***************************************************
                    Input file
***************************************************

 System.CurrrentDirectory    ./
 System.Name                 Hg_CA
 Log.print                   OFF

 <<< Calculation type >>>
 eq.type                     dirac2
 calc.type                   VPS
 xc.type                     LDA

 <<< Atom >>>
 AtomSpecies                 80
 max.ocupied.N               6
 total.electron              80.0000
 valence.electron            18.0000

 <ocupied.electrons
 1  2.0000 
 2  2.0000  6.0000 
 3  2.0000  6.0000  10.0000 
 4  2.0000  6.0000  10.0000  14.0000 
 5  2.0000  6.0000  10.0000  0.0000  0.0000 
 6  2.0000  0.0000  0.0000  0.0000  0.0000  0.0000 
 ocupied.electrons>

 <<< parameters for solving 1D-differential equations >>>
 grid.xmin                   -7.500
 grid.xmax                    3.700
 grid.num                    14000
 grid.num.output             2000

 <<< SCF >>>
 scf.maxIter                 65
 scf.Mixing.Type             Simple
 scf.Init.Mixing.Weight      0.10000
 scf.Min.Mixing.Weight       0.00100
 scf.Max.Mixing.Weight       0.30000
 scf.Mixing.History          7
 scf.Mixing.StartPulay       4
 scf.criterion               0.00000000000010

 <<< Pseudo potential >>>
 vps.type                    TM
 number.vps                  5
 <pseudo.NandL
  0    5   1   1.6000
  1    5   2   1.5000
  2    5   3   1.8000
  3    6   0   1.9000
  4    6   1   2.0000
 pseudo.NandL>
 Blochl.projector.num        2
 local.type                  Polynomial
 local.part.vps              5
 local.cutoff                1.70000
 local.origin.ratio          2.60000
 log.deri.RadF.calc          ON
 log.deri.MinE               -3.70000
 log.deri.MaxE               2.30000
 log.deri.num                50
 <log.deri.R
  0   2.8000  2.8000
  1   2.8000  2.8000
  2   2.8000  2.8000
  3   2.8000  2.8000
 log.deri.R>
 ghost.check                 OFF

charge.states.num            1
<charge.states
   0.000
charge.states>

 <<< Core electron density for partial core correction >>>
 charge.pcc.calc             ON
 pcc.ratio                   0.01000
 pcc.ratio.origin            6.00000

 <<< Pseudo atomic orbitals >>>
 maxL.pao                    4
 num.pao                     5
 radial.cutoff.pao           11.00000
 height.of.wall              20000.00000
 rising.edge                 0.20000
 search.LowerE               -3.00000
 search.UpperE               7.00000
 num.of.partition            4000
 matching.point.ratio        0.60000

***************************************************
    SCF history in all electrons calculations      
***************************************************


***************************************************
 Eigenvalues (Hartree) in all electrons calculations
***************************************************

                         j=l+1/2                j=l-1/2
 n=  1  l=  0     -2993.5688741165450    -2993.5688741165450
 n=  2  l=  0      -531.1334502629672     -531.1334502629672
 n=  2  l=  1      -445.7929829728530     -516.8081557311889
 n=  3  l=  0      -125.9536750703817     -125.9536750703817
 n=  3  l=  1      -102.2935511293485     -118.0252978866726
 n=  3  l=  2       -82.4034186368560      -85.7814365658905
 n=  4  l=  0       -27.5437541418066      -27.5437541418066
 n=  4  l=  1       -20.0574547056950      -23.8659475389291
 n=  4  l=  2       -12.4372545996587      -13.1491074420400
 n=  4  l=  3        -3.3560518392393       -3.5080557997043
 n=  5  l=  0        -4.2115415753379       -4.2115415753379
 n=  5  l=  1        -2.2634890187195       -2.9365260141053
 n=  5  l=  2        -0.3425341936893       -0.4097058107644
 n=  6  l=  0        -0.2550719484866       -0.2550719484866


***************************************************
  Energies (Hartree) in all electrons calculations 
***************************************************

 Eeigen =   -12082.1289889406817
 Ekin   =    22318.7625391195397
 EHart  =     7668.3301099868804
 Exc    =     -364.3381682230381
 Eec    =   -49253.8266452170574
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =   -19631.0721643336765


***********************************************************
** DATA for factorized norm conserving pseudo potentials **
***********************************************************

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons = 1842.4573021473 1842.4573021473
<VPS> L=0, dif of log deris for semi local    = 57843.6070140003 57843.6070140003
<VPS> L=1, dif of log deris for all electrons = 1751.8832306158 7586.3633852792
<VPS> L=1, dif of log deris for semi local    = 6766.9134073462 83121.6694743919
<VPS> L=2, dif of log deris for all electrons =    1.4664450759   73.4657509435
<VPS> L=2, dif of log deris for semi local    =    0.3677967661   15.0110303144
<VPS> L=3, dif of log deris for all electrons = 12957.7991017314 50288.7113204216
<VPS> L=3, dif of log deris for semi local    = 34008.8138699073  813.2374201965

<project.energies
 8
 0    2.65225686988996e+00   2.65225686988996e+00
 0    6.03691589101733e+00   6.03691589101733e+00
 1    6.61667561753114e-01   8.06453856059488e-01
 1    2.09889345901892e+00   2.54941765679990e+00
 2    1.82985282532072e+00   1.82027328910834e+00
 2    4.15309405116899e+00   4.11463794410623e+00
 3    4.03765251298907e+00   4.21871085600268e+00
 3    5.11886772214398e+00   5.14559712124719e+00
project.energies>

<Pseudo.Potentials
-7.50000000000000e+00 5.53084370147834e-04  -2.75199050254545e+01   2.04338364343325e+00 2.04338364343325e+00  2.69220115205596e+00 2.69220115205596e+00  9.40855518189612e-03 8.09895453280364e-03  7.49928344139587e-03 5.33151691519369e-03  3.46379617597197e-06 3.30973979569214e-06  4.24156473156726e-06 3.83009257687770e-06  5.18775656065840e-10 5.35174857575888e-10  1.23071980792616e-09 1.31015499280685e-09
-7.49439769884942e+00 5.56191611073859e-04  -2.75199050254545e+01   2.04338366855032e+00 2.04338366855032e+00  2.69220123967094e+00 2.69220123967094e+00  9.46141286900418e-03 8.14445492675312e-03  7.54141523708657e-03 5.36147031471580e-03  3.50282498805974e-06 3.34703277703091e-06  4.28935745994739e-06 3.87324904423379e-06  5.27568385558694e-10 5.44245535989851e-10  1.25157941435011e-09 1.33236094567489e-09
-7.48879539769885e+00 5.59316308552072e-04  -2.75199050254545e+01   2.04338369395043e+00 2.04338369395043e+00  2.69220132827329e+00 2.69220132827329e+00  9.51456751529369e-03 8.19021094769194e-03  7.58378374113999e-03 5.39159200691476e-03  3.54229356406195e-06 3.38474596399147e-06  4.33768870797473e-06 3.91689179271048e-06  5.36510143441405e-10 5.53469953729798e-10  1.27279257504872e-09 1.35494327208922e-09
-7.48319309654827e+00 5.62458560653794e-04  -2.75199050254545e+01   2.04338371963679e+00 2.04338371963679e+00  2.69220141787413e+00 2.69220141787413e+00  9.56802078914690e-03 8.23622403181836e-03  7.62639028357481e-03 5.42188293749625e-03  3.58220685912356e-06 3.42288409135198e-06  4.38656454370181e-06 3.96102630178081e-06  5.45603455614668e-10 5.62850716541714e-10  1.29436528256570e-09 1.37790835135965e-09
-7.47759079539770e+00 5.65618466001308e-04  -2.75199050254545e+01   2.04338374561261e+00 2.04338374561261e+00  2.69220150848471e+00 2.69220150848471e+00  9.62177436832004e-03 8.28249562340058e-03  7.66923620188488e-03 5.45234405748292e-03  3.62256988422347e-06 3.46145194724169e-06  4.43599110355869e-06 4.00565811266395e-06  5.54850890791302e-10 5.72390474337004e-10  1.31630363101692e-09 1.40126267092360e-09
-7.47198849424712e+00 5.68796123770962e-04  -2.75199050254545e+01   2.04338377188116e+00 2.04338377188116e+00  2.69220160011641e+00 2.69220160011641e+00  9.67582993999605e-03 8.32902717482211e-03  7.71232284108136e-03 5.48297632324428e-03  3.66338770680364e-06 3.50045437374214e-06  4.48597459312345e-06 4.05079282902109e-06  5.64255061221894e-10 5.82091921941071e-10  1.33861381781216e-09 1.42501282817888e-09
-7.46638619309655e+00 5.71991633696280e-04  -2.75199050254545e+01   2.04338379844573e+00 2.04338379844573e+00  2.69220169278071e+00 2.69220169278071e+00  9.73018920083753e-03 8.37582014662738e-03  7.75565155373498e-03 5.51378069652684e-03  3.70466545140536e-06 3.53989626749511e-06  4.53652128790156e-06 4.09643611765923e-06  5.73818623432754e-10 5.91957799854590e-10  1.36130214540598e-09 1.44916553234756e-09
-7.46078389194597e+00 5.75205096071089e-04  -2.75199050254545e+01   2.04338382530966e+00 2.04338382530966e+00  2.69220178648927e+00 2.69220178648927e+00  9.78485385704001e-03 8.42287600756765e-03  7.79922370001856e-03 5.54475814448445e-03  3.74640830031263e-06 3.57978258031742e-06  4.58763753411383e-06 4.14259370924266e-06  5.83544278976353e-10 6.01990895027673e-10  1.38437502307824e-09 1.47372760637141e-09
-7.45518159079540e+00 5.78436611752670e-04  -2.75199050254545e+01   2.04338385247631e+00 2.04338385247631e+00  2.69220188125382e+00 2.69220188125382e+00  9.83982562438551e-03 8.47019623464705e-03  7.84304064774972e-03 5.57590963970861e-03  3.78862149420278e-06 3.62011831982262e-06  4.63932974949336e-06 4.18927139901271e-06  5.93434775194495e-10 6.12194041647164e-10  1.40783896874485e-09 1.49870598883948e-09
-7.44957928964482e+00 5.81686282164923e-04  -2.75199050254545e+01   2.04338387994910e+00 2.04338387994910e+00  2.69220197708628e+00 2.69220197708628e+00  9.89510622829646e-03 8.51778231316907e-03  7.88710377243392e-03 5.60723616025917e-03  3.83131033280455e-06 3.66090855004979e-06  4.69160442409140e-06 4.23647504751546e-06  6.03492905994426e-10 6.22570121937277e-10  1.43170061079917e-09 1.52410773594838e-09
-7.44397698849425e+00 5.84954209301550e-04  -2.75199050254545e+01   2.04338390773148e+00 2.04338390773148e+00  2.69220207399866e+00 2.69220207399866e+00  9.95069740388986e-03 8.56563573678315e-03  7.93141445730780e-03 5.63873868969516e-03  3.87448017556338e-06 3.70215839209930e-06  4.74446812109237e-06 4.28421058133781e-06  6.13721512638096e-10 6.33122066973806e-10  1.45596668998467e-09 1.54994002349576e-09
-7.43837468734367e+00 5.88240495729254e-04  -2.75199050254545e+01   2.04338393582693e+00 2.04338393582693e+00  2.69220217200313e+00 2.69220217200313e+00  1.00066008960317e-02 8.61375800753160e-03  7.97597409338250e-03 5.67041821710568e-03  3.91813644231438e-06 3.74387302477580e-06  4.79792747763803e-06 4.33248399385165e-06  6.24123484544793e-10 6.43852857512132e-10  1.48064406129930e-09 1.57621014890759e-09
-7.43277238619310e+00 5.91545244590964e-04  -2.75199050254545e+01   2.04338396423899e+00 2.04338396423899e+00  2.69220227111200e+00 2.69220227111200e+00  1.00628184593919e-02 8.66215063589682e-03  8.02078407948759e-03 5.70227573714115e-03  3.96228461396282e-06 3.78605768523850e-06  4.85198920566093e-06 4.38130134596658e-06  6.34701760107396e-10 6.54765524829271e-10  1.50573969593220e-09 1.60292553329982e-09
-7.42717008504252e+00 5.94868559609063e-04  -2.75199050254545e+01   2.04338399297120e+00 2.04338399297120e+00  2.69220237133769e+00 2.69220237133769e+00  1.01193518584992e-02 8.71081514084865e-03  8.06584582231486e-03 5.73431225004441e-03  4.00693023317218e-06 3.82871766965864e-06  4.90666009272720e-06 4.43066876689095e-06  6.45459327522433e-10 6.65863151580178e-10  1.53126068323306e-09 1.63009372357492e-09
-7.42156778389195e+00 5.98210545088654e-04  -2.75199050254545e+01   2.04338402202719e+00 2.04338402202719e+00  2.69220247269280e+00 2.69220247269280e+00  1.01762028677967e-02 8.75975304989221e-03  8.11116073646268e-03 5.76652876168259e-03  4.05207890506021e-06 3.87185833388453e-06  4.96194700288903e-06 4.48059245490171e-06  6.56399225634258e-10 6.77148872668598e-10  1.55721423271519e-09 1.65772239455412e-09
-7.41596548274137e+00 6.01571305920826e-04  -2.75199050254545e+01   2.04338405141060e+00 2.04338405141060e+00  2.69220257519003e+00 2.69220257519003e+00  1.02333732716977e-02 8.80896589911574e-03  8.15673024448045e-03 5.79892628357833e-03  4.09773629790252e-06 3.91548509411400e-06  5.01785687754648e-06 4.53107867812275e-06  6.67524544793483e-10 6.88625876132639e-10  1.58360767609218e-09 1.68581935114555e-09
-7.41036318159080e+00 6.04950947585948e-04  -2.75199050254545e+01   2.04338408112511e+00 2.04338408112511e+00  2.69220267884226e+00 2.69220267884226e+00  1.02908648646415e-02 8.85845523323896e-03  8.20255577691338e-03 5.83150583294203e-03  4.14390814384437e-06 3.95960342757439e-06  5.07439673631927e-06 4.58213377531203e-06  6.78838427730000e-10 7.00297404045383e-10  1.61044846934938e-09 1.71439253054942e-09
-7.40476088044022e+00 6.08349576156982e-04  -2.75199050254545e+01   2.04338411117446e+00 2.04338411117446e+00  2.69220278366250e+00 2.69220278366250e+00  1.03486794511496e-02 8.90822260566154e-03  8.24863877234735e-03 5.86426843270370e-03  4.19060023962032e-06 4.00421887321029e-06  5.13157367792824e-06 4.63376415665770e-06  6.90344070440782e-10 7.12166753430756e-10  1.63774419485030e-09 1.74345000450031e-09
-7.39915857928964e+00 6.11767298302809e-04  -2.75199050254545e+01   2.04338414156242e+00 2.04338414156242e+00  2.69220288966390e+00 2.69220288966390e+00  1.04068188458831e-02 8.95826957851189e-03  8.29498067745427e-03 5.89721511154517e-03  4.23781844728201e-06 4.04933703237902e-06  5.18939488108674e-06 4.68597630458305e-06  7.02044723092733e-10 7.24237277194905e-10  1.66550256347882e-09 1.77299998154766e-09
-7.39355627813907e+00 6.15204221291578e-04  -2.75199050254545e+01   2.04338417229280e+00 2.04338417229280e+00  2.69220299685976e+00 2.69220299685976e+00  1.04652848736987e-02 9.00859772269621e-03  8.34158294703750e-03 5.93034690393245e-03  4.28556869493424e-06 4.09496356955381e-06  5.24786760540216e-06 4.73877677456062e-06  7.13943690940844e-10 7.36512385073393e-10  1.69373141681764e-09 1.80305080937480e-09
-7.38795397698849e+00 6.18660452994075e-04  -2.75199050254545e+01   2.04338420336946e+00 2.04338420336946e+00  2.69220310526353e+00 2.69220310526353e+00  1.05240793697068e-02 9.05920861794791e-03  8.38844704407768e-03 5.96366485014852e-03  4.33385697747920e-06 4.14110421303515e-06  5.30699919228758e-06 4.79217219593552e-06  7.26044335261920e-10 7.48995544594420e-10  1.72243872936379e-09 1.83361097715741e-09
-7.38235167583792e+00 6.22136101887105e-04  -2.75199050254545e+01   2.04338423479629e+00 2.04338423479629e+00  2.69220321488883e+00 2.69220321488883e+00  1.05832041793286e-02 9.11010385287713e-03  8.43557443977866e-03 5.99716999632588e-03  4.38268935736919e-06 4.18776475566991e-06  5.36679706588366e-06 4.84616927275788e-06  7.38350074304120e-10 7.61690282058389e-10  1.75163261078151e-09 1.86468911796184e-09
-7.37674937468734e+00 6.25631277056898e-04  -2.75199050254545e+01   2.04338426657725e+00 2.04338426657725e+00  2.69220332574941e+00 2.69220332574941e+00  1.06426611583545e-02 9.16128502502074e-03  8.48296661361385e-03 6.03086339447963e-03  4.43207196536782e-06 4.23495105557875e-06  5.42726873399097e-06 4.90077478462492e-06  7.50864384252600e-10 7.74600183534066e-10  1.78132130819350e-09 1.89629401118414e-09
-7.37114707353677e+00 6.29146088202533e-04  -2.75199050254545e+01   2.04338429871632e+00 2.04338429871632e+00  2.69220343785919e+00 2.69220343785919e+00  1.07024521730020e-02 9.21275374089240e-03  8.53062505337260e-03 6.06474610254045e-03  4.48201100131968e-06 4.28266903689158e-06  5.48842178901278e-06 4.95599558753220e-06  7.63590800211512e-10 7.87728895871625e-10  1.81151320851086e-09 1.92843458503046e-09
-7.36554477238619e+00 6.32680645639383e-04  -2.75199050254545e+01   2.04338433121753e+00 2.04338433121753e+00  2.69220355123222e+00 2.69220355123222e+00  1.07625790999743e-02 9.26451161603317e-03  8.57855125520719e-03 6.09881918438815e-03  4.53251273492885e-06 4.33092469049145e-06  5.55026390890854e-06 5.01183861473483e-06  7.76532917202672e-10 8.01080127732873e-10  1.84221684080263e-09 1.96111991903943e-09
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3.51972636318159e+00 3.37751850650577e+01  -5.32935643906355e-01   1.63092804559651e-15 1.63092804559651e-15  -1.68750817199377e-15 -1.68750817199377e-15  2.95310579882896e-35 2.46195986091676e-39  -3.82619218283348e-35 -3.38990987896076e-39  8.88642772245212e-18 7.86351010007217e-19  -1.04049148124775e-17 -9.46198264299222e-19  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.52532866433217e+00 3.39649348446260e+01  -5.29958325639414e-01   1.41085273226349e-15 1.41085273226349e-15  -1.45979824074933e-15 -1.45979824074933e-15  1.97995454492365e-35 1.56724819030592e-39  -2.56532916531394e-35 -2.15796855081047e-39  7.52640830075631e-18 6.56625149599645e-19  -8.81250314734040e-18 -7.90102492724802e-19  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
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3.54773786893447e+00 3.47346542074888e+01  -5.18214457907446e-01   7.84205107490204e-16 7.84205107490204e-16  -8.11411371537527e-16 -8.11411371537527e-16  3.91714690528007e-36 2.51301165642110e-40  -5.07525832403051e-36 -3.46020976409310e-40  3.83982943075324e-18 3.16274434852809e-19  -4.49597834009719e-18 -3.80566783565928e-19  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
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3.55894247123562e+00 3.51260307084298e+01  -5.12440478975874e-01   5.82016097726708e-16 5.82016097726708e-16  -6.02208045399728e-16 -6.02208045399728e-16  1.72006732221444e-36 9.91801858380949e-41  -2.22860931687830e-36 -1.36563026210001e-40  2.72844039311332e-18 2.18258701283394e-19  -3.19467824842520e-18 -2.62626645693740e-19  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.56454477238619e+00 3.53233695704137e+01  -5.09577659766402e-01   5.00828686625178e-16 5.00828686625178e-16  -5.18204069441954e-16 -5.18204069441954e-16  1.13611093079021e-36 6.20792619642843e-41  -1.47200517175053e-36 -8.54781085062905e-41  2.29690804860896e-18 1.81051018771198e-19  -2.68940650446483e-18 -2.17855438325553e-19  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
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3.60936318159080e+00 3.69425196458473e+01  -4.87243430425382e-01   1.46391948907352e-16 1.46391948907352e-16  -1.51470943443815e-16 -1.51470943443815e-16  3.80073495742437e-38 1.33702803522652e-42  -4.92444136424031e-38 -1.84098391595623e-42  5.61006505623749e-19 3.91876903540185e-20  -6.56874189256542e-19 -4.71540238880402e-20  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.61496548274137e+00 3.71500635851624e+01  -4.84521377992846e-01   1.25081185653099e-16 1.25081185653099e-16  -1.29420832765352e-16 -1.29420832765352e-16  2.46052863337137e-38 8.18149868571124e-43  -3.18799700439060e-38 -1.12652927504373e-42  4.68449765449064e-19 3.22197872735989e-20  -5.48501100700881e-19 -3.87696573139454e-20  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.62056778389195e+00 3.73587735111822e+01  -4.81814532680573e-01   1.06786216613112e-16 1.06786216613112e-16  -1.10491142190186e-16 -1.10491142190186e-16  1.58926225890038e-38 4.99349541480441e-43  -2.05913654719198e-38 -6.87566025172339e-43  3.90800317485033e-19 2.64640046321022e-20  -4.57582663821804e-19 -3.18438125283652e-20  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.62617008504252e+00 3.75686559744472e+01  -4.79122809531893e-01   9.10929775839218e-17 9.10929775839218e-17  -9.42534429746274e-17 -9.42534429746274e-17  1.02415066487890e-38 3.03983563366047e-43  -1.32694683529484e-38 -4.18562185623392e-43  3.25717792316653e-19 2.17143109522217e-20  -3.81378593409897e-19 -2.61285763446426e-20  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.63177238619310e+00 3.77797175622993e+01  -4.76446124064762e-01   7.76424347427869e-17 7.76424347427869e-17  -8.03362457805178e-17 -8.03362457805178e-17  6.58457983358391e-39 1.84570969001750e-43  -8.53135146122128e-39 -2.54140228034621e-43  2.71219394472004e-19 1.77988470418393e-20  -3.17567278303173e-19 -2.14171542290602e-20  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.63737468734367e+00 3.79919648990878e+01  -4.73784392269101e-01   6.61235239958713e-17 6.61235239958713e-17  -6.84176950962551e-17 -6.84176950962551e-17  4.22360207367430e-39 1.11773458376222e-43  -5.47233725202480e-39 -1.53903623638226e-43  2.25626839921900e-19 1.45744043543457e-20  -2.64183652069100e-19 -1.75372262704733e-20  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.64297698849425e+00 3.82054046463781e+01  -4.71137530604170e-01   5.62669621131171e-17 5.62669621131171e-17  -5.82191656845945e-17 -5.82191656845945e-17  2.70285894843812e-39 6.75103133668834e-44  -3.50197737193344e-39 -9.29566391956309e-44  1.87520925516789e-19 1.19217710240148e-20  -2.19565999667179e-19 -1.43453471949255e-20  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.64857928964482e+00 3.84200435031602e+01  -4.68505455995938e-01   4.78398264618149e-17 4.78398264618149e-17  -4.94996542900954e-17 -4.94996542900954e-17  1.72561519267604e-39 4.06679052695666e-44  -2.23580540623619e-39 -5.59966730957178e-44  1.55702669328422e-19 9.74181326183110e-21  -1.82310457769250e-19 -1.17222312160116e-20  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.65418159079540e+00 3.86358882060592e+01  -4.65888085834479e-01   4.06408118031534e-17 4.06408118031534e-17  -4.20508718954832e-17 -4.20508718954832e-17  1.09910558493593e-39 2.44330567276957e-44  -1.42406414919285e-39 -3.36425074159702e-44  1.29160103040412e-19 7.95217933230305e-21  -1.51232132883178e-19 -9.56878601755213e-21  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.65978389194597e+00 3.88529455295470e+01  -4.63285337971379e-01   3.44960830213074e-17 3.44960830213074e-17  -3.56929525823769e-17 -3.56929525823769e-17  6.98400325584827e-40 1.46400368835852e-44  -9.04887655304363e-40 -2.01582513080828e-44  1.07039921423101e-19 6.48453008322804e-21  -1.25331906484713e-19 -7.80278032145078e-21  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.66538619309655e+00 3.90712222861542e+01  -4.60697130717157e-01   2.92556519383495e-17 2.92556519383495e-17  -3.02707046575586e-17 -3.02707046575586e-17  4.42724605985885e-40 8.74860723685343e-45  -5.73619599233428e-40 -1.20461906953069e-44  8.86233017819142e-20 5.28221434970942e-21  -1.03768122643844e-19 -6.35604675958638e-21  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.67098849424712e+00 3.92907253266847e+01  -4.58123382838702e-01   2.47902146386091e-17 2.47902146386091e-17  -2.56503382631448e-17 -2.56503382631448e-17  2.79976589995050e-40 5.21389187394146e-45  -3.62753934943241e-40 -7.17914895255571e-45  7.33053000537744e-20 4.29831983155222e-21  -8.58324634415067e-20 -5.17213654201086e-21  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.67659079539770e+00 3.95114615404303e+01  -4.55564013556722e-01   2.09883931020124e-17 2.09883931020124e-17  -2.17166113207723e-17 -2.17166113207723e-17  1.76629489206260e-40 3.09888438540921e-45  -2.28851474889165e-40 -4.26693911481068e-45  6.05773117455228e-20 3.49404054023972e-21  -7.09294129203336e-20 -4.20435504445442e-21  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.68219309654827e+00 3.97334378553869e+01  -4.53018942543212e-01   1.77543315194100e-17 1.77543315194100e-17  -1.83703424613771e-17 -1.83703424613771e-17  1.11161072168049e-40 1.83680363500463e-45  -1.44026802594087e-40 -2.52914617310409e-45  5.00121567155839e-20 2.83731087824016e-21  -5.85587932186552e-20 -3.41411822724812e-21  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.68779539769885e+00 3.99566612384720e+01  -4.50488089918928e-01   1.50056005312969e-17 1.50056005312969e-17  -1.55262425600062e-17 -1.55262425600062e-17  6.97885197343960e-41 1.08574143837952e-45  -9.04221165295280e-41 -1.49498811717804e-45  4.12513969756676e-20 2.30166334383198e-21  -4.83009152852940e-20 -2.76957813689485e-21  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.69339769884943e+00 4.01811386957437e+01  -4.47971376250883e-01   1.26721524692563e-17 1.26721524692563e-17  -1.31118337377103e-17 -1.31118337377103e-17  4.37259843141681e-41 6.40340136031174e-46  -5.66539722039196e-41 -8.81702714138240e-46  3.39975644451940e-20 1.86546460458434e-21  -3.98074785822908e-20 -2.24470369279532e-21  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.69900000000000e+00 4.04068772726200e+01  -4.45468722549853e-01   1.07619517630876e-17 1.07619517630876e-17  -1.11353569422365e-17 -1.11353569422365e-17  3.10980943851704e-41 4.35495991153106e-46  -4.02925391074630e-41 -5.99647104673426e-46  2.82084009874899e-20 1.52273250975573e-21  -3.30290054312508e-20 -1.83229675982035e-21  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
<density.PCC
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3.69900000000000e+00 4.04068772726200e+01  7.32901329494139e-33
density.PCC>