 7.0344915813E+01 1.0000000000E+00 1.0000000000E+00 13 3.1605476920E+01 1.0000000000E+00 1.0000000000E+00 14 1.5277157148E+01 1.0000000000E+00 1.0000000000E+00 15 7.3595425723E+00 1.0000000000E+00 1.0000000000E+00 16 3.2445559966E+00 1.0000000000E+00 1.0000000000E+00 17 1.5308059873E+00 1.0000000000E+00 1.0000000000E+00 18 6.7358124044E-01 1.0000000000E+00 1.0000000000E+00 19 1.2121639117E-01 1.0000000000E+00 1.0000000000E+00 20 4.3231519524E-02 1.0000000000E+00 1.0000000000E+00 P- 1 1.3687551843E+04 1.0000000000E+00 1.0000000000E+00 2 2.3506541192E+03 1.0000000000E+00 1.0000000000E+00 3 6.4049161637E+02 1.0000000000E+00 1.0000000000E+00 4 2.1878646699E+02 1.0000000000E+00 1.0000000000E+00 5 8.5290492477E+01 1.0000000000E+00 1.0000000000E+00 6 3.6096597480E+01 1.0000000000E+00 1.0000000000E+00 7 1.6037106930E+01 1.0000000000E+00 1.0000000000E+00 8 7.3325724055E+00 1.0000000000E+00 1.0000000000E+00 9 3.1141153467E+00 1.0000000000E+00 1.0000000000E+00 10 1.3041425994E+00 1.0000000000E+00 1.0000000000E+00 11 5.0989103310E-01 1.0000000000E+00 1.0000000000E+00 P+ 1 5.3873941185E+03 1.0000000000E+00 1.0000000000E+00 2 1.2530004567E+03 1.0000000000E+00 1.0000000000E+00 3 4.0108146152E+02 1.0000000000E+00 1.0000000000E+00 4 1.5092103467E+02 1.0000000000E+00 1.0000000000E+00 5 6.2803029720E+01 1.0000000000E+00 1.0000000000E+00 6 2.7763863372E+01 1.0000000000E+00 1.0000000000E+00 7 1.2756825308E+01 1.0000000000E+00 1.0000000000E+00 8 5.9487985302E+00 1.0000000000E+00 1.0000000000E+00 9 2.6511017858E+00 1.0000000000E+00 1.0000000000E+00 10 1.1394634195E+00 1.0000000000E+00 1.0000000000E+00 11 4.5496988705E-01 1.0000000000E+00 1.0000000000E+00 D- 1 2.2774316728E+02 1.0000000000E+00 1.0000000000E+00 2 6.6641826997E+01 1.0000000000E+00 1.0000000000E+00 3 2.5096348615E+01 1.0000000000E+00 1.0000000000E+00 4 1.0480648783E+01 1.0000000000E+00 1.0000000000E+00 5 4.6677305080E+00 1.0000000000E+00 1.0000000000E+00 6 2.1059459681E+00 1.0000000000E+00 1.0000000000E+00 7 9.2875638828E-01 1.0000000000E+00 1.0000000000E+00 8 3.9101468691E-01 1.0000000000E+00 1.0000000000E+00 9 1.5001400626E-01 1.0000000000E+00 1.0000000000E+00 D+ 1 2.1495922280E+02 1.0000000000E+00 1.0000000000E+00 2 6.4069386836E+01 1.0000000000E+00 1.0000000000E+00 3 2.4337660684E+01 1.0000000000E+00 1.0000000000E+00 4 1.0220192533E+01 1.0000000000E+00 1.0000000000E+00 5 4.5683260633E+00 1.0000000000E+00 1.0000000000E+00 6 2.0649929097E+00 1.0000000000E+00 1.0000000000E+00 7 9.1161726703E-01 1.0000000000E+00 1.0000000000E+00 8 3.8414118041E-01 1.0000000000E+00 1.0000000000E+00 9 1.4762146164E-01 1.0000000000E+00 1.0000000000E+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ -2.6383005E+02 -3.2475570E+01 -4.2694097E+00 -2.6352786E-01 ------------ ------------ ------------ ------------ *** Large Component *** 1 9.0716987E-06 -2.7967864E-06 -1.0393893E-06 -2.2556689E-07 2 4.0231319E-05 -1.2426306E-05 -4.6180725E-06 -1.0015519E-06 3 1.5886238E-04 -4.9172352E-05 -1.8285906E-05 -3.9707181E-06 4 5.8902706E-04 -1.8268294E-04 -6.7909398E-05 -1.4718713E-05 5 2.0483420E-03 -6.3692169E-04 -2.3704324E-04 -5.1518277E-05 6 6.6468993E-03 -2.0758073E-03 -7.7205451E-04 -1.6720191E-04 7 1.9937085E-02 -6.2916328E-03 -2.3464187E-03 -5.1058630E-04 8 5.4381092E-02 -1.7572528E-02 -6.5598405E-03 -1.4197270E-03 9 1.3038159E-01 -4.4469276E-02 -1.6747671E-02 -3.6540411E-03 10 2.5584827E-01 -9.7816217E-02 -3.7241889E-02 -8.0636784E-03 11 3.5531802E-01 -1.7195502E-01 -6.7789217E-02 -1.4933390E-02 12 2.6400463E-01 -1.8125991E-01 -7.4668479E-02 -1.6140159E-02 13 6.0036649E-02 7.3941353E-02 3.3475055E-02 6.7003070E-03 14 -1.8662992E-03 5.2855954E-01 3.2173097E-01 7.6374378E-02 15 1.9820582E-03 4.7877882E-01 4.4263554E-01 1.0467131E-01 16 -8.9869518E-04 8.1073201E-02 -1.7044330E-01 -4.4325541E-02 17 3.7061589E-04 -2.0939511E-03 -7.2917571E-01 -2.4808208E-01 18 -1.2823008E-04 1.8262617E-03 -3.7148299E-01 -2.2460824E-01 19 2.3694548E-05 -1.8193728E-04 -9.0381941E-03 6.0397730E-01 20 -9.7406775E-06 7.6003905E-05 2.4797731E-03 5.4727403E-01 *** Small Component *** 21 3.7557815E-05 -1.1562250E-05 -4.2968441E-06 -9.3289293E-07 22 1.4076087E-04 -4.3333315E-05 -1.6095617E-05 -3.4889725E-06 23 3.9325405E-04 -1.2109537E-04 -4.5010969E-05 -9.7773643E-06 24 9.5734184E-04 -2.9492047E-04 -1.0953342E-04 -2.3729730E-05 25 2.1058543E-03 -6.4980031E-04 -2.4163901E-04 -5.2524795E-05 26 4.2947522E-03 -1.3303739E-03 -4.9430668E-04 -1.0701730E-04 27 8.1660576E-03 -2.5560264E-03 -9.5238319E-04 -2.0724339E-04 28 1.4344791E-02 -4.5987889E-03 -1.7151182E-03 -3.7112041E-04 29 2.2542046E-02 -7.6315052E-03 -2.8717321E-03 -6.2653032E-04 30 2.9488789E-02 -1.1197112E-02 -4.2598627E-03 -9.2223022E-04 31 2.7718682E-02 -1.3330395E-02 -5.2518259E-03 -1.1568593E-03 32 1.4067230E-02 -9.6094774E-03 -3.9573237E-03 -8.5539093E-04 33 2.1463417E-03 2.6112408E-03 1.1796942E-03 2.3586493E-04 34 -4.6438817E-05 1.3055673E-02 7.9405681E-03 1.8848176E-03 35 3.4149378E-05 8.2135774E-03 7.5889471E-03 1.7945433E-03 36 -1.0273892E-05 9.2367343E-04 -1.9392016E-03 -5.0421838E-04 37 2.9061500E-06 -1.6420396E-05 -5.7018219E-03 -1.9397157E-03 38 -6.6541734E-07 9.4862151E-06 -1.9269218E-03 -1.1649854E-03 39 5.1681612E-08 -4.0211864E-07 -1.9892774E-05 1.3289071E-03 40 -1.2532514E-08 1.0058479E-07 3.2606143E-06 7.1912480E-04 2P- 3P- -2.7848496E+01 -2.8152307E+00 ------------ ------------ *** Large Component *** 1 3.0272888E-04 1.1022227E-04 2 1.8572511E-03 6.7467746E-04 3 1.0275389E-02 3.7828046E-03 4 4.4580694E-02 1.6522215E-02 5 1.4332940E-01 5.5486078E-02 6 3.1542549E-01 1.2634077E-01 7 4.1439186E-01 1.8182188E-01 8 2.3386478E-01 1.8225312E-02 9 3.1385911E-02 -4.0826713E-01 10 -9.3683770E-05 -5.3666217E-01 11 4.8894501E-04 -1.8616654E-01 *** Small Component *** 12 1.0314652E-04 3.7681065E-05 13 5.4866422E-04 1.9915601E-04 14 1.9355758E-03 7.1287942E-04 15 5.2084583E-03 1.9300866E-03 16 1.0663111E-02 4.1286487E-03 17 1.5376965E-02 6.1602770E-03 18 1.3498176E-02 5.9260267E-03 19 5.1459302E-03 3.9917485E-04 20 4.3632372E-04 -5.8792703E-03 21 -6.1129162E-06 -5.0008337E-03 22 -3.9410093E-06 -1.0852677E-03 2P+ 3P+ -2.7382236E+01 -2.7546511E+00 ------------ ------------ *** Large Component *** 1 3.7014638E-04 1.3495876E-04 2 3.1527596E-03 1.1492432E-03 3 1.7006267E-02 6.2744262E-03 4 6.6302006E-02 2.4877586E-02 5 1.8661708E-01 7.3074167E-02 6 3.5431367E-01 1.4524587E-01 7 3.8501291E-01 1.6688159E-01 8 1.6363416E-01 -6.0431502E-02 9 1.5209956E-02 -4.4853369E-01 10 1.0168813E-03 -4.9112513E-01 11 9.6648490E-05 -1.4729036E-01 *** Small Component *** 12 2.0520855E-04 7.4759548E-05 13 8.8251170E-04 3.2138585E-04 14 2.7394203E-03 1.0098837E-03 15 6.6049739E-03 2.4763622E-03 16 1.2038278E-02 4.7108066E-03 17 1.5222921E-02 6.2369655E-03 18 1.1222152E-02 4.8621943E-03 19 3.2582317E-03 -1.2011610E-03 20 2.0213745E-04 -5.9580714E-03 21 8.8751706E-06 -4.2773770E-03 22 5.2704140E-07 -8.1061187E-04 3D- -5.9719557E-01 ------------ *** Large Component *** 1 9.3254524E-04 2 7.9207781E-03 3 3.6153645E-02 4 1.1085659E-01 5 2.3290746E-01 6 3.2892698E-01 7 3.3472992E-01 8 2.3341476E-01 9 7.8496946E-02 *** Small Component *** 10 1.2969232E-04 11 6.1680064E-04 12 1.7405456E-03 13 3.4585229E-03 14 4.8537278E-03 15 4.6063439E-03 16 3.1134113E-03 17 1.4087976E-03 18 2.9339700E-04 3D+ -5.9121022E-01 ------------ *** Large Component *** 1 9.7133885E-04 2 8.2247325E-03 3 3.7115717E-02 4 1.1270469E-01 5 2.3413840E-01 6 3.2855333E-01 7 3.3348376E-01 8 2.3184244E-01 9 7.7727376E-02 *** Small Component *** 10 1.3599534E-04 11 6.3311654E-04 12 1.7648406E-03 13 3.4761867E-03 14 4.8300801E-03 15 4.5574685E-03 16 3.0736890E-03 17 1.3871545E-03 18 2.8829542E-04 * Radial Moments Sym Orb S+ 1 1.38345E+03 2.59836E+01 5.84171E-02 4.58995E-03 4.54257E-04 5.43707E-05 2 1.33300E+02 5.61393E+00 2.65166E-01 8.30467E-02 2.97323E-02 1.20534E-02 3 1.91233E+01 1.73860E+00 8.09949E-01 7.56110E-01 7.91831E-01 9.25200E-01 4 1.00697E+00 3.99207E-01 3.20291E+00 1.19543E+01 5.11243E+01 2.47643E+02 P- 1 4.28398E+01 5.52963E+00 2.32897E-01 6.66818E-02 2.27574E-02 9.05765E-03 2 5.79308E+00 1.60287E+00 8.55134E-01 8.61082E-01 9.92419E-01 1.29910E+00 P+ 1 4.05007E+01 5.43329E+00 2.35854E-01 6.82542E-02 2.35227E-02 9.44928E-03 2 5.49044E+00 1.58187E+00 8.64010E-01 8.79131E-01 1.02437E+00 1.35703E+00 D- 1 2.06493E+00 1.22720E+00 1.08805E+00 1.54272E+00 2.77693E+00 6.16936E+00 D+ 1 2.04391E+00 1.22117E+00 1.09371E+00 1.55945E+00 2.82374E+00 6.31215E+00 ****************************************************************************** Cobalt [Ar]4s(2)3d(7) Nuclear Charge = 27.0000000000 Atomic Mass = 59.0000000000 Nuclear Radius = 9.330459d-05 Speed of Light = 137.0359895000 S+ P- P+ D- D+ Number of Closed Shells 4 2 2 0 0 Open Shells 0 0 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.16666667 0.0 0.0 0.0 4.0 3.0 2 0.50000000 0.0 0.0 0.0 3.0 4.0 3 0.30000000 0.0 0.0 0.0 2.0 5.0 4 0.03333333 0.0 0.0 0.0 1.0 6.0 * Energies Total Energy = -1.39200006102713d+03 Mass Energy = -1.39198975209149d+03 Kinetic Energy = 2.80578382658343d+03 Potential Energy = -2.80579413551908d+03 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 2.1373277429d+07 1.0000000000d+00 1.0000000000d+00 2 2.7973282569d+06 1.0000000000d+00 1.0000000000d+00 3 5.5425193871d+05 1.0000000000d+00 1.0000000000d+00 4 1.3897782770d+05 1.0000000000d+00 1.0000000000d+00 5 4.0973157295d+04 1.0000000000d+00 1.0000000000d+00 6 1.3604179598d+04 1.0000000000d+00 1.0000000000d+00 7 4.9490920955d+03 1.0000000000d+00 1.0000000000d+00 8 1.9382741316d+03 1.0000000000d+00 1.0000000000d+00 9 8.0685195449d+02 1.0000000000d+00 1.0000000000d+00 10 3.5283797457d+02 1.0000000000d+00 1.0000000000d+00 11 1.6044970983d+02 1.0000000000d+00 1.0000000000d+00 12 7.4693986727d+01 1.0000000000d+00 1.0000000000d+00 13 3.3539305138d+01 1.0000000000d+00 1.0000000000d+00 14 1.6333706582d+01 1.0000000000d+00 1.0000000000d+00 15 7.9110660328d+00 1.0000000000d+00 1.0000000000d+00 16 3.4971682528d+00 1.0000000000d+00 1.0000000000d+00 17 1.6508879044d+00 1.0000000000d+00 1.0000000000d+00 18 7.2791913202d-01 1.0000000000d+00 1.0000000000d+00 19 1.2986417868d-01 1.0000000000d+00 1.0000000000d+00 20 4.5711766428d-02 1.0000000000d+00 1.0000000000d+00 P- 1 1.5886837262d+04 1.0000000000d+00 1.0000000000d+00 2 2.6965257516d+03 1.0000000000d+00 1.0000000000d+00 3 7.2699140414d+02 1.0000000000d+00 1.0000000000d+00 4 2.4643756109d+02 1.0000000000d+00 1.0000000000d+00 5 9.5609121380d+01 1.0000000000d+00 1.0000000000d+00 6 4.0336122698d+01 1.0000000000d+00 1.0000000000d+00 7 1.7883771679d+01 1.0000000000d+00 1.0000000000d+00 8 8.1655183878d+00 1.0000000000d+00 1.0000000000d+00 9 3.4626526002d+00 1.0000000000d+00 1.0000000000d+00 10 1.4477512520d+00 1.0000000000d+00 1.0000000000d+00 11 5.6431414045d-01 1.0000000000d+00 1.0000000000d+00 P+ 1 5.8730213814d+03 1.0000000000d+00 1.0000000000d+00 2 1.3646869883d+03 1.0000000000d+00 1.0000000000d+00 3 4.3675718939d+02 1.0000000000d+00 1.0000000000d+00 4 1.6442412094d+02 1.0000000000d+00 1.0000000000d+00 5 6.8437537952d+01 1.0000000000d+00 1.0000000000d+00 6 3.0274427945d+01 1.0000000000d+00 1.0000000000d+00 7 1.3929334886d+01 1.0000000000d+00 1.0000000000d+00 8 6.5006869598d+00 1.0000000000d+00 1.0000000000d+00 9 2.9031287928d+00 1.0000000000d+00 1.0000000000d+00 10 1.2484660374d+00 1.0000000000d+00 1.0000000000d+00 11 4.9816109239d-01 1.0000000000d+00 1.0000000000d+00 D- 1 2.5077106122d+02 1.0000000000d+00 1.0000000000d+00 2 7.3303641791d+01 1.0000000000d+00 1.0000000000d+00 3 2.7622533274d+01 1.0000000000d+00 1.0000000000d+00 4 1.1562407222d+01 1.0000000000d+00 1.0000000000d+00 5 5.1587165124d+00 1.0000000000d+00 1.0000000000d+00 6 2.3291321095d+00 1.0000000000d+00 1.0000000000d+00 7 1.0266860999d+00 1.0000000000d+00 1.0000000000d+00 8 4.3136869798d-01 1.0000000000d+00 1.0000000000d+00 9 1.6484901754d-01 1.0000000000d+00 1.0000000000d+00 D+ 1 2.3691097074d+02 1.0000000000d+00 1.0000000000d+00 2 7.0705479321d+01 1.0000000000d+00 1.0000000000d+00 3 2.6899934525d+01 1.0000000000d+00 1.0000000000d+00 4 1.1324812956d+01 1.0000000000d+00 1.0000000000d+00 5 5.0699604009d+00 1.0000000000d+00 1.0000000000d+00 6 2.2927227424d+00 1.0000000000d+00 1.0000000000d+00 7 1.0112846123d+00 1.0000000000d+00 1.0000000000d+00 8 4.2502332803d-01 1.0000000000d+00 1.0000000000d+00 9 1.6251426492d-01 1.0000000000d+00 1.0000000000d+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ -2.8593186d+02 -3.5494833d+01 -4.6334914d+00 -2.7252199d-01 ------------ ------------ ------------ ------------ *** Large Component *** 1 9.9888330d-06 -3.0992661d-06 -1.1586769d-06 -2.4689540d-07 2 4.3779993d-05 -1.3609883d-05 -5.0881551d-06 -1.0834778d-06 3 1.7021488d-04 -5.3037514d-05 -1.9841761d-05 -4.2305172d-06 4 6.2209504d-04 -1.9424233d-04 -7.2640237d-05 -1.5458071d-05 5 2.1462925d-03 -6.7208022d-04 -2.5164609d-04 -5.3703356d-05 6 6.9286459d-03 -2.1791344d-03 -8.1538628d-04 -1.7337267d-04 7 2.0709325d-02 -6.5852355d-03 -2.4710837d-03 -5.2802612d-04 8 5.6198899d-02 -1.8306801d-02 -6.8763046d-03 -1.4610495d-03 9 1.3359993d-01 -4.6015035d-02 -1.7444280d-02 -3.7381228d-03 10 2.5931721d-01 -1.0032459d-01 -3.8460549d-02 -8.1745594d-03 11 3.5463305d-01 -1.7441132d-01 -6.9319327d-02 -1.5006195d-02 12 2.5814875d-01 -1.7879491d-01 -7.4266801d-02 -1.5739567d-02 13 5.6900346d-02 8.6559178d-02 3.9949686d-02 7.9354257d-03 14 -2.1312966d-03 5.3521733d-01 3.3349214d-01 7.7994664d-02 15 1.9675702d-03 4.6693843d-01 4.3514626d-01 1.0069572d-01 16 -8.8893827d-04 7.6879498d-02 -1.9353694d-01 -4.9223293d-02 17 3.6505771d-04 -1.8842510d-03 -7.2564379d-01 -2.4501368d-01 18 -1.2484287d-04 1.7322122d-03 -3.5931664d-01 -2.1356339d-01 19 2.2663534d-05 -1.6515239d-04 -8.5626833d-03 5.9795238d-01 20 -9.2543086d-06 6.8778138d-05 2.3415027d-03 5.5047563d-01 *** Small Component *** 21 4.0035696d-05 -1.2403733d-05 -4.6370887d-06 -9.8853632d-07 22 1.5059447d-04 -4.6653413d-05 -1.7431822d-05 -3.7099323d-06 23 4.1929655d-04 -1.2994343d-04 -4.8588663d-05 -1.0363618d-05 24 1.0178856d-03 -3.1555445d-04 -1.1789278d-04 -2.5075796d-05 25 2.2386002d-03 -6.9526716d-04 -2.6009876d-04 -5.5516223d-05 26 4.5632416d-03 -1.4226964d-03 -5.3175889d-04 -1.1302733d-04 27 8.6691007d-03 -2.7325058d-03 -1.0243460d-03 -2.1888769d-04 28 1.5175702d-02 -4.9014724d-03 -1.8391761d-03 -3.9069095d-04 29 2.3685941d-02 -8.0928832d-03 -3.0652336d-03 -6.5681381d-04 30 3.0704633d-02 -1.1791333d-02 -4.5165766d-03 -9.5983070d-04 31 2.8472484d-02 -1.3908462d-02 -5.5240363d-03 -1.1957580d-03 32 1.4180757d-02 -9.7687988d-03 -4.0564211d-03 -8.5967783d-04 33 2.0966595d-03 3.1500998d-03 1.4508760d-03 2.8791360d-04 34 -5.4866587d-05 1.3670208d-02 8.5104651d-03 1.9901821d-03 35 3.5168394d-05 8.3057253d-03 7.7352230d-03 1.7899496d-03 36 -1.0557070d-05 9.0944092d-04 -2.2861348d-03 -5.8133801d-04 37 2.9748408d-06 -1.5359313d-05 -5.8926045d-03 -1.9894436d-03 38 -6.7392940d-07 9.3574898d-06 -1.9375462d-03 -1.1515130d-03 39 5.1208985d-08 -3.7853381d-07 -1.9507590d-05 1.3617723d-03 40 -1.2254113d-08 9.3901299d-08 3.1661627d-06 7.4379175d-04 2P- 3P- -3.0627330d+01 -3.0851228d+00 ------------ ------------ *** Large Component *** 1 3.0235250d-04 1.1110326d-04 2 1.7875373d-03 6.5543007d-04 3 9.8206113d-03 3.6489361d-03 4 4.2899960d-02 1.6041541d-02 5 1.3957813d-01 5.4511715d-02 6 3.1205872d-01 1.2617836d-01 7 4.1634136d-01 1.8426671d-01 8 2.3919410d-01 2.1725312d-02 9 3.2909926d-02 -4.0776479d-01 10 -8.1094617d-05 -5.3740245d-01 11 5.4129189d-04 -1.8784677d-01 *** Small Component *** 12 1.0243189d-04 3.7775705d-05 13 5.4671140d-04 2.0029043d-04 14 1.9486894d-03 7.2442123d-04 15 5.2982670d-03 1.9809019d-03 16 1.0977712d-02 4.2881045d-03 17 1.6071464d-02 6.4996869d-03 18 1.4316996d-02 6.3404934d-03 19 5.5524172d-03 5.0242657d-04 20 4.8164270d-04 -6.1920347d-03 21 -6.9132225d-06 -5.2763207d-03 22 -4.5144040d-06 -1.1520742d-03 2P+ 3P+ -3.0074141d+01 -3.0123132d+00 ------------ ------------ *** Large Component *** 1 3.7050938d-04 1.3633754d-04 2 3.1495249d-03 1.1590204d-03 3 1.6975525d-02 6.3218002d-03 4 6.6242994d-02 2.5101145d-02 5 1.8695365d-01 7.3940303d-02 6 3.5530393d-01 1.4735511d-01 7 3.8456712d-01 1.6762399d-01 8 1.6221452d-01 -6.5120948d-02 9 1.5016038d-02 -4.5153175d-01 10 1.1104711d-03 -4.8724178d-01 11 1.0818289d-04 -1.4544467d-01 *** Small Component *** 12 2.1312274d-04 7.8352234d-05 13 9.1762322d-04 3.3733107d-04 14 2.8499226d-03 1.0603807d-03 15 6.8841282d-03 2.6063349d-03 16 1.2586592d-02 4.9744491d-03 17 1.5939898d-02 6.6067229d-03 18 1.1713327d-02 5.1033213d-03 19 3.3766809d-03 -1.3530261d-03 20 2.0883967d-04 -6.2765041d-03 21 1.0144686d-05 -4.4419101d-03 22 6.1766512d-07 -8.3759206d-04 3D- -6.4186783d-01 ------------ *** Large Component *** 1 9.5393626d-04 2 8.1184845d-03 3 3.7213791d-02 4 1.1395162d-01 5 2.3703141d-01 6 3.3041094d-01 7 3.3166230d-01 8 2.2925270d-01 9 7.7033748d-02 *** Small Component *** 10 1.3859287d-04 11 6.6225058d-04 12 1.8787367d-03 13 3.7333872d-03 14 5.1925472d-03 15 4.8659499d-03 16 3.2433546d-03 17 1.4532958d-03 18 3.0181573d-04 3D+ -6.3398052d-01 ------------ *** Large Component *** 1 9.8337799d-04 2 8.3466072d-03 3 3.7888245d-02 4 1.1511081d-01 5 2.3746662d-01 6 3.2974044d-01 7 3.3089202d-01 8 2.2876158d-01 9 7.6991475d-02 *** Small Component *** 10 1.4438347d-04 11 6.7467385d-04 12 1.8937064d-03 13 3.7371072d-03 14 5.1605960d-03 15 4.8195264d-03 16 3.2121922d-03 17 1.4397137d-03 18 2.9962479d-04 * Radial Moments Sym Orb S+ 1 1.49998d+03 2.70382d+01 5.61563d-02 4.24185d-03 4.03569d-04 4.64298d-05 2 1.46134d+02 5.87163d+00 2.53871d-01 7.61173d-02 2.60817d-02 1.01170d-02 3 2.11922d+01 1.82552d+00 7.73042d-01 6.89047d-01 6.89170d-01 7.69280d-01 4 1.07729d+00 4.12573d-01 3.10230d+00 1.12375d+01 4.67282d+01 2.20376d+02 P- 1 4.70113d+01 5.78957d+00 2.22397d-01 6.07864d-02 1.97998d-02 7.52081d-03 2 6.44633d+00 1.68890d+00 8.12892d-01 7.78524d-01 8.53643d-01 1.06342d+00 P+ 1 4.42350d+01 5.68048d+00 2.25448d-01 6.23354d-02 2.05194d-02 7.87220d-03 2 6.07999d+00 1.66477d+00 8.22081d-01 7.96311d-01 8.83632d-01 1.11524d+00 D- 1 2.33350d+00 1.30483d+00 1.02428d+00 1.37008d+00 2.33298d+00 4.91685d+00 D+ 1 2.30672d+00 1.29755d+00 1.03043d+00 1.38733d+00 2.37888d+00 5.05003d+00 ****************************************************************************** Nickel [Ar]4s(2)3d(8) Nuclear Charge = 28.0000000000 Atomic Mass = 58.0000000000 Nuclear Radius = 9.285345d-05 Speed of Light = 137.0359895000 S+ P- P+ D- D+ Number of Closed Shells 4 2 2 0 0 Open Shells 0 0 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.33333333 0.0 0.0 0.0 4.0 4.0 2 0.53333333 0.0 0.0 0.0 3.0 5.0 3 0.13333333 0.0 0.0 0.0 2.0 6.0 * Energies Total Energy = -1.51930363554885d+03 Mass Energy = -1.51929174845751d+03 Kinetic Energy = 3.06408796493864d+03 Potential Energy = -3.06409985202998d+03 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 2.3441942950d+07 1.0000000000d+00 1.0000000000d+00 2 3.1067117080d+06 1.0000000000d+00 1.0000000000d+00 3 6.1824650976d+05 1.0000000000d+00 1.0000000000d+00 4 1.5504030572d+05 1.0000000000d+00 1.0000000000d+00 5 4.5643103726d+04 1.0000000000d+00 1.0000000000d+00 6 1.5114406172d+04 1.0000000000d+00 1.0000000000d+00 7 5.4871559085d+03 1.0000000000d+00 1.0000000000d+00 8 2.1460475544d+03 1.0000000000d+00 1.0000000000d+00 9 8.9155703002d+02 1.0000000000d+00 1.0000000000d+00 10 3.8897014352d+02 1.0000000000d+00 1.0000000000d+00 11 1.7646624848d+02 1.0000000000d+00 1.0000000000d+00 12 8.1985545672d+01 1.0000000000d+00 1.0000000000d+00 13 3.6885017139d+01 1.0000000000d+00 1.0000000000d+00 14 1.7929894494d+01 1.0000000000d+00 1.0000000000d+00 15 8.6715257577d+00 1.0000000000d+00 1.0000000000d+00 16 3.8302498626d+00 1.0000000000d+00 1.0000000000d+00 17 1.8031612488d+00 1.0000000000d+00 1.0000000000d+00 18 7.9151709266d-01 1.0000000000d+00 1.0000000000d+00 19 1.3859681195d-01 1.0000000000d+00 1.0000000000d+00 20 4.8187103273d-02 1.0000000000d+00 1.0000000000d+00 P- 1 1.8379497374d+04 1.0000000000d+00 1.0000000000d+00 2 3.0846601200d+03 1.0000000000d+00 1.0000000000d+00 3 8.2349981999d+02 1.0000000000d+00 1.0000000000d+00 4 2.7733624496d+02 1.0000000000d+00 1.0000000000d+00 5 1.0708107087d+02 1.0000000000d+00 1.0000000000d+00 6 4.5031030626d+01 1.0000000000d+00 1.0000000000d+00 7 1.9923047947d+01 1.0000000000d+00 1.0000000000d+00 8 9.0814165501d+00 1.0000000000d+00 1.0000000000d+00 9 3.8416404261d+00 1.0000000000d+00 1.0000000000d+00 10 1.6028974922d+00 1.0000000000d+00 1.0000000000d+00 11 6.2256597900d-01 1.0000000000d+00 1.0000000000d+00 P+ 1 6.4214305923d+03 1.0000000000d+00 1.0000000000d+00 2 1.4901467611d+03 1.0000000000d+00 1.0000000000d+00 3 4.7642603194d+02 1.0000000000d+00 1.0000000000d+00 4 1.7923284514d+02 1.0000000000d+00 1.0000000000d+00 5 7.4593111809d+01 1.0000000000d+00 1.0000000000d+00 6 3.3016748566d+01 1.0000000000d+00 1.0000000000d+00 7 1.5204221934d+01 1.0000000000d+00 1.0000000000d+00 8 7.0986687465d+00 1.0000000000d+00 1.0000000000d+00 9 3.1739269137d+00 1.0000000000d+00 1.0000000000d+00 10 1.3646955554d+00 1.0000000000d+00 1.0000000000d+00 11 5.4383556405d-01 1.0000000000d+00 1.0000000000d+00 D- 1 2.7640080060d+02 1.0000000000d+00 1.0000000000d+00 2 8.0670513487d+01 1.0000000000d+00 1.0000000000d+00 3 3.0398370977d+01 1.0000000000d+00 1.0000000000d+00 4 1.2743125996d+01 1.0000000000d+00 1.0000000000d+00 5 5.6922348382d+00 1.0000000000d+00 1.0000000000d+00 6 2.5708431206d+00 1.0000000000d+00 1.0000000000d+00 7 1.1321340810d+00 1.0000000000d+00 1.0000000000d+00 8 4.7439614971d-01 1.0000000000d+00 1.0000000000d+00 9 1.8043080875d-01 1.0000000000d+00 1.0000000000d+00 D+ 1 2.5948433582d+02 1.0000000000d+00 1.0000000000d+00 2 7.7415515248d+01 1.0000000000d+00 1.0000000000d+00 3 2.9471973979d+01 1.0000000000d+00 1.0000000000d+00 4 1.2433220821d+01 1.0000000000d+00 1.0000000000d+00 5 5.5744970480d+00 1.0000000000d+00 1.0000000000d+00 6 2.5215756901d+00 1.0000000000d+00 1.0000000000d+00 7 1.1109188177d+00 1.0000000000d+00 1.0000000000d+00 8 4.6560298739d-01 1.0000000000d+00 1.0000000000d+00 9 1.7721752844d-01 1.0000000000d+00 1.0000000000d+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ -3.0894908d+02 -3.8645145d+01 -5.0095144d+00 -2.8129655d-01 ------------ ------------ ------------ ------------ *** Large Component *** 1 1.0450977d-05 -3.2620262d-06 -1.2258516d-06 -2.5664578d-07 2 4.4844202d-05 -1.4024972d-05 -5.2705953d-06 -1.1027246d-06 3 1.7112437d-04 -5.3647647d-05 -2.0174556d-05 -4.2262897d-06 4 6.1617610d-04 -1.9361591d-04 -7.2785483d-05 -1.5218626d-05 5 2.1070654d-03 -6.6401114d-04 -2.4992963d-04 -5.2405109d-05 6 6.7741867d-03 -2.1444298d-03 -8.0662653d-04 -1.6851594d-04 7 2.0184688d-02 -6.4580900d-03 -2.4360990d-03 -5.1146244d-04 8 5.4781060d-02 -1.7948423d-02 -6.7769057d-03 -1.4147655d-03 9 1.3081259d-01 -4.5252557d-02 -1.7243496d-02 -3.6304992d-03 10 2.5588396d-01 -9.9241214d-02 -3.8237488d-02 -7.9851625d-03 11 3.5457961d-01 -1.7402720d-01 -6.9498602d-02 -1.4780107d-02 12 2.6328691d-01 -1.8213355d-01 -7.6043083d-02 -1.5840863d-02 13 5.9816189d-02 7.9412154d-02 3.6933458d-02 7.1523696d-03 14 -2.0169978d-03 5.3418158d-01 3.3467959d-01 7.6867927d-02 15 1.9764414d-03 4.7229092d-01 4.3923215d-01 9.9825709d-02 16 -8.9129588d-04 7.8578689d-02 -1.9455914d-01 -4.8644423d-02 17 3.6544212d-04 -1.8880667d-03 -7.2684673d-01 -2.4104215d-01 18 -1.2377941d-04 1.7465214d-03 -3.5802781d-01 -2.0789693d-01 19 2.2247472d-05 -1.6473541d-04 -8.4213960d-03 5.9205009d-01 20 -9.0808352d-06 6.8678530d-05 2.3119588d-03 5.5353733d-01 *** Small Component *** 21 4.0664160d-05 -1.2673468d-05 -4.7625212d-06 -9.9755972d-07 22 1.5304270d-04 -4.7696521d-05 -1.7913893d-05 -3.7458458d-06 23 4.2593873d-04 -1.3278613d-04 -4.9909262d-05 -1.0459493d-05 24 1.0346435d-03 -3.2267891d-04 -1.2117924d-04 -2.5324061d-05 25 2.2792383d-03 -7.1205313d-04 -2.6775962d-04 -5.6153653d-05 26 4.6550483d-03 -1.4599057d-03 -5.4849196d-04 -1.1454539d-04 27 8.8465539d-03 -2.8038427d-03 -1.0565187d-03 -2.2182174d-04 28 1.5519063d-02 -5.0381078d-03 -1.9001445d-03 -3.9657984d-04 29 2.4345373d-02 -8.3492680d-03 -3.1783474d-03 -6.6914298d-04 30 3.1798212d-02 -1.2234129d-02 -4.7094976d-03 -9.8333012d-04 31 2.9858765d-02 -1.4547654d-02 -5.8052482d-03 -1.2344977d-03 32 1.5158693d-02 -1.0424911d-02 -4.3509558d-03 -9.0634988d-04 33 2.3126783d-03 3.0273783d-03 1.4046362d-03 2.7167967d-04 34 -5.4435865d-05 1.4294618d-02 8.9474822d-03 2.0548196d-03 35 3.7002620d-05 8.7960064d-03 8.1745689d-03 1.8578228d-03 36 -1.1081914d-05 9.7287035d-04 -2.4050637d-03 -6.0120226d-04 37 3.1130794d-06 -1.6084284d-05 -6.1686173d-03 -2.0454639d-03 38 -6.9678537d-07 9.8380558d-06 -2.0131838d-03 -1.1689049d-03 39 5.1884399d-08 -3.8993330d-07 -1.9820744d-05 1.3929263d-03 40 -1.2317956d-08 9.6209100d-08 3.2098947d-06 7.6791242d-04 2P- 3P- -3.3534374d+01 -3.3651321d+00 ------------ ------------ *** Large Component *** 1 3.0245125d-04 1.1204719d-04 2 1.7242191d-03 6.3742709d-04 3 9.3675819d-03 3.5091834d-03 4 4.1122787d-02 1.5496058d-02 5 1.3546226d-01 5.3305917d-02 6 3.0785814d-01 1.2546886d-01 7 4.1811440d-01 1.8645204d-01 8 2.4570857d-01 2.6597701d-02 9 3.4827177d-02 -4.0599346d-01 10 -1.0438925d-04 -5.3908245d-01 11 6.0314642d-04 -1.9040802d-01 *** Small Component *** 12 1.0167812d-04 3.7814180d-05 13 5.4409004d-04 2.0095799d-04 14 1.9539351d-03 7.3239628d-04 15 5.3641115d-03 2.0210126d-03 16 1.1256224d-02 4.4303417d-03 17 1.6741062d-02 6.8243573d-03 18 1.5170758d-02 6.7697522d-03 19 6.0132682d-03 6.4916296d-04 20 5.3619507d-04 -6.4938906d-03 21 -8.1886016d-06 -5.5692716d-03 22 -5.1052182d-06 -1.2266289d-03 2P+ 3P+ -3.2882502d+01 -3.2783560d+00 ------------ ------------ *** Large Component *** 1 3.6723961d-04 1.3623832d-04 2 3.1173017d-03 1.1567559d-03 3 1.6831009d-02 6.3196482d-03 4 6.5865833d-02 2.5171736d-02 5 1.8649079d-01 7.4399101d-02 6 3.5552058d-01 1.4891142d-01 7 3.8483200d-01 1.6861821d-01 8 1.6198397d-01 -6.7977148d-02 9 1.5054924d-02 -4.5351755d-01 10 1.1832482d-03 -4.8469964d-01 11 1.2348690d-04 -1.4448186d-01 *** Small Component *** 12 2.1938566d-04 8.1306478d-05 13 9.4631949d-04 3.5075601d-04 14 2.9471627d-03 1.1055032d-03 15 7.1421453d-03 2.7269289d-03 16 1.3104734d-02 5.2239333d-03 17 1.6655323d-02 6.9715014d-03 18 1.2246417d-02 5.3633405d-03 19 3.5237833d-03 -1.4757944d-03 20 2.1893919d-04 -6.5915498d-03 21 1.1301462d-05 -4.6198641d-03 22 7.3723354d-07 -8.6935975d-04 3D- -6.8547251d-01 ------------ *** Large Component *** 1 9.6258442d-04 2 8.2193270d-03 3 3.7918545d-02 4 1.1619315d-01 5 2.4004005d-01 6 3.3143535d-01 7 3.2935824d-01 8 2.2649472d-01 9 7.6368975d-02 *** Small Component *** 10 1.4610165d-04 11 7.0242994d-04 12 2.0071959d-03 13 3.9957008d-03 14 5.5231959d-03 15 5.1278371d-03 16 3.3820863d-03 17 1.5056878d-03 18 3.1301927d-04 3D+ -6.7528900d-01 ------------ *** Large Component *** 1 9.9764446d-04 2 8.5038091d-03 3 3.8789964d-02 4 1.1771530d-01 5 2.4077215d-01 6 3.3080614d-01 7 3.2836017d-01 8 2.2563986d-01 9 7.6141538d-02 *** Small Component *** 10 1.5312767d-04 11 7.1895538d-04 12 2.0289926d-03 13 4.0040668d-03 14 5.4865105d-03 15 5.0706527d-03 16 3.3409487d-03 17 1.4863138d-03 18 3.0943165d-04 * Radial Moments Sym Orb S+ 1 1.62207d+03 2.80977d+01 5.40576d-02 3.93106d-03 3.60047d-04 3.98741d-05 2 1.59674d+02 6.13054d+00 2.43475d-01 7.00085d-02 2.30000d-02 8.55224d-03 3 2.33735d+01 1.91227d+00 7.39448d-01 6.30707d-01 6.03802d-01 6.45366d-01 4 1.14852d+00 4.25631d-01 3.01016d+00 1.06005d+01 4.29297d+01 1.97430d+02 P- 1 5.14091d+01 6.05061d+00 2.12780d-01 5.56303d-02 1.73299d-02 6.29526d-03 2 7.13617d+00 1.77478d+00 7.74731d-01 7.07501d-01 7.39928d-01 8.79412d-01 P+ 1 4.81350d+01 5.92765d+00 2.15927d-01 5.71585d-02 1.80089d-02 6.61232d-03 2 6.69650d+00 1.74722d+00 7.84243d-01 7.25073d-01 7.68222d-01 9.26124d-01 D- 1 2.61459d+00 1.38132d+00 9.68579d-01 1.22773d+00 1.98645d+00 3.98858d+00 D+ 1 2.58094d+00 1.37262d+00 9.75243d-01 1.24558d+00 2.03192d+00 4.11512d+00 ****************************************************************************** Copper [Ar]4s(1)3d(10) Nuclear Charge = 29.0000000000 Atomic Mass = 63.0000000000 Nuclear Radius = 9.505982d-05 Speed of Light = 137.0359895000 S+ P- P+ D- D+ Number of Closed Shells 3 2 2 1 1 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 = -1.65345267182344d+03 Mass Energy = -1.65343797291969d+03 Kinetic Energy = 3.33651342318190d+03 Potential Energy = -3.33652812208566d+03 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 2.3825948069d+07 1.0000000000d+00 1.0000000000d+00 2 3.2100444841d+06 1.0000000000d+00 1.0000000000d+00 3 6.4625313265d+05 1.0000000000d+00 1.0000000000d+00 4 1.6301015121d+05 1.0000000000d+00 1.0000000000d+00 5 4.8085962845d+04 1.0000000000d+00 1.0000000000d+00 6 1.5927614533d+04 1.0000000000d+00 1.0000000000d+00 7 5.7798455576d+03 1.0000000000d+00 1.0000000000d+00 8 2.2583652706d+03 1.0000000000d+00 1.0000000000d+00 9 9.3713913305d+02 1.0000000000d+00 1.0000000000d+00 10 4.0840364640d+02 1.0000000000d+00 1.0000000000d+00 11 1.8506768804d+02 1.0000000000d+00 1.0000000000d+00 12 8.5816102193d+01 1.0000000000d+00 1.0000000000d+00 13 3.8126706921d+01 1.0000000000d+00 1.0000000000d+00 14 1.8608247903d+01 1.0000000000d+00 1.0000000000d+00 15 8.9965007055d+00 1.0000000000d+00 1.0000000000d+00 16 3.8781916127d+00 1.0000000000d+00 1.0000000000d+00 17 1.8040212281d+00 1.0000000000d+00 1.0000000000d+00 18 7.7649077747d-01 1.0000000000d+00 1.0000000000d+00 19 1.1593643335d-01 1.0000000000d+00 1.0000000000d+00 20 4.0467687286d-02 1.0000000000d+00 1.0000000000d+00 P- 1 2.0064056125d+04 1.0000000000d+00 1.0000000000d+00 2 3.3473114752d+03 1.0000000000d+00 1.0000000000d+00 3 8.8796345004d+02 1.0000000000d+00 1.0000000000d+00 4 2.9771815060d+02 1.0000000000d+00 1.0000000000d+00 5 1.1462794206d+02 1.0000000000d+00 1.0000000000d+00 6 4.8122934177d+01 1.0000000000d+00 1.0000000000d+00 7 2.1279317267d+01 1.0000000000d+00 1.0000000000d+00 8 9.6955304222d+00 1.0000000000d+00 1.0000000000d+00 9 4.0988109133d+00 1.0000000000d+00 1.0000000000d+00 10 1.6969230590d+00 1.0000000000d+00 1.0000000000d+00 11 6.4722788696d-01 1.0000000000d+00 1.0000000000d+00 P+ 1 6.8481623177d+03 1.0000000000d+00 1.0000000000d+00 2 1.5864964003d+03 1.0000000000d+00 1.0000000000d+00 3 5.0679838997d+02 1.0000000000d+00 1.0000000000d+00 4 1.9054126572d+02 1.0000000000d+00 1.0000000000d+00 5 7.9264973652d+01 1.0000000000d+00 1.0000000000d+00 6 3.5067945989d+01 1.0000000000d+00 1.0000000000d+00 7 1.6137769534d+01 1.0000000000d+00 1.0000000000d+00 8 7.5094537746d+00 1.0000000000d+00 1.0000000000d+00 9 3.3557415372d+00 1.0000000000d+00 1.0000000000d+00 10 1.4318568031d+00 1.0000000000d+00 1.0000000000d+00 11 5.6116766339d-01 1.0000000000d+00 1.0000000000d+00 D- 1 2.6772986076d+02 1.0000000000d+00 1.0000000000d+00 2 7.8172171495d+01 1.0000000000d+00 1.0000000000d+00 3 2.9346101168d+01 1.0000000000d+00 1.0000000000d+00 4 1.2254291417d+01 1.0000000000d+00 1.0000000000d+00 5 5.4241900510d+00 1.0000000000d+00 1.0000000000d+00 6 2.4032440692d+00 1.0000000000d+00 1.0000000000d+00 7 1.0264567351d+00 1.0000000000d+00 1.0000000000d+00 8 4.1128130884d-01 1.0000000000d+00 1.0000000000d+00 9 1.4827783525d-01 1.0000000000d+00 1.0000000000d+00 D+ 1 2.4998082537d+02 1.0000000000d+00 1.0000000000d+00 2 7.4545018589d+01 1.0000000000d+00 1.0000000000d+00 3 2.8251012947d+01 1.0000000000d+00 1.0000000000d+00 4 1.1865400016d+01 1.0000000000d+00 1.0000000000d+00 5 5.2669805005d+00 1.0000000000d+00 1.0000000000d+00 6 2.3353806138d+00 1.0000000000d+00 1.0000000000d+00 7 9.9701388861d-01 1.0000000000d+00 1.0000000000d+00 8 3.9903729470d-01 1.0000000000d+00 1.0000000000d+00 9 1.4378757201d-01 1.0000000000d+00 1.0000000000d+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ -3.3265377d+02 -4.1671310d+01 -5.1559900d+00 -2.4453664d-01 ------------ ------------ ------------ ------------ *** Large Component *** 1 1.1586733d-05 -3.6372742d-06 -1.3655925d-06 -2.4131582d-07 2 4.8666401d-05 -1.5308215d-05 -5.7469593d-06 -1.0150441d-06 3 1.8210439d-04 -5.7431913d-05 -2.1579794d-05 -3.8151847d-06 4 6.4658076d-04 -2.0439357d-04 -7.6753987d-05 -1.3550205d-05 5 2.1913593d-03 -6.9499588d-04 -2.6141994d-04 -4.6250976d-05 6 7.0054965d-03 -2.2316706d-03 -8.3846255d-04 -1.4793262d-04 7 2.0800962d-02 -6.7015164d-03 -2.5268418d-03 -4.4752140d-04 8 5.6323200d-02 -1.8584108d-02 -7.0084600d-03 -1.2359830d-03 9 1.3404445d-01 -4.6784614d-02 -1.7829625d-02 -3.1654118d-03 10 2.6055363d-01 -1.0215244d-01 -3.9326799d-02 -6.9412740d-03 11 3.5604487d-01 -1.7778977d-01 -7.1166758d-02 -1.2748618d-02 12 2.5702118d-01 -1.7923276d-01 -7.4776989d-02 -1.3198576d-02 13 5.4595953d-02 1.0395714d-01 4.8734742d-02 8.3364475d-03 14 -2.6755791d-03 5.5250731d-01 3.5697087d-01 6.8768079d-02 15 1.9784111d-03 4.4794553d-01 4.1571727d-01 7.9915742d-02 16 -8.6865716d-04 6.5326208d-02 -2.6844446d-01 -5.9294698d-02 17 3.5562277d-04 -2.2216902d-03 -7.2066463d-01 -1.9919426d-01 18 -1.1447151d-04 1.5891935d-03 -3.0410791d-01 -1.5871490d-01 19 1.9556138d-05 -1.4436099d-04 -5.8722314d-03 5.5547431d-01 20 -8.4505605d-06 6.2324926d-05 1.5809654d-03 5.6300410d-01 *** Small Component *** 21 4.3600533d-05 -1.3666370d-05 -5.1312133d-06 -9.0707724d-07 22 1.6300026d-04 -5.1084296d-05 -1.9164696d-05 -3.3833641d-06 23 4.5046715d-04 -1.4124361d-04 -5.3046527d-05 -9.3811537d-06 24 1.0918534d-03 -3.4242322d-04 -1.2843886d-04 -2.2664703d-05 25 2.4038933d-03 -7.5541465d-04 -2.8387218d-04 -5.0229010d-05 26 4.9076576d-03 -1.5478637d-03 -5.8078742d-04 -1.0243635d-04 27 9.3218889d-03 -2.9730845d-03 -1.1197421d-03 -1.9831086d-04 28 1.6339309d-02 -5.3383096d-03 -2.0107233d-03 -3.5452024d-04 29 2.5560683d-02 -8.8387654d-03 -3.3648909d-03 -5.9734816d-04 30 3.3178360d-02 -1.2896517d-02 -4.9600032d-03 -8.7531771d-04 31 3.0715754d-02 -1.5217768d-02 -6.0864803d-03 -1.0902268d-03 32 1.5147918d-02 -1.0498380d-02 -4.3784550d-03 -7.7281151d-04 33 2.1473739d-03 4.0335468d-03 1.8866749d-03 3.2250358d-04 34 -7.3596702d-05 1.5063720d-02 9.7226764d-03 1.8728140d-03 35 3.7754872d-05 8.4981640d-03 7.8810697d-03 1.5150075d-03 36 -1.0875076d-05 8.1395743d-04 -3.3396431d-03 -7.3755794d-04 37 3.0324099d-06 -1.8945184d-05 -6.1177254d-03 -1.6907786d-03 38 -6.3864304d-07 8.8744545d-06 -1.6936819d-03 -8.8386593d-04 39 4.1706115d-08 -3.1385368d-07 -1.2642890d-05 1.1952729d-03 40 -1.0499549d-08 8.0620848d-08 2.0126251d-06 7.1575542d-04 2P- 3P- -3.6319359d+01 -3.4305090d+00 ------------ ------------ *** Large Component *** 1 3.1931642d-04 1.1834271d-04 2 1.7780784d-03 6.5780718d-04 3 9.5736439d-03 3.5884741d-03 4 4.1982373d-02 1.5837745d-02 5 1.3821739d-01 5.4471525d-02 6 3.1282466d-01 1.2786245d-01 7 4.1877150d-01 1.8687834d-01 8 2.3832677d-01 1.6074250d-02 9 3.2244307d-02 -4.1620293d-01 10 1.3353060d-04 -5.3036036d-01 11 6.1837966d-04 -1.8731733d-01 *** Small Component *** 12 1.0697070d-04 3.9800827d-05 13 5.7137103d-04 2.1118946d-04 14 2.0569797d-03 7.7150370d-04 15 5.6577589d-03 2.1340410d-03 16 1.1870091d-02 4.6790241d-03 17 1.7577476d-02 7.1862492d-03 18 1.5699040d-02 7.0110337d-03 19 6.0232570d-03 4.0325094d-04 20 5.0949972d-04 -6.8764985d-03 21 -6.8492469d-06 -5.6376854d-03 22 -5.7693224d-06 -1.2304460d-03 2P+ 3P+ -3.5555381d+01 -3.3282265d+00 ------------ ------------ *** Large Component *** 1 3.7802845d-04 1.4021371d-04 2 3.2036338d-03 1.1893808d-03 3 1.7287698d-02 6.4917593d-03 4 6.7593062d-02 2.5865067d-02 5 1.9081978d-01 7.6224336d-02 6 3.6092436d-01 1.5176101d-01 7 3.8229924d-01 1.6588333d-01 8 1.5370809d-01 -8.3163705d-02 9 1.3174734d-02 -4.6061063d-01 10 1.3493571d-03 -4.7289171d-01 11 1.5732624d-04 -1.4182085d-01 *** Small Component *** 12 2.3183968d-04 8.5896170d-05 13 1.0010032d-03 3.7117570d-04 14 3.1186195d-03 1.1698247d-03 15 7.5535047d-03 2.8874704d-03 16 1.3820109d-02 5.5158305d-03 17 1.7425450d-02 7.3217308d-03 18 1.2534440d-02 5.4361043d-03 19 3.4393908d-03 -1.8572553d-03 20 1.9701315d-04 -6.8837665d-03 21 1.3198328d-05 -4.6169111d-03 22 9.5609407d-07 -8.6683942d-04 3D- -4.8741373d-01 ------------ *** Large Component *** 1 1.1940073d-03 2 1.0010795d-02 3 4.4955788d-02 4 1.3283228d-01 5 2.5693608d-01 6 3.3213044d-01 7 3.1552383d-01 8 2.2180380d-01 9 8.5280209d-02 *** Small Component *** 10 1.7866678d-04 11 8.4263123d-04 12 2.3386796d-03 13 4.4798355d-03 14 5.7713418d-03 15 4.9683270d-03 16 3.0851005d-03 17 1.3729208d-03 18 3.1690181d-04 3D+ -4.7382678d-01 ------------ *** Large Component *** 1 1.2498539d-03 2 1.0448762d-02 3 4.6343098d-02 4 1.3523268d-01 5 2.5799607d-01 6 3.3095640d-01 7 3.1400146d-01 8 2.2117883d-01 9 8.5464211d-02 *** Small Component *** 10 1.8830955d-04 11 8.6694446d-04 12 2.3735123d-03 13 4.4939528d-03 14 5.7147148d-03 15 4.8821270d-03 16 3.0266423d-03 17 1.3487622d-03 18 3.1284755d-04 * Radial Moments Sym Orb S+ 1 1.74985d+03 2.91626d+01 5.21033d-02 3.65233d-03 3.22456d-04 3.44282d-05 2 1.73945d+02 6.39089d+00 2.33869d-01 6.45942d-02 2.03807d-02 7.27767d-03 3 2.54025d+01 1.98814d+00 7.12763d-01 5.87125d-01 5.44129d-01 5.64577d-01 4 9.11099d-01 3.91590d-01 3.25970d+00 1.25181d+01 5.55726d+01 2.80802d+02 P- 1 5.60472d+01 6.31329d+00 2.03927d-01 5.10908d-02 1.52508d-02 5.30934d-03 2 7.77168d+00 1.84817d+00 7.45976d-01 6.57855d-01 6.66657d-01 7.70590d-01 P+ 1 5.22092d+01 6.17531d+00 2.07170d-01 5.25996d-02 1.58932d-02 5.59689d-03 2 7.25019d+00 1.81649d+00 7.56174d-01 6.76124d-01 6.95299d-01 8.16812d-01 D- 1 2.71440d+00 1.39305d+00 9.90561d-01 1.33315d+00 2.37486d+00 5.39696d+00 D+ 1 2.66703d+00 1.38034d+00 1.00176d+00 1.36678d+00 2.47311d+00 5.71517d+00 ****************************************************************************** Zinc [Ar]4s(2)3d(10) Nuclear Charge = 30.0000000000 Atomic Mass = 64.0000000000 Nuclear Radius = 9.548695d-05 Speed of Light = 137.0359895000 S+ P- P+ D- D+ Number of Closed Shells 4 2 2 1 1 Open Shells 0 0 0 0 0 * Energies Total Energy = -1.79461047388982d+03 Mass Energy = -1.79459315813649d+03 Kinetic Energy = 3.62352733422639d+03 Potential Energy = -3.62354464997972d+03 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 2.6342697237d+07 1.0000000000d+00 1.0000000000d+00 2 3.6211940314d+06 1.0000000000d+00 1.0000000000d+00 3 7.3423278224d+05 1.0000000000d+00 1.0000000000d+00 4 1.8518546670d+05 1.0000000000d+00 1.0000000000d+00 5 5.4546924199d+04 1.0000000000d+00 1.0000000000d+00 6 1.8055089931d+04 1.0000000000d+00 1.0000000000d+00 7 6.5480217361d+03 1.0000000000d+00 1.0000000000d+00 8 2.5552483826d+03 1.0000000000d+00 1.0000000000d+00 9 1.0585621684d+03 1.0000000000d+00 1.0000000000d+00 10 4.6048363060d+02 1.0000000000d+00 1.0000000000d+00 11 2.0831454322d+02 1.0000000000d+00 1.0000000000d+00 12 9.6587069443d+01 1.0000000000d+00 1.0000000000d+00 13 4.3587908147d+01 1.0000000000d+00 1.0000000000d+00 14 2.1167252460d+01 1.0000000000d+00 1.0000000000d+00 15 1.0227755848d+01 1.0000000000d+00 1.0000000000d+00 16 4.5120411791d+00 1.0000000000d+00 1.0000000000d+00 17 2.1159414389d+00 1.0000000000d+00 1.0000000000d+00 18 9.2329322625d-01 1.0000000000d+00 1.0000000000d+00 19 1.5651172039d-01 1.0000000000d+00 1.0000000000d+00 20 5.3168773739d-02 1.0000000000d+00 1.0000000000d+00 P- 1 2.3087706158d+04 1.0000000000d+00 1.0000000000d+00 2 3.8047267566d+03 1.0000000000d+00 1.0000000000d+00 3 9.9968395683d+02 1.0000000000d+00 1.0000000000d+00 4 3.3315750056d+02 1.0000000000d+00 1.0000000000d+00 5 1.2779198223d+02 1.0000000000d+00 1.0000000000d+00 6 5.3558508990d+01 1.0000000000d+00 1.0000000000d+00 7 2.3675143165d+01 1.0000000000d+00 1.0000000000d+00 8 1.0791400038d+01 1.0000000000d+00 1.0000000000d+00 9 4.5738318674d+00 1.0000000000d+00 1.0000000000d+00 10 1.9067051377d+00 1.0000000000d+00 1.0000000000d+00 11 7.3799489652d-01 1.0000000000d+00 1.0000000000d+00 P+ 1 7.5838468600d+03 1.0000000000d+00 1.0000000000d+00 2 1.7553687472d+03 1.0000000000d+00 1.0000000000d+00 3 5.6032773069d+02 1.0000000000d+00 1.0000000000d+00 4 2.1058896923d+02 1.0000000000d+00 1.0000000000d+00 5 8.7620726830d+01 1.0000000000d+00 1.0000000000d+00 6 3.8812068803d+01 1.0000000000d+00 1.0000000000d+00 7 1.7897642029d+01 1.0000000000d+00 1.0000000000d+00 8 8.3616714241d+00 1.0000000000d+00 1.0000000000d+00 9 3.7449418571d+00 1.0000000000d+00 1.0000000000d+00 10 1.6094717531d+00 1.0000000000d+00 1.0000000000d+00 11 6.3967666086d-01 1.0000000000d+00 1.0000000000d+00 D- 1 3.3150143466d+02 1.0000000000d+00 1.0000000000d+00 2 9.6452413759d+01 1.0000000000d+00 1.0000000000d+00 3 3.6340421675d+01 1.0000000000d+00 1.0000000000d+00 4 1.5272142889d+01 1.0000000000d+00 1.0000000000d+00 5 6.8319223055d+00 1.0000000000d+00 1.0000000000d+00 6 3.0842724287d+00 1.0000000000d+00 1.0000000000d+00 7 1.3543964870d+00 1.0000000000d+00 1.0000000000d+00 8 5.6417767500d-01 1.0000000000d+00 1.0000000000d+00 9 2.1255683428d-01 1.0000000000d+00 1.0000000000d+00 D+ 1 3.0694927747d+02 1.0000000000d+00 1.0000000000d+00 2 9.1585233130d+01 1.0000000000d+00 1.0000000000d+00 3 3.4914909752d+01 1.0000000000d+00 1.0000000000d+00 4 1.4779400379d+01 1.0000000000d+00 1.0000000000d+00 5 6.6394888183d+00 1.0000000000d+00 1.0000000000d+00 6 3.0030125993d+00 1.0000000000d+00 1.0000000000d+00 7 1.3196095261d+00 1.0000000000d+00 1.0000000000d+00 8 5.4986409411d-01 1.0000000000d+00 1.0000000000d+00 9 2.0732036513d-01 1.0000000000d+00 1.0000000000d+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ -3.5774822d+02 -4.5345646d+01 -5.7995490d+00 -2.9835129d-01 ------------ ------------ ------------ ------------ *** Large Component *** 1 1.1887642d-05 -3.7515878d-06 -1.4220308d-06 -2.8801720d-07 2 4.8778540d-05 -1.5426566d-05 -5.8475953d-06 -1.1835660d-06 3 1.7910199d-04 -5.6789097d-05 -2.1541785d-05 -4.3656477d-06 4 6.2652334d-04 -1.9919082d-04 -7.5536938d-05 -1.5279308d-05 5 2.0981562d-03 -6.6914434d-04 -2.5407656d-04 -5.1539898d-05 6 6.6488052d-03 -2.1305451d-03 -8.0847103d-04 -1.6339351d-04 7 1.9669200d-02 -6.3683955d-03 -2.4234952d-03 -4.9226914d-04 8 5.3320850d-02 -1.7671489d-02 -6.7311028d-03 -1.3593338d-03 9 1.2773406d-01 -4.4626435d-02 -1.7154488d-02 -3.4943515d-03 10 2.5186993d-01 -9.8432886d-02 -3.8257673d-02 -7.7282419d-03 11 3.5407073d-01 -1.7414411d-01 -7.0150289d-02 -1.4433574d-02 12 2.6886078d-01 -1.8601426d-01 -7.8372231d-02 -1.5793603d-02 13 6.3320663d-02 7.2795304d-02 3.4470841d-02 6.3937587d-03 14 -1.8683229d-03 5.3443641d-01 3.3953079d-01 7.5460271d-02 15 1.9709233d-03 4.7665030d-01 4.4243619d-01 9.7089034d-02 16 -8.8563238d-04 7.9758598d-02 -2.0274489d-01 -4.8978576d-02 17 3.6256009d-04 -1.8686094d-03 -7.2702086d-01 -2.3385027d-01 18 -1.2069620d-04 1.7436181d-03 -3.5274760d-01 -1.9638989d-01 19 2.1228299d-05 -1.5971410d-04 -8.1071877d-03 5.8140849d-01 20 -8.6430701d-06 6.6623602d-05 2.2400406d-03 5.5928999d-01 *** Small Component *** 21 4.3356438d-05 -1.3661568d-05 -5.1783131d-06 -1.0493650d-06 22 1.6230365d-04 -5.1143471d-05 -1.9374276d-05 -3.9189301d-06 23 4.4856962d-04 -1.4138276d-04 -5.3600794d-05 -1.0867690d-05 24 1.0894962d-03 -3.4356194d-04 -1.3013577d-04 -2.6307730d-05 25 2.3991843d-03 -7.5775764d-04 -2.8741554d-04 -5.8315198d-05 26 4.8953256d-03 -1.5521888d-03 -5.8819784d-04 -1.1882422d-04 27 9.3121060d-03 -2.9826456d-03 -1.1336272d-03 -2.3027283d-04 28 1.6386243d-02 -5.3735835d-03 -2.0441238d-03 -4.1268466d-04 29 2.5834925d-02 -8.9360614d-03 -3.4310474d-03 -6.9885824d-04 30 3.4029386d-02 -1.3176248d-02 -5.1156712d-03 -1.0331949d-03 31 3.2405094d-02 -1.5803268d-02 -6.3602859d-03 -1.3085310d-03 32 1.6816561d-02 -1.1555511d-02 -4.8664390d-03 -9.8066077d-04 33 2.6644298d-03 3.0107505d-03 1.4214600d-03 2.6320410d-04 34 -5.4867757d-05 1.5538727d-02 9.8608344d-03 2.1913061d-03 35 4.0119995d-05 9.6422461d-03 8.9427937d-03 1.9623775d-03 36 -1.1965035d-05 1.0719404d-03 -2.7200094d-03 -6.5693932d-04 37 3.3494923d-06 -1.7247815d-05 -6.6839392d-03 -2.1496590d-03 38 -7.3447274d-07 1.0608717d-05 -2.1422857d-03 -1.1925897d-03 39 5.2621406d-08 -4.0172484d-07 -2.0278029d-05 1.4536088d-03 40 -1.2303364d-08 9.8019843d-08 3.2672077d-06 8.1501379d-04 2P- 3P- -3.9739464d+01 -3.9572825d+00 ------------ ------------ *** Large Component *** 1 3.1991561d-04 1.2015770d-04 2 1.7239274d-03 6.4651587d-04 3 9.1517549d-03 3.4761125d-03 4 4.0212848d-02 1.5371011d-02 5 1.3363749d-01 5.3327571d-02 6 3.0691354d-01 1.2708902d-01 7 4.1940028d-01 1.8948968d-01 8 2.4703346d-01 2.5199232d-02 9 3.5369206d-02 -4.0957319d-01 10 6.3935406d-05 -5.3661726d-01 11 6.3637196d-04 -1.8925797d-01 *** Small Component *** 12 1.0623018d-04 4.0060846d-05 13 5.6822653d-04 2.1290513d-04 14 2.0577759d-03 7.8216037d-04 15 5.7043097d-03 2.1800605d-03 16 1.2094767d-02 4.8274910d-03 17 1.8178989d-02 7.5295699d-03 18 1.6578061d-02 7.4961341d-03 19 6.5852174d-03 6.6933020d-04 20 5.9056217d-04 -7.1484943d-03 21 -8.5084481d-06 -6.0465713d-03 22 -7.0591666d-06 -1.3275921d-03 2P+ 3P+ -3.8850735d+01 -3.8366878d+00 ------------ ------------ *** Large Component *** 1 3.6328544d-04 1.3664436d-04 2 3.0717974d-03 1.1560940d-03 3 1.6613164d-02 6.3254406d-03 4 6.5288039d-02 2.5314389d-02 5 1.8592006d-01 7.5271826d-02 6 3.5620955d-01 1.5173205d-01 7 3.8505320d-01 1.7007220d-01 8 1.6122912d-01 -7.3570135d-02 9 1.5067432d-02 -4.5706062d-01 10 1.3059477d-03 -4.7995711d-01 11 1.5030782d-04 -1.4259887d-01 *** Small Component *** 12 2.3252204d-04 8.7356530d-05 13 1.0059536d-03 3.7809035d-04 14 3.1457080d-03 1.1963255d-03 15 7.6638474d-03 2.9682286d-03 16 1.4152307d-02 5.7243721d-03 17 1.8090681d-02 7.6998600d-03 18 1.3295433d-02 5.8691572d-03 19 3.8071350d-03 -1.7332459d-03 20 2.3804327d-04 -7.2158668d-03 21 1.3546124d-05 -4.9680554d-03 22 9.7421936d-07 -9.3058087d-04 3D- -7.7046556d-01 ------------ *** Large Component *** 1 9.7680990d-04 2 8.3805018d-03 3 3.9067969d-02 4 1.1989459d-01 5 2.4506930d-01 6 3.3318094d-01 7 3.2560367d-01 8 2.2209893d-01 9 7.5523196d-02 *** Small Component *** 10 1.6068433d-04 11 7.8092177d-04 12 2.2587302d-03 13 4.5117411d-03 14 6.1765195d-03 15 5.6456566d-03 16 3.6568172d-03 17 1.6100572d-03 18 3.3595243d-04 3D+ -7.5429380d-01 ------------ *** Large Component *** 1 1.0243267d-03 2 8.7796660d-03 3 4.0358318d-02 4 1.2224763d-01 5 2.4637373d-01 6 3.3227977d-01 7 3.2394956d-01 8 2.2078999d-01 9 7.5162369d-02 *** Small Component *** 10 1.7060005d-04 11 8.0663663d-04 12 2.2968554d-03 13 4.5330237d-03 14 6.1267810d-03 15 5.5581784d-03 16 3.5923405d-03 17 1.5804987d-03 18 3.3037862d-04 * Radial Moments Sym Orb S+ 1 1.88343d+03 3.02321d+01 5.02808d-02 3.40174d-03 2.89867d-04 2.98625d-05 2 1.88954d+02 6.65231d+00 2.24974d-01 5.97744d-02 1.81390d-02 6.22800d-03 3 2.80909d+01 2.08571d+00 6.80444d-01 5.34458d-01 4.71421d-01 4.64582d-01 4 1.29481d+00 4.51060d-01 2.84618d+00 9.51214d+00 3.66789d+01 1.60978d+02 P- 1 6.09091d+01 6.57636d+00 1.95777d-01 4.70810d-02 1.34877d-02 4.50554d-03 2 8.63106d+00 1.94657d+00 7.08354d-01 5.92033d-01 5.67015d-01 6.17551d-01 P+ 1 5.64349d+01 6.42210d+00 1.99119d-01 4.85737d-02 1.40977d-02 4.76767d-03 2 8.01204d+00 1.91119d+00 7.18518d-01 6.09229d-01 5.92381d-01 6.55898d-01 D- 1 3.21575d+00 1.53190d+00 8.75326d-01 1.00691d+00 1.48621d+00 2.73615d+00 D+ 1 3.16449d+00 1.51979d+00 8.83089d-01 1.02605d+00 1.53127d+00 2.85240d+00 ******************************************************************************