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

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

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

 <<< Atom >>>
 AtomSpecies                 85
 max.ocupied.N               6
 total.electron              85.0000
 valence.electron            17.0000

 <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  5.0000  0.0000  0.0000  0.0000  0.0000 
 ocupied.electrons>

 <<< parameters for solving 1D-differential equations >>>
 grid.xmin                   -8.000
 grid.xmax                    3.800
 grid.num                    12000
 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                  4
 <pseudo.NandL
  0    5   2   1.5000
  1    5   3   1.5000
  2    6   0   1.7000
  3    6   1   2.0000
 pseudo.NandL>
 Blochl.projector.num        2
 local.type                  Polynomial
 local.part.vps              4
 local.cutoff                1.50000
 local.origin.ratio          2.70000
 log.deri.RadF.calc          ON
 log.deri.MinE               -3.30000
 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     -3473.5429311329435    -3473.5429311329435
 n=  2  l=  0      -629.4787015110621     -629.4787015110621
 n=  2  l=  1      -515.7435354269858     -610.6528300933519
 n=  3  l=  0      -153.4187387636075     -153.4187387636075
 n=  3  l=  1      -122.5383943361308     -143.9502176251818
 n=  3  l=  2       -99.7791540342207     -104.2790725393696
 n=  4  l=  0       -35.9562116301455      -35.9562116301455
 n=  4  l=  1       -26.2436089299360      -31.6019429529573
 n=  4  l=  2       -17.3802263673304      -18.3795275992160
 n=  4  l=  3        -6.8335632024323       -7.0688057958977
 n=  5  l=  0        -6.6609372433588       -6.6609372433588
 n=  5  l=  1        -3.9573781297691       -5.0553662289893
 n=  5  l=  2        -1.3625642439958       -1.5059343461324
 n=  6  l=  0        -0.6825591854946       -0.6825591854946
 n=  6  l=  1        -0.2140840042100       -0.3226357033907


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

 Eeigen =   -14290.8007580117701
 Ekin   =    26928.1671334838938
 EHart  =     8811.6094867786433
 Exc    =     -406.3320258215975
 Eec    =   -58302.6169676434292
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =   -22969.1723732024911


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =   29.7401181439   29.7401181439
<VPS> L=0, dif of log deris for semi local    =   40.4870529180   40.4870529180
<VPS> L=1, dif of log deris for all electrons =   45.7519805183   18.4356121815
<VPS> L=1, dif of log deris for semi local    =   19.2297991438    8.7577108680
<VPS> L=2, dif of log deris for all electrons =  758.2471691452 160896.9907125669
<VPS> L=2, dif of log deris for semi local    =   72.7879495140 236865.8373508347
<VPS> L=3, dif of log deris for all electrons =    0.0476233050    0.0178717586
<VPS> L=3, dif of log deris for semi local    =    0.0438876838    0.0301815349

<project.energies
 8
 0    1.25533111744327e+00   1.25533111744327e+00
 0    2.42993778543607e+00   2.42993778543607e+00
 1    3.08385634367791e+00   2.30930285449139e+00
 1    4.49405976910955e+00   3.44842695847542e+00
 2    1.27788020356734e+00   1.38116599514912e+00
 2    4.09786247444099e+00   4.33856014089741e+00
 3    3.56911874443577e+00   3.82178355226369e+00
 3    1.34932134738896e+01   1.56549404943293e+01
project.energies>

<Pseudo.Potentials
-8.00000000000000e+00 3.35462627902512e-04  -3.06065696246213e+01   3.40131745534654e+00 3.40131745534654e+00  5.68461385964070e+00 5.68461385964070e+00  1.22529205638639e-03 1.37883862090055e-03  3.12264982958284e-03 3.31857169445319e-03  3.13863964528355e-06 2.92528461131284e-06  3.57531168225443e-06 3.27395637908332e-06  2.58520571527142e-10 2.36708702245309e-10  2.81281483128961e-10 2.39357732705895e-10
-7.99409754877439e+00 3.37448534795440e-04  -3.06065696246213e+01   3.40131746040320e+00 3.40131746040320e+00  5.68461386823711e+00 5.68461386823711e+00  1.23254566888041e-03 1.38700121513601e-03  3.14113561980803e-03 3.33821732511934e-03  3.17591053039035e-06 2.96002193634934e-06  3.61776798416352e-06 3.31283413065191e-06  2.63139056045071e-10 2.40937516494896e-10  2.86306592739894e-10 2.43633872162530e-10
-7.98819509754877e+00 3.39446198068541e-04  -3.06065696246213e+01   3.40131746551994e+00 3.40131746551994e+00  5.68461387693578e+00 5.68461387693578e+00  1.23984222206974e-03 1.39521213116421e-03  3.15973084415273e-03 3.35797925607903e-03  3.21362400170894e-06 2.99517176194048e-06  3.66072844834816e-06 3.35217354973532e-06  2.67840050041199e-10 2.45241878742070e-10  2.91421476212513e-10 2.47986405088125e-10
-7.98229264632316e+00 3.41455687318469e-04  -3.06065696246213e+01   3.40131747069747e+00 3.40131747069747e+00  5.68461388573790e+00 5.68461388573790e+00  1.24718197015918e-03 1.40347165504576e-03  3.17843615045651e-03 3.37785817581942e-03  3.25178531488282e-06 3.03073898646699e-06  3.70419906165846e-06 3.39198011856464e-06  2.72625027551652e-10 2.49623138655743e-10  2.96627737361647e-10 2.52416696256098e-10
-7.97639019509755e+00 3.43477072553882e-04  -3.06065696246213e+01   3.40131747593653e+00 3.40131747593653e+00  5.68461389464470e+00 5.68461389464470e+00  1.25456516885841e-03 1.41178007453472e-03  3.19725219039403e-03 3.39785477690343e-03  3.29039978796542e-06 3.06672856647705e-06  3.74818588203740e-06 3.43225938447164e-06  2.77495488946287e-10 2.54082670016731e-10  3.01927008654375e-10 2.56926134821625e-10
-7.97048774387194e+00 3.45510424197887e-04  -3.06065696246213e+01   3.40131748123784e+00 3.40131748123784e+00  5.68461390365744e+00 5.68461390365744e+00  1.26199207539088e-03 1.42013767908863e-03  3.21617961949786e-03 3.41796975599395e-03  3.32947280216119e-06 3.10314551737709e-06  3.79269503936510e-06 3.47301696066172e-06  2.82452961399139e-10 2.58621871148511e-10  3.07320951721876e-10 2.61516134757209e-10
-7.96458529264632e+00 3.47555813090484e-04  -3.06065696246213e+01   3.40131748660213e+00 3.40131748660213e+00  5.68461391277735e+00 5.68461391277735e+00  1.26946294850279e-03 1.42854475987860e-03  3.23521909718123e-03 3.43820381387800e-03  3.36900980257548e-06 3.13999491413063e-06  3.83773273631295e-06 3.51425852699619e-06  2.87498999367276e-10 2.63242165355671e-10  3.12811257880446e-10 2.66188135296030e-10
-7.95868284142071e+00 3.49613310491041e-04  -3.06065696246213e+01   3.40131749203017e+00 3.40131749203017e+00  5.68461392200573e+00 5.68461392200573e+00  1.27697804847206e-03 1.43700160979942e-03  3.25437128676101e-03 3.45855765549124e-03  3.40901629897342e-06 3.17728189196556e-06  3.88330524920809e-06 3.55598983078377e-06  2.92635185078217e-10 2.67945001370205e-10  3.18399648661831e-10 2.70943601383252e-10
-7.95278039019510e+00 3.51682988080777e-04  -3.06065696246213e+01   3.40131749752269e+00 3.40131749752269e+00  5.68461393134385e+00 5.68461393134385e+00  1.28453763711748e-03 1.44550852347985e-03  3.27363685548090e-03 3.47903198994247e-03  3.44949786654769e-06 3.21501164708979e-06  3.92941892890805e-06 3.59821668758161e-06  2.97863129026055e-10 2.72731853805776e-10  3.24087876353043e-10 2.75784024135358e-10
-7.94687793896949e+00 3.53764917965253e-04  -3.06065696246213e+01   3.40131750308048e+00 3.40131750308048e+00  5.68461394079302e+00 5.68461394079302e+00  1.29214197780773e-03 1.45406579729277e-03  3.29301647453456e-03 3.49962753053836e-03  3.49046014669547e-06 3.25318943741533e-06  3.97608020168577e-06 3.64094498200560e-06  3.03184470476431e-10 2.77604223620085e-10  3.29877724545771e-10 2.80710921307698e-10
-7.94097548774387e+00 3.55859172676891e-04  -3.06065696246213e+01   3.40131750870430e+00 3.40131750870430e+00  5.68461395035456e+00 5.68461395035456e+00  1.29979133547064e-03 1.46267372936560e-03  3.31251081908910e-03 3.52034499480832e-03  3.53190884780463e-06 3.29182058329102e-06  4.02329557012511e-06 3.68418066855046e-06  3.08600877980546e-10 2.82563638585516e-10  3.35771008695669e-10 2.85725837770394e-10
-7.93507303651826e+00 3.57965825177497e-04  -3.06065696246213e+01   3.40131751439493e+00 3.40131751439493e+00  5.68461396002979e+00 5.68461396002979e+00  1.30748597660238e-03 1.47133261959063e-03  3.33212056830851e-03 3.54118510452943e-03  3.57384974604920e-06 3.33091046824398e-06  4.07107161402711e-06 3.72792977241966e-06  3.14114049898349e-10 2.87611653768179e-10  3.41769576691595e-10 2.90830345992766e-10
-7.92917058529265e+00 3.60084948860805e-04  -3.06065696246213e+01   3.40131752015318e+00 3.40131752015318e+00  5.68461396982007e+00 5.68461396982007e+00  1.31522616927675e-03 1.48004276963549e-03  3.35184640537741e-03 3.56214858575168e-03  3.61628868619435e-06 3.37046453972986e-06  4.11941499132682e-06 3.77219839036490e-06  3.19725714931063e-10 2.92749852015511e-10  3.47875309435021e-10 2.96026046536354e-10
-7.92326813406703e+00 3.62216617555030e-04  -3.06065696246213e+01   3.40131752597984e+00 3.40131752597984e+00  5.68461397972676e+00 5.68461397972676e+00  1.32301218315452e-03 1.48880448295368e-03  3.37168901752477e-03 3.58323616882318e-03  3.65923158241086e-06 3.41048830989189e-06  4.16833243902123e-06 3.81699269153585e-06  3.25437632663245e-10 2.97979844452592e-10  3.54090121429832e-10 3.01314568556822e-10
-7.91736568284142e+00 3.64360905525447e-04  -3.06065696246213e+01   3.40131753187573e+00 3.40131753187573e+00  5.68461398975125e+00 5.68461398975125e+00  1.33084428949282e-03 1.49761806479508e-03  3.39164909604790e-03 3.60444858841565e-03  3.70268441909933e-06 3.45098735632913e-06  4.21783077410807e-06 3.86231891833980e-06  3.31251594114509e-10 3.03303270987331e-10  3.60415961382611e-10 3.06697570314784e-10
-7.91146323161581e+00 3.66517887476971e-04  -3.06065696246213e+01   3.40131753784166e+00 3.40131753784166e+00  5.68461399989493e+00 5.68461399989493e+00  1.33872276115460e-03 1.50648382221666e-03  3.41172733633654e-03 3.62578658355003e-03  3.74665325172414e-06 3.49196732287371e-06  4.26791689453579e-06 3.90818338731163e-06  3.37169422301121e-10 3.08721800824664e-10  3.66854812813682e-10 3.12176739695758e-10
-7.90556078039020e+00 3.68687638556765e-04  -3.06065696246213e+01   3.40131754387847e+00 3.40131754387847e+00  5.68461401015921e+00 5.68461401015921e+00  1.34664787261814e-03 1.51540206409312e-03  3.43192443789704e-03 3.64725089762218e-03  3.79114420765730e-06 3.53343392037731e-06  4.31859778016486e-06 3.95459248999398e-06  3.43192972807610e-10 3.14237132989948e-10  3.73408694679049e-10 3.17753794739405e-10
-7.89965832916458e+00 3.70870234356855e-04  -3.06065696246213e+01   3.40131754998701e+00 3.40131754998701e+00  5.68461402054554e+00 5.68461402054554e+00  1.35461989998660e-03 1.52437310112769e-03  3.45224110437680e-03 3.66884227842880e-03  3.83616348703238e-06 3.57539292750707e-06  4.36988049374048e-06 4.00155269382812e-06  3.49324134368619e-10 3.19850996861717e-10  3.80079662003483e-10 3.23430484178287e-10
-7.89375587793897e+00 3.73065750916766e-04  -3.06065696246213e+01   3.40131755616811e+00 3.40131755616811e+00  5.68461403105534e+00 5.68461403105534e+00  1.36263912099763e-03 1.53339724586293e-03  3.47267804358870e-03 3.69056147819350e-03  3.88171736360849e-06 3.61785019155078e-06  4.42177218187676e-06 4.04907054305501e-06  3.55564829461111e-10 3.25565152713920e-10  3.86869806524846e-10 3.29208587986116e-10
-7.88785342671336e+00 3.75274264726168e-04  -3.06065696246213e+01   3.40131756242265e+00 3.40131756242265e+00  5.68461404169011e+00 5.68461404169011e+00  1.37070581503309e-03 1.54247481269161e-03  3.49323596753583e-03 3.71240925359299e-03  3.92781218564461e-06 3.66081162923186e-06  4.47428007605270e-06 4.09715265962747e-06  3.61917014907197e-10 3.31381392267889e-10  3.93781257350023e-10 3.35089917935955e-10
-7.88195097548774e+00 3.77495852727544e-04  -3.06065696246213e+01   3.40131756875150e+00 3.40131756875150e+00  5.68461405245130e+00 5.68461405245130e+00  1.37882026312872e-03 1.55160611786771e-03  3.51391559243628e-03 3.73438636578345e-03  3.97445437678425e-06 3.70428322753381e-06  4.52741149361994e-06 4.14580574413287e-06  3.68382682487700e-10 3.37301539254134e-10  4.00816181622480e-10 3.41076318168255e-10
-7.87604852426213e+00 3.79730592318868e-04  -3.06065696246213e+01   3.40131757515553e+00 3.40131757515553e+00  5.68461406334043e+00 5.68461406334043e+00  1.38698274798398e-03 1.56079147951739e-03  3.53471763874804e-03 3.75649358042703e-03  4.02165043695059e-06 3.74827104453456e-06  4.58117383882244e-06 4.19503657672696e-06  3.74963859566698e-10 3.43327449984199e-10  4.07976785201813e-10 3.47169665769150e-10
-7.87014607303652e+00 3.81978561356304e-04  -3.06065696246213e+01   3.40131758163564e+00 3.40131758163564e+00  5.68461407435902e+00 5.68461407435902e+00  1.39519355397189e-03 1.57003121765009e-03  3.55564283119420e-03 3.77873166771854e-03  4.06940694325239e-06 3.79278121025072e-06  4.63557460382837e-06 4.24485201807877e-06  3.81662609727225e-10 3.49461013932717e-10  4.15265313355409e-10 3.53371871358994e-10
-7.86424362181091e+00 3.84239838156917e-04  -3.06065696246213e+01   3.40131758819274e+00 3.40131758819274e+00  5.68461408550860e+00 5.68461408550860e+00  1.40345296714892e-03 1.57932565416968e-03  3.57669189878809e-03 3.80110140241231e-03  4.11773055090042e-06 3.83781992749182e-06  4.69062136977416e-06 4.29525901032660e-06  3.88481033418316e-10 3.55704154329867e-10  4.22684051462463e-10 3.59684879691474e-10
-7.85834117058529e+00 3.86514501501398e-04  -3.06065696246213e+01   3.40131759482773e+00 3.40131759482773e+00  5.68461409679071e+00 5.68461409679071e+00  1.41176127526497e-03 1.58867511288569e-03  3.59786557485874e-03 3.82360356384911e-03  4.16662799413499e-06 3.88339347272468e-06  4.74632180782093e-06 4.34626457804542e-06  3.95421268613618e-10 3.62058828764424e-10  4.30235325730563e-10 3.66110670263384e-10
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3.66324362181091e+00 3.89875990235797e+01  -4.36036083949387e-01   2.16931849005418e-24 2.16931849005418e-24  -2.28898011368419e-24 -2.28898011368419e-24  2.00613186036193e-16 9.05088080965672e-19  -2.07572399187048e-16 -9.41831010868003e-19  1.40719560493055e-32 6.50661521098288e-34  -1.67938476232539e-32 -7.91210173502246e-34  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.66914607303652e+00 3.92184019065230e+01  -4.33469982824111e-01   1.65004258753739e-24 1.65004258753739e-24  -1.74106063651703e-24 -1.74106063651703e-24  1.70901594944080e-16 7.45975725251326e-19  -1.76830148564060e-16 -7.76259437220287e-19  9.65374904662702e-33 4.38430143653575e-34  -1.15210448444247e-32 -5.33135116981995e-34  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.67504852426213e+00 3.94505711206103e+01  -4.30918983373270e-01   1.25317844106057e-24 1.25317844106057e-24  -1.32230518069248e-24 -1.32230518069248e-24  1.45464937592720e-16 6.14188909614529e-19  -1.50511119739108e-16 -6.39122673704443e-19  6.60900849001052e-33 2.94782502604302e-34  -7.88737146556282e-33 -3.58458373794980e-34  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
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3.69275587793897e+00 4.01553578749428e+01  -4.23355708935925e-01   5.44007732359998e-25 5.44007732359998e-25  -5.74015975853152e-25 -5.74015975853152e-25  8.92332855355157e-17 3.40618536528792e-19  -9.23288317828975e-17 -3.54446508681083e-19  2.09411350420611e-33 8.84280139589199e-35  -2.49917442225779e-33 -1.07529426204218e-34  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.69865832916458e+00 4.03930737793655e+01  -4.20864232654258e-01   4.10648043990644e-25 4.10648043990644e-25  -4.33300016869097e-25 -4.33300016869097e-25  7.56867481920145e-17 2.79249961983643e-19  -7.83123700254203e-17 -2.90586612811984e-19  1.42162760922008e-33 5.89336432637849e-35  -1.69661116030456e-33 -7.16639741242948e-35  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.70456078039020e+00 4.06321969393626e+01  -4.18387418874897e-01   3.09500876402138e-25 3.09500876402138e-25  -3.26573447304989e-25 -3.26573447304989e-25  6.41397971853636e-17 2.28690573570146e-19  -6.63648576397451e-17 -2.37974706142389e-19  9.63042044368190e-34 3.91892204440715e-35  -1.14932231143633e-33 -4.76545489446053e-35  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.71046323161581e+00 4.08727356857536e+01  -4.15925181308048e-01   2.32904398334562e-25 2.32904398334562e-25  -2.45751805700974e-25 -2.45751805700974e-25  5.43060128466066e-17 1.87081585605284e-19  -5.61899397320145e-17 -1.94676546202843e-19  6.50988529592334e-34 2.60012708949118e-35  -7.76908807412484e-34 -3.16178586991650e-35  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.71636568284142e+00 4.11146983986754e+01  -4.13477434171740e-01   1.74990069334299e-25 1.74990069334299e-25  -1.84642839518408e-25 -1.84642839518408e-25  4.59386981289933e-17 1.52875816782716e-19  -4.75323618686425e-17 -1.59082144132005e-19  4.39101592250316e-34 1.72124153991013e-35  -5.24036863343217e-34 -2.09305112030279e-35  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.72226813406703e+00 4.13580935078746e+01  -4.11044092188831e-01   1.31269921599481e-25 1.31269921599481e-25  -1.38511021565674e-25 -1.38511021565674e-25  3.88255589782146e-17 1.24786854323486e-19  -4.01724659342961e-17 -1.29852865246803e-19  2.95539235940407e-34 1.13684956532474e-35  -3.52705384791569e-34 -1.38242364977359e-35  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.72817058529265e+00 4.16029294930012e+01  -4.08625070584045e-01   9.83171636257712e-26 9.83171636257712e-26  -1.03740535790805e-25 -1.03740535790805e-25  3.27840704685525e-17 1.01746273340142e-19  -3.39213955406689e-17 -1.05876911803698e-19  1.98480838199035e-34 7.49156826231022e-36  -2.36873046646725e-34 -9.10984594987644e-36  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.73407303651826e+00 4.18492148839037e+01  -4.06220285081011e-01   7.35193926282092e-26 7.35193926282092e-26  -7.75748769095514e-26 -7.75748769095514e-26  2.76574439368106e-17 8.28676745460165e-20  -2.86169232779912e-17 -8.62319008771178e-20  1.33005668525265e-34 4.92544684166309e-36  -1.58733037537997e-34 -5.98941029016825e-36  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.73997548774387e+00 4.20969582609267e+01  -4.03829651899330e-01   5.48882108133621e-26 5.48882108133621e-26  -5.79159650955582e-26 -5.79159650955582e-26  2.33111203420027e-17 6.74164869724554e-20  -2.41198224439943e-17 -7.01534412616108e-20  8.89333473371598e-35 3.23084597578128e-36  -1.06135808092544e-34 -3.92875383512103e-36  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.74587793896948e+00 4.23461682552095e+01  -4.01453087751659e-01   4.09125876638810e-26 4.09125876638810e-26  -4.31694196993473e-26 -4.31694196993473e-26  1.96297239661053e-17 5.47846396842762e-20  -2.03107150805901e-17 -5.70087770177207e-20  5.93330710464316e-35 2.11436100618950e-36  -7.08099412993565e-35 -2.57109331420547e-36  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.75178039019510e+00 4.25968535489871e+01  -3.99090509840802e-01   3.04460968255780e-26 3.04460968255780e-26  -3.21255760864914e-26 -3.21255760864914e-26  1.65144184489341e-17 4.44693411452701e-20  -1.70873362994870e-17 -4.62747054090304e-20  3.94967609117807e-35 1.38047587902050e-36  -4.71366812183397e-35 -1.67867898936528e-36  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.75768284142071e+00 4.28490228758921e+01  -3.96741835856836e-01   2.26203415933036e-26 2.26203415933036e-26  -2.38681356359440e-26 -2.38681356359440e-26  1.38806141375374e-17 3.60553200503385e-20  -1.43621621076212e-17 -3.75190968172140e-20  2.62333267142118e-35 8.99207296181672e-37  -3.13076883438524e-35 -1.09344964346754e-36  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.76358529264632e+00 4.31026850212599e+01  -3.94406983974231e-01   1.67785942283553e-26 1.67785942283553e-26  -1.77041445659415e-26 -1.77041445659415e-26  1.16559819156439e-17 2.91999798001098e-20  -1.20603543429341e-17 -3.03854465736474e-20  1.73847042128093e-35 5.84341443398338e-37  -2.07474655627773e-35 -7.10568230817680e-37  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.76948774387194e+00 4.33578488224340e+01  -3.92085872849009e-01   1.24250121224824e-26 1.24250121224824e-26  -1.31104088280746e-26 -1.31104088280746e-26  9.77873415348772e-18 2.36210027178299e-20  -1.01179819956877e-17 -2.45799759766310e-20  1.14947163979037e-35 3.78829753511331e-37  -1.37181680623656e-35 -4.60662977600234e-37  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.77539019509755e+00 4.36145231690739e+01  -3.89778421615907e-01   9.18583793309868e-27 9.18583793309868e-27  -9.69255401193824e-27 -9.69255401193824e-27  8.19613825404902e-18 1.90860116172117e-20  -8.48048319393374e-18 -1.98608741747933e-20  7.58300928185257e-36 2.45011780403329e-37  -9.04981200125549e-36 -2.97938293495507e-37  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.78129264632316e+00 4.38727170034656e+01  -3.87484549885558e-01   6.77980414541868e-27 6.77980414541868e-27  -7.15379739668554e-27 -7.15379739668554e-27  6.86323241233659e-18 1.54039568364887e-20  -7.10133641594367e-18 -1.60293355598473e-20  4.99106880110119e-36 1.58085146551491e-37  -5.95650673301723e-36 -1.92234156287704e-37  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.78719509754877e+00 4.41324393208320e+01  -3.85204177741693e-01   4.99557722085024e-27 4.99557722085024e-27  -5.27114789609958e-27 -5.27114789609958e-27  5.74170201295981e-18 1.24179116456453e-20  -5.94089791272696e-18 -1.29220627037501e-20  3.27754527510172e-36 1.01753615976544e-37  -3.91153202288037e-36 -1.23734119003191e-37  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.79309754877439e+00 4.43936991696472e+01  -3.82937225738355e-01   3.67214302644469e-27 3.67214302644469e-27  -3.87470952183330e-27 -3.87470952183330e-27  4.79646269578889e-18 9.99335742358486e-21  -4.96286623510029e-18 -1.03990759500528e-20  2.14566158070009e-36 6.52841442312289e-38  -2.56070485441031e-36 -7.93866476678982e-38  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.79900000000000e+00 4.46565056519514e+01  -3.80683614897130e-01   2.72899054124883e-27 2.72899054124883e-27  -2.87953014025915e-27 -2.87953014025915e-27  4.03941319795217e-18 8.11652525881837e-21  -4.17955300036879e-18 -8.44604759421703e-21  1.63996911649850e-36 4.92460459296265e-38  -1.95719491214673e-36 -5.98840605599955e-38  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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3.79900000000000e+00 4.46565056519514e+01  1.71258073385011e-33
density.PCC>