Ba [Xe]6s(2) 26s23/20p16/16d Nucleus Model : Gaussian Charge Distribution Nuclear Charge = 56.0 Atomic Mass = 138.0 Parameter Alpha = 1.756501E+08 Speed of Light = 137.0359895 S+ P- P+ D- D+ Number of Closed Shells 6 4 4 2 2 Open Shells 0 0 0 0 0 ENERGIES Total Energy = -8.135644389638120E+03 Mass Energy = -8.135028272509174E+03 Kinetic Energy = 1.681940199863474E+04 Potential Energy = -1.682001811576368E+04 SINGLE-FAMILY EXPONENT BASIS SET Exponent S+ P- P+ D- D+ 5.8398628585E+07 o 1.2464479309E+07 o o 3.2773633174E+06 o o 9.6468377230E+05 o o 3.1160959516E+05 o o o 1.0858770456E+05 o o o 4.0448400640E+04 o o o 1.5954508537E+04 o o o o o 6.6177782013E+03 o o o o o 2.8713738984E+03 o o o o o 1.2971171272E+03 o o o o o 6.0769527175E+02 o o o o o 2.9377202637E+02 o o o o o 1.4602386588E+02 o o o o o 7.4562699270E+01 o o o o o 3.8558558118E+01 o o o o o 2.0148592446E+01 o o o o o 1.0693108344E+01 o o o o o 5.5590264676E+00 o o o o o 2.8361178914E+00 o o o o o 1.4223998165E+00 o o o o o 6.7838375122E-01 o o o o o 3.0692098522E-01 o o o o o 1.2702329698E-01 o o o 4.9700759215E-02 o 2.0126786215E-02 o NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 5.8398628585E+07 1.0000000000E+00 1.0000000000E+00 2 1.2464479309E+07 1.0000000000E+00 1.0000000000E+00 3 3.2773633174E+06 1.0000000000E+00 1.0000000000E+00 4 9.6468377230E+05 1.0000000000E+00 1.0000000000E+00 5 3.1160959516E+05 1.0000000000E+00 1.0000000000E+00 6 1.0858770456E+05 1.0000000000E+00 1.0000000000E+00 7 4.0448400640E+04 1.0000000000E+00 1.0000000000E+00 8 1.5954508537E+04 1.0000000000E+00 1.0000000000E+00 9 6.6177782013E+03 1.0000000000E+00 1.0000000000E+00 10 2.8713738984E+03 1.0000000000E+00 1.0000000000E+00 11 1.2971171272E+03 1.0000000000E+00 1.0000000000E+00 12 6.0769527175E+02 1.0000000000E+00 1.0000000000E+00 13 2.9377202637E+02 1.0000000000E+00 1.0000000000E+00 14 1.4602386588E+02 1.0000000000E+00 1.0000000000E+00 15 7.4562699270E+01 1.0000000000E+00 1.0000000000E+00 16 3.8558558118E+01 1.0000000000E+00 1.0000000000E+00 17 2.0148592446E+01 1.0000000000E+00 1.0000000000E+00 18 1.0693108344E+01 1.0000000000E+00 1.0000000000E+00 19 5.5590264676E+00 1.0000000000E+00 1.0000000000E+00 20 2.8361178914E+00 1.0000000000E+00 1.0000000000E+00 21 1.4223998165E+00 1.0000000000E+00 1.0000000000E+00 22 6.7838375122E-01 1.0000000000E+00 1.0000000000E+00 23 3.0692098522E-01 1.0000000000E+00 1.0000000000E+00 24 1.2702329698E-01 1.0000000000E+00 1.0000000000E+00 25 4.9700759215E-02 1.0000000000E+00 1.0000000000E+00 26 2.0126786215E-02 1.0000000000E+00 1.0000000000E+00 P- 1 1.2464479309E+07 1.0000000000E+00 1.0000000000E+00 2 3.2773633174E+06 1.0000000000E+00 1.0000000000E+00 3 9.6468377230E+05 1.0000000000E+00 1.0000000000E+00 4 3.1160959516E+05 1.0000000000E+00 1.0000000000E+00 5 1.0858770456E+05 1.0000000000E+00 1.0000000000E+00 6 4.0448400640E+04 1.0000000000E+00 1.0000000000E+00 7 1.5954508537E+04 1.0000000000E+00 1.0000000000E+00 8 6.6177782013E+03 1.0000000000E+00 1.0000000000E+00 9 2.8713738984E+03 1.0000000000E+00 1.0000000000E+00 10 1.2971171272E+03 1.0000000000E+00 1.0000000000E+00 11 6.0769527175E+02 1.0000000000E+00 1.0000000000E+00 12 2.9377202637E+02 1.0000000000E+00 1.0000000000E+00 13 1.4602386588E+02 1.0000000000E+00 1.0000000000E+00 14 7.4562699270E+01 1.0000000000E+00 1.0000000000E+00 15 3.8558558118E+01 1.0000000000E+00 1.0000000000E+00 16 2.0148592446E+01 1.0000000000E+00 1.0000000000E+00 17 1.0693108344E+01 1.0000000000E+00 1.0000000000E+00 18 5.5590264676E+00 1.0000000000E+00 1.0000000000E+00 19 2.8361178914E+00 1.0000000000E+00 1.0000000000E+00 20 1.4223998165E+00 1.0000000000E+00 1.0000000000E+00 21 6.7838375122E-01 1.0000000000E+00 1.0000000000E+00 22 3.0692098522E-01 1.0000000000E+00 1.0000000000E+00 23 1.2702329698E-01 1.0000000000E+00 1.0000000000E+00 P+ 1 3.1160959516E+05 1.0000000000E+00 1.0000000000E+00 2 1.0858770456E+05 1.0000000000E+00 1.0000000000E+00 3 4.0448400640E+04 1.0000000000E+00 1.0000000000E+00 4 1.5954508537E+04 1.0000000000E+00 1.0000000000E+00 5 6.6177782013E+03 1.0000000000E+00 1.0000000000E+00 6 2.8713738984E+03 1.0000000000E+00 1.0000000000E+00 7 1.2971171272E+03 1.0000000000E+00 1.0000000000E+00 8 6.0769527175E+02 1.0000000000E+00 1.0000000000E+00 9 2.9377202637E+02 1.0000000000E+00 1.0000000000E+00 10 1.4602386588E+02 1.0000000000E+00 1.0000000000E+00 11 7.4562699270E+01 1.0000000000E+00 1.0000000000E+00 12 3.8558558118E+01 1.0000000000E+00 1.0000000000E+00 13 2.0148592446E+01 1.0000000000E+00 1.0000000000E+00 14 1.0693108344E+01 1.0000000000E+00 1.0000000000E+00 15 5.5590264676E+00 1.0000000000E+00 1.0000000000E+00 16 2.8361178914E+00 1.0000000000E+00 1.0000000000E+00 17 1.4223998165E+00 1.0000000000E+00 1.0000000000E+00 18 6.7838375122E-01 1.0000000000E+00 1.0000000000E+00 19 3.0692098522E-01 1.0000000000E+00 1.0000000000E+00 20 1.2702329698E-01 1.0000000000E+00 1.0000000000E+00 D- 1 1.5954508537E+04 1.0000000000E+00 1.0000000000E+00 2 6.6177782013E+03 1.0000000000E+00 1.0000000000E+00 3 2.8713738984E+03 1.0000000000E+00 1.0000000000E+00 4 1.2971171272E+03 1.0000000000E+00 1.0000000000E+00 5 6.0769527175E+02 1.0000000000E+00 1.0000000000E+00 6 2.9377202637E+02 1.0000000000E+00 1.0000000000E+00 7 1.4602386588E+02 1.0000000000E+00 1.0000000000E+00 8 7.4562699270E+01 1.0000000000E+00 1.0000000000E+00 9 3.8558558118E+01 1.0000000000E+00 1.0000000000E+00 10 2.0148592446E+01 1.0000000000E+00 1.0000000000E+00 11 1.0693108344E+01 1.0000000000E+00 1.0000000000E+00 12 5.5590264676E+00 1.0000000000E+00 1.0000000000E+00 13 2.8361178914E+00 1.0000000000E+00 1.0000000000E+00 14 1.4223998165E+00 1.0000000000E+00 1.0000000000E+00 15 6.7838375122E-01 1.0000000000E+00 1.0000000000E+00 16 3.0692098522E-01 1.0000000000E+00 1.0000000000E+00 D+ 1 1.5954508537E+04 1.0000000000E+00 1.0000000000E+00 2 6.6177782013E+03 1.0000000000E+00 1.0000000000E+00 3 2.8713738984E+03 1.0000000000E+00 1.0000000000E+00 4 1.2971171272E+03 1.0000000000E+00 1.0000000000E+00 5 6.0769527175E+02 1.0000000000E+00 1.0000000000E+00 6 2.9377202637E+02 1.0000000000E+00 1.0000000000E+00 7 1.4602386588E+02 1.0000000000E+00 1.0000000000E+00 8 7.4562699270E+01 1.0000000000E+00 1.0000000000E+00 9 3.8558558118E+01 1.0000000000E+00 1.0000000000E+00 10 2.0148592446E+01 1.0000000000E+00 1.0000000000E+00 11 1.0693108344E+01 1.0000000000E+00 1.0000000000E+00 12 5.5590264676E+00 1.0000000000E+00 1.0000000000E+00 13 2.8361178914E+00 1.0000000000E+00 1.0000000000E+00 14 1.4223998165E+00 1.0000000000E+00 1.0000000000E+00 15 6.7838375122E-01 1.0000000000E+00 1.0000000000E+00 16 3.0692098522E-01 1.0000000000E+00 1.0000000000E+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ -1.3838343E+03 -2.2257725E+02 -4.8651514E+01 -1.0257179E+01 -1.6034656E+00 -1.6310779E-01 ------------ ------------ ------------ ------------ ------------ ------------ *** Large-Component *** 1 4.8558033E-05 -1.7076644E-05 -7.7309000E-06 -3.5983085E-06 -1.4170659E-06 3.9518021E-07 2 1.4552981E-04 -5.1322372E-05 -2.3242654E-05 -1.0818745E-05 -4.2604098E-06 1.1878757E-06 3 3.8459031E-04 -1.3616168E-04 -6.1705439E-05 -2.8727084E-05 -1.1313948E-05 3.1554342E-06 4 9.5907795E-04 -3.4149463E-04 -1.5486700E-04 -7.2106252E-05 -2.8396245E-05 7.9165079E-06 5 2.3819347E-03 -8.5430759E-04 -3.8790836E-04 -1.8067119E-04 -7.1165885E-05 1.9851634E-05 6 5.9077388E-03 -2.1374111E-03 -9.7150294E-04 -4.5254146E-04 -1.7822312E-04 4.9675660E-05 7 1.4597215E-02 -5.3416352E-03 -2.4328374E-03 -1.1338992E-03 -4.4674031E-04 1.2465669E-04 8 3.5333124E-02 -1.3154191E-02 -6.0038106E-03 -2.7990756E-03 -1.1024551E-03 3.0718235E-04 9 8.1089829E-02 -3.1182189E-02 -1.4311822E-02 -6.6820358E-03 -2.6339220E-03 7.3533124E-04 10 1.6719376E-01 -6.8563217E-02 -3.1760309E-02 -1.4853929E-02 -5.8534615E-03 1.6301083E-03 11 2.8179929E-01 -1.3155968E-01 -6.2305188E-02 -2.9294083E-02 -1.1567836E-02 3.2335758E-03 12 3.2632257E-01 -1.9141160E-01 -9.4107949E-02 -4.4579814E-02 -1.7604972E-02 4.8928792E-03 13 1.9149410E-01 -1.2776059E-01 -6.6238139E-02 -3.1874220E-02 -1.2692626E-02 3.5934630E-03 14 3.3241743E-02 2.0488412E-01 1.3989515E-01 7.1372662E-02 2.8803252E-02 -8.1831137E-03 15 1.7760127E-03 5.5115909E-01 4.8618116E-01 2.6258098E-01 1.0645125E-01 -2.9518141E-02 16 -7.1951870E-04 3.6700732E-01 4.2953488E-01 2.5378752E-01 1.0649137E-01 -3.0625254E-02 17 5.8103287E-04 5.6888278E-02 -3.7200158E-01 -2.7913107E-01 -1.2441665E-01 3.6740780E-02 18 -4.9845713E-04 3.6796000E-03 -7.8899113E-01 -9.1844659E-01 -4.4108576E-01 1.2381405E-01 19 3.1704377E-04 -1.2692759E-03 -2.3682558E-01 -1.6284431E-01 -6.6821935E-02 2.4119061E-02 20 -1.8540812E-04 5.8215715E-04 -1.0737125E-02 9.3665908E-01 6.5430365E-01 -2.0914360E-01 21 1.0509073E-04 -4.5510851E-04 -1.5893825E-03 5.0733840E-01 6.4947030E-01 -2.0199369E-01 22 -5.2081726E-05 2.2499443E-04 2.5139993E-04 1.9496755E-02 -5.1880840E-01 1.8063890E-01 23 2.3564029E-05 -9.6789558E-05 4.3229694E-05 5.8663606E-03 -8.5655815E-01 4.9000201E-01 24 -1.0094064E-05 4.3371467E-05 7.2645319E-06 -1.9575389E-03 -1.2057072E-01 1.7310769E-01 25 4.0963844E-06 -1.7538007E-05 8.6374657E-07 8.6045106E-04 6.0134235E-03 -7.2851946E-01 26 -1.1646343E-06 4.9921157E-06 -4.0384775E-07 -2.4783269E-04 -1.1904180E-03 -5.4045993E-01 *** Small-Component *** 27 8.6928544E-05 -3.0509478E-05 -1.3809463E-05 -6.4275004E-06 -2.5314413E-06 7.0616884E-07 28 3.2838154E-04 -1.1525755E-04 -5.2156313E-05 -2.4272296E-05 -9.5573322E-06 2.6640170E-06 29 8.0196559E-04 -2.8159808E-04 -1.2747065E-04 -5.9331712E-05 -2.3368014E-05 6.5191214E-06 30 1.7840916E-03 -6.2678723E-04 -2.8366208E-04 -1.3201037E-04 -5.1977995E-05 1.4486432E-05 31 3.6837028E-03 -1.2960474E-03 -5.8688514E-04 -2.7319340E-04 -1.0760452E-04 3.0023694E-05 32 7.2001462E-03 -2.5402878E-03 -1.1503259E-03 -5.3539545E-04 -2.1080278E-04 5.8741042E-05 33 1.3333574E-02 -4.7354651E-03 -2.1476021E-03 -1.0000584E-03 -3.9395213E-04 1.0994532E-04 34 2.3339340E-02 -8.4064626E-03 -3.8186052E-03 -1.7784428E-03 -7.0027989E-04 1.9508580E-04 35 3.7842083E-02 -1.4061596E-02 -6.4230243E-03 -2.9957783E-03 -1.1806481E-03 3.2963769E-04 36 5.4491600E-02 -2.1601947E-02 -9.9599401E-03 -4.6534700E-03 -1.8333505E-03 5.1050359E-04 37 6.3960816E-02 -2.8912557E-02 -1.3635095E-02 -6.4050725E-03 -2.5288198E-03 7.0690577E-04 38 5.1750006E-02 -2.9482255E-02 -1.4447502E-02 -6.8393032E-03 -2.7005039E-03 7.5050433E-04 39 2.1341982E-02 -1.3984223E-02 -7.2529842E-03 -3.4901897E-03 -1.3897219E-03 3.9336114E-04 40 2.6245472E-03 1.5470598E-02 1.0497020E-02 5.3485944E-03 2.1580249E-03 -6.1323055E-04 41 9.9894323E-05 3.0116057E-02 2.6445105E-02 1.4271833E-02 5.7849686E-03 -1.6040608E-03 42 -2.9406877E-05 1.4464152E-02 1.6880079E-02 9.9705136E-03 4.1832286E-03 -1.2029523E-03 43 1.7224866E-05 1.6215658E-03 -1.0530964E-02 -7.8908365E-03 -3.5161066E-03 1.0383971E-03 44 -1.0741446E-05 7.6603371E-05 -1.6315656E-02 -1.8975634E-02 -9.1120336E-03 2.5577431E-03 45 4.9463420E-06 -1.9165521E-05 -3.5328969E-03 -2.4316012E-03 -9.9893434E-04 3.6033137E-04 46 -2.0758139E-06 6.3211339E-06 -1.1426946E-04 9.9693955E-03 6.9627106E-03 -2.2255159E-03 47 8.3657464E-07 -3.4934272E-06 -1.2039588E-05 3.8246242E-03 4.8953012E-03 -1.5225077E-03 48 -2.8858141E-07 1.1994758E-06 1.3335781E-06 1.0155530E-04 -2.7003305E-03 9.4016939E-04 49 8.8954793E-08 -3.5074936E-07 1.4085273E-07 2.0521054E-05 -2.9990202E-03 1.7155649E-03 50 -2.5030258E-08 1.0249868E-07 2.0851320E-08 -4.4005265E-06 -2.7156988E-04 3.8990322E-04 51 6.6007256E-09 -2.6655440E-08 -6.7937317E-10 1.2084470E-06 8.4690620E-06 -1.0264030E-03 52 -1.2763547E-09 5.0705283E-09 2.3554387E-10 -2.2094391E-07 -1.0662084E-06 -4.8456062E-04 2P- 3P- 4P- 5P- -2.0908779E+02 -4.2956440E+01 -8.0990126E+00 -9.5633169E-01 ------------ ------------ ------------ ------------ *** Large-Component *** 1 2.5892359E-05 -1.2261012E-05 -5.5726252E-06 2.0119670E-06 2 4.5188170E-05 -2.1398648E-05 -9.7247747E-06 3.5106663E-06 3 1.1904522E-04 -5.6384560E-05 -2.5629455E-05 9.2541506E-06 4 2.4032735E-04 -1.1384544E-04 -5.1735981E-05 1.8674579E-05 5 5.1942619E-04 -2.4627644E-04 -1.1199047E-04 4.0448450E-05 6 1.0871623E-03 -5.1594312E-04 -2.3447964E-04 8.4610961E-05 7 2.4397960E-03 -1.1617364E-03 -5.2897763E-04 1.9118960E-04 8 5.8579556E-03 -2.7999257E-03 -1.2737316E-03 4.5948047E-04 9 1.5172956E-02 -7.3209708E-03 -3.3439799E-03 1.2098696E-03 10 4.0117753E-02 -1.9621835E-02 -8.9664673E-03 3.2364290E-03 11 1.0038365E-01 -5.0550734E-02 -2.3303134E-02 8.4482304E-03 12 2.1362688E-01 -1.1211621E-01 -5.1981476E-02 1.8808163E-02 13 3.3657384E-01 -1.8697274E-01 -8.8299090E-02 3.2204079E-02 14 3.2100700E-01 -1.6079548E-01 -7.2424848E-02 2.5865790E-02 15 1.4014724E-01 1.1292505E-01 8.1874474E-02 -3.1474471E-02 16 1.7578398E-02 4.7604880E-01 3.3209937E-01 -1.3188646E-01 17 1.2758088E-03 4.3174148E-01 3.1282838E-01 -1.1966087E-01 18 -4.7895933E-04 1.1158009E-01 -2.6342566E-01 1.4202489E-01 19 1.5985303E-04 5.2637792E-03 -6.4339393E-01 3.6580617E-01 20 -1.4687064E-04 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