NORB, SHIFT 21 0.000000000000000E+000 1 U 2+ 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 0.0000/92 ET LE PAS A 0.0168 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 -2.1160000E+03 2S 2.00 -5.2900000E+02 2P* 2.00 -5.2900000E+02 2P 4.00 -5.2900000E+02 3S 2.00 -2.3511111E+02 3P* 2.00 -2.3511111E+02 3P 4.00 -2.3511111E+02 3D* 4.00 -2.3511111E+02 3D 6.00 -2.3511111E+02 4S 2.00 -1.3225000E+02 4P* 2.00 -1.3225000E+02 4P 4.00 -1.3225000E+02 4D* 4.00 -1.3225000E+02 4D 6.00 -1.3225000E+02 5S 2.00 -8.4640000E+01 5P* 2.00 -8.4640000E+01 5P 4.00 -8.4640000E+01 4F* 6.00 -1.3225000E+02 4F 8.00 -1.3225000E+02 5D* 4.00 -8.4640000E+01 5D 6.00 -8.4640000E+01 0 LE PROCEDE DE PRATT EST UTILISE 1 U 2+ POTENTIEL DE DEPART -.184E+08 -.181E+08 -.178E+08 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eigenwert von 19 Zustand -12.8125897000883 eigenwert von 20 Zustand -3.14020979528810 eigenwert von 21 Zustand -2.84251087574998 1 8.10E+00 1.272496E+00 -3.673544E+00 -1.177499E+01 1.01E+00 -1.00E+00 0.000000E+00 1.002896E+00 NOMBRE D ITERATIONS SUPERIEUR A 1 1 U 2+ RADII AND CHARGE DENS. 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-7.9432087E+02 2.6527884E-05 3.8518371E-03 5.6485562E-02 3.1090019E+01 2P* -7.6568672E+02 1.5198163E-05 2.6561414E-03 4.5758884E-02 3.0965418E+01 2P -6.2494257E+02 2.8718714E-05 3.8219380E-03 5.5994803E-02 2.2786791E+01 3.5328909E+04 3S -2.0001630E+02 9.4408068E-04 2.4923506E-02 1.4709736E-01 1.1303031E+01 3P* -1.8705184E+02 8.0179528E-04 2.2404709E-02 1.3822915E-01 1.1191309E+01 3P -1.5462122E+02 1.2748424E-03 2.8533818E-02 1.5664815E-01 9.0299309E+00 8.7623132E+03 3D* -1.3418744E+02 8.0719940E-04 2.1412150E-02 1.3507596E-01 8.9331843E+00 1.5590344E+03 3D -1.2761250E+02 9.2176211E-04 2.3041636E-02 1.4051046E-01 8.4976250E+00 1.1998005E+03 4S -5.0480912E+01 1.9181320E-02 1.1565452E-01 3.1987537E-01 4.8413196E+00 4P* -4.4649174E+01 1.9563730E-02 1.1545016E-01 3.1830600E-01 4.7255661E+00 4P -3.6194356E+01 2.9836915E-02 1.4302123E-01 3.5482332E-01 3.9827607E+00 2.3103785E+03 4D* -2.6935232E+01 3.1360935E-02 1.4251670E-01 3.5163939E-01 3.8024443E+00 3.8542603E+02 4D -2.5381362E+01 3.5245865E-02 1.5129333E-01 3.6258768E-01 3.6496092E+00 2.8868402E+02 5S -1.0703050E+01 3.4765133E-01 4.9796727E-01 6.6740347E-01 2.1456410E+00 5P* -8.4432532E+00 4.1873801E-01 5.4168951E-01 6.9456349E-01 2.0323443E+00 5P -6.4424711E+00 6.4308942E-01 6.7090879E-01 7.7323080E-01 1.7584857E+00 5.4496240E+02 4F* -1.3217376E+01 3.7751235E-02 1.4523744E-01 3.5204129E-01 3.3822692E+00 7.1158264E+01 4F -1.2812590E+01 3.9958605E-02 1.4959772E-01 3.5746250E-01 3.3248200E+00 6.6598112E+01 5D* -3.1402098E+00 1.0959667E+00 8.5171989E-01 8.6605916E-01 1.5371543E+00 7.5150783E+01 5D -2.8425109E+00 1.2467136E+00 9.0741117E-01 8.9388368E-01 1.4803804E+00 5.5543858E+01 0 ET=-2.7271559E+04 EC= 3.5095198E+04 EE= 9.7223009E+03 EX=-4.4573752E+02 EN=-7.1643320E+04 1 U 2+ 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 -0.0000001 4D* 3D* 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DEMAX DPMAX PN-1 PN eigenwert von 1 Zustand -18.1224162517522 1 7.22E+00 1.881842E-01 -2.864653E+01 -3.586582E+01 1.33E-01 -1.00E+00 0.000000E+00 1.000041E+00 NOMBRE D ITERATIONS SUPERIEUR A 1 1 O 2- RADII AND CHARGE DENS. ALTERNATELY 0.10000000D-03 0.38212170D-04 0.10128837D-03 0.39200595D-04 0.10259333D-03 0.40214576D-04 0.10391511D-03 0.41254774D-04 0.10525391D-03 0.42321866D-04 0.10660997D-03 0.43416546D-04 0.10798350D-03 0.44539529D-04 0.10937472D-03 0.45691544D-04 0.11078386D-03 0.46873343D-04 0.11221117D-03 0.48085694D-04 0.11365686D-03 0.49329387D-04 0.11512117D-03 0.50605232D-04 0.11660435D-03 0.51914059D-04 0.11810664D-03 0.53256720D-04 0.11962829D-03 0.54634089D-04 0.12116954D-03 0.56047063D-04 0.12273065D-03 0.57496561D-04 0.12431187D-03 0.58983527D-04 0.12591346D-03 0.60508929D-04 0.12753568D-03 0.62073759D-04 0.12917881D-03 0.63679036D-04 0.13084310D-03 0.65325804D-04 0.13252884D-03 0.67015134D-04 0.13423630D-03 0.68748127D-04 0.13596575D-03 0.70525910D-04 0.13771749D-03 0.72349638D-04 0.13949179D-03 0.74220499D-04 0.14128896D-03 0.76139710D-04 0.14310928D-03 0.78108519D-04 0.14495305D-03 0.80128207D-04 0.14682057D-03 0.82200087D-04 0.14871216D-03 0.84325508D-04 0.15062811D-03 0.86505850D-04 0.15256876D-03 0.88742533D-04 0.15453440D-03 0.91037010D-04 0.15652537D-03 0.93390773D-04 0.15854199D-03 0.95805354D-04 0.16058459D-03 0.98282322D-04 0.16265350D-03 0.10082329D-03 0.16474908D-03 0.10342990D-03 0.16687165D-03 0.10610386D-03 0.16902156D-03 0.10884690D-03 0.17119918D-03 0.11166080D-03 0.17340485D-03 0.11454739D-03 0.17563894D-03 0.11750856D-03 0.17790181D-03 0.12054622D-03 0.18019384D-03 0.12366234D-03 0.18251539D-03 0.12685896D-03 0.18486686D-03 0.13013814D-03 0.18724862D-03 0.13350203D-03 0.18966107D-03 0.13695280D-03 0.19210459D-03 0.14049269D-03 0.19457960D-03 0.14412401D-03 0.19708650D-03 0.14784911D-03 0.19962570D-03 0.15167041D-03 0.20219760D-03 0.15559040D-03 0.20480265D-03 0.15961161D-03 0.20744126D-03 0.16373667D-03 0.21011386D-03 0.16796824D-03 0.21282089D-03 0.17230908D-03 0.21556280D-03 0.17676200D-03 0.21834004D-03 0.18132989D-03 0.22115306D-03 0.18601572D-03 0.22400232D-03 0.19082252D-03 0.22688829D-03 0.19575342D-03 0.22981144D-03 0.20081162D-03 0.23277225D-03 0.20600040D-03 0.23577121D-03 0.21132312D-03 0.23880881D-03 0.21678323D-03 0.24188554D-03 0.22238428D-03 0.24500191D-03 0.22812991D-03 0.24815843D-03 0.23402383D-03 0.25135561D-03 0.24006986D-03 0.25459399D-03 0.24627193D-03 0.25787410D-03 0.25263407D-03 0.26119646D-03 0.25916038D-03 0.26456162D-03 0.26585510D-03 0.26797014D-03 0.27272258D-03 0.27142258D-03 0.27976726D-03 0.27491949D-03 0.28699370D-03 0.27846146D-03 0.29440659D-03 0.28204907D-03 0.30201073D-03 0.28568289D-03 0.30981105D-03 0.28936353D-03 0.31781259D-03 0.29309159D-03 0.32602054D-03 0.29686768D-03 0.33444022D-03 0.30069242D-03 0.34307707D-03 0.30456644D-03 0.35193669D-03 0.30849037D-03 0.36102481D-03 0.31246485D-03 0.37034731D-03 0.31649054D-03 0.37991023D-03 0.32056810D-03 0.38971976D-03 0.32469819D-03 0.39978224D-03 0.32888149D-03 0.41010417D-03 0.33311869D-03 0.42069225D-03 0.33741047D-03 0.43155331D-03 0.34175755D-03 0.44269438D-03 0.34616064D-03 0.45412266D-03 0.35062045D-03 0.46584554D-03 0.35513773D-03 0.47787060D-03 0.35971320D-03 0.49020561D-03 0.36434762D-03 0.50285854D-03 0.36904175D-03 0.51583757D-03 0.37379636D-03 0.52915107D-03 0.37861222D-03 0.54280767D-03 0.38349013D-03 0.55681616D-03 0.38843089D-03 0.57118560D-03 0.39343530D-03 0.58592526D-03 0.39850418D-03 0.60104467D-03 0.40363838D-03 0.61655358D-03 0.40883871D-03 0.63246199D-03 0.41410605D-03 0.64878018D-03 0.41944125D-03 0.66551868D-03 0.42484519D-03 0.68268827D-03 0.43031875D-03 0.70030003D-03 0.43586283D-03 0.71836533D-03 0.44147834D-03 0.73689580D-03 0.44716619D-03 0.75590339D-03 0.45292733D-03 0.77540036D-03 0.45876269D-03 0.79539926D-03 0.46467323D-03 0.81591299D-03 0.47065992D-03 0.83695475D-03 0.47672374D-03 0.85853810D-03 0.48286568D-03 0.88067693D-03 0.48908676D-03 0.90338551D-03 0.49538799D-03 0.92667844D-03 0.50177040D-03 0.95057072D-03 0.50823503D-03 0.97507772D-03 0.51478296D-03 0.10002152D-02 0.52141525D-03 0.10259994D-02 0.52813298D-03 0.10524467D-02 0.53493726D-03 0.10795744D-02 0.54182921D-03 0.11073997D-02 0.54880995D-03 0.11359405D-02 0.55588063D-03 0.11652153D-02 0.56304241D-03 0.11952427D-02 0.57029645D-03 0.12260422D-02 0.57764396D-03 0.12576334D-02 0.58508612D-03 0.12900366D-02 0.59262417D-03 0.13232727D-02 0.60025934D-03 0.13573630D-02 0.60799288D-03 0.13923293D-02 0.61582605D-03 0.14281941D-02 0.62376014D-03 0.14649803D-02 0.63179645D-03 0.15027116D-02 0.63993630D-03 0.15414121D-02 0.64818102D-03 0.15811066D-02 0.65653196D-03 0.16218206D-02 0.66499049D-03 0.16635801D-02 0.67355800D-03 0.17064119D-02 0.68223589D-03 0.17503433D-02 0.69102559D-03 0.17954026D-02 0.69992852D-03 0.18416184D-02 0.70894616D-03 0.18890205D-02 0.71807998D-03 0.19376390D-02 0.72733148D-03 0.19875050D-02 0.73670217D-03 0.20386505D-02 0.74619358D-03 0.20911081D-02 0.75580729D-03 0.21449113D-02 0.76554485D-03 0.22000945D-02 0.77540787D-03 0.22566929D-02 0.78539795D-03 0.23147425D-02 0.79551675D-03 0.23742805D-02 0.80576592D-03 0.24353447D-02 0.81614713D-03 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0.26855841D-10 0.25303145D+01 0.18212508D-10 0.25629142D+01 0.12289462D-10 0.25959339D+01 0.82508788D-11 0.26293790D+01 0.55111667D-11 0.26632550D+01 0.36621349D-11 0.26975675D+01 0.24207153D-11 0.27323220D+01 0.15916315D-11 0.27675243D+01 0.10408817D-11 0.28031801D+01 0.67700320D-12 0.28392954D+01 0.43790606D-12 0.28758759D+01 0.28167135D-12 0.29129277D+01 0.18015528D-12 0.29504568D+01 0.11456875D-12 0.29884695D+01 0.72439344D-13 0.30269719D+01 0.45535494D-13 0.30659704D+01 0.28456229D-13 0.31054713D+01 0.17678766D-13 0.31454811D+01 0.10919127D-13 0.31860064D+01 0.67055387D-14 0.32270538D+01 0.40952992D-14 0.32686301D+01 0.24888836D-14 0.33107420D+01 0.15057474D-14 0.33533965D+01 0.90756309D-15 0.33966005D+01 0.54992093D-15 0.34403611D+01 0.32748771D-15 0.34846855D+01 0.19207396D-15 0.35295810D+01 0.11188104D-15 0.35750549D+01 0.64717323D-16 0.36211147D+01 0.37172493D-16 ENERGIE (R4) (R2) (R) (R-1) (R-3) 1S -1.8122416E+01 7.5989021E-03 5.3799297E-02 1.9950647E-01 7.6362320E+00 0 ET=-4.4343001E+01 EC= 7.2445192E+01 EE= 9.4514934E+00 EX=-4.0599747E+00 EN=-1.2217971E+02