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-.141E+00 1 Ba ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN eigenwert von 1 Zustand -1367.66294324363 eigenwert von 2 Zustand -215.654342217594 eigenwert von 3 Zustand -203.100658103964 eigenwert von 4 Zustand -189.071698128692 eigenwert von 5 Zustand -45.1165470372304 eigenwert von 6 Zustand -39.8501196894108 eigenwert von 7 Zustand -37.1384060076306 eigenwert von 8 Zustand -27.9037069835204 eigenwert von 9 Zustand -27.3257035449220 eigenwert von 10 Zustand -8.43919139804199 eigenwert von 11 Zustand -6.52514563585536 eigenwert von 12 Zustand -5.96006802092518 eigenwert von 13 Zustand -2.83519846272357 eigenwert von 14 Zustand -2.73916528401301 1 5.47E+00 1.201157E+00 -3.679412E+00 -9.153810E+00 9.44E-01 -1.00E+00 0.000000E+00 1.013648E+00 NOMBRE D ITERATIONS SUPERIEUR A 1 1 Ba RADII AND CHARGE DENS. 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-2.1565434E+02 3.4576462E-04 1.4148045E-02 1.0928845E-01 1.4253390E+01 2P* -2.0310066E+02 2.1884859E-04 1.0409446E-02 9.1930971E-02 1.4234471E+01 2P -1.8907170E+02 2.6860218E-04 1.1680688E-02 9.7926464E-02 1.2989423E+01 6.2946268E+03 3S -4.5116547E+01 1.4381358E-02 9.7306553E-02 2.9161033E-01 5.1211251E+00 3P* -3.9850120E+01 1.3513170E-02 9.2118789E-02 2.8153122E-01 5.0325953E+00 3P -3.7138406E+01 1.5795353E-02 9.9855105E-02 2.9343440E-01 4.7239684E+00 1.2470193E+03 3D* -2.7903707E+01 1.2380269E-02 8.2610096E-02 2.6438078E-01 4.5846709E+00 2.0254895E+02 3D -2.7325704E+01 1.2997962E-02 8.4822421E-02 2.6812355E-01 4.5058770E+00 1.8548906E+02 4S -8.4391914E+00 3.8343532E-01 5.1262506E-01 6.7390534E-01 2.1023201E+00 4P* -6.5251456E+00 4.5894159E-01 5.5267280E-01 6.9694466E-01 1.9968138E+00 4P -5.9600680E+00 5.3463902E-01 5.9642632E-01 7.2413326E-01 1.8965974E+00 2.6062390E+02 4D* -2.8351985E+00 8.8923159E-01 7.3421757E-01 7.9480455E-01 1.6700358E+00 3.4342659E+01 4D -2.7391653E+00 9.3521665E-01 7.5270117E-01 8.0478292E-01 1.6451733E+00 3.1167866E+01 0 ET=-7.8267358E+03 EC= 8.9194280E+03 EE= 2.8825928E+03 EX=-1.8174116E+02 EN=-1.9447015E+04 1 Ba 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 NORB, SHIFT 5 0.000000000000000E+000 1 Fe 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 0.0001/26 ET LE PAS A 0.0138 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 -1.6900000E+02 2S 2.00 -4.2250000E+01 2P* 2.00 -4.2250000E+01 2P 4.00 -4.2250000E+01 3S 2.00 -1.8777778E+01 0 LE PROCEDE DE PRATT EST UTILISE 1 Fe 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-.943E-01 -.930E-01 -.917E-01 -.905E-01 -.892E-01 -.880E-01 -.868E-01 -.856E-01 -.845E-01 -.833E-01 -.821E-01 -.810E-01 -.799E-01 -.788E-01 -.777E-01 -.767E-01 -.756E-01 -.746E-01 -.736E-01 -.725E-01 -.716E-01 -.706E-01 -.696E-01 1 Fe ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN eigenwert von 1 Zustand -256.640284819802 eigenwert von 2 Zustand -29.6026354364091 eigenwert von 3 Zustand -25.4537138271559 eigenwert von 4 Zustand -24.9950048407860 eigenwert von 5 Zustand -2.93707596181107 1 1.43E+01 6.172623E-01 -1.002635E+01 -2.429615E+01 8.44E-01 -1.00E+00 0.000000E+00 1.000342E+00 NOMBRE D ITERATIONS SUPERIEUR A 1 1 Fe RADII AND CHARGE DENS. ALTERNATELY 0.50000000D-04 0.48075617D-03 0.50695484D-04 0.49395745D-03 0.51400641D-04 0.50752096D-03 0.52115607D-04 0.52145665D-03 0.52840518D-04 0.53577470D-03 0.53575513D-04 0.55048560D-03 0.54320731D-04 0.56560012D-03 0.55076314D-04 0.58112931D-03 0.55842408D-04 0.59708455D-03 0.56619158D-04 0.61347749D-03 0.57406712D-04 0.63032015D-03 0.58205220D-04 0.64762483D-03 0.59014836D-04 0.66540420D-03 0.59835713D-04 0.68367126D-03 0.60668008D-04 0.70243938D-03 0.61511880D-04 0.72172227D-03 0.62367490D-04 0.74153404D-03 0.63235002D-04 0.76188917D-03 0.64114580D-04 0.78280256D-03 0.65006393D-04 0.80428947D-03 0.65910611D-04 0.82636563D-03 0.66827406D-04 0.84904717D-03 0.67756953D-04 0.87235067D-03 0.68699430D-04 0.89629315D-03 0.69655017D-04 0.92089211D-03 0.70623895D-04 0.94616553D-03 0.71606251D-04 0.97213186D-03 0.72602270D-04 0.99881008D-03 0.73612144D-04 0.10262197D-02 0.74636065D-04 0.10543807D-02 0.75674228D-04 0.10833136D-02 0.76726832D-04 0.11130396D-02 0.77794077D-04 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0.30302451D+01 0.10138641D+01 0.28262574D+01 0.10278087D+01 0.26319405D+01 0.10419450D+01 0.24471846D+01 0.10562758D+01 0.22718493D+01 0.10708037D+01 0.21057662D+01 0.10855313D+01 0.19487416D+01 0.11004616D+01 0.18005591D+01 0.11155972D+01 0.16609823D+01 0.11309409D+01 0.15297575D+01 0.11464957D+01 0.14066158D+01 0.11622645D+01 0.12912758D+01 0.11782501D+01 0.11834462D+01 0.11944556D+01 0.10828275D+01 0.12108840D+01 0.98911429D+00 0.12275383D+01 0.90199762D+00 0.12444217D+01 0.82116643D+00 0.12615373D+01 0.74630954D+00 0.12788883D+01 0.67711721D+00 0.12964779D+01 0.61328272D+00 0.13143095D+01 0.55450369D+00 0.13323863D+01 0.50048336D+00 0.13507118D+01 0.45093174D+00 0.13692893D+01 0.40556657D+00 0.13881223D+01 0.36411422D+00 0.14072143D+01 0.32631044D+00 0.14265690D+01 0.29190095D+00 0.14461898D+01 0.26064198D+00 0.14660805D+01 0.23230059D+00 0.14862447D+01 0.20665496D+00 0.15066863D+01 0.18349456D+00 0.15274091D+01 0.16262016D+00 0.15484169D+01 0.14384382D+00 0.15697136D+01 0.12698875D+00 0.15913032D+01 0.11188915D+00 0.16131898D+01 0.98389953D-01 0.16353773D+01 0.86346522D-01 0.16578701D+01 0.75624316D-01 0.16806722D+01 0.66098525D-01 0.17037879D+01 0.57653669D-01 0.17272216D+01 0.50183184D-01 0.17509775D+01 0.43588990D-01 0.17750602D+01 0.37781057D-01 0.17994742D+01 0.32676954D-01 0.18242239D+01 0.28201415D-01 0.18493140D+01 0.24285888D-01 0.18747492D+01 0.20868107D-01 0.19005342D+01 0.17891663D-01 0.19266739D+01 0.15305591D-01 0.19531731D+01 0.13063965D-01 0.19800368D+01 0.11125506D-01 0.20072699D+01 0.94532434D-02 0.20348776D+01 0.80140820D-02 0.20628651D+01 0.67785175D-02 0.20912374D+01 0.57204939D-02 0.21200000D+01 0.48165986D-02 0.21491582D+01 0.40463831D-02 0.21787174D+01 0.33915606D-02 0.22086832D+01 0.28361188D-02 0.22390611D+01 0.23660700D-02 0.22698568D+01 0.19692235D-02 0.23010761D+01 0.16349798D-02 0.23327248D+01 0.13541457D-02 0.23648087D+01 0.11187666D-02 0.23973340D+01 0.92197709D-03 0.24303066D+01 0.75786636D-03 0.24637327D+01 0.62135870D-03 0.24976185D+01 0.50810656D-03 0.25319704D+01 0.41439590D-03 0.25667948D+01 0.33706228D-03 0.26020981D+01 0.27341674D-03 0.26378870D+01 0.22118064D-03 0.26741681D+01 0.17842831D-03 0.27109482D+01 0.14353697D-03 0.27482342D+01 0.11514299D-03 0.27860331D+01 0.92103760D-04 0.28243518D+01 0.73464681D-04 0.28631975D+01 0.58430599D-04 0.29025775D+01 0.46341153D-04 0.29424992D+01 0.36649601D-04 0.29829699D+01 0.28904667D-04 0.30239972D+01 0.22735042D-04 0.30655889D+01 0.17836193D-04 0.31077525D+01 0.13959135D-04 0.31504961D+01 0.10901065D-04 0.31938276D+01 0.84970499D-05 0.32377551D+01 0.66143407D-05 0.32822867D+01 0.51433035D-05 0.33274308D+01 0.40069364D-05 0.33731958D+01 0.31056509D-05 0.34195903D+01 0.24483060D-05 0.34666228D+01 0.18740214D-05 0.35143023D+01 0.14112867D-05 0.35626375D+01 0.10587345D-05 0.36116375D+01 0.79116371D-06 0.36613115D+01 0.58888327D-06 ENERGIE (R4) (R2) (R) (R-1) (R-3) 3 1 > COR 0.4525529E+00 0.0000000E+00 0.0000000E+00 -0.4525529E+00 1S -4.3005350E+02 1.9990096E-05 2.7862247E-03 4.5495241E-02 3.3470540E+01 2S -5.4119838E+01 4.0677034E-03 4.8424239E-02 2.0250231E-01 7.4162605E+00 2P* -4.8298101E+01 2.8365521E-03 3.7459347E-02 1.7465329E-01 7.3795243E+00 2P -4.6954461E+01 3.0411789E-03 3.8933067E-02 1.7835266E-01 7.1649975E+00 1.0641448E+03 3S -6.4984330E+00 2.7351894E-01 4.1256308E-01 5.9819571E-01 2.3942027E+00 3P* -4.5429190E+00 3.3077134E-01 4.3770583E-01 6.1009719E-01 2.2699381E+00 3P -4.3583985E+00 3.5443361E-01 4.5299112E-01 6.2073094E-01 2.2184138E+00 1.4736333E+02 0 ET=-1.7916985E+03 EC= 2.4806211E+03 EE= 5.1928157E+02 EX=-5.9580295E+01 EN=-4.7320208E+03 1 As 0 INTEGRALES DE RECOUVREMENT 2S 1S 0.0000000 3S 1S 0.0000000 3S 2S 0.0000000 3P* 2P* 0.0000000 3P 2P 0.0000000