NORB, SHIFT 21 0.000000000000000E+000 1 Am 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 0.0001/95 ET LE PAS A 0.0130 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 -2.2562500E+03 2S 2.00 -5.6406250E+02 2P* 2.00 -5.6406250E+02 2P 4.00 -5.6406250E+02 3S 2.00 -2.5069444E+02 3P* 2.00 -2.5069444E+02 3P 4.00 -2.5069444E+02 3D* 4.00 -2.5069444E+02 3D 6.00 -2.5069444E+02 4S 2.00 -1.4101562E+02 4P* 2.00 -1.4101562E+02 4P 4.00 -1.4101562E+02 4D* 4.00 -1.4101562E+02 4D 6.00 -1.4101562E+02 5S 2.00 -9.0250000E+01 5P* 2.00 -9.0250000E+01 5P 4.00 -9.0250000E+01 4F* 6.00 -1.4101562E+02 4F 8.00 -1.4101562E+02 5D* 4.00 -9.0250000E+01 5D 6.00 -9.0250000E+01 0 LE PROCEDE DE PRATT EST UTILISE 1 Am POTENTIEL DE DEPART -.950E+06 -.937E+06 -.925E+06 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-.751E-01 -.741E-01 -.732E-01 -.722E-01 -.713E-01 -.704E-01 -.695E-01 -.686E-01 -.677E-01 -.668E-01 -.659E-01 -.651E-01 -.642E-01 -.634E-01 -.626E-01 -.618E-01 -.610E-01 -.602E-01 1 Am ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN eigenwert von 1 Zustand -4605.55872397083 eigenwert von 2 Zustand -870.257710296694 eigenwert von 3 Zustand -839.661813450012 eigenwert von 4 Zustand -674.326703131948 eigenwert von 5 Zustand -221.544295547792 eigenwert von 6 Zustand -207.701127127176 eigenwert von 7 Zustand -169.278175344725 eigenwert von 8 Zustand -147.769412140815 eigenwert von 9 Zustand -140.125962311801 eigenwert von 10 Zustand -57.1198347213692 eigenwert von 11 Zustand -50.8356661762385 eigenwert von 12 Zustand -40.6550030026917 eigenwert von 13 Zustand -30.7766395724055 eigenwert von 14 Zustand -28.9264323033141 eigenwert von 15 Zustand -12.4441679420070 eigenwert von 16 Zustand -9.94818208090724 eigenwert von 17 Zustand -7.44141705764139 eigenwert von 18 Zustand -15.9262455096924 eigenwert von 19 Zustand -15.4307213855004 eigenwert von 20 Zustand -3.80399395563979 eigenwert von 21 Zustand -3.42949294447624 1 1.08E+01 1.192757E+00 -4.299110E+00 -1.506947E+01 1.04E+00 -1.00E+00 0.000000E+00 1.010890E+00 NOMBRE D ITERATIONS SUPERIEUR A 1 1 Am RADII AND CHARGE DENS. 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-8.7025771E+02 2.1918548E-05 3.4917836E-03 5.3709977E-02 3.3249555E+01 2P* -8.3966181E+02 1.2436415E-05 2.3908537E-03 4.3319044E-02 3.3099961E+01 2P -6.7432670E+02 2.4839311E-05 3.5529383E-03 5.3978913E-02 2.3652815E+01 3.9728870E+04 3S -2.2154430E+02 7.7896954E-04 2.2621892E-02 1.4007205E-01 1.2038747E+01 3P* -2.0770113E+02 6.5770787E-04 2.0269411E-02 1.3139012E-01 1.1919126E+01 3P -1.6927818E+02 1.0876861E-03 2.6355340E-02 1.5051690E-01 9.4162684E+00 9.9940488E+03 3D* -1.4776941E+02 6.8249516E-04 1.9691980E-02 1.2953139E-01 9.3200782E+00 1.7843897E+03 3D -1.4012596E+02 7.8652214E-04 2.1299902E-02 1.3511994E-01 8.8336044E+00 1.3468086E+03 4S -5.7119835E+01 1.5551202E-02 1.0419316E-01 3.0356930E-01 5.1605958E+00 4P* -5.0835666E+01 1.5728199E-02 1.0358361E-01 3.0144976E-01 5.0421175E+00 4P -4.0655003E+01 2.4726690E-02 1.3035324E-01 3.3874733E-01 4.1835249E+00 2.6845439E+03 4D* -3.0776640E+01 2.5449556E-02 1.2864533E-01 3.3414633E-01 4.0066337E+00 4.5289904E+02 4D -2.8926432E+01 2.8772344E-02 1.3700080E-01 3.4512459E-01 3.8356826E+00 3.3229361E+02 5S -1.2444168E+01 2.6899415E-01 4.3847595E-01 6.2619878E-01 2.3120606E+00 5P* -9.9481821E+00 3.1857430E-01 4.7308561E-01 6.4901491E-01 2.1977988E+00 5P -7.4414171E+00 5.0517608E-01 5.9526735E-01 7.2826870E-01 1.8761578E+00 6.5837040E+02 4F* -1.5926246E+01 2.8982867E-02 1.2816316E-01 3.3130646E-01 3.5812612E+00 8.3718466E+01 4F -1.5430721E+01 3.0740823E-02 1.3217828E-01 3.3664940E-01 3.5170593E+00 7.8014718E+01 5D* -3.8039940E+00 8.2215418E-01 7.3915414E-01 8.0681724E-01 1.6569066E+00 9.3418447E+01 5D -3.4294929E+00 9.4289546E-01 7.9060846E-01 8.3439177E-01 1.5912640E+00 6.7482751E+01 0 ET=-2.9387370E+04 EC= 3.9018259E+04 EE= 1.0243578E+04 EX=-4.6935373E+02 EN=-7.8179853E+04 1 Am 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 -9.32473474181336 1 3.73E+00 3.077704E-01 -1.134785E+01 -1.507686E+01 3.61E-02 -1.00E+00 0.000000E+00 1.006427E+00 NOMBRE D ITERATIONS SUPERIEUR A 1 1 C RADII AND CHARGE DENS. ALTERNATELY 0.10000000D-03 0.15560095D-04 0.10129132D-03 0.15963906D-04 0.10259932D-03 0.16378192D-04 0.10392421D-03 0.16803227D-04 0.10526621D-03 0.17239288D-04 0.10662554D-03 0.17686661D-04 0.10800242D-03 0.18145640D-04 0.10939708D-03 0.18616526D-04 0.11080975D-03 0.19099627D-04 0.11224066D-03 0.19595261D-04 0.11369005D-03 0.20103751D-04 0.11515816D-03 0.20625432D-04 0.11664523D-03 0.21160645D-04 0.11815149D-03 0.21709742D-04 0.11967721D-03 0.22273081D-04 0.12122263D-03 0.22851033D-04 0.12278801D-03 0.23443977D-04 0.12437360D-03 0.24052300D-04 0.12597967D-03 0.24676402D-04 0.12760647D-03 0.25316691D-04 0.12925428D-03 0.25973588D-04 0.13092338D-03 0.26647522D-04 0.13261402D-03 0.27338935D-04 0.13432650D-03 0.28048281D-04 0.13606109D-03 0.28776024D-04 0.13781808D-03 0.29522642D-04 0.13959775D-03 0.30288622D-04 0.14140041D-03 0.31074468D-04 0.14322635D-03 0.31880693D-04 0.14507587D-03 0.32707827D-04 0.14694927D-03 0.33556410D-04 0.14884686D-03 0.34426999D-04 0.15076895D-03 0.35320165D-04 0.15271587D-03 0.36236491D-04 0.15468792D-03 0.37176579D-04 0.15668545D-03 0.38141044D-04 0.15870876D-03 0.39130518D-04 0.16075821D-03 0.40145648D-04 0.16283412D-03 0.41187100D-04 0.16493683D-03 0.42255556D-04 0.16706670D-03 0.43351714D-04 0.16922407D-03 0.44476293D-04 0.17140930D-03 0.45630030D-04 0.17362275D-03 0.46813678D-04 0.17586479D-03 0.48028015D-04 0.17813577D-03 0.49273833D-04 0.18043608D-03 0.50551950D-04 0.18276609D-03 0.51863201D-04 0.18512620D-03 0.53208445D-04 0.18751677D-03 0.54588562D-04 0.18993822D-03 0.56004455D-04 0.19239094D-03 0.57457052D-04 0.19487533D-03 0.58947302D-04 0.19739180D-03 0.60476182D-04 0.19994077D-03 0.62044690D-04 0.20252265D-03 0.63653854D-04 0.20513788D-03 0.65304726D-04 0.20778687D-03 0.66998387D-04 0.21047007D-03 0.68735944D-04 0.21318792D-03 0.70518533D-04 0.21594087D-03 0.72347322D-04 0.21872936D-03 0.74223505D-04 0.22155387D-03 0.76148311D-04 0.22441485D-03 0.78122997D-04 0.22731277D-03 0.80148855D-04 0.23024811D-03 0.82227210D-04 0.23322136D-03 0.84359421D-04 0.23623301D-03 0.86546881D-04 0.23928354D-03 0.88791021D-04 0.24237346D-03 0.91093308D-04 0.24550329D-03 0.93455246D-04 0.24867353D-03 0.95878380D-04 0.25188471D-03 0.98364293D-04 0.25513736D-03 0.10091461D-03 0.25843201D-03 0.10353100D-03 0.26176921D-03 0.10621516D-03 0.26514949D-03 0.10896887D-03 0.26857343D-03 0.11179390D-03 0.27204159D-03 0.11469211D-03 0.27555452D-03 0.11766539D-03 0.27911282D-03 0.12071569D-03 0.28271708D-03 0.12384499D-03 0.28636787D-03 0.12705535D-03 0.29006581D-03 0.13034884D-03 0.29381149D-03 0.13372764D-03 0.29760555D-03 0.13719393D-03 0.30144860D-03 0.14075000D-03 0.30534128D-03 0.14439814D-03 0.30928423D-03 0.14814076D-03 0.31327809D-03 0.15198029D-03 0.31732352D-03 0.15591923D-03 0.32142120D-03 0.15996016D-03 0.32557179D-03 0.16410571D-03 0.32977597D-03 0.16835859D-03 0.33403445D-03 0.17272158D-03 0.33834791D-03 0.17719751D-03 0.34271708D-03 0.18178931D-03 0.34714267D-03 0.18649997D-03 0.35162541D-03 0.19133257D-03 0.35616603D-03 0.19629025D-03 0.36076528D-03 0.20137625D-03 0.36542393D-03 0.20659389D-03 0.37014274D-03 0.21194656D-03 0.37492248D-03 0.21743775D-03 0.37976394D-03 0.22307105D-03 0.38466793D-03 0.22885011D-03 0.38963524D-03 0.23477872D-03 0.39466669D-03 0.24086072D-03 0.39976311D-03 0.24710009D-03 0.40492535D-03 0.25350089D-03 0.41015425D-03 0.26006728D-03 0.41545067D-03 0.26680354D-03 0.42081548D-03 0.27371406D-03 0.42624957D-03 0.28080333D-03 0.43175384D-03 0.28807598D-03 0.43732918D-03 0.29553673D-03 0.44297651D-03 0.30319044D-03 0.44869677D-03 0.31104209D-03 0.45449090D-03 0.31909679D-03 0.46035985D-03 0.32735977D-03 0.46630459D-03 0.33583642D-03 0.47232609D-03 0.34453224D-03 0.47842535D-03 0.35345290D-03 0.48460337D-03 0.36260418D-03 0.49086117D-03 0.37199204D-03 0.49719978D-03 0.38162259D-03 0.50362024D-03 0.39150207D-03 0.51012361D-03 0.40163691D-03 0.51671095D-03 0.41203370D-03 0.52338336D-03 0.42269919D-03 0.53014194D-03 0.43364030D-03 0.53698779D-03 0.44486414D-03 0.54392204D-03 0.45637801D-03 0.55094584D-03 0.46818936D-03 0.55806033D-03 0.48030588D-03 0.56526670D-03 0.49273542D-03 0.57256612D-03 0.50548605D-03 0.57995980D-03 0.51856604D-03 0.58744896D-03 0.53198388D-03 0.59503483D-03 0.54574827D-03 0.60271866D-03 0.55986813D-03 0.61050171D-03 0.57435262D-03 0.61838526D-03 0.58921113D-03 0.62637062D-03 0.60445329D-03 0.63445909D-03 0.62008897D-03 0.64265201D-03 0.63612831D-03 0.65095073D-03 0.65258169D-03 0.65935662D-03 0.66945978D-03 0.66787105D-03 0.68677349D-03 0.67649542D-03 0.70453404D-03 0.68523117D-03 0.72275292D-03 0.69407972D-03 0.74144192D-03 0.70304254D-03 0.76061314D-03 0.71212110D-03 0.78027898D-03 0.72131689D-03 0.80045215D-03 0.73063142D-03 0.82114569D-03 0.74006624D-03 0.84237299D-03 0.74962289D-03 0.86414777D-03 0.75930295D-03 0.88648409D-03 0.76910801D-03 0.90939639D-03 0.77903969D-03 0.93289946D-03 0.78909962D-03 0.95700848D-03 0.79928945D-03 0.98173901D-03 0.80961086D-03 0.10071070D-02 0.82006556D-03 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0.46609713D-07 0.25895240D+01 0.35034447D-07 0.26229632D+01 0.26237119D-07 0.26568341D+01 0.19575766D-07 0.26911424D+01 0.14550662D-07 0.27258938D+01 0.10774264D-07 0.27610939D+01 0.79471767D-08 0.27967486D+01 0.58389962D-08 0.28328637D+01 0.42731045D-08 0.28694451D+01 0.31146503D-08 0.29064989D+01 0.22610849D-08 0.29440313D+01 0.16347412D-08 0.29820482D+01 0.11770381D-08 0.30205561D+01 0.84397488D-09 0.30595613D+01 0.60264134D-09 0.30990701D+01 0.42852764D-09 0.31390892D+01 0.30345909D-09 0.31796250D+01 0.21401774D-09 0.32206842D+01 0.15034127D-09 0.32622737D+01 0.10521323D-09 0.33044002D+01 0.73379872D-10 0.33470707D+01 0.51024979D-10 0.33902923D+01 0.35419801D-10 0.34340719D+01 0.24497493D-10 0.34784169D+01 0.17085468D-10 0.35233345D+01 0.11690790D-10 0.35688322D+01 0.78922918D-11 0.36149174D+01 0.53010132D-11 0.36615977D+01 0.35422781D-11 0.37088808D+01 0.23547544D-11 ENERGIE (R4) (R2) (R) (R-1) (R-3) 1S -9.3247347E+00 2.6184176E-02 9.9340159E-02 2.7068781E-01 5.6483059E+00 0 ET=-2.4625459E+01 EC= 3.9176509E+01 EE= 6.9751318E+00 EX=-2.9974279E+00 EN=-6.7779671E+01