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9.208501E-01 -8.908567E+00 -2.930457E+01 1.03E+00 -1.00E+00 0.000000E+00 1.003032E+00 NOMBRE D ITERATIONS SUPERIEUR A 1 1 Pu1 RADII AND CHARGE DENS. 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-8.4448650E+02 2.3356112E-05 3.6078285E-03 5.4619833E-02 3.2507440E+01 2P* -8.1456473E+02 1.3295592E-05 2.4762792E-03 4.4119272E-02 3.2366687E+01 2P -6.5782504E+02 2.6056666E-05 3.6395032E-03 5.4635848E-02 2.3363300E+01 3.8216339E+04 3S -2.1434763E+02 8.3027806E-04 2.3361383E-02 1.4236700E-01 1.1787354E+01 3P* -2.0080441E+02 7.0238063E-04 2.0954632E-02 1.3362286E-01 1.1670564E+01 3P -1.6447917E+02 1.1460482E-03 2.7053676E-02 1.5250925E-01 9.2871074E+00 9.5688614E+03 3D* -1.4333318E+02 7.2121126E-04 2.0242014E-02 1.3133029E-01 9.1908269E+00 1.7066066E+03 3D -1.3605900E+02 8.2857778E-04 2.1856850E-02 1.3686727E-01 8.7217593E+00 1.2965819E+03 4S -5.5005236E+01 1.6667523E-02 1.0785129E-01 3.0886841E-01 5.0520345E+00 4P* -4.8874802E+01 1.6902795E-02 1.0736186E-01 3.0691863E-01 4.9345727E+00 4P -3.9300228E+01 2.6297201E-02 1.3438045E-01 3.4394148E-01 4.1164618E+00 2.5548763E+03 4D* -2.9629841E+01 2.7245721E-02 1.3302526E-01 3.3977116E-01 3.9385526E+00 4.2948338E+02 4D -2.7882557E+01 3.0740345E-02 1.4151185E-01 3.5073457E-01 3.7738165E+00 3.1732139E+02 5S -1.2000194E+01 2.9250702E-01 4.5708842E-01 6.3937411E-01 2.2561535E+00 5P* -9.5840017E+00 3.4828123E-01 4.9444595E-01 6.6352961E-01 2.1422836E+00 5P -7.2551478E+00 5.4635578E-01 6.1882548E-01 7.4255742E-01 1.8372302E+00 6.1908985E+02 4F* -1.5161513E+01 3.1555713E-02 1.3344265E-01 3.3787310E-01 3.5154596E+00 7.9405460E+01 4F -1.4697549E+01 3.3444853E-02 1.3756155E-01 3.4323595E-01 3.4535755E+00 7.4104650E+01 0 ET=-2.7650730E+04 EC= 3.8194140E+04 EE= 9.0663273E+03 EX=-4.4462267E+02 EN=-7.4466575E+04 1 Pu1 0 INTEGRALES DE RECOUVREMENT 2S 1S 0.0000000 3S 1S 0.0000000 3S 2S -0.0000001 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 5S 1S 0.0000000 5S 2S 0.0000000 5S 3S 0.0000000 5S 4S 0.0000000 5P* 2P* 0.0000000 5P* 3P* 0.0000000 5P* 4P* 0.0000000 5P 2P 0.0000000 5P 3P 0.0000000 5P 4P 0.0000000 NORB, SHIFT 4 0.000000000000000E+000 1 Co1 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 0.0001/27 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 -1.8225000E+02 2S 2.00 -4.5562500E+01 2P* 2.00 -4.5562500E+01 2P 4.00 -4.5562500E+01 0 LE PROCEDE DE PRATT EST UTILISE 1 Co1 POTENTIEL DE DEPART -.270E+06 -.267E+06 -.263E+06 -.260E+06 -.257E+06 -.253E+06 -.250E+06 -.247E+06 -.244E+06 -.241E+06 -.238E+06 -.235E+06 -.232E+06 -.229E+06 -.226E+06 -.223E+06 -.220E+06 -.217E+06 -.214E+06 -.211E+06 -.209E+06 -.206E+06 -.203E+06 -.201E+06 -.198E+06 -.196E+06 -.193E+06 -.191E+06 -.188E+06 -.186E+06 -.183E+06 -.181E+06 -.179E+06 -.176E+06 -.174E+06 -.172E+06 -.170E+06 -.167E+06 -.165E+06 -.163E+06 -.161E+06 -.159E+06 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-27.5148716887896 1 2.15E+01 3.256478E-01 -3.372861E+01 -5.521391E+01 5.28E-01 -1.00E+00 0.000000E+00 1.013224E+00 NOMBRE D ITERATIONS SUPERIEUR A 1 1 Co1 RADII AND CHARGE DENS. 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ALTERNATELY 0.10000000D-03 0.34944242D-02 0.10128896D-03 0.35824172D-02 0.10259454D-03 0.36726221D-02 0.10391695D-03 0.37650944D-02 0.10525640D-03 0.38598908D-02 0.10661311D-03 0.39570697D-02 0.10798731D-03 0.40566907D-02 0.10937923D-03 0.41588151D-02 0.11078909D-03 0.42635055D-02 0.11221712D-03 0.43708264D-02 0.11366356D-03 0.44808434D-02 0.11512864D-03 0.45936243D-02 0.11661260D-03 0.47092382D-02 0.11811569D-03 0.48277561D-02 0.11963816D-03 0.49492506D-02 0.12118025D-03 0.50737964D-02 0.12274222D-03 0.52014698D-02 0.12432432D-03 0.53323490D-02 0.12592682D-03 0.54665144D-02 0.12754997D-03 0.56040482D-02 0.12919404D-03 0.57450346D-02 0.13085930D-03 0.58895601D-02 0.13254603D-03 0.60377132D-02 0.13425450D-03 0.61895845D-02 0.13598499D-03 0.63452672D-02 0.13773778D-03 0.65048565D-02 0.13951317D-03 0.66684501D-02 0.14131145D-03 0.68361481D-02 0.14313290D-03 0.70080531D-02 0.14497783D-03 0.71842703D-02 0.14684654D-03 0.73649073D-02 0.14873933D-03 0.75500748D-02 0.15065653D-03 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0.17544739D-01 0.23286283D-03 0.17984637D-01 0.23586434D-03 0.18435521D-01 0.23890455D-03 0.18897663D-01 0.24198394D-03 0.19371342D-01 0.24510302D-03 0.19856845D-01 0.24826231D-03 0.20354465D-01 0.25146231D-03 0.20864503D-01 0.25470357D-03 0.21387265D-01 0.25798660D-03 0.21923069D-01 0.26131195D-03 0.22472236D-01 0.26468017D-03 0.23035099D-01 0.26809180D-03 0.23611995D-01 0.27154740D-03 0.24203273D-01 0.27504755D-03 0.24809288D-01 0.27859281D-03 0.25430406D-01 0.28218376D-03 0.26066999D-01 0.28582101D-03 0.26719451D-01 0.28950513D-03 0.27388154D-01 0.29323675D-03 0.28073510D-01 0.29701646D-03 0.28775929D-01 0.30084489D-03 0.29495834D-01 0.30472267D-03 0.30233656D-01 0.30865043D-03 0.30989838D-01 0.31262882D-03 0.31764833D-01 0.31665849D-03 0.32559105D-01 0.32074010D-03 0.33373130D-01 0.32487432D-03 0.34207395D-01 0.32906183D-03 0.35062398D-01 0.33330331D-03 0.35938652D-01 0.33759947D-03 0.36836678D-01 0.34195100D-03 0.37757015D-01 0.34635862D-03 0.38700210D-01 0.35082305D-03 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-.138E+00 -.136E+00 -.135E+00 -.133E+00 -.131E+00 -.130E+00 -.128E+00 -.126E+00 -.125E+00 -.123E+00 -.122E+00 -.120E+00 -.118E+00 -.117E+00 -.115E+00 -.114E+00 -.113E+00 -.111E+00 -.110E+00 -.108E+00 -.107E+00 -.106E+00 -.104E+00 -.103E+00 -.102E+00 -.100E+00 -.990E-01 -.978E-01 -.965E-01 1 Ga2 ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN eigenwert von 1 Zustand -375.365923362017 eigenwert von 2 Zustand -45.8943670991937 eigenwert von 3 Zustand -40.5715067921638 eigenwert von 4 Zustand -39.5551620380473 eigenwert von 5 Zustand -4.96191593789517 1 2.41E+01 4.998184E-01 -1.592147E+01 -3.999639E+01 8.14E-01 -1.00E+00 0.000000E+00 1.016011E+00 NOMBRE D ITERATIONS SUPERIEUR A 1 1 Ga2 RADII AND CHARGE DENS. ALTERNATELY 0.10000000D-03 0.34944209D-02 0.10128896D-03 0.35824139D-02 0.10259454D-03 0.36726187D-02 0.10391695D-03 0.37650909D-02 0.10525640D-03 0.38598872D-02 0.10661311D-03 0.39570660D-02 0.10798731D-03 0.40566869D-02 0.10937923D-03 0.41588112D-02 0.11078909D-03 0.42635016D-02 0.11221712D-03 0.43708223D-02 0.11366356D-03 0.44808393D-02 0.11512864D-03 0.45936200D-02 0.11661260D-03 0.47092338D-02 0.11811569D-03 0.48277516D-02 0.11963816D-03 0.49492460D-02 0.12118025D-03 0.50737917D-02 0.12274222D-03 0.52014649D-02 0.12432432D-03 0.53323441D-02 0.12592682D-03 0.54665094D-02 0.12754997D-03 0.56040430D-02 0.12919404D-03 0.57450293D-02 0.13085930D-03 0.58895546D-02 0.13254603D-03 0.60377075D-02 0.13425450D-03 0.61895788D-02 0.13598499D-03 0.63452613D-02 0.13773778D-03 0.65048504D-02 0.13951317D-03 0.66684439D-02 0.14131145D-03 0.68361417D-02 0.14313290D-03 0.70080466D-02 0.14497783D-03 0.71842636D-02 0.14684654D-03 0.73649005D-02 0.14873933D-03 0.75500678D-02 0.15065653D-03 0.77398786D-02 0.15259844D-03 0.79344489D-02 0.15456537D-03 0.81338976D-02 0.15655766D-03 0.83383466D-02 0.15857563D-03 0.85479206D-02 0.16061961D-03 0.87627476D-02 0.16268994D-03 0.89829588D-02 0.16478695D-03 0.92086885D-02 0.16691100D-03 0.94400744D-02 0.16906242D-03 0.96772576D-02 0.17124157D-03 0.99203828D-02 0.17344881D-03 0.10169598D-01 0.17568450D-03 0.10425055D-01 0.17794901D-03 0.10686910D-01 0.18024270D-03 0.10955323D-01 0.18256596D-03 0.11230455D-01 0.18491917D-03 0.11512476D-01 0.18730271D-03 0.11801556D-01 0.18971697D-03 0.12097872D-01 0.19216235D-03 0.12401604D-01 0.19463925D-03 0.12712936D-01 0.19714808D-03 0.13032057D-01 0.19968925D-03 0.13359162D-01 0.20226317D-03 0.13694450D-01 0.20487026D-03 0.14038123D-01 0.20751097D-03 0.14390390D-01 0.21018570D-03 0.14751466D-01 0.21289492D-03 0.15121569D-01 0.21563906D-03 0.15500924D-01 0.21841856D-03 0.15889760D-01 0.22123390D-03 0.16288314D-01 0.22408552D-03 0.16696826D-01 0.22697390D-03 0.17115545D-01 0.22989951D-03 0.17544723D-01 0.23286283D-03 0.17984621D-01 0.23586434D-03 0.18435504D-01 0.23890455D-03 0.18897645D-01 0.24198394D-03 0.19371324D-01 0.24510302D-03 0.19856827D-01 0.24826231D-03 0.20354446D-01 0.25146231D-03 0.20864483D-01 0.25470357D-03 0.21387245D-01 0.25798660D-03 0.21923049D-01 0.26131195D-03 0.22472215D-01 0.26468017D-03 0.23035077D-01 0.26809180D-03 0.23611973D-01 0.27154740D-03 0.24203250D-01 0.27504755D-03 0.24809265D-01 0.27859281D-03 0.25430382D-01 0.28218376D-03 0.26066975D-01 0.28582101D-03 0.26719427D-01 0.28950513D-03 0.27388129D-01 0.29323675D-03 0.28073484D-01 0.29701646D-03 0.28775902D-01 0.30084489D-03 0.29495806D-01 0.30472267D-03 0.30233628D-01 0.30865043D-03 0.30989809D-01 0.31262882D-03 0.31764803D-01 0.31665849D-03 0.32559075D-01 0.32074010D-03 0.33373099D-01 0.32487432D-03 0.34207363D-01 0.32906183D-03 0.35062366D-01 0.33330331D-03 0.35938618D-01 0.33759947D-03 0.36836644D-01 0.34195100D-03 0.37756980D-01 0.34635862D-03 0.38700174D-01 0.35082305D-03 0.39666791D-01 0.35534503D-03 0.40657404D-01 0.35992530D-03 0.41672606D-01 0.36456460D-03 0.42713001D-01 0.36926370D-03 0.43779207D-01 0.37402337D-03 0.44871859D-01 0.37884439D-03 0.45991606D-01 0.38372756D-03 0.47139114D-01 0.38867366D-03 0.48315064D-01 0.39368352D-03 0.49520153D-01 0.39875796D-03 0.50755096D-01 0.40389780D-03 0.52020626D-01 0.40910389D-03 0.53317490D-01 0.41437709D-03 0.54646458D-01 0.41971825D-03 0.56008315D-01 0.42512826D-03 0.57403865D-01 0.43060801D-03 0.58833933D-01 0.43615839D-03 0.60299363D-01 0.44178030D-03 0.61801020D-01 0.44747469D-03 0.63339788D-01 0.45324247D-03 0.64916574D-01 0.45908460D-03 0.66532305D-01 0.46500203D-03 0.68187932D-01 0.47099573D-03 0.69884428D-01 0.47706669D-03 0.71622789D-01 0.48321590D-03 0.73404035D-01 0.48944437D-03 0.75229210D-01 0.49575313D-03 0.77099383D-01 0.50214320D-03 0.79015649D-01 0.50861564D-03 0.80979130D-01 0.51517151D-03 0.82990972D-01 0.52181188D-03 0.85052350D-01 0.52853784D-03 0.87164467D-01 0.53535049D-03 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0.19995770D+00 0.82746648D-03 0.20487493D+00 0.83813222D-03 0.20991131D+00 0.84893543D-03 0.21506967D+00 0.85987789D-03 0.22035288D+00 0.87096140D-03 0.22576390D+00 0.88218777D-03 0.23130574D+00 0.89355884D-03 0.23698149D+00 0.90507648D-03 0.24279431D+00 0.91674258D-03 0.24874741D+00 0.92855905D-03 0.25484410D+00 0.94052783D-03 0.26108775D+00 0.95265088D-03 0.26748181D+00 0.96493019D-03 0.27402981D+00 0.97736779D-03 0.28073534D+00 0.98996569D-03 0.28760210D+00 0.10027260D-02 0.29463386D+00 0.10156507D-02 0.30183445D+00 0.10287421D-02 0.30920783D+00 0.10420022D-02 0.31675801D+00 0.10554332D-02 0.32448911D+00 0.10690374D-02 0.33240533D+00 0.10828169D-02 0.34051097D+00 0.10967740D-02 0.34881042D+00 0.11109110D-02 0.35730817D+00 0.11252302D-02 0.36600880D+00 0.11397340D-02 0.37491701D+00 0.11544247D-02 0.38403758D+00 0.11693049D-02 0.39337540D+00 0.11843768D-02 0.40293547D+00 0.11996429D-02 0.41272291D+00 0.12151059D-02 0.42274292D+00 0.12307681D-02 0.43300084D+00 0.12466323D-02 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0.12209888D-03 0.25421547D+01 0.99862547D-04 0.25749221D+01 0.81462884D-04 0.26081119D+01 0.66278097D-04 0.26417295D+01 0.53779971D-04 0.26757804D+01 0.43521008D-04 0.27102702D+01 0.35123136D-04 0.27452046D+01 0.28267829D-04 0.27805893D+01 0.22687488D-04 0.28164300D+01 0.18157936D-04 0.28527328D+01 0.14491922D-04 0.28895034D+01 0.11533492D-04 0.29267481D+01 0.91531441D-05 0.29644728D+01 0.72436656D-05 0.30026837D+01 0.57165661D-05 0.30413872D+01 0.44990327D-05 0.30805895D+01 0.35313401D-05 0.31202972D+01 0.27646489D-05 0.31605166D+01 0.21591629D-05 0.32012545D+01 0.16825199D-05 0.32425175D+01 0.13086022D-05 0.32843123D+01 0.10160047D-05 0.33266459D+01 0.78903399D-06 0.33695251D+01 0.60981751D-06 0.34129571D+01 0.47626509D-06 0.34569488D+01 0.36405000D-06 0.35015076D+01 0.27494487D-06 0.35466407D+01 0.20689918D-06 0.35923556D+01 0.15512443D-06 0.36386597D+01 0.11587491D-06 ENERGIE (R4) (R2) (R) (R-1) (R-3) 4 1 > COR 0.8994845E-01 0.0000000E+00 0.0000000E+00 0.8994845E-01 1S -3.7536592E+02 2.5992569E-05 3.1781343E-03 4.8598254E-02 3.1303558E+01 2S -4.5894367E+01 5.4313806E-03 5.5909442E-02 2.1758286E-01 6.8846519E+00 2P* -4.0571507E+01 3.8432543E-03 4.3558326E-02 1.8829627E-01 6.8437891E+00 2P -3.9555162E+01 4.0870321E-03 4.5065404E-02 1.9180379E-01 6.6688420E+00 8.6059650E+02 3S -4.9619159E+00 3.9102090E-01 4.9050723E-01 6.5161751E-01 2.1924916E+00 0 ET=-1.4047955E+03 EC= 2.0684768E+03 EE= 3.2869003E+02 EX=-4.7107954E+01 EN=-3.7548543E+03 1 Ga2 0 INTEGRALES DE RECOUVREMENT 2S 1S 0.0000000 3S 1S 0.0000000 3S 2S 0.0000000