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-24.9624073178488 eigenwert von 5 Zustand -2.90286889064246 1 1.43E+01 6.217820E-01 -9.838080E+00 -2.410789E+01 8.45E-01 -1.00E+00 0.000000E+00 1.013797E+00 NOMBRE D ITERATIONS SUPERIEUR A 1 1 Fe RADII AND CHARGE DENS. 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0.41860908D-02 0.15288827D-03 0.42927423D-02 0.15486785D-03 0.44021052D-02 0.15687306D-03 0.45142482D-02 0.15890423D-03 0.46292416D-02 0.16096170D-03 0.47471577D-02 0.16304581D-03 0.48680705D-02 0.16515691D-03 0.49920559D-02 0.16729534D-03 0.51191918D-02 0.16946146D-03 0.52495578D-02 0.17165562D-03 0.53832358D-02 0.17387820D-03 0.55203096D-02 0.17612955D-03 0.56608651D-02 0.17841005D-03 0.58049905D-02 0.18072008D-03 0.59527760D-02 0.18306002D-03 0.61043143D-02 0.18543026D-03 0.62597004D-02 0.18783119D-03 0.64190314D-02 0.19026320D-03 0.65824071D-02 0.19272670D-03 0.67499300D-02 0.19522210D-03 0.69217046D-02 0.19774981D-03 0.70978386D-02 0.20031025D-03 0.72784422D-02 0.20290385D-03 0.74636281D-02 0.20553102D-03 0.76535123D-02 0.20819221D-03 0.78482133D-02 0.21088785D-03 0.80478529D-02 0.21361840D-03 0.82525558D-02 0.21638431D-03 0.84624497D-02 0.21918602D-03 0.86776657D-02 0.22202401D-03 0.88983382D-02 0.22489875D-03 0.91246047D-02 0.22781071D-03 0.93566066D-02 0.23076038D-03 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0.21941950D-01 0.35737363D-03 0.22497900D-01 0.36200085D-03 0.23067866D-01 0.36668799D-03 0.23652197D-01 0.37143582D-03 0.24251254D-01 0.37624513D-03 0.24865404D-01 0.38111670D-03 0.25495024D-01 0.38605135D-03 0.26140501D-01 0.39104989D-03 0.26802231D-01 0.39611316D-03 0.27480620D-01 0.40124198D-03 0.28176083D-01 0.40643721D-03 0.28889046D-01 0.41169970D-03 0.29619947D-01 0.41703034D-03 0.30369232D-01 0.42242999D-03 0.31137359D-01 0.42789956D-03 0.31924799D-01 0.43343995D-03 0.32732031D-01 0.43905208D-03 0.33559550D-01 0.44473687D-03 0.34407859D-01 0.45049526D-03 0.35277477D-01 0.45632822D-03 0.36168933D-01 0.46223669D-03 0.37082770D-01 0.46822168D-03 0.38019544D-01 0.47428415D-03 0.38979826D-01 0.48042512D-03 0.39964200D-01 0.48664560D-03 0.40973262D-01 0.49294663D-03 0.42007626D-01 0.49932924D-03 0.43067920D-01 0.50579449D-03 0.44154787D-01 0.51234345D-03 0.45268885D-01 0.51897720D-03 0.46410888D-01 0.52569685D-03 0.47581488D-01 0.53250351D-03 0.48781393D-01 0.53939830D-03 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ALTERNATELY 0.10000000D-03 0.29605726D-03 0.10127906D-03 0.30362087D-03 0.10257449D-03 0.31137754D-03 0.10388648D-03 0.31933222D-03 0.10521526D-03 0.32748994D-03 0.10656103D-03 0.33585588D-03 0.10792401D-03 0.34443536D-03 0.10930443D-03 0.35323380D-03 0.11070251D-03 0.36225680D-03 0.11211846D-03 0.37151009D-03 0.11355253D-03 0.38099952D-03 0.11500494D-03 0.39073111D-03 0.11647593D-03 0.40071105D-03 0.11796573D-03 0.41094565D-03 0.11947459D-03 0.42144141D-03 0.12100274D-03 0.43220499D-03 0.12255045D-03 0.44324319D-03 0.12411795D-03 0.45456303D-03 0.12570549D-03 0.46617168D-03 0.12731335D-03 0.47807649D-03 0.12894177D-03 0.49028501D-03 0.13059102D-03 0.50280498D-03 0.13226136D-03 0.51564433D-03 0.13395307D-03 0.52881119D-03 0.13566642D-03 0.54231391D-03 0.13740168D-03 0.55616104D-03 0.13915913D-03 0.57036134D-03 0.14093907D-03 0.58492382D-03 0.14274177D-03 0.59985769D-03 0.14456753D-03 0.61517241D-03 0.14641664D-03 0.63087768D-03 0.14828940D-03 0.64698343D-03 0.15018612D-03 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ALTERNATELY 0.10000000D-03 0.38207669D-04 0.10128287D-03 0.39191732D-04 0.10258219D-03 0.40201128D-04 0.10389818D-03 0.41236510D-04 0.10523105D-03 0.42298547D-04 0.10658103D-03 0.43387925D-04 0.10794832D-03 0.44505346D-04 0.10933315D-03 0.45651531D-04 0.11073574D-03 0.46827223D-04 0.11215633D-03 0.48033178D-04 0.11359515D-03 0.49270176D-04 0.11505242D-03 0.50539015D-04 0.11652839D-03 0.51840514D-04 0.11802329D-03 0.53175513D-04 0.11953737D-03 0.54544874D-04 0.12107087D-03 0.55949481D-04 0.12262405D-03 0.57390240D-04 0.12419715D-03 0.58868081D-04 0.12579043D-03 0.60383958D-04 0.12740416D-03 0.61938849D-04 0.12903858D-03 0.63533756D-04 0.13069397D-03 0.65169710D-04 0.13237060D-03 0.66847766D-04 0.13406873D-03 0.68569006D-04 0.13578866D-03 0.70334541D-04 0.13753064D-03 0.72145509D-04 0.13929497D-03 0.74003080D-04 0.14108194D-03 0.75908450D-04 0.14289183D-03 0.77862850D-04 0.14472494D-03 0.79867539D-04 0.14658157D-03 0.81923810D-04 0.14846201D-03 0.84032990D-04 0.15036658D-03 0.86196438D-04 0.15229558D-03 0.88415550D-04 0.15424933D-03 0.90691757D-04 0.15622814D-03 0.93026525D-04 0.15823233D-03 0.95421361D-04 0.16026224D-03 0.97877808D-04 0.16231819D-03 0.10039745D-03 0.16440051D-03 0.10298191D-03 0.16650955D-03 0.10563285D-03 0.16864564D-03 0.10835199D-03 0.17080914D-03 0.11114107D-03 0.17300039D-03 0.11400190D-03 0.17521975D-03 0.11693631D-03 0.17746758D-03 0.11994620D-03 0.17974425D-03 0.12303350D-03 0.18205013D-03 0.12620021D-03 0.18438559D-03 0.12944836D-03 0.18675101D-03 0.13278006D-03 0.18914677D-03 0.13619743D-03 0.19157327D-03 0.13970269D-03 0.19403090D-03 0.14329809D-03 0.19652005D-03 0.14698595D-03 0.19904114D-03 0.15076864D-03 0.20159457D-03 0.15464860D-03 0.20418075D-03 0.15862832D-03 0.20680012D-03 0.16271037D-03 0.20945308D-03 0.16689737D-03 0.21214009D-03 0.17119203D-03 0.21486156D-03 0.17559710D-03 0.21761794D-03 0.18011542D-03 0.22040969D-03 0.18474989D-03 0.22323724D-03 0.18950351D-03 0.22610108D-03 0.19437932D-03 0.22900165D-03 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ET=-4.4605115E+01 EC= 7.2175112E+01 EE= 9.4506214E+00 EX=-4.0596186E+00 EN=-1.2217123E+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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-.229E+00 -.226E+00 -.223E+00 -.221E+00 -.218E+00 -.215E+00 -.212E+00 -.209E+00 -.207E+00 -.204E+00 1 La ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN eigenwert von 1 Zustand -1422.31588768185 eigenwert von 2 Zustand -225.807985703280 eigenwert von 3 Zustand -212.915136057357 eigenwert von 4 Zustand -197.732460971695 eigenwert von 5 Zustand -47.8104458481227 eigenwert von 6 Zustand -42.3774640943393 eigenwert von 7 Zustand -39.4182239298740 eigenwert von 8 Zustand -29.9072983547222 eigenwert von 9 Zustand -29.2742198287784 eigenwert von 10 Zustand -9.16352923601731 eigenwert von 11 Zustand -7.16513542039683 eigenwert von 12 Zustand -6.53626758271203 eigenwert von 13 Zustand -3.26209897798388 eigenwert von 14 Zustand -3.15304787535749 1 6.23E+00 1.166089E+00 -4.036493E+00 -1.026659E+01 9.38E-01 -1.00E+00 0.000000E+00 1.016516E+00 NOMBRE D ITERATIONS SUPERIEUR A 1 1 La RADII AND CHARGE DENS. 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0.22806719D-02 0.27317098D+01 0.19046545D-02 0.27671718D+01 0.15873628D-02 0.28030941D+01 0.13201793D-02 0.28394828D+01 0.10956641D-02 0.28763438D+01 0.90740722D-03 0.29136834D+01 0.74989659D-03 0.29515077D+01 0.61840246D-03 0.29898230D+01 0.50887467D-03 0.30286357D+01 0.41785252D-03 0.30679522D+01 0.34238537D-03 0.31077792D+01 0.27996312D-03 0.31481231D+01 0.22845526D-03 0.31889908D+01 0.18605766D-03 0.32303890D+01 0.15124622D-03 0.32723247D+01 0.12273645D-03 0.33148047D+01 0.99448597D-04 0.33578362D+01 0.80477134D-04 0.34014263D+01 0.65065354D-04 0.34455822D+01 0.52579668D-04 0.34903114D+01 0.42502191D-04 0.35356213D+01 0.34373222D-04 0.35815193D+01 0.27927132D-04 0.36280132D+01 0.22578900D-04 0.36751106D+01 0.18691447D-04 0.37228194D+01 0.14926582D-04 0.37711476D+01 0.11696704D-04 0.38201032D+01 0.91369545D-05 0.38696942D+01 0.71146891D-05 0.39199291D+01 0.55221518D-05 ENERGIE (R4) (R2) (R) (R-1) (R-3) 4 1 > COR 0.7954602E+00 0.0000000E+00 0.0000000E+00 -0.7954602E+00 1S -1.4223159E+03 1.9177071E-06 8.5361542E-04 2.5065823E-02 6.2026899E+01 2S -2.2580799E+02 3.1769447E-04 1.3559457E-02 1.0697580E-01 1.4591350E+01 2P* -2.1291514E+02 2.0050368E-04 9.9600006E-03 8.9906591E-02 1.4572096E+01 2P -1.9773246E+02 2.4801914E-04 1.1226334E-02 9.6006753E-02 1.3248632E+01 6.6817501E+03 3S -4.7810446E+01 1.3077915E-02 9.2828526E-02 2.8481998E-01 5.2542439E+00 3P* -4.2377464E+01 1.2231964E-02 8.7684920E-02 2.7467031E-01 5.1660799E+00 3P -3.9418224E+01 1.4374273E-02 9.5315742E-02 2.8669986E-01 4.8372863E+00 1.3360867E+03 3D* -2.9907298E+01 1.1135794E-02 7.8451756E-02 2.5772847E-01 4.6999463E+00 2.1801096E+02 3D -2.9274220E+01 1.1709980E-02 8.0625259E-02 2.6150524E-01 4.6162296E+00 1.9896715E+02 4S -9.1635292E+00 3.3975035E-01 4.8315760E-01 6.5433891E-01 2.1704634E+00 4P* -7.1651354E+00 4.0170359E-01 5.1799969E-01 6.7487027E-01 2.0663377E+00 4P -6.5362676E+00 4.6952135E-01 5.6001497E-01 7.0185240E-01 1.9593748E+00 2.8491125E+02 4D* -3.2620990E+00 7.4450392E-01 6.7518562E-01 7.6283047E-01 1.7395894E+00 3.8309480E+01 4D -3.1530479E+00 7.8321971E-01 6.9232303E-01 7.7250684E-01 1.7131725E+00 3.4652701E+01 0 ET=-8.1377294E+03 EC= 9.3556719E+03 EE= 2.9627657E+03 EX=-1.8640950E+02 EN=-2.0269757E+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