mirror of https://gitlab.com/QEF/q-e.git
10000 lines
744 KiB
Plaintext
10000 lines
744 KiB
Plaintext
<PP_INFO>
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Generated using Andrea Dal Corso code (rrkj3)
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Author: Andrea Dal Corso Generation date: unknown
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Info: Ni
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1 The Pseudo was generated with a Scalar-Relativistic Calculation
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1.70000000000E+00 Local Potential cutoff radius
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nl pn l occ Rcut Rcut US E pseu
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4S 1 0 1.00 2.00000000000 2.50000000000 0.00000000000
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4S 1 0 0.00 2.00000000000 2.50000000000 0.00000000000
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4P 2 1 0.00 2.40000000000 2.60000000000 0.00000000000
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4P 2 1 0.00 2.40000000000 2.60000000000 0.00000000000
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3D 3 2 9.00 1.60000000000 2.50000000000 0.00000000000
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3D 3 2 0.00 1.60000000000 2.50000000000 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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Ni Element
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US Ultrasoft pseudopotential
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T Nonlinear Core Correction
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SLA PZ NOGX NOGC PZ Exchange-Correlation functional
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10.00000000000 Z valence
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-73.05868500700 Total energy
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0.0000000 0.0000000 Suggested cutoff for wfc and rho
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2 Max angular momentum component
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1203 Number of points in mesh
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2 6 Number of Wavefunctions, Number of Projectors
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Wavefunctions nl l occ
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4S 0 1.00
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3D 2 9.00
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</PP_HEADER>
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<PP_MESH>
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<PP_R>
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<PP_NONLOCAL>
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</PP_BETA>
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<PP_BETA>
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2 0 Beta L
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949
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</PP_BETA>
|
|
<PP_BETA>
|
|
3 1 Beta L
|
|
951
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</PP_BETA>
|
|
<PP_BETA>
|
|
4 1 Beta L
|
|
951
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</PP_BETA>
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<PP_BETA>
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5 2 Beta L
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949
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</PP_BETA>
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<PP_BETA>
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6 2 Beta L
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949
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|
|
5.98172185723E-04 6.16222106393E-04 6.44356792905E-04 6.63006284685E-04
|
|
6.87516704647E-04 7.18971899959E-04 7.36256314373E-04 7.68266330877E-04
|
|
7.99101897580E-04 8.23475047974E-04 8.53042456216E-04 8.90947081142E-04
|
|
9.16028352622E-04 9.52670106719E-04 9.88983515850E-04 1.02235135001E-03
|
|
1.06496001302E-03 1.09603101789E-03 1.14386309912E-03 1.18205917008E-03
|
|
1.22438781379E-03 1.27086785003E-03 1.31940765070E-03 1.36624496277E-03
|
|
1.41130719708E-03 1.47251372561E-03 1.52085897097E-03 1.57469971366E-03
|
|
1.63760323535E-03 1.69146552635E-03 1.75835005434E-03 1.82434578904E-03
|
|
1.88368102929E-03 1.96031792805E-03 2.02914061604E-03 2.10276152723E-03
|
|
2.18117815927E-03 2.26130251657E-03 2.34122544512E-03 2.43095498874E-03
|
|
2.51806336227E-03 2.61041748972E-03 2.70580503086E-03 2.80659199989E-03
|
|
2.90683609207E-03 3.01682741830E-03 3.12442696814E-03 3.23881323925E-03
|
|
3.36159662229E-03 3.47916887400E-03 3.61057986839E-03 3.74138348165E-03
|
|
3.87771817531E-03 4.02273637794E-03 4.16799990501E-03 4.32021178298E-03
|
|
4.48045129744E-03 4.64317762295E-03 4.81382929460E-03 4.98950201461E-03
|
|
5.17426080606E-03 5.36244923646E-03 5.55911822189E-03 5.76246066669E-03
|
|
5.97439087208E-03 6.19276283467E-03 6.42067474503E-03 6.65441970765E-03
|
|
6.90015361812E-03 7.15117276179E-03 7.41447209942E-03 7.68587555437E-03
|
|
7.96643155337E-03 8.26056772174E-03 8.56140560442E-03 8.87570796889E-03
|
|
9.20122603305E-03 9.53811321106E-03 9.88737807260E-03 1.02505008024E-02
|
|
1.06250716065E-02 1.10150712503E-02 1.14183543924E-02 1.18369106871E-02
|
|
1.22707633121E-02 1.27199643375E-02 1.31862677287E-02 1.36693555470E-02
|
|
1.41701236452E-02 1.46897046786E-02 1.52271521444E-02 1.57855944520E-02
|
|
1.63639095568E-02 1.69631680721E-02 1.75849885162E-02 1.82287852175E-02
|
|
1.88969622879E-02 1.95889934835E-02 2.03067979815E-02 2.10506638936E-02
|
|
2.18216946128E-02 2.26212705155E-02 2.34496921224E-02 2.43087849743E-02
|
|
2.51990308719E-02 2.61223885239E-02 2.70790163277E-02 2.80709685423E-02
|
|
2.90990501714E-02 3.01646721408E-02 3.12697636461E-02 3.24149161146E-02
|
|
3.36018276728E-02 3.48327982146E-02 3.61082860002E-02 3.74304193165E-02
|
|
3.88014041623E-02 4.02220637383E-02 4.16951018233E-02 4.32216083986E-02
|
|
4.48043908154E-02 4.64449075752E-02 4.81451992865E-02 4.99080257184E-02
|
|
5.17353119917E-02 5.36290912062E-02 5.55924543686E-02 5.76276488158E-02
|
|
5.97368755622E-02 6.19237666950E-02 6.41901003975E-02 6.65396260188E-02
|
|
6.89749121934E-02 7.14992349347E-02 7.41156969671E-02 7.68280634417E-02
|
|
7.96392091458E-02 8.25533360247E-02 8.55737951477E-02 8.87045852990E-02
|
|
9.19498198108E-02 9.53134496220E-02 9.88000325465E-02 1.02413899894E-01
|
|
1.06159634234E-01 1.10042147141E-01 1.14066419030E-01 1.18237478128E-01
|
|
1.22560736109E-01 1.27041792069E-01 1.31686260157E-01 1.36500037646E-01
|
|
1.41489561567E-01 1.46660734362E-01 1.52020657242E-01 1.57575746758E-01
|
|
1.63333333043E-01 1.69300692095E-01 1.75485331317E-01 1.81895249411E-01
|
|
1.88538485476E-01 1.95423586064E-01 2.02559213146E-01 2.09954367335E-01
|
|
2.17618605372E-01 2.25561418857E-01 2.33793032558E-01 2.42323723143E-01
|
|
2.51164368285E-01 2.60326075701E-01 2.69820321540E-01 2.79659257627E-01
|
|
2.89855037936E-01 3.00420654347E-01 3.11369212711E-01 3.22714587479E-01
|
|
3.34470860808E-01 3.46652823581E-01 3.59275613409E-01 3.72355000275E-01
|
|
3.85907283752E-01 3.99949284452E-01 4.14498439915E-01 4.29572780223E-01
|
|
4.45190915553E-01 4.61372179122E-01 4.78136471316E-01 4.95504402606E-01
|
|
5.13497331673E-01 5.32137221879E-01 5.51446900199E-01 5.71449868181E-01
|
|
5.92170478316E-01 6.13633801722E-01 6.35865874240E-01 6.58893437330E-01
|
|
6.82744228069E-01 7.07446799970E-01 7.33030727316E-01 7.59526425215E-01
|
|
7.86965387189E-01 8.15380012837E-01 8.44803849674E-01 8.75271348446E-01
|
|
9.06818174229E-01 9.39480987424E-01 9.73297652848E-01 1.00830714278E+00
|
|
1.04454961303E+00 1.08206642097E+00 1.12090015602E+00 1.16109463490E+00
|
|
1.20269495200E+00 1.24574747951E+00 1.29029991596E+00 1.33640124840E+00
|
|
1.38410185223E+00 1.43345340900E+00 1.48450901536E+00 1.53732310770E+00
|
|
1.59195153915E+00 1.64845154007E+00 1.70688175217E+00 1.76730217999E+00
|
|
1.82977426547E+00 1.89436078857E+00 1.96112591986E+00 2.03013516967E+00
|
|
2.10145538647E+00 2.17515469736E+00 2.25130249164E+00 2.32996939225E+00
|
|
2.41122716330E+00 2.49514868022E+00 2.58180786756E+00 2.67127958655E+00
|
|
2.76363958346E+00 2.85896436360E+00 2.95733109243E+00 3.05881746167E+00
|
|
3.16350155027E+00 3.27146167794E+00 3.38277622091E+00 3.49752342709E+00
|
|
3.61578121022E+00 3.73762692678E+00 3.86313711492E+00 3.99238722709E+00
|
|
4.12545134800E+00 4.26240185386E+00 4.40330907603E+00 4.54824092615E+00
|
|
4.69726248428E+00 4.85043556467E+00 5.00781824701E+00 5.16946436428E+00
|
|
5.33542296784E+00 5.50573774447E+00 5.68044639330E+00 5.85957996696E+00
|
|
6.04316216798E+00 6.23120859286E+00 6.42372594492E+00 6.62071118382E+00
|
|
6.82215063513E+00 7.02801905128E+00 7.23827861332E+00 7.45287788945E+00
|
|
7.67175073700E+00 7.89481515188E+00 8.12197206892E+00 8.35310410440E+00
|
|
8.58807425583E+00 8.82672454327E+00 9.06887460957E+00 9.31432027102E+00
|
|
9.56283202919E+00 9.81415354142E+00 1.00680000587E+01 1.03240568367E+01
|
|
1.05819775230E+01 1.08413825328E+01 1.11018574142E+01 1.13629512263E+01
|
|
1.16241749234E+01 1.18849997766E+01 1.21448558306E+01 1.24031304229E+01
|
|
1.26591667784E+01 1.29122626978E+01 1.31616693622E+01 1.34065902776E+01
|
|
1.36461803821E+01 1.38795453453E+01 1.41057410868E+01 1.43237735461E+01
|
|
1.45325987362E+01 1.47311231189E+01 1.49182043336E+01 1.50926523247E+01
|
|
1.52532309034E+01 1.53986597910E+01 1.55276171817E+01 1.56387428741E+01
|
|
1.57306420168E+01 1.58018895082E+01 1.58510351032E+01 1.58766092672E+01
|
|
1.58771298198E+01 1.58511094121E+01 1.57970638744E+01 1.57135214664E+01
|
|
1.55990330634E+01 1.54521832968E+01 1.52716026694E+01 1.50559806487E+01
|
|
1.48040797396E+01 1.45147505204E+01 1.41869476140E+01 1.38197465585E+01
|
|
1.34123615103E+01 1.29641637136E+01 1.24747006354E+01 1.19437156483E+01
|
|
1.13711681264E+01 1.07572537851E+01 1.01024250742E+01 9.40741141018E+00
|
|
8.67323899637E+00 7.90124995633E+00 7.09312047438E+00 6.25087760764E+00
|
|
5.37691439982E+00 4.47400290443E+00 3.54530469169E+00 2.59437838694E+00
|
|
1.62518377206E+00 6.42081947727E-01 -3.50168949007E-01 -1.34642299951E+00
|
|
-2.34116125931E+00 -3.32851254605E+00 -4.30228078363E+00 -5.25597941524E+00
|
|
-6.18287336675E+00 -7.07602901928E+00 -7.92837260200E+00 -8.73278667155E+00
|
|
-9.48224898611E+00 -1.01698001672E+01 -1.07885959203E+01 -1.13319961889E+01
|
|
-1.17936633385E+01 -1.21676693650E+01 -1.24486119724E+01 -1.26317392070E+01
|
|
-1.27130821539E+01 -1.26895949841E+01 -1.25593014078E+01 -1.23214463306E+01
|
|
-1.19766512102E+01 -1.15270713131E+01 -1.09765527120E+01 -1.03307865243E+01
|
|
-9.59745749240E+00 -8.78638362690E+00 -7.90964321438E+00 -6.98168509423E+00
|
|
-6.01941769467E+00 -5.04227193659E+00 -4.07223274397E+00 -3.13383359133E+00
|
|
-2.25410816213E+00 -1.46249378454E+00 -7.90673662971E-01 -2.72418170209E-01
|
|
5.72262779011E-02 1.57130765532E-01 3.06795371319E-02 -3.13178905587E-03
|
|
2.24861294412E-04 -1.06258091523E-04 -7.15052490314E-05 -7.30765153928E-05
|
|
-7.10669056445E-05 -6.94360971102E-05 -6.77914897542E-05 -6.61723820449E-05
|
|
-6.45751331753E-05
|
|
</PP_BETA>
|
|
<PP_DIJ>
|
|
9 Number of nonzero Dij
|
|
1 1 3.36795250695E-01
|
|
1 2 -3.07131691464E-01
|
|
2 2 2.80624364449E-01
|
|
3 3 5.10393302610E-02
|
|
3 4 7.26126222477E-02
|
|
4 4 1.03322890575E-01
|
|
5 5 3.72538460944E+00
|
|
5 6 4.17463113752E+00
|
|
6 6 4.66797460391E+00
|
|
</PP_DIJ>
|
|
<PP_QIJ>
|
|
0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's
|
|
1 1 0 i j (l(j))
|
|
-1.28282319833E-01 Q_int
|
|
5.86198129104E-11 6.00437067687E-11 6.15021874598E-11 6.29960951089E-11
|
|
6.45262902479E-11 6.60936543115E-11 6.76990901445E-11 6.93435225223E-11
|
|
7.10278986831E-11 7.27531888742E-11 7.45203869101E-11 7.63305107457E-11
|
|
7.81846030621E-11 8.00837318676E-11 8.20289911127E-11 8.40215013203E-11
|
|
8.60624102312E-11 8.81528934651E-11 9.02941551978E-11 9.24874288552E-11
|
|
9.47339778232E-11 9.70350961758E-11 9.93921094206E-11 1.01806375262E-10
|
|
1.04279284384E-10 1.06812261250E-10 1.09406764923E-10 1.12064289911E-10
|
|
1.14786367020E-10 1.17574564242E-10 1.20430487654E-10 1.23355782348E-10
|
|
1.26352133372E-10 1.29421266709E-10 1.32564950263E-10 1.35784994882E-10
|
|
1.39083255401E-10 1.42461631707E-10 1.45922069839E-10 1.49466563104E-10
|
|
1.53097153228E-10 1.56815931529E-10 1.60625040127E-10 1.64526673172E-10
|
|
1.68523078113E-10 1.72616556987E-10 1.76809467751E-10 1.81104225637E-10
|
|
1.85503304544E-10 1.90009238460E-10 1.94624622927E-10 1.99352116534E-10
|
|
2.04194442446E-10 2.09154389976E-10 2.14234816188E-10 2.19438647549E-10
|
|
2.24768881606E-10 2.30228588721E-10 2.35820913834E-10 2.41549078277E-10
|
|
2.47416381631E-10 2.53426203621E-10 2.59582006070E-10 2.65887334887E-10
|
|
2.72345822115E-10 2.78961188019E-10 2.85737243229E-10 2.92677890938E-10
|
|
2.99787129150E-10 3.07069052978E-10 3.14527857009E-10 3.22167837719E-10
|
|
3.29993395943E-10 3.38009039416E-10 3.46219385368E-10 3.54629163180E-10
|
|
3.63243217114E-10 3.72066509099E-10 3.81104121590E-10 3.90361260498E-10
|
|
3.99843258186E-10 4.09555576542E-10 4.19503810126E-10 4.29693689388E-10
|
|
4.40131083977E-10 4.50822006113E-10 4.61772614058E-10 4.72989215657E-10
|
|
4.84478271977E-10 4.96246401025E-10 5.08300381561E-10 5.20647157003E-10
|
|
5.33293839427E-10 5.46247713662E-10 5.59516241491E-10 5.73107065941E-10
|
|
5.87028015695E-10 6.01287109592E-10 6.15892561255E-10 6.30852783816E-10
|
|
6.46176394764E-10 6.61872220911E-10 6.77949303474E-10 6.94416903281E-10
|
|
7.11284506113E-10 7.28561828157E-10 7.46258821615E-10 7.64385680425E-10
|
|
7.82952846143E-10 8.01971013951E-10 8.21451138820E-10 8.41404441818E-10
|
|
8.61842416581E-10 8.82776835922E-10 9.04219758624E-10 9.26183536377E-10
|
|
9.48680820898E-10 9.71724571219E-10 9.95328061148E-10 1.01950488692E-09
|
|
1.04426897502E-09 1.06963459021E-09 1.09561634376E-09 1.12222920184E-09
|
|
1.14948849415E-09 1.17740992276E-09 1.20600957114E-09 1.23530391343E-09
|
|
1.26530982395E-09 1.29604458686E-09 1.32752590621E-09 1.35977191604E-09
|
|
1.39280119089E-09 1.42663275648E-09 1.46128610066E-09 1.49678118466E-09
|
|
1.53313845455E-09 1.57037885305E-09 1.60852383160E-09 1.64759536267E-09
|
|
1.68761595246E-09 1.72860865385E-09 1.77059707969E-09 1.81360541637E-09
|
|
1.85765843777E-09 1.90278151957E-09 1.94900065378E-09 1.99634246380E-09
|
|
2.04483421968E-09 2.09450385391E-09 2.14537997742E-09 2.19749189613E-09
|
|
2.25086962780E-09 2.30554391933E-09 2.36154626446E-09 2.41890892191E-09
|
|
2.47766493399E-09 2.53784814560E-09 2.59949322373E-09 2.66263567746E-09
|
|
2.72731187835E-09 2.79355908148E-09 2.86141544682E-09 2.93092006126E-09
|
|
3.00211296113E-09 3.07503515522E-09 3.14972864846E-09 3.22623646605E-09
|
|
3.30460267831E-09 3.38487242600E-09 3.46709194636E-09 3.55130859976E-09
|
|
3.63757089693E-09 3.72592852694E-09 3.81643238579E-09 3.90913460578E-09
|
|
4.00408858548E-09 4.10134902053E-09 4.20097193510E-09 4.30301471423E-09
|
|
4.40753613680E-09 4.51459640946E-09 4.62425720126E-09 4.73658167921E-09
|
|
4.85163454463E-09 4.96948207044E-09 5.09019213931E-09 5.21383428280E-09
|
|
5.34047972137E-09 5.47020140544E-09 5.60307405737E-09 5.73917421452E-09
|
|
5.87858027336E-09 6.02137253458E-09 6.16763324936E-09 6.31744666677E-09
|
|
6.47089908227E-09 6.62807888741E-09 6.78907662078E-09 6.95398502012E-09
|
|
7.12289907576E-09 7.29591608533E-09 7.47313570979E-09 7.65466003085E-09
|
|
7.84059360976E-09 8.03104354753E-09 8.22611954663E-09 8.42593397418E-09
|
|
8.63060192665E-09 8.84024129619E-09 9.05497283849E-09 9.27492024237E-09
|
|
9.50021020099E-09 9.73097248487E-09 9.96734001659E-09 1.02094489474E-08
|
|
1.04574387354E-08 1.07114522265E-08 1.09716357359E-08 1.12381391327E-08
|
|
1.15111159266E-08 1.17907233557E-08 1.20771224773E-08 1.23704782609E-08
|
|
1.26709596828E-08 1.29787398237E-08 1.32939959685E-08 1.36169097080E-08
|
|
1.39476670438E-08 1.42864584954E-08 1.46334792098E-08 1.49889290741E-08
|
|
1.53530128303E-08 1.57259401937E-08 1.61079259732E-08 1.64991901952E-08
|
|
1.68999582305E-08 1.73104609240E-08 1.77309347274E-08 1.81616218357E-08
|
|
1.86027703265E-08 1.90546343031E-08 1.95174740407E-08 1.99915561360E-08
|
|
2.04771536615E-08 2.09745463218E-08 2.14840206157E-08 2.20058700003E-08
|
|
2.25403950607E-08 2.30879036826E-08 2.36487112299E-08 2.42231407263E-08
|
|
2.48115230412E-08 2.54141970805E-08 2.60315099814E-08 2.66638173126E-08
|
|
2.73114832791E-08 2.79748809317E-08 2.86543923820E-08 2.93504090225E-08
|
|
3.00633317518E-08 3.07935712057E-08 3.15415479936E-08 3.23076929404E-08
|
|
3.30924473352E-08 3.38962631849E-08 3.47196034749E-08 3.55629424351E-08
|
|
3.64267658139E-08 3.73115711571E-08 3.82178680947E-08 3.91461786344E-08
|
|
4.00970374622E-08 4.10709922503E-08 4.20686039724E-08 4.30904472266E-08
|
|
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1 3 1 i j (l(j))
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0.00000000000E+00 Q_int
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1 4 1 i j (l(j))
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0.00000000000E+00 Q_int
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2 2 0 i j (l(j))
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-1.14679943410E-01 Q_int
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2 3 1 i j (l(j))
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0.00000000000E+00 Q_int
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2 5 2 i j (l(j))
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0.00000000000E+00 Q_int
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2 6 2 i j (l(j))
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0.00000000000E+00 Q_int
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3 5 2 i j (l(j))
|
|
0.00000000000E+00 Q_int
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|
1.02550787857E-23 1.08892174423E-23 1.15625690435E-23 1.22775583823E-23
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3.40480606169E-23 3.61534751018E-23 3.83890811474E-23 4.07629293503E-23
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4.32835681281E-23 4.59600745030E-23 4.88020867889E-23 5.18198392997E-23
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8.89231998288E-23 9.44219034131E-23 1.00260627837E-22 1.06460398816E-22
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1.43706506992E-22 1.52592821099E-22 1.62028634182E-22 1.72047925359E-22
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1.82686774901E-22 1.93983494158E-22 2.05978763521E-22 2.18715778915E-22
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2.32240407355E-22 2.46601352111E-22 2.61850328095E-22 2.78042248092E-22
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2.95235420503E-22 3.13491759320E-22 3.32877007082E-22 3.53460971618E-22
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6.06541452711E-22 6.44047881470E-22 6.83873578256E-22 7.26161958593E-22
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7.71065306327E-22 8.18745322013E-22 8.69373705206E-22 9.23132772771E-22
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9.80216115418E-22 1.04082929484E-21 1.10519058395E-21 1.17353175290E-21
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1.24609890373E-21 1.32315335655E-21 1.40497259063E-21 1.49185124358E-21
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1.58410217240E-21 1.68205758006E-21 1.78607021185E-21 1.89651462558E-21
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2.01378854043E-21 2.13831426917E-21 2.27054023893E-21 2.41094260601E-21
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3.14710065015E-03 3.32776681560E-03 3.51822768806E-03 3.71895662667E-03
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4.88162920878E-04 2.78592401896E-04 1.18238296595E-04 2.23545209162E-06
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-7.48281581866E-05 -1.18816474243E-04 -1.35927995152E-04 -1.32554999084E-04
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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
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3 6 2 i j (l(j))
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|
0.00000000000E+00 Q_int
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|
1.12581549875E-23 1.19543204124E-23 1.26935343030E-23 1.34784586277E-23
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3.73783908896E-23 3.96897414974E-23 4.21440180446E-23 4.47500585778E-23
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4.75172476577E-23 5.04555501538E-23 5.35755471290E-23 5.68884739424E-23
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2.00555848383E-22 2.12957529435E-22 2.26126087613E-22 2.40108943952E-22
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3.24113172751E-22 3.44155212039E-22 3.65436581822E-22 3.88033918018E-22
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6.65868865983E-22 7.07043897095E-22 7.50765049933E-22 7.97189767873E-22
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8.46485230043E-22 8.98828953353E-22 9.54409431744E-22 1.01342681497E-21
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1.07609362936E-21 1.14263554314E-21 1.21329217906E-21 1.28831797733E-21
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7.33998994732E-21 7.79386957697E-21 8.27581555543E-21 8.78756340879E-21
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9.33095598207E-21 9.90795007545E-21 1.05206234909E-20 1.11711825145E-20
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1.18619698613E-20 1.25954731121E-20 1.33743336706E-20 1.42013562763E-20
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1.50795191038E-20 1.60119844877E-20 1.70021103107E-20 1.80534620951E-20
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8.09100035683E-20 8.59131987593E-20 9.12257742618E-20 9.68668610855E-20
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1.02856773236E-19 1.09217080867E-19 1.15970687956E-19 1.23141914782E-19
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3.76437623336E-18 3.99715225724E-18 4.24432234636E-18 4.50677657998E-18
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4.78546007679E-18 5.08137639837E-18 5.39559116307E-18 5.72923588337E-18
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6.08351204063E-18 6.45969541161E-18 6.85914066273E-18 7.28328622828E-18
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7.73365949038E-18 8.21188227916E-18 8.71967671312E-18 9.25887140064E-18
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9.83140802490E-18 1.04393483361E-17 1.10848815758E-17 1.17703323610E-17
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1.24981690546E-17 1.32710126548E-17 1.40916462332E-17 1.49630249568E-17
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1.58882867303E-17 1.68707634950E-17 1.79139932285E-17 1.90217326842E-17
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2.01979709206E-17 2.14469436656E-17 2.27731485697E-17 2.41813614028E-17
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2.56766532518E-17 2.72644087821E-17 2.89503456282E-17 3.07405349834E-17
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3.26414234624E-17 3.46598563166E-17 3.68031020838E-17 3.90788787632E-17
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4.14953816082E-17 4.40613126386E-17 4.67859119769E-17 4.96789911226E-17
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5.27509682848E-17 5.60129058983E-17 5.94765504608E-17 6.31543748328E-17
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6.70596231531E-17 7.12063585326E-17 7.56095136962E-17 8.02849447566E-17
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8.52494883141E-17 9.05210220858E-17 9.61185292851E-17 1.02062166982E-16
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1.08373338689E-16 1.15074771438E-16 1.22190597624E-16 1.29746441903E-16
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1.37769513472E-16 1.46288704051E-16 1.55334691924E-16 1.64940052413E-16
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1.75139375187E-16 1.85969388818E-16 1.97469093048E-16 2.09679899227E-16
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7.39209965234E-16 7.84920152945E-16 8.33456900480E-16 8.84994992509E-16
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9.39720021780E-16 9.97829057453E-16 1.05953135476E-15 1.12504910855E-15
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1.19461825343E-15 1.26848931340E-15 1.34692830396E-15 1.43021769013E-15
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1.51865740354E-15 1.61256592259E-15 1.71228141926E-15 1.81816297691E-15
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1.93059188337E-15 2.04997300400E-15 2.17673623960E-15 2.31133807456E-15
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2.45426322068E-15 2.60602636264E-15 2.76717401145E-15 2.93828647245E-15
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3.11997993504E-15 3.31290869165E-15 3.51776749385E-15 3.73529405425E-15
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3.96627170304E-15 4.21153220882E-15 4.47195877386E-15 4.74848921459E-15
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5.04211933875E-15 5.35390653136E-15 5.68497356243E-15 6.03651263017E-15
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4 5 2 i j (l(j))
|
|
0.00000000000E+00 Q_int
|
|
1.49297778712E-23 1.58529837754E-23 1.68332775445E-23 1.78741892949E-23
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1.89794674332E-23 2.01530921546E-23 2.13992897757E-23 2.27225479539E-23
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2.41276318481E-23 2.56196012780E-23 2.72038289449E-23 2.88860197797E-23
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3.06722314863E-23 3.25688963563E-23 3.45828444318E-23 3.67213281012E-23
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3.89920482156E-23 4.14031818200E-23 4.39634115998E-23 4.66819571475E-23
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4.95686081635E-23 5.26337597095E-23 5.58884496416E-23 5.93443983593E-23
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|
6.30140510107E-23 6.69106223092E-23 7.10481441200E-23 7.54415159910E-23
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8.01065588061E-23 8.50600717584E-23 9.03198928449E-23 9.59049631029E-23
|
|
1.01835394818E-22 1.08132543950E-22 1.14819087037E-22 1.21919102857E-22
|
|
1.29458159136E-22 1.37463404619E-22 1.45963666837E-22 1.54989555916E-22
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1.64573574804E-22 1.74750236323E-22 1.85556187446E-22 1.97030341268E-22
|
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2.09214017137E-22 2.22151089446E-22 2.35888145629E-22 2.50474653926E-22
|
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4 6 2 i j (l(j))
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0.00000000000E+00 Q_int
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5 5 2 i j (l(j))
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7.63029781335E-01 Q_int
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5 6 2 i j (l(j))
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8.33218788177E-01 Q_int
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6 6 2 i j (l(j))
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9.11675214398E-01 Q_int
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</PP_NONLOCAL>
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<PP_PSWFC>
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-1.23651860219E-09 -9.50868035305E-10 -7.28839449619E-10 -5.56824733957E-10
|
|
-4.23997189189E-10 -3.21771689429E-10 -2.43363503563E-10 -1.83428996823E-10
|
|
-1.37774041875E-10 -1.03118218178E-10 -7.69048089074E-11 -5.71482548743E-11
|
|
-4.23121294332E-11 -3.12118889538E-11 -2.29376583836E-11 -1.67931561364E-11
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|
-1.22475695447E-11 -8.89778135916E-12 -6.43883676014E-12 -4.64094439905E-12
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|
-3.33163740255E-12 -2.38199256591E-12 -1.69602802685E-12 -1.20258001247E-12
|
|
-8.49104992278E-13 -5.96970845811E-13 -4.17894596810E-13 -2.91259176203E-13
|
|
-2.02101134681E-13 -1.39608201107E-13 -9.60025225004E-14 -6.57143320351E-14
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|
-4.47733108206E-14 -3.03623658772E-14 -2.04920133342E-14 -1.37638936311E-14
|
|
-9.19984219701E-15 -6.11894107481E-15 -4.04951589467E-15
|
|
3D 2 9.00 Wavefunction
|
|
1.23044228306E-14 1.27554518649E-14 1.32230137502E-14 1.37077145122E-14
|
|
1.42101823909E-14 1.47310686550E-14 1.52710484460E-14 1.58308216534E-14
|
|
1.64111138215E-14 1.70126770902E-14 1.76362911698E-14 1.82827643513E-14
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|
1.89529345544E-14 1.96476704137E-14 2.03678724039E-14 2.11144740077E-14
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|
2.18884429253E-14 2.26907823287E-14 2.35225321620E-14 2.43847704895E-14
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|
2.52786148928E-14 2.62052239193E-14 2.71657985840E-14 2.81615839261E-14
|
|
2.91938706227E-14 3.02639966621E-14 3.13733490772E-14 3.25233657441E-14
|
|
3.37155372454E-14 3.49514088021E-14 3.62325822769E-14 3.75607182498E-14
|
|
3.89375381710E-14 4.03648265919E-14 4.18444334779E-14 4.33782766067E-14
|
|
4.49683440537E-14 4.66166967689E-14 4.83254712480E-14 5.00968823021E-14
|
|
5.19332259278E-14 5.38368822834E-14 5.58103187740E-14 5.78560932496E-14
|
|
5.99768573201E-14 6.21753597928E-14 6.44544502345E-14 6.68170826654E-14
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|
6.92663193878E-14 7.18053349554E-14 7.44374202876E-14 7.71659869356E-14
|
|
7.99945715036E-14 8.29268402331E-14 8.59665937547E-14 8.91177720146E-14
|
|
9.23844593808E-14 9.57708899373E-14 9.92814529722E-14 1.02920698666E-13
|
|
1.06693343992E-13 1.10604278825E-13 1.14658572284E-13 1.18861479302E-13
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|
1.23218447434E-13 1.27735123921E-13 1.32417363007E-13 1.37271233529E-13
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|
1.42303026784E-13 1.47519264679E-13 1.52926708190E-13 1.58532366119E-13
|
|
1.64343504183E-13 1.70367654432E-13 1.76612625007E-13 1.83086510264E-13
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|
1.89797701264E-13 1.96754896651E-13 2.03967113922E-13 2.11443701122E-13
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|
2.19194348953E-13 2.27229103340E-13 2.35558378449E-13 2.44192970187E-13
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|
2.53144070193E-13 2.62423280345E-13 2.72042627798E-13 2.82014580574E-13
|
|
2.92352063717E-13 3.03068476054E-13 3.14177707555E-13 3.25694157338E-13
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|
3.37632752334E-13 3.50008966633E-13 3.62838841542E-13 3.76139006372E-13
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|
3.89926700001E-13 4.04219793207E-13 4.19036811841E-13 4.34396960832E-13
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|
4.50320149082E-13 4.66827015273E-13 4.83938954613E-13 5.01678146571E-13
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|
5.20067583621E-13 5.39131101048E-13 5.58893407838E-13 5.79380118706E-13
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6.00617787298E-13 6.22633940603E-13 6.45457114637E-13 6.69116891428E-13
|
|
6.93643937358E-13 7.19070042911E-13 7.45428163877E-13 7.72752464070E-13
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|
8.01078359608E-13 8.30442564814E-13 8.60883139807E-13 8.92439539834E-13
|
|
9.25152666403E-13 9.59064920306E-13 9.94220256569E-13 1.03066424143E-12
|
|
1.06844411138E-12 1.10760883444E-12 1.14820917355E-12 1.19029775244E-12
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|
1.23392912381E-12 1.27915984000E-12 1.32604852636E-12 1.37465595718E-12
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|
1.42504513451E-12 1.47728136975E-12 1.53143236839E-12 1.58756831769E-12
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|
1.64576197771E-12 1.70608877555E-12 1.76862690321E-12 1.83345741883E-12
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|
1.90066435184E-12 1.97033481183E-12 2.04255910146E-12 2.11743083352E-12
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|
2.19504705224E-12 2.27550835911E-12 2.35891904324E-12 2.44538721654E-12
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|
2.53502495386E-12 2.62794843825E-12 2.72427811155E-12 2.82413883049E-12
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|
2.92766002853E-12 3.03497588363E-12 3.14622549215E-12 3.26155304914E-12
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3.38110803526E-12 3.50504541048E-12 3.63352581499E-12 3.76671577736E-12
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|
3.90478793041E-12 4.04792123497E-12 4.19630121182E-12 4.35012018216E-12
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|
4.50957751691E-12 4.67487989506E-12 4.84624157162E-12 5.02388465529E-12
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|
5.20803939635E-12 5.39894448510E-12 5.59684736125E-12 5.80200453459E-12
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|
6.01468191751E-12 6.23515516964E-12 6.46371005515E-12 6.70064281314E-12
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|
6.94626054160E-12 7.20088159543E-12 7.46483599914E-12 7.73846587455E-12
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8.02212588422E-12 8.31618369120E-12 8.62102043552E-12 8.93703122823E-12
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|
9.26462566348E-12 9.60422834948E-12 9.95627945877E-12 1.03212352988E-11
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|
1.06995689034E-11 1.10917706458E-11 1.14983488742E-11 1.19198305710E-11
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|
1.23567620352E-11 1.28097095911E-11 1.32792603221E-11 1.37660228315E-11
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|
1.42706280317E-11 1.47937299613E-11 1.53360066337E-11 1.58981609152E-11
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|
1.64809214363E-11 1.70850435361E-11 1.77113102412E-11 1.83605332807E-11
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1.90335541385E-11 1.97312451436E-11 2.04545106010E-11 2.12042879637E-11
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|
2.19815490481E-11 2.27873012929E-11 2.36225890657E-11 2.44884950160E-11
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2.53861414790E-11 2.63166919297E-11 2.72813524916E-11 2.82813734993E-11
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2.93180511199E-11 3.03927290321E-11 3.15068001686E-11 3.26617085212E-11
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|
3.38589510122E-11 3.51000794351E-11 3.63867024655E-11 3.77204877465E-11
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|
3.91031640498E-11 4.05365235170E-11 4.20224239818E-11 4.35627913787E-11
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|
4.51596222386E-11 4.68149862771E-11 4.85310290770E-11 5.03099748690E-11
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|
5.21541294150E-11 5.40658829964E-11 5.60477135124E-11 5.81021896918E-11
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|
6.02319744221E-11 6.24398282012E-11 6.47286127153E-11 6.71012945481E-11
|
|
6.95609490260E-11 7.21107642039E-11 7.47540449975E-11 7.74942174670E-11
|
|
8.03348332576E-11 8.32795742029E-11 8.63322570974E-11 8.94968386432E-11
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|
9.27774205784E-11 9.61782549941E-11 9.97037498450E-11 1.03358474663E-10
|
|
1.07147166480E-10 1.11074735968E-10 1.15146273803E-10 1.19367057264E-10
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|
1.23742557075E-10 1.28278444491E-10 1.32980598652E-10 1.37855114204E-10
|
|
1.42908309198E-10 1.48146733274E-10 1.53577176160E-10 1.59206676463E-10
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|
1.65042530798E-10 1.71092303242E-10 1.77363835139E-10 1.83865255266E-10
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|
1.90604990366E-10 1.97591776070E-10 2.04834668222E-10 2.12343054613E-10
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|
2.20126667155E-10 2.28195594487E-10 2.36560295058E-10 2.45231610679E-10
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|
2.54220780575E-10 2.63539455957E-10 2.73199715116E-10 2.83214079086E-10
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|
2.93595527868E-10 3.04357517256E-10 3.15513996277E-10 3.27079425268E-10
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|
3.39068794626E-10 3.51497644229E-10 3.64382083582E-10 3.77738812698E-10
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|
3.91585143742E-10 4.05939023469E-10 4.20819056486E-10 4.36244529369E-10
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|
4.52235435656E-10 4.68812501764E-10 4.85997213856E-10 5.03811845682E-10
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|
5.22279487458E-10 5.41424075787E-10 5.61270424689E-10 5.81844257758E-10
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|
6.03172241510E-10 6.25282019938E-10 6.48202250352E-10 6.71962640513E-10
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|
6.96593987144E-10 7.22128215847E-10 7.48598422480E-10 7.76038916053E-10
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|
8.04485263202E-10 8.33974334281E-10 8.64544351156E-10 8.96234936747E-10
|
|
9.29087166376E-10 9.63143621016E-10 9.98448442474E-10 1.03504739061E-09
|
|
1.07298790264E-09 1.11231915464E-09 1.15309212525E-09 1.19535966178E-09
|
|
1.23917654870E-09 1.28459957864E-09 1.33168762600E-09 1.38050172328E-09
|
|
1.43110514014E-09 1.48356346546E-09 1.53794469232E-09 1.59431930613E-09
|
|
1.65276037599E-09 1.71334364940E-09 1.77614765044E-09 1.84125378155E-09
|
|
1.90874642902E-09 1.97871307238E-09 2.05124439777E-09 2.12643441552E-09
|
|
2.20438058195E-09 2.28518392571E-09 2.36894917871E-09 2.45578491189E-09
|
|
2.54580367594E-09 2.63912214713E-09 2.73586127861E-09 2.83614645713E-09
|
|
2.94010766556E-09 3.04787965138E-09 3.15960210133E-09 3.27541982245E-09
|
|
3.39548292975E-09 3.51994704083E-09 3.64897347750E-09 3.78272947496E-09
|
|
3.92138839848E-09 4.06512996815E-09 4.21414049181E-09 4.36861310649E-09
|
|
4.52874802878E-09 4.69475281432E-09 4.86684262682E-09 5.04524051690E-09
|
|
5.23017771126E-09 5.42189391230E-09 5.62063760883E-09 5.82666639818E-09
|
|
6.04024731999E-09 6.26165720239E-09 6.49118302077E-09 6.72912226975E-09
|
|
6.97578334871E-09 7.23148596159E-09 7.49656153120E-09 7.77135362879E-09
|
|
8.05621841934E-09 8.35152512324E-09 8.65765649477E-09 8.97500931821E-09
|
|
9.30399492213E-09 9.64503971248E-09 9.99858572530E-09 1.03650911996E-08
|
|
1.07450311712E-08 1.11388980886E-08 1.15472024511E-08 1.19704734706E-08
|
|
1.24092597573E-08 1.28641300309E-08 1.33356738575E-08 1.38245024140E-08
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|
1.43312492803E-08 1.48565712599E-08 1.54011492319E-08 1.59656890330E-08
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|
1.65509223723E-08 1.71576077801E-08 1.77865315904E-08 1.84385089606E-08
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|
1.91143849276E-08 1.98150355032E-08 2.05413688095E-08 2.12943262558E-08
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|
2.20748837587E-08 2.28840530071E-08 2.37228827733E-08 2.45924602721E-08
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|
2.54939125702E-08 2.64284080470E-08 2.73971579083E-08 2.84014177568E-08
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2.94424892187E-08 3.05217216316E-08 3.16405137921E-08 3.28003157699E-08
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|
3.40026307862E-08 3.52490171625E-08 3.65410903399E-08 3.78805249731E-08
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|
3.92690571004E-08 4.07084863939E-08 4.22006784919E-08 4.37475674166E-08
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|
4.53511580810E-08 4.70135288868E-08 4.87368344185E-08 5.05233082354E-08
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|
5.23752657664E-08 5.42951073111E-08 5.62853211499E-08 5.83484867695E-08
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|
6.04872782054E-08 6.27044675076E-08 6.50029283332E-08 6.73856396704E-08
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|
6.98556896994E-08 7.24162797942E-08 7.50707286719E-08 7.78224766936E-08
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|
8.06750903225E-08 8.36322667464E-08 8.66978386687E-08 8.98757792755E-08
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|
9.31702073845E-08 9.65853927831E-08 1.00125761761E-07 1.03795902847E-07
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|
1.07600572755E-07 1.11544702549E-07 1.15633404031E-07 1.19871976369E-07
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|
1.24265912961E-07 1.28820908555E-07 1.33542866630E-07 1.38437907043E-07
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|
1.43512373963E-07 1.48772844090E-07 1.54226135179E-07 1.59879314872E-07
|
|
1.65739709859E-07 1.71814915373E-07 1.78112805030E-07 1.84641541032E-07
|
|
1.91409584743E-07 1.98425707658E-07 2.05699002761E-07 2.13238896316E-07
|
|
2.21055160074E-07 2.29157923942E-07 2.37557689102E-07 2.46265341623E-07
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|
2.55292166564E-07 2.64649862597E-07 2.74350557166E-07 2.84406822201E-07
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|
2.94831690404E-07 3.05638672139E-07 3.16841772938E-07 3.28455511642E-07
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|
3.40494939219E-07 3.52975658260E-07 3.65913843196E-07 3.79326261256E-07
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|
3.93230294186E-07 4.07643960773E-07 4.22585940188E-07 4.38075596185E-07
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|
4.54133002192E-07 4.70778967313E-07 4.88035063286E-07 5.05923652435E-07
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|
5.24467916634E-07 5.43691887342E-07 5.63620476736E-07 5.84279509979E-07
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|
6.05695758680E-07 6.27896975570E-07 6.50911930457E-07 6.74770447489E-07
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|
6.99503443791E-07 7.25142969512E-07 7.51722249340E-07 7.79275725536E-07
|
|
8.07839102551E-07 8.37449393271E-07 8.68144966953E-07 8.99965598928E-07
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|
9.32952522115E-07 9.67148480424E-07 1.00259778412E-06 1.03934636720E-06
|
|
1.07744184689E-06 1.11693358532E-06 1.15787275344E-06 1.20031239729E-06
|
|
1.24430750668E-06 1.28991508644E-06 1.33719423019E-06 1.38620619689E-06
|
|
1.43701449017E-06 1.48968494053E-06 1.54428579058E-06 1.60088778344E-06
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|
1.65956425430E-06 1.72039122535E-06 1.78344750427E-06 1.84881478619E-06
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|
1.91657775950E-06 1.98682421544E-06 2.05964516182E-06 2.13513494074E-06
|
|
2.21339135081E-06 2.29451577365E-06 2.37861330517E-06 2.46579289159E-06
|
|
2.55616747045E-06 2.64985411677E-06 2.74697419352E-06 2.84765351427E-06
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2.95202249403E-06 3.06021633036E-06 3.17237517351E-06 3.28864430627E-06
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|
3.40917433314E-06 3.53412137751E-06 3.66364727801E-06 3.79791980568E-06
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|
3.93711287074E-06 4.08140676028E-06 4.23098836191E-06 4.38605140759E-06
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|
4.54679672484E-06 4.71343249846E-06 4.88617453444E-06 5.06524654848E-06
|
|
5.25088044355E-06 5.44331661749E-06 5.64280427324E-06 5.84960173891E-06
|
|
6.06397680176E-06 6.28620705394E-06 6.51658025628E-06 6.75539470510E-06
|
|
7.00295961662E-06 7.25959553297E-06 7.52563472960E-06 7.80142165018E-06
|
|
8.08731334757E-06 8.38367994523E-06 8.69090512356E-06 9.00938660014E-06
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|
9.33953665912E-06 9.68178267300E-06 1.00365676603E-05 1.04043508565E-05
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1.07856083040E-05 1.11808334708E-05 1.15905378873E-05 1.20152518028E-05
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1.24555248755E-05 1.29119268754E-05 1.33850484256E-05 1.38755017627E-05
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1.43839215263E-05 1.49109655713E-05 1.54573158313E-05 1.60236791896E-05
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1.66107883883E-05 1.72194029607E-05 1.78503102631E-05 1.85043264186E-05
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1.91822974084E-05 1.98851001741E-05 2.06136437121E-05 2.13688702753E-05
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2.21517565709E-05 2.29633150183E-05 2.38045950650E-05 2.46766845303E-05
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2.55807109944E-05 2.65178432786E-05 2.74892929201E-05 2.84963157439E-05
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2.95402134937E-05 3.06223354689E-05 3.17440803009E-05 3.29068977247E-05
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3.41122904530E-05 3.53618161057E-05 3.66570892182E-05 3.79997832975E-05
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3.93916329973E-05 4.08344363348E-05 4.23300569775E-05 4.38804266823E-05
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4.54875477360E-05 4.71534955374E-05 4.88804212670E-05 5.06705546357E-05
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5.25262067399E-05 5.44497730430E-05 5.64437364281E-05 5.85106703856E-05
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6.06532423075E-05 6.28742169101E-05 6.51764597588E-05 6.75629409445E-05
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7.00367388854E-05 7.26010442589E-05 7.52591640818E-05 7.80145259407E-05
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8.08706823612E-05 8.38313153576E-05 8.69002411212E-05 9.00814149025E-05
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9.33789360477E-05 9.67970532243E-05 1.00340169860E-04 1.04012849714E-04
|
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1.07819822723E-04 1.11765991011E-04 1.15856435121E-04 1.20096420490E-04
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1.24491404138E-04 1.29047041593E-04 1.33769194092E-04 1.38663936006E-04
|
|
1.43737562558E-04 1.48996597808E-04 1.54447802901E-04 1.60098184666E-04
|
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1.65955004462E-04 1.72025787372E-04 1.78318331729E-04 1.84840718954E-04
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7.28434446605E-07 5.85927554811E-07 4.70032494517E-07 3.76030507823E-07
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2.99993989294E-07 2.38683190282E-07 1.89383058397E-07 1.49849713187E-07
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1.18236487771E-07 9.30278707482E-08 7.29836472064E-08 5.70918022463E-08
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4.45289298695E-08 3.46270506582E-08 2.68458848954E-08 2.07497550253E-08
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1.59884040002E-08 1.22811154153E-08 9.40360863617E-09 7.17725855776E-09
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1.56991015332E-10 1.14069462150E-10 8.25648535904E-11 5.95294786496E-11
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2.61052948278E-12 1.80561209514E-12 1.24336970251E-12 8.52386868753E-13
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2.31570791563E-14 1.51391537561E-14 9.84674779781E-15 6.37135800762E-15
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4.10104328751E-15 2.62576688572E-15 1.67222934576E-15 1.05924242005E-15
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6.67333410483E-16 4.18154575183E-16 2.60611328793E-16 1.61568830372E-16
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1.80867598196E-18 1.06889328985E-18 6.27615512967E-19 3.66104193201E-19
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2.10285995275E-21 1.14360109226E-21 6.17288325427E-22 3.30682776739E-22
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1.75794524975E-22 9.27318958859E-23 4.85335702253E-23 2.52001682553E-23
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1.29798907065E-23 6.63136325223E-24 3.36012994140E-24 1.68844752369E-24
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8.41305156987E-25 4.15632733763E-25 2.03568854181E-25 9.88354997509E-26
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4.75629446661E-26 2.26846557658E-26 1.07215191376E-26 5.02103846360E-27
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2.32967697554E-27 1.07081406420E-27 4.87527706031E-28 2.19837356533E-28
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9.81680400321E-29 4.34064283416E-29 1.90020974138E-29
|
|
</PP_RHOATOM>
|