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-24.9216882902359 eigenwert von 5 Zustand -2.86157058116099 1 1.43E+01 6.217820E-01 -9.794363E+00 -2.410854E+01 8.48E-01 -1.00E+00 0.000000E+00 1.013749E+00 NOMBRE D ITERATIONS SUPERIEUR A 1 1 Fe RADII AND CHARGE DENS. ALTERNATELY 0.10000000D-03 0.18702584D-02 0.10129479D-03 0.19179752D-02 0.10260634D-03 0.19669076D-02 0.10393487D-03 0.20170867D-02 0.10528061D-03 0.20685440D-02 0.10664377D-03 0.21213120D-02 0.10802458D-03 0.21754241D-02 0.10942327D-03 0.22309144D-02 0.11084006D-03 0.22878180D-02 0.11227521D-03 0.23461707D-02 0.11372893D-03 0.24060093D-02 0.11520148D-03 0.24673717D-02 0.11669309D-03 0.25302964D-02 0.11820402D-03 0.25948233D-02 0.11973451D-03 0.26609929D-02 0.12128482D-03 0.27288471D-02 0.12285520D-03 0.27984285D-02 0.12444591D-03 0.28697810D-02 0.12605722D-03 0.29429496D-02 0.12768939D-03 0.30179804D-02 0.12934270D-03 0.30949206D-02 0.13101741D-03 0.31738187D-02 0.13271381D-03 0.32547245D-02 0.13443217D-03 0.33376887D-02 0.13617278D-03 0.34227638D-02 0.13793593D-03 0.35100031D-02 0.13972190D-03 0.35994616D-02 0.14153101D-03 0.36911956D-02 0.14336353D-03 0.37852628D-02 0.14521978D-03 0.38817224D-02 0.14710007D-03 0.39806350D-02 0.14900470D-03 0.40820627D-02 0.15093400D-03 0.41860694D-02 0.15288827D-03 0.42927205D-02 0.15486785D-03 0.44020828D-02 0.15687306D-03 0.45142252D-02 0.15890423D-03 0.46292180D-02 0.16096170D-03 0.47471335D-02 0.16304581D-03 0.48680458D-02 0.16515691D-03 0.49920306D-02 0.16729534D-03 0.51191658D-02 0.16946146D-03 0.52495312D-02 0.17165562D-03 0.53832085D-02 0.17387820D-03 0.55202816D-02 0.17612955D-03 0.56608364D-02 0.17841005D-03 0.58049611D-02 0.18072008D-03 0.59527459D-02 0.18306002D-03 0.61042834D-02 0.18543026D-03 0.62596687D-02 0.18783119D-03 0.64189989D-02 0.19026320D-03 0.65823739D-02 0.19272670D-03 0.67498958D-02 0.19522210D-03 0.69216697D-02 0.19774981D-03 0.70978028D-02 0.20031025D-03 0.72784054D-02 0.20290385D-03 0.74635905D-02 0.20553102D-03 0.76534737D-02 0.20819221D-03 0.78481738D-02 0.21088785D-03 0.80478124D-02 0.21361840D-03 0.82525142D-02 0.21638431D-03 0.84624071D-02 0.21918602D-03 0.86776220D-02 0.22202401D-03 0.88982934D-02 0.22489875D-03 0.91245588D-02 0.22781071D-03 0.93565595D-02 0.23076038D-03 0.95944401D-02 0.23374823D-03 0.98383488D-02 0.23677477D-03 0.10088438D-01 0.23984050D-03 0.10344863D-01 0.24294593D-03 0.10607783D-01 0.24609156D-03 0.10877363D-01 0.24927792D-03 0.11153771D-01 0.25250554D-03 0.11437177D-01 0.25577495D-03 0.11727759D-01 0.25908669D-03 0.12025697D-01 0.26244131D-03 0.12331177D-01 0.26583937D-03 0.12644387D-01 0.26928142D-03 0.12965523D-01 0.27276804D-03 0.13294785D-01 0.27629981D-03 0.13632376D-01 0.27987730D-03 0.13978506D-01 0.28350112D-03 0.14333389D-01 0.28717185D-03 0.14697247D-01 0.29089012D-03 0.15070303D-01 0.29465652D-03 0.15452790D-01 0.29847170D-03 0.15844944D-01 0.30233627D-03 0.16247009D-01 0.30625088D-03 0.16659232D-01 0.31021618D-03 0.17081869D-01 0.31423282D-03 0.17515181D-01 0.31830146D-03 0.17959436D-01 0.32242279D-03 0.18414909D-01 0.32659748D-03 0.18881881D-01 0.33082622D-03 0.19360640D-01 0.33510972D-03 0.19851481D-01 0.33944867D-03 0.20354708D-01 0.34384381D-03 0.20870630D-01 0.34829586D-03 0.21399565D-01 0.35280555D-03 0.21941840D-01 0.35737363D-03 0.22497788D-01 0.36200085D-03 0.23067751D-01 0.36668799D-03 0.23652079D-01 0.37143582D-03 0.24251133D-01 0.37624513D-03 0.24865280D-01 0.38111670D-03 0.25494897D-01 0.38605135D-03 0.26140371D-01 0.39104989D-03 0.26802097D-01 0.39611316D-03 0.27480482D-01 0.40124198D-03 0.28175942D-01 0.40643721D-03 0.28888902D-01 0.41169970D-03 0.29619799D-01 0.41703034D-03 0.30369080D-01 0.42242999D-03 0.31137204D-01 0.42789956D-03 0.31924639D-01 0.43343995D-03 0.32731868D-01 0.43905208D-03 0.33559382D-01 0.44473687D-03 0.34407688D-01 0.45049526D-03 0.35277301D-01 0.45632822D-03 0.36168752D-01 0.46223669D-03 0.37082585D-01 0.46822168D-03 0.38019355D-01 0.47428415D-03 0.38979632D-01 0.48042512D-03 0.39964000D-01 0.48664560D-03 0.40973058D-01 0.49294663D-03 0.42007417D-01 0.49932924D-03 0.43067706D-01 0.50579449D-03 0.44154567D-01 0.51234345D-03 0.45268659D-01 0.51897720D-03 0.46410657D-01 0.52569685D-03 0.47581251D-01 0.53250351D-03 0.48781150D-01 0.53939830D-03 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ALTERNATELY 0.10000000D-03 0.38207630D-04 0.10128287D-03 0.39191692D-04 0.10258219D-03 0.40201087D-04 0.10389818D-03 0.41236468D-04 0.10523105D-03 0.42298504D-04 0.10658103D-03 0.43387880D-04 0.10794832D-03 0.44505300D-04 0.10933315D-03 0.45651485D-04 0.11073574D-03 0.46827174D-04 0.11215633D-03 0.48033128D-04 0.11359515D-03 0.49270125D-04 0.11505242D-03 0.50538962D-04 0.11652839D-03 0.51840460D-04 0.11802329D-03 0.53175458D-04 0.11953737D-03 0.54544818D-04 0.12107087D-03 0.55949423D-04 0.12262405D-03 0.57390181D-04 0.12419715D-03 0.58868020D-04 0.12579043D-03 0.60383895D-04 0.12740416D-03 0.61938784D-04 0.12903858D-03 0.63533690D-04 0.13069397D-03 0.65169643D-04 0.13237060D-03 0.66847696D-04 0.13406873D-03 0.68568935D-04 0.13578866D-03 0.70334468D-04 0.13753064D-03 0.72145434D-04 0.13929497D-03 0.74003003D-04 0.14108194D-03 0.75908371D-04 0.14289183D-03 0.77862768D-04 0.14472494D-03 0.79867455D-04 0.14658157D-03 0.81923725D-04 0.14846201D-03 0.84032902D-04 0.15036658D-03 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ET=-4.4622148E+01 EC= 7.2158001E+01 EE= 9.4506125E+00 EX=-4.0596149E+00 EN=-1.2217115E+02 NORB, SHIFT 14 0.000000000000000E+000 1 La 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 0.0001/57 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 -8.1225000E+02 2S 2.00 -2.0306250E+02 2P* 2.00 -2.0306250E+02 2P 4.00 -2.0306250E+02 3S 2.00 -9.0250000E+01 3P* 2.00 -9.0250000E+01 3P 4.00 -9.0250000E+01 3D* 4.00 -9.0250000E+01 3D 6.00 -9.0250000E+01 4S 2.00 -5.0765625E+01 4P* 2.00 -5.0765625E+01 4P 4.00 -5.0765625E+01 4D* 4.00 -5.0765625E+01 4D 6.00 -5.0765625E+01 0 LE PROCEDE DE PRATT EST UTILISE 1 La POTENTIEL DE DEPART -.570E+06 -.563E+06 -.555E+06 -.548E+06 -.541E+06 -.534E+06 -.528E+06 -.521E+06 -.514E+06 -.508E+06 -.501E+06 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-.235E+00 -.232E+00 -.229E+00 -.226E+00 -.223E+00 -.220E+00 -.217E+00 -.214E+00 -.212E+00 -.209E+00 1 La ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN eigenwert von 1 Zustand -1422.32481470416 eigenwert von 2 Zustand -225.816966999112 eigenwert von 3 Zustand -212.924110014014 eigenwert von 4 Zustand -197.741437770851 eigenwert von 5 Zustand -47.8194371862483 eigenwert von 6 Zustand -42.3864549201098 eigenwert von 7 Zustand -39.4272142933826 eigenwert von 8 Zustand -29.9162913193897 eigenwert von 9 Zustand -29.2832127138218 eigenwert von 10 Zustand -9.17244730338401 eigenwert von 11 Zustand -7.17404653371941 eigenwert von 12 Zustand -6.54517033003061 eigenwert von 13 Zustand -3.27098205666419 eigenwert von 14 Zustand -3.16192785913766 1 6.22E+00 1.166089E+00 -4.045263E+00 -1.026656E+01 9.38E-01 -1.00E+00 0.000000E+00 1.016512E+00 NOMBRE D ITERATIONS SUPERIEUR A 1 1 La RADII AND CHARGE DENS. 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0.22779206D-02 0.27317098D+01 0.19022227D-02 0.27671718D+01 0.15852190D-02 0.28030941D+01 0.13182942D-02 0.28394828D+01 0.10940108D-02 0.28763438D+01 0.90596094D-03 0.29136834D+01 0.74863469D-03 0.29515077D+01 0.61730423D-03 0.29898230D+01 0.50792127D-03 0.30286357D+01 0.41702685D-03 0.30679522D+01 0.34167198D-03 0.31077792D+01 0.27934810D-03 0.31481231D+01 0.22792613D-03 0.31889908D+01 0.18560327D-03 0.32303890D+01 0.15085661D-03 0.32723247D+01 0.12240282D-03 0.33148047D+01 0.99163149D-04 0.33578362D+01 0.80232997D-04 0.34014263D+01 0.64856497D-04 0.34455822D+01 0.52400837D-04 0.34903114D+01 0.42348680D-04 0.35356213D+01 0.34241213D-04 0.35815193D+01 0.27812846D-04 0.36280132D+01 0.22479955D-04 0.36751106D+01 0.18603739D-04 0.37228194D+01 0.14851469D-04 0.37711476D+01 0.11633877D-04 0.38201032D+01 0.90847395D-05 0.38696942D+01 0.70715567D-05 0.39199291D+01 0.54867295D-05 ENERGIE (R4) (R2) (R) (R-1) (R-3) 4 1 > COR 0.8446397E+00 0.0000000E+00 0.0000000E+00 -0.8446397E+00 1S -1.4223248E+03 1.9177072E-06 8.5361544E-04 2.5065823E-02 6.2026899E+01 2S -2.2581697E+02 3.1769452E-04 1.3559458E-02 1.0697580E-01 1.4591349E+01 2P* -2.1292411E+02 2.0050373E-04 9.9600019E-03 8.9906596E-02 1.4572095E+01 2P -1.9774144E+02 2.4801920E-04 1.1226335E-02 9.6006759E-02 1.3248631E+01 6.6817491E+03 3S -4.7819437E+01 1.3077907E-02 9.2828506E-02 2.8481996E-01 5.2542444E+00 3P* -4.2386455E+01 1.2231955E-02 8.7684899E-02 2.7467028E-01 5.1660803E+00 3P -3.9427214E+01 1.4374260E-02 9.5315712E-02 2.8669982E-01 4.8372869E+00 1.3360870E+03 3D* -2.9916291E+01 1.1135777E-02 7.8451718E-02 2.5772842E-01 4.6999467E+00 2.1801100E+02 3D -2.9283213E+01 1.1709961E-02 8.0625217E-02 2.6150518E-01 4.6162302E+00 1.9896719E+02 4S -9.1724473E+00 3.3974360E-01 4.8315352E-01 6.5433629E-01 2.1704734E+00 4P* -7.1740465E+00 4.0169249E-01 5.1799376E-01 6.7486664E-01 2.0663498E+00 4P -6.5451703E+00 4.6950646E-01 5.6000767E-01 7.0184812E-01 1.9593876E+00 2.8491528E+02 4D* -3.2709821E+00 7.4443797E-01 6.7516407E-01 7.6281971E-01 1.7396113E+00 3.8310518E+01 4D -3.1619279E+00 7.8314522E-01 6.9229964E-01 7.7249536E-01 1.7131951E+00 3.4653681E+01 0 ET=-8.1381501E+03 EC= 9.3552605E+03 EE= 2.9627749E+03 EX=-1.8640986E+02 EN=-2.0269776E+04 1 La 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* 0.0000000 4D 3D 0.0000000