mirror of https://gitlab.com/QEF/q-e.git
7988 lines
592 KiB
Plaintext
7988 lines
592 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: Fe LDA 3d7 4s1 RRKJ3 US
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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 2.20000000000 0.00000000000
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4S 1 0 0.00 2.00000000000 2.20000000000 0.00000000000
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4P 2 1 0.00 2.20000000000 2.30000000000 0.00000000000
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4P 2 1 0.00 2.20000000000 2.30000000000 0.00000000000
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3D 3 2 7.00 1.60000000000 2.20000000000 0.00000000000
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3D 3 2 0.00 1.60000000000 2.20000000000 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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Fe 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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8.00000000000 Z valence
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-41.49093103800 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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957 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 7.00
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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>
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1 0 Beta L
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747
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</PP_BETA>
|
|
<PP_BETA>
|
|
2 0 Beta L
|
|
747
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</PP_BETA>
|
|
<PP_BETA>
|
|
3 1 Beta L
|
|
751
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2.50622588358E+00 -2.14914867502E-01 5.30199807424E-02 2.57098886745E-02
|
|
2.75580634762E-02 2.65234968400E-02 2.57720856634E-02 2.49921683000E-02
|
|
2.42155242653E-02 2.34399935440E-02 2.26666606960E-02
|
|
</PP_BETA>
|
|
<PP_BETA>
|
|
4 1 Beta L
|
|
751
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|
1.00315548564E-06 1.03370611839E-06 1.06518715643E-06 1.09762693480E-06
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</PP_BETA>
|
|
<PP_BETA>
|
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5 2 Beta L
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747
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</PP_BETA>
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<PP_BETA>
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6 2 Beta L
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747
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|
-2.30840959916E-01 -2.41368721429E-01 -2.52438561507E-01 -2.63970110861E-01
|
|
-2.76059114260E-01 -2.88684139770E-01 -3.01885231988E-01 -3.15693192530E-01
|
|
-3.30105195356E-01 -3.45216203479E-01 -3.60980669513E-01 -3.77460528548E-01
|
|
-3.94715908268E-01 -4.12734431720E-01 -4.31564322780E-01 -4.51274726701E-01
|
|
-4.71857290382E-01 -4.93385221167E-01 -5.15876125168E-01 -5.39403562944E-01
|
|
-5.63978498595E-01 -5.89680811887E-01 -6.16535749645E-01 -6.44607664478E-01
|
|
-6.73944123853E-01 -7.04616661660E-01 -7.36659124485E-01 -7.70158221809E-01
|
|
-8.05159951826E-01 -8.41742443692E-01 -8.79969872623E-01 -9.19914336638E-01
|
|
-9.61660162098E-01 -1.00527677438E+00 -1.05085179643E+00 -1.09847093890E+00
|
|
-1.14822490403E+00 -1.20020259081E+00 -1.25451035584E+00 -1.31124257590E+00
|
|
-1.37050641458E+00 -1.43241649366E+00 -1.49708556359E+00 -1.56463095629E+00
|
|
-1.63518213366E+00 -1.70886761502E+00 -1.78582031232E+00 -1.86618521010E+00
|
|
-1.95010769826E+00 -2.03773998585E+00 -2.12924120023E+00 -2.22477550862E+00
|
|
-2.32452178155E+00 -2.42864715554E+00 -2.53734965348E+00 -2.65081462491E+00
|
|
-2.76924734110E+00 -2.89285481788E+00 -3.02185446540E+00 -3.15647153393E+00
|
|
-3.29694296089E+00 -3.44350603120E+00 -3.59641700540E+00 -3.75593800445E+00
|
|
-3.92233723854E+00 -4.09589891383E+00 -4.27691225945E+00 -4.46568146143E+00
|
|
-4.66251820298E+00 -4.86774656796E+00 -5.08170348514E+00 -5.30473262030E+00
|
|
-5.53719692728E+00 -5.77946395936E+00 -6.03191878351E+00 -6.29495583530E+00
|
|
-6.56898559421E+00 -6.85442734783E+00 -7.15171663497E+00 -7.46130099061E+00
|
|
-7.78364169546E+00 -8.11921262432E+00 -8.46850237056E+00 -8.83201155902E+00
|
|
-9.21025603010E+00 -9.60376297104E+00 -1.00130743754E+01 -1.04387449228E+01
|
|
-1.08813413912E+01 -1.13414443469E+01 -1.18196449449E+01 -1.23165469782E+01
|
|
-1.28327657596E+01 -1.33689252592E+01 -1.39256608301E+01 -1.45036156499E+01
|
|
-1.51034409787E+01 -1.57257940126E+01 -1.63713384873E+01 -1.70407404355E+01
|
|
-1.77346692189E+01 -1.84537935460E+01 -1.91987813145E+01 -1.99702962645E+01
|
|
-2.07689947501E+01 -2.15955256280E+01 -2.24505241455E+01 -2.33346107185E+01
|
|
-2.42483869407E+01 -2.51924311509E+01 -2.61672945667E+01 -2.71734967055E+01
|
|
-2.82115202740E+01 -2.92818059414E+01 -3.03847462270E+01 -3.15206793624E+01
|
|
-3.26898827113E+01 -3.38925652566E+01 -3.51288600511E+01 -3.63988156443E+01
|
|
-3.77023877132E+01 -3.90394290777E+01 -4.04096801266E+01 -4.18127577848E+01
|
|
-4.32481446588E+01 -4.47151768821E+01 -4.62130316428E+01 -4.77407140132E+01
|
|
-4.92970432052E+01 -5.08806379659E+01 -5.24899016707E+01 -5.41230066759E+01
|
|
-5.57778778510E+01 -5.74521761372E+01 -5.91432811530E+01 -6.08482736956E+01
|
|
-6.25639176129E+01 -6.42866418885E+01 -6.60125221406E+01 -6.77372624998E+01
|
|
-6.94561774221E+01 -7.11641740856E+01 -7.28557350367E+01 -7.45249019615E+01
|
|
-7.61652602641E+01 -7.77699251115E+01 -7.93315291088E+01 -8.08422120366E+01
|
|
-8.22936130755E+01 -8.36768658408E+01 -8.49825969171E+01 -8.62009282485E+01
|
|
-8.73214840597E+01 -8.83334028929E+01 -8.92253555248E+01 -8.99855692970E+01
|
|
-9.06018597904E+01 -9.10616706203E+01 -9.13521220356E+01 -9.14600694189E+01
|
|
-9.13721723172E+01 -9.10749751805E+01 -9.05550003507E+01 -8.97988545998E+01
|
|
-8.87933495638E+01 -8.75256374139E+01 -8.59833619275E+01 -8.41548259757E+01
|
|
-8.20291755937E+01 -7.95966012045E+01 -7.68485556054E+01 -7.37779891256E+01
|
|
-7.03796007165E+01 -6.66501047258E+01 -6.25885115580E+01 -5.81964205430E+01
|
|
-5.34783226830E+01 -4.84419100260E+01 -4.30983880837E+01 -3.74627865145E+01
|
|
-3.15542629247E+01 -2.53963930151E+01 -1.90174400217E+01 -1.24505947308E+01
|
|
-5.73417657415E+00 1.08821510082E+00 7.96761143554E+00 1.48496595792E+01
|
|
2.16746974652E+01 2.83779335926E+01 3.48897483605E+01 4.11361344606E+01
|
|
4.70392947494E+01 5.25184164688E+01 5.74906410563E+01 6.18722486997E+01
|
|
6.55800766548E+01 6.85331890424E+01 7.06548150517E+01 7.18745701482E+01
|
|
7.21309724931E+01 7.13742634731E+01 6.95695371344E+01 6.67001782627E+01
|
|
6.27716031071E+01 5.78169652730E+01 5.19042994941E+01 4.51333738309E+01
|
|
3.76376615458E+01 2.95879641103E+01 2.11959928369E+01 1.27178205709E+01
|
|
4.45709850331E+00 -3.23208484922E+00 -9.94284764483E+00 -1.52137919025E+01
|
|
-1.85284004755E+01 -1.93127974811E+01 -1.69607099910E+01 -1.06088655858E+01
|
|
-1.34408061761E+00 1.36505020767E-01 -9.85899184130E-03 4.47800303026E-03
|
|
2.94446894525E-03 2.98085863338E-03 2.86449849646E-03 2.76548701053E-03
|
|
2.66698337646E-03 2.57060215296E-03 2.47613342348E-03
|
|
</PP_BETA>
|
|
<PP_DIJ>
|
|
9 Number of nonzero Dij
|
|
1 1 3.48374417658E-01
|
|
1 2 -3.47249130018E-01
|
|
2 2 3.45825983415E-01
|
|
3 3 7.63478688865E-02
|
|
3 4 1.14855504178E-01
|
|
4 4 1.72694473444E-01
|
|
5 5 2.92089445119E+00
|
|
5 6 2.26311305361E+00
|
|
6 6 1.75291696453E+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))
|
|
-2.73191389576E-02 Q_int
|
|
2.72280817303E-10 2.80573002643E-10 2.89117722618E-10 2.97922668055E-10
|
|
3.06995763997E-10 3.16345176844E-10 3.25979321697E-10 3.35906869937E-10
|
|
3.46136757027E-10 3.56678190556E-10 3.67540658524E-10 3.78733937886E-10
|
|
3.90268103348E-10 4.02153536436E-10 4.14400934844E-10 4.27021322054E-10
|
|
4.40026057267E-10 4.53426845621E-10 4.67235748731E-10 4.81465195539E-10
|
|
4.96127993508E-10 5.11237340145E-10 5.26806834880E-10 5.42850491309E-10
|
|
5.59382749805E-10 5.76418490514E-10 5.93973046753E-10 6.12062218805E-10
|
|
6.30702288145E-10 6.49910032092E-10 6.69702738910E-10 6.90098223370E-10
|
|
7.11114842784E-10 7.32771513524E-10 7.55087728056E-10 7.78083572475E-10
|
|
8.01779744592E-10 8.26197572559E-10 8.51359034066E-10 8.77286776126E-10
|
|
9.04004135452E-10 9.31535159469E-10 9.59904627953E-10 9.89138075338E-10
|
|
1.01926181370E-09 1.05030295642E-09 1.08228944263E-09 1.11525006232E-09
|
|
1.14921448226E-09 1.18421327273E-09 1.22027793499E-09 1.25744092966E-09
|
|
1.29573570595E-09 1.33519673173E-09 1.37585952458E-09 1.41776068374E-09
|
|
1.46093792310E-09 1.50543010506E-09 1.55127727559E-09 1.59852070023E-09
|
|
1.64720290123E-09 1.69736769585E-09 1.74906023579E-09 1.80232704780E-09
|
|
1.85721607561E-09 1.91377672303E-09 1.97205989844E-09 2.03211806062E-09
|
|
2.09400526596E-09 2.15777721710E-09 2.22349131309E-09 2.29120670103E-09
|
|
2.36098432932E-09 2.43288700251E-09 2.50697943784E-09 2.58332832347E-09
|
|
2.66200237855E-09 2.74307241499E-09 2.82661140128E-09 2.91269452811E-09
|
|
3.00139927607E-09 3.09280548539E-09 3.18699542780E-09 3.28405388056E-09
|
|
3.38406820278E-09 3.48712841407E-09 3.59332727553E-09 3.70276037324E-09
|
|
3.81552620435E-09 3.93172626564E-09 4.05146514495E-09 4.17485061531E-09
|
|
4.30199373190E-09 4.43300893203E-09 4.56801413815E-09 4.70713086398E-09
|
|
4.85048432388E-09 4.99820354555E-09 5.15042148617E-09 5.30727515206E-09
|
|
5.46890572200E-09 5.63545867430E-09 5.80708391773E-09 5.98393592648E-09
|
|
6.16617387915E-09 6.35396180205E-09 6.54746871684E-09 6.74686879265E-09
|
|
6.95234150282E-09 7.16407178649E-09 7.38225021500E-09 7.60707316345E-09
|
|
7.83874298747E-09 8.07746820529E-09 8.32346368549E-09 8.57695084032E-09
|
|
8.83815782506E-09 9.10731974334E-09 9.38467885873E-09 9.67048481282E-09
|
|
9.96499484991E-09 1.02684740485E-08 1.05811955601E-08 1.09034408545E-08
|
|
1.12354999740E-08 1.15776717936E-08 1.19302642906E-08 1.22935948215E-08
|
|
1.26679904077E-08 1.30537880299E-08 1.34513349313E-08 1.38609889303E-08
|
|
1.42831187425E-08 1.47181043123E-08 1.51663371554E-08 1.56282207107E-08
|
|
1.61041707035E-08 1.65946155202E-08 1.70999965929E-08 1.76207687978E-08
|
|
1.81574008638E-08 1.87103757946E-08 1.92801913038E-08 1.98673602623E-08
|
|
2.04724111604E-08 2.10958885831E-08 2.17383537004E-08 2.24003847725E-08
|
|
2.30825776703E-08 2.37855464112E-08 2.45099237126E-08 2.52563615605E-08
|
|
2.60255317970E-08 2.68181267246E-08 2.76348597296E-08 2.84764659238E-08
|
|
2.93437028066E-08 3.02373509465E-08 3.11582146835E-08 3.21071228536E-08
|
|
3.30849295342E-08 3.40925148131E-08 3.51307855808E-08 3.62006763463E-08
|
|
3.73031500785E-08 3.84391990728E-08 3.96098458446E-08 4.08161440488E-08
|
|
4.20591794290E-08 4.33400707942E-08 4.46599710259E-08 4.60200681159E-08
|
|
4.74215862353E-08 4.88657868364E-08 5.03539697883E-08 5.18874745462E-08
|
|
5.34676813579E-08 5.50960125052E-08 5.67739335845E-08 5.85029548259E-08
|
|
6.02846324520E-08 6.21205700792E-08 6.40124201607E-08 6.59618854736E-08
|
|
6.79707206517E-08 7.00407337647E-08 7.21737879454E-08 7.43718030669E-08
|
|
7.66367574701E-08 7.89706897444E-08 8.13757005627E-08 8.38539545719E-08
|
|
8.64076823411E-08 8.90391823694E-08 9.17508231541E-08 9.45450453231E-08
|
|
9.74243638309E-08 1.00391370222E-07 1.03448734965E-07 1.06599209853E-07
|
|
1.09845630484E-07 1.13190918808E-07 1.16638085762E-07 1.20190233979E-07
|
|
1.23850560575E-07 1.27622360034E-07 1.31509027167E-07 1.35514060173E-07
|
|
1.39641063780E-07 1.43893752496E-07 1.48275953950E-07 1.52791612336E-07
|
|
1.57444791960E-07 1.62239680906E-07 1.67180594797E-07 1.72271980682E-07
|
|
1.77518421040E-07 1.82924637900E-07 1.88495497096E-07 1.94236012642E-07
|
|
2.00151351246E-07 2.06246836960E-07 2.12527955969E-07 2.19000361534E-07
|
|
2.25669879075E-07 2.32542511412E-07 2.39624444174E-07 2.46922051359E-07
|
|
2.54441901075E-07 2.62190761447E-07 2.70175606712E-07 2.78403623491E-07
|
|
2.86882217261E-07 2.95619019014E-07 3.04621892130E-07 3.13898939449E-07
|
|
3.23458510564E-07 3.33309209338E-07 3.43459901641E-07 3.53919723333E-07
|
|
3.64698088483E-07 3.75804697840E-07 3.87249547567E-07 3.99042938229E-07
|
|
4.11195484068E-07 4.23718122553E-07 4.36622124220E-07 4.49919102817E-07
|
|
4.63621025752E-07 4.77740224862E-07 4.92289407512E-07 5.07281668026E-07
|
|
5.22730499471E-07 5.38649805799E-07 5.55053914356E-07 5.71957588775E-07
|
|
5.89376042260E-07 6.07324951273E-07 6.25820469639E-07 6.44879243085E-07
|
|
6.64518424210E-07 6.84755687923E-07 7.05609247344E-07 7.27097870189E-07
|
|
7.49240895657E-07 7.72058251832E-07 7.95570473605E-07 8.19798721156E-07
|
|
8.44764798985E-07 8.70491175532E-07 8.97001003391E-07 9.24318140135E-07
|
|
9.52467169779E-07 9.81473424899E-07 1.01136300942E-06 1.04216282209E-06
|
|
1.07390058069E-06 1.10660484695E-06 1.14030505227E-06 1.17503152416E-06
|
|
1.21081551352E-06 1.24768922280E-06 1.28568583490E-06 1.32483954303E-06
|
|
1.36518558151E-06 1.40676025740E-06 1.44960098319E-06 1.49374631042E-06
|
|
1.53923596438E-06 1.58611087982E-06 1.63441323776E-06 1.68418650340E-06
|
|
1.73547546526E-06 1.78832627541E-06 1.84278649098E-06 1.89890511691E-06
|
|
1.95673265004E-06 2.01632112449E-06 2.07772415843E-06 2.14099700232E-06
|
|
2.20619658854E-06 2.27338158261E-06 2.34261243589E-06 2.41395143994E-06
|
|
2.48746278252E-06 2.56321260525E-06 2.64126906308E-06 2.72170238556E-06
|
|
2.80458493992E-06 2.88999129613E-06 2.97799829390E-06 3.06868511172E-06
|
|
3.16213333802E-06 3.25842704447E-06 3.35765286150E-06 3.45990005617E-06
|
|
3.56526061229E-06 3.67382931313E-06 3.78570382648E-06 3.90098479243E-06
|
|
4.01977591373E-06 4.14218404893E-06 4.26831930834E-06 4.39829515288E-06
|
|
4.53222849599E-06 4.67023980856E-06 4.81245322710E-06 4.95899666516E-06
|
|
5.11000192818E-06 5.26560483173E-06 5.42594532342E-06 5.59116760852E-06
|
|
5.76142027928E-06 5.93685644831E-06 6.11763388589E-06 6.30391516153E-06
|
|
6.49586778975E-06 6.69366438031E-06 6.89748279302E-06 7.10750629721E-06
|
|
7.32392373598E-06 7.54692969556E-06 7.77672467965E-06 8.01351528913E-06
|
|
8.25751440721E-06 8.50894139012E-06 8.76802226363E-06 9.03498992550E-06
|
|
9.31008435407E-06 9.59355282306E-06 9.88565012307E-06 1.01866387895E-05
|
|
1.04967893377E-05 1.08163805048E-05 1.11456994994E-05 1.14850422579E-05
|
|
1.18347137100E-05 1.21950280506E-05 1.25663090211E-05 1.29488901986E-05
|
|
1.33431152938E-05 1.37493384587E-05 1.41679246021E-05 1.45992497161E-05
|
|
1.50437012113E-05 1.55016782629E-05 1.59735921670E-05 1.64598667068E-05
|
|
1.69609385316E-05 1.74772575449E-05 1.80092873067E-05 1.85575054453E-05
|
|
1.91224040837E-05 1.97044902774E-05 2.03042864658E-05 2.09223309373E-05
|
|
2.15591783078E-05 2.22154000143E-05 2.28915848226E-05 2.35883393507E-05
|
|
2.43062886074E-05 2.50460765472E-05 2.58083666422E-05 2.65938424702E-05
|
|
2.74032083212E-05 2.82371898215E-05 2.90965345766E-05 2.99820128329E-05
|
|
3.08944181599E-05 3.18345681517E-05 3.28033051501E-05 3.38014969888E-05
|
|
3.48300377598E-05 3.58898486025E-05 3.69818785162E-05 3.81071051968E-05
|
|
3.92665358976E-05 4.04612083167E-05 4.16921915095E-05 4.29605868286E-05
|
|
4.42675288911E-05 4.56141865753E-05 4.70017640450E-05 4.84315018058E-05
|
|
4.99046777907E-05 5.14226084788E-05 5.29866500458E-05 5.45981995487E-05
|
|
5.62586961449E-05 5.79696223465E-05 5.97325053118E-05 6.15489181738E-05
|
|
6.34204814071E-05 6.53488642350E-05 6.73357860769E-05 6.93830180375E-05
|
|
7.14923844389E-05 7.36657643969E-05 7.59050934427E-05 7.82123651908E-05
|
|
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2 4 1 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 3 1 i j (l(j))
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-3.12608346764E-04 Q_int
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3 4 1 i j (l(j))
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-1.00663925515E-03 Q_int
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3 5 2 i j (l(j))
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0.00000000000E+00 Q_int
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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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4 4 1 i j (l(j))
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-2.34881602378E-03 Q_int
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4 5 2 i j (l(j))
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0.00000000000E+00 Q_int
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5 6 2 i j (l(j))
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4.72025830480E-01 Q_int
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0.00000000000E+00
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</PP_QIJ>
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</PP_NONLOCAL>
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<PP_PSWFC>
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4S 0 1.00 Wavefunction
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5.99087050935E-06 6.08141092258E-06 6.17331967892E-06 6.26661745825E-06
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6.36132525295E-06 6.45746437267E-06 6.55505644913E-06 6.65412344095E-06
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9.68169248653E-06 9.82801253114E-06 9.97654392007E-06 1.01273200735E-05
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2.89395363508E-03 2.93770285978E-03 2.98211385458E-03 3.02719664779E-03
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3.07296142053E-03 3.11941850905E-03 3.16657840720E-03 3.21445176882E-03
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3.67925823839E-03 3.73488922844E-03 3.79136217541E-03 3.84868985914E-03
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3.90688525521E-03 3.96596153792E-03 4.02593208347E-03 4.08681047315E-03
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4.14861049653E-03 4.21134615476E-03 4.27503166394E-03 4.33968145851E-03
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4.67791564165E-03 4.74866694191E-03 4.82048998026E-03 4.89340106756E-03
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4.96741676636E-03 5.04255389503E-03 5.11882953180E-03 5.19626101900E-03
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5.27486596729E-03 5.35466226006E-03 5.43566805778E-03 5.51790180253E-03
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5.60138222263E-03 5.68612833723E-03 5.77215946113E-03 5.85949520960E-03
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6.70761681546E-03 6.80914740366E-03 6.91221969580E-03 7.01685732585E-03
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7.12308430032E-03 7.23092500459E-03 7.34040420935E-03 7.45154707725E-03
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7.56437916957E-03 7.67892645313E-03 7.79521530727E-03 7.91327253103E-03
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8.03312535045E-03 8.15480142602E-03 8.27832886031E-03 8.40373620577E-03
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8.53105247264E-03 8.66030713712E-03 8.79153014965E-03 8.92475194337E-03
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9.06000344287E-03 9.19731607298E-03 9.33672176786E-03 9.47825298032E-03
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9.62194269124E-03 9.76782441931E-03 9.91593223096E-03 1.00663007505E-02
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1.02189651706E-02 1.03739612628E-02 1.05313253885E-02 1.06910945102E-02
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1.08533062028E-02 1.10179986654E-02 1.11852107331E-02 1.13549818899E-02
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1.15273522805E-02 1.17023627238E-02 1.18800547261E-02 1.20604704944E-02
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1.22436529507E-02 1.24296457462E-02 1.26184932759E-02 1.28102406936E-02
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1.30049339279E-02 1.32026196975E-02 1.34033455278E-02 1.36071597676E-02
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1.38141116065E-02 1.40242510925E-02 1.42376291501E-02 1.44542975991E-02
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1.46743091741E-02 1.48977175440E-02 1.51245773322E-02 1.53549441382E-02
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3.24420538819E-02 3.29490739121E-02 3.34645162587E-02 3.39885424045E-02
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3.45213177872E-02 3.50630119238E-02 3.56137985409E-02 3.61738557078E-02
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3.67433659764E-02 3.73225165244E-02 3.79114993049E-02 3.85105112009E-02
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3.91197541858E-02 3.97394354887E-02 4.03697677669E-02 4.10109692836E-02
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4.16632640928E-02 4.23268822301E-02 4.30020599104E-02 4.36890397331E-02
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4.73099362342E-02 4.80732087143E-02 4.88501790852E-02 4.96411493150E-02
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5.04464299540E-02 5.12663404225E-02 5.21012093079E-02 5.29513746724E-02
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5.38171843703E-02 5.46989963751E-02 5.55971791182E-02 5.65121118374E-02
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5.74441849370E-02 5.83938003584E-02 5.93613719624E-02 6.03473259232E-02
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8.04025584656E-02 8.18089757994E-02 8.32448224176E-02 8.47108715087E-02
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8.62079194817E-02 8.77367865841E-02 8.92983175230E-02 9.08933820873E-02
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9.25228757699E-02 9.41877203870E-02 9.58888646929E-02 9.76272849882E-02
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9.94039857180E-02 1.01220000059E-01 1.03076390488E-01 1.04974249336E-01
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1.06914699317E-01 1.08898894030E-01 1.10928018428E-01 1.13003289258E-01
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1.15125955449E-01 1.17297298464E-01 1.19518632590E-01 1.21791305174E-01
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1.24116696788E-01 1.26496221322E-01 1.28931325990E-01 1.31423491251E-01
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1.33974230620E-01 1.36585090371E-01 1.39257649118E-01 1.41993517256E-01
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2.79338834574E-01 2.85252088014E-01 2.91280377019E-01 2.97423362080E-01
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3.03680428633E-01 3.10050664422E-01 3.16532835865E-01 3.23125363438E-01
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3.86957930894E-01 3.94471713848E-01 4.02047784155E-01 4.09678218054E-01
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4.17354370801E-01 4.25066848865E-01 4.32805483537E-01 4.40559306307E-01
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4.48316526447E-01 4.56064511224E-01 4.63789769252E-01 4.71477937512E-01
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4.79113772593E-01 4.86681146788E-01 4.94163049672E-01 5.01541595865E-01
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5.01026381371E-01 4.93253942723E-01 4.85266473895E-01 4.77076332869E-01
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4.68696069601E-01 4.60138405140E-01 4.51416210091E-01 4.42542255728E-01
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4.33529865861E-01 4.24392224296E-01 4.15142572209E-01 4.05794183782E-01
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3.96360341412E-01 3.86854310528E-01 3.77289314088E-01 3.67678506819E-01
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3.58034949276E-01 3.48371581779E-01 3.38701198328E-01 3.29036420569E-01
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3.19389671910E-01 3.09773151870E-01 3.00198810774E-01 2.90678324881E-01
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2.81223072060E-01 2.71844108116E-01 2.62552143872E-01 2.53357523111E-01
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2.44270201502E-01 2.35299726591E-01 2.26455218982E-01 2.17745354797E-01
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2.09178349515E-01 2.00761943280E-01 1.92503387766E-01 1.84409434668E-01
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1.76486325907E-01 1.68739785585E-01 1.61175013770E-01 1.53796682127E-01
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1.46608931443E-01 1.39615371060E-01 1.32819080223E-01 1.26222611335E-01
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1.19827995111E-01 1.13636747601E-01 1.07649879023E-01 1.01867904389E-01
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9.62908558190E-02 9.09182964964E-02 8.57493361662E-02 8.07826480799E-02
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7.60164872849E-02 7.14487101424E-02 6.70767949540E-02 6.28978635693E-02
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5.89087038423E-02 5.51057928008E-02 5.14853203901E-02 4.80432136495E-02
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4.47751611826E-02 4.16766377798E-02 3.87429290564E-02 3.59691559712E-02
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3.33502990950E-02 3.08812225043E-02 2.85566971805E-02 2.63714238031E-02
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2.43200548321E-02 2.23972157850E-02 2.05975256192E-02 1.89156161448E-02
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1.73461503978E-02 1.58838399175E-02 1.45234608792E-02 1.32598690444E-02
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1.20880135009E-02 1.10029491746E-02 9.99984810412E-03 9.07400947749E-03
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8.22086844170E-03 7.43600370019E-03 6.71514392106E-03 6.05418317032E-03
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5.44926603780E-03 4.89659582086E-03 4.39253177217E-03 3.93360177313E-03
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3.51650231513E-03 3.13809766117E-03 2.79541825062E-03 2.48565840908E-03
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2.20617342680E-03 1.95447606898E-03 1.72823258133E-03 1.52525825300E-03
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1.34351259796E-03 1.18109421381E-03 1.03623537509E-03 9.07296415262E-04
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7.92759948873E-04 6.91224982167E-04 6.01400956574E-04 5.22106010084E-04
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4.52294592518E-04 3.90968699625E-04 3.37214497253E-04 2.90201520893E-04
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2.49176831339E-04 2.13459391703E-04 1.82434676699E-04 1.55549522850E-04
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1.32307225959E-04 1.12262890075E-04 9.50190301464E-05 8.02214286586E-05
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6.75552447851E-05 5.67413729919E-05 4.75330465615E-05 3.97126802131E-05
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3.30889448544E-05 2.74940665190E-05 2.27813407191E-05 1.88228527694E-05
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1.55073941100E-05 1.27385642713E-05 1.04330478637E-05 8.51905584238E-06
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6.93492027325E-06 5.62783190610E-06 4.55271002862E-06 3.67119432516E-06
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2.95074878110E-06 2.36386804882E-06 1.88737711394E-06 1.50181555987E-06
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1.19089821586E-06 9.41044479376E-07 7.40969120203E-07 5.81327892733E-07
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4.54411799208E-07 3.53884353360E-07 2.74556686695E-07 2.12195814296E-07
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1.63361830075E-07 1.25270230490E-07 9.56759688415E-08 7.27762182020E-08
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5.51291691139E-08 4.15865082786E-08 3.12375168242E-08 2.33629920440E-08
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1.73974357242E-08 1.28981665458E-08 9.52020498343E-09 6.99594819635E-09
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5.11880129447E-09 3.73006180344E-09 2.70846795107E-09 1.96192038346E-09
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1.42097298947E-09 1.02405875974E-09 7.34286932547E-10 5.23811892060E-10
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3.71723314832E-10 2.62400641880E-10 1.84236580083E-10 1.28652260423E-10
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8.93416033711E-11 6.16947858837E-11 4.23608497653E-11 2.89177751486E-11
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1.96250630978E-11 1.32392872788E-11 8.87741070890E-12 5.91611208285E-12
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3.91809045107E-12 2.57845470053E-12 1.68597029480E-12 1.09522524835E-12
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7.06768532339E-13 4.53030725529E-13 2.88410198219E-13 1.82339689387E-13
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1.14470587786E-13 7.13513991519E-14 4.41529808603E-14 2.71218234996E-14
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1.65360093725E-14
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3D 2 7.00 Wavefunction
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2.94504906899E-14 3.08060337488E-14 3.22239695538E-14 3.37071699093E-14
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3.52586388028E-14 3.68815184892E-14 3.85790958544E-14 4.03548090726E-14
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4.22122545700E-14 4.41551943084E-14 4.61875634049E-14 4.83134781012E-14
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5.05372441013E-14 5.28633652911E-14 5.52965528611E-14 5.78417348475E-14
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6.05040661137E-14 6.32889387902E-14 6.62019931959E-14 6.92491292616E-14
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7.24365184790E-14 7.57706164005E-14 7.92581757138E-14 8.29062599183E-14
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8.67222576312E-14 9.07138975520E-14 9.48892641155E-14 9.92568138658E-14
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1.03825392584E-13 1.08604253203E-13 1.13603074548E-13 1.18831980941E-13
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1.24301562705E-13 1.30022897612E-13 1.36007573319E-13 1.42267710841E-13
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1.48815989095E-13 1.55665670582E-13 1.62830628248E-13 1.70325373582E-13
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1.78165086002E-13 1.86365643606E-13 1.94943655326E-13 2.03916494566E-13
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2.13302334392E-13 2.23120184338E-13 2.33389928904E-13 2.44132367832E-13
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2.55369258233E-13 2.67123358649E-13 2.79418475150E-13 2.92279509549E-13
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3.05732509834E-13 3.19804722930E-13 3.34524649876E-13 3.49922103554E-13
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3.66028269069E-13 3.82875766912E-13 4.00498719020E-13 4.18932817896E-13
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4.38215398887E-13 4.58385515810E-13 4.79484020045E-13 5.01553643270E-13
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5.24639084016E-13 5.48787098188E-13 5.74046593766E-13 6.00468729861E-13
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6.28107020326E-13 6.57017442144E-13 6.87258548798E-13 7.18891588862E-13
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7.51980630052E-13 7.86592688982E-13 8.22797866899E-13 8.60669491660E-13
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9.00284266245E-13 9.41722424109E-13 9.85067891680E-13 1.03040845834E-12
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1.07783595423E-12 1.12744643624E-12 1.17934038254E-12 1.23362289611E-12
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1.29040391758E-12 1.34979844792E-12 1.41192678135E-12 1.47691474898E-12
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1.54489397363E-12 1.61600213648E-12 1.69038325585E-12 1.76818797891E-12
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1.84957388681E-12 1.93470581383E-12 2.02375618121E-12 2.11690534635E-12
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2.21434196815E-12 2.31626338906E-12 2.42287603478E-12 2.53439583233E-12
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2.65104864742E-12 2.77307074184E-12 2.90070925202E-12 3.03422268955E-12
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3.17388146476E-12 3.31996843439E-12 3.47277947444E-12 3.63262407949E-12
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3.79982598946E-12 3.97472384534E-12 4.15767187505E-12 4.34904061083E-12
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4.54921763975E-12 4.75860838868E-12 4.97763694541E-12 5.20674691759E-12
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5.44640233117E-12 5.69708857024E-12 5.95931336005E-12 6.23360779539E-12
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6.52052741616E-12 6.82065333261E-12 7.13459340223E-12 7.46298346089E-12
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7.80648861063E-12 8.16580456669E-12 8.54165906661E-12 8.93481334412E-12
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9.34606367091E-12 9.77624296933E-12 1.02262224994E-11 1.06969136233E-11
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1.11892696513E-11 1.17042877726E-11 1.22430110746E-11 1.28065306561E-11
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1.33959878366E-11 1.40125764682E-11 1.46575453534E-11 1.53322007744E-11
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1.60379091389E-11 1.67760997471E-11 1.75482676871E-11 1.83559768627E-11
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1.92008631606E-11 2.00846377640E-11 2.10090906182E-11 2.19760940559E-11
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2.29876065891E-11 2.40456768759E-11 2.51524478698E-11 2.63101611598E-11
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2.75211615106E-11 2.87879016111E-11 3.01129470423E-11 3.14989814735E-11
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1.54415586543E-05 1.22973618691E-05 9.75900705687E-06 7.71704958183E-06
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6.08033532398E-06 4.77323025780E-06 3.73321708758E-06 2.90881947421E-06
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2.57247713240E-07 1.92397155176E-07 1.43271809729E-07 1.06220765245E-07
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7.83999675953E-08 5.76037705991E-08 4.21293634880E-08 3.06681665798E-08
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2.22192411826E-08 1.60205817050E-08 1.14948614439E-08 8.20680217833E-09
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5.82984420350E-09 4.12021949802E-09 2.89688703104E-09 2.02608545135E-09
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1.40950324695E-09 9.75267632904E-10 6.71117726988E-10 4.59260954440E-10
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6.32814597527E-11 4.18444784141E-11 2.75150855816E-11 1.79963993518E-11
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1.17134565336E-11 7.57609736787E-12 4.86888031608E-12 3.10883256647E-12
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1.97202045152E-12 1.24260204843E-12 7.77713350764E-13 4.83430110506E-13
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2.98424069001E-13 1.82927456743E-13 1.11333859473E-13 6.72723970079E-14
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4.03520210623E-14 2.40253350257E-14 1.41973068058E-14 8.32589690397E-15
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4.84507532177E-15 2.79750108944E-15 1.60249337422E-15 9.10616211968E-16
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5.13270977463E-16 2.86941747601E-16 1.59092204774E-16 8.74786519125E-17
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4.77064502951E-17 2.58085589790E-17 1.38573645787E-17 7.39263887992E-18
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3.92729349710E-18 2.06655247298E-18 1.07695969493E-18 5.55766424132E-19
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2.83964522410E-19 1.43632599361E-19 7.19111921028E-20 3.56312439742E-20
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1.74699680077E-20 8.47450903155E-21 4.06660551450E-21 1.93008927306E-21
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9.05904498026E-22 4.20414720879E-22 1.92882878721E-22 8.74698629179E-23
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3.92012462382E-23 1.73597920094E-23 7.59482548428E-24 3.28204081734E-24
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1.40070320055E-24 5.90263692902E-25 2.45563837631E-25 1.00837121334E-25
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|
4.08631763040E-26 1.63386461541E-26 6.44447419075E-27 2.50703365416E-27
|
|
9.61715023708E-28
|
|
</PP_RHOATOM>
|