Lanthanum [Xe]6s(2)5d(1) Nuclear Charge = 57.0000000000 Atomic Mass = 139.0000000000 Nuclear Radius = 1.195554d-04 Speed of Light = 137.0359895000 S+ P- P+ D- D+ Number of Closed Shells 6 4 4 2 2 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 = -8.49364157972364d+03 Mass Energy = -8.49295259032802d+03 Kinetic Energy = 1.75818237956915d+04 Potential Energy = -1.75825127850871d+04 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 4.7491087487d+07 1.0000000000d+00 1.0000000000d+00 2 1.0384082510d+07 1.0000000000d+00 1.0000000000d+00 3 2.9626420361d+06 1.0000000000d+00 1.0000000000d+00 4 9.3610199759d+05 1.0000000000d+00 1.0000000000d+00 5 3.2200336888d+05 1.0000000000d+00 1.0000000000d+00 6 1.1823142867d+05 1.0000000000d+00 1.0000000000d+00 7 4.6010733667d+04 1.0000000000d+00 1.0000000000d+00 8 1.8834402967d+04 1.0000000000d+00 1.0000000000d+00 9 8.0649781885d+03 1.0000000000d+00 1.0000000000d+00 10 3.5940796552d+03 1.0000000000d+00 1.0000000000d+00 11 1.6585826321d+03 1.0000000000d+00 1.0000000000d+00 12 7.8853482416d+02 1.0000000000d+00 1.0000000000d+00 13 3.8317119680d+02 1.0000000000d+00 1.0000000000d+00 14 1.8563133810d+02 1.0000000000d+00 1.0000000000d+00 15 9.4416251933d+01 1.0000000000d+00 1.0000000000d+00 16 4.8187248825d+01 1.0000000000d+00 1.0000000000d+00 17 2.3549868391d+01 1.0000000000d+00 1.0000000000d+00 18 1.2856016495d+01 1.0000000000d+00 1.0000000000d+00 19 6.8086151608d+00 1.0000000000d+00 1.0000000000d+00 20 3.3059943298d+00 1.0000000000d+00 1.0000000000d+00 21 1.6712875213d+00 1.0000000000d+00 1.0000000000d+00 22 5.8022262481d-01 1.0000000000d+00 1.0000000000d+00 23 2.6762979194d-01 1.0000000000d+00 1.0000000000d+00 24 5.4750358814d-02 1.0000000000d+00 1.0000000000d+00 25 2.2812467619d-02 1.0000000000d+00 1.0000000000d+00 P- 1 3.6314362401d+06 1.0000000000d+00 1.0000000000d+00 2 5.3621458586d+05 1.0000000000d+00 1.0000000000d+00 3 1.1237274818d+05 1.0000000000d+00 1.0000000000d+00 4 2.8973527980d+04 1.0000000000d+00 1.0000000000d+00 5 8.7622434223d+03 1.0000000000d+00 1.0000000000d+00 6 3.0276776062d+03 1.0000000000d+00 1.0000000000d+00 7 1.1674285952d+03 1.0000000000d+00 1.0000000000d+00 8 4.9068926890d+02 1.0000000000d+00 1.0000000000d+00 9 2.1986495639d+02 1.0000000000d+00 1.0000000000d+00 10 1.0322780282d+02 1.0000000000d+00 1.0000000000d+00 11 4.9912531753d+01 1.0000000000d+00 1.0000000000d+00 12 2.3736154028d+01 1.0000000000d+00 1.0000000000d+00 13 1.1661213881d+01 1.0000000000d+00 1.0000000000d+00 14 5.3342751332d+00 1.0000000000d+00 1.0000000000d+00 15 2.5447986956d+00 1.0000000000d+00 1.0000000000d+00 16 1.1278344420d+00 1.0000000000d+00 1.0000000000d+00 17 4.9433377126d-01 1.0000000000d+00 1.0000000000d+00 18 1.9656280398d-01 1.0000000000d+00 1.0000000000d+00 P+ 1 1.6078318191d+05 1.0000000000d+00 1.0000000000d+00 2 3.4608469564d+04 1.0000000000d+00 1.0000000000d+00 3 1.0520562565d+04 1.0000000000d+00 1.0000000000d+00 4 3.8332354062d+03 1.0000000000d+00 1.0000000000d+00 5 1.5681706422d+03 1.0000000000d+00 1.0000000000d+00 6 6.9630132296d+02 1.0000000000d+00 1.0000000000d+00 7 3.2860194973d+02 1.0000000000d+00 1.0000000000d+00 8 1.6208751169d+02 1.0000000000d+00 1.0000000000d+00 9 8.2696210800d+01 1.0000000000d+00 1.0000000000d+00 10 4.2919330469d+01 1.0000000000d+00 1.0000000000d+00 11 2.2124618872d+01 1.0000000000d+00 1.0000000000d+00 12 1.1697467714d+01 1.0000000000d+00 1.0000000000d+00 13 6.0836029579d+00 1.0000000000d+00 1.0000000000d+00 14 3.1153370119d+00 1.0000000000d+00 1.0000000000d+00 15 1.5783557909d+00 1.0000000000d+00 1.0000000000d+00 16 7.0248683124d-01 1.0000000000d+00 1.0000000000d+00 17 3.2153685364d-01 1.0000000000d+00 1.0000000000d+00 18 1.3261862066d-01 1.0000000000d+00 1.0000000000d+00 D- 1 7.9324826411d+03 1.0000000000d+00 1.0000000000d+00 2 2.0229109568d+03 1.0000000000d+00 1.0000000000d+00 3 7.1368404116d+02 1.0000000000d+00 1.0000000000d+00 4 2.9707672124d+02 1.0000000000d+00 1.0000000000d+00 5 1.3614919855d+02 1.0000000000d+00 1.0000000000d+00 6 6.6354506441d+01 1.0000000000d+00 1.0000000000d+00 7 3.3520691582d+01 1.0000000000d+00 1.0000000000d+00 8 1.7295995349d+01 1.0000000000d+00 1.0000000000d+00 9 9.0030454636d+00 1.0000000000d+00 1.0000000000d+00 10 4.6163240447d+00 1.0000000000d+00 1.0000000000d+00 11 2.3141076619d+00 1.0000000000d+00 1.0000000000d+00 12 1.1111895685d+00 1.0000000000d+00 1.0000000000d+00 13 4.5520766262d-01 1.0000000000d+00 1.0000000000d+00 14 1.7770435324d-01 1.0000000000d+00 1.0000000000d+00 15 6.3401176845d-02 1.0000000000d+00 1.0000000000d+00 D+ 1 4.2836314169d+03 1.0000000000d+00 1.0000000000d+00 2 1.2690534133d+03 1.0000000000d+00 1.0000000000d+00 3 4.8915118009d+02 1.0000000000d+00 1.0000000000d+00 4 2.1593939766d+02 1.0000000000d+00 1.0000000000d+00 5 1.0316230295d+02 1.0000000000d+00 1.0000000000d+00 6 5.1933730630d+01 1.0000000000d+00 1.0000000000d+00 7 2.6849588687d+01 1.0000000000d+00 1.0000000000d+00 8 1.4164530031d+01 1.0000000000d+00 1.0000000000d+00 9 7.4728196797d+00 1.0000000000d+00 1.0000000000d+00 10 3.8670586251d+00 1.0000000000d+00 1.0000000000d+00 11 1.9694675147d+00 1.0000000000d+00 1.0000000000d+00 12 9.5923177858d-01 1.0000000000d+00 1.0000000000d+00 13 3.9789156956d-01 1.0000000000d+00 1.0000000000d+00 14 1.5801830927d-01 1.0000000000d+00 1.0000000000d+00 15 5.7818986483d-02 1.0000000000d+00 1.0000000000d+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ -1.4388969d+03 -2.3297746d+02 -5.1526271d+01 -1.1132321d+01 -1.8202651d+00 -1.7946600d-01 ------------ ------------ ------------ ------------ ------------ ------------ *** Large Component *** 1 6.5512202d-05 -2.3135503d-05 -1.0511159d-05 4.9374311d-06 -2.0050047d-06 -5.8079235d-07 2 1.7099927d-04 -6.0579059d-05 -2.7537648d-05 1.2939147d-05 -5.2531921d-06 -1.5215227d-06 3 4.2109971d-04 -1.4975708d-04 -6.8107205d-05 3.1995980d-05 -1.2995428d-05 -3.7646810d-06 4 9.9008956d-04 -3.5413239d-04 -1.6121438d-04 7.5783439d-05 -3.0764370d-05 -8.9098837d-06 5 2.3322032d-03 -8.4002952d-04 -3.8272200d-04 1.7983887d-04 -7.3066543d-05 -2.1169529d-05 6 5.5007018d-03 -1.9982635d-03 -9.1183686d-04 4.2895070d-04 -1.7409920d-04 -5.0415484d-05 7 1.2971560d-02 -4.7629648d-03 -2.1759714d-03 1.0228014d-03 -4.1576983d-04 -1.2048585d-04 8 3.0138593d-02 -1.1241729d-02 -5.1508098d-03 2.4260642d-03 -9.8440068d-04 -2.8500542d-04 9 6.7246048d-02 -2.5784848d-02 -1.1856190d-02 5.5785009d-03 -2.2697051d-03 -6.5795444d-04 10 1.3811845d-01 -5.5853651d-02 -2.5920888d-02 1.2249967d-02 -4.9698827d-03 -1.4385024d-03 11 2.4291306d-01 -1.0904063d-01 -5.1395608d-02 2.4295417d-02 -9.9081977d-03 -2.8743437d-03 12 3.2002288d-01 -1.7417328d-01 -8.4982878d-02 4.0672088d-02 -1.6506900d-02 -4.7748090d-03 13 2.4803172d-01 -1.6951807d-01 -8.6509489d-02 4.1437773d-02 -1.7085552d-02 -4.9759348d-03 14 7.1389967d-02 7.6982385d-02 5.2593555d-02 -2.6157648d-02 1.1228293d-02 3.3182346d-03 15 6.4467509d-04 4.9440779d-01 4.0189371d-01 -2.1716450d-01 8.9846489d-02 2.6011844d-02 16 1.7215033d-03 4.8031816d-01 5.3240719d-01 -3.0451405d-01 1.3179885d-01 3.8750513d-02 17 -1.1547851d-03 1.1411369d-01 -1.5290534d-01 1.0179709d-01 -5.0188612d-02 -1.5465159d-02 18 7.5789370d-04 -4.8308693d-03 -8.0929556d-01 8.8436657d-01 -4.2544058d-01 -1.2549136d-01 19 -4.3305485d-04 3.6182725d-03 -3.5972806d-01 4.0803631d-01 -2.1915739d-01 -6.8388057d-02 20 2.1529524d-04 -1.6455731d-03 -2.7250597d-02 -8.6092797d-01 6.4091054d-01 2.0803004d-01 21 -8.8070981d-05 5.2779231d-04 -3.6242789d-04 -6.4101168d-01 6.8990369d-01 2.3334312d-01 22 2.8881924d-05 -1.6685516d-04 -5.2489349d-05 -3.7497323d-02 -7.8435832d-01 -3.4522580d-01 23 -1.2613669d-05 7.6714405d-05 1.1264621d-04 5.5388102d-03 -6.3804827d-01 -4.5665804d-01 24 3.1814172d-06 -1.8700348d-05 -1.5582151d-05 -1.1942701d-03 -2.0294027d-02 7.0209590d-01 25 -1.4030536d-06 8.2522079d-06 7.0649136d-06 5.0448763d-04 5.6289523d-03 5.1674809d-01 *** Small Component *** 26 1.1510816d-04 -4.0558476d-05 -1.8419074d-05 8.6491340d-06 -3.5133726d-06 -1.0178852d-06 27 3.8515212d-04 -1.3572385d-04 -6.1653564d-05 2.8971787d-05 -1.1757991d-05 -3.4049911d-06 28 8.5571839d-04 -3.0166724d-04 -1.3700118d-04 6.4323468d-05 -2.6134105d-05 -7.5722304d-06 29 1.8198519d-03 -6.4193773d-04 -2.9166784d-04 1.3708819d-04 -5.5623662d-05 -1.6106214d-05 30 3.5972556d-03 -1.2706296d-03 -5.7718995d-04 2.7096739d-04 -1.1011771d-04 -3.1909562d-05 31 6.8172091d-03 -2.4144321d-03 -1.0977670d-03 5.1613802d-04 -2.0937789d-04 -6.0619768d-05 32 1.2300957d-02 -4.3822349d-03 -1.9931295d-03 9.3575219d-04 -3.8041279d-04 -1.1025148d-04 33 2.1135990d-02 -7.6227813d-03 -3.4760055d-03 1.6357965d-03 -6.6343540d-04 -1.9205057d-04 34 3.4024229d-02 -1.2594545d-02 -5.7619917d-03 2.7077780d-03 -1.1016322d-03 -3.1936242d-04 35 4.9729805d-02 -1.9413621d-02 -8.9658319d-03 4.2331169d-03 -1.7167808d-03 -4.9686265d-04 36 6.1842104d-02 -2.6833967d-02 -1.2590650d-02 5.9455498d-03 -2.4244116d-03 -7.0332221d-04 37 5.7558271d-02 -3.0354328d-02 -1.4754159d-02 7.0557965d-03 -2.8629772d-03 -8.2810642d-04 38 3.1519675d-02 -2.1014646d-02 -1.0707271d-02 5.1272622d-03 -2.1137579d-03 -6.1557645d-04 39 6.3577769d-03 6.3978304d-03 4.3358114d-03 -2.1502192d-03 9.2406395d-04 2.7325999d-04 40 4.0016096d-05 3.0346722d-02 2.4542716d-02 -1.3249587d-02 5.4804109d-03 1.5865799d-03 41 7.8495675d-05 2.1153166d-02 2.3362494d-02 -1.3356643d-02 5.7802118d-03 1.6994054d-03 42 -3.6918931d-05 3.5185166d-03 -4.6548067d-03 3.0893657d-03 -1.5235366d-03 -4.6961162d-04 43 1.7993667d-05 -1.1052394d-04 -1.8348839d-02 2.0030055d-02 -9.6342387d-03 -2.8417343d-03 44 -7.4930485d-06 6.0172394d-05 -5.9378576d-03 6.7339525d-03 -3.6171115d-03 -1.1286784d-03 45 2.6051946d-06 -1.9094509d-05 -3.1382702d-04 -9.8920373d-03 7.3624565d-03 2.3896558d-03 46 -7.6325193d-07 4.3742617d-06 -2.8096840d-06 -5.2384083d-03 5.6369340d-03 1.9065562d-03 47 1.4958624d-07 -8.1980190d-07 -3.0219648d-07 -1.8050900d-04 -3.7757121d-03 -1.6617726d-03 48 -4.5056675d-08 2.5735958d-07 3.8996869d-07 1.8094728d-05 -2.0861022d-03 -1.4929996d-03 49 5.4514049d-09 -2.9114324d-08 -2.8535337d-08 -1.7616651d-06 -3.0006899d-05 1.0382104d-03 50 -1.6559747d-09 8.5322248d-09 9.3221444d-09 4.7940500d-07 5.3714242d-06 4.9324455d-04 2P- 3P- 4P- 5P- -2.1912903d+02 -4.5655954d+01 -8.8828295d+00 -1.1213017d+00 ------------ ------------ ------------ ------------ *** Large Component *** 1 8.7374108d-05 -4.1555723d-05 -1.9104056d-05 7.1783324d-06 2 2.7434787d-04 -1.3053201d-04 -6.0005257d-05 2.2543129d-05 3 7.6913888d-04 -3.6613135d-04 -1.6838614d-04 6.3292550d-05 4 2.1000444d-03 -1.0026350d-03 -4.6103455d-04 1.7312138d-04 5 6.0694488d-03 -2.9083729d-03 -1.3403751d-03 5.0445526d-04 6 1.8735931d-02 -9.0849974d-03 -4.1874855d-03 1.5716013d-03 7 5.7173138d-02 -2.8182994d-02 -1.3076968d-02 4.9330432d-03 8 1.5237872d-01 -7.8204281d-02 -3.6448575d-02 1.3695972d-02 9 3.0827095d-01 -1.6634132d-01 -7.8878550d-02 2.9941454d-02 10 3.8889271d-01 -2.1819698d-01 -1.0321486d-01 3.8668011d-02 11 2.2477282d-01 3.5682779d-03 1.9582541d-02 -8.0345050d-03 12 3.6735132d-02 4.7752885d-01 3.3582573d-01 -1.3958059d-01 13 -1.2017760d-04 5.0918117d-01 3.6416911d-01 -1.4373198d-01 14 2.5486688d-04 1.1000504d-01 -3.8141530d-01 2.1146252d-01 15 -2.2812821d-04 -4.1245920d-03 -6.8960803d-01 4.3950537d-01 16 6.1395557d-05 2.9564284d-03 -1.6802869d-01 -1.0645326d-01 17 -2.6687719d-05 -1.1503005d-03 2.2953159d-03 -7.3719099d-01 18 7.2673298d-06 2.9447532d-04 -1.5426366d-03 -3.3644830d-01 *** Small Component *** 19 2.3248244d-05 -1.1059582d-05 -5.0887420d-06 1.9143108d-06 20 8.6130833d-05 -4.1106300d-05 -1.8885753d-05 7.0840101d-06 21 2.7285634d-04 -1.3013552d-04 -5.9955565d-05 2.2580901d-05 22 8.2328549d-04 -3.9494294d-04 -1.8156344d-04 6.8075891d-05 23 2.3419055d-03 -1.1247191d-03 -5.1902074d-04 1.9558438d-04 24 6.0559711d-03 -2.9431582d-03 -1.3565459d-03 5.0882531d-04 25 1.3730087d-02 -6.7731997d-03 -3.1439909d-03 1.1864601d-03 26 2.5749025d-02 -1.3229175d-02 -6.1661851d-03 2.3166824d-03 27 3.6143233d-02 -1.9534048d-02 -9.2662482d-03 3.5179403d-03 28 3.1671977d-02 -1.7840035d-02 -8.4457323d-03 3.1643448d-03 29 1.2648174d-02 2.4311598d-04 1.1296257d-03 -4.6219816d-04 30 1.2606502d-03 1.8986399d-02 1.3333680d-02 -5.5407036d-03 31 -1.2191522d-04 1.4202141d-02 1.0154630d-02 -4.0083865d-03 32 -7.0272973d-05 2.0788131d-03 -7.1747163d-03 3.9784641d-03 33 -3.8503325d-05 -5.1920059d-05 -8.9712775d-03 5.7182746d-03 34 -2.7889520d-05 2.7088717d-05 -1.4520617d-03 -9.2307414d-04 35 -8.2107623d-06 -6.1888843d-06 1.4325484d-05 -4.2289392d-03 36 -1.2836153d-05 1.7228826d-06 -3.7274842d-06 -1.2173740d-03 2P+ 3P+ 4P+ 5P+ -2.0389594d+02 -4.2614672d+01 -8.2310193d+00 -1.0211820d+00 ------------ ------------ ------------ ------------ *** Large Component *** 1 4.0555494d-05 -1.9629302d-05 -9.0506857d-06 3.3516524d-06 2 2.9538928d-04 -1.4323826d-04 -6.6141516d-05 2.4584503d-05 3 1.5835748d-03 -7.7053546d-04 -3.5562488d-04 1.3166589d-04 4 6.8922623d-03 -3.3724162d-03 -1.5602999d-03 5.8030278d-04 5 2.5052630d-02 -1.2417716d-02 -5.7531351d-03 2.1312641d-03 6 7.5595049d-02 -3.8413160d-02 -1.7917796d-02 6.6769423d-03 7 1.8125316d-01 -9.6082797d-02 -4.5146999d-02 1.6759762d-02 8 3.1811962d-01 -1.7856505d-01 -8.5289178d-02 3.1995668d-02 9 3.4841040d-01 -1.9493760d-01 -9.2211454d-02 3.4020684d-02 10 1.8712702d-01 3.0690135d-02 3.5104506d-02 -1.3940544d-02 11 3.3460830d-02 4.3307280d-01 3.0179435d-01 -1.2356780d-01 12 7.5764827d-04 4.8665583d-01 3.7544924d-01 -1.4941806d-01 13 1.0664876d-04 1.5722982d-01 -1.6036300d-01 9.2025713d-02 14 -1.7271048d-04 9.6411346d-03 -6.4324466d-01 3.8075633d-01 15 6.3460206d-06 1.4040672d-03 -3.7493243d-01 2.0932315d-01 16 -1.0343066d-05 -3.9160113d-04 -4.1277511d-02 -4.5795888d-01 17 4.4250577d-06 1.3466210d-04 1.3866007d-03 -6.1155336d-01 18 -1.0451295d-06 -3.5709049d-05 -3.1748478d-04 -1.5605217d-01 *** Small Component *** 19 6.5967058d-05 -3.1823088d-05 -1.4658103d-05 5.4214471d-06 20 3.1301759d-04 -1.5107569d-04 -6.9705200d-05 2.5920281d-05 21 1.0883955d-03 -5.2685978d-04 -2.4287525d-04 8.9870149d-05 22 3.1256715d-03 -1.5212490d-03 -7.0309018d-04 2.6148661d-04 23 7.6406731d-03 -3.7676811d-03 -1.7436566d-03 6.4573120d-04 24 1.5813841d-02 -7.9968589d-03 -3.7265148d-03 1.3884780d-03 25 2.6473500d-02 -1.3973757d-02 -6.5603102d-03 2.4348640d-03 26 3.2925833d-02 -1.8415237d-02 -8.7898466d-03 3.2970793d-03 27 2.5886765d-02 -1.4448880d-02 -6.8335976d-03 2.5211854d-03 28 1.0038575d-02 1.6066355d-03 1.8522259d-03 -7.3547383d-04 29 1.2899915d-03 1.6604332d-02 1.1562343d-02 -4.7335281d-03 30 2.1110654d-05 1.3587279d-02 1.0476703d-02 -4.1693552d-03 31 2.2096349d-06 3.1667005d-03 -3.2233830d-03 1.8496387d-03 32 -2.5225871d-06 1.3906388d-04 -9.2629647d-03 5.4822567d-03 33 8.0275329d-08 1.4347241d-05 -3.8436935d-03 2.1457737d-03 34 -7.7162985d-08 -2.6563891d-06 -2.8230397d-04 -3.1314864d-03 35 2.3241516d-08 6.1307474d-07 6.4123494d-06 -2.8292832d-03 36 -3.8770484d-09 -1.0320144d-07 -9.4232281d-07 -4.6366113d-04 3D- 4D- 5D- -3.2459509d+01 -4.4676497d+00 -2.3782592d-01 ------------ ------------ ------------ *** Large Component *** 1 1.1833848d-04 -5.3530839d-05 1.3547585d-05 2 8.7653480d-04 -3.9759366d-04 1.0144893d-04 3 5.1039169d-03 -2.3229078d-03 5.8813521d-04 4 2.2845119d-02 -1.0477094d-02 2.6760598d-03 5 7.6879502d-02 -3.5690375d-02 9.0634494d-03 6 1.9145326d-01 -9.0359812d-02 2.3187064d-02 7 3.2986434d-01 -1.5265215d-01 3.8633812d-02 8 3.6174402d-01 -1.4621172d-01 3.6932405d-02 9 1.9782041d-01 6.9913915d-02 -2.7522095d-02 10 3.9970503d-02 3.8961695d-01 -1.1462328d-01 11 1.4951877d-03 4.6027297d-01 -1.4561957d-01 12 2.5055929d-05 2.0987826d-01 4.2047239d-02 13 -5.5955188d-05 2.3052291d-02 3.8071279d-01 14 8.0802990d-06 -9.8262803d-04 5.1544786d-01 15 -3.6664663d-06 3.6642970d-04 2.7179215d-01 *** Small Component *** 16 4.5481862d-05 -2.0576764d-05 5.1866128d-06 17 2.8215808d-04 -1.2803448d-04 3.2714793d-05 18 1.1655656d-03 -5.3047360d-04 1.3424646d-04 19 3.6079975d-03 -1.6547921d-03 4.2274663d-04 20 8.4604307d-03 -3.9276703d-03 9.9733974d-04 21 1.4892466d-02 -7.0301209d-03 1.8041094d-03 22 1.8340536d-02 -8.4905606d-03 2.1488685d-03 23 1.4482867d-02 -5.8580416d-03 1.4799718d-03 24 5.7139112d-03 2.0213619d-03 -7.9573741d-04 25 8.2091942d-04 8.0770833d-03 -2.3761513d-03 26 1.8240381d-05 6.7576639d-03 -2.1380500d-03 27 -1.4628683d-06 2.1351233d-03 4.2770124d-04 28 -1.0399910d-06 1.4984036d-04 2.4794894d-03 29 -1.6158377d-07 -4.0869694d-06 2.0975335d-03 30 -8.9287404d-08 8.5326493d-07 6.6063173d-04 3D+ 4D+ 5D+ -3.1818232d+01 -4.3532847d+00 -2.3321438d-01 ------------ ------------ ------------ *** Large Component *** 1 1.4994641d-04 -6.8018061d-05 1.7048264d-05 2 1.4227334d-03 -6.4420101d-04 1.6285417d-04 3 8.3717059d-03 -3.8232840d-03 9.6078331d-04 4 3.4706250d-02 -1.5931807d-02 4.0317047d-03 5 1.0550420d-01 -4.9374558d-02 1.2451519d-02 6 2.3163919d-01 -1.0898094d-01 2.7694326d-02 7 3.5059676d-01 -1.6047924d-01 4.0227617d-02 8 3.2522290d-01 -1.0961577d-01 2.6267047d-02 9 1.4486945d-01 1.4961612d-01 -4.9622780d-02 10 2.2227140d-02 4.2664126d-01 -1.2447273d-01 11 6.0796000d-04 4.1369984d-01 -1.2678820d-01 12 -4.4116059d-05 1.5997737d-01 8.5493434d-02 13 -2.0770387d-05 1.4629934d-02 4.0256743d-01 14 -2.8573738d-06 -5.0879945d-04 4.9443724d-01 15 -2.4457086d-07 2.1645329d-04 2.4235354d-01 *** Small Component *** 16 8.3104501d-05 -3.7671573d-05 9.4360451d-06 17 4.6076756d-04 -2.0841769d-04 5.2690797d-05 18 1.7348925d-03 -7.9165506d-04 1.9890300d-04 19 4.8509135d-03 -2.2250557d-03 5.6303319d-04 20 1.0273135d-02 -4.8044544d-03 1.2114802d-03 21 1.6069488d-02 -7.5560794d-03 1.9200360d-03 22 1.7520649d-02 -8.0164627d-03 2.0093980d-03 23 1.1817650d-02 -3.9836046d-03 9.5471403d-04 24 3.8251478d-03 3.9448680d-03 -1.3083732d-03 25 4.2228965d-04 8.0978856d-03 -2.3623902d-03 26 8.2181173d-06 5.6047863d-03 -1.7176201d-03 27 -4.0696343d-07 1.5126601d-03 8.0820911d-04 28 -1.3040924d-07 8.9094642d-05 2.4513056d-03 29 -9.4267336d-09 -1.9530370d-06 1.8973565d-03 30 -1.0443267d-09 5.0257470d-07 5.6256160d-04 * Radial Moments Sym Orb S+ 1 8.50943d+03 6.20121d+01 2.50633d-02 8.53490d-04 3.67822d-05 1.92141d-06 2 1.02767d+03 1.46101d+01 1.06860d-01 1.35350d-02 1.95275d-03 3.17393d-04 3 2.13828d+02 5.27927d+00 2.83566d-01 9.20116d-02 3.28975d-02 1.28502d-02 4 4.80206d+01 2.15793d+00 6.53564d-01 4.81185d-01 3.86282d-01 3.35709d-01 5 8.15547d+00 8.34559d-01 1.57282d+00 2.77276d+00 5.35368d+00 1.12712d+01 6 7.23924d-01 2.63410d-01 4.72137d+00 2.52999d+01 1.51489d+02 1.00703d+03 P- 1 3.27216d+02 1.45520d+01 9.00052d-02 9.98339d-03 1.31739d-03 2.01922d-04 2 6.82731d+01 5.18059d+00 2.73864d-01 8.71506d-02 3.08878d-02 1.20779d-02 3 1.49465d+01 2.05213d+00 6.74990d-01 5.17205d-01 4.34987d-01 3.98692d-01 4 2.31271d+00 7.40857d-01 1.75881d+00 3.49505d+00 7.67944d+00 1.85622d+01 P+ 1 2.38847d+02 1.32410d+01 9.60609d-02 1.12423d-02 1.55632d-03 2.49415d-04 2 5.05247d+01 4.85801d+00 2.85592d-01 9.45793d-02 3.48524d-02 1.41559d-02 3 1.12343d+01 1.95343d+00 7.00114d-01 5.56245d-01 4.85091d-01 4.61062d-01 4 1.73708d+00 7.05437d-01 1.83503d+00 3.80870d+00 8.76234d+00 2.22660d+01 D- 1 2.77852d+01 4.70744d+00 2.56955d-01 7.78767d-02 2.73164d-02 1.09266d-02 2 5.43194d+00 1.72902d+00 7.62485d-01 6.72822d-01 6.66079d-01 7.35047d-01 3 4.66450d-01 4.52458d-01 2.85977d+00 9.65918d+00 3.78767d+01 1.70405d+02 D+ 1 2.66178d+01 4.62498d+00 2.60657d-01 7.99964d-02 2.83853d-02 1.14784d-02 2 5.20428d+00 1.70300d+00 7.72002d-01 6.89500d-01 6.90864d-01 7.71601d-01 3 4.43152d-01 4.44295d-01 2.90785d+00 9.99024d+00 3.98899d+01 1.83078d+02 ========================================================================================= Cerium [Xe]6s(2)5d(1)4f(1) Nuclear Charge = 58.0000000000 Atomic Mass = 140.0000000000 Nuclear Radius = 1.198082d-04 Speed of Light = 137.0359895000 S+ P- P+ D- D+ F- F+ Number of Closed Shells 6 4 4 2 2 0 0 Open Shells 0 0 0 1 1 1 1 Conf Weight Open Shell Occupation Numbers 1 0.17142857 0.0 0.0 0.0 1.0 0.0 1.0 0.0 2 0.22857143 0.0 0.0 0.0 1.0 0.0 0.0 1.0 3 0.25714286 0.0 0.0 0.0 0.0 1.0 1.0 0.0 4 0.34285714 0.0 0.0 0.0 0.0 1.0 0.0 1.0 * Energies Total Energy = -8.861066884025920d+03 Mass Energy = -8.860300668720492d+03 Kinetic Energy = 1.836603719479184d+04 Potential Energy = -1.836680341009727d+04 Correction to Virial = 7.655971822568450d-01 Virials -/ = 1.000041719141549d+00 -(CORR )/ = -4.168548577664592d-05 -[+(CORR )]/ = 1.000000033655773d+00 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 4.7682786718d+07 1.0000000000d+00 1.0000000000d+00 2 1.0510686103d+07 1.0000000000d+00 1.0000000000d+00 3 3.0313778459d+06 1.0000000000d+00 1.0000000000d+00 4 9.6634260697d+05 1.0000000000d+00 1.0000000000d+00 5 3.3489221923d+05 1.0000000000d+00 1.0000000000d+00 6 1.2371403331d+05 1.0000000000d+00 1.0000000000d+00 7 4.8382374287d+04 1.0000000000d+00 1.0000000000d+00 8 1.9881993841d+04 1.0000000000d+00 1.0000000000d+00 9 8.5352940760d+03 1.0000000000d+00 1.0000000000d+00 10 3.8076092277d+03 1.0000000000d+00 1.0000000000d+00 11 1.7568158078d+03 1.0000000000d+00 1.0000000000d+00 12 8.3445893294d+02 1.0000000000d+00 1.0000000000d+00 13 4.0501709252d+02 1.0000000000d+00 1.0000000000d+00 14 1.9640847732d+02 1.0000000000d+00 1.0000000000d+00 15 9.9645435755d+01 1.0000000000d+00 1.0000000000d+00 16 5.0791601150d+01 1.0000000000d+00 1.0000000000d+00 17 2.4852409752d+01 1.0000000000d+00 1.0000000000d+00 18 1.3563786230d+01 1.0000000000d+00 1.0000000000d+00 19 7.1836916559d+00 1.0000000000d+00 1.0000000000d+00 20 3.4853787348d+00 1.0000000000d+00 1.0000000000d+00 21 1.7596474748d+00 1.0000000000d+00 1.0000000000d+00 22 6.0900003137d-01 1.0000000000d+00 1.0000000000d+00 23 2.7945764148d-01 1.0000000000d+00 1.0000000000d+00 24 5.6359061919d-02 1.0000000000d+00 1.0000000000d+00 25 2.3376374589d-02 1.0000000000d+00 1.0000000000d+00 P- 1 3.9214862519d+06 1.0000000000d+00 1.0000000000d+00 2 5.8062554157d+05 1.0000000000d+00 1.0000000000d+00 3 1.2172154112d+05 1.0000000000d+00 1.0000000000d+00 4 3.1339740420d+04 1.0000000000d+00 1.0000000000d+00 5 9.4494803230d+03 1.0000000000d+00 1.0000000000d+00 6 3.2516333150d+03 1.0000000000d+00 1.0000000000d+00 7 1.2482952447d+03 1.0000000000d+00 1.0000000000d+00 8 5.2271892478d+02 1.0000000000d+00 1.0000000000d+00 9 2.3356878132d+02 1.0000000000d+00 1.0000000000d+00 10 1.0944088888d+02 1.0000000000d+00 1.0000000000d+00 11 5.2864073888d+01 1.0000000000d+00 1.0000000000d+00 12 2.5109775231d+01 1.0000000000d+00 1.0000000000d+00 13 1.2335984274d+01 1.0000000000d+00 1.0000000000d+00 14 5.6501128100d+00 1.0000000000d+00 1.0000000000d+00 15 2.6966420042d+00 1.0000000000d+00 1.0000000000d+00 16 1.1958597530d+00 1.0000000000d+00 1.0000000000d+00 17 5.2109374919d-01 1.0000000000d+00 1.0000000000d+00 18 2.0646467302d-01 1.0000000000d+00 1.0000000000d+00 P+ 1 1.6651212757d+05 1.0000000000d+00 1.0000000000d+00 2 3.5903109999d+04 1.0000000000d+00 1.0000000000d+00 3 1.0909409470d+04 1.0000000000d+00 1.0000000000d+00 4 3.9709287634d+03 1.0000000000d+00 1.0000000000d+00 5 1.6237959175d+03 1.0000000000d+00 1.0000000000d+00 6 7.2076480093d+02 1.0000000000d+00 1.0000000000d+00 7 3.4008601056d+02 1.0000000000d+00 1.0000000000d+00 8 1.6780703361d+02 1.0000000000d+00 1.0000000000d+00 9 8.5671446748d+01 1.0000000000d+00 1.0000000000d+00 10 4.4501800339d+01 1.0000000000d+00 1.0000000000d+00 11 2.2975673057d+01 1.0000000000d+00 1.0000000000d+00 12 1.2166310797d+01 1.0000000000d+00 1.0000000000d+00 13 6.3341102938d+00 1.0000000000d+00 1.0000000000d+00 14 3.2473910079d+00 1.0000000000d+00 1.0000000000d+00 15 1.6454780994d+00 1.0000000000d+00 1.0000000000d+00 16 7.3252272690d-01 1.0000000000d+00 1.0000000000d+00 17 3.3430753188d-01 1.0000000000d+00 1.0000000000d+00 18 1.3767116989d-01 1.0000000000d+00 1.0000000000d+00 D- 1 7.2072275377d+03 1.0000000000d+00 1.0000000000d+00 2 1.8464147165d+03 1.0000000000d+00 1.0000000000d+00 3 6.5390889709d+02 1.0000000000d+00 1.0000000000d+00 4 2.7330350019d+02 1.0000000000d+00 1.0000000000d+00 5 1.2581266020d+02 1.0000000000d+00 1.0000000000d+00 6 6.1696038019d+01 1.0000000000d+00 1.0000000000d+00 7 3.1333990711d+01 1.0000000000d+00 1.0000000000d+00 8 1.6296904354d+01 1.0000000000d+00 1.0000000000d+00 9 8.5225558898d+00 1.0000000000d+00 1.0000000000d+00 10 4.3939385266d+00 1.0000000000d+00 1.0000000000d+00 11 2.2231800704d+00 1.0000000000d+00 1.0000000000d+00 12 1.0751794479d+00 1.0000000000d+00 1.0000000000d+00 13 4.4162512139d-01 1.0000000000d+00 1.0000000000d+00 14 1.7290268407d-01 1.0000000000d+00 1.0000000000d+00 15 6.2158989860d-02 1.0000000000d+00 1.0000000000d+00 D+ 1 4.3195174645d+03 1.0000000000d+00 1.0000000000d+00 2 1.2790874656d+03 1.0000000000d+00 1.0000000000d+00 3 4.9283213570d+02 1.0000000000d+00 1.0000000000d+00 4 2.1747037823d+02 1.0000000000d+00 1.0000000000d+00 5 1.0387949203d+02 1.0000000000d+00 1.0000000000d+00 6 5.2316589895d+01 1.0000000000d+00 1.0000000000d+00 7 2.7080621573d+01 1.0000000000d+00 1.0000000000d+00 8 1.4322215647d+01 1.0000000000d+00 1.0000000000d+00 9 7.5713911173d+00 1.0000000000d+00 1.0000000000d+00 10 3.9241001034d+00 1.0000000000d+00 1.0000000000d+00 11 2.0020201964d+00 1.0000000000d+00 1.0000000000d+00 12 9.7578985128d-01 1.0000000000d+00 1.0000000000d+00 13 4.0419610653d-01 1.0000000000d+00 1.0000000000d+00 14 1.5997089604d-01 1.0000000000d+00 1.0000000000d+00 15 5.8376465079d-02 1.0000000000d+00 1.0000000000d+00 F- 1 2.7237016316d+02 1.0000000000d+00 1.0000000000d+00 2 9.2276871174d+01 1.0000000000d+00 1.0000000000d+00 3 3.8873964163d+01 1.0000000000d+00 1.0000000000d+00 4 1.7794452947d+01 1.0000000000d+00 1.0000000000d+00 5 8.5900308652d+00 1.0000000000d+00 1.0000000000d+00 6 4.2223614786d+00 1.0000000000d+00 1.0000000000d+00 7 2.0563070523d+00 1.0000000000d+00 1.0000000000d+00 8 9.7307032377d-01 1.0000000000d+00 1.0000000000d+00 9 4.3493562927d-01 1.0000000000d+00 1.0000000000d+00 10 1.7364634044d-01 1.0000000000d+00 1.0000000000d+00 F+ 1 2.5154039677d+02 1.0000000000d+00 1.0000000000d+00 2 8.6670193907d+01 1.0000000000d+00 1.0000000000d+00 3 3.6837089283d+01 1.0000000000d+00 1.0000000000d+00 4 1.6948454785d+01 1.0000000000d+00 1.0000000000d+00 5 8.2187805300d+00 1.0000000000d+00 1.0000000000d+00 6 4.0501579377d+00 1.0000000000d+00 1.0000000000d+00 7 1.9784639257d+00 1.0000000000d+00 1.0000000000d+00 8 9.3819424211d-01 1.0000000000d+00 1.0000000000d+00 9 4.2007862017d-01 1.0000000000d+00 1.0000000000d+00 10 1.6799537054d-01 1.0000000000d+00 1.0000000000d+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ -1.4949176d+03 -2.4333948d+02 -5.4117072d+01 -1.1694454d+01 -1.8854398d+00 -1.8238935d-01 ------------ ------------ ------------ ------------ ------------ ------------ *** Large Component *** 1 7.0088584d-05 -2.4852108d-05 1.1330498d-05 5.3467522d-06 -2.1669962d-06 6.1975566d-07 2 1.8064190d-04 -6.4257621d-05 2.9312003d-05 1.3836273d-05 -5.6064665d-06 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-8.3198347d-07 4.1120195d-07 -1.8354732d-04 -3.8647879d-03 1.6675588d-03 48 -4.5517736d-08 2.5794332d-07 -4.1269595d-07 1.8239483d-05 -2.1244717d-03 1.5063400d-03 49 5.4884457d-09 -2.8508367d-08 3.0790575d-08 -1.7602169d-06 -3.0119966d-05 -1.0489994d-03 50 -1.6822065d-09 8.2510783d-09 -9.9171585d-09 4.8012472d-07 5.4323436d-06 -4.9827738d-04 2P- 3P- 4P- 5P- -2.2913411d+02 -4.8072770d+01 -9.3620388d+00 -1.1602917d+00 ------------ ------------ ------------ ------------ *** Large Component *** 1 8.9381890d-05 -4.2692902d-05 -1.9736312d-05 -7.3921773d-06 2 2.7994806d-04 -1.3376710d-04 -6.1835927d-05 -2.3156730d-05 3 7.8080932d-04 -3.7327241d-04 -1.7262452d-04 -6.4677085d-05 4 2.1138792d-03 -1.0134961d-03 -4.6864321d-04 -1.7542136d-04 5 6.0351862d-03 -2.9039437d-03 -1.3457029d-03 -5.0481772d-04 6 1.8434864d-02 -8.9754143d-03 -4.1603076d-03 -1.5564778d-03 7 5.6018203d-02 -2.7715659d-02 -1.2930184d-02 -4.8618881d-03 8 1.4960984d-01 -7.7036638d-02 -3.6105634d-02 -1.3524245d-02 9 3.0495136d-01 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-2.9346486d-07 1.3835260d-03 9.4319764d-04 28 -4.9256219d-08 7.5893015d-05 2.4903601d-03 29 -1.5154222d-08 -1.3670739d-06 1.8850409d-03 30 4.1275791d-10 3.9432535d-07 5.5701091d-04 4F- -5.4107311d-01 ------------ *** Large Component *** 1 -6.4113673d-04 2 -5.5897077d-03 3 -2.6315595d-02 4 -8.0657242d-02 5 -1.8152741d-01 6 -2.8468795d-01 7 -3.3306212d-01 8 -2.8700347d-01 9 -1.7116857d-01 10 -5.2182886d-02 *** Small Component *** 11 -1.0866186d-04 12 -5.7604020d-04 13 -1.7812164d-03 14 -3.7114666d-03 15 -5.8141006d-03 16 -6.3986970d-03 17 -5.2259511d-03 18 -3.0983798d-03 19 -1.2354792d-03 20 -2.3798414d-04 4F+ -5.3069437d-01 ------------ *** Large Component *** 1 -6.9434383d-04 2 -6.0470900d-03 3 -2.7895936d-02 4 -8.4396654d-02 5 -1.8571487d-01 6 -2.8654631d-01 7 -3.3134424d-01 8 -2.8262424d-01 9 -1.6755378d-01 10 -5.0797716d-02 *** Small Component *** 11 -1.1803514d-04 12 -6.1140062d-04 13 -1.8470822d-03 14 -3.7976183d-03 15 -5.8245111d-03 16 -6.3107983d-03 17 -5.1011274d-03 18 -2.9964199d-03 19 -1.1887117d-03 20 -2.2790439d-04 * Radial Moments Sym Orb S+ 1 8.91294d+03 6.33411d+01 2.45685d-02 8.20596d-04 3.46975d-05 1.77866d-06 2 1.08351d+03 1.49529d+01 1.04627d-01 1.29789d-02 1.83394d-03 2.91926d-04 3 2.26878d+02 5.41442d+00 2.77087d-01 8.78614d-02 3.06929d-02 1.17114d-02 4 5.13894d+01 2.21974d+00 6.36806d-01 4.56896d-01 3.57413d-01 3.02663d-01 5 8.69068d+00 8.56034d-01 1.53486d+00 2.64149d+00 4.98112d+00 1.02476d+01 6 7.52190d-01 2.67526d-01 4.64832d+00 2.45409d+01 1.44902d+02 9.50590d+02 P- 1 3.44674d+02 1.48941d+01 8.80436d-02 9.55676d-03 1.23426d-03 1.85159d-04 2 7.24270d+01 5.31603d+00 2.67312d-01 8.30387d-02 2.87236d-02 1.09592d-02 3 1.60025d+01 2.11365d+00 6.56639d-01 4.89560d-01 4.00592d-01 3.57193d-01 4 2.45869d+00 7.60164d-01 1.71548d+00 3.32652d+00 7.13629d+00 1.68502d+01 P+ 1 2.48350d+02 1.35015d+01 9.42037d-02 1.08109d-02 1.46735d-03 2.30532d-04 2 5.29247d+01 4.97229d+00 2.79181d-01 9.03814d-02 3.25503d-02 1.29175d-02 3 1.18760d+01 2.00769d+00 6.82057d-01 5.28017d-01 4.48654d-01 4.15450d-01 4 1.82120d+00 7.21972d-01 1.79370d+00 3.64106d+00 8.19819d+00 2.04038d+01 D- 1 2.91637d+01 4.82371d+00 2.50641d-01 7.40619d-02 2.53180d-02 9.86669d-03 2 5.77797d+00 1.78375d+00 7.39608d-01 6.33168d-01 6.08079d-01 6.50916d-01 3 4.83400d-01 4.60731d-01 2.81303d+00 9.37478d+00 3.63972d+01 1.62678d+02 D+ 1 2.78929d+01 4.73610d+00 2.54382d-01 7.61497d-02 2.63439d-02 1.03827d-02 2 5.52603d+00 1.75583d+00 7.49196d-01 6.49478d-01 6.31613d-01 6.84644d-01 3 4.58021d-01 4.51989d-01 2.86230d+00 9.70557d+00 3.83514d+01 1.74579d+02 F- 1 2.03841d+00 1.24770d+00 1.03637d+00 1.37150d+00 2.28237d+00 4.68584d+00 F+ 1 2.00824d+00 1.23863d+00 1.04432d+00 1.39366d+00 2.34108d+00 4.85686d+00 ======================================================================================= Praseodymium [Xe]6s(2)5d(0)4f(3) Nuclear Charge = 59.0000000000 Atomic Mass = 141.0000000000 Nuclear Radius = 1.200597d-04 Speed of Light = 137.0359895000 S+ P- P+ D- D+ F- F+ Number of Closed Shells 6 4 4 2 2 0 0 Open Shells 0 0 0 0 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.05494505 0.0 0.0 0.0 0.0 0.0 3.0 0.0 2 0.32967033 0.0 0.0 0.0 0.0 0.0 2.0 1.0 3 0.46153846 0.0 0.0 0.0 0.0 0.0 1.0 2.0 4 0.15384615 0.0 0.0 0.0 0.0 0.0 0.0 3.0 * Energies Total Energy = -9.238143171725011d+03 Mass Energy = -9.237292177749312d+03 Kinetic Energy = 1.917263319333933d+04 Potential Energy = -1.917348418731503d+04 Correction to Virial = 8.503456869883504d-01 Virials -/ = 1.000044385868499d+00 -(CORR )/ = -4.435205526613657d-05 -[+(CORR )]/ = 1.000000033813233d+00 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 4.7640309543d+07 1.0000000000d+00 1.0000000000d+00 2 1.0530931184d+07 1.0000000000d+00 1.0000000000d+00 3 3.0449074813d+06 1.0000000000d+00 1.0000000000d+00 4 9.7329342336d+05 1.0000000000d+00 1.0000000000d+00 5 3.3829779031d+05 1.0000000000d+00 1.0000000000d+00 6 1.2520505852d+05 1.0000000000d+00 1.0000000000d+00 7 4.8981633097d+04 1.0000000000d+00 1.0000000000d+00 8 2.0108908550d+04 1.0000000000d+00 1.0000000000d+00 9 8.6239615304d+03 1.0000000000d+00 1.0000000000d+00 10 3.8458724538d+03 1.0000000000d+00 1.0000000000d+00 11 1.7744693734d+03 1.0000000000d+00 1.0000000000d+00 12 8.4270539573d+02 1.0000000000d+00 1.0000000000d+00 13 4.0875315807d+02 1.0000000000d+00 1.0000000000d+00 14 1.9722349576d+02 1.0000000000d+00 1.0000000000d+00 15 1.0028592927d+02 1.0000000000d+00 1.0000000000d+00 16 5.1133013500d+01 1.0000000000d+00 1.0000000000d+00 17 2.4749052269d+01 1.0000000000d+00 1.0000000000d+00 18 1.3542526022d+01 1.0000000000d+00 1.0000000000d+00 19 7.1407513818d+00 1.0000000000d+00 1.0000000000d+00 20 3.5297111703d+00 1.0000000000d+00 1.0000000000d+00 21 1.7749185575d+00 1.0000000000d+00 1.0000000000d+00 22 6.0387475847d-01 1.0000000000d+00 1.0000000000d+00 23 2.6995563446d-01 1.0000000000d+00 1.0000000000d+00 24 4.9854286701d-02 1.0000000000d+00 1.0000000000d+00 25 2.0980656480d-02 1.0000000000d+00 1.0000000000d+00 P- 1 4.1604670240d+06 1.0000000000d+00 1.0000000000d+00 2 6.1774026658d+05 1.0000000000d+00 1.0000000000d+00 3 1.2951200504d+05 1.0000000000d+00 1.0000000000d+00 4 3.3272664494d+04 1.0000000000d+00 1.0000000000d+00 5 9.9989209943d+03 1.0000000000d+00 1.0000000000d+00 6 3.4281510701d+03 1.0000000000d+00 1.0000000000d+00 7 1.3115443051d+03 1.0000000000d+00 1.0000000000d+00 8 5.4755816311d+02 1.0000000000d+00 1.0000000000d+00 9 2.4409582890d+02 1.0000000000d+00 1.0000000000d+00 10 1.1416512894d+02 1.0000000000d+00 1.0000000000d+00 11 5.5077226609d+01 1.0000000000d+00 1.0000000000d+00 12 2.6145371401d+01 1.0000000000d+00 1.0000000000d+00 13 1.2842899650d+01 1.0000000000d+00 1.0000000000d+00 14 5.8660132061d+00 1.0000000000d+00 1.0000000000d+00 15 2.7834113149d+00 1.0000000000d+00 1.0000000000d+00 16 1.2187800759d+00 1.0000000000d+00 1.0000000000d+00 17 5.1959367001d-01 1.0000000000d+00 1.0000000000d+00 18 2.0342718216d-01 1.0000000000d+00 1.0000000000d+00 P+ 1 1.7781926117d+05 1.0000000000d+00 1.0000000000d+00 2 3.8167673365d+04 1.0000000000d+00 1.0000000000d+00 3 1.1575538139d+04 1.0000000000d+00 1.0000000000d+00 4 4.2078923099d+03 1.0000000000d+00 1.0000000000d+00 5 1.7172744899d+03 1.0000000000d+00 1.0000000000d+00 6 7.6074623124d+02 1.0000000000d+00 1.0000000000d+00 7 3.5835322857d+02 1.0000000000d+00 1.0000000000d+00 8 1.7650468670d+02 1.0000000000d+00 1.0000000000d+00 9 8.9922007528d+01 1.0000000000d+00 1.0000000000d+00 10 4.6613290527d+01 1.0000000000d+00 1.0000000000d+00 11 2.4018277264d+01 1.0000000000d+00 1.0000000000d+00 12 1.2691213225d+01 1.0000000000d+00 1.0000000000d+00 13 6.5824189343d+00 1.0000000000d+00 1.0000000000d+00 14 3.3626171158d+00 1.0000000000d+00 1.0000000000d+00 15 1.6889625173d+00 1.0000000000d+00 1.0000000000d+00 16 7.3569528982d-01 1.0000000000d+00 1.0000000000d+00 17 3.2965358734d-01 1.0000000000d+00 1.0000000000d+00 18 1.3529123409d-01 1.0000000000d+00 1.0000000000d+00 D- 1 6.0612981381d+03 1.0000000000d+00 1.0000000000d+00 2 1.5647302361d+03 1.0000000000d+00 1.0000000000d+00 3 5.5703906909d+02 1.0000000000d+00 1.0000000000d+00 4 2.3330192987d+02 1.0000000000d+00 1.0000000000d+00 5 1.0722061007d+02 1.0000000000d+00 1.0000000000d+00 6 5.2341368813d+01 1.0000000000d+00 1.0000000000d+00 7 2.6340041064d+01 1.0000000000d+00 1.0000000000d+00 8 1.3551497273d+01 1.0000000000d+00 1.0000000000d+00 9 6.9187194845d+00 1.0000000000d+00 1.0000000000d+00 10 3.4460598506d+00 1.0000000000d+00 1.0000000000d+00 11 1.6612820583d+00 1.0000000000d+00 1.0000000000d+00 12 7.2251190667d-01 1.0000000000d+00 1.0000000000d+00 D+ 1 3.7325441657d+03 1.0000000000d+00 1.0000000000d+00 2 1.1051907886d+03 1.0000000000d+00 1.0000000000d+00 3 4.2564191268d+02 1.0000000000d+00 1.0000000000d+00 4 1.8728514722d+02 1.0000000000d+00 1.0000000000d+00 5 8.9097956142d+01 1.0000000000d+00 1.0000000000d+00 6 4.4544306263d+01 1.0000000000d+00 1.0000000000d+00 7 2.2856696748d+01 1.0000000000d+00 1.0000000000d+00 8 1.1942498288d+01 1.0000000000d+00 1.0000000000d+00 9 6.1783356036d+00 1.0000000000d+00 1.0000000000d+00 10 3.1125667832d+00 1.0000000000d+00 1.0000000000d+00 11 1.5149897027d+00 1.0000000000d+00 1.0000000000d+00 12 6.6384373795d-01 1.0000000000d+00 1.0000000000d+00 F- 1 2.4441542144d+02 1.0000000000d+00 1.0000000000d+00 2 8.2632744088d+01 1.0000000000d+00 1.0000000000d+00 3 3.4679993295d+01 1.0000000000d+00 1.0000000000d+00 4 1.5753600064d+01 1.0000000000d+00 1.0000000000d+00 5 7.5531021149d+00 1.0000000000d+00 1.0000000000d+00 6 3.6522352887d+00 1.0000000000d+00 1.0000000000d+00 7 1.7383424309d+00 1.0000000000d+00 1.0000000000d+00 8 7.9573491875d-01 1.0000000000d+00 1.0000000000d+00 9 3.4077738418d-01 1.0000000000d+00 1.0000000000d+00 10 1.2909086358d-01 1.0000000000d+00 1.0000000000d+00 F+ 1 2.3039323304d+02 1.0000000000d+00 1.0000000000d+00 2 7.9055714784d+01 1.0000000000d+00 1.0000000000d+00 3 3.3377992102d+01 1.0000000000d+00 1.0000000000d+00 4 1.5218729702d+01 1.0000000000d+00 1.0000000000d+00 5 7.3093376490d+00 1.0000000000d+00 1.0000000000d+00 6 3.5355064787d+00 1.0000000000d+00 1.0000000000d+00 7 1.6831432897d+00 1.0000000000d+00 1.0000000000d+00 8 7.6976602970d-01 1.0000000000d+00 1.0000000000d+00 9 3.2916594293d-01 1.0000000000d+00 1.0000000000d+00 10 1.2444142697d-01 1.0000000000d+00 1.0000000000d+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ -1.5519259d+03 -2.5368730d+02 -5.6452381d+01 -1.1968120d+01 -1.8027897d+00 -1.7162420d-01 ------------ ------------ ------------ ------------ ------------ ------------ *** Large Component *** 1 7.5432833d-05 -2.6857372d-05 1.2286121d-05 5.8044002d-06 -2.2869348d-06 6.1115329d-07 2 1.9333782d-04 -6.9063327d-05 3.1611907d-05 1.4938498d-05 -5.8842336d-06 1.5722065d-06 3 4.6824722d-04 -1.6792717d-04 7.6898880d-05 3.6335340d-05 -1.4319181d-05 3.8270284d-06 4 1.0807692d-03 -3.8991323d-04 1.7874691d-04 8.4505071d-05 -3.3282071d-05 8.8915971d-06 5 2.4999959d-03 -9.0849805d-04 4.1680875d-04 1.9700216d-04 -7.7663929d-05 2.0760754d-05 6 5.7978076d-03 -2.1259477d-03 9.7704823d-04 4.6224668d-04 -1.8201098d-04 4.8615710d-05 7 1.3480176d-02 -4.9982781d-03 2.2997153d-03 1.0874072d-03 -4.2894207d-04 1.1469751d-04 8 3.0954927d-02 -1.1665442d-02 5.3844043d-03 2.5504772d-03 -1.0039115d-03 2.6806298d-04 9 6.8394544d-02 -2.6501037d-02 1.2273734d-02 5.8102535d-03 -2.2942461d-03 6.1376274d-04 10 1.3940052d-01 -5.6969383d-02 2.6640788d-02 1.2661161d-02 -4.9823799d-03 1.3297642d-03 11 2.4380774d-01 -1.1051883d-01 5.2476208d-02 2.4965610d-02 -9.8832394d-03 2.6466283d-03 12 3.1945761d-01 -1.7527258d-01 8.6212384d-02 4.1488280d-02 -1.6326519d-02 4.3522064d-03 13 2.4543424d-01 -1.6674535d-01 8.5548394d-02 4.1283820d-02 -1.6547075d-02 4.4564274d-03 14 6.9160390d-02 8.9108778d-02 -6.1302585d-02 -3.1041430d-02 1.2941478d-02 -3.5458302d-03 15 2.2860787d-04 5.0378841d-01 -4.1853774d-01 -2.2805848d-01 9.1470934d-02 -2.4363683d-02 16 1.7499532d-03 4.7071829d-01 -5.2687841d-01 -3.0624388d-01 1.2920872d-01 -3.5160514d-02 17 -1.1815468d-03 1.0493112d-01 2.0931008d-01 1.5155242d-01 -7.2193874d-02 2.0561719d-02 18 7.9099803d-04 -6.1984357d-03 8.1425210d-01 9.2355018d-01 -4.3127557d-01 1.1646202d-01 19 -4.5423862d-04 3.7741847d-03 3.2005250d-01 3.1855154d-01 -1.6750681d-01 4.9518795d-02 20 2.2695166d-04 -1.7241552d-03 2.0399731d-02 -8.9828386d-01 6.5879648d-01 -1.9720990d-01 21 -8.8785791d-05 5.4212633d-04 1.0900946d-03 -5.9225494d-01 6.0534430d-01 -1.8332745d-01 22 2.7302298d-05 -1.5999053d-04 -1.1357684d-04 -3.1679325d-02 -7.7674475d-01 2.9404470d-01 23 -1.1424985d-05 7.0134983d-05 -2.9505050d-05 4.4610440d-03 -6.1849061d-01 4.2885745d-01 24 2.8679304d-06 -1.7057526d-05 -2.4587824d-06 -9.8665932d-04 -1.7306669d-02 -7.1330875d-01 25 -1.3341466d-06 7.9382941d-06 9.9663050d-07 4.4335425d-04 5.3844534d-03 -4.8252911d-01 *** Small Component *** 26 1.2808798d-04 -4.5498252d-05 2.0803755d-05 9.8256311d-06 -3.8727324d-06 1.0351870d-06 27 4.2451415d-04 -1.5081418d-04 6.8982775d-05 3.2599300d-05 -1.2835277d-05 3.4285929d-06 28 9.2984769d-04 -3.3047076d-04 1.5110659d-04 7.1359804d-05 -2.8133107d-05 7.5211743d-06 29 1.9572268d-03 -6.9606896d-04 3.1846363d-04 1.5052547d-04 -5.9249631d-05 1.5824062d-05 30 3.8301258d-03 -1.3640018d-03 6.2382915d-04 2.9458042d-04 -1.1616918d-04 3.1062266d-05 31 7.2094096d-03 -2.5745917d-03 1.1787880d-03 5.5733587d-04 -2.1931995d-04 5.8564081d-05 32 1.2945606d-02 -4.6502610d-03 2.1294722d-03 1.0056876d-03 -3.9675801d-04 1.0611196d-04 33 2.2159579d-02 -8.0593341d-03 3.7011324d-03 1.7514266d-03 -6.8902431d-04 1.8394268d-04 34 3.5536626d-02 -1.3263710d-02 6.1098238d-03 2.8885817d-03 -1.1405443d-03 3.0515244d-04 35 5.1760205d-02 -2.0372288d-02 9.4771485d-03 4.4992601d-03 -1.7698059d-03 4.7228464d-04 36 6.4173701d-02 -2.8052837d-02 1.3254881d-02 6.2989440d-03 -2.4932797d-03 6.6769884d-04 37 5.9472320d-02 -3.1546580d-02 1.5453584d-02 7.4304939d-03 -2.9233263d-03 7.7922800d-04 38 3.2285936d-02 -2.1366861d-02 1.0945518d-02 5.2805915d-03 -2.1161701d-03 5.6988529d-04 39 6.3662334d-03 7.6497973d-03 -5.2181435d-03 -2.6356653d-03 1.1000355d-03 -3.0164430d-04 40 1.3876957d-05 3.1876653d-02 -2.6337387d-02 -1.4336668d-02 5.7487531d-03 -1.5311141d-03 41 8.2501632d-05 2.1363010d-02 -2.3821419d-02 -1.3839956d-02 5.8384241d-03 -1.5887070d-03 42 -3.8874466d-05 3.3188493d-03 6.5418147d-03 4.7255318d-03 -2.2512432d-03 6.4135307d-04 43 1.9357717d-05 -1.4577976d-04 1.8951396d-02 2.1470953d-02 -1.0024752d-02 2.7070453d-03 44 -8.0896473d-06 6.4470570d-05 5.4104201d-03 5.3855800d-03 -2.8324236d-03 8.3725613d-04 45 2.8537390d-06 -2.0758442d-05 2.4308639d-04 -1.0665113d-02 7.8199638d-03 -2.3408178d-03 46 -7.9834304d-07 4.6620612d-06 8.9479304d-06 -4.9879145d-03 5.0971467d-03 -1.5436692d-03 47 1.4569976d-07 -8.1181981d-07 -4.8515560d-07 -1.5556846d-04 -3.8145269d-03 1.4439741d-03 48 -4.1567607d-08 2.4050975d-07 -1.2753631d-07 1.4631423d-05 -2.0309203d-03 1.4081829d-03 49 4.8334674d-09 -2.6410624d-08 4.1879666d-09 -1.3873567d-06 -2.4419199d-05 -1.0065238d-03 50 -1.5751959d-09 8.3887325d-09 -2.8578890d-09 4.0335460d-07 4.9278007d-06 -4.4170328d-04 2P- 3P- 4P- 5P- -2.3912598d+02 -5.0234881d+01 -9.5592734d+00 -1.0743369d+00 ------------ ------------ ------------ ------------ *** Large Component *** 1 9.2598093d-05 -4.4414346d-05 -2.0558793d-05 -7.4100425d-06 2 2.8921818d-04 -1.3877522d-04 -6.4234066d-05 -2.3148395d-05 3 8.0384070d-04 -3.8589041d-04 -1.7869292d-04 -6.4426753d-05 4 2.1644397d-03 -1.0420526d-03 -4.8246471d-04 -1.7379371d-04 5 6.1245838d-03 -2.9592392d-03 -1.3731717d-03 -4.9568842d-04 6 1.8541197d-02 -9.0650108d-03 -4.2071172d-03 -1.5147212d-03 7 5.6061171d-02 -2.7851185d-02 -1.3012233d-02 -4.7081408d-03 8 1.4955328d-01 -7.7321790d-02 -3.6284581d-02 -1.3078978d-02 9 3.0509094d-01 -1.6570559d-01 -7.9125366d-02 -2.8806747d-02 10 3.9030586d-01 -2.2080317d-01 -1.0521865d-01 -3.7823692d-02 11 2.2986605d-01 -1.7685423d-03 1.7181535d-02 6.8401916d-03 12 3.8328343d-02 4.7881204d-01 3.4176610d-01 1.3626429d-01 13 -2.3394278d-04 5.1132715d-01 3.6528366d-01 1.3787849d-01 14 3.1217849d-04 1.0873378d-01 -3.9680228d-01 -2.1049312d-01 15 -2.4880950d-04 -3.9973764d-03 -6.8389683d-01 -4.1206549d-01 16 7.1457104d-05 2.8458873d-03 -1.6196858d-01 1.0990571d-01 17 -3.0601199d-05 -1.0644344d-03 2.2704186d-03 7.1296797d-01 18 8.3446174d-06 2.8316251d-04 -1.5768893d-03 3.5366153d-01 *** Small Component *** 19 2.5242718d-05 -1.2110201d-05 -5.6104189d-06 -2.0243768d-06 20 9.2162739d-05 -4.4359030d-05 -2.0521047d-05 -7.3843845d-06 21 2.8680645d-04 -1.3795129d-04 -6.3995050d-05 -2.3117688d-05 22 8.5183373d-04 -4.1218936d-04 -1.9080417d-04 -6.8629826d-05 23 2.3992086d-03 -1.1621338d-03 -5.4003349d-04 -1.9519938d-04 24 6.1847085d-03 -3.0316607d-03 -1.4070204d-03 -5.0626949d-04 25 1.4052608d-02 -6.9875351d-03 -3.2660810d-03 -1.1822337d-03 26 2.6507052d-02 -1.3721041d-02 -6.4393964d-03 -2.3207559d-03 27 3.7568112d-02 -2.0439825d-02 -9.7639314d-03 -3.5553301d-03 28 3.3375074d-02 -1.8960033d-02 -9.0427518d-03 -3.2509533d-03 29 1.3567559d-02 -6.3950025d-05 1.0410584d-03 4.1303333d-04 30 1.3719494d-03 1.9979689d-02 1.4239137d-02 5.6758827d-03 31 -1.4187589d-04 1.4968485d-02 1.0690478d-02 4.0358005d-03 32 -7.9271956d-05 2.1551260d-03 -7.8266082d-03 -4.1525344d-03 33 -4.4438601d-05 -5.2499445d-05 -9.3041895d-03 -5.6067678d-03 34 -3.1376776d-05 2.7186068d-05 -1.4544685d-03 9.9073916d-04 35 -9.9223314d-06 -5.7946128d-06 1.4779001d-05 4.1932132d-03 36 -1.3818109d-05 1.7049806d-06 -3.7738804d-06 1.3018083d-03 2P+ 3P+ 4P+ 5P+ -2.2134784d+02 -4.6631328d+01 -8.7784783d+00 -9.6437880d-01 ------------ ------------ ------------ ------------ *** Large Component *** 1 4.0868412d-05 -1.9977455d-05 -9.2679845d-06 3.2751764d-06 2 2.9348708d-04 -1.4373947d-04 -6.6793437d-05 2.3691860d-05 3 1.5609559d-03 -7.6723726d-04 -3.5629730d-04 1.2588012d-04 4 6.7736896d-03 -3.3477164d-03 -1.5587753d-03 5.5324478d-04 5 2.4640143d-02 -1.2335666d-02 -5.7507198d-03 2.0328892d-03 6 7.4559328d-02 -3.8253758d-02 -1.7958920d-02 6.3864036d-03 7 1.7956272d-01 -9.6098436d-02 -4.5441234d-02 1.6096890d-02 8 3.1716717d-01 -1.7968396d-01 -8.6410499d-02 3.0934105d-02 9 3.5000591d-01 -1.9772042d-01 -9.4108580d-02 3.3132934d-02 10 1.8904261d-01 3.0506592d-02 3.5820103d-02 -1.3582584d-02 11 3.3636499d-02 4.3977236d-01 3.1152148d-01 -1.2174307d-01 12 7.2937632d-04 4.8620657d-01 3.7496842d-01 -1.4182406d-01 13 8.8153537d-05 1.5177381d-01 -1.8388078d-01 9.8658247d-02 14 -1.5562605d-04 8.6146740d-03 -6.4637689d-01 3.6303275d-01 15 2.7564015d-06 1.4507807d-03 -3.5977969d-01 1.8056179d-01 16 -7.8395909d-06 -3.6469550d-04 -3.7676852d-02 -4.3922301d-01 17 3.1863797d-06 1.3996578d-04 1.3147081d-03 -6.0463252d-01 18 -8.5075344d-07 -3.6021162d-05 -3.3680834d-04 -1.6790910d-01 *** Small Component *** 19 6.6976143d-05 -3.2628159d-05 -1.5120021d-05 5.3361372d-06 20 3.1824379d-04 -1.5509393d-04 -7.2010481d-05 2.5554470d-05 21 1.1081044d-03 -5.4166579d-04 -2.5121966d-04 8.8700929d-05 22 3.1898166d-03 -1.5674579d-03 -7.2901597d-04 2.5874054d-04 23 7.8248541d-03 -3.8956158d-03 -1.8138936d-03 6.4098650d-04 24 1.6260714d-02 -8.2992059d-03 -3.8920747d-03 1.3838739d-03 25 2.7355521d-02 -1.4572428d-02 -6.8842231d-03 2.4380925d-03 26 3.4242884d-02 -1.9323873d-02 -9.2859997d-03 3.3238912d-03 27 2.7119646d-02 -1.5280006d-02 -7.2714016d-03 2.5600293d-03 28 1.0571920d-02 1.6602127d-03 1.9670263d-03 -7.4579561d-04 29 1.3516768d-03 1.7566792d-02 1.2433583d-02 -4.8584070d-03 30 2.1167545d-05 1.4140680d-02 1.0899192d-02 -4.1223548d-03 31 1.9127240d-06 3.1799315d-03 -3.8448656d-03 2.0626915d-03 32 -2.3652227d-06 1.2913633d-04 -9.6705638d-03 5.4305737d-03 33 4.4600998d-08 1.5330141d-05 -3.8154544d-03 1.9147267d-03 34 -6.1206955d-08 -2.5272210d-06 -2.6370052d-04 -3.0735414d-03 35 1.7678587d-08 6.4413922d-07 6.1559394d-06 -2.8323448d-03 36 -3.3447911d-09 -1.0464281d-07 -1.0097025d-06 -5.0389211d-04 3D- 4D- -3.5922597d+01 -4.7595767d+00 ------------ ------------ *** Large Component *** 1 2.1929532d-04 -1.0055746d-04 2 1.6812718d-03 -7.6941810d-04 3 9.6454179d-03 -4.4602455d-03 4 4.0602503d-02 -1.8856588d-02 5 1.2458752d-01 -5.9173667d-02 6 2.6810779d-01 -1.2719606d-01 7 3.7919126d-01 -1.7278407d-01 8 2.9715652d-01 -6.1172124d-02 9 9.7010312d-02 2.6727539d-01 10 8.0985658d-03 4.8759677d-01 11 3.8528650d-04 3.3198314d-01 12 -4.9655365d-05 7.1178894d-02 *** Small Component *** 13 8.3449016d-05 -3.8360728d-05 14 5.0459049d-04 -2.3082224d-04 15 1.9959232d-03 -9.2320050d-04 16 5.7491884d-03 -2.6699191d-03 17 1.2231685d-02 -5.8101210d-03 18 1.8569243d-02 -8.8123354d-03 19 1.8711220d-02 -8.5304757d-03 20 1.0531688d-02 -2.1725452d-03 21 2.4504280d-03 6.7807281d-03 22 1.3850948d-04 8.7349042d-03 23 2.4160622d-06 4.1298860d-03 24 -2.0307260d-06 5.8336099d-04 3D+ 4D+ -3.5156627d+01 -4.6206724d+00 ------------ ------------ *** Large Component *** 1 2.4156976d-04 -1.1078603d-04 2 2.2696430d-03 -1.0389150d-03 3 1.3041377d-02 -6.0312908d-03 4 5.1791108d-02 -2.4115600d-02 5 1.4754136d-01 -7.0258004d-02 6 2.9088866d-01 -1.3745586d-01 7 3.7588314d-01 -1.6732573d-01 8 2.6124799d-01 -2.0645654d-02 9 7.4923632d-02 3.0352523d-01 10 5.4211748d-03 4.7922485d-01 11 2.8695588d-04 3.0014652d-01 12 -3.0208019d-05 5.9611364d-02 *** Small Component *** 13 1.2584347d-04 -5.7670022d-05 14 6.8897287d-04 -3.1501528d-04 15 2.5280829d-03 -1.1681391d-03 16 6.7535140d-03 -3.1419813d-03 17 1.3367567d-02 -6.3610485d-03 18 1.8701184d-02 -8.8319418d-03 19 1.7339204d-02 -7.7160404d-03 20 8.7195767d-03 -6.9279439d-04 21 1.7988889d-03 7.2801751d-03 22 9.2512487d-05 8.1613454d-03 23 3.3640691d-06 3.5666353d-03 24 -2.2458037d-07 4.6889848d-04 4F- -3.3373591d-01 ------------ *** Large Component *** 1 8.9967139d-04 2 7.6380680d-03 3 3.3927863d-02 4 9.9833612d-02 5 2.0661990d-01 6 2.9787873d-01 7 3.2395120d-01 8 2.6913211d-01 9 1.6621779d-01 10 5.8208944d-02 *** Small Component *** 11 1.4536567d-04 12 7.4652519d-04 13 2.1712430d-03 14 4.3242370d-03 15 6.2069218d-03 16 6.2274280d-03 17 4.6737147d-03 18 2.6274646d-03 19 1.0619913d-03 20 2.2890262d-04 4F+ -3.2243702d-01 ------------ *** Large Component *** 1 -9.3090819d-04 2 -7.9414896d-03 3 -3.4979274d-02 4 -1.0221856d-01 5 -2.0859046d-01 6 -2.9847059d-01 7 -3.2261878d-01 8 -2.6711931d-01 9 -1.6552676d-01 10 -5.8300305d-02 *** Small Component *** 11 -1.5163764d-04 12 -7.6737461d-04 13 -2.2053367d-03 14 -4.3593964d-03 15 -6.1699750d-03 16 -6.1418617d-03 17 -4.5812208d-03 18 -2.5652614d-03 19 -1.0395182d-03 20 -2.2511806d-04 * Radial Moments Sym Orb S+ 1 9.33266d+03 6.46851d+01 2.40893d-02 7.89367d-04 3.27563d-05 1.64860d-06 2 1.14218d+03 1.53011d+01 1.02463d-01 1.24513d-02 1.72353d-03 2.68760d-04 3 2.40634d+02 5.55142d+00 2.70847d-01 8.39562d-02 2.86672d-02 1.06899d-02 4 5.46072d+01 2.27529d+00 6.22428d-01 4.36698d-01 3.34211d-01 2.77052d-01 5 8.73851d+00 8.56328d-01 1.53175d+00 2.63543d+00 4.98171d+00 1.03039d+01 6 6.64287d-01 2.55870d-01 4.83403d+00 2.65562d+01 1.63357d+02 1.11767d+03 P- 1 3.62989d+02 1.52414d+01 8.61434d-02 9.15246d-03 1.15717d-03 1.69942d-04 2 7.68065d+01 5.45334d+00 2.61011d-01 7.91812d-02 2.67438d-02 9.96192d-03 3 1.69947d+01 2.16775d+00 6.41355d-01 4.67346d-01 3.74035d-01 3.26496d-01 4 2.43184d+00 7.55021d-01 1.72374d+00 3.36660d+00 7.29794d+00 1.74644d+01 P+ 1 2.58088d+02 1.37632d+01 9.24077d-02 1.04016d-02 1.38460d-03 2.13309d-04 2 5.53972d+01 5.08727d+00 2.73026d-01 8.64445d-02 3.04425d-02 1.18111d-02 3 1.24384d+01 2.05368d+00 6.67440d-01 5.05975d-01 4.21337d-01 3.82737d-01 4 1.76859d+00 7.13693d-01 1.81038d+00 3.71899d+00 8.50577d+00 2.15814d+01 D- 1 3.05862d+01 4.94070d+00 2.44612d-01 7.05181d-02 2.35133d-02 8.93704d-03 2 6.06022d+00 1.82603d+00 7.23428d-01 6.06748d-01 5.71988d-01 6.02284d-01 D+ 1 2.92045d+01 4.84768d+00 2.48396d-01 7.25778d-02 2.45005d-02 9.42138d-03 2 5.78246d+00 1.79580d+00 7.33399d-01 6.23414d-01 5.95695d-01 6.35915d-01 F- 1 2.01951d+00 1.22837d+00 1.08721d+00 1.57140d+00 2.97840d+00 7.21737d+00 F+ 1 1.98138d+00 1.21633d+00 1.09996d+00 1.61258d+00 3.10854d+00 7.67750d+00 ======================================================================================== Neodium [Xe]6s(2)5d(0)4f(4) Nuclear Charge = 60.0000000000 Atomic Mass = 142.0000000000 Nuclear Radius = 1.203101d-04 Speed of Light = 137.0359895000 S+ P- P+ D- D+ F- F+ Number of Closed Shells 6 4 4 2 2 0 0 Open Shells 0 0 0 0 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.01498501 0.0 0.0 0.0 0.0 0.0 4.0 0.0 2 0.15984016 0.0 0.0 0.0 0.0 0.0 3.0 1.0 3 0.41958042 0.0 0.0 0.0 0.0 0.0 2.0 2.0 4 0.33566434 0.0 0.0 0.0 0.0 0.0 1.0 3.0 5 0.06993007 0.0 0.0 0.0 0.0 0.0 0.0 4.0 * Energies Total Energy = -9.62512980344837d+03 Mass Energy = -9.62418516436559d+03 Kinetic Energy = 2.00027200306235d+04 Potential Energy = -2.00036646697063d+04 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 4.7602285281d+07 1.0000000000d+00 1.0000000000d+00 2 1.0547662096d+07 1.0000000000d+00 1.0000000000d+00 3 3.0613636778d+06 1.0000000000d+00 1.0000000000d+00 4 9.8115533353d+05 1.0000000000d+00 1.0000000000d+00 5 3.4175392940d+05 1.0000000000d+00 1.0000000000d+00 6 1.2666380121d+05 1.0000000000d+00 1.0000000000d+00 7 4.9606484395d+04 1.0000000000d+00 1.0000000000d+00 8 2.0398717084d+04 1.0000000000d+00 1.0000000000d+00 9 8.7621081537d+03 1.0000000000d+00 1.0000000000d+00 10 3.9114810986d+03 1.0000000000d+00 1.0000000000d+00 11 1.8065917176d+03 1.0000000000d+00 1.0000000000d+00 12 8.5915140401d+02 1.0000000000d+00 1.0000000000d+00 13 4.1728754145d+02 1.0000000000d+00 1.0000000000d+00 14 2.0115867930d+02 1.0000000000d+00 1.0000000000d+00 15 1.0250724865d+02 1.0000000000d+00 1.0000000000d+00 16 5.2357157586d+01 1.0000000000d+00 1.0000000000d+00 17 2.5279713466d+01 1.0000000000d+00 1.0000000000d+00 18 1.3846089832d+01 1.0000000000d+00 1.0000000000d+00 19 7.2820726561d+00 1.0000000000d+00 1.0000000000d+00 20 3.6418302171d+00 1.0000000000d+00 1.0000000000d+00 21 1.8360598535d+00 1.0000000000d+00 1.0000000000d+00 22 6.3063632194d-01 1.0000000000d+00 1.0000000000d+00 23 2.8021935779d-01 1.0000000000d+00 1.0000000000d+00 24 5.1191350712d-02 1.0000000000d+00 1.0000000000d+00 25 2.1442579364d-02 1.0000000000d+00 1.0000000000d+00 P- 1 4.4812466730d+06 1.0000000000d+00 1.0000000000d+00 2 6.6872818722d+05 1.0000000000d+00 1.0000000000d+00 3 1.4016959253d+05 1.0000000000d+00 1.0000000000d+00 4 3.5943415078d+04 1.0000000000d+00 1.0000000000d+00 5 1.0768698315d+04 1.0000000000d+00 1.0000000000d+00 6 3.6767687407d+03 1.0000000000d+00 1.0000000000d+00 7 1.4010429045d+03 1.0000000000d+00 1.0000000000d+00 8 5.8279884955d+02 1.0000000000d+00 1.0000000000d+00 9 2.5901438042d+02 1.0000000000d+00 1.0000000000d+00 10 1.2086716438d+02 1.0000000000d+00 1.0000000000d+00 11 5.8239065706d+01 1.0000000000d+00 1.0000000000d+00 12 2.7607703084d+01 1.0000000000d+00 1.0000000000d+00 13 1.3557631271d+01 1.0000000000d+00 1.0000000000d+00 14 6.1972066013d+00 1.0000000000d+00 1.0000000000d+00 15 2.9405717469d+00 1.0000000000d+00 1.0000000000d+00 16 1.2881436118d+00 1.0000000000d+00 1.0000000000d+00 17 5.4592631688d-01 1.0000000000d+00 1.0000000000d+00 18 2.1284006823d-01 1.0000000000d+00 1.0000000000d+00 P+ 1 1.8621973871d+05 1.0000000000d+00 1.0000000000d+00 2 3.9905701329d+04 1.0000000000d+00 1.0000000000d+00 3 1.2082690186d+04 1.0000000000d+00 1.0000000000d+00 4 4.3836904493d+03 1.0000000000d+00 1.0000000000d+00 5 1.7867112142d+03 1.0000000000d+00 1.0000000000d+00 6 7.9083736426d+02 1.0000000000d+00 1.0000000000d+00 7 3.7229936095d+02 1.0000000000d+00 1.0000000000d+00 8 1.8331693144d+02 1.0000000000d+00 1.0000000000d+00 9 9.3395676378d+01 1.0000000000d+00 1.0000000000d+00 10 4.8439305964d+01 1.0000000000d+00 1.0000000000d+00 11 2.4981753691d+01 1.0000000000d+00 1.0000000000d+00 12 1.3212826464d+01 1.0000000000d+00 1.0000000000d+00 13 6.8557548724d+00 1.0000000000d+00 1.0000000000d+00 14 3.5039756748d+00 1.0000000000d+00 1.0000000000d+00 15 1.7592639592d+00 1.0000000000d+00 1.0000000000d+00 16 7.6528862311d-01 1.0000000000d+00 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-9.9453713d-07 -5.1362404d-04 3D- 4D- -3.7847690d+01 -5.0264529d+00 ------------ ------------ *** Large Component *** 1 2.1754804d-04 -1.0053808d-04 2 1.6499647d-03 -7.6107829d-04 3 9.4459434d-03 -4.4025267d-03 4 3.9906951d-02 -1.8681145d-02 5 1.2314267d-01 -5.8953091d-02 6 2.6676698d-01 -1.2765940d-01 7 3.7945741d-01 -1.7446512d-01 8 2.9878479d-01 -6.2453211d-02 9 9.7876211d-02 2.6856894d-01 10 8.2552934d-03 4.8856810d-01 11 4.3453400d-04 3.3080418d-01 12 -3.2650452d-05 7.0406104d-02 *** Small Component *** 13 8.3265150d-05 -3.8579573d-05 14 5.0402532d-04 -2.3239108d-04 15 2.0005663d-03 -9.3267731d-04 16 5.7946142d-03 -2.7124451d-03 17 1.2405479d-02 -5.9396082d-03 18 1.8962752d-02 -9.0773637d-03 19 1.9222569d-02 -8.8428947d-03 20 1.0873973d-02 -2.2778896d-03 21 2.5389528d-03 6.9984440d-03 22 1.4479826d-04 8.9906445d-03 23 2.9683740d-06 4.2256887d-03 24 -2.0278338d-06 5.9174578d-04 3D+ 4D+ -3.7013283d+01 -4.8732914d+00 ------------ ------------ *** Large Component *** 1 2.4172775d-04 -1.1171876d-04 2 2.2682826d-03 -1.0465478d-03 3 1.3032341d-02 -6.0746770d-03 4 5.1800852d-02 -2.4316363d-02 5 1.4774254d-01 -7.0927428d-02 6 2.9155101d-01 -1.3894214d-01 7 3.7623599d-01 -1.6858755d-01 8 2.6010858d-01 -1.8196308d-02 9 7.3991170d-02 3.0796342d-01 10 5.3684527d-03 4.7899958d-01 11 3.2227272d-04 2.9626587d-01 12 -1.3547705d-05 5.7996208d-02 *** Small Component *** 13 1.2802461d-04 -5.9121996d-05 14 7.0153042d-04 -3.2328990d-04 15 2.5764660d-03 -1.1998327d-03 16 6.8929773d-03 -3.2328101d-03 17 1.3666249d-02 -6.5559551d-03 18 1.9144685d-02 -9.1181222d-03 19 1.7736811d-02 -7.9449504d-03 20 8.8771517d-03 -6.2515403d-04 21 1.8174511d-03 7.5565401d-03 22 9.3767660d-05 8.3486494d-03 23 3.8706177d-06 3.6027136d-03 24 -9.5165029d-08 4.6627817d-04 4F- -3.6883660d-01 ------------ *** Large Component *** 1 -8.6654346d-04 2 -7.4224996d-03 3 -3.3496492d-02 4 -9.9398444d-02 5 -2.0736432d-01 6 -2.9939673d-01 7 -3.2420658d-01 8 -2.6715950d-01 9 -1.6322097d-01 10 -5.6308252d-02 *** Small Component *** 11 -1.4507842d-04 12 -7.5396727d-04 13 -2.2307612d-03 14 -4.4872467d-03 15 -6.5004868d-03 16 -6.5429817d-03 17 -4.8979459d-03 18 -2.7360706d-03 19 -1.0958268d-03 20 -2.3317372d-04 4F+ -3.5492353d-01 ------------ *** Large Component *** 1 9.3879106d-04 2 8.0133502d-03 3 3.5471555d-02 4 1.0378483d-01 5 2.1139235d-01 6 3.0074308d-01 7 3.2189576d-01 8 2.6307714d-01 9 1.6066262d-01 10 5.5516412d-02 *** Small Component *** 11 1.5724601d-04 12 7.9760648d-04 13 2.3075048d-03 14 4.5755106d-03 15 6.4754033d-03 16 6.4217313d-03 17 4.7524235d-03 18 2.6322810d-03 19 1.0536610d-03 20 2.2451095d-04 * Radial Moments Sym Orb S+ 1 9.76931d+03 6.60443d+01 2.36250d-02 7.59703d-04 3.09474d-05 1.52933d-06 2 1.20361d+03 1.56533d+01 1.00375d-01 1.19527d-02 1.62135d-03 2.47752d-04 3 2.55045d+02 5.68925d+00 2.64870d-01 8.02994d-02 2.68124d-02 9.77558d-03 4 5.82773d+01 2.33686d+00 6.07334d-01 4.15840d-01 3.10570d-01 2.51211d-01 5 9.27790d+00 8.76660d-01 1.49753d+00 2.51998d+00 4.66112d+00 9.43893d+00 6 6.88363d-01 2.59441d-01 4.76776d+00 2.58524d+01 1.57097d+02 1.06257d+03 P- 1 3.82156d+02 1.55928d+01 8.43109d-02 8.77106d-03 1.08601d-03 1.56199d-04 2 8.13916d+01 5.59135d+00 2.54991d-01 7.55807d-02 2.49385d-02 9.07331d-03 3 1.81433d+01 2.22892d+00 6.24924d-01 4.43794d-01 3.46143d-01 2.94443d-01 4 2.57502d+00 7.73006d-01 1.68482d+00 3.21794d+00 6.82567d+00 1.59915d+01 P+ 1 2.68019d+02 1.40250d+01 9.06806d-02 1.00157d-02 1.30808d-03 1.97695d-04 2 5.79217d+01 5.20192d+00 2.67155d-01 8.27693d-02 2.85169d-02 1.08218d-02 3 1.31002d+01 2.10678d+00 6.51346d-01 4.81956d-01 3.91726d-01 3.47309d-01 4 1.84477d+00 7.28619d-01 1.77385d+00 3.57264d+00 8.01743d+00 1.99759d+01 D- 1 3.20367d+01 5.05716d+00 2.38887d-01 6.72308d-02 2.18774d-02 8.11310d-03 2 6.41713d+00 1.87936d+00 7.03343d-01 5.73633d-01 5.25847d-01 5.38421d-01 D+ 1 3.05372d+01 4.95854d+00 2.42712d-01 6.92634d-02 2.28280d-02 8.56814d-03 2 6.11145d+00 1.84702d+00 7.13410d-01 5.90005d-01 5.48509d-01 5.69713d-01 F- 1 2.21181d+00 1.28853d+00 1.03158d+00 1.40893d+00 2.51638d+00 5.73873d+00 F+ 1 2.16787d+00 1.27523d+00 1.04436d+00 1.44810d+00 2.63370d+00 6.13236d+00 ======================================================================================== Promethium [Xe]6s(2)5d(0)4f(5) Nuclear Charge = 61.0000000000 Atomic Mass = 145.0000000000 Nuclear Radius = 1.210542d-04 Speed of Light = 137.0359895000 S+ P- P+ D- D+ F- F+ Number of Closed Shells 6 4 4 2 2 0 0 Open Shells 0 0 0 0 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.00299700 0.0 0.0 0.0 0.0 0.0 5.0 0.0 2 0.05994006 0.0 0.0 0.0 0.0 0.0 4.0 1.0 3 0.27972028 0.0 0.0 0.0 0.0 0.0 3.0 2.0 4 0.41958042 0.0 0.0 0.0 0.0 0.0 2.0 3.0 5 0.20979021 0.0 0.0 0.0 0.0 0.0 1.0 4.0 6 0.02797203 0.0 0.0 0.0 0.0 0.0 0.0 5.0 * Energies Total Energy = -1.00220886922820d+04 Mass Energy = -1.00210323706506d+04 Kinetic Energy = 2.08563842349568d+04 Potential Energy = -2.08574405565882d+04 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 4.6954545139d+07 1.0000000000d+00 1.0000000000d+00 2 1.0384236770d+07 1.0000000000d+00 1.0000000000d+00 3 3.0071483461d+06 1.0000000000d+00 1.0000000000d+00 4 9.6155323333d+05 1.0000000000d+00 1.0000000000d+00 5 3.3389626530d+05 1.0000000000d+00 1.0000000000d+00 6 1.2340593187d+05 1.0000000000d+00 1.0000000000d+00 7 4.8255750915d+04 1.0000000000d+00 1.0000000000d+00 8 1.9836197336d+04 1.0000000000d+00 1.0000000000d+00 9 8.5273409084d+03 1.0000000000d+00 1.0000000000d+00 10 3.8146748706d+03 1.0000000000d+00 1.0000000000d+00 11 1.7676092331d+03 1.0000000000d+00 1.0000000000d+00 12 8.4401485700d+02 1.0000000000d+00 1.0000000000d+00 13 4.1162207615d+02 1.0000000000d+00 1.0000000000d+00 14 1.9804354296d+02 1.0000000000d+00 1.0000000000d+00 15 1.0147844458d+02 1.0000000000d+00 1.0000000000d+00 16 5.2116159682d+01 1.0000000000d+00 1.0000000000d+00 17 2.5134300802d+01 1.0000000000d+00 1.0000000000d+00 18 1.3747170751d+01 1.0000000000d+00 1.0000000000d+00 19 7.1737829107d+00 1.0000000000d+00 1.0000000000d+00 20 3.6660181581d+00 1.0000000000d+00 1.0000000000d+00 21 1.8618253682d+00 1.0000000000d+00 1.0000000000d+00 22 6.5590700254d-01 1.0000000000d+00 1.0000000000d+00 23 2.8962231528d-01 1.0000000000d+00 1.0000000000d+00 24 5.2557291369d-02 1.0000000000d+00 1.0000000000d+00 25 2.1905519464d-02 1.0000000000d+00 1.0000000000d+00 P- 1 4.5772752151d+06 1.0000000000d+00 1.0000000000d+00 2 6.7958019233d+05 1.0000000000d+00 1.0000000000d+00 3 1.4209844345d+05 1.0000000000d+00 1.0000000000d+00 4 3.6432851434d+04 1.0000000000d+00 1.0000000000d+00 5 1.0907184990d+04 1.0000000000d+00 1.0000000000d+00 6 3.7195098603d+03 1.0000000000d+00 1.0000000000d+00 7 1.4162812067d+03 1.0000000000d+00 1.0000000000d+00 8 5.8951973677d+02 1.0000000000d+00 1.0000000000d+00 9 2.6240693472d+02 1.0000000000d+00 1.0000000000d+00 10 1.2268586132d+02 1.0000000000d+00 1.0000000000d+00 11 5.9218607274d+01 1.0000000000d+00 1.0000000000d+00 12 2.8222831285d+01 1.0000000000d+00 1.0000000000d+00 13 1.3912692498d+01 1.0000000000d+00 1.0000000000d+00 14 6.3698060066d+00 1.0000000000d+00 1.0000000000d+00 15 3.0156500811d+00 1.0000000000d+00 1.0000000000d+00 16 1.3032261695d+00 1.0000000000d+00 1.0000000000d+00 17 5.5778642341d-01 1.0000000000d+00 1.0000000000d+00 18 2.1801128882d-01 1.0000000000d+00 1.0000000000d+00 P+ 1 1.8772783111d+05 1.0000000000d+00 1.0000000000d+00 2 4.0189181490d+04 1.0000000000d+00 1.0000000000d+00 3 1.2152355928d+04 1.0000000000d+00 1.0000000000d+00 4 4.4062113533d+03 1.0000000000d+00 1.0000000000d+00 5 1.7969264348d+03 1.0000000000d+00 1.0000000000d+00 6 7.9619364691d+02 1.0000000000d+00 1.0000000000d+00 7 3.7524641353d+02 1.0000000000d+00 1.0000000000d+00 8 1.8502100697d+02 1.0000000000d+00 1.0000000000d+00 9 9.4421657348d+01 1.0000000000d+00 1.0000000000d+00 10 4.9060550282d+01 1.0000000000d+00 1.0000000000d+00 11 2.5398510534d+01 1.0000000000d+00 1.0000000000d+00 12 1.3469554683d+01 1.0000000000d+00 1.0000000000d+00 13 6.9954317113d+00 1.0000000000d+00 1.0000000000d+00 14 3.5822437424d+00 1.0000000000d+00 1.0000000000d+00 15 1.8012632470d+00 1.0000000000d+00 1.0000000000d+00 16 7.8701155652d-01 1.0000000000d+00 1.0000000000d+00 17 3.5089568542d-01 1.0000000000d+00 1.0000000000d+00 18 1.4359644394d-01 1.0000000000d+00 1.0000000000d+00 D- 1 6.4749763119d+03 1.0000000000d+00 1.0000000000d+00 2 1.6613910554d+03 1.0000000000d+00 1.0000000000d+00 3 5.8932367678d+02 1.0000000000d+00 1.0000000000d+00 4 2.4627606500d+02 1.0000000000d+00 1.0000000000d+00 5 1.1327143624d+02 1.0000000000d+00 1.0000000000d+00 6 5.5431096271d+01 1.0000000000d+00 1.0000000000d+00 7 2.7993341514d+01 1.0000000000d+00 1.0000000000d+00 8 1.4462131249d+01 1.0000000000d+00 1.0000000000d+00 9 7.4189691038d+00 1.0000000000d+00 1.0000000000d+00 10 3.7132595184d+00 1.0000000000d+00 1.0000000000d+00 11 1.7965677852d+00 1.0000000000d+00 1.0000000000d+00 12 7.8098470436d-01 1.0000000000d+00 1.0000000000d+00 D+ 1 4.0514805218d+03 1.0000000000d+00 1.0000000000d+00 2 1.1976124438d+03 1.0000000000d+00 1.0000000000d+00 3 4.6112846461d+02 1.0000000000d+00 1.0000000000d+00 4 2.0299637577d+02 1.0000000000d+00 1.0000000000d+00 5 9.6651066380d+01 1.0000000000d+00 1.0000000000d+00 6 4.8364767365d+01 1.0000000000d+00 1.0000000000d+00 7 2.4860663344d+01 1.0000000000d+00 1.0000000000d+00 8 1.3015950894d+01 1.0000000000d+00 1.0000000000d+00 9 6.7490948629d+00 1.0000000000d+00 1.0000000000d+00 10 3.4062808187d+00 1.0000000000d+00 1.0000000000d+00 11 1.6573691677d+00 1.0000000000d+00 1.0000000000d+00 12 7.2266538218d-01 1.0000000000d+00 1.0000000000d+00 F- 1 2.9134701536d+02 1.0000000000d+00 1.0000000000d+00 2 9.8403908921d+01 1.0000000000d+00 1.0000000000d+00 3 4.1351074886d+01 1.0000000000d+00 1.0000000000d+00 4 1.8872056229d+01 1.0000000000d+00 1.0000000000d+00 5 9.0822935121d+00 1.0000000000d+00 1.0000000000d+00 6 4.4159414318d+00 1.0000000000d+00 1.0000000000d+00 7 2.1118071779d+00 1.0000000000d+00 1.0000000000d+00 8 9.7095760257d-01 1.0000000000d+00 1.0000000000d+00 9 4.1707272048d-01 1.0000000000d+00 1.0000000000d+00 10 1.5852564254d-01 1.0000000000d+00 1.0000000000d+00 F+ 1 2.6600126657d+02 1.0000000000d+00 1.0000000000d+00 2 9.1651587121d+01 1.0000000000d+00 1.0000000000d+00 3 3.8899291477d+01 1.0000000000d+00 1.0000000000d+00 4 1.7857347199d+01 1.0000000000d+00 1.0000000000d+00 5 8.6298862345d+00 1.0000000000d+00 1.0000000000d+00 6 4.2029403545d+00 1.0000000000d+00 1.0000000000d+00 7 2.0119539175d+00 1.0000000000d+00 1.0000000000d+00 8 9.2457814270d-01 1.0000000000d+00 1.0000000000d+00 9 3.9669885976d-01 1.0000000000d+00 1.0000000000d+00 10 1.5057191206d-01 1.0000000000d+00 1.0000000000d+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ -1.6701767d+03 -2.7569916d+02 -6.1898463d+01 -1.3099549d+01 -1.9181869d+00 -1.7635790d-01 ------------ ------------ ------------ ------------ ------------ ------------ *** Large Component *** 1 8.8296473d-05 -3.1697003d-05 1.4590939d-05 6.9421248d-06 -2.7210803d-06 -7.1022333d-07 2 2.2481897d-04 -8.0988556d-05 3.7304629d-05 1.7752064d-05 -6.9562602d-06 -1.8153629d-06 3 5.4070892d-04 -1.9558461d-04 9.0130357d-05 4.2892096d-05 -1.6816129d-05 -4.3895605d-06 4 1.2405754d-03 -4.5161632d-04 2.0836488d-04 9.9193186d-05 -3.8864169d-05 -1.0141319d-05 5 2.8531329d-03 -1.0465862d-03 4.8325605d-04 2.3007144d-04 -9.0236854d-05 -2.3558607d-05 6 6.5706940d-03 -2.4340225d-03 1.1260768d-03 5.3642738d-04 -2.1011882d-04 -5.4819102d-05 7 1.5131740d-02 -5.6717135d-03 2.6269427d-03 1.2514398d-03 -4.9115617d-04 -1.2826416d-04 8 3.4321631d-02 -1.3094907d-02 6.0869566d-03 2.9029269d-03 -1.1366148d-03 -2.9645224d-04 9 7.4736758d-02 -2.9363831d-02 1.3697059d-02 6.5349474d-03 -2.5677772d-03 -6.7087179d-04 10 1.4929391d-01 -6.2111175d-02 2.9283899d-02 1.4012297d-02 -5.4843367d-03 -1.4297903d-03 11 2.5337396d-01 -1.1746813d-01 5.6270035d-02 2.7004861d-02 -1.0642822d-02 -2.7833954d-03 12 3.1711128d-01 -1.7909652d-01 8.9095313d-02 4.3170677d-02 -1.6888339d-02 -4.3974477d-03 13 2.2784245d-01 -1.5255800d-01 7.8670863d-02 3.8387855d-02 -1.5370216d-02 -4.0452413d-03 14 5.7487657d-02 1.3281299d-01 -9.1620397d-02 -4.7547138d-02 1.9612235d-02 5.2099544d-03 15 -8.6640932d-04 5.2357816d-01 -4.5424122d-01 -2.5062150d-01 1.0003507d-01 2.6043743d-02 16 1.6815640d-03 4.3432244d-01 -4.9139723d-01 -2.9322349d-01 1.2427421d-01 3.3053031d-02 17 -1.1193350d-03 8.4518026d-02 3.2225180d-01 2.5541474d-01 -1.2029006d-01 -3.2864323d-02 18 7.4966954d-04 -6.3048335d-03 7.9947700d-01 9.5684236d-01 -4.4685610d-01 -1.1803372d-01 19 -4.4239922d-04 3.3618506d-03 2.5515399d-01 1.6199345d-01 -8.6923481d-02 -2.6523584d-02 20 2.3454678d-04 -1.6612034d-03 1.0529604d-02 -9.3462294d-01 7.0614766d-01 2.0676647d-01 21 -9.1052412d-05 5.2821832d-04 2.0316067d-03 -5.1697365d-01 5.2716494d-01 1.5527779d-01 22 2.7324191d-05 -1.5077325d-04 -3.5943966d-04 -2.5895926d-02 -7.8875621d-01 -2.8900276d-01 23 -1.0805728d-05 6.2601529d-05 6.4743786d-05 3.0733292d-03 -6.0524010d-01 -4.1445107d-01 24 2.6454449d-06 -1.4821624d-05 -2.4045614d-05 -7.0587907d-04 -1.6482168d-02 7.0676485d-01 25 -1.2285330d-06 6.8861993d-06 1.0998722d-05 3.1670409d-04 5.1461121d-03 4.8340700d-01 *** Small Component *** 26 1.4567917d-04 -5.2166683d-05 2.4001268d-05 1.1417526d-05 -4.4770658d-06 -1.1687923d-06 27 4.8075901d-04 -1.7220647d-04 7.9264077d-05 3.7714971d-05 -1.4772021d-05 -3.8541859d-06 28 1.0479424d-03 -3.7547243d-04 1.7274989d-04 8.2175405d-05 -3.2231537d-05 -8.4155737d-06 29 2.2000688d-03 -7.8900108d-04 3.6327099d-04 1.7286709d-04 -6.7687140d-05 -1.7657546d-05 30 4.2947952d-03 -1.5421499d-03 7.0969419d-04 3.3760141d-04 -1.3245788d-04 -3.4589617d-05 31 8.0557508d-03 -2.9021083d-03 1.3372879d-03 6.3650815d-04 -2.4915541d-04 -6.4986649d-05 32 1.4374035d-02 -5.2095725d-03 2.4006689d-03 1.1422947d-03 -4.4838700d-04 -1.1711455d-04 33 2.4381858d-02 -8.9585582d-03 4.1418271d-03 1.9729768d-03 -7.7204519d-04 -2.0132481d-04 34 3.8649992d-02 -1.4593454d-02 6.7679619d-03 3.2247742d-03 -1.2670711d-03 -3.3107114d-04 35 5.5323831d-02 -2.2114988d-02 1.0368837d-02 4.9554770d-03 -1.9386584d-03 -5.0535001d-04 36 6.6746505d-02 -2.9773581d-02 1.4188265d-02 6.8012399d-03 -2.6800894d-03 -7.0093970d-04 37 5.9263744d-02 -3.2295683d-02 1.5997570d-02 7.7444553d-03 -3.0288111d-03 -7.8860347d-04 38 3.0172177d-02 -1.9683576d-02 1.0142631d-02 4.9485006d-03 -1.9808847d-03 -5.2129210d-04 39 5.3202538d-03 1.1534247d-02 -7.8891402d-03 -4.0864588d-03 1.6864820d-03 4.4818378d-04 40 -5.8943341d-05 3.3354326d-02 -2.8769196d-02 -1.5855976d-02 6.3271762d-03 1.6471656d-03 41 8.0465553d-05 1.9909583d-02 -2.2442715d-02 -1.3386797d-02 5.6726755d-03 1.5086911d-03 42 -3.7328342d-05 2.6968435d-03 1.0169818d-02 8.0462124d-03 -3.7890103d-03 -1.0352760d-03 43 1.8621247d-05 -1.5038020d-04 1.8753233d-02 2.2417082d-02 -1.0467405d-02 -2.7648509d-03 44 -7.9711241d-06 5.8187856d-05 4.3227962d-03 2.7481143d-03 -1.4753940d-03 -4.5006723d-04 45 3.0396545d-06 -2.0696259d-05 1.2863067d-04 -1.1309285d-02 8.5426149d-03 2.5012706d-03 46 -8.5078006d-07 4.7742558d-06 1.7116518d-05 -4.4594445d-03 4.5463702d-03 1.3391581d-03 47 1.5534292d-07 -8.3456979d-07 -1.7136870d-06 -1.3250805d-04 -4.0369657d-03 -1.4790976d-03 48 -4.2025048d-08 2.3719337d-07 1.6960271d-07 1.0427848d-05 -2.0585300d-03 -1.4095764d-03 49 4.8843652d-09 -2.7189596d-08 -2.2434911d-08 -1.0160948d-06 -2.3879165d-05 1.0239681d-03 50 -1.6312380d-09 9.2174225d-09 4.1842225d-09 2.9292432d-07 4.8129207d-06 4.5215526d-04 2P- 3P- 4P- 5P- -2.6040330d+02 -5.5323794d+01 -1.0521102d+01 -1.1387959d+00 ------------ ------------ ------------ ------------ *** Large Component *** 1 1.0097762d-04 -4.8806370d-05 -2.2787426d-05 8.1480138d-06 2 3.1551457d-04 -1.5255669d-04 -7.1224377d-05 2.5464133d-05 3 8.7120975d-04 -4.2146514d-04 -1.9685795d-04 7.0408768d-05 4 2.3185181d-03 -1.1247721d-03 -5.2527410d-04 1.8773197d-04 5 6.4627857d-03 -3.1472646d-03 -1.4731767d-03 5.2747599d-04 6 1.9259161d-02 -9.4896750d-03 -4.4425537d-03 1.5871940d-03 7 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2.5593897d-03 -1.2499344d-03 -5.8599290d-04 2.1007356d-04 24 6.5562840d-03 -3.2397037d-03 -1.5166740d-03 5.4156501d-04 25 1.4813970d-02 -7.4285766d-03 -3.5037355d-03 1.2579048d-03 26 2.7785138d-02 -1.4501426d-02 -6.8659587d-03 2.4558164d-03 27 3.9130409d-02 -2.1471946d-02 -1.0355512d-02 3.7399918d-03 28 3.4460558d-02 -1.9653350d-02 -9.4421423d-03 3.3693378d-03 29 1.3808072d-02 3.7719138d-04 1.3721998d-03 -5.4122223d-04 30 1.3430101d-03 2.1101885d-02 1.5318942d-02 -6.0627646d-03 31 -1.5483973d-04 1.5353649d-02 1.0893939d-02 -4.0683653d-03 32 -9.0978401d-05 2.1434796d-03 -8.6579263d-03 4.5843848d-03 33 -4.9703925d-05 -5.0343470d-05 -9.5726115d-03 5.6922672d-03 34 -3.5292837d-05 2.6181503d-05 -1.3917933d-03 -1.2415775d-03 35 -1.0878163d-05 -5.5888789d-06 2.2595848d-05 -4.2939527d-03 36 -1.5418261d-05 1.7019539d-06 -4.2100274d-06 -1.3157933d-03 2P+ 3P+ 4P+ 5P+ -2.3975373d+02 -5.1080737d+01 -9.5886764d+00 -1.0103121d+00 ------------ ------------ ------------ ------------ *** Large Component *** 1 4.3908452d-05 -2.1660432d-05 -1.0132575d-05 3.5421796d-06 2 3.1216518d-04 -1.5432244d-04 -7.2325591d-05 2.5373334d-05 3 1.6532837d-03 -8.2032683d-04 -3.8415044d-04 1.3426345d-04 4 7.1418083d-03 -3.5641253d-03 -1.6739854d-03 5.8765402d-04 5 2.5809730d-02 -1.3051479d-02 -6.1365455d-03 2.1460142d-03 6 7.7526274d-02 -4.0202771d-02 -1.9045467d-02 6.6996137d-03 7 1.8487138d-01 -1.0005686d-01 -4.7740104d-02 1.6731154d-02 8 3.2160221d-01 -1.8431835d-01 -8.9522050d-02 3.1709352d-02 9 3.4642096d-01 -1.9540450d-01 -9.3393756d-02 3.2482621d-02 10 1.8090521d-01 4.6203124d-02 4.5954652d-02 -1.7180966d-02 11 3.0533600d-02 4.5496460d-01 3.2956707d-01 -1.2774537d-01 12 7.0947999d-04 4.7423089d-01 3.6391298d-01 -1.3525154d-01 13 -5.2638994d-06 1.3985763d-01 -2.2081762d-01 1.1486866d-01 14 -1.0491392d-04 7.2211119d-03 -6.4737074d-01 3.6280569d-01 15 -1.4760666d-05 1.4173180d-03 -3.3621953d-01 1.5558488d-01 16 7.8176293d-07 -3.5016004d-04 -3.3264066d-02 -4.4704467d-01 17 -3.8435165d-07 1.3601141d-04 9.6534337d-04 -5.9412890d-01 18 1.0685512d-07 -3.4694112d-05 -2.6187939d-04 -1.6513203d-01 *** Small Component *** 19 7.1698625d-05 -3.5243331d-05 -1.6466077d-05 5.7486800d-06 20 3.4099197d-04 -1.6769563d-04 -7.8526598d-05 2.7561388d-05 21 1.1898999d-03 -5.8695519d-04 -2.7447617d-04 9.5869807d-05 22 3.4215370d-03 -1.6970842d-03 -7.9610733d-04 2.7946497d-04 23 8.3586965d-03 -4.2016542d-03 -1.9729267d-03 6.8969127d-04 24 1.7272238d-02 -8.9067178d-03 -4.2145750d-03 1.4823265d-03 25 2.8804843d-02 -1.5512590d-02 -7.3938820d-03 2.5906596d-03 26 3.5548972d-02 -2.0289128d-02 -9.8464253d-03 3.4872161d-03 27 2.7512721d-02 -1.5477175d-02 -7.3962588d-03 2.5724593d-03 28 1.0382812d-02 2.5954424d-03 2.5928305d-03 -9.6919268d-04 29 1.2624329d-03 1.8689093d-02 1.3525991d-02 -5.2421248d-03 30 2.1142832d-05 1.4210622d-02 1.0898512d-02 -4.0505813d-03 31 -8.4685462d-09 3.0209978d-03 -4.7604637d-03 2.4760224d-03 32 -1.6793208d-06 1.1180702d-04 -9.9968882d-03 5.6016229d-03 33 -1.3511500d-07 1.5442038d-05 -3.6823225d-03 1.7038993d-03 34 -5.5134060d-09 -2.4989705d-06 -2.4079484d-04 -3.2355422d-03 35 3.0193992d-09 6.4132715d-07 4.6598789d-06 -2.8714118d-03 36 -1.0924091d-09 -1.0248949d-07 -8.0778680d-07 -5.1054319d-04 3D- 4D- -3.9806618d+01 -5.2922083d+00 ------------ ------------ *** Large Component *** 1 2.3725608d-04 -1.1040961d-04 2 1.7994579d-03 -8.3620849d-04 3 1.0267444d-02 -4.8205961d-03 4 4.2918068d-02 -2.0253088d-02 5 1.3005467d-01 -6.2783541d-02 6 2.7524583d-01 -1.3259360d-01 7 3.8071799d-01 -1.7509957d-01 8 2.8697393d-01 -4.8097094d-02 9 8.9379797d-02 2.8566635d-01 10 7.2239195d-03 4.8578547d-01 11 4.3104671d-04 3.1652622d-01 12 -1.0768890d-05 6.5275456d-02 *** Small Component *** 13 9.1037118d-05 -4.2469520d-05 14 5.4996309d-04 -2.5547003d-04 15 2.1747888d-03 -1.0213513d-03 16 6.2307272d-03 -2.9401708d-03 17 1.3111348d-02 -6.3302420d-03 18 1.9609252d-02 -9.4495782d-03 19 1.9362635d-02 -8.9106133d-03 20 1.0504201d-02 -1.7654438d-03 21 2.3358229d-03 7.5044163d-03 22 1.2694441d-04 9.0332873d-03 23 2.9017997d-06 4.0946715d-03 24 -1.9315094d-06 5.5606053d-04 3D+ 4D+ -3.8899262d+01 -5.1238647d+00 ------------ ------------ *** Large Component *** 1 2.4299198d-04 -1.1307600d-04 2 2.2786783d-03 -1.0588398d-03 3 1.3075443d-02 -6.1376555d-03 4 5.1957982d-02 -2.4568661d-02 5 1.4828209d-01 -7.1705570d-02 6 2.9269363d-01 -1.4054393d-01 7 3.7658433d-01 -1.6960059d-01 8 2.5832009d-01 -1.5017548d-02 9 7.2765604d-02 3.1243220d-01 10 5.2984160d-03 4.7834210d-01 11 3.5368794d-04 2.9242824d-01 12 2.1001163d-06 5.6458533d-02 *** Small Component *** 13 1.3068345d-04 -6.0762017d-05 14 7.1692676d-04 -3.3272298d-04 15 2.6323846d-03 -1.2344390d-03 16 7.0458709d-03 -3.3285579d-03 17 1.3985436d-02 -6.7577439d-03 18 1.9603746d-02 -9.4072517d-03 19 1.8116605d-02 -8.1562049d-03 20 9.0015742d-03 -5.2792251d-04 21 1.8261155d-03 7.8321161d-03 22 9.4604805d-05 8.5220200d-03 23 4.3450991d-06 3.6345786d-03 24 3.1704264d-08 4.6335958d-04 4F- -3.9857623d-01 ------------ *** Large Component *** 1 -7.9860821d-04 2 -6.9312541d-03 3 -3.1990344d-02 4 -9.6300360d-02 5 -2.0466495d-01 6 -2.9918074d-01 7 -3.2572690d-01 8 -2.6869252d-01 9 -1.6409652d-01 10 -5.6789169d-02 *** Small Component *** 11 -1.3942286d-04 12 -7.3670016d-04 13 -2.2322413d-03 14 -4.5626438d-03 15 -6.7399474d-03 16 -6.8766631d-03 17 -5.1792508d-03 18 -2.8975198d-03 19 -1.1598513d-03 20 -2.4746632d-04 4F+ -3.8180242d-01 ------------ *** Large Component *** 1 -8.7725488d-04 2 -7.5589762d-03 3 -3.4084083d-02 4 -1.0093007d-01 5 -2.0886496d-01 6 -3.0038067d-01 7 -3.2331842d-01 8 -2.6458542d-01 9 -1.6152657d-01 10 -5.5968708d-02 *** Small Component *** 11 -1.5311674d-04 12 -7.8551229d-04 13 -2.3185954d-03 14 -4.6615446d-03 15 -6.7124102d-03 16 -6.7391656d-03 17 -5.0195567d-03 18 -2.7847334d-03 19 -1.1136036d-03 20 -2.3772503d-04 * Radial Moments Sym Orb S+ 1 1.02233d+04 6.74193d+01 2.31750d-02 7.31499d-04 2.92595d-05 1.41994d-06 2 1.26803d+03 1.60106d+01 9.83546d-02 1.14799d-02 1.52642d-03 2.28618d-04 3 2.70183d+02 5.82850d+00 2.59120d-01 7.68592d-02 2.51064d-02 8.95340d-03 4 6.21146d+01 2.39838d+00 5.93000d-01 3.96507d-01 2.89184d-01 2.28386d-01 5 9.83085d+00 8.96564d-01 1.46547d+00 2.41417d+00 4.37362d+00 8.67940d+00 6 7.13014d-01 2.62927d-01 4.70507d+00 2.51954d+01 1.51322d+02 1.01231d+03 P- 1 4.02237d+02 1.59491d+01 8.25378d-02 8.40989d-03 1.02003d-03 1.43721d-04 2 8.62079d+01 5.73075d+00 2.49210d-01 7.22031d-02 2.32842d-02 8.27795d-03 3 1.93435d+01 2.29000d+00 6.09374d-01 4.22071d-01 3.21077d-01 2.66384d-01 4 2.72067d+00 7.90497d-01 1.64867d+00 3.08322d+00 6.40859d+00 1.47261d+01 P+ 1 2.78168d+02 1.42875d+01 8.90134d-02 9.65017d-03 1.23697d-03 1.83460d-04 2 6.05096d+01 5.31679d+00 2.61527d-01 7.93219d-02 2.67499d-02 9.93403d-03 3 1.37733d+01 2.15936d+00 6.36158d-01 4.59828d-01 3.65102d-01 3.16223d-01 4 1.91929d+00 7.42945d-01 1.74008d+00 3.44010d+00 7.58408d+00 1.85796d+01 D- 1 3.35236d+01 5.17376d+00 2.33425d-01 6.41696d-02 2.03912d-02 7.38293d-03 2 6.78011d+00 1.93200d+00 6.84599d-01 5.43586d-01 4.85155d-01 4.83695d-01 D+ 1 3.18990d+01 5.06930d+00 2.37292d-01 6.61769d-02 2.13079d-02 7.81137d-03 2 6.44457d+00 1.89745d+00 6.94775d-01 5.59702d-01 5.06882d-01 5.12909d-01 F- 1 2.40055d+00 1.34462d+00 9.85518d-01 1.28283d+00 2.18042d+00 4.72952d+00 F+ 1 2.35019d+00 1.32993d+00 9.98511d-01 1.32090d+00 2.28939d+00 5.07876d+00 ======================================================================================= Samarium [Xe]6s(2)5d(0)4f(6) Nuclear Charge = 62.0000000000 Atomic Mass = 152.0000000000 Nuclear Radius = 1.227514d-04 Speed of Light = 137.0359895000 S+ P- P+ D- D+ F- F+ Number of Closed Shells 6 4 4 2 2 0 0 Open Shells 0 0 0 0 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.00033300 0.0 0.0 0.0 0.0 0.0 6.0 0.0 2 0.01598402 0.0 0.0 0.0 0.0 0.0 5.0 1.0 3 0.13986014 0.0 0.0 0.0 0.0 0.0 4.0 2.0 4 0.37296037 0.0 0.0 0.0 0.0 0.0 3.0 3.0 5 0.34965035 0.0 0.0 0.0 0.0 0.0 2.0 4.0 6 0.11188811 0.0 0.0 0.0 0.0 0.0 1.0 5.0 7 0.00932401 0.0 0.0 0.0 0.0 0.0 0.0 6.0 * Energies Total Energy = -1.042915563101815d+04 Mass Energy = -1.042795953147895d+04 Kinetic Energy = 2.173406535295826d+04 Potential Energy = -2.173526145249747d+04 Correction to Virial = 1.193898082358527d+00 Virials -/ = 1.000055033401243d+00 -(CORR )/ = -5.493211062770746d-05 -[+(CORR )]/ = 1.000000101290615d+00 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 4.5991396326d+07 1.0000000000d+00 1.0000000000d+00 2 1.0230142914d+07 1.0000000000d+00 1.0000000000d+00 3 2.9794106376d+06 1.0000000000d+00 1.0000000000d+00 4 9.5774814429d+05 1.0000000000d+00 1.0000000000d+00 5 3.3440496360d+05 1.0000000000d+00 1.0000000000d+00 6 1.2412421928d+05 1.0000000000d+00 1.0000000000d+00 7 4.8694378411d+04 1.0000000000d+00 1.0000000000d+00 8 2.0064370904d+04 1.0000000000d+00 1.0000000000d+00 9 8.6439256348d+03 1.0000000000d+00 1.0000000000d+00 10 3.8739985711d+03 1.0000000000d+00 1.0000000000d+00 11 1.7982941027d+03 1.0000000000d+00 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3.1435584d-01 12 7.6777477d-06 6.3871751d-02 *** Small Component *** 13 9.1209934d-05 -4.2816887d-05 14 5.5476324d-04 -2.5938927d-04 15 2.1971906d-03 -1.0384287d-03 16 6.3126087d-03 -2.9984496d-03 17 1.3359454d-02 -6.4916294d-03 18 2.0048431d-02 -9.7301907d-03 19 1.9825143d-02 -9.1804248d-03 20 1.0754297d-02 -1.7937634d-03 21 2.3893400d-03 7.7517086d-03 22 1.3110065d-04 9.2681326d-03 23 3.1035610d-06 4.1594171d-03 24 -1.8946876d-06 5.5547656d-04 3D+ 4D+ -4.0816537d+01 -5.3737656d+00 ------------ ------------ *** Large Component *** 1 2.5167985d-04 -1.1782295d-04 2 2.3484358d-03 -1.0985284d-03 3 1.3471025d-02 -6.3632599d-03 4 5.3379862d-02 -2.5418803d-02 5 1.5142206d-01 -7.3717918d-02 6 2.9627240d-01 -1.4319065d-01 7 3.7633149d-01 -1.6956927d-01 8 2.5287353d-01 -7.0482116d-03 9 6.9378398d-02 3.2092573d-01 10 5.0017904d-03 4.7620290d-01 11 3.6553475d-04 2.8472641d-01 12 1.8888630d-05 5.3795427d-02 *** Small Component *** 13 1.3648071d-04 -6.3833904d-05 14 7.4699688d-04 -3.4897406d-04 15 2.7436194d-03 -1.2946566d-03 16 7.3243896d-03 -3.4843608d-03 17 1.4458035d-02 -7.0329723d-03 18 2.0101767d-02 -9.7089275d-03 19 1.8358512d-02 -8.2691347d-03 20 8.9426877d-03 -2.5452011d-04 21 1.7685003d-03 8.1713418d-03 22 9.0796307d-05 8.6238705d-03 23 4.5664230d-06 3.5987028d-03 24 1.7276661d-07 4.4870486d-04 4F- -4.2413065d-01 ------------ *** Large Component *** 1 -8.4161582d-04 2 -7.2619394d-03 3 -3.3390765d-02 4 -1.0005539d-01 5 -2.0982512d-01 6 -3.0205357d-01 7 -3.2380133d-01 8 -2.6324688d-01 9 -1.5853423d-01 10 -5.3968567d-02 *** Small Component *** 11 -1.4915285d-04 12 -7.8534884d-04 13 -2.3737062d-03 14 -4.8349019d-03 15 -7.0563698d-03 16 -7.0998139d-03 17 -5.2727390d-03 18 -2.9109970d-03 19 -1.1505337d-03 20 -2.4185345d-04 4F+ -4.0421650d-01 ------------ *** Large Component *** 1 -8.8827345d-04 2 -7.7232984d-03 3 -3.4992877d-02 4 -1.0350677d-01 5 -2.1273816d-01 6 -3.0274383d-01 7 -3.2176479d-01 8 -2.6033116d-01 9 -1.5740821d-01 10 -5.4057859d-02 *** Small Component *** 11 -1.5883061d-04 12 -8.2198392d-04 13 -2.4375976d-03 14 -4.8989731d-03 15 -7.0121415d-03 16 -6.9724318d-03 17 -5.1334379d-03 18 -2.8187832d-03 19 -1.1174753d-03 20 -2.3665169d-04 * Radial Moments Sym Orb S+ 1 1.06950d+04 6.88105d+01 2.27385d-02 7.04659d-04 2.76830d-05 1.31969d-06 2 1.33555d+03 1.63729d+01 9.63975d-02 1.10313d-02 1.43813d-03 2.11183d-04 3 2.86077d+02 5.96922d+00 2.53585d-01 7.36189d-02 2.35344d-02 8.21248d-03 4 6.61300d+01 2.45998d+00 5.79347d-01 3.78522d-01 2.69759d-01 2.08164d-01 5 1.04009d+01 9.16189d-01 1.43518d+00 2.31628d+00 4.11315d+00 8.00533d+00 6 7.38252d-01 2.66347d-01 4.64538d+00 2.45778d+01 1.45958d+02 9.66128d+02 P- 1 4.23307d+02 1.63105d+01 8.08209d-02 8.06756d-03 9.58802d-04 1.32381d-04 2 9.12744d+01 5.87158d+00 2.43653d-01 6.90304d-02 2.17658d-02 7.56493d-03 3 2.06012d+01 2.35111d+00 5.94610d-01 4.01951d-01 2.98431d-01 2.41651d-01 4 2.87047d+00 8.07712d-01 1.61449d+00 2.95820d+00 6.02763d+00 1.35842d+01 P+ 1 2.88536d+02 1.45506d+01 8.74031d-02 9.30362d-03 1.17080d-03 1.70461d-04 2 6.31617d+01 5.43189d+00 2.56126d-01 7.60838d-02 2.51256d-02 9.13543d-03 3 1.44590d+01 2.21154d+00 6.21771d-01 4.39351d-01 3.41034d-01 2.88776d-01 4 1.99285d+00 7.56822d-01 1.70853d+00 3.31859d+00 7.19402d+00 1.73446d+01 D- 1 3.50476d+01 5.29050d+00 2.28205d-01 6.13135d-02 1.90374d-02 6.73375d-03 2 7.14997d+00 1.98412d+00 6.67012d-01 5.16137d-01 4.48962d-01 4.36296d-01 D+ 1 3.32897d+01 5.17997d+00 2.32117d-01 6.32974d-02 1.99226d-02 7.13794d-03 2 6.78250d+00 1.94725d+00 6.77309d-01 5.32037d-01 4.69869d-01 4.63717d-01 F- 1 2.58799d+00 1.39784d+00 9.46106d-01 1.18090d+00 1.92457d+00 4.00689d+00 F+ 1 2.53056d+00 1.38164d+00 9.59424d-01 1.21844d+00 2.02784d+00 4.32470d+00 ======================================================================================= Europium [Xe]6s(2)5d(0)4f(7) Nuclear Charge = 63.0000000000 Atomic Mass = 153.0000000000 Nuclear Radius = 1.229896D-04 Speed of Light = 137.0359895000 S+ P- P+ D- D+ F- F+ Number of Closed Shells 6 4 4 2 2 0 0 Open Shells 0 0 0 0 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.00233100 0.0 0.0 0.0 0.0 0.0 6.0 1.0 2 0.04895105 0.0 0.0 0.0 0.0 0.0 5.0 2.0 3 0.24475524 0.0 0.0 0.0 0.0 0.0 4.0 3.0 4 0.40792541 0.0 0.0 0.0 0.0 0.0 3.0 4.0 5 0.24475524 0.0 0.0 0.0 0.0 0.0 2.0 5.0 6 0.04895105 0.0 0.0 0.0 0.0 0.0 1.0 6.0 7 0.00233100 0.0 0.0 0.0 0.0 0.0 0.0 7.0 * Energies Total Energy = -1.08464967599127D+04 Mass Energy = -1.08451721078652D+04 Kinetic Energy = 2.26364370697189D+04 Potential Energy = -2.26377617217664D+04 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 4.5973249959D+07 1.0000000000D+00 1.0000000000D+00 2 1.0277255753D+07 1.0000000000D+00 1.0000000000D+00 3 3.0268125767D+06 1.0000000000D+00 1.0000000000D+00 4 9.8300062438D+05 1.0000000000D+00 1.0000000000D+00 5 3.4552233438D+05 1.0000000000D+00 1.0000000000D+00 6 1.2882327038D+05 1.0000000000D+00 1.0000000000D+00 7 5.0719919934D+04 1.0000000000D+00 1.0000000000D+00 8 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1.0000000000D+00 6 4.6348914976D+00 1.0000000000D+00 1.0000000000D+00 7 2.2267294456D+00 1.0000000000D+00 1.0000000000D+00 8 1.0266943374D+00 1.0000000000D+00 1.0000000000D+00 9 4.4178135153D-01 1.0000000000D+00 1.0000000000D+00 10 1.6816070430D-01 1.0000000000D+00 1.0000000000D+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ -1.7935408D+03 -2.9879863D+02 -6.7588538D+01 -1.4258497D+01 -2.0310951D+00 -1.8088648D-01 ------------ ------------ ------------ ------------ ------------ ------------ *** Large Component *** 1 1.0290459D-04 -3.7250541D-05 1.7246485D-05 8.2525713D-06 3.2152136D-06 8.2176765D-07 2 2.5698362D-04 -9.3366159D-05 4.3256262D-05 2.0701714D-05 8.0631051D-06 2.0605347D-06 3 6.0524625D-04 -2.2082483D-04 1.0235445D-04 4.8989757D-05 1.9091126D-05 4.8799013D-06 4 1.3620819D-03 -5.0025790D-04 2.3216801D-04 1.1115555D-04 4.3287746D-05 1.1061195D-05 5 3.0815426D-03 -1.1407439D-03 5.2984578D-04 2.5371732D-04 9.8913547D-05 2.5287302D-05 6 6.9790908D-03 -2.6102008D-03 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6.7674266D-02 3.2610931D-01 10 4.8567348D-03 4.7479113D-01 11 3.9589632D-04 2.8016652D-01 12 3.0466013D-05 5.2207711D-02 *** Small Component *** 13 1.4020575D-04 -6.5941195D-05 14 7.6716104D-04 -3.6048854D-04 15 2.8169098D-03 -1.3368740D-03 16 7.5254900D-03 -3.6018446D-03 17 1.4835707D-02 -7.2602894D-03 18 2.0564056D-02 -9.9922169D-03 19 1.8682716D-02 -8.4359830D-03 20 9.0089841D-03 -9.2877258D-05 21 1.7575704D-03 8.4594512D-03 22 8.9872781D-05 8.7640004D-03 23 5.0440923D-06 3.6092596D-03 24 2.7467250D-07 4.4342311D-04 4F- -4.4626775D-01 ------------ *** Large Component *** 1 -9.0441773D-04 2 -7.7836938D-03 3 -3.5460909D-02 4 -1.0507075D-01 5 -2.1594174D-01 6 -3.0471768D-01 7 -3.2068744D-01 8 -2.5678736D-01 9 -1.5281365D-01 10 -5.1437895D-02 *** Small Component *** 11 -1.6201031D-04 12 -8.5142572D-04 13 -2.5513300D-03 14 -5.1449504D-03 15 -7.3710816D-03 16 -7.2814526D-03 17 -5.3178582D-03 18 -2.8967525D-03 19 -1.1333964D-03 20 -2.3602187D-04 4F+ -4.2290333D-01 ------------ *** Large Component *** 1 -9.2216177D-04 2 -7.9904273D-03 3 -3.6152599D-02 4 -1.0659783D-01 5 -2.1677744D-01 6 -3.0482399D-01 7 -3.2008541D-01 8 -2.5602770D-01 9 -1.5339342D-01 10 -5.2332652D-02 *** Small Component *** 11 -1.6777526D-04 12 -8.6657084D-04 13 -2.5686942D-03 14 -5.1509615D-03 15 -7.3021280D-03 16 -7.1815594D-03 17 -5.2278533D-03 18 -2.8395709D-03 19 -1.1160067D-03 20 -2.3490523D-04 * Radial Moments Sym Orb S+ 1 1.11873D+04 7.02192D+01 2.23147D-02 6.79092D-04 2.62086D-05 1.22769D-06 2 1.40658D+03 1.67407D+01 9.45006D-02 1.06050D-02 1.35591D-03 1.95271D-04 3 3.02824D+02 6.11148D+00 2.48250D-01 7.05628D-02 2.20836D-02 7.54338D-03 4 7.03488D+01 2.52176D+00 5.66309D-01 3.61738D-01 2.52046D-01 1.90160D-01 5 1.09932D+01 9.35642D-01 1.40638D+00 2.22510D+00 3.87538D+00 7.40223D+00 6 7.64414D-01 2.69729D-01 4.58802D+00 2.39916D+01 1.40924D+02 9.23221D+02 P- 1 4.45418D+02 1.66772D+01 7.91575D-02 7.74281D-03 9.01903D-04 1.22058D-04 2 9.66044D+01 6.01391D+00 2.38308D-01 6.60460D-02 2.03695D-02 6.92392D-03 3 2.19206D+01 2.41236D+00 5.80552D-01 3.83250D-01 2.77888D-01 2.19756D-01 4 3.02515D+00 8.24720D-01 1.58212D+00 2.84221D+00 5.68143D+00 1.25678D+01 P+ 1 2.99125D+02 1.48144D+01 8.58468D-02 8.97479D-03 1.10916D-03 1.58573D-04 2 6.58786D+01 5.54721D+00 2.50939D-01 7.30380D-02 2.36295D-02 8.41537D-03 3 1.51580D+01 2.26341D+00 6.08105D-01 4.20333D-01 3.19182D-01 2.64412D-01 4 2.06591D+00 7.70351D-01 1.67882D+00 3.20624D+00 6.83960D+00 1.62407D+01 D- 1 3.66088D+01 5.40741D+00 2.23212D-01 5.86441D-02 1.78014D-02 6.15482D-03 2 7.52728D+00 2.03585D+00 6.50444D-01 4.90932D-01 4.16568D-01 3.94929D-01 D+ 1 3.47095D+01 5.29055D+00 2.27168D-01 6.06061D-02 1.86573D-02 6.53683D-03 2 7.12571D+00 1.99654D+00 6.60872D-01 5.06648D-01 4.36744D-01 4.20780D-01 F- 1 2.77557D+00 1.44894D+00 9.11543D-01 1.09571D+00 1.72073D+00 3.45709D+00 F+ 1 2.71036D+00 1.43111D+00 9.25288D-01 1.13319D+00 1.82047D+00 3.75408D+00 =========================================================================================== Gadolinium [Xe]6s(2)5d(1)4f(7) Nuclear Charge = 64.0000000000 Atomic Mass = 158.0000000000 Nuclear Radius = 1.241652d-04 Speed of Light = 137.0359895000 S+ P- P+ D- D+ F- F+ Number of Closed Shells 6 4 4 2 2 0 0 Open Shells 0 0 0 1 1 1 1 Conf Weight Open Shell Occupation Numbers 1 0.00093240 0.0 0.0 0.0 1.0 0.0 6.0 1.0 2 0.01958042 0.0 0.0 0.0 1.0 0.0 5.0 2.0 3 0.09790210 0.0 0.0 0.0 1.0 0.0 4.0 3.0 4 0.16317016 0.0 0.0 0.0 1.0 0.0 3.0 4.0 5 0.09790210 0.0 0.0 0.0 1.0 0.0 2.0 5.0 6 0.01958042 0.0 0.0 0.0 1.0 0.0 1.0 6.0 7 0.00093240 0.0 0.0 0.0 1.0 0.0 0.0 7.0 8 0.00139860 0.0 0.0 0.0 0.0 1.0 6.0 1.0 9 0.02937063 0.0 0.0 0.0 0.0 1.0 5.0 2.0 10 0.14685315 0.0 0.0 0.0 0.0 1.0 4.0 3.0 11 0.24475524 0.0 0.0 0.0 0.0 1.0 3.0 4.0 12 0.14685315 0.0 0.0 0.0 0.0 1.0 2.0 5.0 13 0.02937063 0.0 0.0 0.0 0.0 1.0 1.0 6.0 14 0.00139860 0.0 0.0 0.0 0.0 1.0 0.0 7.0 * Energies Total Energy = -1.127422116532297d+04 Mass Energy = -1.127273544095215d+04 Kinetic Energy = 2.356406190092166d+04 Potential Energy = -2.356554762529249d+04 Correction to Virial = 1.483613151092136d+00 Virials -/ = 1.000063050435747d+00 -(CORR )/ = -6.296084084866996d-05 -[+(CORR )]/ = 1.000000089594898d+00 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 4.5429320240d+07 1.0000000000d+00 1.0000000000d+00 2 1.0203026272d+07 1.0000000000d+00 1.0000000000d+00 3 3.0109509339d+06 1.0000000000d+00 1.0000000000d+00 4 9.7909956185d+05 1.0000000000d+00 1.0000000000d+00 5 3.4536616234d+05 1.0000000000d+00 1.0000000000d+00 6 1.2941951344d+05 1.0000000000d+00 1.0000000000d+00 7 5.1166700936d+04 1.0000000000d+00 1.0000000000d+00 8 2.1199175676d+04 1.0000000000d+00 1.0000000000d+00 9 9.1744303205d+03 1.0000000000d+00 1.0000000000d+00 10 4.1279606325d+03 1.0000000000d+00 1.0000000000d+00 11 1.9220850917d+03 1.0000000000d+00 1.0000000000d+00 12 9.2183875271d+02 1.0000000000d+00 1.0000000000d+00 13 4.5163465826d+02 1.0000000000d+00 1.0000000000d+00 14 2.1856654787d+02 1.0000000000d+00 1.0000000000d+00 15 1.1229524350d+02 1.0000000000d+00 1.0000000000d+00 16 5.7929045175d+01 1.0000000000d+00 1.0000000000d+00 17 2.8142702818d+01 1.0000000000d+00 1.0000000000d+00 18 1.5427318268d+01 1.0000000000d+00 1.0000000000d+00 19 8.0613250372d+00 1.0000000000d+00 1.0000000000d+00 20 4.1554653804d+00 1.0000000000d+00 1.0000000000d+00 21 2.1239362788d+00 1.0000000000d+00 1.0000000000d+00 22 7.7284077705d-01 1.0000000000d+00 1.0000000000d+00 23 3.4421622980d-01 1.0000000000d+00 1.0000000000d+00 24 6.6545066017d-02 1.0000000000d+00 1.0000000000d+00 25 2.6894358859d-02 1.0000000000d+00 1.0000000000d+00 P- 1 5.7887444797d+06 1.0000000000d+00 1.0000000000d+00 2 8.8279177025d+05 1.0000000000d+00 1.0000000000d+00 3 1.8633195010d+05 1.0000000000d+00 1.0000000000d+00 4 4.7695406781d+04 1.0000000000d+00 1.0000000000d+00 5 1.4172014477d+04 1.0000000000d+00 1.0000000000d+00 6 4.7750198220d+03 1.0000000000d+00 1.0000000000d+00 7 1.7929190878d+03 1.0000000000d+00 1.0000000000d+00 8 7.3638267667d+02 1.0000000000d+00 1.0000000000d+00 9 3.2401328588d+02 1.0000000000d+00 1.0000000000d+00 10 1.5004485336d+02 1.0000000000d+00 1.0000000000d+00 11 7.1990703111d+01 1.0000000000d+00 1.0000000000d+00 12 3.3989071536d+01 1.0000000000d+00 1.0000000000d+00 13 1.6684235216d+01 1.0000000000d+00 1.0000000000d+00 14 7.6620228226d+00 1.0000000000d+00 1.0000000000d+00 15 3.6461211106d+00 1.0000000000d+00 1.0000000000d+00 16 1.6090069093d+00 1.0000000000d+00 1.0000000000d+00 17 6.8002330272d-01 1.0000000000d+00 1.0000000000d+00 18 2.6386103548d-01 1.0000000000d+00 1.0000000000d+00 P+ 1 2.0197594317d+05 1.0000000000d+00 1.0000000000d+00 2 4.3119697661d+04 1.0000000000d+00 1.0000000000d+00 3 1.3048081705d+04 1.0000000000d+00 1.0000000000d+00 4 4.7325900397d+03 1.0000000000d+00 1.0000000000d+00 5 1.9271311239d+03 1.0000000000d+00 1.0000000000d+00 6 8.5319486086d+02 1.0000000000d+00 1.0000000000d+00 7 4.0235518441d+02 1.0000000000d+00 1.0000000000d+00 8 1.9879159059d+02 1.0000000000d+00 1.0000000000d+00 9 1.0173351279d+02 1.0000000000d+00 1.0000000000d+00 10 5.3050684999d+01 1.0000000000d+00 1.0000000000d+00 11 2.7688240288d+01 1.0000000000d+00 1.0000000000d+00 12 1.4776264605d+01 1.0000000000d+00 1.0000000000d+00 13 7.7179242916d+00 1.0000000000d+00 1.0000000000d+00 14 3.9688594004d+00 1.0000000000d+00 1.0000000000d+00 15 2.0063601132d+00 1.0000000000d+00 1.0000000000d+00 16 8.9310180937d-01 1.0000000000d+00 1.0000000000d+00 17 4.0144558128d-01 1.0000000000d+00 1.0000000000d+00 18 1.6355568362d-01 1.0000000000d+00 1.0000000000d+00 D- 1 9.2400272280d+03 1.0000000000d+00 1.0000000000d+00 2 2.3397286773d+03 1.0000000000d+00 1.0000000000d+00 3 8.2052631221d+02 1.0000000000d+00 1.0000000000d+00 4 3.4046138788d+02 1.0000000000d+00 1.0000000000d+00 5 1.5591104196d+02 1.0000000000d+00 1.0000000000d+00 6 7.6262353232d+01 1.0000000000d+00 1.0000000000d+00 7 3.8722666269d+01 1.0000000000d+00 1.0000000000d+00 8 2.0183696613d+01 1.0000000000d+00 1.0000000000d+00 9 1.0548779407d+01 1.0000000000d+00 1.0000000000d+00 10 5.4220996206d+00 1.0000000000d+00 1.0000000000d+00 11 2.7276814430d+00 1.0000000000d+00 1.0000000000d+00 12 1.3033345392d+00 1.0000000000d+00 1.0000000000d+00 13 5.1408061113d-01 1.0000000000d+00 1.0000000000d+00 14 1.9199292255d-01 1.0000000000d+00 1.0000000000d+00 15 6.5783261208d-02 1.0000000000d+00 1.0000000000d+00 D+ 1 5.3709359980d+03 1.0000000000d+00 1.0000000000d+00 2 1.5844862984d+03 1.0000000000d+00 1.0000000000d+00 3 6.0912004505d+02 1.0000000000d+00 1.0000000000d+00 4 2.6833693049d+02 1.0000000000d+00 1.0000000000d+00 5 1.2810656943d+02 1.0000000000d+00 1.0000000000d+00 6 6.4518203490d+01 1.0000000000d+00 1.0000000000d+00 7 3.3442516366d+01 1.0000000000d+00 1.0000000000d+00 8 1.7718244836d+01 1.0000000000d+00 1.0000000000d+00 9 9.3594764948d+00 1.0000000000d+00 1.0000000000d+00 10 4.8326613187d+00 1.0000000000d+00 1.0000000000d+00 11 2.4424210554d+00 1.0000000000d+00 1.0000000000d+00 12 1.1710446660d+00 1.0000000000d+00 1.0000000000d+00 13 4.6667039823d-01 1.0000000000d+00 1.0000000000d+00 14 1.7624085250d-01 1.0000000000d+00 1.0000000000d+00 15 6.1323533643d-02 1.0000000000d+00 1.0000000000d+00 F- 1 3.4144258553d+02 1.0000000000d+00 1.0000000000d+00 2 1.1521139954d+02 1.0000000000d+00 1.0000000000d+00 3 4.8634728724d+01 1.0000000000d+00 1.0000000000d+00 4 2.2444071463d+01 1.0000000000d+00 1.0000000000d+00 5 1.0962325585d+01 1.0000000000d+00 1.0000000000d+00 6 5.4441313792d+00 1.0000000000d+00 1.0000000000d+00 7 2.6787870062d+00 1.0000000000d+00 1.0000000000d+00 8 1.2788973289d+00 1.0000000000d+00 1.0000000000d+00 9 5.7683984356d-01 1.0000000000d+00 1.0000000000d+00 10 2.3290184046d-01 1.0000000000d+00 1.0000000000d+00 F+ 1 3.1712279291d+02 1.0000000000d+00 1.0000000000d+00 2 1.0973838936d+02 1.0000000000d+00 1.0000000000d+00 3 4.6830456266d+01 1.0000000000d+00 1.0000000000d+00 4 2.1729327018d+01 1.0000000000d+00 1.0000000000d+00 5 1.0651534034d+01 1.0000000000d+00 1.0000000000d+00 6 5.2947575737d+00 1.0000000000d+00 1.0000000000d+00 7 2.6053505180d+00 1.0000000000d+00 1.0000000000d+00 8 1.2426269075d+00 1.0000000000d+00 1.0000000000d+00 9 5.5913315340d-01 1.0000000000d+00 1.0000000000d+00 10 2.2478280154d-01 1.0000000000d+00 1.0000000000d+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ -1.8574411d+03 -3.1105268d+02 -7.0848209d+01 -1.5155184d+01 -2.2518480d+00 -1.9956270d-01 ------------ ------------ ------------ ------------ ------------ ------------ *** Large Component *** 1 1.1095514d-04 -4.0333053d-05 1.8723904d-05 8.9999372d-06 -3.5764142d-06 9.6790333d-07 2 2.7569342d-04 -1.0059161d-04 4.6729131d-05 2.2464767d-05 -8.9247593d-06 2.4152150d-06 3 6.4807079d-04 -2.3748356d-04 1.1037694d-04 5.3068261d-05 -2.1093274d-05 5.7088359d-06 4 1.4498517d-03 -5.3490901d-04 2.4892591d-04 1.1971867d-04 -4.7555703d-05 1.2869092d-05 5 3.2499750d-03 -1.2088067d-03 5.6303903d-04 2.7083433d-04 -1.0769309d-04 2.9149081d-05 6 7.2894005d-03 -2.7398582d-03 1.2787842d-03 6.1544098d-04 -2.4441210d-04 6.6136560d-05 7 1.6405231d-02 -6.2444014d-03 2.9182717d-03 1.4047994d-03 -5.5897400d-04 1.5131607d-04 8 3.6420151d-02 -1.4123293d-02 6.6251765d-03 3.1922541d-03 -1.2672703d-03 3.4288298d-04 9 7.7665618d-02 -3.1038242d-02 1.4614011d-02 7.0467530d-03 -2.8072985d-03 7.6011649d-04 10 1.5228055d-01 -6.4461319d-02 3.0683458d-02 1.4834728d-02 -5.8870396d-03 1.5926438d-03 11 2.5404042d-01 -1.1974040d-01 5.7921825d-02 2.8103366d-02 -1.1230805d-02 3.0425951d-03 12 3.1276580d-01 -1.7865094d-01 8.9733344d-02 4.3931974d-02 -1.7424029d-02 4.7123092d-03 13 2.2168540d-01 -1.4570373d-01 7.5461775d-02 3.7228874d-02 -1.5130178d-02 4.1122716d-03 14 5.5650263d-02 1.4366277d-01 -1.0105192d-01 -5.3352876d-02 2.2287358d-02 -6.0856031d-03 15 -7.1304712d-04 5.2401592d-01 -4.6343231d-01 -2.5928534d-01 1.0508829d-01 -2.8492359d-02 16 1.5712470d-03 4.2556867d-01 -4.8444466d-01 -2.9452383d-01 1.2697011d-01 -3.4817863d-02 17 -1.0507221d-03 8.1530035d-02 3.4576428d-01 2.8630212d-01 -1.3711403d-01 3.8249494d-02 18 7.0015681d-04 -5.8936803d-03 7.9455173d-01 9.7071465d-01 -4.6175238d-01 1.2781841d-01 19 -4.1660024d-04 3.1352325d-03 2.4545881d-01 1.2313939d-01 -6.6399290d-02 1.9844212d-02 20 2.2520493d-04 -1.5801615d-03 9.1952549d-03 -9.4272767d-01 7.3380759d-01 -2.2072597d-01 21 -8.8837787d-05 5.1189951d-04 2.1501973d-03 -4.9920264d-01 5.1993300d-01 -1.6444362d-01 22 2.7293847d-05 -1.4879998d-04 -4.0736457d-04 -2.5192277d-02 -7.9874465d-01 3.1790267d-01 23 -1.0691652d-05 6.1267304d-05 8.0847893d-05 2.7548605d-03 -6.0762187d-01 4.1748608d-01 24 2.5758079d-06 -1.4249326d-05 -2.7635113d-05 -6.3509173d-04 -1.8462732d-02 -6.8170102d-01 25 -1.1374226d-06 6.2960584d-06 1.1991294d-05 2.6917507d-04 5.2213709d-03 -5.1843299d-01 *** Small Component *** 26 1.7446491d-04 -6.3252677d-05 2.9348228d-05 1.4104749d-05 -5.6070637d-06 1.5175899d-06 27 5.6841749d-04 -2.0614206d-04 9.5685637d-05 4.5992687d-05 -1.8263668d-05 4.9420534d-06 28 1.2128880d-03 -4.4001577d-04 2.0416182d-04 9.8119250d-05 -3.9016313d-05 1.0560652d-05 29 2.5072186d-03 -9.1046519d-04 4.2274673d-04 2.0321650d-04 -8.0671866d-05 2.1827926d-05 30 4.8127907d-03 -1.7501045d-03 8.1224772d-04 3.9038250d-04 -1.5528243d-04 4.2033520d-05 31 8.9017675d-03 -3.2480714d-03 1.5094715d-03 7.2576666d-04 -2.8802522d-04 7.7927778d-05 32 1.5710865d-02 -5.7685304d-03 2.6811004d-03 1.2889976d-03 -5.1296613d-04 1.3886821d-04 33 2.6377444d-02 -9.8210990d-03 4.5799680d-03 2.2038831d-03 -8.7434412d-04 2.3654266d-04 34 4.1335634d-02 -1.5820593d-02 7.4018083d-03 3.5639242d-03 -1.4197288d-03 3.8441621d-04 35 5.8520625d-02 -2.3713241d-02 1.1218449d-02 5.4164252d-03 -2.1483693d-03 5.8115674d-04 36 6.9802972d-02 -3.1536806d-02 1.5167926d-02 7.3498846d-03 -2.9367661d-03 7.9560541d-04 37 6.1238647d-02 -3.3632595d-02 1.6814043d-02 8.2234605d-03 -3.2605612d-03 8.8177338d-04 38 3.0867145d-02 -1.9730201d-02 1.0214756d-02 5.0392170d-03 -2.0474234d-03 5.5644319d-04 39 5.4354200d-03 1.3101020d-02 -9.1309936d-03 -4.8115916d-03 2.0108771d-03 -5.4913792d-04 40 -5.1783549d-05 3.5124222d-02 -3.0862423d-02 -1.7246224d-02 6.9877526d-03 -1.8944872d-03 41 7.9840178d-05 2.0580370d-02 -2.3333444d-02 -1.4180103d-02 6.1119491d-03 -1.6759710d-03 42 -3.7389094d-05 2.7554059d-03 1.1544522d-02 9.5411788d-03 -4.5686911d-03 1.2744818d-03 43 1.8620367d-05 -1.4934486d-04 1.9747535d-02 2.4092711d-02 -1.1458541d-02 3.1718007d-03 44 -8.0583940d-06 5.7754741d-05 4.4087220d-03 2.2169215d-03 -1.1965692d-03 3.5755172d-04 45 3.1547325d-06 -2.1068374d-05 1.1996416d-04 -1.2145186d-02 9.4510619d-03 -2.8427188d-03 46 -9.0400748d-07 4.9821917d-06 1.9290826d-05 -4.5995588d-03 4.7893841d-03 -1.5147869d-03 47 1.7321497d-07 -9.0560484d-07 -2.0986832d-06 -1.3991556d-04 -4.4375565d-03 1.7660755d-03 48 -4.7088271d-08 2.5739230d-07 2.3430647d-07 1.0181757d-05 -2.2530237d-03 1.5479544d-03 49 5.7322739d-09 -3.0332456d-08 -2.9056988d-08 -1.0267917d-06 -3.0098771d-05 -1.1113393d-03 50 -1.8577005d-09 9.8221330d-09 4.9065552d-09 2.7487661d-07 5.4109866d-06 -5.3730541d-04 2P- 3P- 4P- 5P- -2.9461728d+02 -6.3720289d+01 -1.2308904d+01 -1.3716881d+00 ------------ ------------ ------------ ------------ *** Large Component *** 1 1.0563450d-04 -5.1585619d-05 -2.4390388d-05 -8.8818071d-06 2 3.2453589d-04 -1.5854156d-04 -7.4959679d-05 -2.7293182d-05 3 8.8225961d-04 -4.3118308d-04 -2.0393259d-04 -7.4281143d-05 4 2.2911499d-03 -1.1226774d-03 -5.3101114d-04 -1.9328175d-04 5 6.1445658d-03 -3.0209724d-03 -1.4314024d-03 -5.2193482d-04 6 1.7631755d-02 -8.7675168d-03 -4.1574682d-03 -1.5126306d-03 7 5.1695623d-02 -2.6084577d-02 -1.2440154d-02 -4.5467547d-03 8 1.3798036d-01 -7.2301677d-02 -3.4658412d-02 -1.2623964d-02 9 2.8987571d-01 -1.5909702d-01 -7.7476670d-02 -2.8489010d-02 10 3.9225730d-01 -2.2594598d-01 -1.1037152d-01 -4.0150705d-02 11 2.5289412d-01 -3.2903896d-02 6.7863313d-04 8.1770230d-04 12 4.8086499d-02 4.5882319d-01 3.3772839d-01 1.3650012d-01 13 -7.0671912d-04 5.3299435d-01 3.9296229d-01 1.5105964d-01 14 6.9924457d-04 1.2113378d-01 -3.7938242d-01 -2.0684938d-01 15 -4.4717982d-04 -3.8687405d-03 -6.9449945d-01 -4.2306160d-01 16 1.6298561d-04 3.0566207d-03 -1.7149167d-01 1.0172358d-01 17 -6.6712985d-05 -1.1003965d-03 1.6186770d-03 7.1902808d-01 18 1.8405395d-05 2.9122760d-04 -1.5128836d-03 3.5478092d-01 *** Small Component *** 19 3.0534039d-05 -1.4913831d-05 -7.0559091d-06 -2.5718479d-06 20 1.0759568d-04 -5.2722429d-05 -2.4922187d-05 -9.0628258d-06 21 3.2027889d-04 -1.5684102d-04 -7.4290974d-05 -2.7108187d-05 22 9.1029613d-04 -4.4858497d-04 -2.1221540d-04 -7.7135495d-05 23 2.4866199d-03 -1.2264328d-03 -5.8198465d-04 -2.1251581d-04 24 6.3363597d-03 -3.1621973d-03 -1.4998660d-03 -5.4533497d-04 25 1.4441643d-02 -7.2968039d-03 -3.4819144d-03 -1.2732639d-03 26 2.7721749d-02 -1.4548912d-02 -6.9752760d-03 -2.5401967d-03 27 4.0695868d-02 -2.2380651d-02 -1.0903859d-02 -4.0103465d-03 28 3.8265727d-02 -2.2145037d-02 -1.0828155d-02 -3.9394414d-03 29 1.7018284d-02 -2.2079079d-03 5.2499139d-05 5.6540912d-05 30 1.9718009d-03 2.1826248d-02 1.6033373d-02 6.4782059d-03 31 -2.0995697d-04 1.7786620d-02 1.3108726d-02 5.0399785d-03 32 -1.0313233d-04 2.7443297d-03 -8.5470673d-03 -4.6611991d-03 33 -6.3877627d-05 -5.8056832d-05 -1.0812653d-02 -6.5876931d-03 34 -4.3117647d-05 3.3455143d-05 -1.7684274d-03 1.0538962d-03 35 -1.4643045d-05 -6.8348321d-06 1.3068485d-05 4.8379364d-03 36 -1.9092850d-05 1.9876823d-06 -3.4152745d-06 1.4874179d-03 2P+ 3P+ 4P+ 5P+ -2.6897577d+02 -5.8354444d+01 -1.1105393d+01 -1.2012632d+00 ------------ ------------ ------------ ------------ *** Large Component *** 1 4.9172378d-05 -2.4563870d-05 -1.1636391d-05 -4.1392950d-06 2 3.4319236d-04 -1.7186824d-04 -8.1572538d-05 -2.9106608d-05 3 1.7856430d-03 -8.9761216d-04 -4.2571752d-04 -1.5141068d-04 4 7.6413511d-03 -3.8650338d-03 -1.8387043d-03 -6.5654069d-04 5 2.7450970d-02 -1.4074059d-02 -6.7036648d-03 -2.3857819d-03 6 8.1662763d-02 -4.2974306d-02 -2.0630739d-02 -7.3825604d-03 7 1.9186983d-01 -1.0544078d-01 -5.0999229d-02 -1.8192860d-02 8 3.2667730d-01 -1.9014058d-01 -9.3668845d-02 -3.3759204d-02 9 3.4105205d-01 -1.9142475d-01 -9.2077327d-02 -3.2537843d-02 10 1.7062061d-01 6.6737249d-02 6.0013919d-02 2.2875980d-02 11 2.6949599d-02 4.7111697d-01 3.5142640d-01 1.3912296d-01 12 7.5395719d-04 4.5750830d-01 3.4797652d-01 1.3052263d-01 13 -1.2699833d-04 1.2750336d-01 -2.6051129d-01 -1.3677172d-01 14 -3.8998680d-05 6.2766936d-03 -6.4650517d-01 -3.7483192d-01 15 -3.8784982d-05 1.2757627d-03 -3.1108007d-01 -1.3410279d-01 16 1.2574540d-05 -3.1575027d-04 -2.8863578d-02 4.7334985d-01 17 -4.9369540d-06 1.1626323d-04 5.6316015d-04 5.8150535d-01 18 1.3734403d-06 -2.9927784d-05 -1.5445691d-04 1.5024113d-01 *** Small Component *** 19 7.9688079d-05 -3.9655191d-05 -1.8760519d-05 -6.6652503d-06 20 3.7800108d-04 -1.8824155d-04 -8.9259469d-05 -3.1861773d-05 21 1.3103180d-03 -6.5446410d-04 -3.0990965d-04 -1.1015003d-04 22 3.7591783d-03 -1.8886628d-03 -8.9725853d-04 -3.2035635d-04 23 9.1618632d-03 -4.6663718d-03 -2.2193519d-03 -7.8952477d-04 24 1.8790665d-02 -9.8273375d-03 -4.7117256d-03 -1.6857342d-03 25 3.0929226d-02 -1.6903862d-02 -8.1664929d-03 -2.9124306d-03 26 3.7428205d-02 -2.1685057d-02 -1.0673275d-02 -3.8461808d-03 27 2.8127042d-02 -1.5742888d-02 -7.5720911d-03 -2.6758891d-03 28 1.0188846d-02 3.9115111d-03 3.5244894d-03 1.3431451d-03 29 1.1643689d-03 2.0206844d-02 1.5058187d-02 5.9602702d-03 30 2.3475198d-05 1.4361499d-02 1.0916762d-02 4.0949831d-03 31 -2.7311837d-06 2.8931786d-03 -5.8995326d-03 -3.0967496d-03 32 -7.1947030d-07 1.0240165d-04 -1.0508660d-02 -6.0915672d-03 33 -4.0778043d-07 1.4628118d-05 -3.5958836d-03 -1.5501173d-03 34 7.9439827d-08 -2.3825987d-06 -2.2257115d-04 3.6495433d-03 35 -1.7939071d-08 5.7826151d-07 2.9001715d-06 3.0060367d-03 36 2.3498893d-09 -9.2159108d-08 -5.0631234d-07 4.9573908d-04 3D- 4D- 5D- -4.6214374d+01 -6.3692707d+00 -2.2549634d-01 ------------ ------------ ------------ *** Large Component *** 1 1.7656916d-04 -8.3952644d-05 1.8516576d-05 2 1.2542991d-03 -5.9626685d-04 1.3239929d-04 3 7.0734145d-03 -3.3899163d-03 7.4804051d-04 4 3.0612775d-02 -1.4750462d-02 3.2811033d-03 5 9.8718487d-02 -4.8482324d-02 1.0734645d-02 6 2.2951851d-01 -1.1372295d-01 2.5427643d-02 7 3.5924591d-01 -1.7341472d-01 3.8140404d-02 8 3.3345347d-01 -1.1312911d-01 2.3690289d-02 9 1.4230193d-01 1.7698290d-01 -5.1786745d-02 10 2.0012081d-02 4.5067906d-01 -1.1486487d-01 11 9.9240504d-04 3.9500134d-01 -1.0224023d-01 12 5.4006992d-05 1.3421785d-01 1.0330936d-01 13 3.4465272d-05 1.0090690d-02 3.9162148d-01 14 -8.9773268d-06 -2.8390098d-04 4.9048629d-01 15 2.5347396d-06 1.2693212d-04 2.7180439d-01 *** Small Component *** 16 6.8945376d-05 -3.2855486d-05 7.2219756d-06 17 4.2031123d-04 -1.9977230d-04 4.4417199d-05 18 1.7060641d-03 -8.1786470d-04 1.8039497d-04 19 5.1419263d-03 -2.4775845d-03 5.5122094d-04 20 1.1590638d-02 -5.6928354d-03 1.2603748d-03 21 1.9113105d-02 -9.4732253d-03 2.1183430d-03 22 2.1453489d-02 -1.0362112d-02 2.2791349d-03 23 1.4412273d-02 -4.8974546d-03 1.0260747d-03 24 4.4400460d-03 5.5401977d-03 -1.6210038d-03 25 4.3884005d-04 1.0125170d-02 -2.5805475d-03 26 1.0811451d-05 6.2957418d-03 -1.6297886d-03 27 -1.7383933d-06 1.4782573d-03 1.1382760d-03 28 -6.7183534d-07 6.9402157d-05 2.7104408d-03 29 -2.8026591d-07 -1.3165758d-06 2.0746393d-03 30 -8.8828834d-08 2.6736677d-07 6.7295709d-04 3D+ 4D+ 5D+ -4.5060055d+01 -6.1482461d+00 -2.1931414d-01 ------------ ------------ ------------ *** Large Component *** 1 1.7345476d-04 -8.2564197d-05 1.7886639d-05 2 1.6284873d-03 -7.7335152d-04 1.6918176d-04 3 9.5236294d-03 -4.5679565d-03 9.9248145d-04 4 3.9273140d-02 -1.8945291d-02 4.1499047d-03 5 1.1817962d-01 -5.8266727d-02 1.2709900d-02 6 2.5294424d-01 -1.2498521d-01 2.7504106d-02 7 3.6484074d-01 -1.7390116d-01 3.7576197d-02 8 3.0368595d-01 -8.0371773d-02 1.5301847d-02 9 1.1474432d-01 2.2187403d-01 -6.1578911d-02 10 1.3875208d-02 4.5915561d-01 -1.1534213d-01 11 7.1286991d-04 3.6353330d-01 -8.7745092d-02 12 5.0229151d-05 1.1150227d-01 1.2110482d-01 13 2.8974506d-05 7.4642555d-03 3.9662738d-01 14 -7.4783305d-06 -7.9955750d-05 4.8163341d-01 15 1.9763466d-06 7.1978764d-05 2.5945525d-01 *** Small Component *** 16 1.0437978d-04 -4.9639749d-05 1.0744198d-05 17 5.8067549d-04 -2.7535791d-04 6.0242944d-05 18 2.1859094d-03 -1.0472555d-03 2.2747491d-04 19 6.0961444d-03 -2.9375122d-03 6.4338712d-04 20 1.2802014d-02 -6.3059369d-03 1.3753227d-03 21 1.9545740d-02 -9.6504551d-03 2.1234792d-03 22 2.0346523d-02 -9.6931826d-03 2.0943629d-03 23 1.2345096d-02 -3.2702069d-03 6.2298602d-04 24 3.3915240d-03 6.5473184d-03 -1.8170297d-03 25 2.9488120d-04 9.7427054d-03 -2.4471781d-03 26 1.0692368d-05 5.4849696d-03 -1.3238156d-03 27 5.5295624d-07 1.1649386d-03 1.2649918d-03 28 1.8108475d-07 4.9234832d-05 2.6155525d-03 29 -2.6473383d-08 -3.2621592d-07 1.9518827d-03 30 3.5380599d-09 1.7272230d-07 6.2024205d-04 4F- -7.3856412d-01 ------------ *** Large Component *** 1 -8.4549680d-04 2 -7.3746827d-03 3 -3.4176658d-02 4 -1.0211864d-01 5 -2.1322148d-01 6 -3.0467120d-01 7 -3.2223431d-01 8 -2.5375709d-01 9 -1.4076087d-01 10 -4.0132987d-02 *** Small Component *** 11 -1.5808140d-04 12 -8.4505646d-04 13 -2.5822900d-03 14 -5.2727550d-03 15 -7.7116321d-03 16 -7.7741567d-03 17 -5.7700883d-03 18 -3.1403535d-03 19 -1.1699751d-03 20 -2.1194777d-04 4F+ -7.1058337d-01 ------------ *** Large Component *** 1 -8.7386815d-04 2 -7.6047290d-03 3 -3.4954493d-02 4 -1.0381184d-01 5 -2.1402339d-01 6 -3.0457224d-01 7 -3.2137929d-01 8 -2.5269709d-01 9 -1.4082957d-01 10 -4.0430861d-02 *** Small Component *** 11 -1.6587227d-04 12 -8.6325081d-04 13 -2.6069472d-03 14 -5.2870644d-03 15 -7.6403990d-03 16 -7.6691221d-03 17 -5.6776487d-03 18 -3.0833005d-03 19 -1.1526830d-03 20 -2.0982383d-04 * Radial Moments Sym Orb S+ 1 1.16989d+04 7.16452d+01 2.19032d-02 6.54728d-04 2.48288d-05 1.14284d-06 2 1.48097d+03 1.71132d+01 9.26645d-02 1.02006d-02 1.27941d-03 1.80744d-04 3 3.20371d+02 6.25487d+00 2.43120d-01 6.76848d-02 2.07458d-02 6.93914d-03 4 7.50559d+01 2.58861d+00 5.52923d-01 3.44819d-01 2.34482d-01 1.72565d-01 5 1.21822d+01 9.75076d-01 1.35323d+00 2.05765d+00 3.43786d+00 6.28680d+00 6 9.43527d-01 2.91062d-01 4.27590d+00 2.08452d+01 1.14128d+02 6.96809d+02 P- 1 4.68601d+02 1.70487d+01 7.75480d-02 7.43511d-03 8.49094d-04 1.12672d-04 2 1.02197d+02 6.15726d+00 2.33176d-01 6.32429d-02 1.90862d-02 6.34740d-03 3 2.34084d+01 2.47945d+00 5.65912d-01 3.64114d-01 2.57180d-01 1.97971d-01 4 3.39021d+00 8.65434d-01 1.51163d+00 2.59011d+00 4.92670d+00 1.03479d+01 P+ 1 3.09918d+02 1.50783d+01 8.43456d-02 8.66332d-03 1.05183d-03 1.47718d-04 2 6.86513d+01 5.66233d+00 2.45969d-01 7.01772d-02 2.22521d-02 7.76546d-03 3 1.59519d+01 2.32113d+00 5.93594d-01 4.00432d-01 2.96585d-01 2.39464d-01 4 2.28897d+00 8.08048d-01 1.60384d+00 2.92072d+00 5.92616d+00 1.33540d+01 D- 1 3.82001d+01 5.52397d+00 2.18445d-01 5.61499d-02 1.66708d-02 5.63609d-03 2 7.97439d+00 2.09643d+00 6.31653d-01 4.62569d-01 3.80269d-01 3.48717d-01 3 5.44662d-01 4.90283d-01 2.66879d+00 8.58789d+00 3.27035d+01 1.44840d+02 D+ 1 3.61511d+01 5.40055d+00 2.22447d-01 5.80913d-02 1.74991d-02 5.99763d-03 2 7.53669d+00 2.05495d+00 6.41972d-01 4.77629d-01 3.98951d-01 3.71768d-01 3 5.06561d-01 4.77630d-01 2.73304d+00 9.00458d+00 3.51140d+01 1.59337d+02 F- 1 3.14128d+00 1.55485d+00 8.28852d-01 8.78455d-01 1.17721d+00 1.96216d+00 F+ 1 3.07386d+00 1.53803d+00 8.38852d-01 9.01356d-01 1.22714d+00 2.08215d+00 ========================================================================================= Terbium [Xe]6s(2)5d(0)4f(9) Nuclear Charge = 65.0000000000 Atomic Mass = 159.0000000000 Nuclear Radius = 1.243973d-04 Speed of Light = 137.0359895000 S+ P- P+ D- D+ F- F+ Number of Closed Shells 6 4 4 2 2 0 0 Open Shells 0 0 0 0 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.02797203 0.0 0.0 0.0 0.0 0.0 6.0 3.0 2 0.20979021 0.0 0.0 0.0 0.0 0.0 5.0 4.0 3 0.41958042 0.0 0.0 0.0 0.0 0.0 4.0 5.0 4 0.27972028 0.0 0.0 0.0 0.0 0.0 3.0 6.0 5 0.05994006 0.0 0.0 0.0 0.0 0.0 2.0 7.0 6 0.00299700 0.0 0.0 0.0 0.0 0.0 1.0 8.0 * Energies Total Energy = -1.171253494974687d+04 Mass Energy = -1.171089475112181d+04 Kinetic Energy = 2.451691651635377d+04 Potential Energy = -2.451855671497883d+04 Correction to Virial = 1.641146433635673d+00 Virials -/ = 1.000066900689733d+00 -(CORR )/ = -6.693934910374895d-05 -[+(CORR )]/ = 9.999999613406292d-01 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 4.5351368307d+07 1.0000000000d+00 1.0000000000d+00 2 1.0208555980d+07 1.0000000000d+00 1.0000000000d+00 3 3.0292294565d+06 1.0000000000d+00 1.0000000000d+00 4 9.8997590715d+05 1.0000000000d+00 1.0000000000d+00 5 3.5056362095d+05 1.0000000000d+00 1.0000000000d+00 6 1.3161613497d+05 1.0000000000d+00 1.0000000000d+00 7 5.2090589378d+04 1.0000000000d+00 1.0000000000d+00 8 2.1590359288d+04 1.0000000000d+00 1.0000000000d+00 9 9.3332476187d+03 1.0000000000d+00 1.0000000000d+00 10 4.1920293758d+03 1.0000000000d+00 1.0000000000d+00 11 1.9489913729d+03 1.0000000000d+00 1.0000000000d+00 12 9.3361274483d+02 1.0000000000d+00 1.0000000000d+00 13 4.5689086408d+02 1.0000000000d+00 1.0000000000d+00 14 2.2008055947d+02 1.0000000000d+00 1.0000000000d+00 15 1.1300096141d+02 1.0000000000d+00 1.0000000000d+00 16 5.8325257274d+01 1.0000000000d+00 1.0000000000d+00 17 2.8181365969d+01 1.0000000000d+00 1.0000000000d+00 18 1.5328870303d+01 1.0000000000d+00 1.0000000000d+00 19 7.8476984685d+00 1.0000000000d+00 1.0000000000d+00 20 4.0922165922d+00 1.0000000000d+00 1.0000000000d+00 21 2.0883812248d+00 1.0000000000d+00 1.0000000000d+00 22 7.5985487387d-01 1.0000000000d+00 1.0000000000d+00 23 3.2956730913d-01 1.0000000000d+00 1.0000000000d+00 24 5.7962190494d-02 1.0000000000d+00 1.0000000000d+00 25 2.3747042664d-02 1.0000000000d+00 1.0000000000d+00 P- 1 6.0802020433d+06 1.0000000000d+00 1.0000000000d+00 2 9.2526873415d+05 1.0000000000d+00 1.0000000000d+00 3 1.9555101094d+05 1.0000000000d+00 1.0000000000d+00 4 5.0136330620d+04 1.0000000000d+00 1.0000000000d+00 5 1.4859086919d+04 1.0000000000d+00 1.0000000000d+00 6 4.9867152160d+03 1.0000000000d+00 1.0000000000d+00 7 1.8672247786d+03 1.0000000000d+00 1.0000000000d+00 8 7.6497055629d+02 1.0000000000d+00 1.0000000000d+00 9 3.3587399884d+02 1.0000000000d+00 1.0000000000d+00 10 1.5529935949d+02 1.0000000000d+00 1.0000000000d+00 11 7.4434676342d+01 1.0000000000d+00 1.0000000000d+00 12 3.5145551585d+01 1.0000000000d+00 1.0000000000d+00 13 1.7248497576d+01 1.0000000000d+00 1.0000000000d+00 14 7.8954961552d+00 1.0000000000d+00 1.0000000000d+00 15 3.7341279934d+00 1.0000000000d+00 1.0000000000d+00 16 1.6244432134d+00 1.0000000000d+00 1.0000000000d+00 17 6.7428439715d-01 1.0000000000d+00 1.0000000000d+00 18 2.5799057931d-01 1.0000000000d+00 1.0000000000d+00 P+ 1 2.1620488269d+05 1.0000000000d+00 1.0000000000d+00 2 4.5919808318d+04 1.0000000000d+00 1.0000000000d+00 3 1.3802963088d+04 1.0000000000d+00 1.0000000000d+00 4 4.9773401960d+03 1.0000000000d+00 1.0000000000d+00 5 2.0222776638d+03 1.0000000000d+00 1.0000000000d+00 6 8.9426806872d+02 1.0000000000d+00 1.0000000000d+00 7 4.2094078323d+02 1.0000000000d+00 1.0000000000d+00 8 2.0747818863d+02 1.0000000000d+00 1.0000000000d+00 9 1.0593992550d+02 1.0000000000d+00 1.0000000000d+00 10 5.5138455371d+01 1.0000000000d+00 1.0000000000d+00 11 2.8728609824d+01 1.0000000000d+00 1.0000000000d+00 12 1.5294204832d+01 1.0000000000d+00 1.0000000000d+00 13 7.9488419083d+00 1.0000000000d+00 1.0000000000d+00 14 4.0723434860d+00 1.0000000000d+00 1.0000000000d+00 15 2.0431663785d+00 1.0000000000d+00 1.0000000000d+00 16 8.9201223421d-01 1.0000000000d+00 1.0000000000d+00 17 3.9353451728d-01 1.0000000000d+00 1.0000000000d+00 18 1.5986749445d-01 1.0000000000d+00 1.0000000000d+00 D- 1 8.5166983024d+03 1.0000000000d+00 1.0000000000d+00 2 2.1576438935d+03 1.0000000000d+00 1.0000000000d+00 3 7.5703023057d+02 1.0000000000d+00 1.0000000000d+00 4 3.1395490258d+02 1.0000000000d+00 1.0000000000d+00 5 1.4339531329d+02 1.0000000000d+00 1.0000000000d+00 6 6.9761423301d+01 1.0000000000d+00 1.0000000000d+00 7 3.5102632079d+01 1.0000000000d+00 1.0000000000d+00 8 1.8086167936d+01 1.0000000000d+00 1.0000000000d+00 9 9.2528138309d+00 1.0000000000d+00 1.0000000000d+00 10 4.6122685637d+00 1.0000000000d+00 1.0000000000d+00 11 2.2146259829d+00 1.0000000000d+00 1.0000000000d+00 12 9.5119352491d-01 1.0000000000d+00 1.0000000000d+00 D+ 1 5.2612708705d+03 1.0000000000d+00 1.0000000000d+00 2 1.5479775864d+03 1.0000000000d+00 1.0000000000d+00 3 5.9325431343d+02 1.0000000000d+00 1.0000000000d+00 4 2.6013886660d+02 1.0000000000d+00 1.0000000000d+00 5 1.2337756836d+02 1.0000000000d+00 1.0000000000d+00 6 6.1528891926d+01 1.0000000000d+00 1.0000000000d+00 7 3.1512634252d+01 1.0000000000d+00 1.0000000000d+00 8 1.6442756499d+01 1.0000000000d+00 1.0000000000d+00 9 8.4870898105d+00 1.0000000000d+00 1.0000000000d+00 10 4.2576061713d+00 1.0000000000d+00 1.0000000000d+00 11 2.0545053016d+00 1.0000000000d+00 1.0000000000d+00 12 8.8454244889d-01 1.0000000000d+00 1.0000000000d+00 F- 1 3.3091272373d+02 1.0000000000d+00 1.0000000000d+00 2 1.1180546460d+02 1.0000000000d+00 1.0000000000d+00 3 4.7104756945d+01 1.0000000000d+00 1.0000000000d+00 4 2.1626922557d+01 1.0000000000d+00 1.0000000000d+00 5 1.0487050284d+01 1.0000000000d+00 1.0000000000d+00 6 5.1352487795d+00 1.0000000000d+00 1.0000000000d+00 7 2.4743433165d+00 1.0000000000d+00 1.0000000000d+00 8 1.1460071553d+00 1.0000000000d+00 1.0000000000d+00 9 4.9611716890d-01 1.0000000000d+00 1.0000000000d+00 10 1.9031471015d-01 1.0000000000d+00 1.0000000000d+00 F+ 1 3.0657682554d+02 1.0000000000d+00 1.0000000000d+00 2 1.0563405410d+02 1.0000000000d+00 1.0000000000d+00 3 4.4938121238d+01 1.0000000000d+00 1.0000000000d+00 4 2.0759004369d+01 1.0000000000d+00 1.0000000000d+00 5 1.0092729618d+01 1.0000000000d+00 1.0000000000d+00 6 4.9416061151d+00 1.0000000000d+00 1.0000000000d+00 7 2.3775807420d+00 1.0000000000d+00 1.0000000000d+00 8 1.0974966247d+00 1.0000000000d+00 1.0000000000d+00 9 4.7288373315d-01 1.0000000000d+00 1.0000000000d+00 10 1.8026606666d-01 1.0000000000d+00 1.0000000000d+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ -1.9221596d+03 -3.2303300d+02 -7.3544083d+01 -1.5456559d+01 -2.1443687d+00 -1.8531945d-01 ------------ ------------ ------------ ------------ ------------ ------------ *** Large Component *** 1 1.1912291d-04 -4.3486913d-05 2.0241529d-05 9.7322434d-06 3.7684166d-06 9.4490729d-07 2 2.9383328d-04 -1.0767726d-04 5.0154959d-05 2.4117834d-05 9.3360364d-06 2.3406660d-06 3 6.8484767d-04 -2.5206467d-04 1.1746611d-04 5.6494911d-05 2.1880752d-05 5.4869190d-06 4 1.5205099d-03 -5.6353163d-04 2.6296290d-04 1.2649920d-04 4.8961176d-05 1.2274209d-05 5 3.3867428d-03 -1.2655569d-03 5.9106230d-04 2.8442164d-04 1.1020457d-04 2.7639296d-05 6 7.5557776d-03 -2.8541371d-03 1.3358982d-03 6.4305632d-04 2.4882817d-04 6.2370188d-05 7 1.6903185d-02 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7.8083084d-01 9.7355113d-01 4.5121202d-01 1.1469987d-01 19 -3.9372417d-04 2.8274625d-03 2.0633674d-01 -1.6040034d-03 -2.6765981d-03 1.6345145d-03 20 2.2105639d-04 -1.5025628d-03 2.9536590d-03 -9.5419565d-01 -7.4120993d-01 -2.0794585d-01 21 -8.6407063d-05 4.9129397d-04 2.6931335d-03 -4.3176043d-01 -4.2668341d-01 -1.2019791d-01 22 2.5673383d-05 -1.3797279d-04 -5.4059396d-04 -1.9526946d-02 7.9819515d-01 2.7781402d-01 23 -9.5579342d-06 5.3936002d-05 1.3108406d-04 1.8343607d-03 5.8460753d-01 3.9023917d-01 24 2.2735783d-06 -1.2398832d-05 -3.7546748d-05 -4.5424370d-04 1.5472655d-02 -6.9346419d-01 25 -1.0546615d-06 5.7543498d-06 1.7255206d-05 2.0371628d-04 -4.8735129d-03 -4.8707966d-01 *** Small Component *** 26 1.8478087d-04 -6.7274713d-05 3.1296061d-05 1.5046070d-05 5.8282897d-06 1.4616532d-06 27 5.9885471d-04 -2.1810659d-04 1.0151156d-04 4.8802303d-05 1.8882376d-05 4.7331941d-06 28 1.2682112d-03 -4.6202698d-04 2.1493175d-04 1.0333509d-04 4.0040571d-05 1.0042868d-05 29 2.6095272d-03 -9.5170897d-04 4.4309981d-04 2.1303143d-04 8.2396892d-05 2.0651237d-05 30 4.9922801d-03 -1.8231002d-03 8.4831512d-04 4.0789336d-04 1.5810633d-04 3.9661187d-05 31 9.2171480d-03 -3.3780010d-03 1.5741889d-03 7.5696118d-04 2.9268622d-04 7.3345908d-05 32 1.6223404d-02 -5.9827788d-03 2.7878907d-03 1.3410053d-03 5.2005422d-04 1.3047976d-04 33 2.7201702d-02 -1.0175331d-02 4.7586967d-03 2.2900021d-03 8.8514283d-04 2.2177065d-04 34 4.2594491d-02 -1.6380839d-02 7.6844383d-03 3.7023310d-03 1.4373097d-03 3.6073477d-04 35 6.0098335d-02 -2.4492493d-02 1.1624021d-02 5.6121918d-03 2.1686487d-03 5.4317654d-04 36 7.1187991d-02 -3.2375559d-02 1.5619729d-02 7.5764968d-03 2.9506659d-03 7.4120433d-04 37 6.1637070d-02 -3.4122300d-02 1.7132158d-02 8.3772002d-03 3.2349612d-03 8.0939130d-04 38 3.0331845d-02 -1.9087675d-02 9.8778078d-03 4.8857004d-03 1.9382529d-03 4.8993002d-04 39 5.0843660d-03 1.4969621d-02 -1.0494682d-02 -5.5677387d-03 -2.2648606d-03 -5.7573613d-04 40 -7.7751831d-05 3.5851816d-02 -3.2145573d-02 -1.8007150d-02 -7.1074948d-03 -1.7794388d-03 41 7.8526984d-05 1.9795774d-02 -2.2355911d-02 -1.3734991d-02 -5.7949077d-03 -1.4796507d-03 42 -3.5909824d-05 2.4295921d-03 1.3801662d-02 1.1819732d-02 5.5037308d-03 1.4309169d-03 43 1.7479832d-05 -1.4280683d-04 1.9348063d-02 2.4089708d-02 1.1163163d-02 2.8376908d-03 44 -7.5543808d-06 5.1786132d-05 3.6560267d-03 -2.1483157d-05 -4.2262012d-05 3.0301433d-05 45 3.0923792d-06 -2.0083666d-05 3.9428108d-05 -1.2199570d-02 -9.4739098d-03 -2.6578018d-03 46 -8.7891966d-07 4.8177097d-06 2.3983023d-05 -3.9448452d-03 -3.8974874d-03 -1.0979535d-03 47 1.6356867d-07 -8.5610829d-07 -2.7864250d-06 -1.0750801d-04 4.3971183d-03 1.5303597d-03 48 -4.1991314d-08 2.3096586d-07 4.0276737d-07 6.6204078d-06 2.1210499d-03 1.4157998d-03 49 4.9366819d-09 -2.6984382d-08 -3.9795728d-08 -6.8250276d-07 2.3542301d-05 -1.0550939d-03 50 -1.7148972d-09 9.5489613d-09 8.2967321d-09 1.9411787d-07 -4.7462745d-06 -4.7435443d-04 2P- 3P- 4P- 5P- -3.0621397d+02 -6.6230741d+01 -1.2526812d+01 -1.2616061d+00 ------------ ------------ ------------ ------------ *** Large Component *** 1 1.0994712d-04 -5.3866848d-05 -2.5479270d-05 8.9499158d-06 2 3.3843706d-04 -1.6587181d-04 -7.8456804d-05 2.7555532d-05 3 9.1318221d-04 -4.4775446d-04 -2.1185754d-04 7.4435695d-05 4 2.3579814d-03 -1.1591667d-03 -5.4848129d-04 1.9257889d-04 5 6.2958182d-03 -3.1054870d-03 -1.4721029d-03 5.1775287d-04 6 1.7923507d-02 -8.9418177d-03 -4.2416787d-03 1.4887159d-03 7 5.2184270d-02 -2.6419807d-02 -1.2607098d-02 4.4444153d-03 8 1.3884656d-01 -7.2997453d-02 -3.5004709d-02 1.2299118d-02 9 2.9105238d-01 -1.6026225d-01 -7.8104110d-02 2.7700446d-02 10 3.9254961d-01 -2.2648859d-01 -1.1059664d-01 3.8802842d-02 11 2.5122821d-01 -2.9177062d-02 3.0221216d-03 -1.6493947d-03 12 4.6967427d-02 4.6506976d-01 3.4395289d-01 -1.3397581d-01 13 -6.5072291d-04 5.2918757d-01 3.8633234d-01 -1.4262155d-01 14 6.3012441d-04 1.1665869d-01 -3.9771206d-01 2.0784188d-01 15 -3.9896109d-04 -3.8486562d-03 -6.8761292d-01 3.9948745d-01 16 1.4010833d-04 2.9162543d-03 -1.6256097d-01 -1.1064817d-01 17 -5.7253492d-05 -1.0328729d-03 2.1198645d-03 -6.9825187d-01 18 1.5869567d-05 2.8034808d-04 -1.5884676d-03 -3.6663900d-01 *** Small Component *** 19 3.2203742d-05 -1.5781057d-05 -7.4694452d-06 2.6261016d-06 20 1.1318421d-04 -5.5640477d-05 -2.6310904d-05 9.2297256d-06 21 3.3340027d-04 -1.6380933d-04 -7.7629762d-05 2.7322256d-05 22 9.3991595d-04 -4.6471754d-04 -2.1992138d-04 7.7111783d-05 23 2.5601254d-03 -1.2670214d-03 -6.0157379d-04 2.1188141d-04 24 6.5006050d-03 -3.2553416d-03 -1.5445992d-03 5.4175056d-04 25 1.4776598d-02 -7.4919477d-03 -3.5772287d-03 1.2617534d-03 26 2.8338544d-02 -1.4923366d-02 -7.1574271d-03 2.5143322d-03 27 4.1538802d-02 -2.2920702d-02 -1.1175904d-02 3.9645463d-03 28 3.8925842d-02 -2.2569306d-02 -1.1032170d-02 3.8710501d-03 29 1.7170137d-02 -1.9826102d-03 2.1670893d-04 -1.1535974d-04 30 1.9400324d-03 2.2496366d-02 1.6603209d-02 -6.4652146d-03 31 -2.1880427d-04 1.7956809d-02 1.3105176d-02 -4.8389369d-03 32 -1.1059834d-04 2.6832416d-03 -9.0958040d-03 4.7544652d-03 33 -6.7066913d-05 -5.8412428d-05 -1.0833397d-02 6.2950989d-03 34 -4.5129169d-05 3.2141453d-05 -1.6837446d-03 -1.1517792d-03 35 -1.5699860d-05 -6.3315481d-06 1.6558367d-05 -4.6783077d-03 36 -1.9183956d-05 1.9001690d-06 -3.6353822d-06 -1.5199182d-03 2P+ 3P+ 4P+ 5P+ -2.7870455d+02 -6.0440007d+01 -1.1227986d+01 -1.0909408d+00 ------------ ------------ ------------ ------------ *** Large Component *** 1 4.7999094d-05 -2.4073648d-05 -1.1400559d-05 3.8903750d-06 2 3.3459917d-04 -1.6823847d-04 -7.9833864d-05 2.7329267d-05 3 1.7509729d-03 -8.8378249d-04 -4.1903174d-04 1.4296736d-04 4 7.5138540d-03 -3.8158249d-03 -1.8149734d-03 6.2174912d-04 5 2.6971653d-02 -1.3882596d-02 -6.6102682d-03 2.2566973d-03 6 8.0446815d-02 -4.2485889d-02 -2.0391978d-02 7.0006123d-03 7 1.9023731d-01 -1.0489527d-01 -5.0715168d-02 1.7353274d-02 8 3.2629641d-01 -1.9052249d-01 -9.3842199d-02 3.2444498d-02 9 3.4292678d-01 -1.9343612d-01 -9.3040060d-02 3.1539531d-02 10 1.7224758d-01 6.6129545d-02 5.9926829d-02 -2.1883027d-02 11 2.7085638d-02 4.7472397d-01 3.5520092d-01 -1.3474137d-01 12 7.4958717d-04 4.5774522d-01 3.4493386d-01 -1.2356635d-01 13 -1.3362990d-04 1.2449490d-01 -2.7344617d-01 1.3637112d-01 14 -3.0308633d-05 5.6550572d-03 -6.4483812d-01 3.5570457d-01 15 -3.9714753d-05 1.3329815d-03 -3.0339947d-01 1.1907715d-01 16 1.2830773d-05 -3.1142603d-04 -2.7334969d-02 -4.5340532d-01 17 -5.2723870d-06 1.2449041d-04 5.5869859d-04 -5.7918250d-01 18 1.4285261d-06 -3.1480817d-05 -1.7264663d-04 -1.6353190d-01 *** Small Component *** 19 7.8295785d-05 -3.9117749d-05 -1.8499186d-05 6.3044984d-06 20 3.7386684d-04 -1.8691107d-04 -8.8611507d-05 3.0347170d-05 21 1.3086658d-03 -6.5620654d-04 -3.1062115d-04 1.0590657d-04 22 3.7700518d-03 -1.9013459d-03 -9.0308765d-04 3.0934665d-04 23 9.1932548d-03 -4.6997127d-03 -2.2343253d-03 7.6245631d-04 24 1.8920140d-02 -9.9282582d-03 -4.7588732d-03 1.6334193d-03 25 3.1342572d-02 -1.7183880d-02 -8.2980395d-03 2.8385590d-03 26 3.8183005d-02 -2.2188807d-02 -1.0919084d-02 3.7745303d-03 27 2.8861458d-02 -1.6232521d-02 -7.8070920d-03 2.6466092d-03 28 1.0488266d-02 3.9482405d-03 3.5857986d-03 -1.3090783d-03 29 1.1923287d-03 2.0740050d-02 1.5502265d-02 -5.8796294d-03 30 2.3737363d-05 1.4619301d-02 1.1009832d-02 -3.9443229d-03 31 -2.9207172d-06 2.8669980d-03 -6.2845723d-03 3.1335850d-03 32 -5.8694694d-07 9.3488916d-05 -1.0617439d-02 5.8556382d-03 33 -4.2234974d-07 1.5429832d-05 -3.5391366d-03 1.3890156d-03 34 8.1517817d-08 -2.3482805d-06 -2.1065632d-04 -3.4936381d-03 35 -1.9409814d-08 6.1443713d-07 2.8494733d-06 -2.9643725d-03 36 2.4195648d-09 -9.5923472d-08 -5.6006057d-07 -5.3347388d-04 3D- 4D- -4.8016125d+01 -6.3667620d+00 ------------ ------------ *** Large Component *** 1 2.1821798d-04 -1.0383950d-04 2 1.5750841d-03 -7.4849187d-04 3 8.8812391d-03 -4.2636706d-03 4 3.7824270d-02 -1.8245061d-02 5 1.1887125d-01 -5.8637628d-02 6 2.6352629d-01 -1.3025400d-01 7 3.8139193d-01 -1.8107260d-01 8 3.0240576d-01 -6.3644262d-02 9 9.9047011d-02 2.7703968d-01 10 8.6646579d-03 4.9028726d-01 11 6.3505371d-04 3.2429760d-01 12 4.1013225d-05 6.7347812d-02 *** Small Component *** 13 8.5278713d-05 -4.0699461d-05 14 5.1770346d-04 -2.4591460d-04 15 2.0780460d-03 -9.9799070d-04 16 6.1299210d-03 -2.9567457d-03 17 1.3415568d-02 -6.6185718d-03 18 2.1013517d-02 -1.0390376d-02 19 2.1698151d-02 -1.0308780d-02 20 1.2371857d-02 -2.6112602d-03 21 2.8887848d-03 8.1255709d-03 22 1.6940777d-04 1.0159944d-02 23 5.3847067d-06 4.6575215d-03 24 -2.0834842d-06 6.3296201d-04 3D+ 4D+ -4.6767793d+01 -6.1273198d+00 ------------ ------------ *** Large Component *** 1 1.9708141d-04 -9.3821994d-05 2 1.8551175d-03 -8.8047059d-04 3 1.0853458d-02 -5.2082127d-03 4 4.4621233d-02 -2.1538582d-02 5 1.3320085d-01 -6.5807179d-02 6 2.7829286d-01 -1.3716566d-01 7 3.7991235d-01 -1.7774433d-01 8 2.7882484d-01 -3.6462911d-02 9 8.4058864d-02 3.0043440d-01 10 6.7365778d-03 4.8446057d-01 11 5.6431609d-04 3.0458566d-01 12 4.7978178d-05 6.0313129d-02 *** Small Component *** 13 1.1739720d-04 -5.5838617d-05 14 6.5414245d-04 -3.0999341d-04 15 2.4597967d-03 -1.1789839d-03 16 6.8228849d-03 -3.2896037d-03 17 1.4166545d-02 -6.9922105d-03 18 2.1006403d-02 -1.0345535d-02 19 2.0571730d-02 -9.6201693d-03 20 1.0920929d-02 -1.4336687d-03 21 2.3660114d-03 8.4443624d-03 22 1.3446300d-04 9.6493429d-03 23 7.7521790d-06 4.2149675d-03 24 4.5230853d-07 5.4764656d-04 4F- -4.8231127d-01 ------------ *** Large Component *** 1 -9.8320986d-04 2 -8.4458399d-03 3 -3.8289552d-02 4 -1.1242130d-01 5 -2.2564636d-01 6 -3.0963615d-01 7 -3.1649949d-01 8 -2.4702835d-01 9 -1.4392706d-01 10 -4.7595081d-02 *** Small Component *** 11 -1.8138699d-04 12 -9.5418015d-04 13 -2.8483057d-03 14 -5.6991041d-03 15 -7.9830031d-03 16 -7.6738440d-03 17 -5.4469732d-03 18 -2.8939495d-03 19 -1.1094624d-03 20 -2.2723643d-04 4F+ -4.5099537d-01 ------------ *** Large Component *** 1 -1.0264633d-03 2 -8.8600085d-03 3 -3.9597143d-02 4 -1.1506041d-01 5 -2.2728242d-01 6 -3.0957375d-01 7 -3.1511794d-01 8 -2.4555402d-01 9 -1.4424176d-01 10 -4.8530065d-02 *** Small Component *** 11 -1.9166525d-04 12 -9.8709771d-04 13 -2.8934117d-03 14 -5.7283555d-03 15 -7.8985559d-03 16 -7.5308544d-03 17 -5.3181920d-03 18 -2.8157449d-03 19 -1.0857379d-03 20 -2.2554088d-04 * Radial Moments Sym Orb S+ 1 1.22329d+04 7.30901d+01 2.15032d-02 6.31476d-04 2.35355d-05 1.06508d-06 2 1.55944d+03 1.74929d+01 9.08765d-02 9.81437d-03 1.20774d-03 1.67404d-04 3 3.38952d+02 6.40085d+00 2.38139d-01 6.49496d-02 1.95014d-02 6.38949d-03 4 7.94261d+01 2.64612d+00 5.41877d-01 3.31311d-01 2.20976d-01 1.59582d-01 5 1.22519d+01 9.74315d-01 1.35252d+00 2.05951d+00 3.45557d+00 6.36554d+00 6 8.19599d-01 2.76419d-01 4.47916d+00 2.28985d+01 1.31686d+02 8.45666d+02 P- 1 4.92993d+02 1.74270d+01 7.59805d-02 7.14144d-03 7.99683d-04 1.04058d-04 2 1.08117d+02 6.30329d+00 2.28199d-01 6.05843d-02 1.78965d-02 5.82536d-03 3 2.47622d+01 2.53560d+00 5.54300d-01 3.49523d-01 2.42101d-01 1.82906d-01 4 3.35247d+00 8.58441d-01 1.52173d+00 2.63196d+00 5.07104d+00 1.08227d+01 P+ 1 3.20975d+02 1.53439d+01 8.28859d-02 8.36567d-03 9.97993d-04 1.37702d-04 2 7.15106d+01 5.77859d+00 2.41156d-01 6.74644d-02 2.09736d-02 7.17547d-03 3 1.65991d+01 2.36645d+00 5.82676d-01 3.86064d-01 2.81052d-01 2.23240d-01 4 2.21180d+00 7.96629d-01 1.62396d+00 3.00393d+00 6.21654d+00 1.43437d+01 D- 1 3.98451d+01 5.64178d+00 2.13846d-01 5.38017d-02 1.56332d-02 5.17277d-03 2 8.30605d+00 2.13841d+00 6.19941d-01 4.46187d-01 3.61105d-01 3.26603d-01 D+ 1 3.76365d+01 5.51152d+00 2.17894d-01 5.57239d-02 1.64359d-02 5.51570d-03 2 7.82938d+00 2.09393d+00 6.30648d-01 4.61587d-01 3.79984d-01 3.49697d-01 F- 1 3.15454d+00 1.54663d+00 8.52891d-01 9.59740d-01 1.41439d+00 2.67683d+00 F+ 1 3.07140d+00 1.52510d+00 8.67725d-01 9.98051d-01 1.51121d+00 2.95145d+00 ========================================================================================== Dysprosium [Xe]6s(2)5d(0)4f(10) Nuclear Charge = 66.0000000000 Atomic Mass = 164.0000000000 Nuclear Radius = 1.255435d-04 Speed of Light = 137.0359895000 S+ P- P+ D- D+ F- F+ Number of Closed Shells 6 4 4 2 2 0 0 Open Shells 0 0 0 0 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.06993007 0.0 0.0 0.0 0.0 0.0 6.0 4.0 2 0.33566434 0.0 0.0 0.0 0.0 0.0 5.0 5.0 3 0.41958042 0.0 0.0 0.0 0.0 0.0 4.0 6.0 4 0.15984016 0.0 0.0 0.0 0.0 0.0 3.0 7.0 5 0.01498501 0.0 0.0 0.0 0.0 0.0 2.0 8.0 * Energies Total Energy = -1.216152755103975d+04 Mass Energy = -1.215968764738311d+04 Kinetic Energy = 2.549606058028992d+04 Potential Energy = -2.549790048394656d+04 Correction to Virial = 1.837904391933933d+00 Virials -/ = 1.000072164233013d+00 -(CORR )/ = -7.208581836186686d-05 -[+(CORR )]/ = 1.000000078414651d+00 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 4.4674656693d+07 1.0000000000d+00 1.0000000000d+00 2 1.0068743050d+07 1.0000000000d+00 1.0000000000d+00 3 2.9971148448d+06 1.0000000000d+00 1.0000000000d+00 4 9.8326037192d+05 1.0000000000d+00 1.0000000000d+00 5 3.4930605909d+05 1.0000000000d+00 1.0000000000d+00 6 1.3147306846d+05 1.0000000000d+00 1.0000000000d+00 7 5.2156621042d+04 1.0000000000d+00 1.0000000000d+00 8 2.1671092373d+04 1.0000000000d+00 1.0000000000d+00 9 9.3911449997d+03 1.0000000000d+00 1.0000000000d+00 10 4.2298674341d+03 1.0000000000d+00 1.0000000000d+00 11 1.9721615564d+03 1.0000000000d+00 1.0000000000d+00 12 9.4703819927d+02 1.0000000000d+00 1.0000000000d+00 13 4.6450795800d+02 1.0000000000d+00 1.0000000000d+00 14 2.2407225882d+02 1.0000000000d+00 1.0000000000d+00 15 1.1518296304d+02 1.0000000000d+00 1.0000000000d+00 16 5.9604995584d+01 1.0000000000d+00 1.0000000000d+00 17 2.8878567415d+01 1.0000000000d+00 1.0000000000d+00 18 1.5685664625d+01 1.0000000000d+00 1.0000000000d+00 19 7.9906300092d+00 1.0000000000d+00 1.0000000000d+00 20 4.1767741748d+00 1.0000000000d+00 1.0000000000d+00 21 2.1326858356d+00 1.0000000000d+00 1.0000000000d+00 22 7.8558247293d-01 1.0000000000d+00 1.0000000000d+00 23 3.3944730104d-01 1.0000000000d+00 1.0000000000d+00 24 5.9374283518d-02 1.0000000000d+00 1.0000000000d+00 25 2.4224132732d-02 1.0000000000d+00 1.0000000000d+00 P- 1 6.5626780226d+06 1.0000000000d+00 1.0000000000d+00 2 1.0093106831d+06 1.0000000000d+00 1.0000000000d+00 3 2.1361965662d+05 1.0000000000d+00 1.0000000000d+00 4 5.4685172130d+04 1.0000000000d+00 1.0000000000d+00 5 1.6189247522d+04 1.0000000000d+00 1.0000000000d+00 6 5.4186015168d+03 1.0000000000d+00 1.0000000000d+00 7 2.0186618959d+03 1.0000000000d+00 1.0000000000d+00 8 8.2274653651d+02 1.0000000000d+00 1.0000000000d+00 9 3.5978649995d+02 1.0000000000d+00 1.0000000000d+00 10 1.6577858469d+02 1.0000000000d+00 1.0000000000d+00 11 7.9233418307d+01 1.0000000000d+00 1.0000000000d+00 12 3.7259567804d+01 1.0000000000d+00 1.0000000000d+00 13 1.8248175951d+01 1.0000000000d+00 1.0000000000d+00 14 8.3486931720d+00 1.0000000000d+00 1.0000000000d+00 15 3.9521300581d+00 1.0000000000d+00 1.0000000000d+00 16 1.7296905744d+00 1.0000000000d+00 1.0000000000d+00 17 7.0960826534d-01 1.0000000000d+00 1.0000000000d+00 18 2.6969143884d-01 1.0000000000d+00 1.0000000000d+00 P+ 1 2.1883522577d+05 1.0000000000d+00 1.0000000000d+00 2 4.6671709170d+04 1.0000000000d+00 1.0000000000d+00 3 1.4083239676d+04 1.0000000000d+00 1.0000000000d+00 4 5.0849874747d+03 1.0000000000d+00 1.0000000000d+00 5 2.0644778014d+03 1.0000000000d+00 1.0000000000d+00 6 9.1193644519d+02 1.0000000000d+00 1.0000000000d+00 7 4.2919820582d+02 1.0000000000d+00 1.0000000000d+00 8 2.1173012343d+02 1.0000000000d+00 1.0000000000d+00 9 1.0821483866d+02 1.0000000000d+00 1.0000000000d+00 10 5.6375987547d+01 1.0000000000d+00 1.0000000000d+00 11 2.9436755135d+01 1.0000000000d+00 1.0000000000d+00 12 1.5690625009d+01 1.0000000000d+00 1.0000000000d+00 13 8.1605109151d+00 1.0000000000d+00 1.0000000000d+00 14 4.1817494349d+00 1.0000000000d+00 1.0000000000d+00 15 2.0970737096d+00 1.0000000000d+00 1.0000000000d+00 16 9.1542912813d-01 1.0000000000d+00 1.0000000000d+00 17 4.0290101605d-01 1.0000000000d+00 1.0000000000d+00 18 1.6335182882d-01 1.0000000000d+00 1.0000000000d+00 D- 1 8.8093142797d+03 1.0000000000d+00 1.0000000000d+00 2 2.2306862569d+03 1.0000000000d+00 1.0000000000d+00 3 7.8168432722d+02 1.0000000000d+00 1.0000000000d+00 4 3.2380467910d+02 1.0000000000d+00 1.0000000000d+00 5 1.4782945922d+02 1.0000000000d+00 1.0000000000d+00 6 7.1936805415d+01 1.0000000000d+00 1.0000000000d+00 7 3.6229615118d+01 1.0000000000d+00 1.0000000000d+00 8 1.8687174103d+01 1.0000000000d+00 1.0000000000d+00 9 9.5691281387d+00 1.0000000000d+00 1.0000000000d+00 10 4.7725166128d+00 1.0000000000d+00 1.0000000000d+00 11 2.2915673344d+00 1.0000000000d+00 1.0000000000d+00 12 9.8303690174d-01 1.0000000000d+00 1.0000000000d+00 D+ 1 5.3878743593d+03 1.0000000000d+00 1.0000000000d+00 2 1.5838291230d+03 1.0000000000d+00 1.0000000000d+00 3 6.0684102785d+02 1.0000000000d+00 1.0000000000d+00 4 2.6612126680d+02 1.0000000000d+00 1.0000000000d+00 5 1.2627133414d+02 1.0000000000d+00 1.0000000000d+00 6 6.3036081891d+01 1.0000000000d+00 1.0000000000d+00 7 3.2341377477d+01 1.0000000000d+00 1.0000000000d+00 8 1.6901568213d+01 1.0000000000d+00 1.0000000000d+00 9 8.7366864793d+00 1.0000000000d+00 1.0000000000d+00 10 4.3881402289d+00 1.0000000000d+00 1.0000000000d+00 11 2.1186148925d+00 1.0000000000d+00 1.0000000000d+00 12 9.1107005946d-01 1.0000000000d+00 1.0000000000d+00 F- 1 3.4151695039d+02 1.0000000000d+00 1.0000000000d+00 2 1.1542107844d+02 1.0000000000d+00 1.0000000000d+00 3 4.8640507197d+01 1.0000000000d+00 1.0000000000d+00 4 2.2349590939d+01 1.0000000000d+00 1.0000000000d+00 5 1.0851472464d+01 1.0000000000d+00 1.0000000000d+00 6 5.3169546912d+00 1.0000000000d+00 1.0000000000d+00 7 2.5630922689d+00 1.0000000000d+00 1.0000000000d+00 8 1.1874618419d+00 1.0000000000d+00 1.0000000000d+00 9 5.1411619332d-01 1.0000000000d+00 1.0000000000d+00 10 1.9730051404d-01 1.0000000000d+00 1.0000000000d+00 F+ 1 3.1741750142d+02 1.0000000000d+00 1.0000000000d+00 2 1.0940860545d+02 1.0000000000d+00 1.0000000000d+00 3 4.6557236800d+01 1.0000000000d+00 1.0000000000d+00 4 2.1523614172d+01 1.0000000000d+00 1.0000000000d+00 5 1.0474958200d+01 1.0000000000d+00 1.0000000000d+00 6 5.1318844509d+00 1.0000000000d+00 1.0000000000d+00 7 2.4694513105d+00 1.0000000000d+00 1.0000000000d+00 8 1.1394100053d+00 1.0000000000d+00 1.0000000000d+00 9 4.9037412124d-01 1.0000000000d+00 1.0000000000d+00 10 1.8659519927d-01 1.0000000000d+00 1.0000000000d+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ -1.9884803d+03 -3.3558980d+02 -7.6627013d+01 -1.6072843d+01 -2.2016884d+00 -1.8751532d-01 ------------ ------------ ------------ ------------ ------------ ------------ *** Large Component *** 1 1.2894701d-04 -4.7275041d-05 2.2060389d-05 1.0629416d-05 -4.1034810d-06 -1.0196644d-06 2 3.1685498d-04 -1.1662329d-04 5.4460213d-05 2.6243724d-05 -1.0128610d-05 -2.5165490d-06 3 7.3355815d-04 -2.7120471d-04 1.2670971d-04 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4.8867741d-01 *** Small Component *** 26 1.9728092d-04 -7.2129124d-05 3.3638810d-05 1.6207225d-05 -6.2592107d-06 -1.5555776d-06 27 6.3801591d-04 -2.3335478d-04 1.0888190d-04 5.2455301d-05 -2.0235251d-05 -5.0267858d-06 28 1.3428170d-03 -4.9128723d-04 2.2911946d-04 1.1039554d-04 -4.2647915d-05 -1.0600383d-05 29 2.7509152d-03 -1.0075866d-03 4.7030305d-04 2.2658000d-04 -8.7375643d-05 -2.1702647d-05 30 5.2421532d-03 -1.9226468d-03 8.9690182d-04 4.3220125d-04 -1.6702589d-04 -4.1520611d-05 31 9.6442004d-03 -3.5502488d-03 1.6587002d-03 7.9924738d-04 -3.0811383d-04 -7.6520018d-05 32 1.6898874d-02 -6.2605104d-03 2.9248397d-03 1.4100174d-03 -5.4518262d-04 -1.3554927d-04 33 2.8200559d-02 -1.0600991d-02 4.9710105d-03 2.3971123d-03 -9.2377082d-04 -2.2937622d-04 34 4.3901250d-02 -1.6974453d-02 7.9848046d-03 3.8559716d-03 -1.4925283d-03 -3.7120861d-04 35 6.1478603d-02 -2.5211402d-02 1.2001255d-02 5.8064846d-03 -2.2369733d-03 -5.5527775d-04 36 7.2186313d-02 -3.3060912d-02 1.6001881d-02 7.7818374d-03 -3.0219731d-03 -7.5224889d-04 37 6.1762430d-02 -3.4421912d-02 1.7346029d-02 8.4995419d-03 -3.2719487d-03 -8.1133764d-04 38 2.9875403d-02 -1.8516116d-02 9.5798995d-03 4.7526118d-03 -1.8822130d-03 -4.7152178d-04 39 4.8802668d-03 1.6264224d-02 -1.1481791d-02 -6.1240280d-03 2.4810802d-03 6.2432808d-04 40 -8.0740146d-05 3.6390917d-02 -3.3038384d-02 -1.8586128d-02 7.3179572d-03 1.8162082d-03 41 7.5150288d-05 1.9486043d-02 -2.1954771d-02 -1.3592097d-02 5.7321730d-03 1.4503989d-03 42 -3.4174014d-05 2.3159052d-03 1.4899151d-02 1.2992754d-02 -6.0324708d-03 -1.5512218d-03 43 1.6391777d-05 -1.3498339d-04 1.9339665d-02 2.4305686d-02 -1.1242306d-02 -2.8335115d-03 44 -7.0714417d-06 4.8278135d-05 3.4610811d-03 -8.8903773d-04 5.2938408d-04 9.8650808d-05 45 2.9432567d-06 -1.9182191d-05 1.9813893d-05 -1.2342735d-02 9.6710215d-03 2.6875534d-03 46 -8.4605744d-07 4.6709079d-06 2.5087540d-05 -3.7493599d-03 3.6654344d-03 1.0226014d-03 47 1.6072020d-07 -8.4422346d-07 -3.0326267d-06 -9.8997207d-05 -4.4875036d-03 -1.5456701d-03 48 -4.0982719d-08 2.2534700d-07 4.5037162d-07 5.4683091d-06 -2.1303697d-03 -1.4147765d-03 49 4.9447277d-09 -2.6659352d-08 -4.2873374d-08 -5.8607583d-07 -2.3412238d-05 1.0623476d-03 50 -1.7637462d-09 9.5775507d-09 8.9382217d-09 1.6568914d-07 4.7117578d-06 4.8066741d-04 2P- 3P- 4P- 5P- -3.1837803d+02 -6.9123608d+01 -1.3052287d+01 -1.2922937d+00 ------------ ------------ ------------ ------------ *** Large Component *** 1 1.1138783d-04 -5.4740468d-05 -2.5961777d-05 -9.0802219d-06 2 3.4139151d-04 -1.6783395d-04 -7.9597982d-05 -2.7836176d-05 3 9.1916269d-04 -4.5205796d-04 -2.1446135d-04 -7.5026489d-05 4 2.3551084d-03 -1.1612158d-03 -5.5093521d-04 -1.9260911d-04 5 6.2010082d-03 -3.0673511d-03 -1.4577531d-03 -5.1050020d-04 6 1.7433409d-02 -8.7206661d-03 -4.1479781d-03 -1.4495229d-03 7 5.0484123d-02 -2.5612521d-02 -1.2250922d-02 -4.3003362d-03 8 1.3460983d-01 -7.0875902d-02 -3.4074535d-02 -1.1919417d-02 9 2.8527699d-01 -1.5713891d-01 -7.6727779d-02 -2.7094631d-02 10 3.9297232d-01 -2.2755490d-01 -1.1153795d-01 -3.8970898d-02 11 2.5996959d-01 -4.0921871d-02 -3.6186749d-03 -7.7824973d-04 12 5.0839943d-02 4.5624597d-01 3.3842480d-01 1.3131925d-01 13 -8.5476583d-04 5.3796523d-01 3.9606698d-01 1.4586762d-01 14 8.0108308d-04 1.2180869d-01 -3.8574413d-01 -2.0087960d-01 15 -4.8841135d-04 -3.9665042d-03 -6.9152719d-01 -3.9995132d-01 16 1.7904858d-04 3.0557545d-03 -1.6932901d-01 9.9396172d-02 17 -7.1628701d-05 -1.0543763d-03 1.2640094d-03 6.9687418d-01 18 1.9941795d-05 2.8782070d-04 -1.4830685d-03 3.7545867d-01 *** Small Component *** 19 3.2973689d-05 -1.6207233d-05 -7.6912388d-06 -2.6925132d-06 20 1.1505919d-04 -5.6737200d-05 -2.6903793d-05 -9.3969190d-06 21 3.3668060d-04 -1.6591171d-04 -7.8826815d-05 -2.7625326d-05 22 9.4005381d-04 -4.6624670d-04 -2.2126520d-04 -7.7244942d-05 23 2.5362945d-03 -1.2588753d-03 -5.9923058d-04 -2.1016659d-04 24 6.4243349d-03 -3.2267114d-03 -1.5352861d-03 -5.3612179d-04 25 1.4656790d-02 -7.4475963d-03 -3.5645803d-03 -1.2519635d-03 26 2.8301686d-02 -1.4927726d-02 -7.1780603d-03 -2.5103924d-03 27 4.2009696d-02 -2.3189756d-02 -1.1328710d-02 -4.0014367d-03 28 4.0208383d-02 -2.3398120d-02 -1.1480637d-02 -4.0116807d-03 29 1.8326690d-02 -2.8898934d-03 -2.5532091d-04 -5.6145399d-05 30 2.1756893d-03 2.2722389d-02 1.6817334d-02 6.5234699d-03 31 -2.4018055d-04 1.8776541d-02 1.3818712d-02 5.0902196d-03 32 -1.1514323d-04 2.8809590d-03 -9.0700162d-03 -4.7244320d-03 33 -7.2368561d-05 -6.2040538d-05 -1.1208328d-02 -6.4836171d-03 34 -4.8044046d-05 3.4660015d-05 -1.8097756d-03 1.0678273d-03 35 -1.7396057d-05 -6.6245112d-06 1.1304712d-05 4.7898428d-03 36 -2.0242657d-05 1.9668367d-06 -3.1551413d-06 1.5913899d-03 2P+ 3P+ 4P+ 5P+ -2.8889464d+02 -6.2883305d+01 -1.1646924d+01 -1.1097845d+00 ------------ ------------ ------------ ------------ *** Large Component *** 1 5.0494611d-05 -2.5423595d-05 -1.2069711d-05 -4.0939295d-06 2 3.4714374d-04 -1.7524082d-04 -8.3364066d-05 -2.8363311d-05 3 1.7990586d-03 -9.1171903d-04 -4.3336516d-04 -1.4696881d-04 4 7.6942298d-03 -3.9236560d-03 -1.8710133d-03 -6.3703071d-04 5 2.7603130d-02 -1.4268822d-02 -6.8118894d-03 -2.3116178d-03 6 8.2140992d-02 -4.3581419d-02 -2.0974472d-02 -7.1567745d-03 7 1.9304422d-01 -1.0696548d-01 -5.1862986d-02 -1.7640488d-02 8 3.2820353d-01 -1.9256098d-01 -9.5128555d-02 -3.2691394d-02 9 3.4083985d-01 -1.9157267d-01 -9.2114220d-02 -3.1012482d-02 10 1.6822769d-01 7.4658635d-02 6.5678161d-02 2.3829545d-02 11 2.5695100d-02 4.8114221d-01 3.6281819d-01 1.3689075d-01 12 7.5029997d-04 4.5086250d-01 3.3637006d-01 1.1913052d-01 13 -1.6683970d-04 1.1932821d-01 -2.8940006d-01 -1.4275558d-01 14 -1.1659784d-05 5.2614864d-03 -6.4260141d-01 -3.5329350d-01 15 -4.5453094d-05 1.2800089d-03 -2.9378267d-01 -1.0865177d-01 16 1.5530675d-05 -2.9228450d-04 -2.5719654d-02 4.5609949d-01 17 -6.3430804d-06 1.1735076d-04 4.5677117d-04 5.7476960d-01 18 1.7170483d-06 -2.9509107d-05 -1.4822347d-04 1.6211153d-01 *** Small Component *** 19 8.1913643d-05 -4.1080480d-05 -1.9475019d-05 -6.5972418d-06 20 3.8799899d-04 -1.9472178d-04 -9.2541700d-05 -3.1498987d-05 21 1.3511694d-03 -6.8012836d-04 -3.2273752d-04 -1.0937529d-04 22 3.8901545d-03 -1.9696617d-03 -9.3786956d-04 -3.1929465d-04 23 9.4910355d-03 -4.8717935d-03 -2.3220430d-03 -7.8764186d-04 24 1.9494709d-02 -1.0275046d-02 -4.9381992d-03 -1.6846418d-03 25 3.2107714d-02 -1.7686629d-02 -8.5646940d-03 -2.9123266d-03 26 3.8798642d-02 -2.2652201d-02 -1.1179994d-02 -3.8414572d-03 27 2.8996931d-02 -1.6250345d-02 -7.8135405d-03 -2.6307503d-03 28 1.0360014d-02 4.5118688d-03 3.9753433d-03 1.4419660d-03 29 1.1453351d-03 2.1278634d-02 1.6028633d-02 6.0465473d-03 30 2.4037733d-05 1.4585841d-02 1.0875576d-02 3.8520791d-03 31 -3.7187863d-06 2.7844605d-03 -6.7394704d-03 -3.3237611d-03 32 -2.9232610d-07 8.8185940d-05 -1.0721890d-02 -5.8935635d-03 33 -4.9132092d-07 1.4996830d-05 -3.4719174d-03 -1.2840620d-03 34 1.0178838d-07 -2.2257466d-06 -2.0078963d-04 3.5602307d-03 35 -2.4370890d-08 5.8320018d-07 2.3539179d-06 2.9765894d-03 36 3.1495735d-09 -9.0005810d-08 -4.8519450d-07 5.3457280d-04 3D- 4D- -5.0167598d+01 -6.6416193d+00 ------------ ------------ *** Large Component *** 1 2.2501243d-04 -1.0756288d-04 2 1.6086519d-03 -7.6807734d-04 3 9.0360103d-03 -4.3584458d-03 4 3.8409208d-02 -1.8618910d-02 5 1.2041657d-01 -5.9698861d-02 6 2.6581525d-01 -1.3201918d-01 7 3.8211923d-01 -1.8192993d-01 8 2.9937193d-01 -5.9361985d-02 9 9.6581768d-02 2.8330471d-01 10 8.3548134d-03 4.8986053d-01 11 6.5504831d-04 3.1916046d-01 12 5.2580049d-05 6.5316345d-02 *** Small Component *** 13 8.8147490d-05 -4.2261995d-05 14 5.3346043d-04 -2.5460890d-04 15 2.1407566d-03 -1.0329741d-03 16 6.3117224d-03 -3.0595120d-03 17 1.3788721d-02 -6.8369640d-03 18 2.1516952d-02 -1.0690832d-02 19 2.2082195d-02 -1.0521297d-02 20 1.2447780d-02 -2.4761141d-03 21 2.8633822d-03 8.4499053d-03 22 1.6540596d-04 1.0325760d-02 23 5.6208017d-06 4.6626062d-03 24 -2.0996103d-06 6.2397529d-04 3D+ 4D+ -4.8820685d+01 -6.3815320d+00 ------------ ------------ *** Large Component *** 1 2.0345251d-04 -9.7269308d-05 2 1.9126015d-03 -9.1209429d-04 3 1.1161870d-02 -5.3805122d-03 4 4.5745469d-02 -2.2193013d-02 5 1.3588625d-01 -6.7465817d-02 6 2.8157336d-01 -1.3942535d-01 7 3.8006725d-01 -1.7790481d-01 8 2.7409111d-01 -2.9838150d-02 9 8.0900366d-02 3.0764692d-01 10 6.4143285d-03 4.8280287d-01 11 5.7531914d-04 2.9844975d-01 12 6.0487903d-05 5.8168294d-02 *** Small Component *** 13 1.2215922d-04 -5.8347833d-05 14 6.8092815d-04 -3.2421412d-04 15 2.5561647d-03 -1.2306658d-03 16 7.0716732d-03 -3.4266542d-03 17 1.4618040d-02 -7.2504416d-03 18 2.1511451d-02 -1.0643025d-02 19 2.0849202d-02 -9.7547074d-03 20 1.0884784d-02 -1.1911586d-03 21 2.3104283d-03 8.7733164d-03 22 1.2999885d-04 9.7626540d-03 23 8.0234140d-06 4.1940252d-03 24 5.7529325d-07 5.3603426d-04 4F- -4.9695956d-01 ------------ *** Large Component *** 1 1.0249449d-03 2 8.7776608d-03 3 3.9709044d-02 4 1.1593993d-01 5 2.2987706d-01 6 3.1150200d-01 7 3.1427613d-01 8 2.4277830d-01 9 1.4032594d-01 10 4.6221091d-02 *** Small Component *** 11 1.9166133d-04 12 1.0068127d-03 13 3.0007397d-03 14 5.9740810d-03 15 8.2722645d-03 16 7.8552395d-03 17 5.5047461d-03 18 2.8951102d-03 19 1.1011388d-03 20 2.2468771d-04 4F+ -4.6108282d-01 ------------ *** Large Component *** 1 1.0571363d-03 2 9.1219288d-03 3 4.0765977d-02 4 1.1801736d-01 5 2.3077585d-01 6 3.1099780d-01 7 3.1326341d-01 8 2.4213316d-01 9 1.4153542d-01 10 4.7629857d-02 *** Small Component *** 11 2.0066565d-04 12 1.0338929d-03 13 3.0315192d-03 14 5.9824390d-03 15 8.1702547d-03 16 7.7097241d-03 17 5.3880599d-03 18 2.8290366d-03 19 1.0848902d-03 20 2.2520955d-04 * Radial Moments Sym Orb S+ 1 1.27881d+04 7.45535d+01 2.11143d-02 6.09284d-04 2.23229d-05 9.93194d-07 2 1.64167d+03 1.78777d+01 8.91438d-02 9.44733d-03 1.14095d-03 1.55203d-04 3 3.58432d+02 6.54807d+00 2.33342d-01 6.23685d-02 1.83508d-02 5.89138d-03 4 8.43127d+01 2.70884d+00 5.30396d-01 3.17474d-01 2.07305d-01 1.46568d-01 5 1.29236d+01 9.93645d-01 1.32718d+00 1.98379d+00 3.26894d+00 5.91708d+00 6 8.48793d-01 2.79746d-01 4.42714d+00 2.23850d+01 1.27413d+02 8.10314d+02 P- 1 5.18600d+02 1.78106d+01 7.44620d-02 6.86276d-03 7.53733d-04 9.62097d-05 2 1.14335d+02 6.45047d+00 2.23413d-01 5.80815d-02 1.67999d-02 5.35409d-03 3 2.62945d+01 2.59773d+00 5.42003d-01 3.34259d-01 2.26452d-01 1.67338d-01 4 3.52675d+00 8.75276d-01 1.49331d+00 2.53571d+00 4.79876d+00 1.00631d+01 P+ 1 3.32239d+02 1.56098d+01 8.14764d-02 8.08331d-03 9.47821d-04 1.28533d-04 2 7.44274d+01 5.89468d+00 2.36537d-01 6.49105d-02 1.97928d-02 6.64080d-03 3 1.73424d+01 2.41774d+00 5.70805d-01 3.70566d-01 2.64347d-01 2.05768d-01 4 2.28508d+00 8.09472d-01 1.59845d+00 2.91214d+00 5.94061d+00 1.35230d+01 D- 1 4.15209d+01 5.75927d+00 2.09447d-01 5.16010d-02 1.46802d-02 4.75535d-03 2 8.70823d+00 2.18939d+00 6.05839d-01 4.26227d-01 3.37239d-01 2.98250d-01 D+ 1 3.91439d+01 5.62192d+00 2.13542d-01 5.35051d-02 1.54587d-02 5.08100d-03 2 8.19032d+00 2.14214d+00 6.16694d-01 4.41498d-01 3.55553d-01 3.20174d-01 F- 1 3.34709d+00 1.59380d+00 8.27495d-01 9.04088d-01 1.29574d+00 2.38997d+00 F+ 1 3.25368d+00 1.57021d+00 8.42965d-01 9.43120d-01 1.39224d+00 2.65809d+00 ========================================================================================= Holomium [Xe]6s(2)5d(0)4f(11) Nuclear Charge = 67.0000000000 Atomic Mass = 165.0000000000 Nuclear Radius = 1.257700d-04 Speed of Light = 137.0359895000 S+ P- P+ D- D+ F- F+ Number of Closed Shells 6 4 4 2 2 0 0 Open Shells 0 0 0 0 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.15384615 0.0 0.0 0.0 0.0 0.0 6.0 5.0 2 0.46153846 0.0 0.0 0.0 0.0 0.0 5.0 6.0 3 0.32967033 0.0 0.0 0.0 0.0 0.0 4.0 7.0 4 0.05494505 0.0 0.0 0.0 0.0 0.0 3.0 8.0 * Energies Total Energy = -1.262138950448641d+04 Mass Energy = -1.261935601792815d+04 Kinetic Energy = 2.650203542554303d+04 Potential Energy = -2.650406891210130d+04 Correction to Virial = 2.031090810770603d+00 Virials -/ = 1.000076729448347d+00 -(CORR )/ = -7.663904972419625d-05 -[+(CORR )]/ = 1.000000090398622d+00 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 4.4654241992d+07 1.0000000000d+00 1.0000000000d+00 2 1.0111668359d+07 1.0000000000d+00 1.0000000000d+00 3 3.0354969208d+06 1.0000000000d+00 1.0000000000d+00 4 1.0030225469d+06 1.0000000000d+00 1.0000000000d+00 5 3.5855131175d+05 1.0000000000d+00 1.0000000000d+00 6 1.3559879381d+05 1.0000000000d+00 1.0000000000d+00 7 5.4001843919d+04 1.0000000000d+00 1.0000000000d+00 8 2.2504313229d+04 1.0000000000d+00 1.0000000000d+00 9 9.7747725581d+03 1.0000000000d+00 1.0000000000d+00 10 4.4079408744d+03 1.0000000000d+00 1.0000000000d+00 11 2.0552226796d+03 1.0000000000d+00 1.0000000000d+00 12 9.8639412615d+02 1.0000000000d+00 1.0000000000d+00 13 4.8351776962d+02 1.0000000000d+00 1.0000000000d+00 14 2.3330029016d+02 1.0000000000d+00 1.0000000000d+00 15 1.1985646073d+02 1.0000000000d+00 1.0000000000d+00 16 6.1994762217d+01 1.0000000000d+00 1.0000000000d+00 17 3.0043244565d+01 1.0000000000d+00 1.0000000000d+00 18 1.6307035003d+01 1.0000000000d+00 1.0000000000d+00 19 8.2913930445d+00 1.0000000000d+00 1.0000000000d+00 20 4.3350593047d+00 1.0000000000d+00 1.0000000000d+00 21 2.2113305613d+00 1.0000000000d+00 1.0000000000d+00 22 8.1386013168d-01 1.0000000000d+00 1.0000000000d+00 23 3.5034175702d-01 1.0000000000d+00 1.0000000000d+00 24 6.0735509871d-02 1.0000000000d+00 1.0000000000d+00 25 2.4682653562d-02 1.0000000000d+00 1.0000000000d+00 P- 1 7.1155082213d+06 1.0000000000d+00 1.0000000000d+00 2 1.1001083171d+06 1.0000000000d+00 1.0000000000d+00 3 2.3281926541d+05 1.0000000000d+00 1.0000000000d+00 4 5.9461175358d+04 1.0000000000d+00 1.0000000000d+00 5 1.7554624054d+04 1.0000000000d+00 1.0000000000d+00 6 5.8547104181d+03 1.0000000000d+00 1.0000000000d+00 7 2.1727015602d+03 1.0000000000d+00 1.0000000000d+00 8 8.8185867399d+02 1.0000000000d+00 1.0000000000d+00 9 3.8413009611d+02 1.0000000000d+00 1.0000000000d+00 10 1.7637042561d+02 1.0000000000d+00 1.0000000000d+00 11 8.4072648678d+01 1.0000000000d+00 1.0000000000d+00 12 3.9422503875d+01 1.0000000000d+00 1.0000000000d+00 13 1.9277921027d+01 1.0000000000d+00 1.0000000000d+00 14 8.8218269889d+00 1.0000000000d+00 1.0000000000d+00 15 4.1769572732d+00 1.0000000000d+00 1.0000000000d+00 16 1.8359127032d+00 1.0000000000d+00 1.0000000000d+00 17 7.4463929148d-01 1.0000000000d+00 1.0000000000d+00 18 2.8119581530d-01 1.0000000000d+00 1.0000000000d+00 P+ 1 2.3743534741d+05 1.0000000000d+00 1.0000000000d+00 2 5.0264881215d+04 1.0000000000d+00 1.0000000000d+00 3 1.5048053684d+04 1.0000000000d+00 1.0000000000d+00 4 5.4080828421d+03 1.0000000000d+00 1.0000000000d+00 5 2.1898953475d+03 1.0000000000d+00 1.0000000000d+00 6 9.6550165866d+02 1.0000000000d+00 1.0000000000d+00 7 4.5368288059d+02 1.0000000000d+00 1.0000000000d+00 8 2.2343428018d+02 1.0000000000d+00 1.0000000000d+00 9 1.1404627421d+02 1.0000000000d+00 1.0000000000d+00 10 5.9379286538d+01 1.0000000000d+00 1.0000000000d+00 11 3.0971865887d+01 1.0000000000d+00 1.0000000000d+00 12 1.6498934067d+01 1.0000000000d+00 1.0000000000d+00 13 8.5758690273d+00 1.0000000000d+00 1.0000000000d+00 14 4.3889373714d+00 1.0000000000d+00 1.0000000000d+00 15 2.1963345876d+00 1.0000000000d+00 1.0000000000d+00 16 9.5237492474d-01 1.0000000000d+00 1.0000000000d+00 17 4.1754231161d-01 1.0000000000d+00 1.0000000000d+00 18 1.6879850195d-01 1.0000000000d+00 1.0000000000d+00 D- 1 9.0649921144d+03 1.0000000000d+00 1.0000000000d+00 2 2.2855858401d+03 1.0000000000d+00 1.0000000000d+00 3 7.9881217829d+02 1.0000000000d+00 1.0000000000d+00 4 3.3072903752d+02 1.0000000000d+00 1.0000000000d+00 5 1.5108089635d+02 1.0000000000d+00 1.0000000000d+00 6 7.3592080480d+01 1.0000000000d+00 1.0000000000d+00 7 3.7120009168d+01 1.0000000000d+00 1.0000000000d+00 8 1.9179827614d+01 1.0000000000d+00 1.0000000000d+00 9 9.8375675427d+00 1.0000000000d+00 1.0000000000d+00 10 4.9126040631d+00 1.0000000000d+00 1.0000000000d+00 11 2.3606777481d+00 1.0000000000d+00 1.0000000000d+00 12 1.0121365715d+00 1.0000000000d+00 1.0000000000d+00 D+ 1 5.3243485800d+03 1.0000000000d+00 1.0000000000d+00 2 1.5683407962d+03 1.0000000000d+00 1.0000000000d+00 3 6.0197017362d+02 1.0000000000d+00 1.0000000000d+00 4 2.6432299630d+02 1.0000000000d+00 1.0000000000d+00 5 1.2563825891d+02 1.0000000000d+00 1.0000000000d+00 6 6.2841409425d+01 1.0000000000d+00 1.0000000000d+00 7 3.2336310451d+01 1.0000000000d+00 1.0000000000d+00 8 1.6943450200d+01 1.0000000000d+00 1.0000000000d+00 9 8.7823165505d+00 1.0000000000d+00 1.0000000000d+00 10 4.4242622236d+00 1.0000000000d+00 1.0000000000d+00 11 2.1407264012d+00 1.0000000000d+00 1.0000000000d+00 12 9.2042044166d-01 1.0000000000d+00 1.0000000000d+00 F- 1 3.5176592349d+02 1.0000000000d+00 1.0000000000d+00 2 1.1889463077d+02 1.0000000000d+00 1.0000000000d+00 3 5.0139457731d+01 1.0000000000d+00 1.0000000000d+00 4 2.3058483055d+01 1.0000000000d+00 1.0000000000d+00 5 1.1200776383d+01 1.0000000000d+00 1.0000000000d+00 6 5.4907611630d+00 1.0000000000d+00 1.0000000000d+00 7 2.6471762560d+00 1.0000000000d+00 1.0000000000d+00 8 1.2260973097d+00 1.0000000000d+00 1.0000000000d+00 9 5.3070843172d-01 1.0000000000d+00 1.0000000000d+00 10 2.0352420900d-01 1.0000000000d+00 1.0000000000d+00 F+ 1 3.2595777137d+02 1.0000000000d+00 1.0000000000d+00 2 1.1236711427d+02 1.0000000000d+00 1.0000000000d+00 3 4.7832485205d+01 1.0000000000d+00 1.0000000000d+00 4 2.2135296426d+01 1.0000000000d+00 1.0000000000d+00 5 1.0779352806d+01 1.0000000000d+00 1.0000000000d+00 6 5.2817333750d+00 1.0000000000d+00 1.0000000000d+00 7 2.5419125493d+00 1.0000000000d+00 1.0000000000d+00 8 1.1727957112d+00 1.0000000000d+00 1.0000000000d+00 9 5.0444097511d-01 1.0000000000d+00 1.0000000000d+00 10 1.9168643109d-01 1.0000000000d+00 1.0000000000d+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ -2.0561740d+03 -3.4844843d+02 -7.9783002d+01 -1.6701777d+01 -2.2596831d+00 -1.8970643d-01 ------------ ------------ ------------ ------------ ------------ ------------ 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-6.5369640d+01 -1.2070531d+01 -1.1282900d+00 ------------ ------------ ------------ ------------ *** Large Component *** 1 4.8346617d-05 -2.4432322d-05 -1.1625788d-05 -3.9196441d-06 2 3.3321581d-04 -1.6883426d-04 -8.0497313d-05 -2.7224253d-05 3 1.7337206d-03 -8.8192435d-04 -4.2018044d-04 -1.4164072d-04 4 7.4214581d-03 -3.7982846d-03 -1.8152991d-03 -6.1437553d-04 5 2.6679132d-02 -1.3838137d-02 -6.6212797d-03 -2.2333602d-03 6 7.9732757d-02 -4.2422093d-02 -2.0459456d-02 -6.9392638d-03 7 1.8891912d-01 -1.0491739d-01 -5.0977208d-02 -1.7233852d-02 8 3.2523081d-01 -1.9116722d-01 -9.4616668d-02 -3.2318595d-02 9 3.4375327d-01 -1.9525119d-01 -9.4390914d-02 -3.1616799d-02 10 1.7395635d-01 6.4998330d-02 6.0182718d-02 2.1750267d-02 11 2.7591025d-02 4.7646954d-01 3.5996707d-01 1.3496968d-01 12 7.4044519d-04 4.5769054d-01 3.4413752d-01 1.2150095d-01 13 -1.2293450d-04 1.2361750d-01 -2.8109045d-01 -1.3820923d-01 14 -3.1706167d-05 5.5698904d-03 -6.4442881d-01 -3.5105065d-01 15 -3.6195533d-05 1.3252268d-03 -2.9913015d-01 -1.1189974d-01 16 1.1740842d-05 -2.9722287d-04 -2.6415469d-02 4.5122693d-01 17 -4.7810781d-06 1.2190249d-04 5.6933505d-04 5.7614066d-01 18 1.3051572d-06 -3.0895211d-05 -1.8034292d-04 1.6582055d-01 *** Small Component *** 19 7.9090987d-05 -3.9812688d-05 -1.8917325d-05 -6.3693809d-06 20 3.7888167d-04 -1.9083418d-04 -9.0896128d-05 -3.0755020d-05 21 1.3303295d-03 -6.7206840d-04 -3.1964298d-04 -1.0767185d-04 22 3.8434575d-03 -1.9526691d-03 -9.3181782d-04 -3.1534398d-04 23 9.4112322d-03 -4.8461921d-03 -2.3149486d-03 -7.8047577d-04 24 1.9429788d-02 -1.0267072d-02 -4.9444512d-03 -1.6766699d-03 25 3.2271729d-02 -1.7813368d-02 -8.6437823d-03 -2.9213218d-03 26 3.9478815d-02 -2.3086998d-02 -1.1415347d-02 -3.8985452d-03 27 3.0020660d-02 -1.6998325d-02 -8.2168999d-03 -2.7523967d-03 28 1.0996014d-02 4.0208310d-03 3.7327269d-03 1.3486807d-03 29 1.2617393d-03 2.1612223d-02 1.6309661d-02 6.1142232d-03 30 2.4338628d-05 1.5183679d-02 1.1409515d-02 4.0285437d-03 31 -2.7658459d-06 2.9572234d-03 -6.7099760d-03 -3.2985221d-03 32 -6.3898686d-07 9.5630024d-05 -1.1015532d-02 -5.9994218d-03 33 -3.9303845d-07 1.5895021d-05 -3.6178380d-03 -1.3533784d-03 34 7.4710918d-08 -2.3096093d-06 -2.1034578d-04 3.5925616d-03 35 -1.7018742d-08 6.1755973d-07 2.9902313d-06 3.0374198d-03 36 1.9441459d-09 -9.6048236d-08 -6.0097228d-07 5.5584493d-04 3D- 4D- -5.2360242d+01 -6.9198066d+00 ------------ ------------ *** Large Component *** 1 2.3416838d-04 -1.1241619d-04 2 1.6719255d-03 -8.0190402d-04 3 9.3624664d-03 -4.5360510d-03 4 3.9563541d-02 -1.9270864d-02 5 1.2322639d-01 -6.1392155d-02 6 2.6962021d-01 -1.3449429d-01 7 3.8286220d-01 -1.8247566d-01 8 2.9424506d-01 -5.2572832d-02 9 9.2829268d-02 2.9156252d-01 10 7.9017947d-03 4.8858798d-01 11 6.6407101d-04 3.1234129d-01 12 6.3818451d-05 6.2834965d-02 *** Small Component *** 13 9.2004533d-05 -4.4297618d-05 14 5.5804533d-04 -2.6755928d-04 15 2.2369391d-03 -1.0842065d-03 16 6.5636395d-03 -3.1969635d-03 17 1.4257722d-02 -7.1043405d-03 18 2.2069417d-02 -1.1013512d-02 19 2.2392567d-02 -1.0680954d-02 20 1.2392966d-02 -2.2223610d-03 21 2.7889678d-03 8.8171667d-03 22 1.5776816d-04 1.0448829d-02 23 5.7053211d-06 4.6311957d-03 24 -2.1103414d-06 6.0899413d-04 3D+ 4D+ -5.0908975d+01 -6.6378136d+00 ------------ ------------ *** Large Component *** 1 2.2557644d-04 -1.0824740d-04 2 2.1022084d-03 -1.0073807d-03 3 1.2156296d-02 -5.8851155d-03 4 4.9206069d-02 -2.4003342d-02 5 1.4369351d-01 -7.1707720d-02 6 2.9068819d-01 -1.4446509d-01 7 3.7982957d-01 -1.7642428d-01 8 2.6115253d-01 -1.2270929d-02 9 7.2838641d-02 3.2403276d-01 10 5.5315067d-03 4.7800841d-01 11 5.5559229d-04 2.8369673d-01 12 7.0767917d-05 5.3097949d-02 *** Small Component *** 13 1.3454920d-04 -6.4496363d-05 14 7.4466437d-04 -3.5627107d-04 15 2.7727116d-03 -1.3405980d-03 16 7.5814958d-03 -3.6937793d-03 17 1.5420777d-02 -7.6875398d-03 18 2.2175127d-02 -1.1011298d-02 19 2.0836345d-02 -9.6738153d-03 20 1.0384647d-02 -4.9541357d-04 21 2.0856730d-03 9.2650240d-03 22 1.1260315d-04 9.7055097d-03 23 7.7818647d-06 4.0074904d-03 24 6.7465471d-07 4.9181439d-04 4F- -5.0969195d-01 ------------ *** Large Component *** 1 1.0698370d-03 2 9.1338551d-03 3 4.1134633d-02 4 1.1956310d-01 5 2.3420520d-01 6 3.1309934d-01 7 3.1210825d-01 8 2.3857080d-01 9 1.3687774d-01 10 4.4902410d-02 *** Small Component *** 11 2.0259719d-04 12 1.0625520d-03 13 3.1550535d-03 14 6.2569131d-03 15 8.5620824d-03 16 8.0232946d-03 17 5.5556147d-03 18 2.8908148d-03 19 1.0912638d-03 20 2.2169113d-04 4F+ -4.6882174d-01 ------------ *** Large Component *** 1 1.1066402d-03 2 9.5318561d-03 3 4.2407236d-02 4 1.2194240d-01 5 2.3528802d-01 6 3.1258554d-01 7 3.1063942d-01 8 2.3779687d-01 9 1.3826866d-01 10 4.6518760d-02 *** Small Component *** 11 2.1270348d-04 12 1.0945404d-03 13 3.1960564d-03 14 6.2683595d-03 15 8.4500606d-03 16 7.8613744d-03 17 5.4207466d-03 18 2.8187806d-03 19 1.0749443d-03 20 2.2293637d-04 * Radial Moments Sym Orb S+ 1 1.33679d+04 7.60371d+01 2.07359d-02 5.88081d-04 2.11846d-05 9.27001d-07 2 1.72828d+03 1.82688d+01 8.74606d-02 9.09755d-03 1.07849d-03 1.44011d-04 3 3.78979d+02 6.69711d+00 2.28704d-01 5.99232d-02 1.72828d-02 5.43833d-03 4 8.94630d+01 2.77199d+00 5.19356d-01 3.04446d-01 1.94703d-01 1.34827d-01 5 1.36287d+01 1.01303d+00 1.30276d+00 1.91215d+00 3.09549d+00 5.50777d+00 6 8.79277d-01 2.83071d-01 4.37652d+00 2.18910d+01 1.23348d+02 7.77025d+02 P- 1 5.45523d+02 1.82003d+01 7.29871d-02 6.59751d-03 7.10855d-04 8.90277d-05 2 1.20890d+02 6.59942d+00 2.18792d-01 5.57158d-02 1.57850d-02 4.92709d-03 3 2.79086d+01 2.66028d+00 5.30202d-01 3.19929d-01 2.12082d-01 1.53355d-01 4 3.70910d+00 8.92139d-01 1.46594d+00 2.44473d+00 4.54604d+00 9.37063d+00 P+ 1 3.43733d+02 1.58763d+01 8.01113d-02 7.81451d-03 9.00875d-04 1.20100d-04 2 7.74126d+01 6.01104d+00 2.32086d-01 6.24965d-02 1.86982d-02 6.15473d-03 3 1.81016d+01 2.46891d+00 5.59439d-01 3.56024d-01 2.48986d-01 1.90022d-01 4 2.35883d+00 8.22168d-01 1.57400d+00 2.82553d+00 5.68377d+00 1.27680d+01 D- 1 4.32359d+01 5.87698d+00 2.05222d-01 4.95314d-02 1.38028d-02 4.37919d-03 2 9.11937d+00 2.24022d+00 5.92412d-01 4.07647d-01 3.15518d-01 2.73016d-01 D+ 1 4.06807d+01 5.73228d+00 2.09364d-01 5.14184d-02 1.45586d-02 4.68886d-03 2 8.55759d+00 2.19009d+00 6.03421d-01 4.22804d-01 3.33317d-01 2.93892d-01 F- 1 3.54217d+00 1.64012d+00 8.04146d-01 8.54608d-01 1.19365d+00 2.15078d+00 F+ 1 3.43753d+00 1.61431d+00 8.20313d-01 8.94545d-01 1.29048d+00 2.41504d+00 ========================================================================================= Erbium [Xe]6s(2)5d(0)4f(12) Nuclear Charge = 68.0000000000 Atomic Mass = 166.0000000000 Nuclear Radius = 1.259955d-04 Speed of Light = 137.0359895000 S+ P- P+ D- D+ F- F+ Number of Closed Shells 6 4 4 2 2 0 0 Open Shells 0 0 0 0 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.30769231 0.0 0.0 0.0 0.0 0.0 6.0 6.0 2 0.52747253 0.0 0.0 0.0 0.0 0.0 5.0 7.0 3 0.16483516 0.0 0.0 0.0 0.0 0.0 4.0 8.0 * Energies Total Energy = -1.309226412595047d+04 Mass Energy = -1.309001775160169d+04 Kinetic Energy = 2.753531746629805d+04 Potential Energy = -2.753756384064684d+04 Correction to Virial = 2.243692290688770d+00 Virials -/ = 1.000081581567074d+00 -(CORR )/ = -8.148416278239558d-05 -[+(CORR )]/ = 1.000000097404292d+00 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 4.4722526274d+07 1.0000000000d+00 1.0000000000d+00 2 1.0174295053d+07 1.0000000000d+00 1.0000000000d+00 3 3.0726452226d+06 1.0000000000d+00 1.0000000000d+00 4 1.0212519562d+06 1.0000000000d+00 1.0000000000d+00 5 3.6715330999d+05 1.0000000000d+00 1.0000000000d+00 6 1.3965251353d+05 1.0000000000d+00 1.0000000000d+00 7 5.5879975359d+04 1.0000000000d+00 1.0000000000d+00 8 2.3355135054d+04 1.0000000000d+00 1.0000000000d+00 9 1.0161641404d+04 1.0000000000d+00 1.0000000000d+00 10 4.5863559182d+03 1.0000000000d+00 1.0000000000d+00 11 2.1389118844d+03 1.0000000000d+00 1.0000000000d+00 12 1.0260414701d+03 1.0000000000d+00 1.0000000000d+00 13 5.0237985218d+02 1.0000000000d+00 1.0000000000d+00 14 2.4195725695d+02 1.0000000000d+00 1.0000000000d+00 15 1.2420338626d+02 1.0000000000d+00 1.0000000000d+00 16 6.4230410431d+01 1.0000000000d+00 1.0000000000d+00 17 3.1125703082d+01 1.0000000000d+00 1.0000000000d+00 18 1.6880547190d+01 1.0000000000d+00 1.0000000000d+00 19 8.5559416037d+00 1.0000000000d+00 1.0000000000d+00 20 4.4765398754d+00 1.0000000000d+00 1.0000000000d+00 21 2.2815686455d+00 1.0000000000d+00 1.0000000000d+00 22 8.4201987297d-01 1.0000000000d+00 1.0000000000d+00 23 3.6119888895d-01 1.0000000000d+00 1.0000000000d+00 24 6.2118264059d-02 1.0000000000d+00 1.0000000000d+00 25 2.5141512141d-02 1.0000000000d+00 1.0000000000d+00 P- 1 7.5370127708d+06 1.0000000000d+00 1.0000000000d+00 2 1.1747632073d+06 1.0000000000d+00 1.0000000000d+00 3 2.4934563380d+05 1.0000000000d+00 1.0000000000d+00 4 6.3734953893d+04 1.0000000000d+00 1.0000000000d+00 5 1.8790633557d+04 1.0000000000d+00 1.0000000000d+00 6 6.2516910088d+03 1.0000000000d+00 1.0000000000d+00 7 2.3110378790d+03 1.0000000000d+00 1.0000000000d+00 8 9.3430696952d+02 1.0000000000d+00 1.0000000000d+00 9 4.0576857517d+02 1.0000000000d+00 1.0000000000d+00 10 1.8592107290d+02 1.0000000000d+00 1.0000000000d+00 11 8.8489673863d+01 1.0000000000d+00 1.0000000000d+00 12 4.1425811172d+01 1.0000000000d+00 1.0000000000d+00 13 2.0238828661d+01 1.0000000000d+00 1.0000000000d+00 14 9.2648800897d+00 1.0000000000d+00 1.0000000000d+00 15 4.3870926928d+00 1.0000000000d+00 1.0000000000d+00 16 1.9320081696d+00 1.0000000000d+00 1.0000000000d+00 17 7.7739711334d-01 1.0000000000d+00 1.0000000000d+00 18 2.9209869294d-01 1.0000000000d+00 1.0000000000d+00 P+ 1 2.4921297862d+05 1.0000000000d+00 1.0000000000d+00 2 5.2882560174d+04 1.0000000000d+00 1.0000000000d+00 3 1.5848824301d+04 1.0000000000d+00 1.0000000000d+00 4 5.6984363027d+03 1.0000000000d+00 1.0000000000d+00 5 2.3063423283d+03 1.0000000000d+00 1.0000000000d+00 6 1.0159057679d+03 1.0000000000d+00 1.0000000000d+00 7 4.7666593073d+02 1.0000000000d+00 1.0000000000d+00 8 2.3436499004d+02 1.0000000000d+00 1.0000000000d+00 9 1.1943873112d+02 1.0000000000d+00 1.0000000000d+00 10 6.2120027102d+01 1.0000000000d+00 1.0000000000d+00 11 3.2347292881d+01 1.0000000000d+00 1.0000000000d+00 12 1.7209829175d+01 1.0000000000d+00 1.0000000000d+00 13 8.9319683344d+00 1.0000000000d+00 1.0000000000d+00 14 4.5664338948d+00 1.0000000000d+00 1.0000000000d+00 15 2.2814319122d+00 1.0000000000d+00 1.0000000000d+00 16 9.8528406690d-01 1.0000000000d+00 1.0000000000d+00 17 4.3051257107d-01 1.0000000000d+00 1.0000000000d+00 18 1.7356460780d-01 1.0000000000d+00 1.0000000000d+00 D- 1 9.4365395543d+03 1.0000000000d+00 1.0000000000d+00 2 2.3815328573d+03 1.0000000000d+00 1.0000000000d+00 3 8.3133313219d+02 1.0000000000d+00 1.0000000000d+00 4 3.4358317052d+02 1.0000000000d+00 1.0000000000d+00 5 1.5668344563d+02 1.0000000000d+00 1.0000000000d+00 6 7.6268988927d+01 1.0000000000d+00 1.0000000000d+00 7 3.8481691940d+01 1.0000000000d+00 1.0000000000d+00 8 1.9893996622d+01 1.0000000000d+00 1.0000000000d+00 9 1.0211825680d+01 1.0000000000d+00 1.0000000000d+00 10 5.1009182963d+00 1.0000000000d+00 1.0000000000d+00 11 2.4499917244d+00 1.0000000000d+00 1.0000000000d+00 12 1.0488757668d+00 1.0000000000d+00 1.0000000000d+00 D+ 1 5.3358242552d+03 1.0000000000d+00 1.0000000000d+00 2 1.5721884903d+03 1.0000000000d+00 1.0000000000d+00 3 6.0361076550d+02 1.0000000000d+00 1.0000000000d+00 4 2.6514798605d+02 1.0000000000d+00 1.0000000000d+00 5 1.2622271142d+02 1.0000000000d+00 1.0000000000d+00 6 6.3249905770d+01 1.0000000000d+00 1.0000000000d+00 7 3.2635429216d+01 1.0000000000d+00 1.0000000000d+00 8 1.7140772983d+01 1.0000000000d+00 1.0000000000d+00 9 8.9067056785d+00 1.0000000000d+00 1.0000000000d+00 10 4.4980578209d+00 1.0000000000d+00 1.0000000000d+00 11 2.1798144281d+00 1.0000000000d+00 1.0000000000d+00 12 9.3640852600d-01 1.0000000000d+00 1.0000000000d+00 F- 1 3.7165747904d+02 1.0000000000d+00 1.0000000000d+00 2 1.2558077496d+02 1.0000000000d+00 1.0000000000d+00 3 5.3033601967d+01 1.0000000000d+00 1.0000000000d+00 4 2.4432626450d+01 1.0000000000d+00 1.0000000000d+00 5 1.1873913858d+01 1.0000000000d+00 1.0000000000d+00 6 5.8220965257d+00 1.0000000000d+00 1.0000000000d+00 7 2.8057491273d+00 1.0000000000d+00 1.0000000000d+00 8 1.2984906248d+00 1.0000000000d+00 1.0000000000d+00 9 5.6041923403d-01 1.0000000000d+00 1.0000000000d+00 10 2.1367868590d-01 1.0000000000d+00 1.0000000000d+00 F+ 1 3.3735466404d+02 1.0000000000d+00 1.0000000000d+00 2 1.1639587051d+02 1.0000000000d+00 1.0000000000d+00 3 4.9592950469d+01 1.0000000000d+00 1.0000000000d+00 4 2.2977778050d+01 1.0000000000d+00 1.0000000000d+00 5 1.1198045653d+01 1.0000000000d+00 1.0000000000d+00 6 5.4880494450d+00 1.0000000000d+00 1.0000000000d+00 7 2.6398224939d+00 1.0000000000d+00 1.0000000000d+00 8 1.2162522418d+00 1.0000000000d+00 1.0000000000d+00 9 5.2184437619d-01 1.0000000000d+00 1.0000000000d+00 10 1.9756978879d-01 1.0000000000d+00 1.0000000000d+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ -2.1252548d+03 -3.6161431d+02 -8.3013973d+01 -1.7344096d+01 -2.3184811d+00 -1.9189833d-01 ------------ ------------ ------------ ------------ ------------ ------------ *** Large Component *** 1 1.4723429d-04 -5.4446019d-05 2.5528382d-05 1.2347862d-05 -4.7397410d-06 -1.1576650d-06 2 3.5500404d-04 -1.3181142d-04 6.1849517d-05 2.9919550d-05 -1.1481571d-05 -2.8040346d-06 3 8.0693005d-04 -3.0097464d-04 1.4129796d-04 6.8367132d-05 -2.6249443d-05 -6.4118222d-06 4 1.7469883d-03 -6.5637767d-04 3.0858333d-04 1.4933637d-04 -5.7299832d-05 -1.3992782d-05 5 3.7968805d-03 -1.4389384d-03 6.7711109d-04 3.2781747d-04 -1.2591972d-04 -3.0761762d-05 6 8.2527606d-03 -3.1637479d-03 1.4922290d-03 7.2263908d-04 -2.7720378d-04 -6.7685056d-05 7 1.8021911d-02 -7.0028760d-03 3.3073384d-03 1.6027431d-03 -6.1609025d-04 -1.5054204d-04 8 3.8978847d-02 -1.5449887d-02 7.3275270d-03 3.5525754d-03 -1.3622091d-03 -3.3253999d-04 9 8.1324464d-02 -3.3238851d-02 1.5821277d-02 7.6823715d-03 -2.9569145d-03 -7.2279309d-04 10 1.5634306d-01 -6.7721350d-02 3.2611123d-02 1.5863407d-02 -6.0800988d-03 -1.4837535d-03 11 2.5617269d-01 -1.2334630d-01 6.0338243d-02 2.9499743d-02 -1.1392293d-02 -2.7871548d-03 12 3.0915469d-01 -1.7937839d-01 9.1193573d-02 4.4897184d-02 -1.7190970d-02 -4.1908506d-03 13 2.1318028d-01 -1.3438919d-01 6.9501038d-02 3.4592982d-02 -1.3622276d-02 -3.3532333d-03 14 5.0959140d-02 1.7378824d-01 -1.2516568d-01 -6.7323536d-02 2.7117329d-02 6.7019325d-03 15 -1.1215590d-03 5.3487183d-01 -4.9175668d-01 -2.7841083d-01 1.0908699d-01 2.6620570d-02 16 1.5299250d-03 3.9797714d-01 -4.5034398d-01 -2.8069030d-01 1.1774639d-01 2.9264475d-02 17 -9.9499525d-04 6.7584184d-02 4.4887979d-01 3.9951858d-01 -1.8462309d-01 -4.6590756d-02 18 6.4192061d-04 -5.2288894d-03 7.7118933d-01 9.7442935d-01 -4.4844437d-01 -1.1112001d-01 19 -3.8425472d-04 2.5674048d-03 1.8828230d-01 -7.9951363d-02 4.7339710d-02 1.0125221d-02 20 2.1960988d-04 -1.3969717d-03 3.2480363d-04 -9.5581153d-01 7.4995243d-01 2.0430025d-01 21 -8.6565159d-05 4.6502555d-04 2.8997315d-03 -3.9008284d-01 3.7359136d-01 1.0245180d-01 22 2.5809701d-05 -1.3083936d-04 -6.0527395d-04 -1.6424116d-02 -8.0031082d-01 -2.6994221d-01 23 -9.3171140d-06 4.9578728d-05 1.5456060d-04 1.3107017d-03 -5.7288299d-01 -3.7480733d-01 24 2.1814003d-06 -1.1216357d-05 -4.1636659d-05 -3.4585205d-04 -1.5022317d-02 6.8441967d-01 25 -1.0115925d-06 5.2040672d-06 1.9158579d-05 1.5508454d-04 4.7685022d-03 4.8988866d-01 *** Small Component *** 26 2.1894717d-04 -8.0736544d-05 3.7832698d-05 1.8298243d-05 -7.0264661d-06 -1.7164377d-06 27 6.9997392d-04 -2.5821181d-04 1.2105725d-04 5.8544785d-05 -2.2455784d-05 -5.4832751d-06 28 1.4477354d-03 -5.3423207d-04 2.5033455d-04 1.2108465d-04 -4.6511572d-05 -1.1363298d-05 29 2.9332260d-03 -1.0836459d-03 5.0824180d-04 2.4579609d-04 -9.4244459d-05 -2.3009536d-05 30 5.5219712d-03 -2.0428277d-03 9.5750619d-04 4.6319855d-04 -1.7799138d-04 -4.3490934d-05 31 1.0056058d-02 -3.7340263d-03 1.7530209d-03 8.4792882d-04 -3.2500825d-04 -7.9339279d-05 32 1.7489252d-02 -6.5349926d-03 3.0676145d-03 1.4846178d-03 -5.7078286d-04 -1.3949025d-04 33 2.9031212d-02 -1.1004381d-02 5.1851726d-03 2.5099355d-03 -9.6170843d-04 -2.3472628d-04 34 4.5030731d-02 -1.7543271d-02 8.2909240d-03 4.0194747d-03 -1.5470137d-03 -3.7818129d-04 35 6.3050444d-02 -2.6008499d-02 1.2438083d-02 6.0405640d-03 -2.3138491d-03 -5.6458431d-04 36 7.4293880d-02 -3.4108431d-02 1.6577028d-02 8.0929075d-03 -3.1248527d-03 -7.6451941d-04 37 6.4105572d-02 -3.5588202d-02 1.7997978d-02 8.8504425d-03 -3.3876494d-03 -8.2579566d-04 38 3.1484568d-02 -1.9275870d-02 9.9781894d-03 4.9675522d-03 -1.9554111d-03 -4.8126905d-04 39 5.2727994d-03 1.6701184d-02 -1.1908857d-02 -6.3932243d-03 2.5759286d-03 6.3676193d-04 40 -8.5655878d-05 3.7734878d-02 -3.4437879d-02 -1.9469860d-02 7.6260475d-03 1.8608840d-03 41 8.2758804d-05 2.0285976d-02 -2.2861529d-02 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*** 1 1.1588565d-04 -5.7282890d-05 -2.7300175d-05 -9.4703053d-06 2 3.5358027d-04 -1.7483796d-04 -8.3325706d-05 -2.8901714d-05 3 9.4497575d-04 -4.6744702d-04 -2.2283717d-04 -7.7318728d-05 4 2.3910935d-03 -1.1856415d-03 -5.6529447d-04 -1.9601726d-04 5 6.1691419d-03 -3.0684277d-03 -1.4651292d-03 -5.0887070d-04 6 1.6939841d-02 -8.5178026d-03 -4.0715933d-03 -1.4111892d-03 7 4.8344827d-02 -2.4638904d-02 -1.1837595d-02 -4.1212222d-03 8 1.2887442d-01 -6.8086142d-02 -3.2889849d-02 -1.1409497d-02 9 2.7698008d-01 -1.5285967d-01 -7.4917463d-02 -2.6237114d-02 10 3.9269041d-01 -2.2847978d-01 -1.1268059d-01 -3.9055464d-02 11 2.7231995d-01 -5.7387038d-02 -1.2871301d-02 -4.1047133d-03 12 5.6857832d-02 4.4230556d-01 3.3015517d-01 1.2717470d-01 13 -1.0927153d-03 5.5031108d-01 4.1024883d-01 1.5023695d-01 14 1.0463091d-03 1.2979352d-01 -3.6802649d-01 -1.9042258d-01 15 -6.1473268d-04 -3.9349405d-03 -6.9749185d-01 -3.9962582d-01 16 2.3298433d-04 3.1984861d-03 -1.7927663d-01 8.4973444d-02 17 -9.0425245d-05 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-8.3157594d-05 -6.4897208d-05 -1.1910225d-02 -6.8251920d-03 34 -5.4244942d-05 3.8226610d-05 -2.0248829d-03 9.6510980d-04 35 -2.0735938d-05 -6.9479882d-06 3.9403165d-06 4.9912658d-03 36 -2.2411351d-05 2.0453606d-06 -2.4178907d-06 1.7090848d-03 2P+ 3P+ 4P+ 5P+ -3.0982301d+02 -6.7899688d+01 -1.2499180d+01 -1.1465128d+00 ------------ ------------ ------------ ------------ *** Large Component *** 1 4.8279801d-05 -2.4488010d-05 -1.1677081d-05 -3.9136674d-06 2 3.2870980d-04 -1.6715928d-04 -7.9869890d-05 -2.6853242d-05 3 1.6965700d-03 -8.6626675d-04 -4.1360629d-04 -1.3859875d-04 4 7.2355176d-03 -3.7164568d-03 -1.7800171d-03 -5.9889876d-04 5 2.6004281d-02 -1.3535055d-02 -6.4899021d-03 -2.1760600d-03 6 7.7956907d-02 -4.1599510d-02 -2.0103835d-02 -6.7784192d-03 7 1.8595638d-01 -1.0354033d-01 -5.0408134d-02 -1.6940236d-02 8 3.2320652d-01 -1.9038182d-01 -9.4407725d-02 -3.2054491d-02 9 3.4602253d-01 -1.9803811d-01 -9.6110562d-02 -3.2023257d-02 10 1.7791425d-01 5.9285305d-02 5.7084804d-02 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2.9480557d-01 10 7.8392470d-03 4.8822751d-01 11 6.7881806d-04 3.0975148d-01 12 7.6710787d-05 6.1847388d-02 *** Small Component *** 13 9.3801591d-05 -4.5345421d-05 14 5.6669909d-04 -2.7284635d-04 15 2.2730125d-03 -1.1062074d-03 16 6.6910918d-03 -3.2729526d-03 17 1.4566929d-02 -7.2891192d-03 18 2.2539230d-02 -1.1297416d-02 19 2.2821884d-02 -1.0918902d-02 20 1.2563609d-02 -2.1701247d-03 21 2.8075826d-03 9.0828737d-03 22 1.5895547d-04 1.0639135d-02 23 5.8554778d-06 4.6787885d-03 24 -2.1261927d-06 6.1012746d-04 3D+ 4D+ -5.3033068d+01 -6.8964121d+00 ------------ ------------ *** Large Component *** 1 2.4285718d-04 -1.1694533d-04 2 2.2528563d-03 -1.0844383d-03 3 1.2963243d-02 -6.3006394d-03 4 5.1989029d-02 -2.5488978d-02 5 1.4973769d-01 -7.5063713d-02 6 2.9734958d-01 -1.4830546d-01 7 3.7883156d-01 -1.7474025d-01 8 2.5129233d-01 1.4001512d-03 9 6.7253815d-02 3.3544004d-01 10 4.9993790d-03 4.7358679d-01 11 5.4519031d-04 2.7314094d-01 12 8.0855636d-05 4.9689225d-02 *** Small Component *** 13 1.4473382d-04 -6.9611348d-05 14 7.9839023d-04 -3.8368442d-04 15 2.9598710d-03 -1.4366750d-03 16 8.0220615d-03 -3.9280043d-03 17 1.6106953d-02 -8.0658247d-03 18 2.2757549d-02 -1.1340778d-02 19 2.0878833d-02 -9.6264772d-03 20 1.0051258d-02 4.7409573d-05 21 1.9394093d-03 9.6590607d-03 22 1.0263864d-04 9.6956701d-03 23 7.7030212d-06 3.8934747d-03 24 7.7502564d-07 4.6422224d-04 4F- -5.2071793d-01 ------------ *** Large Component *** 1 1.0495833d-03 2 8.9801827d-03 3 4.0634370d-02 4 1.1876528d-01 5 2.3396898d-01 6 3.1336511d-01 7 3.1226259d-01 8 2.3876458d-01 9 1.3760370d-01 10 4.5591732d-02 *** Small Component *** 11 2.0344766d-04 12 1.0721006d-03 13 3.2033933d-03 14 6.3959831d-03 15 8.8056290d-03 16 8.2683672d-03 17 5.7222503d-03 18 2.9772989d-03 19 1.1273294d-03 20 2.3063948d-04 4F+ -4.7438313d-01 ------------ *** Large Component *** 1 1.1324476d-03 2 9.7409450d-03 3 4.3297037d-02 4 1.2415530d-01 5 2.3785633d-01 6 3.1349847d-01 7 3.0922982d-01 8 2.3542008d-01 9 1.3659488d-01 10 4.6168240d-02 *** Small Component *** 11 2.2122020d-04 12 1.1379777d-03 13 3.3220428d-03 14 6.5019986d-03 15 8.7064252d-03 16 8.0367867d-03 17 5.4990795d-03 18 2.8418352d-03 19 1.0800949d-03 20 2.2462630d-04 * Radial Moments Sym Orb S+ 1 1.39726d+04 7.75412d+01 2.03676d-02 5.67810d-04 2.01150d-05 8.65913d-07 2 1.81940d+03 1.86663d+01 8.58247d-02 8.76399d-03 1.02004d-03 1.33731d-04 3 4.00626d+02 6.84800d+00 2.24217d-01 5.76045d-02 1.62901d-02 5.02564d-03 4 9.48871d+01 2.83562d+00 5.08726d-01 2.92160d-01 1.83062d-01 1.24203d-01 5 1.43691d+01 1.03249d+00 1.27916d+00 1.84417d+00 2.93381d+00 5.13264d+00 6 9.11097d-01 2.86399d-01 4.32713d+00 2.14144d+01 1.19466d+02 7.45545d+02 P- 1 5.73830d+02 1.85963d+01 7.15538d-02 6.34485d-03 6.70803d-04 8.24467d-05 2 1.27799d+02 6.75019d+00 2.14328d-01 5.34771d-02 1.48444d-02 4.53950d-03 3 2.96093d+01 2.72329d+00 5.18860d-01 3.06452d-01 1.98857d-01 1.40762d-01 4 3.90018d+00 9.09064d-01 1.43953d+00 2.35851d+00 4.31085d+00 8.73779d+00 P+ 1 3.55459d+02 1.61435d+01 7.87883d-02 7.55841d-03 8.56902d-04 1.12336d-04 2 8.04672d+01 6.12768d+00 2.27794d-01 6.02123d-02 1.76819d-02 5.71201d-03 3 1.88771d+01 2.52001d+00 5.48540d-01 3.42352d-01 2.34826d-01 1.75790d-01 4 2.43318d+00 8.34738d-01 1.55055d+00 2.74369d+00 5.44460d+00 1.20750d+01 D- 1 4.49904d+01 5.99493d+00 2.01159d-01 4.75825d-02 1.29936d-02 4.03943d-03 2 9.53976d+00 2.29095d+00 5.79603d-01 3.90306d-01 2.95681d-01 2.50462d-01 D+ 1 4.22468d+01 5.84259d+00 2.05349d-01 4.94533d-02 1.37279d-02 4.33428d-03 2 8.93136d+00 2.23781d+00 5.90768d-01 4.05361d-01 3.13002d-01 2.70376d-01 F- 1 3.74012d+00 1.68575d+00 7.82516d-01 8.10120d-01 1.10431d+00 1.94607d+00 F+ 1 3.62319d+00 1.65754d+00 7.99449d-01 8.51179d-01 1.20228d+00 2.20985d+00 ========================================================================================= Thulium [Xe]6s(2)5d(0)4f(13) Nuclear Charge = 69.0000000000 Atomic Mass = 169.0000000000 Nuclear Radius = 1.266667D-04 Speed of Light = 137.0359895000 S+ P- P+ D- D+ F- F+ Number of Closed Shells 6 4 4 2 2 0 0 Open Shells 0 0 0 0 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.57142857 0.0 0.0 0.0 0.0 0.0 6.0 7.0 2 0.42857143 0.0 0.0 0.0 0.0 0.0 5.0 8.0 * Energies Total Energy = -1.357430103058361D+04 Mass Energy = -1.357180544783764D+04 Kinetic Energy = 2.859643337174134D+04 Potential Energy = -2.859892895448731D+04 Correction to Virial = 2.492591642300658D+00 Virials -/ = 1.000087269021054D+00 -(CORR )/ = -8.716442396497629D-05 -[+(CORR )]/ = 1.000000104597089D+00 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 4.4421745731D+07 1.0000000000D+00 1.0000000000D+00 2 1.0122113150D+07 1.0000000000D+00 1.0000000000D+00 3 3.0666692567D+06 1.0000000000D+00 1.0000000000D+00 4 1.0249461975D+06 1.0000000000D+00 1.0000000000D+00 5 3.7068049572D+05 1.0000000000D+00 1.0000000000D+00 6 1.4140161532D+05 1.0000000000D+00 1.0000000000D+00 7 5.6640056448D+04 1.0000000000D+00 1.0000000000D+00 8 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======================================================================================= Ytterbium [Xe]6s(2)5d(0)4f(14) Nuclear Charge = 70.0000000000 Atomic Mass = 174.0000000000 Nuclear Radius = 1.277680d-04 Speed of Light = 137.0359895000 S+ P- P+ D- D+ F- F+ Number of Closed Shells 6 4 4 2 2 1 1 Open Shells 0 0 0 0 0 0 0 * Energies Total Energy = -1.406765928322883d+04 Mass Energy = -1.406487229725081d+04 Kinetic Energy = 2.968598229296099d+04 Potential Energy = -2.968876927893900d+04 Correction to Virial = 2.783682113488186d+00 Virials -/ = 1.000093882221936d+00 -(CORR )/ = -9.377092817805261d-05 -[+(CORR )]/ = 1.000000111293758d+00 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 4.3788140304d+07 1.0000000000d+00 1.0000000000d+00 2 1.0019390512d+07 1.0000000000d+00 1.0000000000d+00 3 3.0569199462d+06 1.0000000000d+00 1.0000000000d+00 4 1.0282359403d+06 1.0000000000d+00 1.0000000000d+00 5 3.7410937310d+05 1.0000000000d+00 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-1.4262018d-03 49 5.2946875d-09 -2.6665381d-08 -4.7598931d-08 -4.2598915d-07 -2.3653578d-05 1.0923426d-03 50 -1.9303930d-09 9.7949641d-09 9.4654551d-09 1.1842762d-07 4.7635971d-06 5.0374531d-04 2P- 3P- 4P- 5P- -3.7005359d+02 -8.1421207d+01 -1.5274230d+01 -1.4184799d+00 ------------ ------------ ------------ ------------ *** Large Component *** 1 1.2230341d-04 -6.0783407d-05 -2.9095347d-05 -1.0017390d-05 2 3.7183363d-04 -1.8486121d-04 -8.8489489d-05 -3.0462806d-05 3 9.8366641d-04 -4.8921744d-04 -2.3423182d-04 -8.0662281d-05 4 2.4580491d-03 -1.2253136d-03 -5.8678570d-04 -2.0194857d-04 5 6.2253769d-03 -3.1124682d-03 -1.4924818d-03 -5.1446050d-04 6 1.6739099d-02 -8.4584200d-03 -4.0611503d-03 -1.3970528d-03 7 4.6969058d-02 -2.4044483d-02 -1.1598962d-02 -4.0077055d-03 8 1.2464862d-01 -6.6084928d-02 -3.2060193d-02 -1.1037569d-02 9 2.7044184d-01 -1.4956874d-01 -7.3560819d-02 -2.5566149d-02 10 3.9202955d-01 -2.2890839d-01 -1.1345845d-01 -3.9036257d-02 11 2.8181544d-01 -6.9342043d-02 -1.9569439d-02 -6.4541617d-03 12 6.1729067d-02 4.3184056d-01 3.2450523d-01 1.2415692d-01 13 -1.2763970d-03 5.5868109d-01 4.1998801d-01 1.5286439d-01 14 1.2488128d-03 1.3581940d-01 -3.5539542d-01 -1.8283444d-01 15 -7.1740482d-04 -3.8428810d-03 -7.0102957d-01 -3.9813178d-01 16 2.7600110d-04 3.2897752d-03 -1.8688552d-01 7.5095272d-02 17 -1.0452826d-04 -1.0534433d-03 -7.8550007d-04 6.9025932d-01 18 2.9496926d-05 2.9339805d-04 -1.2270949d-03 3.9675560d-01 *** Small Component *** 19 3.7903289d-05 -1.8840018d-05 -9.0220567d-06 -3.1090494d-06 20 1.2947760d-04 -6.4561845d-05 -3.0906817d-05 -1.0627038d-05 21 3.6737635d-04 -1.8306868d-04 -8.7755224d-05 -3.0273653d-05 22 9.9061545d-04 -4.9688676d-04 -2.3809714d-04 -8.1822143d-05 23 2.5952536d-03 -1.3026092d-03 -6.2558903d-04 -2.1600767d-04 24 6.4690215d-03 -3.2853302d-03 -1.5783983d-03 -5.4251476d-04 25 1.4743637d-02 -7.5635432d-03 -3.6512826d-03 -1.2625222d-03 26 2.8857163d-02 -1.5332632d-02 -7.4406639d-03 -2.5609604d-03 27 4.4167271d-02 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1.3591798d-03 -6.9390006d-04 -3.3200045d-04 -1.0990280d-04 22 3.9237082d-03 -2.0140915d-03 -9.6685577d-04 -3.2155105d-04 23 9.6471794d-03 -5.0179088d-03 -2.4112485d-03 -7.9890650d-04 24 2.0032125d-02 -1.0685508d-02 -5.1762305d-03 -1.7248719d-03 25 3.3540328d-02 -1.8677732d-02 -9.1170703d-03 -3.0281497d-03 26 4.1503698d-02 -2.4468776d-02 -1.2169099d-02 -4.0835261d-03 27 3.1991474d-02 -1.8307721d-02 -8.9111994d-03 -2.9352678d-03 28 1.1866285d-02 4.0469081d-03 3.9057445d-03 1.3917894d-03 29 1.3747994d-03 2.2959102d-02 1.7537497d-02 6.4616561d-03 30 2.5934508d-05 1.6053029d-02 1.2000958d-02 4.1510022d-03 31 -2.7915153d-06 3.0801938d-03 -7.3881582d-03 -3.5596594d-03 32 -5.8814663d-07 9.5627454d-05 -1.1592090d-02 -6.1977331d-03 33 -3.9041325d-07 1.6872835d-05 -3.7056321d-03 -1.2861673d-03 34 7.7420896d-08 -2.3614715d-06 -2.0797939d-04 3.7364442d-03 35 -1.7320457d-08 6.4860209d-07 2.9112298d-06 3.1432819d-03 36 1.9922428d-09 -1.0059951d-07 -6.1855562d-07 5.9000269d-04 3D- 4D- -5.9191259d+01 -7.7772957d+00 ------------ ------------ *** Large Component *** 1 2.4758439d-04 -1.2021373d-04 2 1.7057284d-03 -8.2785880d-04 3 9.4215971d-03 -4.6178466d-03 4 3.9776561d-02 -1.9610395d-02 5 1.2413482d-01 -6.2586404d-02 6 2.7183537d-01 -1.3729459d-01 7 3.8418049d-01 -1.8470709d-01 8 2.9107692d-01 -4.7014162d-02 9 9.0266999d-02 3.0002870d-01 10 7.7583284d-03 4.8741660d-01 11 7.2086462d-04 3.0570360d-01 12 9.7290011d-05 6.0420476d-02 *** Small Component *** 13 9.7918360d-05 -4.7685536d-05 14 5.8660009d-04 -2.8462180d-04 15 2.3520165d-03 -1.1533097d-03 16 6.9348743d-03 -3.4189341d-03 17 1.5125674d-02 -7.6273722d-03 18 2.3455129d-02 -1.1852006d-02 19 2.3707912d-02 -1.1408780d-02 20 1.2945452d-02 -2.1005255d-03 21 2.8644181d-03 9.5932116d-03 22 1.6218698d-04 1.1025333d-02 23 6.3567927d-06 4.7914948d-03 24 -2.2233695d-06 6.1738712d-04 3D+ 4D+ -5.7389966d+01 -7.4214144d+00 ------------ ------------ *** Large Component *** 1 2.6550604d-04 -1.2868706d-04 2 2.4570355d-03 -1.1922076d-03 3 1.4027354d-02 -6.8669876d-03 4 5.5681891d-02 -2.7539580d-02 5 1.5782755d-01 -7.9744912d-02 6 3.0603169d-01 -1.5368689d-01 7 3.7685849d-01 -1.7198586d-01 8 2.3817458d-01 2.0724500d-02 9 6.0222321d-02 3.5061892d-01 10 4.4055421d-03 4.6667215d-01 11 5.4242678d-04 2.5869005d-01 12 9.8256762d-05 4.5201930d-02 *** Small Component *** 13 1.5976042d-04 -7.7324885d-05 14 8.8097149d-04 -4.2673074d-04 15 3.2451172d-03 -1.5862968d-03 16 8.7137313d-03 -4.3038186d-03 17 1.7236199d-02 -8.6988867d-03 18 2.3809407d-02 -1.1946062d-02 19 2.1155983d-02 -9.6510199d-03 20 9.7183478d-03 8.3494973d-04 21 1.7742059d-03 1.0313897d-02 22 9.2555205d-05 9.7740135d-03 23 7.8446063d-06 3.7746934d-03 24 9.5824288d-07 4.3159450d-04 4F- -5.3835906d-01 ------------ *** Large Component *** 1 1.0328424d-03 2 8.9055907d-03 3 4.0841103d-02 4 1.1995223d-01 5 2.3594035d-01 6 3.1459315d-01 7 3.1162102d-01 8 2.3702474d-01 9 1.3631557d-01 10 4.5875776d-02 *** Small Component *** 11 2.0853056d-04 12 1.1119319d-03 13 3.3701486d-03 14 6.7664674d-03 15 9.3072715d-03 16 8.7025789d-03 17 5.9831558d-03 18 3.0914415d-03 19 1.1652325d-03 20 2.4132510d-04 4F+ -4.7954903d-01 ------------ *** Large Component *** 1 1.1590751d-03 2 1.0050685d-02 3 4.4852589d-02 4 1.2819753d-01 5 2.4260214d-01 6 3.1511791d-01 7 3.0676962d-01 8 2.3116793d-01 9 1.3387324d-01 10 4.5931025d-02 *** Small Component *** 11 2.3458709d-04 12 1.2173111d-03 13 3.5677476d-03 14 6.9646497d-03 15 9.2141370d-03 16 8.3806660d-03 17 5.6540365d-03 18 2.8868736d-03 19 1.0922647d-03 20 2.2957892d-04 * Radial Moments Sym Orb S+ 1 1.52589d+04 8.06129d+01 1.96595d-02 5.29857d-04 1.81629d-05 7.56892d-07 2 2.01588d+03 1.94812d+01 8.26861d-02 8.14175d-03 9.13957d-04 1.15576d-04 3 4.47413d+02 7.15565d+00 2.15666d-01 5.33129d-02 1.45056d-02 4.30514d-03 4 1.06612d+02 2.96451d+00 4.88591d-01 2.69581d-01 1.62300d-01 1.05811d-01 5 1.59648d+01 1.07180d+00 1.23419d+00 1.71800d+00 2.64122d+00 4.47005d+00 6 9.78984d-01 2.93086d-01 4.23150d+00 2.05060d+01 1.12172d+02 6.87148d+02 P- 1 6.34981d+02 1.94083d+01 6.88040d-02 5.87423d-03 5.98312d-04 7.08680d-05 2 1.42778d+02 7.05752d+00 2.05833d-01 4.93456d-02 1.31603d-02 3.86629d-03 3 3.32972d+01 2.85093d+00 4.97426d-01 2.81774d-01 1.75386d-01 1.19098d-01 4 4.31216d+00 9.43245d-01 1.38914d+00 2.19824d+00 3.88443d+00 7.61768d+00 P+ 1 3.79616d+02 1.66800d+01 7.62617d-02 7.08126d-03 7.76981d-04 9.85691d-05 2 8.67884d+01 6.36187d+00 2.19652d-01 5.59970d-02 1.58575d-02 4.93888d-03 3 2.04790d+01 2.62208d+00 5.28012d-01 3.17327d-01 2.09634d-01 1.51173d-01 4 2.58415d+00 8.59595d-01 1.50624d+00 2.59235d+00 5.01135d+00 1.08436d+01 D- 1 4.86205d+01 6.23158d+00 1.93484d-01 4.40098d-02 1.15542d-02 3.45291d-03 2 1.04093d+01 2.39222d+00 5.55645d-01 3.58883d-01 2.60847d-01 2.12066d-01 D+ 1 4.54679d+01 6.06315d+00 1.97771d-01 4.58508d-02 1.22490d-02 3.72118d-03 2 9.69894d+00 2.33271d+00 5.67134d-01 3.73760d-01 2.77297d-01 2.30257d-01 F- 1 4.14546d+00 1.77534d+00 7.43549d-01 7.33305d-01 9.56219d-01 1.61952d+00 F+ 1 4.00053d+00 1.74180d+00 7.62174d-01 7.77000d-01 1.05758d+00 1.88593d+00