NORB, SHIFT 21 0.000000000000000E+000 1 Cm NOMBRE D ITERATIONS 1 PRECISIO N SUR LES ENERGIES 5.00E-06 FONCTIONS D ONDE 1.00E-05 POTENTIEL 1.00E-05 L INTEGRATION EST FAITE EN 781 POINTS LE PREMIER EST EGAL A 0.0001/96 ET LE PAS A 0.0129 DANS LE SOUS PROGRAMME RESLD LA PRECISION RELATIVE A OBTENIR SUR L ENERGIE EST 1.00E-07 ET LE NOMBRE D ESSAIS 30 IDEP= 1 ICUT= 1 IPRAT= 0 ORBITALE OCCUPATION ENERGIE DE DEPART 1S 2.00 -2.3040000E+03 2S 2.00 -5.7600000E+02 2P* 2.00 -5.7600000E+02 2P 4.00 -5.7600000E+02 3S 2.00 -2.5600000E+02 3P* 2.00 -2.5600000E+02 3P 4.00 -2.5600000E+02 3D* 4.00 -2.5600000E+02 3D 6.00 -2.5600000E+02 4S 2.00 -1.4400000E+02 4P* 2.00 -1.4400000E+02 4P 4.00 -1.4400000E+02 4D* 4.00 -1.4400000E+02 4D 6.00 -1.4400000E+02 5S 2.00 -9.2160000E+01 5P* 2.00 -9.2160000E+01 5P 4.00 -9.2160000E+01 4F* 6.00 -1.4400000E+02 4F 8.00 -1.4400000E+02 5D* 4.00 -9.2160000E+01 5D 6.00 -9.2160000E+01 0 LE PROCEDE DE PRATT EST UTILISE 1 Cm POTENTIEL DE DEPART -.960E+06 -.947E+06 -.935E+06 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-.227E+00 -.224E+00 -.221E+00 -.218E+00 -.215E+00 -.212E+00 -.210E+00 -.207E+00 -.204E+00 -.202E+00 -.199E+00 -.197E+00 -.194E+00 -.192E+00 -.189E+00 -.187E+00 -.184E+00 -.182E+00 1 Cm ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN eigenwert von 1 Zustand -4727.03352803035 eigenwert von 2 Zustand -896.995910526688 eigenwert von 3 Zustand -865.709450675702 eigenwert von 4 Zustand -691.348713029722 eigenwert von 5 Zustand -229.222429513279 eigenwert von 6 Zustand -215.073775226770 eigenwert von 7 Zustand -174.442556805693 eigenwert von 8 Zustand -152.570059327835 eigenwert von 9 Zustand -144.542512085443 eigenwert von 10 Zustand -59.5771733041547 eigenwert von 11 Zustand -53.1365042596538 eigenwert von 12 Zustand -42.3152076157998 eigenwert von 13 Zustand -32.2275699368351 eigenwert von 14 Zustand -30.2696386358944 eigenwert von 15 Zustand -13.1809331858395 eigenwert von 16 Zustand -10.6034268436855 eigenwert von 17 Zustand -7.90659157823172 eigenwert von 18 Zustand -16.9891885939229 eigenwert von 19 Zustand -16.4604994202048 eigenwert von 20 Zustand -4.15466568702731 eigenwert von 21 Zustand -3.75134288090046 1 1.16E+01 1.167106E+00 -4.641743E+00 -1.625599E+01 1.05E+00 -1.00E+00 0.000000E+00 1.021148E+00 NOMBRE D ITERATIONS SUPERIEUR A 1 1 Cm RADII AND CHARGE DENS. 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0.23533187D+01 0.15297285D-03 0.23960532D+01 0.15495612D-03 0.24395516D+01 0.15696510D-03 0.24838269D+01 0.15900013D-03 0.25288927D+01 0.16106154D-03 0.25747628D+01 0.16314968D-03 0.26214509D+01 0.16526489D-03 0.26689714D+01 0.16740752D-03 0.27173385D+01 0.16957794D-03 0.27665670D+01 0.17177649D-03 0.28166715D+01 0.17400355D-03 0.28676674D+01 0.17625947D-03 0.29195698D+01 0.17854465D-03 0.29723944D+01 0.18085946D-03 0.30261570D+01 0.18320427D-03 0.30808738D+01 0.18557949D-03 0.31365610D+01 0.18798550D-03 0.31932353D+01 0.19042270D-03 0.32509137D+01 0.19289150D-03 0.33096131D+01 0.19539231D-03 0.33693512D+01 0.19792554D-03 0.34301455D+01 0.20049161D-03 0.34920141D+01 0.20309096D-03 0.35549752D+01 0.20572400D-03 0.36190474D+01 0.20839118D-03 0.36842496D+01 0.21109294D-03 0.37506008D+01 0.21382973D-03 0.38181206D+01 0.21660200D-03 0.38868286D+01 0.21941021D-03 0.39567450D+01 0.22225483D-03 0.40278901D+01 0.22513633D-03 0.41002846D+01 0.22805519D-03 0.41739494D+01 0.23101189D-03 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-8.9699591E+02 2.0569635E-05 3.3793923E-03 5.2813994E-02 3.4016234E+01 2P* -8.6570945E+02 1.1632067E-05 2.3081828E-03 4.2530529E-02 3.3857154E+01 2P -6.9134871E+02 2.3689104E-05 3.4691695E-03 5.3335465E-02 2.3943515E+01 4.1290279E+04 3S -2.2922243E+02 7.3092457E-04 2.1906932E-02 1.3781698E-01 1.2297260E+01 3P* -2.1507378E+02 6.1595077E-04 1.9607451E-02 1.2919664E-01 1.2174629E+01 3P -1.7444256E+02 1.0327770E-03 2.5680897E-02 1.4856732E-01 9.5462256E+00 1.0435428E+04 3D* -1.5257006E+02 6.4617417E-04 1.9161433E-02 1.2777192E-01 9.4501257E+00 1.8652193E+03 3D -1.4454251E+02 7.4699667E-04 2.0762541E-02 1.3341205E-01 8.9457636E+00 1.3984732E+03 4S -5.9577173E+01 1.4514441E-02 1.0067409E-01 2.9838208E-01 5.2717862E+00 4P* -5.3136504E+01 1.4640837E-02 9.9955360E-02 2.9610201E-01 5.1522120E+00 4P -4.2315208E+01 2.3265523E-02 1.2648671E-01 3.3368312E-01 4.2510615E+00 2.8198425E+03 4D* -3.2227570E+01 2.3792434E-02 1.2445960E-01 3.2867843E-01 4.0751545E+00 4.7739949E+02 4D -3.0269639E+01 2.6954707E-02 1.3268937E-01 3.3967360E-01 3.8977984E+00 3.4779507E+02 5S -1.3180933E+01 2.4748899E-01 4.2073633E-01 6.1338294E-01 2.3691683E+00 5P* -1.0603427E+01 2.9152673E-01 4.5277255E-01 6.3491182E-01 2.2545446E+00 5P -7.9065916E+00 4.6713292E-01 5.7269746E-01 7.1432745E-01 1.9156671E+00 6.9988506E+02 4F* -1.6989189E+01 2.6669404E-02 1.2319350E-01 3.2499076E-01 3.6471273E+00 8.8194786E+01 4F -1.6460499E+01 2.8308955E-02 1.2711189E-01 3.3031725E-01 3.5805347E+00 8.2062711E+01 5D* -4.1546657E+00 7.4789112E-01 7.0573673E-01 7.8843828E-01 1.6976019E+00 1.0024698E+02 5D -3.7513429E+00 8.5954704E-01 7.5566524E-01 8.1582711E-01 1.6290057E+00 7.1871613E+01 0 ET=-3.0125747E+04 EC= 4.0408504E+04 EE= 1.0418947E+04 EX=-4.7738294E+02 EN=-8.0475815E+04 1 Cm 0 INTEGRALES DE RECOUVREMENT 2S 1S 0.0000000 3S 1S 0.0000000 3S 2S 0.0000000 3P* 2P* 0.0000000 3P 2P 0.0000000 4S 1S 0.0000000 4S 2S 0.0000000 4S 3S 0.0000000 4P* 2P* 0.0000000 4P* 3P* 0.0000000 4P 2P 0.0000000 4P 3P 0.0000000 4D* 3D* 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PN-1 PN eigenwert von 1 Zustand -18.1987829955771 1 7.14E+00 1.872883E-01 -2.890885E+01 -3.605321E+01 1.37E-01 -1.00E+00 0.000000E+00 1.013857E+00 NOMBRE D ITERATIONS SUPERIEUR A 1 1 O RADII AND CHARGE DENS. 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0.14844609D-09 0.23882981D+01 0.10312074D-09 0.24188917D+01 0.71301105D-10 0.24498772D+01 0.49067463D-10 0.24812596D+01 0.33605616D-10 0.25130440D+01 0.22904696D-10 0.25452356D+01 0.15534772D-10 0.25778395D+01 0.10483974D-10 0.26108611D+01 0.70398038D-11 0.26443056D+01 0.47030714D-11 0.26781786D+01 0.31258051D-11 0.27124855D+01 0.20666874D-11 0.27472319D+01 0.13592342D-11 0.27824234D+01 0.88919284D-12 0.28180656D+01 0.57857247D-12 0.28541644D+01 0.37442260D-12 0.28907257D+01 0.24098960D-12 0.29277553D+01 0.15426516D-12 0.29652592D+01 0.98218064D-13 0.30032435D+01 0.62204768D-13 0.30417144D+01 0.39198219D-13 0.30806781D+01 0.24590393D-13 0.31201410D+01 0.15366367D-13 0.31601093D+01 0.95647951D-14 0.32005896D+01 0.59893360D-14 0.32415885D+01 0.36833185D-14 0.32831126D+01 0.22320109D-14 0.33251686D+01 0.13438991D-14 0.33677633D+01 0.80392335D-15 0.34109036D+01 0.47775374D-15 ENERGIE (R4) (R2) (R) (R-1) (R-3) 1S -1.8198783E+01 7.6047660E-03 5.3813951E-02 1.9952834E-01 7.6357417E+00 0 ET=-4.4495012E+01 EC= 7.2285833E+01 EE= 9.4506583E+00 EX=-4.0596358E+00 EN=-1.2217187E+02