NORB, SHIFT 21 0.000000000000000E+000 1 U 1 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 0.0001/92 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 -2.1160000E+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 1 POTENTIEL DE DEPART -.920E+06 -.908E+06 -.896E+06 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-.115E+00 -.114E+00 -.112E+00 -.111E+00 -.109E+00 -.108E+00 -.107E+00 -.105E+00 -.104E+00 -.102E+00 -.101E+00 -.998E-01 -.985E-01 -.973E-01 -.960E-01 -.948E-01 -.936E-01 -.923E-01 1 U 1 ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN eigenwert von 1 Zustand -4256.32305826851 eigenwert von 2 Zustand -794.416533050011 eigenwert von 3 Zustand -765.782478126172 eigenwert von 4 Zustand -625.038298914659 eigenwert von 5 Zustand -200.110973298323 eigenwert von 6 Zustand -187.146568252821 eigenwert von 7 Zustand -154.715892361100 eigenwert von 8 Zustand -134.282260099896 eigenwert von 9 Zustand -127.707280028058 eigenwert von 10 Zustand -50.5757457450873 eigenwert von 11 Zustand -44.7440093037259 eigenwert von 12 Zustand -36.2892427577326 eigenwert von 13 Zustand -27.0301219404755 eigenwert von 14 Zustand -25.4762605561088 eigenwert von 15 Zustand -10.7981129123370 eigenwert von 16 Zustand -8.53840997340051 eigenwert von 17 Zustand -6.53791074062476 eigenwert von 18 Zustand -13.3121517662710 eigenwert von 19 Zustand -12.9073719822418 eigenwert von 20 Zustand -3.23612842499431 eigenwert von 21 Zustand -2.93856320343622 1 8.00E+00 1.272753E+00 -3.770722E+00 -1.177256E+01 1.01E+00 -1.00E+00 0.000000E+00 1.017551E+00 NOMBRE D ITERATIONS SUPERIEUR A 1 1 U 1 RADII AND CHARGE DENS. 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0.16667210D+01 0.15348527D-03 0.16984693D+01 0.15549094D-03 0.17308139D+01 0.15752281D-03 0.17637656D+01 0.15958124D-03 0.17973357D+01 0.16166657D-03 0.18315354D+01 0.16377915D-03 0.18663763D+01 0.16591934D-03 0.19018699D+01 0.16808749D-03 0.19380283D+01 0.17028397D-03 0.19748636D+01 0.17250916D-03 0.20123880D+01 0.17476342D-03 0.20506142D+01 0.17704714D-03 0.20895549D+01 0.17936071D-03 0.21292230D+01 0.18170450D-03 0.21696317D+01 0.18407893D-03 0.22107946D+01 0.18648438D-03 0.22527251D+01 0.18892127D-03 0.22954373D+01 0.19139000D-03 0.23389453D+01 0.19389098D-03 0.23832634D+01 0.19642466D-03 0.24284062D+01 0.19899144D-03 0.24743886D+01 0.20159176D-03 0.25212257D+01 0.20422606D-03 0.25689329D+01 0.20689478D-03 0.26175258D+01 0.20959838D-03 0.26670203D+01 0.21233731D-03 0.27174325D+01 0.21511203D-03 0.27687790D+01 0.21792300D-03 0.28210763D+01 0.22077071D-03 0.28743415D+01 0.22365564D-03 0.29285919D+01 0.22657826D-03 0.29838449D+01 0.22953907D-03 0.30401185D+01 0.23253857D-03 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-7.9441653E+02 2.6527838E-05 3.8518344E-03 5.6485544E-02 3.1090030E+01 2P* -7.6578248E+02 1.5198134E-05 2.6561395E-03 4.5758871E-02 3.0965422E+01 2P -6.2503830E+02 2.8718630E-05 3.8219334E-03 5.5994773E-02 2.2786800E+01 3.5328933E+04 3S -2.0011097E+02 9.4407896E-04 2.4923478E-02 1.4709727E-01 1.1303041E+01 3P* -1.8714657E+02 8.0179300E-04 2.2404671E-02 1.3822902E-01 1.1191323E+01 3P -1.5471589E+02 1.2748404E-03 2.8533787E-02 1.5664806E-01 9.0299374E+00 8.7623267E+03 3D* -1.3428226E+02 8.0719505E-04 2.1412082E-02 1.3507573E-01 8.9332009E+00 1.5590431E+03 3D -1.2770728E+02 9.2175788E-04 2.3041570E-02 1.4051025E-01 8.4976394E+00 1.1998066E+03 4S -5.0575746E+01 1.9181435E-02 1.1565489E-01 3.1987592E-01 4.8413066E+00 4P* -4.4744009E+01 1.9563853E-02 1.1545054E-01 3.1830658E-01 4.7255529E+00 4P -3.6289243E+01 2.9837063E-02 1.4302164E-01 3.5482388E-01 3.9827508E+00 2.3103651E+03 4D* -2.7030122E+01 3.1361145E-02 1.4251720E-01 3.5164008E-01 3.8024336E+00 3.8542368E+02 4D -2.5476261E+01 3.5246105E-02 1.5129384E-01 3.6258835E-01 3.6495995E+00 2.8868231E+02 5S -1.0798113E+01 3.4772076E-01 4.9800520E-01 6.6742584E-01 2.1455748E+00 5P* -8.5384100E+00 4.1886103E-01 5.4175226E-01 6.9459947E-01 2.0322446E+00 5P -6.5379107E+00 6.4338416E-01 6.7104225E-01 7.7330276E-01 1.7583174E+00 5.4485248E+02 4F* -1.3312152E+01 3.7752894E-02 1.4523976E-01 3.5204382E-01 3.3822486E+00 7.1157219E+01 4F -1.2907372E+01 3.9960460E-02 1.4960019E-01 3.5746514E-01 3.3247994E+00 6.6597107E+01 5D* -3.2361284E+00 1.0964643E+00 8.5198945E-01 8.6620126E-01 1.5368698E+00 7.5119220E+01 5D -2.9385632E+00 1.2471705E+00 9.0769322E-01 8.9403378E-01 1.4800856E+00 5.5517986E+01 0 ET=-2.7278763E+04 EC= 3.5080285E+04 EE= 9.7220845E+03 EX=-4.4573125E+02 EN=-7.1635402E+04 1 U 1 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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-.437E-01 -.431E-01 -.426E-01 -.420E-01 -.415E-01 -.410E-01 -.404E-01 -.399E-01 -.394E-01 -.389E-01 -.384E-01 -.379E-01 -.374E-01 -.369E-01 -.365E-01 -.360E-01 1 Ru1 ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN eigenwert von 1 Zustand -805.189498283154 eigenwert von 2 Zustand -115.249666951373 eigenwert von 3 Zustand -106.444912947800 eigenwert von 4 Zustand -101.633599574817 eigenwert von 5 Zustand -19.8169616978825 eigenwert von 6 Zustand -16.4019373866311 eigenwert von 7 Zustand -15.5855007297084 eigenwert von 8 Zustand -9.54342456212683 eigenwert von 9 Zustand -9.38434385875604 1 1.37E+01 6.490561E-01 -1.247423E+01 -2.616381E+01 8.25E-01 -1.00E+00 0.000000E+00 1.016111E+00 NOMBRE D ITERATIONS SUPERIEUR A 1 1 Ru1 RADII AND CHARGE DENS. ALTERNATELY 0.10000000D-03 0.13597708D-01 0.10129927D-03 0.13932667D-01 0.10261541D-03 0.14275857D-01 0.10394866D-03 0.14627477D-01 0.10529923D-03 0.14987735D-01 0.10666735D-03 0.15356842D-01 0.10805324D-03 0.15735013D-01 0.10945714D-03 0.16122471D-01 0.11087928D-03 0.16519444D-01 0.11231989D-03 0.16926162D-01 0.11377923D-03 0.17342865D-01 0.11525752D-03 0.17769797D-01 0.11675502D-03 0.18207208D-01 0.11827198D-03 0.18655353D-01 0.11980865D-03 0.19114494D-01 0.12136528D-03 0.19584901D-01 0.12294214D-03 0.20066849D-01 0.12453948D-03 0.20560618D-01 0.12615758D-03 0.21066499D-01 0.12779670D-03 0.21584785D-01 0.12945712D-03 0.22115780D-01 0.13113911D-03 0.22659795D-01 0.13284296D-03 0.23217146D-01 0.13456894D-03 0.23788158D-01 0.13631735D-03 0.24373165D-01 0.13808848D-03 0.24972509D-01 0.13988261D-03 0.25586537D-01 0.14170006D-03 0.26215609D-01 0.14354112D-03 0.26860090D-01 0.14540610D-03 0.27520356D-01 0.14729531D-03 0.28196792D-01 0.14920907D-03 0.28889790D-01 0.15114769D-03 0.29599755D-01 0.15311150D-03 0.30327098D-01 0.15510083D-03 0.31072243D-01 0.15711600D-03 0.31835623D-01 0.15915735D-03 0.32617681D-01 0.16122523D-03 0.33418872D-01 0.16331997D-03 0.34239659D-01 0.16544193D-03 0.35080521D-01 0.16759147D-03 0.35941944D-01 0.16976892D-03 0.36824427D-01 0.17197467D-03 0.37728483D-01 0.17420908D-03 0.38654634D-01 0.17647252D-03 0.39603418D-01 0.17876537D-03 0.40575383D-01 0.18108800D-03 0.41571092D-01 0.18344082D-03 0.42591120D-01 0.18582420D-03 0.43636058D-01 0.18823855D-03 0.44706508D-01 0.19068427D-03 0.45803090D-01 0.19316177D-03 0.46926436D-01 0.19567145D-03 0.48077195D-01 0.19821374D-03 0.49256029D-01 0.20078907D-03 0.50463620D-01 0.20339785D-03 0.51700662D-01 0.20604053D-03 0.52967868D-01 0.20871754D-03 0.54265968D-01 0.21142934D-03 0.55595708D-01 0.21417637D-03 0.56957853D-01 0.21695909D-03 0.58353186D-01 0.21977796D-03 0.59782509D-01 0.22263346D-03 0.61246643D-01 0.22552606D-03 0.62746427D-01 0.22845625D-03 0.64282722D-01 0.23142450D-03 0.65856409D-01 0.23443132D-03 0.67468389D-01 0.23747720D-03 0.69119585D-01 0.24056266D-03 0.70810943D-01 0.24368821D-03 0.72543429D-01 0.24685437D-03 0.74318035D-01 0.25006166D-03 0.76135774D-01 0.25331063D-03 0.77997683D-01 0.25660181D-03 0.79904826D-01 0.25993575D-03 0.81858290D-01 0.26331300D-03 0.83859188D-01 0.26673414D-03 0.85908660D-01 0.27019973D-03 0.88007873D-01 0.27371034D-03 0.90158020D-01 0.27726656D-03 0.92360324D-01 0.28086899D-03 0.94616036D-01 0.28451823D-03 0.96926436D-01 0.28821487D-03 0.99292836D-01 0.29195955D-03 0.10171658D+00 0.29575288D-03 0.10419903D+00 0.29959550D-03 0.10674160D+00 0.30348804D-03 0.10934574D+00 0.30743116D-03 0.11201290D+00 0.31142550D-03 0.11474459D+00 0.31547175D-03 0.11754237D+00 0.31957056D-03 0.12040780D+00 0.32372264D-03 0.12334251D+00 0.32792865D-03 0.12634813D+00 0.33218932D-03 0.12942638D+00 0.33650534D-03 0.13257897D+00 0.34087744D-03 0.13580767D+00 0.34530634D-03 0.13911431D+00 0.34979279D-03 0.14250073D+00 0.35433753D-03 0.14596883D+00 0.35894131D-03 0.14952056D+00 0.36360491D-03 0.15315790D+00 0.36832911D-03 0.15688288D+00 0.37311468D-03 0.16069758D+00 0.37796243D-03 0.16460414D+00 0.38287317D-03 0.16860472D+00 0.38784771D-03 0.17270157D+00 0.39288688D-03 0.17689695D+00 0.39799153D-03 0.18119320D+00 0.40316249D-03 0.18559271D+00 0.40840065D-03 0.19009791D+00 0.41370686D-03 0.19471130D+00 0.41908201D-03 0.19943544D+00 0.42452700D-03 0.20427293D+00 0.43004273D-03 0.20922646D+00 0.43563013D-03 0.21429876D+00 0.44129012D-03 0.21949261D+00 0.44702365D-03 0.22481089D+00 0.45283168D-03 0.23025651D+00 0.45871516D-03 0.23583248D+00 0.46467509D-03 0.24154184D+00 0.47071246D-03 0.24738774D+00 0.47682826D-03 0.25337336D+00 0.48302353D-03 0.25950200D+00 0.48929929D-03 0.26577698D+00 0.49565659D-03 0.27220174D+00 0.50209648D-03 0.27877978D+00 0.50862005D-03 0.28551468D+00 0.51522838D-03 0.29241010D+00 0.52192256D-03 0.29946978D+00 0.52870372D-03 0.30669756D+00 0.53557299D-03 0.31409733D+00 0.54253151D-03 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-.604E+00 -.577E+00 -.551E+00 -.526E+00 -.501E+00 -.477E+00 -.453E+00 -.430E+00 -.408E+00 -.386E+00 -.365E+00 -.344E+00 -.324E+00 -.305E+00 -.286E+00 -.268E+00 -.250E+00 -.233E+00 -.217E+00 -.201E+00 -.186E+00 -.171E+00 -.157E+00 -.144E+00 -.142E+00 -.140E+00 -.139E+00 -.137E+00 -.135E+00 -.133E+00 -.132E+00 -.130E+00 -.128E+00 -.127E+00 -.125E+00 -.124E+00 -.122E+00 -.120E+00 -.119E+00 -.117E+00 -.116E+00 -.115E+00 -.113E+00 -.112E+00 -.110E+00 -.109E+00 -.107E+00 -.106E+00 -.105E+00 -.103E+00 -.102E+00 -.101E+00 -.995E-01 -.983E-01 -.970E-01 -.958E-01 -.946E-01 -.934E-01 -.922E-01 -.910E-01 -.899E-01 -.887E-01 -.876E-01 -.865E-01 1 Si1 ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN eigenwert von 1 Zustand -64.9633478229857 eigenwert von 2 Zustand -4.47029984412519 eigenwert von 3 Zustand -2.87061459408271 eigenwert von 4 Zustand -2.84688010106713 1 2.54E+00 7.631203E-01 -4.006523E+00 -6.551058E+00 7.68E-01 -1.00E+00 0.000000E+00 1.001886E+00 NOMBRE D ITERATIONS SUPERIEUR A 1 1 Si1 RADII AND CHARGE DENS. ALTERNATELY 0.10000000D-03 0.23703161D-03 0.10128349D-03 0.24311376D-03 0.10258345D-03 0.24935186D-03 0.10390010D-03 0.25574991D-03 0.10523364D-03 0.26231198D-03 0.10658430D-03 0.26904230D-03 0.10795230D-03 0.27594517D-03 0.10933785D-03 0.28302499D-03 0.11074119D-03 0.29028632D-03 0.11216254D-03 0.29773379D-03 0.11360213D-03 0.30537217D-03 0.11506020D-03 0.31320634D-03 0.11653699D-03 0.32124133D-03 0.11803273D-03 0.32948226D-03 0.11954766D-03 0.33793442D-03 0.12108204D-03 0.34660321D-03 0.12263612D-03 0.35549417D-03 0.12421014D-03 0.36461299D-03 0.12580436D-03 0.37396551D-03 0.12741904D-03 0.38355769D-03 0.12905445D-03 0.39339569D-03 0.13071085D-03 0.40348578D-03 0.13238851D-03 0.41383442D-03 0.13408770D-03 0.42444822D-03 0.13580870D-03 0.43533397D-03 0.13755178D-03 0.44649862D-03 0.13931724D-03 0.45794931D-03 0.14110536D-03 0.46969336D-03 0.14291644D-03 0.48173827D-03 0.14475075D-03 0.49409174D-03 0.14660861D-03 0.50676166D-03 0.14849031D-03 0.51975611D-03 0.15039617D-03 0.53308341D-03 0.15232648D-03 0.54675206D-03 0.15428158D-03 0.56077079D-03 0.15626176D-03 0.57514856D-03 0.15826736D-03 0.58989453D-03 0.16029871D-03 0.60501814D-03 0.16235612D-03 0.62052902D-03 0.16443994D-03 0.63643708D-03 0.16655051D-03 0.65275247D-03 0.16868816D-03 0.66948560D-03 0.17085326D-03 0.68664715D-03 0.17304614D-03 0.70424806D-03 0.17526716D-03 0.72229957D-03 0.17751670D-03 0.74081319D-03 0.17979510D-03 0.75980071D-03 0.18210275D-03 0.77927426D-03 0.18444002D-03 0.79924625D-03 0.18680728D-03 0.81972941D-03 0.18920493D-03 0.84073679D-03 0.19163336D-03 0.86228178D-03 0.19409295D-03 0.88437812D-03 0.19658411D-03 0.90703988D-03 0.19910724D-03 0.93028150D-03 0.20166276D-03 0.95411779D-03 0.20425107D-03 0.97856392D-03 0.20687261D-03 0.10036355D-02 0.20952780D-03 0.10293484D-02 0.21221706D-03 0.10557191D-02 0.21494084D-03 0.10827643D-02 0.21769958D-03 0.11105012D-02 0.22049373D-03 0.11389476D-02 0.22332374D-03 0.11681215D-02 0.22619007D-03 0.11980414D-02 0.22909320D-03 0.12287264D-02 0.23203358D-03 0.12601960D-02 0.23501170D-03 0.12924702D-02 0.23802805D-03 0.13255696D-02 0.24108311D-03 0.13595151D-02 0.24417738D-03 0.13943284D-02 0.24731137D-03 0.14300316D-02 0.25048558D-03 0.14666474D-02 0.25370054D-03 0.15041989D-02 0.25695675D-03 0.15427101D-02 0.26025476D-03 0.15822055D-02 0.26359510D-03 0.16227101D-02 0.26697831D-03 0.16642496D-02 0.27040494D-03 0.17068503D-02 0.27387556D-03 0.17505394D-02 0.27739072D-03 0.17953445D-02 0.28095100D-03 0.18412941D-02 0.28455697D-03 0.18884173D-02 0.28820922D-03 0.19367440D-02 0.29190835D-03 0.19863048D-02 0.29565496D-03 0.20371311D-02 0.29944966D-03 0.20892552D-02 0.30329306D-03 0.21427100D-02 0.30718579D-03 0.21975295D-02 0.31112848D-03 0.22537484D-02 0.31512178D-03 0.23114022D-02 0.31916633D-03 0.23705274D-02 0.32326279D-03 0.24311615D-02 0.32741183D-03 0.24933429D-02 0.33161412D-03 0.25571109D-02 0.33587035D-03 0.26225058D-02 0.34018120D-03 0.26895689D-02 0.34454739D-03 0.27583427D-02 0.34896961D-03 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0.15488841D+00 0.15989492D+01 0.14025003D+00 0.16194715D+01 0.12681540D+00 0.16402572D+01 0.11450400D+00 0.16613097D+01 0.10323894D+00 0.16826324D+01 0.92947017D-01 0.17042288D+01 0.83558618D-01 0.17261024D+01 0.75007711D-01 0.17482567D+01 0.67231776D-01 0.17706954D+01 0.60171738D-01 0.17934220D+01 0.53771894D-01 0.18164404D+01 0.47979823D-01 0.18397542D+01 0.42746293D-01 0.18633672D+01 0.38025165D-01 0.18872833D+01 0.33773282D-01 0.19115063D+01 0.29950360D-01 0.19360403D+01 0.26518876D-01 0.19608891D+01 0.23443934D-01 0.19860569D+01 0.20693210D-01 0.20115477D+01 0.18236692D-01 0.20373657D+01 0.16046646D-01 0.20635150D+01 0.14097789D-01 0.20900000D+01 0.12366335D-01 0.21168249D+01 0.10830864D-01 0.21439941D+01 0.94712933D-02 0.21715120D+01 0.82693552D-02 0.21993831D+01 0.72084556D-02 0.22276119D+01 0.62735463D-02 0.22562030D+01 0.54510032D-02 0.22851611D+01 0.47285114D-02 0.23144909D+01 0.40949586D-02 0.23441971D+01 0.35403340D-02 0.23742846D+01 0.30556349D-02 0.24047583D+01 0.26327789D-02 0.24356230D+01 0.22645227D-02 0.24668840D+01 0.19443864D-02 0.24985461D+01 0.16665835D-02 0.25306147D+01 0.14259560D-02 0.25630948D+01 0.12179144D-02 0.25959918D+01 0.10383831D-02 0.26293111D+01 0.88374932D-03 0.26630580D+01 0.75081664D-03 0.26972380D+01 0.63676267D-03 0.27318567D+01 0.53910001D-03 0.27669198D+01 0.45564095D-03 0.28024328D+01 0.38446513D-03 0.28384017D+01 0.32389041D-03 0.28748323D+01 0.27244633D-03 0.29117304D+01 0.22885017D-03 0.29491021D+01 0.19198551D-03 0.29869535D+01 0.16088244D-03 0.30252907D+01 0.13470158D-03 0.30641199D+01 0.11271279D-03 0.31034475D+01 0.94302105D-04 0.31432799D+01 0.78885207D-04 0.31836235D+01 0.66181191D-04 0.32244850D+01 0.55250631D-04 0.32658708D+01 0.46855031D-04 0.33077879D+01 0.38705404D-04 0.33502430D+01 0.31554599D-04 0.33932429D+01 0.25659394D-04 0.34367948D+01 0.20811716D-04 0.34809056D+01 0.16835732D-04 ENERGIE (R4) (R2) (R) (R-1) (R-3) 3 1 > COR 0.2966572E+00 0.0000000E+00 0.0000000E+00 -0.2966572E+00 1S -6.4963348E+01 7.2071484E-04 1.6677383E-02 1.1127900E-01 1.3639558E+01 2S -4.4702998E+00 2.7725742E-01 3.8619214E-01 5.6825813E-01 2.5803118E+00 2P* -2.8706146E+00 2.9891588E-01 3.6432742E-01 5.3688059E-01 2.4673829E+00 2P -2.8468801E+00 3.0370953E-01 3.6725678E-01 5.3912753E-01 2.4542656E+00 4.7843865E+01 0 ET=-2.5882870E+02 EC= 3.1066477E+02 EE= 1.0865474E+02 EX=-1.7466260E+01 EN=-6.6068195E+02 1 Si1 0 INTEGRALES DE RECOUVREMENT 2S 1S 0.0000000