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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-.831E-01 -.821E-01 -.810E-01 -.800E-01 -.789E-01 -.779E-01 -.769E-01 -.759E-01 -.749E-01 -.740E-01 -.730E-01 -.721E-01 -.712E-01 -.702E-01 -.693E-01 -.684E-01 -.676E-01 -.667E-01 1 Am ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN eigenwert von 1 Zustand -4605.54637828901 eigenwert von 2 Zustand -870.244379368777 eigenwert von 3 Zustand -839.648720706165 eigenwert von 4 Zustand -674.313322850931 eigenwert von 5 Zustand -221.529333888012 eigenwert von 6 Zustand -207.686251010089 eigenwert von 7 Zustand -169.263195399912 eigenwert von 8 Zustand -147.754578754907 eigenwert von 9 Zustand -140.111069063797 eigenwert von 10 Zustand -57.1053239785335 eigenwert von 11 Zustand -50.8211556610199 eigenwert von 12 Zustand -40.6406157391858 eigenwert von 13 Zustand -30.7622355222064 eigenwert von 14 Zustand -28.9120552317638 eigenwert von 15 Zustand -12.4307017054756 eigenwert von 16 Zustand -9.93492403587676 eigenwert von 17 Zustand -7.42891216257616 eigenwert von 18 Zustand -15.9116580733273 eigenwert von 19 Zustand -15.4161531951230 eigenwert von 20 Zustand -3.79255186450814 eigenwert von 21 Zustand -3.41842940811355 1 1.08E+01 1.188334E+00 -4.339317E+00 -1.513401E+01 1.04E+00 -1.00E+00 0.000000E+00 1.016982E+00 NOMBRE D ITERATIONS SUPERIEUR A 1 1 Am RADII AND CHARGE DENS. 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-8.7024438E+02 2.1918478E-05 3.4917786E-03 5.3709941E-02 3.3249580E+01 2P* -8.3964872E+02 1.2436368E-05 2.3908498E-03 4.3319011E-02 3.3099982E+01 2P -6.7431332E+02 2.4839191E-05 3.5529307E-03 5.3978860E-02 2.3652834E+01 3.9728946E+04 3S -2.2152933E+02 7.7896796E-04 2.2621860E-02 1.4007194E-01 1.2038760E+01 3P* -2.0768625E+02 6.5770561E-04 2.0269367E-02 1.3138996E-01 1.1919145E+01 3P -1.6926320E+02 1.0876852E-03 2.6355314E-02 1.5051680E-01 9.4162753E+00 9.9940684E+03 3D* -1.4775458E+02 6.8249194E-04 1.9691915E-02 1.2953115E-01 9.3200985E+00 1.7844021E+03 3D -1.4011107E+02 7.8651951E-04 2.1299846E-02 1.3511973E-01 8.8336211E+00 1.3468168E+03 4S -5.7105324E+01 1.5551417E-02 1.0419387E-01 3.0357036E-01 5.1605677E+00 4P* -5.0821156E+01 1.5728448E-02 1.0358440E-01 3.0145095E-01 5.0420883E+00 4P -4.0640616E+01 2.4727151E-02 1.3035433E-01 3.3874877E-01 4.1835013E+00 2.6845109E+03 4D* -3.0762236E+01 2.5450319E-02 1.2864697E-01 3.3414843E-01 4.0066048E+00 4.5289207E+02 4D -2.8912055E+01 2.8773295E-02 1.3700267E-01 3.4512687E-01 3.8356547E+00 3.3228838E+02 5S -1.2430702E+01 2.6910117E-01 4.3854453E-01 6.2624337E-01 2.3118853E+00 5P* -9.9349240E+00 3.1875941E-01 4.7319291E-01 6.4908167E-01 2.1975649E+00 5P -7.4289122E+00 5.0569876E-01 5.9551367E-01 7.2840698E-01 1.8757913E+00 6.5809686E+02 4F* -1.5911658E+01 2.8986131E-02 1.2816846E-01 3.3131248E-01 3.5812095E+00 8.3715620E+01 4F -1.5416153E+01 3.0744474E-02 1.3218398E-01 3.3665575E-01 3.5170070E+00 7.8011979E+01 5D* -3.7925519E+00 8.2422821E-01 7.3988822E-01 8.0717996E-01 1.6561933E+00 9.3332064E+01 5D -3.4184294E+00 9.4563735E-01 7.9151875E-01 8.3482772E-01 1.5904683E+00 6.7409525E+01 0 ET=-2.9385738E+04 EC= 3.9019421E+04 EE= 1.0243019E+04 EX=-4.6933884E+02 EN=-7.8178839E+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 -13.3951587148311 1 5.30E+00 2.394945E-01 -1.845962E+01 -2.375670E+01 9.35E-02 -1.00E+00 0.000000E+00 1.011913E+00 NOMBRE D ITERATIONS SUPERIEUR A 1 1 N RADII AND CHARGE DENS. ALTERNATELY 0.10000000D-03 0.25190361D-04 0.10129015D-03 0.25843195D-04 0.10259694D-03 0.26512942D-04 0.10392060D-03 0.27200040D-04 0.10526133D-03 0.27904937D-04 0.10661935D-03 0.28628094D-04 0.10799490D-03 0.29369985D-04 0.10938820D-03 0.30131094D-04 0.11079947D-03 0.30911919D-04 0.11222894D-03 0.31712970D-04 0.11367686D-03 0.32534770D-04 0.11514346D-03 0.33377858D-04 0.11662899D-03 0.34242784D-04 0.11813367D-03 0.35130113D-04 0.11965777D-03 0.36040425D-04 0.12120154D-03 0.36974316D-04 0.12276522D-03 0.37932395D-04 0.12434907D-03 0.38915288D-04 0.12595336D-03 0.39923638D-04 0.12757834D-03 0.40958105D-04 0.12922429D-03 0.42019362D-04 0.13089148D-03 0.43108105D-04 0.13258018D-03 0.44225044D-04 0.13429066D-03 0.45370909D-04 0.13602321D-03 0.46546449D-04 0.13777811D-03 0.47752431D-04 0.13955565D-03 0.48989644D-04 0.14135612D-03 0.50258895D-04 0.14317983D-03 0.51561014D-04 0.14502706D-03 0.52896851D-04 0.14689813D-03 0.54267278D-04 0.14879333D-03 0.55673190D-04 0.15071299D-03 0.57115506D-04 0.15265741D-03 0.58595167D-04 0.15462691D-03 0.60113140D-04 0.15662183D-03 0.61670415D-04 0.15864249D-03 0.63268010D-04 0.16068921D-03 0.64906967D-04 0.16276234D-03 0.66588356D-04 0.16486222D-03 0.68313276D-04 0.16698918D-03 0.70082851D-04 0.16914359D-03 0.71898237D-04 0.17132580D-03 0.73760619D-04 0.17353615D-03 0.75671212D-04 0.17577503D-03 0.77631264D-04 0.17804279D-03 0.79642052D-04 0.18033980D-03 0.81704890D-04 0.18266646D-03 0.83821124D-04 0.18502312D-03 0.85992133D-04 0.18741020D-03 0.88219335D-04 0.18982807D-03 0.90504182D-04 0.19227713D-03 0.92848166D-04 0.19475779D-03 0.95252814D-04 0.19727046D-03 0.97719695D-04 0.19981554D-03 0.10025042D-03 0.20239346D-03 0.10284663D-03 0.20500463D-03 0.10551004D-03 0.20764950D-03 0.10824236D-03 0.21032849D-03 0.11104539D-03 0.21304204D-03 0.11392095D-03 0.21579060D-03 0.11687091D-03 0.21857462D-03 0.11989721D-03 0.22139455D-03 0.12300181D-03 0.22425087D-03 0.12618673D-03 0.22714404D-03 0.12945405D-03 0.23007454D-03 0.13280590D-03 0.23304284D-03 0.13624447D-03 0.23604944D-03 0.13977199D-03 0.23909483D-03 0.14339077D-03 0.24217951D-03 0.14710316D-03 0.24530398D-03 0.15091157D-03 0.24846877D-03 0.15481850D-03 0.25167439D-03 0.15882648D-03 0.25492136D-03 0.16293813D-03 0.25821022D-03 0.16715611D-03 0.26154152D-03 0.17148319D-03 0.26491579D-03 0.17592218D-03 0.26833360D-03 0.18047596D-03 0.27179550D-03 0.18514750D-03 0.27530207D-03 0.18993984D-03 0.27885388D-03 0.19485610D-03 0.28245151D-03 0.19989949D-03 0.28609555D-03 0.20507327D-03 0.28978661D-03 0.21038083D-03 0.29352529D-03 0.21582561D-03 0.29731220D-03 0.22141115D-03 0.30114797D-03 0.22714108D-03 0.30503322D-03 0.23301915D-03 0.30896861D-03 0.23904915D-03 0.31295476D-03 0.24523503D-03 0.31699234D-03 0.25158080D-03 0.32108201D-03 0.25809058D-03 0.32522445D-03 0.26476861D-03 0.32942033D-03 0.27161923D-03 0.33367034D-03 0.27864689D-03 0.33797518D-03 0.28585616D-03 0.34233557D-03 0.29325172D-03 0.34675220D-03 0.30083838D-03 0.35122582D-03 0.30862106D-03 0.35575716D-03 0.31660483D-03 0.36034695D-03 0.32479486D-03 0.36499597D-03 0.33319648D-03 0.36970496D-03 0.34181513D-03 0.37447470D-03 0.35065643D-03 0.37930598D-03 0.35972610D-03 0.38419959D-03 0.36903003D-03 0.38915634D-03 0.37857426D-03 0.39417703D-03 0.38836498D-03 0.39926250D-03 0.39840856D-03 0.40441358D-03 0.40871149D-03 0.40963112D-03 0.41928047D-03 0.41491597D-03 0.43012235D-03 0.42026900D-03 0.44124415D-03 0.42569110D-03 0.45265310D-03 0.43118315D-03 0.46435659D-03 0.43674605D-03 0.47636220D-03 0.44238072D-03 0.48867771D-03 0.44808809D-03 0.50131110D-03 0.45386909D-03 0.51427057D-03 0.45972468D-03 0.52756450D-03 0.46565581D-03 0.54120151D-03 0.47166346D-03 0.55519042D-03 0.47774862D-03 0.56954029D-03 0.48391229D-03 0.58426042D-03 0.49015548D-03 0.59936033D-03 0.49647921D-03 0.61484979D-03 0.50288453D-03 0.63073883D-03 0.50937249D-03 0.64703772D-03 0.51594415D-03 0.66375702D-03 0.52260060D-03 0.68090752D-03 0.52934293D-03 0.69850033D-03 0.53617224D-03 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0.87340141D-05 0.16807817D+01 0.70007289D-05 0.17024662D+01 0.55949730D-05 0.17244306D+01 0.44582378D-05 0.17466783D+01 0.35417992D-05 0.17692131D+01 0.28052072D-05 0.17920385D+01 0.22149857D-05 0.18151585D+01 0.17435180D-05 0.18385767D+01 0.13680937D-05 0.18622971D+01 0.10700976D-05 0.18863235D+01 0.83432110D-06 0.19106599D+01 0.64837960D-06 0.19353102D+01 0.50222184D-06 0.19602786D+01 0.38771778D-06 0.19855691D+01 0.29831378D-06 0.20111859D+01 0.22874510D-06 0.20371332D+01 0.17479718D-06 0.20634153D+01 0.13310801D-06 0.20900364D+01 0.10100520D-06 0.21170010D+01 0.76372210D-07 0.21443134D+01 0.57538827D-07 0.21719783D+01 0.43191826D-07 0.22000000D+01 0.32302613D-07 0.22283833D+01 0.24068478D-07 0.22571327D+01 0.17865431D-07 0.22862531D+01 0.13210251D-07 0.23157492D+01 0.97301566D-08 0.23456258D+01 0.71386810D-08 0.23758878D+01 0.52165510D-08 0.24065403D+01 0.37965921D-08 0.24375883D+01 0.27518629D-08 0.24690368D+01 0.19863652D-08 0.25008910D+01 0.14278009D-08 0.25331562D+01 0.10219484D-08 0.25658377D+01 0.72831504D-09 0.25989408D+01 0.51679050D-09 0.26324710D+01 0.36508196D-09 0.26664338D+01 0.25675696D-09 0.27008348D+01 0.17975678D-09 0.27356796D+01 0.12527213D-09 0.27709739D+01 0.86896973D-10 0.28067236D+01 0.59994383D-10 0.28429345D+01 0.41223718D-10 0.28796126D+01 0.28189639D-10 0.29167639D+01 0.19182864D-10 0.29543944D+01 0.12989605D-10 0.29925105D+01 0.87521743D-11 0.30311184D+01 0.58675347D-11 0.30702243D+01 0.39138353D-11 0.31098347D+01 0.25974822D-11 0.31499562D+01 0.17152023D-11 0.31905954D+01 0.11269938D-11 0.32317588D+01 0.73695011D-12 0.32734533D+01 0.47971861D-12 0.33156857D+01 0.31102854D-12 0.33584630D+01 0.20101445D-12 0.34017921D+01 0.12943615D-12 0.34456803D+01 0.83914127D-13 0.34901347D+01 0.53418658D-13 0.35351626D+01 0.33519248D-13 0.35807715D+01 0.20906644D-13 0.36269688D+01 0.12960729D-13 0.36737620D+01 0.79853785D-14 ENERGIE (R4) (R2) (R) (R-1) (R-3) 1S -1.3395159E+01 1.3444746E-02 7.1406715E-02 2.2970313E-01 6.6420575E+00 0 ET=-3.3827448E+01 EC= 5.4476692E+01 EE= 8.2133634E+00 EX=-3.5286986E+00 EN=-9.2988805E+01