NORB, SHIFT 21 0.000000000000000E+000 1 Np 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 0.0001/93 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 -2.1622500E+03 2S 2.00 -5.4056250E+02 2P* 2.00 -5.4056250E+02 2P 4.00 -5.4056250E+02 3S 2.00 -2.4025000E+02 3P* 2.00 -2.4025000E+02 3P 4.00 -2.4025000E+02 3D* 4.00 -2.4025000E+02 3D 6.00 -2.4025000E+02 4S 2.00 -1.3514062E+02 4P* 2.00 -1.3514062E+02 4P 4.00 -1.3514062E+02 4D* 4.00 -1.3514062E+02 4D 6.00 -1.3514062E+02 5S 2.00 -8.6490000E+01 5P* 2.00 -8.6490000E+01 5P 4.00 -8.6490000E+01 4F* 6.00 -1.3514062E+02 4F 8.00 -1.3514062E+02 5D* 4.00 -8.6490000E+01 5D 6.00 -8.6490000E+01 0 LE PROCEDE DE PRATT EST UTILISE 1 Np POTENTIEL DE DEPART -.930E+06 -.918E+06 -.906E+06 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-.226E+00 -.223E+00 -.220E+00 -.217E+00 -.214E+00 -.212E+00 -.209E+00 -.206E+00 -.204E+00 -.201E+00 -.198E+00 -.196E+00 -.193E+00 -.191E+00 -.188E+00 -.186E+00 -.184E+00 -.181E+00 1 Np ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN eigenwert von 1 Zustand -4370.44333788231 eigenwert von 2 Zustand -819.165540248590 eigenwert von 3 Zustand -789.893400083711 eigenwert von 4 Zustand -641.347763037349 eigenwert von 5 Zustand -207.176417010269 eigenwert von 6 Zustand -193.924733629144 eigenwert von 7 Zustand -159.597217209247 eigenwert von 8 Zustand -138.807432438894 eigenwert von 9 Zustand -131.890106025255 eigenwert von 10 Zustand -52.8020593249610 eigenwert von 11 Zustand -46.8222154470585 eigenwert von 12 Zustand -37.8228772115825 eigenwert von 13 Zustand -28.3588299528932 eigenwert von 14 Zustand -26.7104704994859 eigenwert von 15 Zustand -11.4325004404414 eigenwert von 16 Zustand -9.09458382607561 eigenwert von 17 Zustand -6.93295432020005 eigenwert von 18 Zustand -14.2690746275898 eigenwert von 19 Zustand -13.8354166920513 eigenwert von 20 Zustand -3.51654446517267 eigenwert von 21 Zustand -3.19356487030041 1 8.81E+00 1.243768E+00 -4.032068E+00 -1.284687E+01 1.02E+00 -1.00E+00 0.000000E+00 1.008470E+00 NOMBRE D ITERATIONS SUPERIEUR A 1 1 Np RADII AND CHARGE DENS. 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0.18102607D+01 0.15305638D-03 0.18441920D+01 0.15504330D-03 0.18787502D+01 0.15705601D-03 0.19139466D+01 0.15909485D-03 0.19497925D+01 0.16116015D-03 0.19862997D+01 0.16325227D-03 0.20234801D+01 0.16537155D-03 0.20613457D+01 0.16751834D-03 0.20999088D+01 0.16969299D-03 0.21391820D+01 0.17189588D-03 0.21791779D+01 0.17412736D-03 0.22199094D+01 0.17638782D-03 0.22613897D+01 0.17867761D-03 0.23036322D+01 0.18099714D-03 0.23466504D+01 0.18334677D-03 0.23904582D+01 0.18572691D-03 0.24350696D+01 0.18813794D-03 0.24804988D+01 0.19058027D-03 0.25267605D+01 0.19305431D-03 0.25738694D+01 0.19556046D-03 0.26218404D+01 0.19809915D-03 0.26706890D+01 0.20067080D-03 0.27204305D+01 0.20327583D-03 0.27710808D+01 0.20591467D-03 0.28226558D+01 0.20858777D-03 0.28751720D+01 0.21129558D-03 0.29286458D+01 0.21403853D-03 0.29830941D+01 0.21681710D-03 0.30385341D+01 0.21963173D-03 0.30949831D+01 0.22248290D-03 0.31524587D+01 0.22537109D-03 0.32109791D+01 0.22829677D-03 0.32705624D+01 0.23126043D-03 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-8.1916554E+02 2.4891101E-05 3.7278508E-03 5.5545292E-02 3.1787694E+01 2P* -7.8989340E+02 1.4215327E-05 2.5647180E-03 4.4932827E-02 3.1655300E+01 2P -6.4134776E+02 2.7349611E-05 3.7292212E-03 5.5308332E-02 2.3074382E+01 3.6749142E+04 3S -2.0717642E+02 8.8528145E-04 2.4129001E-02 1.4471079E-01 1.1541949E+01 3P* -1.9392473E+02 7.5038843E-04 2.1666952E-02 1.3590511E-01 1.1427751E+01 3P -1.5959722E+02 1.2084405E-03 2.7780659E-02 1.5455602E-01 9.1581021E+00 9.1579169E+03 3D* -1.3880743E+02 7.6280863E-04 2.0816466E-02 1.3318256E-01 9.0615479E+00 1.6313499E+03 3D -1.3189011E+02 8.7369468E-04 2.2438543E-02 1.3866819E-01 8.6094790E+00 1.2474668E+03 4S -5.2802059E+01 1.7876298E-02 1.1167311E-01 3.1430779E-01 4.9455466E+00 4P* -4.6822215E+01 1.8179999E-02 1.1131946E-01 3.1254269E-01 4.8289746E+00 4P -3.7822877E+01 2.8000433E-02 1.3860817E-01 3.4930851E-01 4.0494259E+00 2.4300631E+03 4D* -2.8358830E+01 2.9215651E-02 1.3765605E-01 3.4561385E-01 3.8703394E+00 4.0696126E+02 4D -2.6710470E+01 3.2898022E-02 1.4628412E-01 3.5656833E-01 3.7116412E+00 3.0275666E+02 5S -1.1432500E+01 3.1832818E-01 4.7673947E-01 6.5301477E-01 2.2008987E+00 5P* -9.0945838E+00 3.8095528E-01 5.1700450E-01 6.7854959E-01 2.0875249E+00 5P -6.9329543E+00 5.9047141E-01 6.4329654E-01 7.5716212E-01 1.7988586E+00 5.8186389E+02 4F* -1.4269075E+01 3.4466447E-02 1.3913432E-01 3.4479323E-01 3.4489754E+00 7.5209419E+01 4F -1.3835417E+01 3.6504378E-02 1.4336806E-01 3.5018212E-01 3.3893461E+00 7.0290365E+01 5D* -3.5165445E+00 9.8604959E-01 8.0902539E-01 8.4418584E-01 1.5792154E+00 8.1168934E+01 5D -3.1935649E+00 1.1238056E+00 8.6272716E-01 8.7172200E-01 1.5197598E+00 5.9566987E+01 0 ET=-2.7980124E+04 EC= 3.6341764E+04 EE= 9.8972125E+03 EX=-4.5358517E+02 EN=-7.3765516E+04 1 Np 0 INTEGRALES DE RECOUVREMENT 2S 1S 0.0000000 3S 1S 0.0000000 3S 2S 0.0000000 3P* 2P* -0.0000001 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 -18.1750341554917 1 7.17E+00 1.893648E-01 -2.845444E+01 -3.562240E+01 1.36E-01 -1.00E+00 0.000000E+00 1.015139E+00 NOMBRE D ITERATIONS SUPERIEUR A 1 1 O RADII AND CHARGE DENS. ALTERNATELY 0.10000000D-03 0.38208570D-04 0.10128287D-03 0.39192656D-04 0.10258219D-03 0.40202076D-04 0.10389818D-03 0.41237483D-04 0.10523105D-03 0.42299545D-04 0.10658103D-03 0.43388948D-04 0.10794832D-03 0.44506395D-04 0.10933315D-03 0.45652608D-04 0.11073574D-03 0.46828327D-04 0.11215633D-03 0.48034310D-04 0.11359515D-03 0.49271337D-04 0.11505242D-03 0.50540206D-04 0.11652839D-03 0.51841736D-04 0.11802329D-03 0.53176766D-04 0.11953737D-03 0.54546160D-04 0.12107087D-03 0.55950800D-04 0.12262405D-03 0.57391593D-04 0.12419715D-03 0.58869468D-04 0.12579043D-03 0.60385381D-04 0.12740416D-03 0.61940308D-04 0.12903858D-03 0.63535253D-04 0.13069397D-03 0.65171246D-04 0.13237060D-03 0.66849341D-04 0.13406873D-03 0.68570622D-04 0.13578866D-03 0.70336198D-04 0.13753064D-03 0.72147209D-04 0.13929497D-03 0.74004823D-04 0.14108194D-03 0.75910238D-04 0.14289183D-03 0.77864684D-04 0.14472494D-03 0.79869420D-04 0.14658157D-03 0.81925740D-04 0.14846201D-03 0.84034969D-04 0.15036658D-03 0.86198469D-04 0.15229558D-03 0.88417633D-04 0.15424933D-03 0.90693893D-04 0.15622814D-03 0.93028716D-04 0.15823233D-03 0.95423608D-04 0.16026224D-03 0.97880113D-04 0.16231819D-03 0.10039981D-03 0.16440051D-03 0.10298433D-03 0.16650955D-03 0.10563534D-03 0.16864564D-03 0.10835454D-03 0.17080914D-03 0.11114369D-03 0.17300039D-03 0.11400458D-03 0.17521975D-03 0.11693906D-03 0.17746758D-03 0.11994902D-03 0.17974425D-03 0.12303640D-03 0.18205013D-03 0.12620318D-03 0.18438559D-03 0.12945141D-03 0.18675101D-03 0.13278318D-03 0.18914677D-03 0.13620064D-03 0.19157327D-03 0.13970598D-03 0.19403090D-03 0.14330147D-03 0.19652005D-03 0.14698941D-03 0.19904114D-03 0.15077219D-03 0.20159457D-03 0.15465224D-03 0.20418075D-03 0.15863205D-03 0.20680012D-03 0.16271420D-03 0.20945308D-03 0.16690130D-03 0.21214009D-03 0.17119606D-03 0.21486156D-03 0.17560123D-03 0.21761794D-03 0.18011966D-03 0.22040969D-03 0.18475424D-03 0.22323724D-03 0.18950797D-03 0.22610108D-03 0.19438389D-03 0.22900165D-03 0.19938515D-03 0.23193943D-03 0.20451497D-03 0.23491490D-03 0.20977664D-03 0.23792854D-03 0.21517355D-03 0.24098085D-03 0.22070917D-03 0.24407231D-03 0.22638706D-03 0.24720342D-03 0.23221086D-03 0.25037471D-03 0.23818433D-03 0.25358668D-03 0.24431131D-03 0.25683986D-03 0.25059572D-03 0.26013477D-03 0.25704162D-03 0.26347194D-03 0.26365314D-03 0.26685193D-03 0.27043454D-03 0.27027528D-03 0.27739017D-03 0.27374255D-03 0.28452449D-03 0.27725430D-03 0.29184210D-03 0.28081110D-03 0.29934769D-03 0.28441353D-03 0.30704609D-03 0.28806217D-03 0.31494224D-03 0.29175762D-03 0.32304120D-03 0.29550048D-03 0.33134818D-03 0.29929135D-03 0.33986851D-03 0.30313085D-03 0.34860767D-03 0.30701961D-03 0.35757125D-03 0.31095826D-03 0.36676502D-03 0.31494744D-03 0.37619487D-03 0.31898779D-03 0.38586685D-03 0.32307997D-03 0.39578717D-03 0.32722465D-03 0.40596219D-03 0.33142250D-03 0.41639844D-03 0.33567421D-03 0.42710261D-03 0.33998045D-03 0.43808157D-03 0.34434194D-03 0.44934234D-03 0.34875939D-03 0.46089216D-03 0.35323350D-03 0.47273842D-03 0.35776501D-03 0.48488872D-03 0.36235465D-03 0.49735085D-03 0.36700317D-03 0.51013278D-03 0.37171133D-03 0.52324270D-03 0.37647989D-03 0.53668902D-03 0.38130962D-03 0.55048034D-03 0.38620130D-03 0.56462550D-03 0.39115575D-03 0.57913355D-03 0.39617375D-03 0.59401377D-03 0.40125612D-03 0.60927570D-03 0.40640370D-03 0.62492910D-03 0.41161731D-03 0.64098398D-03 0.41689780D-03 0.65745062D-03 0.42224604D-03 0.67433955D-03 0.42766289D-03 0.69166157D-03 0.43314923D-03 0.70942776D-03 0.43870595D-03 0.72764947D-03 0.44433395D-03 0.74633835D-03 0.45003416D-03 0.76550635D-03 0.45580749D-03 0.78516571D-03 0.46165489D-03 0.80532900D-03 0.46757730D-03 0.82600910D-03 0.47357568D-03 0.84721921D-03 0.47965102D-03 0.86897287D-03 0.48580430D-03 0.89128398D-03 0.49203651D-03 0.91416678D-03 0.49834868D-03 0.93763586D-03 0.50474182D-03 0.96170621D-03 0.51121697D-03 0.98639317D-03 0.51777520D-03 0.10117125D-02 0.52441756D-03 0.10376804D-02 0.53114513D-03 0.10643133D-02 0.53795900D-03 0.10916282D-02 0.54486029D-03 0.11196426D-02 0.55185011D-03 0.11483743D-02 0.55892961D-03 0.11778416D-02 0.56609992D-03 0.12080633D-02 0.57336222D-03 0.12390586D-02 0.58071768D-03 0.12708473D-02 0.58816751D-03 0.13034495D-02 0.59571291D-03 0.13368860D-02 0.60335510D-03 0.13711782D-02 0.61109533D-03 0.14063477D-02 0.61893486D-03 0.14424170D-02 0.62687496D-03 0.14794091D-02 0.63491692D-03 0.15173473D-02 0.64306205D-03 0.15562558D-02 0.65131167D-03 0.15961594D-02 0.65966712D-03 0.16370834D-02 0.66812976D-03 0.16790537D-02 0.67670096D-03 0.17220971D-02 0.68538213D-03 0.17662407D-02 0.69417465D-03 0.18115127D-02 0.70307998D-03 0.18579417D-02 0.71209955D-03 0.19055572D-02 0.72123482D-03 0.19543894D-02 0.73048730D-03 0.20044691D-02 0.73985846D-03 0.20558282D-02 0.74934985D-03 0.21084992D-02 0.75896300D-03 0.21625154D-02 0.76869947D-03 0.22179110D-02 0.77856085D-03 0.22747211D-02 0.78854873D-03 0.23329816D-02 0.79866475D-03 0.23927294D-02 0.80891054D-03 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0.97130379D-10 0.24237905D+01 0.67072144D-10 0.24548845D+01 0.46096444D-10 0.24863773D+01 0.31528580D-10 0.25182742D+01 0.21459838D-10 0.25505803D+01 0.14534715D-10 0.25833008D+01 0.97952915D-11 0.26164410D+01 0.65679748D-11 0.26500064D+01 0.43814833D-11 0.26840024D+01 0.29077605D-11 0.27184346D+01 0.19196241D-11 0.27533084D+01 0.12605684D-11 0.27886297D+01 0.82334645D-12 0.28244040D+01 0.53485923D-12 0.28606373D+01 0.34555257D-12 0.28973354D+01 0.22201779D-12 0.29345044D+01 0.14185631D-12 0.29721501D+01 0.90135674D-13 0.30102788D+01 0.56957506D-13 0.30488966D+01 0.35798496D-13 0.30880098D+01 0.22384044D-13 0.31276248D+01 0.13932285D-13 0.31677480D+01 0.86366324D-14 0.32083860D+01 0.53331809D-14 0.32495452D+01 0.33124832D-14 0.32912325D+01 0.20209506D-14 0.33334546D+01 0.12147870D-14 0.33762183D+01 0.72545214D-15 0.34195307D+01 0.43037314D-15 0.34633986D+01 0.25361356D-15 ENERGIE (R4) (R2) (R) (R-1) (R-3) 1S -1.8175034E+01 7.6042175E-03 5.3812638E-02 1.9952644E-01 7.6357812E+00 0 ET=-4.4447576E+01 EC= 7.2333859E+01 EE= 9.4507286E+00 EX=-4.0596640E+00 EN=-1.2217250E+02