mirror of https://gitlab.com/QEF/q-e.git
1073 lines
77 KiB
Plaintext
1073 lines
77 KiB
Plaintext
<PP_INFO>
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Generated using Fritz-Haber code
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Author: unknown Generation date: as well
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Info: automatically converted from FHI format
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1 The Pseudo was generated with a Scalar-Relativistic Calculation
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0.00000000000E+00 Local Potential cutoff radius
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nl pn l occ Rcut Rcut US E pseu
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2s 0 0 2.00 0.00000000000 0.00000000000 0.00000000000
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2p 0 1 1.98 0.00000000000 0.00000000000 0.00000000000
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3d 0 2 0.00 0.00000000000 0.00000000000 0.00000000000
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</PP_INFO>
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<PP_HEADER>
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0 Version Number
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C Element
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NC Norm - Conserving pseudopotential
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F Nonlinear Core Correction
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SLA PZ NOGX NOGC PZ Exchange-Correlation functional
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3.98148000000 Z valence
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0.00000000000 Total energy
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0.0000000 0.0000000 Suggested cutoff for wfc and rho
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1 Max angular momentum component
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461 Number of points in mesh
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3 2 Number of Wavefunctions, Number of Projectors
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Wavefunctions nl l occ
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2s 0 2.00
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2p 1 1.98
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3d 2 0.00
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</PP_HEADER>
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<PP_MESH>
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</PP_R>
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</PP_LOCAL>
|
|
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|
|
|
<PP_NONLOCAL>
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|
<PP_BETA>
|
|
1 0 Beta L
|
|
377
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|
5.47373760945E-03 5.60893892840E-03 5.74747971993E-03 5.88944246901E-03
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8.91699852960E-03 9.13724837864E-03 9.36293839725E-03 9.59420295748E-03
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9.83117975037E-03 1.00740098679E-02 1.03228378871E-02 1.05778119558E-02
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0.00000000000E+00
|
|
</PP_BETA>
|
|
<PP_BETA>
|
|
2 1 Beta L
|
|
377
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|
|
-3.53533106896E-01 -3.70142445303E-01 -3.87465561335E-01 -4.05525231523E-01
|
|
-4.24343934648E-01 -4.43943679041E-01 -4.64345804804E-01 -4.85570758255E-01
|
|
-5.07637835674E-01 -5.30564893236E-01 -5.54368019822E-01 -5.79061169226E-01
|
|
-6.04655748139E-01 -6.31160156148E-01 -6.58579273966E-01 -6.86913896071E-01
|
|
-7.16160104070E-01 -7.46308577247E-01 -7.77343837153E-01 -8.09243423558E-01
|
|
-8.41976999807E-01 -8.75505386601E-01 -9.09779524455E-01 -9.44739366672E-01
|
|
-9.80312706712E-01 -1.01641394623E+00 -1.05294281305E+00 -1.08978304193E+00
|
|
-1.12680103506E+00 -1.16384452418E+00 -1.20074126171E+00 -1.23729777475E+00
|
|
-1.27329822251E+00 -1.30850340588E+00 -1.34264998574E+00 -1.37544997548E+00
|
|
-1.40659058214E+00 -1.43573447911E+00 -1.46252060154E+00 -1.48656556274E+00
|
|
-1.50746579477E+00 -1.52480051907E+00 -1.53813565187E+00 -1.54702874337E+00
|
|
-1.55103503786E+00 -1.54971472358E+00 -1.54264141396E+00 -1.52941186595E+00
|
|
-1.50965689472E+00 -1.48305338782E+00 -1.44933725469E+00 -1.40831707203E+00
|
|
-1.35988810201E+00 -1.30404627364E+00 -1.24090163055E+00 -1.17069066771E+00
|
|
-1.09378691209E+00 -1.01070905425E+00 -9.22125920023E-01 -8.28857589313E-01
|
|
-7.31872030635E-01 -6.32276729988E-01 -5.31304950882E-01 -4.30296466124E-01
|
|
-3.30672841125E-01 -2.33907607429E-01 -1.41491921623E-01 -5.48965314071E-02
|
|
2.44689628928E-02 9.52984863321E-02 1.56432477845E-01 2.06900618527E-01
|
|
2.45963695845E-01 2.73154327175E-01 2.88316558687E-01 2.91644458478E-01
|
|
2.83719511653E-01 2.65545603745E-01 2.38578296328E-01 2.04741594143E-01
|
|
1.66420196351E-01 1.26408256677E-01 8.77872810779E-02 5.36968208518E-02
|
|
2.69533744051E-02 9.46662573081E-03 1.39782829792E-03 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00
|
|
</PP_BETA>
|
|
<PP_DIJ>
|
|
2 Number of nonzero Dij
|
|
1 1 1.37308145377E+00
|
|
2 2 -3.03513049300E+00
|
|
</PP_DIJ>
|
|
</PP_NONLOCAL>
|
|
|
|
|
|
<PP_PSWFC>
|
|
2s 0 2.00 Wavefunction
|
|
8.59007180002E-04 8.80224657348E-04 9.01966206384E-04 9.24244771682E-04
|
|
9.47073617725E-04 9.70466336181E-04 9.94436854705E-04 1.01899944495E-03
|
|
1.04416873108E-03 1.06995969848E-03 1.09638770267E-03 1.12346847844E-03
|
|
1.15121814924E-03 1.17965323678E-03 1.20879067084E-03 1.23864779936E-03
|
|
1.26924239878E-03 1.30059268462E-03 1.33271732233E-03 1.36563543838E-03
|
|
1.39936663166E-03 1.43393098516E-03 1.46934907794E-03 1.50564199731E-03
|
|
1.54283135148E-03 1.58093928237E-03 1.61998847879E-03 1.66000218998E-03
|
|
1.70100423941E-03 1.74301903902E-03 1.78607160369E-03 1.83018756618E-03
|
|
1.87539319239E-03 1.92171539696E-03 1.96918175934E-03 2.01782054016E-03
|
|
2.06766069811E-03 2.11873190715E-03 2.17106457418E-03 2.22468985714E-03
|
|
2.27963968358E-03 2.33594676963E-03 2.39364463954E-03 2.45276764557E-03
|
|
2.51335098848E-03 2.57543073850E-03 2.63904385676E-03 2.70422821734E-03
|
|
2.77102262980E-03 2.83946686228E-03 2.90960166518E-03 2.98146879543E-03
|
|
3.05511104134E-03 3.13057224809E-03 3.20789734379E-03 3.28713236630E-03
|
|
3.36832449057E-03 3.45152205676E-03 3.53677459902E-03 3.62413287497E-03
|
|
3.71364889591E-03 3.80537595781E-03 3.89936867303E-03 3.99568300280E-03
|
|
4.09437629058E-03 4.19550729620E-03 4.29913623079E-03 4.40532479267E-03
|
|
4.51413620409E-03 4.62563524881E-03 4.73988831072E-03 4.85696341336E-03
|
|
4.97693026038E-03 5.09986027704E-03 5.22582665278E-03 5.35490438471E-03
|
|
5.48717032232E-03 5.62270321321E-03 5.76158374996E-03 5.90389461816E-03
|
|
6.04972054564E-03 6.19914835291E-03 6.35226700483E-03 6.50916766358E-03
|
|
6.66994374291E-03 6.83469096376E-03 7.00350741122E-03 7.17649359293E-03
|
|
7.35375249889E-03 7.53538966277E-03 7.72151322473E-03 7.91223399578E-03
|
|
8.10766552371E-03 8.30792416071E-03 8.51312913260E-03 8.72340260979E-03
|
|
8.93886978000E-03 9.15965892274E-03 9.38590148567E-03 9.61773216283E-03
|
|
9.85528897479E-03 1.00987133508E-02 1.03481502128E-02 1.06037480621E-02
|
|
1.08656590670E-02 1.11340391542E-02 1.14090481008E-02 1.16908496300E-02
|
|
1.19796115080E-02 1.22755056440E-02 1.25787081927E-02 1.28893996588E-02
|
|
1.32077650045E-02 1.35339937593E-02 1.38682801332E-02 1.42108231319E-02
|
|
1.45618266749E-02 1.49214997176E-02 1.52900563746E-02 1.56677160476E-02
|
|
1.60547035559E-02 1.64512492698E-02 1.68575892475E-02 1.72739653759E-02
|
|
1.77006255140E-02 1.81378236403E-02 1.85858200038E-02 1.90448812788E-02
|
|
1.95152807229E-02 1.99972983401E-02 2.04912210467E-02 2.09973428416E-02
|
|
2.15159649814E-02 2.20473961590E-02 2.25919526872E-02 2.31499586860E-02
|
|
2.37217462759E-02 2.43076557741E-02 2.49080358973E-02 2.55232439681E-02
|
|
2.61536461274E-02 2.67996175513E-02 2.74615426739E-02 2.81398154153E-02
|
|
2.88348394148E-02 2.95470282707E-02 3.02768057850E-02 3.10246062149E-02
|
|
3.17908745296E-02 3.25760666744E-02 3.33806498402E-02 3.42051027401E-02
|
|
3.50499158931E-02 3.59155919137E-02 3.68026458097E-02 3.77116052861E-02
|
|
3.86430110576E-02 3.95974171673E-02 4.05753913147E-02 4.15775151900E-02
|
|
4.26043848180E-02 4.36566109090E-02 4.47348192193E-02 4.58396509196E-02
|
|
4.69717629728E-02 4.81318285201E-02 4.93205372777E-02 5.05385959415E-02
|
|
5.17867286029E-02 5.30656771733E-02 5.43762018196E-02 5.57190814096E-02
|
|
5.70951139685E-02 5.85051171455E-02 5.99499286920E-02 6.14304069511E-02
|
|
6.29474313581E-02 6.45019029535E-02 6.60947449075E-02 6.77269030567E-02
|
|
6.93993464538E-02 7.11130679296E-02 7.28690846681E-02 7.46684387948E-02
|
|
7.65121979786E-02 7.84014560475E-02 8.03373336180E-02 8.23209787387E-02
|
|
8.43535675486E-02 8.64363049501E-02 8.85704252964E-02 9.07571930944E-02
|
|
9.29979037229E-02 9.52938841660E-02 9.76464937623E-02 1.00057124970E-01
|
|
1.02527204148E-01 1.05058192351E-01 1.07651586146E-01 1.10308918438E-01
|
|
1.13031759317E-01 1.15821716915E-01 1.18680438291E-01 1.21609610314E-01
|
|
1.24610960578E-01 1.27686258320E-01 1.30837315359E-01 1.34065987047E-01
|
|
1.37374173228E-01 1.40763819219E-01 1.44236916794E-01 1.47795505176E-01
|
|
1.51441672039E-01 1.55177554518E-01 1.59005340216E-01 1.62927268210E-01
|
|
1.66945630061E-01 1.71062770799E-01 1.75281089915E-01 1.79603042314E-01
|
|
1.84031139250E-01 1.88567949226E-01 1.93216098845E-01 1.97978273604E-01
|
|
2.02857218619E-01 2.07855739263E-01 2.12976701696E-01 2.18223033268E-01
|
|
2.23597722775E-01 2.29103820521E-01 2.34744438165E-01 2.40522748320E-01
|
|
2.46441983822E-01 2.52505436660E-01 2.58716456458E-01 2.65078448462E-01
|
|
2.71594870937E-01 2.78269231856E-01 2.85105084790E-01 2.92106023830E-01
|
|
2.99275677406E-01 3.06617700799E-01 3.14135767143E-01 3.21833556660E-01
|
|
3.29714743854E-01 3.37782982321E-01 3.46041886812E-01 3.54495012108E-01
|
|
3.63145828221E-01 3.71997691355E-01 3.81053809995E-01 3.90317205403E-01
|
|
3.99790665705E-01 4.09476692671E-01 4.19377440167E-01 4.29494643149E-01
|
|
4.39829535988E-01 4.50382758740E-01 4.61154249934E-01 4.72143124311E-01
|
|
4.83347533863E-01 4.94764510511E-01 5.06389788685E-01 5.18217606189E-01
|
|
5.30240481787E-01 5.42448968235E-01 5.54831379796E-01 5.67373493856E-01
|
|
5.80058226933E-01 5.92865286442E-01 6.05770800796E-01 6.18746932151E-01
|
|
6.31761478084E-01 6.44777471066E-01 6.57752787496E-01 6.70639781569E-01
|
|
6.83384963115E-01 6.95928742808E-01 7.08205272608E-01 7.20142413691E-01
|
|
7.31661868140E-01 7.42679513744E-01 7.53105982778E-01 7.62847524862E-01
|
|
7.71807189882E-01 7.79886358665E-01 7.86986635469E-01 7.93012096649E-01
|
|
7.97871863411E-01 8.01482933391E-01 8.03773166545E-01 8.04684277323E-01
|
|
8.04174640176E-01 8.02221673654E-01 7.98823535515E-01 7.93999844965E-01
|
|
7.87791157689E-01 7.80256965981E-01 7.71472094580E-01 7.61521532150E-01
|
|
7.50494006399E-01 7.38475018268E-01 7.25540656542E-01 7.11754400999E-01
|
|
6.97169760137E-01 6.81838265716E-01 6.65814533720E-01 6.49154759247E-01
|
|
6.31916596104E-01 6.14159026730E-01 5.95942039930E-01 5.77326344418E-01
|
|
5.58373076249E-01 5.39143506672E-01 5.19698752075E-01 5.00099487396E-01
|
|
4.80405664521E-01 4.60676237110E-01 4.40968893242E-01 4.21339797267E-01
|
|
4.01843342198E-01 3.82531913978E-01 3.63455668934E-01 3.44662325686E-01
|
|
3.26196972786E-01 3.08101893289E-01 2.90416407457E-01 2.73176734685E-01
|
|
2.56415875719E-01 2.40163516106E-01 2.24445951701E-01 2.09286036964E-01
|
|
1.94703156544E-01 1.80713220557E-01 1.67328683688E-01 1.54558588061E-01
|
|
1.42408629592E-01 1.30881247261E-01 1.19975734498E-01 1.09688371624E-01
|
|
1.00012578004E-01 9.09390823474E-02 8.24561093227E-02 7.45495804627E-02
|
|
6.72033271292E-02 6.03993131482E-02 5.41178646022E-02 4.83379041788E-02
|
|
4.30371874304E-02 3.81925382983E-02 3.37800813026E-02 2.97754678842E-02
|
|
2.61540945214E-02 2.28913104167E-02 1.99626127581E-02 1.73438278040E-02
|
|
1.50112763124E-02 1.29419221235E-02 1.11135030141E-02 9.50464325292E-03
|
|
8.09494760152E-03 6.86507681185E-03 5.79680496425E-03 4.87305926451E-03
|
|
4.07794316612E-03 3.39674390201E-03 2.81592569400E-03 2.32311005504E-03
|
|
1.90704470807E-03 1.55756271443E-03 1.26553343605E-03 1.02280694957E-03
|
|
8.22153490858E-04 6.57199437833E-04 5.22361242373E-04 4.12778603537E-04
|
|
3.24248038505E-04 2.53157860470E-04 1.96425418643E-04 1.51437299704E-04
|
|
1.15993036641E-04 8.82527240837E-05 6.66888020278E-05 5.00421450946E-05
|
|
3.72824839642E-05 2.75730907057E-05 2.02395809099E-05 1.47426228211E-05
|
|
1.06542964897E-05 7.63781332135E-06 5.43028692718E-06 3.82823829676E-06
|
|
2.67552025411E-06 1.85335613274E-06 1.27220382048E-06 8.65177094179E-07
|
|
5.82779935982E-07 3.88734929658E-07 2.56712715411E-07 1.67794887103E-07
|
|
1.08526914363E-07 6.94401324097E-08 4.39422175256E-08 2.74936681017E-08
|
|
1.70035851812E-08 1.03915424811E-08 6.27368248210E-09 3.74055431577E-09
|
|
2.20183483010E-09 1.27917421768E-09 7.33209373902E-10 4.14508121299E-10
|
|
2.31043776883E-10 1.26927915885E-10 6.87009869988E-11 3.66225552840E-11
|
|
1.92197039413E-11 9.92618870979E-12 5.04287851780E-12 2.51889610315E-12
|
|
1.23641032033E-12 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00
|
|
2p 1 1.98 Wavefunction
|
|
2.33223430400E-06 2.44886955144E-06 2.57133773811E-06 2.69993056981E-06
|
|
2.83495435128E-06 2.97673065621E-06 3.12559718146E-06 3.28190850652E-06
|
|
3.44603694408E-06 3.61837342594E-06 3.79932843415E-06 3.98933297868E-06
|
|
4.18883962400E-06 4.39832356698E-06 4.61828376868E-06 4.84924414280E-06
|
|
5.09175480346E-06 5.34639337547E-06 5.61376637008E-06 5.89451062952E-06
|
|
6.18929484377E-06 6.49882114322E-06 6.82382677091E-06 7.16508583845E-06
|
|
7.52341116969E-06 7.89965623660E-06 8.29471719199E-06 8.70953500383E-06
|
|
9.14509769626E-06 9.60244270277E-06 1.00826593369E-05 1.05868913867E-05
|
|
1.11163398384E-05 1.16722657373E-05 1.22559931903E-05 1.28689125199E-05
|
|
1.35124835749E-05 1.41882392073E-05 1.48977889227E-05 1.56428227131E-05
|
|
1.64251150819E-05 1.72465292694E-05 1.81090216903E-05 1.90146465923E-05
|
|
1.99655609481E-05 2.09640295920E-05 2.20124306132E-05 2.31132610183E-05
|
|
2.42691426776E-05 2.54828285683E-05 2.67572093297E-05 2.80953201462E-05
|
|
2.95003479746E-05 3.09756391322E-05 3.25247072645E-05 3.41512417111E-05
|
|
3.58591162898E-05 3.76523985198E-05 3.95353593055E-05 4.15124831049E-05
|
|
4.35884786054E-05 4.57682899344E-05 4.80571084282E-05 5.04603849912E-05
|
|
5.29838430710E-05 5.56334922827E-05 5.84156427138E-05 6.13369199435E-05
|
|
6.44042808130E-05 6.76250299831E-05 7.10068373192E-05 7.45577561449E-05
|
|
7.82862424072E-05 8.22011747987E-05 8.63118758857E-05 9.06281342904E-05
|
|
9.51602279814E-05 9.99189487275E-05 1.04915627772E-04 1.10162162788E-04
|
|
1.15671046183E-04 1.21455394811E-04 1.27528981172E-04 1.33906266167E-04
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1.40602433487E-04 1.47633425720E-04 1.55015982258E-04 1.62767679093E-04
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1.70906970606E-04 1.79453233426E-04 1.88426812495E-04 1.97849069411E-04
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2.07742433195E-04 2.18130453581E-04 2.29037856966E-04 2.40490605143E-04
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2.52515956967E-04 2.65142533087E-04 2.78400383901E-04 2.92321060901E-04
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3.06937691565E-04 3.22285057974E-04 3.38399679344E-04 3.55319898664E-04
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3.73085973641E-04 3.91740172162E-04 4.11326872513E-04 4.31892668558E-04
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4.53486480165E-04 4.76159669092E-04 4.99966160642E-04 5.24962571346E-04
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5.51208342977E-04 5.78765883214E-04 6.07700713268E-04 6.38081622824E-04
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6.69980832656E-04 7.03474165280E-04 7.38641224052E-04 7.75565581118E-04
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8.14334974641E-04 8.55041515768E-04 8.97781905810E-04 9.42657664120E-04
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9.89775367201E-04 1.03924689958E-03 1.09118971702E-03 1.14572712268E-03
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1.20298855680E-03 1.26310990062E-03 1.32623379521E-03 1.39250997583E-03
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1.46209562273E-03 1.53515572904E-03 1.61186348656E-03 1.69240069046E-03
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1.77695816351E-03 1.86573620107E-03 1.95894503756E-03 2.05680533557E-03
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2.15954869859E-03 2.26741820851E-03 2.38066898897E-03 2.49956879586E-03
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2.62439863608E-03 2.75545341594E-03 2.89304262056E-03 3.03749102560E-03
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3.18913944281E-03 3.34834550096E-03 3.51548446360E-03 3.69095008539E-03
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3.87515550863E-03 4.06853420172E-03 4.27154094143E-03 4.48465284074E-03
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4.70837042425E-03 4.94321875312E-03 5.18974860156E-03 5.44853768709E-03
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5.72019195649E-03 6.00534692994E-03 6.30466910542E-03 6.61885742574E-03
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6.94864481059E-03 7.29479975595E-03 7.65812800339E-03 8.03947428163E-03
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8.43972412284E-03 8.85980575629E-03 9.30069208169E-03 9.76340272477E-03
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1.02490061776E-02 1.07586220260E-02 1.12934232661E-02 1.18546387132E-02
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1.24435555038E-02 1.30615216941E-02 1.37099489553E-02 1.43903153694E-02
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1.51041683252E-02 1.58531275155E-02 1.66388880383E-02 1.74632236001E-02
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2.22315345314E-02 2.33293996835E-02 2.44807473354E-02 2.56881074786E-02
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2.69541219718E-02 2.82815486607E-02 2.96732655568E-02 3.11322750642E-02
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3.26617082413E-02 3.42648290809E-02 3.59450387925E-02 3.77058800657E-02
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3.95510412903E-02 4.14843607083E-02 4.35098304668E-02 4.56316005381E-02
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4.78539824676E-02 5.01814529087E-02 5.26186568946E-02 5.51704107935E-02
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5.78417048890E-02 6.06377055163E-02 6.35637566826E-02 6.66253810887E-02
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8.41728765009E-02 8.81738569557E-02 9.23539869180E-02 9.67201492232E-02
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6.68085790639E-01 6.61282327921E-01 6.53968528184E-01 6.46140061548E-01
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4.51554195678E-01 4.37781580161E-01 4.23912197917E-01 4.09973017597E-01
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3.95990988493E-01 3.81992961845E-01 3.68005610245E-01 3.54055345221E-01
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3.40168233107E-01 3.26369909418E-01 3.12685492029E-01 2.99139493529E-01
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2.85755733224E-01 2.72557249334E-01 2.59566212016E-01 2.46803837896E-01
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2.34290306869E-01 2.22044681960E-01 2.10084833079E-01 1.98427365516E-01
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1.87087554012E-01 1.76079283260E-01 1.65414995609E-01 1.55105646743E-01
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1.45160670008E-01 1.35587949996E-01 1.26393805902E-01 1.17582985047E-01
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1.09158666872E-01 1.01122477555E-01 9.34745152840E-02 8.62133860807E-02
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7.93362499404E-02 7.28388768973E-02 6.67157125096E-02 6.09599521223E-02
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5.55636231464E-02 5.05176744870E-02 4.58120721521E-02 4.14358999979E-02
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3.73774644936E-02 3.36244023495E-02 3.01637898150E-02 2.69822524509E-02
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2.40660741858E-02 2.14013045002E-02 1.89738626279E-02 1.67696377356E-02
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1.47745841211E-02 1.29748105723E-02 1.13566631396E-02 9.90680069378E-03
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8.61226277217E-03 7.46052934709E-03 6.43957228586E-03 5.53789840411E-03
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4.74458414370E-03 4.04930202841E-03 3.44233916415E-03 2.91460815267E-03
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2.45765087766E-03 2.06363569784E-03 1.72534864304E-03 1.43617925525E-03
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1.19010174777E-03 9.81652171608E-04 8.05902280731E-04 6.58430776503E-04
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5.35292589203E-04 4.32986821155E-04 3.48423934118E-04 2.78892714474E-04
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2.22027495207E-04 1.75776055418E-04 1.38368557777E-04 1.08287823426E-04
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8.42411838722E-05 6.51340915522E-05 5.00456161684E-05 3.82059034290E-05
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2.89756272185E-05 2.18274259601E-05 1.63292793281E-05 1.21297526398E-05
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8.94501317202E-06 6.54750509447E-06 4.75615737127E-06 3.42799142028E-06
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2.45099201943E-06 1.73810534573E-06 1.22223152796E-06 8.52085084204E-07
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5.88804514066E-07 4.03201567045E-07 2.73550808418E-07 1.83830603496E-07
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1.22337160059E-07 8.06034944427E-08 5.25648767113E-08 3.39212864906E-08
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2.16555616586E-08 1.36731700242E-08 8.53590993591E-09 5.26722597889E-09
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3.21166411253E-09 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
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0.00000000000E+00
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3d 2 0.00 Wavefunction
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9.36868064842E-10 1.00801882783E-09 1.08457315966E-09 1.16694143618E-09
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1.25556526208E-09 1.35091965219E-09 1.45351576165E-09 1.56390356494E-09
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1.68267480455E-09 1.81046616296E-09 1.94796267563E-09 2.09590140315E-09
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2.25507538232E-09 2.42633787723E-09 2.61060695326E-09 2.80887039839E-09
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3.02219101826E-09 3.25171233343E-09 3.49866470924E-09 3.76437195121E-09
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4.05025840140E-09 4.35785657356E-09 4.68881536830E-09 5.04490891198E-09
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5.42804606702E-09 5.84028066434E-09 6.28382251297E-09 6.76104924578E-09
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7.27451906473E-09 7.82698445419E-09 8.42140693556E-09 9.06097294255E-09
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9.74911090196E-09 1.04895096117E-08 1.12861380146E-08 1.21432664738E-08
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1.30654896636E-08 1.40577511995E-08 1.51253701378E-08 1.62740694885E-08
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1.75100068928E-08 1.88398076308E-08 2.02706001360E-08 2.18100542063E-08
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2.34664221177E-08 2.52485828593E-08 2.71660897284E-08 2.92292215398E-08
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3.14490377238E-08 3.38374376088E-08 3.64072242057E-08 3.91721728364E-08
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4.21471049740E-08 4.53479676900E-08 4.87919191355E-08 5.24974205136E-08
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5.64843350361E-08 6.07740343953E-08 6.53895133210E-08 7.03555128368E-08
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7.56986528769E-08 8.14475749733E-08 8.76330957783E-08 9.42883722461E-08
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1.01449079357E-07 1.09153601338E-07 1.17443237404E-07 1.26362423124E-07
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1.35958968592E-07 1.46284314693E-07 1.57393808815E-07 1.69347001513E-07
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1.82207965688E-07 1.96045640007E-07 2.10934198402E-07 2.26953447621E-07
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2.44189254969E-07 2.62734008533E-07 2.82687112338E-07 3.04155519120E-07
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3.27254303533E-07 3.52107278892E-07 3.78847660738E-07 4.07618780787E-07
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4.38574855085E-07 4.71881810487E-07 5.07718173885E-07 5.46276028949E-07
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5.87762045501E-07 6.32398587049E-07 6.80424902394E-07 7.32098407710E-07
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7.87696065948E-07 8.47515870964E-07 9.11878444308E-07 9.81128753229E-07
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1.05563795910E-06 1.13580540615E-06 1.22206076115E-06 1.31486631551E-06
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1.41471946216E-06 1.52215536031E-06 1.63774980262E-06 1.76212229984E-06
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1.89593939964E-06 2.03991825725E-06 2.19483047713E-06 2.36150624613E-06
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2.54083878030E-06 2.73378910907E-06 2.94139122254E-06 3.16475760923E-06
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3.40508521395E-06 3.66366184778E-06 3.94187308418E-06 4.24120967833E-06
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4.56327554917E-06 4.90979636691E-06 5.28262879182E-06 5.68377041368E-06
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6.11537044495E-06 6.57974122478E-06 7.07937059527E-06 7.61693521603E-06
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8.19531488808E-06 8.81760796354E-06 9.48714792327E-06 1.02075212109E-05
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1.09825864181E-05 1.18164949241E-05 1.27137130979E-05 1.36790461836E-05
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1.47176639935E-05 1.58351285483E-05 1.70374238092E-05 1.83309876617E-05
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1.97227463204E-05 2.12201513373E-05 2.28312194114E-05 2.45645752099E-05
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2.64294974282E-05 2.84359683342E-05 3.05947270586E-05 3.29173269133E-05
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3.54161970425E-05 3.81047087326E-05 4.09972467301E-05 4.41092859469E-05
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4.74574739562E-05 5.10597197152E-05 5.49352889826E-05 5.91049069335E-05
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6.35908685112E-05 6.84171570983E-05 7.36095721289E-05 7.91958663115E-05
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8.52058931851E-05 9.16717657774E-05 9.86280271982E-05 1.06111834059E-04
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1.14163153672E-04 1.22824976068E-04 1.32143541914E-04 1.42168587547E-04
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1.52953608357E-04 1.64556141923E-04 1.77038072331E-04 1.90465957268E-04
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2.04911379561E-04 2.20451324985E-04 2.37168588254E-04 2.55152209295E-04
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2.74497942020E-04 2.95308757976E-04 3.17695387455E-04 3.41776900767E-04
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3.67681332645E-04 3.95546352902E-04 4.25519986711E-04 4.57761388100E-04
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4.92441670533E-04 5.29744798663E-04 5.69868545696E-04 6.13025521043E-04
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6.59444273308E-04 7.09370473983E-04 7.63068187565E-04 8.20821234241E-04
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8.82934651651E-04 9.49736262687E-04 1.02157835676E-03 1.09883949239E-03
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1.18192642960E-03 1.27127620094E-03 1.36735833077E-03 1.47067721274E-03
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1.58177465636E-03 1.70123261387E-03 1.82967609942E-03 1.96777631349E-03
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2.11625398577E-03 2.27588295084E-03 2.44749397171E-03 2.63197882681E-03
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2.83029467725E-03 3.04346873174E-03 3.27260322737E-03 3.51888074555E-03
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3.78356988306E-03 4.06803129896E-03 4.37372415917E-03 4.70221300114E-03
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5.05517504178E-03 5.43440795265E-03 5.84183812696E-03 6.27952946333E-03
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6.74969269212E-03 7.25469526976E-03 7.79707186736E-03 8.37953547910E-03
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9.00498917628E-03 9.67653853155E-03 1.03975047378E-02 1.11714384440E-02
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1.20021343296E-02 1.28936464354E-02 1.38503042685E-02 1.48767296926E-02
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1.59778546132E-02 1.71589394618E-02 1.84255924769E-02 1.97837897738E-02
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2.12398961877E-02 2.28006868640E-02 2.44733695640E-02 2.62656076375E-02
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2.81855436061E-02 3.02418232846E-02 3.24436203534E-02 3.48006612784E-02
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3.73232504562E-02 4.00222954446E-02 4.29093321164E-02 4.59965495559E-02
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4.92968144925E-02 5.28236950492E-02 5.65914835576E-02 6.06152181764E-02
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6.49107030302E-02 6.94945265738E-02 7.43840778787E-02 7.95975605365E-02
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8.51540038831E-02 9.10732712655E-02 9.73760651081E-02 1.04083928585E-01
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1.11219243779E-01 1.18805226303E-01 1.26865916490E-01 1.35426167419E-01
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1.44511630235E-01 1.54148737476E-01 1.64364685411E-01 1.75187416708E-01
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1.86645605188E-01 1.98768644833E-01 2.11586645722E-01 2.25130440151E-01
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2.39431602728E-01 2.54522488906E-01 2.70436296997E-01 2.87207159368E-01
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3.04870269024E-01 3.23462048314E-01 3.43020366765E-01 3.63584815213E-01
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3.85197043209E-01 4.07901166164E-01 4.31744247718E-01 4.56776861260E-01
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4.83053732330E-01 5.10634460636E-01 5.39584316587E-01 5.69975102471E-01
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6.01886062646E-01 6.35404820527E-01 6.70628312738E-01 7.07663683106E-01
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7.46629091643E-01 7.87654387416E-01 8.30881590682E-01 8.76465131040E-01
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9.24571797669E-01 9.75380378717E-01 1.02908100439E+00 1.08587426682E+00
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1.14597027341E+00 1.20958789845E+00 1.27695462202E+00 1.34830745798E+00
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1.42389551598E+00 1.50398460023E+00 1.58886371029E+00 1.67885201271E+00
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1.77430282470E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
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0.00000000000E+00
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</PP_RHOATOM>
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