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 0.0130 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 -2.3040000E+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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-.850E-01 -.839E-01 -.828E-01 -.817E-01 -.807E-01 -.796E-01 -.786E-01 -.776E-01 -.766E-01 -.756E-01 -.746E-01 -.737E-01 -.727E-01 -.718E-01 -.708E-01 -.699E-01 -.690E-01 -.681E-01 1 Cm ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN eigenwert von 1 Zustand -4725.40873398832 eigenwert von 2 Zustand -896.594315293800 eigenwert von 3 Zustand -865.397917864850 eigenwert von 4 Zustand -691.125656435351 eigenwert von 5 Zustand -229.004374062131 eigenwert von 6 Zustand -214.884096408816 eigenwert von 7 Zustand -174.276071555457 eigenwert von 8 Zustand -152.415393856026 eigenwert von 9 Zustand -144.389544874993 eigenwert von 10 Zustand -59.3960981332629 eigenwert von 11 Zustand -52.9691028919246 eigenwert von 12 Zustand -42.1501689836834 eigenwert von 13 Zustand -32.0735104621681 eigenwert von 14 Zustand -30.1157603849090 eigenwert von 15 Zustand -13.0340032091145 eigenwert von 16 Zustand -10.4595308484619 eigenwert von 17 Zustand -7.75711827624813 eigenwert von 18 Zustand -16.8439608323586 eigenwert von 19 Zustand -16.3152599646109 eigenwert von 20 Zustand -4.01035692802533 eigenwert von 21 Zustand -3.60690673435035 1 1.17E+01 1.168651E+00 -4.496324E+00 -1.623420E+01 1.05E+00 -1.00E+00 0.000000E+00 1.021440E+00 NOMBRE D ITERATIONS SUPERIEUR A 1 1 Cm RADII AND CHARGE DENS. 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0.23598485D+01 0.15343312D-03 0.24030037D+01 0.15543650D-03 0.24469356D+01 0.15746605D-03 0.24916578D+01 0.15952210D-03 0.25371840D+01 0.16160499D-03 0.25835284D+01 0.16371508D-03 0.26307052D+01 0.16585271D-03 0.26787289D+01 0.16801827D-03 0.27276143D+01 0.17021209D-03 0.27773762D+01 0.17243456D-03 0.28280301D+01 0.17468605D-03 0.28795912D+01 0.17696694D-03 0.29320754D+01 0.17927761D-03 0.29854987D+01 0.18161845D-03 0.30398773D+01 0.18398986D-03 0.30952276D+01 0.18639223D-03 0.31515666D+01 0.18882596D-03 0.32089112D+01 0.19129148D-03 0.32672788D+01 0.19378918D-03 0.33266869D+01 0.19631950D-03 0.33871535D+01 0.19888286D-03 0.34486966D+01 0.20147969D-03 0.35113349D+01 0.20411042D-03 0.35750870D+01 0.20677551D-03 0.36399719D+01 0.20947539D-03 0.37060091D+01 0.21221053D-03 0.37732182D+01 0.21498137D-03 0.38416192D+01 0.21778840D-03 0.39112323D+01 0.22063208D-03 0.39820781D+01 0.22351289D-03 0.40541777D+01 0.22643131D-03 0.41275521D+01 0.22938784D-03 0.42022231D+01 0.23238297D-03 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-8.9659432E+02 2.0586081E-05 3.3808809E-03 5.2826293E-02 3.4004747E+01 2P* -8.6539792E+02 1.1638750E-05 2.3089244E-03 4.2537779E-02 3.3849620E+01 2P -6.9112566E+02 2.3696319E-05 3.4697855E-03 5.3340519E-02 2.3941120E+01 4.1277216E+04 3S -2.2900437E+02 7.3163684E-04 2.1918438E-02 1.3785439E-01 1.2292878E+01 3P* -2.1488410E+02 6.1637279E-04 1.9614521E-02 1.2921985E-01 1.2172278E+01 3P -1.7427607E+02 1.0332734E-03 2.5688576E-02 1.4859189E-01 9.5443275E+00 1.0430123E+04 3D* -1.5241539E+02 6.4637127E-04 1.9164794E-02 1.2778295E-01 9.4494509E+00 1.8648615E+03 3D -1.4438954E+02 7.4720712E-04 2.0766112E-02 1.3342365E-01 8.9451065E+00 1.3982340E+03 4S -5.9396098E+01 1.4534381E-02 1.0073621E-01 2.9846569E-01 5.2711188E+00 4P* -5.2969103E+01 1.4655263E-02 9.9996013E-02 2.9615113E-01 5.1524466E+00 4P -4.2150169E+01 2.3299521E-02 1.2658034E-01 3.3380650E-01 4.2495621E+00 2.8180515E+03 4D* -3.2073510E+01 2.3816569E-02 1.2452018E-01 3.2875186E-01 4.0746972E+00 4.7738887E+02 4D -3.0115760E+01 2.6984581E-02 1.3276397E-01 3.3976577E-01 3.8970599E+00 3.4773354E+02 5S -1.3034003E+01 2.4754865E-01 4.2069505E-01 6.1330432E-01 2.3709010E+00 5P* -1.0459531E+01 2.9158538E-01 4.5269483E-01 6.3479810E-01 2.2563616E+00 5P -7.7571183E+00 4.6834888E-01 5.7324263E-01 7.1459476E-01 1.9158640E+00 7.0078822E+02 4F* -1.6843961E+01 2.6683469E-02 1.2322402E-01 3.2502424E-01 3.6469842E+00 8.8196102E+01 4F -1.6315260E+01 2.8324513E-02 1.2714573E-01 3.3035493E-01 3.5803532E+00 8.2062213E+01 5D* -4.0103569E+00 7.5187999E-01 7.0713752E-01 7.8909279E-01 1.6970573E+00 1.0030886E+02 5D -3.6069067E+00 8.6518719E-01 7.5759754E-01 8.1673547E-01 1.6279277E+00 7.1861261E+01 0 ET=-3.0107749E+04 EC= 4.0410755E+04 EE= 1.0417059E+04 EX=-4.7729395E+02 EN=-8.0458270E+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 -9.28451117813873 1 3.72E+00 2.829237E-01 -1.285171E+01 -1.657499E+01 3.16E-02 -1.00E+00 0.000000E+00 1.001234E+00 NOMBRE D ITERATIONS SUPERIEUR A 1 1 C RADII AND CHARGE DENS. ALTERNATELY 0.10000000D-03 0.15432235D-04 0.10129015D-03 0.15832363D-04 0.10259694D-03 0.16242863D-04 0.10392060D-03 0.16664002D-04 0.10526133D-03 0.17096058D-04 0.10661935D-03 0.17539311D-04 0.10799490D-03 0.17994053D-04 0.10938820D-03 0.18460581D-04 0.11079947D-03 0.18939201D-04 0.11222894D-03 0.19430225D-04 0.11367686D-03 0.19933975D-04 0.11514346D-03 0.20450781D-04 0.11662899D-03 0.20980981D-04 0.11813367D-03 0.21524921D-04 0.11965777D-03 0.22082958D-04 0.12120154D-03 0.22655457D-04 0.12276522D-03 0.23242792D-04 0.12434907D-03 0.23845348D-04 0.12595336D-03 0.24463519D-04 0.12757834D-03 0.25097709D-04 0.12922429D-03 0.25748333D-04 0.13089148D-03 0.26415817D-04 0.13258018D-03 0.27100597D-04 0.13429066D-03 0.27803121D-04 0.13602321D-03 0.28523850D-04 0.13777811D-03 0.29263253D-04 0.13955565D-03 0.30021816D-04 0.14135612D-03 0.30800033D-04 0.14317983D-03 0.31598414D-04 0.14502706D-03 0.32417481D-04 0.14689813D-03 0.33257770D-04 0.14879333D-03 0.34119830D-04 0.15071299D-03 0.35004224D-04 0.15265741D-03 0.35911532D-04 0.15462691D-03 0.36842345D-04 0.15662183D-03 0.37797274D-04 0.15864249D-03 0.38776941D-04 0.16068921D-03 0.39781988D-04 0.16276234D-03 0.40813072D-04 0.16486222D-03 0.41870866D-04 0.16698918D-03 0.42956062D-04 0.16914359D-03 0.44069369D-04 0.17132580D-03 0.45211515D-04 0.17353615D-03 0.46383246D-04 0.17577503D-03 0.47585328D-04 0.17804279D-03 0.48818547D-04 0.18033980D-03 0.50083708D-04 0.18266646D-03 0.51381638D-04 0.18502312D-03 0.52713185D-04 0.18741020D-03 0.54079219D-04 0.18982807D-03 0.55480633D-04 0.19227713D-03 0.56918342D-04 0.19475779D-03 0.58393285D-04 0.19727046D-03 0.59906425D-04 0.19981554D-03 0.61458751D-04 0.20239346D-03 0.63051278D-04 0.20500463D-03 0.64685044D-04 0.20764950D-03 0.66361116D-04 0.21032849D-03 0.68080590D-04 0.21304204D-03 0.69844588D-04 0.21579060D-03 0.71654262D-04 0.21857462D-03 0.73510793D-04 0.22139455D-03 0.75415394D-04 0.22425087D-03 0.77369307D-04 0.22714404D-03 0.79373808D-04 0.23007454D-03 0.81430206D-04 0.23304284D-03 0.83539842D-04 0.23604944D-03 0.85704094D-04 0.23909483D-03 0.87924374D-04 0.24217951D-03 0.90202130D-04 0.24530398D-03 0.92538850D-04 0.24846877D-03 0.94936057D-04 0.25167439D-03 0.97395315D-04 0.25492136D-03 0.99918229D-04 0.25821022D-03 0.10250645D-03 0.26154152D-03 0.10516165D-03 0.26491579D-03 0.10788558D-03 0.26833360D-03 0.11068000D-03 0.27179550D-03 0.11354675D-03 0.27530207D-03 0.11648768D-03 0.27885388D-03 0.11950473D-03 0.28245151D-03 0.12259984D-03 0.28609555D-03 0.12577505D-03 0.28978661D-03 0.12903242D-03 0.29352529D-03 0.13237408D-03 0.29731220D-03 0.13580219D-03 0.30114797D-03 0.13931901D-03 0.30503322D-03 0.14292681D-03 0.30896861D-03 0.14662795D-03 0.31295476D-03 0.15042485D-03 0.31699234D-03 0.15431996D-03 0.32108201D-03 0.15831584D-03 0.32522445D-03 0.16241509D-03 0.32942033D-03 0.16662036D-03 0.33367034D-03 0.17093441D-03 0.33797518D-03 0.17536004D-03 0.34233557D-03 0.17990013D-03 0.34675220D-03 0.18455765D-03 0.35122582D-03 0.18933561D-03 0.35575716D-03 0.19423713D-03 0.36034695D-03 0.19926541D-03 0.36499597D-03 0.20442371D-03 0.36970496D-03 0.20971538D-03 0.37447470D-03 0.21514388D-03 0.37930598D-03 0.22071273D-03 0.38419959D-03 0.22642556D-03 0.38915634D-03 0.23228608D-03 0.39417703D-03 0.23829811D-03 0.39926250D-03 0.24446554D-03 0.40441358D-03 0.25079240D-03 0.40963112D-03 0.25728280D-03 0.41491597D-03 0.26394095D-03 0.42026900D-03 0.27077118D-03 0.42569110D-03 0.27777794D-03 0.43118315D-03 0.28496577D-03 0.43674605D-03 0.29233934D-03 0.44238072D-03 0.29990345D-03 0.44808809D-03 0.30766301D-03 0.45386909D-03 0.31562305D-03 0.45972468D-03 0.32378875D-03 0.46565581D-03 0.33216541D-03 0.47166346D-03 0.34075846D-03 0.47774862D-03 0.34957350D-03 0.48391229D-03 0.35861622D-03 0.49015548D-03 0.36789252D-03 0.49647921D-03 0.37740839D-03 0.50288453D-03 0.38717002D-03 0.50937249D-03 0.39718375D-03 0.51594415D-03 0.40745605D-03 0.52260060D-03 0.41799360D-03 0.52934293D-03 0.42880323D-03 0.53617224D-03 0.43989194D-03 0.54308966D-03 0.45126693D-03 0.55009632D-03 0.46293556D-03 0.55719338D-03 0.47490539D-03 0.56438200D-03 0.48718419D-03 0.57166337D-03 0.49977990D-03 0.57903868D-03 0.51270068D-03 0.58650914D-03 0.52595490D-03 0.59407598D-03 0.53955114D-03 0.60174044D-03 0.55349820D-03 0.60950379D-03 0.56780511D-03 0.61736729D-03 0.58248112D-03 0.62533225D-03 0.59753574D-03 0.63339996D-03 0.61297869D-03 0.64157176D-03 0.62881998D-03 0.64984899D-03 0.64506983D-03 0.65823301D-03 0.66173876D-03 0.66672520D-03 0.67883754D-03 0.67532694D-03 0.69637722D-03 0.68403966D-03 0.71436913D-03 0.69286479D-03 0.73282490D-03 0.70180378D-03 0.75175645D-03 0.71085809D-03 0.77117600D-03 0.72002922D-03 0.79109609D-03 0.72931866D-03 0.81152958D-03 0.73872796D-03 0.83248965D-03 0.74825865D-03 0.85398982D-03 0.75791230D-03 0.87604398D-03 0.76769049D-03 0.89866633D-03 0.77759484D-03 0.92187147D-03 0.78762697D-03 0.94567435D-03 0.79778853D-03 0.97009032D-03 0.80808119D-03 0.99513511D-03 0.81850664D-03 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0.60168779D-07 0.25658377D+01 0.45389891D-07 0.25989408D+01 0.34116946D-07 0.26324710D+01 0.25549608D-07 0.26664338D+01 0.19062565D-07 0.27008348D+01 0.14169069D-07 0.27356796D+01 0.10491656D-07 0.27709739D+01 0.77387279D-08 0.28067236D+01 0.56858873D-08 0.28429345D+01 0.41611269D-08 0.28796126D+01 0.30331197D-08 0.29167639D+01 0.22019998D-08 0.29543944D+01 0.15921339D-08 0.29925105D+01 0.11464767D-08 0.30311184D+01 0.82218189D-09 0.30702243D+01 0.58720335D-09 0.31098347D+01 0.41767538D-09 0.31499562D+01 0.29590124D-09 0.31905954D+01 0.20881596D-09 0.32317588D+01 0.14681651D-09 0.32734533D+01 0.10288008D-09 0.33156857D+01 0.71880895D-10 0.33584630D+01 0.50140996D-10 0.34017921D+01 0.34847058D-10 0.34456803D+01 0.24423539D-10 0.34901347D+01 0.16792660D-10 0.35351626D+01 0.11392133D-10 0.35807715D+01 0.76898266D-11 0.36269688D+01 0.51644717D-11 0.36737620D+01 0.34506801D-11 ENERGIE (R4) (R2) (R) (R-1) (R-3) 1S -9.2845112E+00 2.6465365E-02 9.9865722E-02 2.7140201E-01 5.6331063E+00 0 ET=-2.4529274E+01 EC= 3.9100752E+01 EE= 6.9567526E+00 EX=-2.9895034E+00 EN=-6.7597275E+01