4p-Block Triple-Zeta Basis Set Archive ====================================== Date: 15 Dec 2011 When publishing work that uses these basis sets, please use the following citation: K.G. Dyall, Theor. Chem. Acc. (2002) 108:335; erratum Theor. Chem. Acc. (2003) 109:284; revision Theor. Chem. Acc. (2006) 115:441. Basis sets available from the Dirac web site, http://dirac.chem.sdu.dk. For the 2s2p core correlating functions, please use the following citation: K.G. Dyall, Theor. Chem. Acc. (2012) 131, 1217. DOI: 10.1007/s00214-012-1217-8. Basis sets are available from the Dirac web site, http://dirac.chem.sdu.dk. This archive contains the exponents and the SCF spinor or orbital coefficients, given with respect to normalized (spherical or 2-spinor) Gaussian functions, for the double-zeta basis sets described in the above articles. NOTE: Functions are counted from the function with the smallest exponent to the largest. The SCF exponent sets were generated as follows: * Optimization of the s, p, and d sets separately, on the total energy of the configuration average of the s^2 p^n configuration, to yield a 23s 16p 9d set. * Replacement of the outermost SCF d exponent with the valence correlating 2d exponent set and reoptimization of the other 8 d exponents, with the correlating d exponents fixed The resulting primitive basis set is a 23s 16p 10d set. In all the following descriptions, this is the set referred to as the SCF exponent set. The correlating exponents were generated as follows * A 2d1f exponent set for 4s4p correlation was optimized in MR-SDCI calculations on the ground configuration, with 2 s and 2 p exponents from the SCF set included in the correlating space and held fixed. (These are the 1st and 3rd s and p exponents, determined to be the optimal choice for valence correlation). * A 2f1g exponent set for 3d correlation was optimized in MR-SDCI calculations on the ground configuration, with double excitations from the 3d shell into the f shell coupled to J=0. * Functions for the 2s2p shells were optimized in MR-SDCI calculations on the ground configuration, with double excitations from these shells into the correlating spinors coupled to J=0. Excitations into a 2d1f correlating space were used to optimize an f exponent, with the d functions derived from uncontracted SCF primitives and held fixed. The diffuse exponent sets were generated as follows. * An s exponent and a p exponent were optimized in SCF calculations on the negative ion for Ga - Br, with the remaining s and p exponents fixed * A d and an f exponent were optimized in MR-SDCI calculations on the negative ion for Ga - Br, with 2 s and 2 p exponents from the SCF set, the correlating 2d1f set, and the diffuse sp set included in the correlating space, i.e. a 3s3p3d2f correlating space. * The s, p, d, and f exponents were extrapolated in a geometric sequence from Se and Br to obtain exponents for Kr. The archive is set out as follows. 1. Exponents and SCF coefficients for Dirac-Hartree-Fock wave functions, in order of Z. The large component functions are given first, followed by the small component functions. Both components are labelled with the large component symmetry type, but the primitive functions for the small component are those obtained by restricted kinetic balance from the large component. The spin-orbit components have a "-" label for j=l-1/2 and a "+" label for j=l+1/2. 2. Exponents and SCF coefficients for spin-free modified Dirac-Hartree-Fock wave functions, in order of Z. The large component functions are given first, followed by the pseudo-large component functions, then the Foldy-Wouthuysen transformed large component functions. Note that all components have the same symmetry type. 3. Exponents of diffuse s, p, d and f functions. 4. Exponents of correlating functions. Basis set construction. ---------------------- Several different types of basis sets may be constructed by adding primitive functions. These basis sets are described below. NOTE: Functions are counted from the function with the smallest exponent to the largest. 1. Valence (equivalent to cc-pvtz). To the SCF occupied set, add the following: 1st and 3rd s primitives from the SCF set 1st and 3rd p primitives from the SCF set 1st and 2nd d primitives from the SCF set (correlating 2d) valence correlating 1f function. (HF + 2s2p2d1f valence) 2. Core-valence. To basis set 1, add the following: 4th and 6th s primitives from the SCF set 4th and 6th p primitives from the SCF set 3rd and 4th d primitives from the SCF set core correlating 2f1g functions. (HF + 2s2p2d1f valence + 2s2p2d2f1g core) 3. Dipole polarization of the (n-1)d shell. To basis set 2, add the geometric mean of the valence correlating f exponent and the smallest core correlating f exponent. The optimal f exponent is not in the correlating sets. 4. Diffuse basis: add the diffuse s, p, d and f functions to any of the above basis sets. Dirac-Hartree-Fock basis sets ============================= ** Ga 69 ** Large component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 1 5.5544596E+07 6.0670089E-06 -1.9237092E-06 7.3641523E-07 -1.7276656E-07 2 9.5380591E+06 2.1480086E-05 -6.8201669E-06 2.6107792E-06 -6.1235185E-07 3 2.1961790E+06 6.7460361E-05 -2.1466629E-05 8.2221571E-06 -1.9293637E-06 4 5.9735617E+05 2.0332299E-04 -6.4832685E-05 2.4827442E-05 -5.8223789E-06 5 1.8436640E+05 6.0386183E-04 -1.9313135E-04 7.4034110E-05 -1.7378689E-05 6 6.2803925E+04 1.7600174E-03 -5.6411700E-04 2.1611403E-04 -5.0669241E-05 7 2.3179670E+04 4.9779560E-03 -1.6034995E-03 6.1538534E-04 -1.4452532E-04 8 9.1401978E+03 1.3498242E-02 -4.3771367E-03 1.6788481E-03 -3.9353136E-04 9 3.8091647E+03 3.4543933E-02 -1.1402728E-02 4.3909703E-03 -1.0321231E-03 10 1.6633144E+03 8.1456979E-02 -2.7795984E-02 1.0725862E-02 -2.5149888E-03 11 7.5562476E+02 1.6899667E-01 -6.2116151E-02 2.4261922E-02 -5.7173434E-03 12 3.5500932E+02 2.8376292E-01 -1.2007064E-01 4.7615018E-02 -1.1194104E-02 13 1.7149054E+02 3.2760670E-01 -1.8193175E-01 7.5304963E-02 -1.7918781E-02 14 8.4089208E+01 1.9643741E-01 -1.3922082E-01 6.0225816E-02 -1.4213883E-02 15 3.9143004E+01 3.4573014E-02 1.7727953E-01 -9.0071068E-02 2.1546930E-02 16 1.9820691E+01 -1.6210592E-03 5.5032091E-01 -3.8247733E-01 9.8429837E-02 17 9.9997297E+00 1.2415405E-03 3.9192283E-01 -3.7755979E-01 9.8517009E-02 18 4.6490484E+00 -5.7659267E-04 6.0594311E-02 2.5958404E-01 -7.9075020E-02 19 2.2413958E+00 2.3041245E-04 -3.5495590E-04 6.9999150E-01 -2.6161092E-01 20 1.0334967E+00 -9.6292456E-05 1.4229543E-03 3.3800340E-01 -2.4497212E-01 21 2.7064410E-01 3.2604441E-05 -2.4244706E-04 1.3635813E-02 3.4859114E-01 22 1.2283076E-01 -2.1627393E-05 1.6164679E-04 -4.5647946E-03 6.0349436E-01 23 5.2347117E-02 6.4487305E-06 -4.9070631E-05 1.1276488E-03 2.3317467E-01 2p- 3p- 4p- 1 9.0880882E+04 1.1016507E-04 -4.1912772E-05 6.8489826E-06 2 1.4430993E+04 4.1634590E-04 -1.5850018E-04 2.5853659E-05 3 3.6565047E+03 1.6732872E-03 -6.3914968E-04 1.0472094E-04 4 1.1929100E+03 6.8767085E-03 -2.6363206E-03 4.2946940E-04 5 4.5360538E+02 2.5592163E-02 -9.9362713E-03 1.6327687E-03 6 1.9070787E+02 8.0056645E-02 -3.1766252E-02 5.1877158E-03 7 8.6021948E+01 1.9530833E-01 -8.0822011E-02 1.3390001E-02 8 4.0618427E+01 3.3950903E-01 -1.4763652E-01 2.4255270E-02 9 1.9804154E+01 3.5620948E-01 -1.5864327E-01 2.6860505E-02 10 9.7766629E+00 1.6479245E-01 4.7056131E-02 -1.2299615E-02 11 4.6647558E+00 2.1953748E-02 3.9138929E-01 -7.4252889E-02 12 2.1628449E+00 1.3070715E-03 4.8121307E-01 -1.0608440E-01 13 9.6215673E-01 3.4421403E-04 2.1318347E-01 -3.2523543E-02 14 3.0698678E-01 2.3970634E-05 1.4365222E-02 2.5285703E-01 15 1.1175528E-01 -5.7758125E-06 -1.5775127E-03 5.5142614E-01 16 3.9987190E-02 9.4604256E-07 5.6369008E-04 3.4803698E-01 2p+ 3p+ 4p+ 1 9.0880882E+04 8.8236286E-06 -3.3640269E-06 5.5099570E-07 2 1.4430993E+04 1.2500812E-04 -4.7593756E-05 7.7293099E-06 3 3.6565047E+03 9.8465039E-04 -3.7629660E-04 6.1623042E-05 4 1.1929100E+03 5.3976590E-03 -2.0682013E-03 3.3622007E-04 5 4.5360538E+02 2.2652860E-02 -8.7891155E-03 1.4414351E-03 6 1.9070787E+02 7.4901175E-02 -2.9687850E-02 4.8411221E-03 7 8.6021948E+01 1.8863375E-01 -7.7944889E-02 1.2879689E-02 8 4.0618427E+01 3.3596827E-01 -1.4593746E-01 2.3955869E-02 9 1.9804154E+01 3.6166410E-01 -1.6245664E-01 2.7394967E-02 10 9.7766629E+00 1.7325359E-01 3.5047378E-02 -9.8467753E-03 11 4.6647558E+00 2.4315248E-02 3.8119230E-01 -7.2229802E-02 12 2.1628449E+00 1.3731262E-03 4.8563049E-01 -1.0577140E-01 13 9.6215673E-01 3.8574715E-04 2.2565833E-01 -3.8875360E-02 14 3.0698678E-01 1.9465067E-05 1.6622755E-02 2.4195427E-01 15 1.1175528E-01 -3.1630037E-06 -1.9874281E-03 5.4926405E-01 16 3.9987190E-02 3.6746787E-08 7.0189772E-04 3.6176762E-01 3d- 1 3.9252321E+02 8.5213691E-04 2 1.1565476E+02 7.2035651E-03 3 4.4024768E+01 3.4241697E-02 4 1.8702109E+01 1.0782292E-01 5 8.4709415E+00 2.3083066E-01 6 3.8982686E+00 3.2944483E-01 7 1.7603209E+00 3.3291013E-01 8 7.6690854E-01 2.2550007E-01 9 3.1403079E-01 7.3785903E-02 10 1.0890896E-01 4.3703036E-03 3d+ 1 3.9252321E+02 7.6616371E-04 2 1.1565476E+02 6.9115548E-03 3 4.4024768E+01 3.3482738E-02 4 1.8702109E+01 1.0634397E-01 5 8.4709415E+00 2.2868126E-01 6 3.8982686E+00 3.2797796E-01 7 1.7603209E+00 3.3370612E-01 8 7.6690854E-01 2.2858578E-01 9 3.1403079E-01 7.6334346E-02 10 1.0890896E-01 4.7183248E-03 Small component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 1 5.5544596E+07 -2.0419196E-05 6.4681613E-06 -2.4763013E-06 5.8111682E-07 2 9.5380591E+06 -7.7190800E-05 2.4441429E-05 -9.3512063E-06 2.1925899E-06 3 2.1961790E+06 -2.0312557E-04 6.4356935E-05 -2.4641732E-05 5.7835223E-06 4 5.9735617E+05 -4.7908828E-04 1.5172844E-04 -5.8044328E-05 1.3607129E-05 5 1.8436640E+05 -1.0368261E-03 3.2878945E-04 -1.2592363E-04 2.9561589E-05 6 6.2803925E+04 -2.1065830E-03 6.6832095E-04 -2.5568018E-04 5.9925121E-05 7 2.3179670E+04 -4.0495845E-03 1.2901754E-03 -4.9451534E-04 1.1613340E-04 8 9.1401978E+03 -7.3985154E-03 2.3716869E-03 -9.0831284E-04 2.1285247E-04 9 3.8091647E+03 -1.2769878E-02 4.1675471E-03 -1.6026922E-03 3.7667962E-04 10 1.6633144E+03 -2.0444739E-02 6.9000645E-03 -2.6589634E-03 6.2333072E-04 11 7.5562476E+02 -2.9062367E-02 1.0572326E-02 -4.1244818E-03 9.7181252E-04 12 3.5500932E+02 -3.3777400E-02 1.4155945E-02 -5.6075043E-03 1.3180888E-03 13 1.7149054E+02 -2.7256041E-02 1.5005187E-02 -6.2054859E-03 1.4764344E-03 14 8.4089208E+01 -1.1476840E-02 8.0854078E-03 -3.4972775E-03 8.2541309E-04 15 3.9143004E+01 -1.3796507E-03 -6.9843984E-03 3.5421027E-03 -8.4708105E-04 16 1.9820691E+01 4.6157283E-05 -1.5488576E-02 1.0752185E-02 -2.7666918E-03 17 9.9997297E+00 -2.5027530E-05 -7.8402465E-03 7.5469247E-03 -1.9692124E-03 18 4.6490484E+00 7.9238959E-06 -8.2681604E-04 -3.5356147E-03 1.0768312E-03 19 2.2413958E+00 -2.1989470E-06 3.4606000E-06 -6.6235250E-03 2.4750901E-03 20 1.0334967E+00 6.2291307E-07 -9.1816046E-06 -2.1718319E-03 1.5738838E-03 21 2.7064410E-01 -1.0763727E-07 8.0905521E-07 -4.4850551E-05 -1.1460451E-03 22 1.2283076E-01 4.7945073E-08 -3.6590367E-07 1.0120738E-05 -1.3366820E-03 23 5.2347117E-02 -9.2736600E-09 7.3447366E-08 -1.6335373E-06 -3.3715023E-04 2p- 3p- 4p- 1 9.0880882E+04 -2.9387616E-05 1.1201330E-05 -1.8362415E-06 2 1.4430993E+04 -1.4876670E-04 5.6662299E-05 -9.2207558E-06 3 3.6565047E+03 -5.4853173E-04 2.0970436E-04 -3.4405468E-05 4 1.1929100E+03 -1.6500797E-03 6.3264073E-04 -1.0300252E-04 5 4.5360538E+02 -4.1654037E-03 1.6174626E-03 -2.6585673E-04 6 1.9070787E+02 -8.7705180E-03 3.4803008E-03 -5.6830176E-04 7 8.6021948E+01 -1.4592155E-02 6.0400915E-03 -1.0007630E-03 8 4.0618427E+01 -1.7542933E-02 7.6320042E-03 -1.2538651E-03 9 1.9804154E+01 -1.2877864E-02 5.7418644E-03 -9.7234009E-04 10 9.7766629E+00 -4.1710198E-03 -1.2044331E-03 3.1418567E-04 11 4.6647558E+00 -3.6403016E-04 -6.8984888E-03 1.3085687E-03 12 2.1628449E+00 -3.3151825E-06 -5.7753191E-03 1.2730397E-03 13 9.6215673E-01 6.1241608E-06 -1.7070040E-03 2.6050448E-04 14 3.0698678E-01 4.6838813E-06 -6.5353487E-05 -1.1428711E-03 15 1.1175528E-01 1.3191139E-06 4.1905665E-06 -1.5039380E-03 16 3.9987190E-02 1.4050631E-06 -1.0403616E-06 -5.6777212E-04 2p+ 3p+ 4p+ 1 9.0880882E+04 -1.5413019E-05 5.8712743E-06 -9.6280110E-07 2 1.4430993E+04 -1.0583264E-04 4.0232325E-05 -6.5294775E-06 3 3.6565047E+03 -4.5331150E-04 1.7300405E-04 -2.8333872E-05 4 1.1929100E+03 -1.4696840E-03 5.6235055E-04 -9.1396749E-05 5 4.5360538E+02 -3.8700863E-03 1.4996800E-03 -2.4593357E-04 6 1.9070787E+02 -8.3732465E-03 3.3149280E-03 -5.4047917E-04 7 8.6021948E+01 -1.4229400E-02 5.8738365E-03 -9.7051929E-04 8 4.0618427E+01 -1.7455088E-02 7.5756749E-03 -1.2434524E-03 9 1.9804154E+01 -1.3136325E-02 5.8971331E-03 -9.9439436E-04 10 9.7766629E+00 -4.4238271E-03 -8.9142431E-04 2.5064139E-04 11 4.6647558E+00 -4.2885251E-04 -6.7162079E-03 1.2725117E-03 12 2.1628449E+00 -1.6494372E-05 -5.8271587E-03 1.2690659E-03 13 9.6215673E-01 -3.0839521E-06 -1.8060732E-03 3.1113229E-04 14 3.0698678E-01 -8.9397058E-08 -7.5147907E-05 -1.0937212E-03 15 1.1175528E-01 9.2901789E-09 5.4205853E-06 -1.4980810E-03 16 3.9987190E-02 -2.8266863E-10 -1.1450229E-06 -5.9021673E-04 3d- 1 3.9252321E+02 -1.5072261E-04 2 1.1565476E+02 -7.3254230E-04 3 4.4024768E+01 -2.1757988E-03 4 1.8702109E+01 -4.4874876E-03 5 8.4709415E+00 -6.4762444E-03 6 3.8982686E+00 -6.2751400E-03 7 1.7603209E+00 -4.2622209E-03 8 7.6690854E-01 -1.9058031E-03 9 3.1403079E-01 -3.9893743E-04 10 1.0890896E-01 -1.3843782E-05 3d+ 1 3.9252321E+02 -1.4382723E-04 2 1.1565476E+02 -7.1261294E-04 3 4.4024768E+01 -2.1384792E-03 4 1.8702109E+01 -4.4346211E-03 5 8.4709415E+00 -6.4227797E-03 6 3.8982686E+00 -6.2505205E-03 7 1.7603209E+00 -4.2739964E-03 8 7.6690854E-01 -1.9324590E-03 9 3.1403079E-01 -4.1295267E-04 10 1.0890896E-01 -1.5031894E-05 ** Ge 74 ** Large component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 1 5.7534345E+07 6.4414076E-06 -2.0524748E-06 7.9391101E-07 -2.0519034E-07 2 1.0202308E+07 2.2350127E-05 -7.1317090E-06 2.7586083E-06 -7.1278824E-07 3 2.3981900E+06 6.8640065E-05 -2.1950011E-05 8.4950324E-06 -2.1960699E-06 4 6.6184573E+05 2.0196416E-04 -6.4729016E-05 2.5048152E-05 -6.4711537E-06 5 2.0635683E+05 5.8760175E-04 -1.8889090E-04 7.3164556E-05 -1.8921195E-05 6 7.0730554E+04 1.6863173E-03 -5.4340922E-04 2.1038159E-04 -5.4337846E-05 7 2.6188179E+04 4.7222014E-03 -1.5289456E-03 5.9289024E-04 -1.5340711E-04 8 1.0338260E+04 1.2732699E-02 -4.1502130E-03 1.6086664E-03 -4.1539405E-04 9 4.3098437E+03 3.2500471E-02 -1.0770912E-02 4.1902787E-03 -1.0851750E-03 10 1.8824648E+03 7.6722753E-02 -2.6246966E-02 1.0233040E-02 -2.6431480E-03 11 8.5528842E+02 1.6049215E-01 -5.8872180E-02 2.3214955E-02 -6.0273706E-03 12 4.0155733E+02 2.7501479E-01 -1.1534538E-01 4.6161058E-02 -1.1954226E-02 13 1.9359889E+02 3.3041260E-01 -1.7953495E-01 7.4830944E-02 -1.9617035E-02 14 9.4675833E+01 2.1150843E-01 -1.5100352E-01 6.5905660E-02 -1.7152203E-02 15 4.4329897E+01 4.1493258E-02 1.4372234E-01 -7.3219673E-02 1.9199672E-02 16 2.2448099E+01 -1.6235833E-03 5.3826180E-01 -3.6826703E-01 1.0444021E-01 17 1.1310402E+01 1.4354540E-03 4.2199323E-01 -4.0742258E-01 1.1771013E-01 18 5.3065231E+00 -6.7783321E-04 7.3509631E-02 2.0645512E-01 -6.9280506E-02 19 2.5759075E+00 2.8598494E-04 -3.3063118E-04 7.0712123E-01 -2.9193566E-01 20 1.2009639E+00 -1.2343241E-04 1.6672025E-03 3.7358199E-01 -2.9082725E-01 21 3.4441322E-01 4.4889147E-05 -3.3166982E-04 1.7698251E-02 3.5482903E-01 22 1.5954447E-01 -2.8292838E-05 2.0194288E-04 -5.1191137E-03 6.2175095E-01 23 6.7970230E-02 8.0854969E-06 -5.9890755E-05 1.2327062E-03 2.3404924E-01 2p- 3p- 4p- 1 1.0777385E+05 1.0915993E-04 -4.2152763E-05 8.2647786E-06 2 1.6920598E+04 4.0449096E-04 -1.5628696E-04 3.0583243E-05 3 4.2298166E+03 1.5805780E-03 -6.1275709E-04 1.2049895E-04 4 1.3659872E+03 6.4007665E-03 -2.4898697E-03 4.8642574E-04 5 5.1582709E+02 2.3824254E-02 -9.3833397E-03 1.8513388E-03 6 2.1583340E+02 7.5211254E-02 -3.0242125E-02 5.9222855E-03 7 9.7050736E+01 1.8660868E-01 -7.8233612E-02 1.5570993E-02 8 4.5759935E+01 3.3222779E-01 -1.4625793E-01 2.8817592E-02 9 2.2303338E+01 3.6176671E-01 -1.6467911E-01 3.3597204E-02 10 1.1028862E+01 1.7797814E-01 2.9879881E-02 -1.1472256E-02 11 5.2753715E+00 2.6062079E-02 3.8030386E-01 -8.7234354E-02 12 2.4647876E+00 1.3028687E-03 4.8946428E-01 -1.3281185E-01 13 1.1148465E+00 4.0507530E-04 2.2262896E-01 -3.9064517E-02 14 3.7593700E-01 -1.7420426E-06 1.5822645E-02 3.0317335E-01 15 1.4282372E-01 2.5539971E-06 -1.4818213E-03 5.5338080E-01 16 5.2372580E-02 -2.7338603E-06 6.0416827E-04 2.9722603E-01 2p+ 3p+ 4p+ 1 1.0777385E+05 7.7043378E-06 -2.9831159E-06 5.8594005E-07 2 1.6920598E+04 1.0974093E-04 -4.2421330E-05 8.2467942E-06 3 4.2298166E+03 8.7835639E-04 -3.4088071E-04 6.6937345E-05 4 1.3659872E+03 4.8876141E-03 -1.9009571E-03 3.6997545E-04 5 5.1582709E+02 2.0802565E-02 -8.1908574E-03 1.6107597E-03 6 2.1583340E+02 6.9857282E-02 -2.8067762E-02 5.4800412E-03 7 9.7050736E+01 1.7948326E-01 -7.5159092E-02 1.4898868E-02 8 4.5759935E+01 3.2802755E-01 -1.4428749E-01 2.8363400E-02 9 2.2303338E+01 3.6700036E-01 -1.6838664E-01 3.4164171E-02 10 1.1028862E+01 1.8723463E-01 1.7225122E-02 -8.3678857E-03 11 5.2753715E+00 2.8946057E-02 3.6890196E-01 -8.4386372E-02 12 2.4647876E+00 1.3813791E-03 4.9370521E-01 -1.3210124E-01 13 1.1148465E+00 4.5775232E-04 2.3597036E-01 -4.7337621E-02 14 3.7593700E-01 -1.0527238E-05 1.8378623E-02 2.8981159E-01 15 1.4282372E-01 6.9654998E-06 -1.9017931E-03 5.5277289E-01 16 5.2372580E-02 -4.2783459E-06 7.5226670E-04 3.1311136E-01 3d- 1 4.4512234E+02 8.1165650E-04 2 1.3097121E+02 6.8748793E-03 3 4.9896871E+01 3.3208399E-02 4 2.1254699E+01 1.0584272E-01 5 9.6624416E+00 2.3099641E-01 6 4.4731561E+00 3.3365626E-01 7 2.0377902E+00 3.4048336E-01 8 8.9490325E-01 2.1342173E-01 9 3.9044540E-01 5.9495873E-02 10 1.3836763E-01 4.9721445E-03 3d+ 1 4.4512234E+02 7.2167474E-04 2 1.3097121E+02 6.5713017E-03 3 4.9896871E+01 3.2422654E-02 4 2.1254699E+01 1.0433454E-01 5 9.6624416E+00 2.2885211E-01 6 4.4731561E+00 3.3224789E-01 7 2.0377902E+00 3.4154647E-01 8 8.9490325E-01 2.1648110E-01 9 3.9044540E-01 6.1545143E-02 10 1.3836763E-01 5.2482906E-03 Small component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 1 5.7534345E+07 -2.0803961E-05 6.6221219E-06 -2.5616681E-06 6.6228856E-07 2 1.0202308E+07 -7.8715248E-05 2.5048100E-05 -9.6836883E-06 2.5012396E-06 3 2.3981900E+06 -2.0500879E-04 6.5268543E-05 -2.5250858E-05 6.5292462E-06 4 6.6184573E+05 -4.7954553E-04 1.5263276E-04 -5.9002819E-05 1.5236962E-05 5 2.0635683E+05 -1.0322432E-03 3.2890779E-04 -1.2727729E-04 3.2918716E-05 6 7.0730554E+04 -2.0920927E-03 6.6702201E-04 -2.5786510E-04 6.6576198E-05 7 2.6188179E+04 -4.0198693E-03 1.2865372E-03 -4.9821715E-04 1.2890548E-04 8 1.0338260E+04 -7.3492705E-03 2.3664745E-03 -9.1582582E-04 2.3641024E-04 9 4.3098437E+03 -1.2703751E-02 4.1593549E-03 -1.6158009E-03 4.1839965E-04 10 1.8824648E+03 -2.0416728E-02 6.9028405E-03 -2.6873022E-03 6.9394091E-04 11 8.5528842E+02 -2.9313554E-02 1.0634320E-02 -4.1879383E-03 1.0871707E-03 12 4.0155733E+02 -3.4793496E-02 1.4443176E-02 -5.7732453E-03 1.4948086E-03 13 1.9359889E+02 -2.9208165E-02 1.5722562E-02 -6.5468901E-03 1.7160663E-03 14 9.4675833E+01 -1.3117591E-02 9.3013028E-03 -4.0585250E-03 1.0562481E-03 15 4.4329897E+01 -1.7631972E-03 -6.0180282E-03 3.0592589E-03 -8.0185621E-04 16 2.2448099E+01 4.9231293E-05 -1.6120427E-02 1.1015256E-02 -3.1234451E-03 17 1.1310402E+01 -3.0787189E-05 -8.9785307E-03 8.6606972E-03 -2.5021335E-03 18 5.3065231E+00 9.9557558E-06 -1.0716787E-03 -3.0035435E-03 1.0076709E-03 19 2.5759075E+00 -2.9259735E-06 3.4582355E-06 -7.1729035E-03 2.9608628E-03 20 1.2009639E+00 8.6061351E-07 -1.1590098E-05 -2.5876710E-03 2.0141983E-03 21 3.4441322E-01 -1.6704702E-07 1.2436615E-06 -6.5667681E-05 -1.3159588E-03 22 1.5954447E-01 7.1374814E-08 -5.1819232E-07 1.2935047E-05 -1.5694960E-03 23 6.7970230E-02 -1.3208313E-08 1.0121072E-07 -2.0346607E-06 -3.8562285E-04 2p- 3p- 4p- 1 1.0777385E+05 -2.8588110E-05 1.1061237E-05 -2.1767749E-06 2 1.6920598E+04 -1.4385528E-04 5.5611181E-05 -1.0851180E-05 3 4.2298166E+03 -5.3224063E-04 2.0654996E-04 -4.0688320E-05 4 1.3659872E+03 -1.6109088E-03 6.2669800E-04 -1.2234348E-04 5 5.1582709E+02 -4.1003523E-03 1.6152314E-03 -3.1879448E-04 6 2.1583340E+02 -8.7342837E-03 3.5121946E-03 -6.8768858E-04 7 9.7050736E+01 -1.4785373E-02 6.2003013E-03 -1.2341887E-03 8 4.5759935E+01 -1.8207520E-02 8.0192812E-03 -1.5800484E-03 9 2.2303338E+01 -1.3874920E-02 6.3232869E-03 -1.2902941E-03 10 1.1028862E+01 -4.7845948E-03 -8.1450356E-04 3.1145267E-04 11 5.2753715E+00 -4.6226616E-04 -7.1284559E-03 1.6348452E-03 12 2.4647876E+00 -2.3718247E-06 -6.2710882E-03 1.7013809E-03 13 1.1148465E+00 6.5605233E-06 -1.9189038E-03 3.3684019E-04 14 3.7593700E-01 5.6279442E-06 -7.9635403E-05 -1.5163635E-03 15 1.4282372E-01 1.5677714E-06 4.4349423E-06 -1.7061978E-03 16 5.2372580E-02 1.8133083E-06 -1.2815334E-06 -5.5488890E-04 2p+ 3p+ 4p+ 1 1.0777385E+05 -1.4138208E-05 5.4698546E-06 -1.0761309E-06 2 1.6920598E+04 -9.8960389E-05 3.8191406E-05 -7.4180437E-06 3 4.2298166E+03 -4.3146984E-04 1.6720612E-04 -3.2838194E-05 4 1.3659872E+03 -1.4183542E-03 5.5081149E-04 -1.0716919E-04 5 5.1582709E+02 -3.7820271E-03 1.4871230E-03 -2.9242637E-04 6 2.1583340E+02 -8.2992666E-03 3.3302728E-03 -6.5010036E-04 7 9.7050736E+01 -1.4374128E-02 6.0126421E-03 -1.1917807E-03 8 4.5759935E+01 -1.8085817E-02 7.9479003E-03 -1.5622027E-03 9 2.2303338E+01 -1.4145887E-02 6.4859624E-03 -1.3158833E-03 10 1.1028862E+01 -5.0780513E-03 -4.6365674E-04 2.2595494E-04 11 5.2753715E+00 -5.4295458E-04 -6.9117398E-03 1.5809107E-03 12 2.4647876E+00 -1.7719795E-05 -6.3240596E-03 1.6919753E-03 13 1.1148465E+00 -3.9380890E-06 -2.0329778E-03 4.0782198E-04 14 3.7593700E-01 5.0257775E-08 -9.1945571E-05 -1.4497257E-03 15 1.4282372E-01 -2.0305051E-08 5.8637985E-06 -1.7043844E-03 16 5.2372580E-02 7.5957243E-09 -1.4044086E-06 -5.8461849E-04 3d- 1 4.4512234E+02 -1.5141340E-04 2 1.3097121E+02 -7.4191412E-04 3 4.9896871E+01 -2.2440357E-03 4 2.1254699E+01 -4.6940512E-03 5 9.6624416E+00 -6.9203451E-03 6 4.4731561E+00 -6.8072577E-03 7 2.0377902E+00 -4.6899286E-03 8 8.9490325E-01 -1.9483282E-03 9 3.9044540E-01 -3.5860249E-04 10 1.3836763E-01 -1.7739515E-05 3d+ 1 4.4512234E+02 -1.4396234E-04 2 1.3097121E+02 -7.2035994E-04 3 4.9896871E+01 -2.2036911E-03 4 2.1254699E+01 -4.6374410E-03 5 9.6624416E+00 -6.8643223E-03 6 4.4731561E+00 -6.7826005E-03 7 2.0377902E+00 -4.7065559E-03 8 8.9490325E-01 -1.9769760E-03 9 3.9044540E-01 -3.7125474E-04 10 1.3836763E-01 -1.8846735E-05 ** As 75 ** Large component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 1 5.8403775E+07 7.0749737E-06 -2.2651405E-06 8.8535650E-07 -2.4585255E-07 2 1.0474164E+07 2.4274229E-05 -7.7831045E-06 3.0422843E-06 -8.4455801E-07 3 2.4802174E+06 7.3807570E-05 -2.3718158E-05 9.2755124E-06 -2.5763128E-06 4 6.8657028E+05 2.1522000E-04 -6.9324695E-05 2.7110860E-05 -7.5249474E-06 5 2.1433523E+05 6.2052071E-04 -2.0050763E-04 7.8477731E-05 -2.1806702E-05 6 7.3544220E+04 1.7652570E-03 -5.7190826E-04 2.2378394E-04 -6.2096237E-05 7 2.7272740E+04 4.9019033E-03 -1.5959513E-03 6.2535827E-04 -1.7386939E-04 8 1.0789239E+04 1.3118163E-02 -4.3006137E-03 1.6850043E-03 -4.6743185E-04 9 4.5069588E+03 3.3287826E-02 -1.1099061E-02 4.3633377E-03 -1.2143401E-03 10 1.9716363E+03 7.8182321E-02 -2.6923521E-02 1.0613039E-02 -2.9448933E-03 11 8.9709662E+02 1.6255819E-01 -6.0080162E-02 2.3945961E-02 -6.6827364E-03 12 4.2202566E+02 2.7617902E-01 -1.1686932E-01 4.7324152E-02 -1.3166123E-02 13 2.0406867E+02 3.2822585E-01 -1.8003196E-01 7.5893635E-02 -2.1402622E-02 14 1.0020079E+02 2.0799539E-01 -1.4856429E-01 6.5713530E-02 -1.8355485E-02 15 4.7224932E+01 4.0734814E-02 1.4671172E-01 -7.6279739E-02 2.1473906E-02 16 2.4044053E+01 -1.5214805E-03 5.3492940E-01 -3.7113979E-01 1.1371128E-01 17 1.2199385E+01 1.3992508E-03 4.1988943E-01 -4.1018970E-01 1.2751092E-01 18 5.8185590E+00 -6.7369449E-04 7.6300606E-02 1.9331699E-01 -6.8736480E-02 19 2.8505414E+00 2.8723444E-04 1.7036300E-04 7.0788348E-01 -3.2111480E-01 20 1.3530898E+00 -1.2925829E-04 1.6299796E-03 3.8492082E-01 -3.2055236E-01 21 4.2241284E-01 4.8185664E-05 -3.3916427E-04 2.0096253E-02 3.6606000E-01 22 1.9598662E-01 -2.8301545E-05 1.8245053E-04 -4.7521186E-03 6.3926773E-01 23 8.3521716E-02 7.9025629E-06 -5.4984344E-05 1.1678886E-03 2.2953593E-01 2p- 3p- 4p- 1 1.2592168E+05 1.0920300E-04 -4.2792143E-05 9.4758468E-06 2 1.9577052E+04 3.9816424E-04 -1.5611344E-04 3.4508625E-05 3 4.8333640E+03 1.5171868E-03 -5.9682292E-04 1.3254096E-04 4 1.5457342E+03 6.0531941E-03 -2.3890773E-03 5.2722976E-04 5 5.7976247E+02 2.2502990E-02 -8.9898002E-03 2.0033163E-03 6 2.4144407E+02 7.1541186E-02 -2.9158679E-02 6.4507922E-03 7 1.0821868E+02 1.7992607E-01 -7.6432961E-02 1.7186726E-02 8 5.0937251E+01 3.2648460E-01 -1.4561674E-01 3.2438108E-02 9 2.4807381E+01 3.6569416E-01 -1.6955745E-01 3.9103644E-02 10 1.2276132E+01 1.8817362E-01 1.7254742E-02 -1.0085950E-02 11 5.8854456E+00 2.9482531E-02 3.7288976E-01 -9.7752107E-02 12 2.7695453E+00 1.3025317E-03 4.9545281E-01 -1.5467139E-01 13 1.2723437E+00 4.5230203E-04 2.2764345E-01 -4.3782170E-02 14 4.5303324E-01 -2.6548282E-05 1.6972536E-02 3.3495875E-01 15 1.7601866E-01 9.4998770E-06 -1.1380639E-03 5.5182830E-01 16 6.5296822E-02 -6.3653399E-06 5.9645711E-04 2.6979858E-01 2p+ 3p+ 4p+ 1 1.2592168E+05 6.8734038E-06 -2.7020912E-06 5.9880783E-07 2 1.9577052E+04 9.8164363E-05 -3.8524482E-05 8.4485104E-06 3 4.8333640E+03 7.9690133E-04 -3.1398482E-04 6.9562698E-05 4 1.5457342E+03 4.4958973E-03 -1.7748798E-03 3.8970695E-04 5 5.7976247E+02 1.9379760E-02 -7.7429706E-03 1.7179669E-03 6 2.4144407E+02 6.5962306E-02 -2.6873561E-02 5.9201469E-03 7 1.0821868E+02 1.7234210E-01 -7.3150867E-02 1.6364476E-02 8 5.0937251E+01 3.2167372E-01 -1.4339000E-01 3.1827291E-02 9 2.4807381E+01 3.7077757E-01 -1.7325004E-01 3.9698413E-02 10 1.2276132E+01 1.9818642E-01 3.8689410E-03 -6.3980991E-03 11 5.8854456E+00 3.2863301E-02 3.6033506E-01 -9.4058400E-02 12 2.7695453E+00 1.3958776E-03 4.9971524E-01 -1.5365032E-01 13 1.2723437E+00 5.1556194E-04 2.4177363E-01 -5.3781935E-02 14 4.5303324E-01 -3.9743408E-05 1.9783499E-02 3.1972794E-01 15 1.7601866E-01 1.5601686E-05 -1.5207244E-03 5.5225814E-01 16 6.5296822E-02 -8.5485552E-06 7.4471089E-04 2.8756277E-01 3d- 1 5.2494623E+02 7.0587442E-04 2 1.5413915E+02 6.0259260E-03 3 5.8789601E+01 2.9752818E-02 4 2.5145033E+01 9.7369217E-02 5 1.1496579E+01 2.1973140E-01 6 5.3798453E+00 3.3056440E-01 7 2.4928970E+00 3.4372507E-01 8 1.1267305E+00 2.2265921E-01 9 4.7884426E-01 6.2375915E-02 10 1.7397397E-01 3.3582651E-03 3d+ 1 5.2494623E+02 6.1712442E-04 2 1.5413915E+02 5.7273615E-03 3 5.8789601E+01 2.8970429E-02 4 2.5145033E+01 9.5875509E-02 5 1.1496579E+01 2.1756468E-01 6 5.3798453E+00 3.2908942E-01 7 2.4928970E+00 3.4467502E-01 8 1.1267305E+00 2.2578484E-01 9 4.7884426E-01 6.4367076E-02 10 1.7397397E-01 3.5635743E-03 Small component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 1 5.8403775E+07 -2.2136526E-05 7.0797887E-06 -2.7672783E-06 7.6871751E-07 2 1.0474164E+07 -8.3583418E-05 2.6723776E-05 -1.0440643E-05 2.8972257E-06 3 2.4802174E+06 -2.1700612E-04 6.9416976E-05 -2.7135379E-05 7.5390691E-06 4 6.8657028E+05 -5.0717966E-04 1.6219946E-04 -6.3365454E-05 1.7579667E-05 5 2.1433523E+05 -1.0901892E-03 3.4903476E-04 -1.3646804E-04 3.7925229E-05 6 7.3544220E+04 -2.2048153E-03 7.0636363E-04 -2.7598084E-04 7.6546550E-05 7 2.7272740E+04 -4.2235148E-03 1.3583530E-03 -5.3148017E-04 1.4776274E-04 8 1.0789239E+04 -7.6964974E-03 2.4908542E-03 -9.7430646E-04 2.7018027E-04 9 4.5069588E+03 -1.3268188E-02 4.3673998E-03 -1.7142625E-03 4.7702607E-04 10 1.9716363E+03 -2.1262905E-02 7.2312523E-03 -2.8460510E-03 7.8949158E-04 11 8.9709662E+02 -3.0393945E-02 1.1101670E-02 -4.4185430E-03 1.2329147E-03 12 4.2202566E+02 -3.5823811E-02 1.4993895E-02 -6.0637657E-03 1.6866593E-03 13 2.0406867E+02 -2.9801676E-02 1.6184039E-02 -6.8154309E-03 1.9217496E-03 14 1.0020079E+02 -1.3278639E-02 9.4164594E-03 -4.1640512E-03 1.1631383E-03 15 4.7224932E+01 -1.7878103E-03 -6.3392162E-03 3.2884353E-03 -9.2529538E-04 16 2.4044053E+01 4.7796713E-05 -1.6580717E-02 1.1488196E-02 -3.5192132E-03 17 1.2199385E+01 -3.1189680E-05 -9.2789285E-03 9.0557729E-03 -2.8149801E-03 18 5.8185590E+00 1.0369065E-05 -1.1649234E-03 -2.9445824E-03 1.0466875E-03 19 2.8505414E+00 -3.0941653E-06 -1.7021428E-06 -7.5537417E-03 3.4259516E-03 20 1.3530898E+00 9.5740198E-07 -1.2034728E-05 -2.8300999E-03 2.3564962E-03 21 4.2241284E-01 -1.9882758E-07 1.4102060E-06 -8.2577395E-05 -1.5034962E-03 22 1.9598662E-01 7.9242195E-08 -5.2051444E-07 1.3309076E-05 -1.7885454E-03 23 8.3521716E-02 -1.4336045E-08 1.0338163E-07 -2.1367590E-06 -4.1922532E-04 2p- 3p- 4p- 1 1.2592168E+05 -2.8184850E-05 1.1066782E-05 -2.4595929E-06 2 1.9577052E+04 -1.4080003E-04 5.5237779E-05 -1.2174527E-05 3 4.8333640E+03 -5.2210499E-04 2.0562172E-04 -4.5748835E-05 4 1.5457342E+03 -1.5883444E-03 6.2697307E-04 -1.3825275E-04 5 5.7976247E+02 -4.0711422E-03 1.6267290E-03 -3.6264239E-04 6 2.4144407E+02 -8.7553535E-03 3.5686851E-03 -7.8937448E-04 7 1.0821868E+02 -1.5029578E-02 6.3864037E-03 -1.4362141E-03 8 5.0937251E+01 -1.8863911E-02 8.4176493E-03 -1.8751322E-03 9 2.4807381E+01 -1.4786740E-02 6.8641832E-03 -1.5833481E-03 10 1.2276132E+01 -5.3362994E-03 -4.9910541E-04 2.8914107E-04 11 5.8854456E+00 -5.5402415E-04 -7.3826950E-03 1.9349498E-03 12 2.7695453E+00 -1.2845515E-06 -6.7289264E-03 2.1003305E-03 13 1.2723437E+00 7.0374607E-06 -2.0961891E-03 4.0334521E-04 14 4.5303324E-01 6.6559194E-06 -9.3759295E-05 -1.8390869E-03 15 1.7601866E-01 1.9059311E-06 3.7324175E-06 -1.8887926E-03 16 6.5296822E-02 2.2432887E-06 -1.4305174E-06 -5.6238037E-04 2p+ 3p+ 4p+ 1 1.2592168E+05 -1.3151739E-05 5.1660737E-06 -1.1469377E-06 2 1.9577052E+04 -9.3632835E-05 3.6681650E-05 -8.0365081E-06 3 4.8333640E+03 -4.1505942E-04 1.6328259E-04 -3.6180490E-05 4 1.5457342E+03 -1.3821770E-03 5.4476052E-04 -1.1957029E-04 5 5.7976247E+02 -3.7274557E-03 1.4870760E-03 -3.2991540E-04 6 2.4144407E+02 -8.2797135E-03 3.3685369E-03 -7.4192842E-04 7 1.0821868E+02 -1.4567810E-02 6.1759884E-03 -1.3814700E-03 8 5.0937251E+01 -1.8708620E-02 8.3311512E-03 -1.8489878E-03 9 2.4807381E+01 -1.5072070E-02 7.0372835E-03 -1.6124272E-03 10 1.2276132E+01 -5.6712193E-03 -1.0710794E-04 1.8189493E-04 11 5.8854456E+00 -6.5115294E-04 -7.1306634E-03 1.8611121E-03 12 2.7695453E+00 -1.8986795E-05 -6.7852523E-03 2.0860728E-03 13 1.2723437E+00 -4.7369865E-06 -2.2252879E-03 4.9500037E-04 14 4.5303324E-01 2.1463787E-07 -1.0865107E-04 -1.7557284E-03 15 1.7601866E-01 -5.1653067E-08 5.2050236E-06 -1.8903515E-03 16 6.5296822E-02 1.7241865E-08 -1.5523130E-06 -5.9951609E-04 3d- 1 5.2494623E+02 -1.4093419E-04 2 1.5413915E+02 -7.0254836E-04 3 5.8789601E+01 -2.1786973E-03 4 2.5145033E+01 -4.6937445E-03 5 1.1496579E+01 -7.1783149E-03 6 5.3798453E+00 -7.3951463E-03 7 2.4928970E+00 -5.2362823E-03 8 1.1267305E+00 -2.2806550E-03 9 4.7884426E-01 -4.1629178E-04 10 1.7397397E-01 -1.3366817E-05 3d+ 1 5.2494623E+02 -1.3329057E-04 2 1.5413915E+02 -6.8025071E-04 3 5.8789601E+01 -2.1360756E-03 4 2.5145033E+01 -4.6338045E-03 5 1.1496579E+01 -7.1174594E-03 6 5.3798453E+00 -7.3673335E-03 7 2.4928970E+00 -5.2532993E-03 8 1.1267305E+00 -2.3136705E-03 9 4.7884426E-01 -4.2999489E-04 10 1.7397397E-01 -1.4349485E-05 ** Se 80 ** Large component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 1 5.9125740E+07 7.6672931E-06 -2.4661706E-06 9.7385757E-07 -2.8606808E-07 2 1.0855201E+07 2.5902180E-05 -8.3440217E-06 3.2952156E-06 -9.6765998E-07 3 2.6107772E+06 7.7514541E-05 -2.5026755E-05 9.8880594E-06 -2.9053182E-06 4 7.3009695E+05 2.2234698E-04 -7.1967706E-05 2.8436314E-05 -8.3491406E-06 5 2.2951281E+05 6.3143138E-04 -2.0503955E-04 8.1078884E-05 -2.3833233E-05 6 7.9124116E+04 1.7735244E-03 -5.7755070E-04 2.2835172E-04 -6.7026242E-05 7 2.9432815E+04 4.8782737E-03 -1.5964570E-03 6.3201090E-04 -1.8589393E-04 8 1.1665436E+04 1.2969863E-02 -4.2744649E-03 1.6923539E-03 -4.9659926E-04 9 4.8783098E+03 3.2775224E-02 -1.0981937E-02 4.3616754E-03 -1.2842236E-03 10 2.1355830E+03 7.6825089E-02 -2.6575875E-02 1.0586139E-02 -3.1071356E-03 11 9.7218495E+02 1.5985513E-01 -5.9256544E-02 2.3856220E-02 -7.0441582E-03 12 4.5753209E+02 2.7287965E-01 -1.1554473E-01 4.7271231E-02 -1.3911575E-02 13 2.2131362E+02 3.2817899E-01 -1.7914571E-01 7.6224840E-02 -2.2750516E-02 14 1.0874109E+02 2.1280152E-01 -1.5219882E-01 6.8035196E-02 -2.0106293E-02 15 5.1537357E+01 4.3628408E-02 1.3400781E-01 -7.0545598E-02 2.0946734E-02 16 2.6292549E+01 -1.4043925E-03 5.2745549E-01 -3.6661713E-01 1.1912555E-01 17 1.3373447E+01 1.4527212E-03 4.3115742E-01 -4.2362935E-01 1.3970996E-01 18 6.4431638E+00 -7.1081463E-04 8.3739532E-02 1.6637898E-01 -6.1839453E-02 19 3.1761713E+00 3.0990249E-04 5.1932060E-04 7.1125570E-01 -3.4575603E-01 20 1.5255917E+00 -1.4369339E-04 1.7000759E-03 4.0249808E-01 -3.5071116E-01 21 5.0637302E-01 5.5023673E-05 -3.8188650E-04 2.3174250E-02 3.7085420E-01 22 2.3539068E-01 -3.0523102E-05 1.8354630E-04 -4.5585922E-03 6.5530463E-01 23 1.0027532E-01 8.3707357E-06 -5.6620649E-05 1.1661077E-03 2.2957068E-01 2p- 3p- 4p- 1 1.4423269E+05 1.1069777E-04 -4.3996179E-05 1.0652966E-05 2 2.2242850E+04 3.9851223E-04 -1.5848072E-04 3.8314442E-05 3 5.4316981E+03 1.4863062E-03 -5.9296397E-04 1.4396384E-04 4 1.7216733E+03 5.8461016E-03 -2.3402122E-03 5.6491418E-04 5 6.4170133E+02 2.1680314E-02 -8.7820902E-03 2.1396662E-03 6 2.6605374E+02 6.9246391E-02 -2.8609783E-02 6.9244747E-03 7 1.1887592E+02 1.7581220E-01 -7.5685069E-02 1.8611082E-02 8 5.5847189E+01 3.2311039E-01 -1.4609517E-01 3.5636904E-02 9 2.7170507E+01 3.6812232E-01 -1.7336048E-01 4.3721944E-02 10 1.3446626E+01 1.9425114E-01 1.0411528E-02 -9.3990458E-03 11 6.4592306E+00 3.1587952E-02 3.7097014E-01 -1.0766707E-01 12 3.0588574E+00 1.2948907E-03 4.9930672E-01 -1.7359462E-01 13 1.4250047E+00 4.6988150E-04 2.2655544E-01 -4.4218675E-02 14 5.3224716E-01 -4.5044203E-05 1.7369429E-02 3.6036633E-01 15 2.1001666E-01 1.1916458E-05 -6.7437021E-04 5.4847344E-01 16 7.8596584E-02 -8.8489597E-06 5.7102250E-04 2.4996854E-01 2p+ 3p+ 4p+ 1 1.4423269E+05 6.3129088E-06 -2.5182676E-06 6.0955401E-07 2 2.2242850E+04 9.0170474E-05 -3.5911619E-05 8.6049969E-06 3 5.4316981E+03 7.4064210E-04 -2.9611113E-04 7.1656837E-05 4 1.7216733E+03 4.2285935E-03 -1.6938605E-03 4.0638054E-04 5 6.4170133E+02 1.8424537E-02 -7.4671476E-03 1.8097155E-03 6 2.6605374E+02 6.3396708E-02 -2.6191084E-02 6.3054793E-03 7 1.1887592E+02 1.6774840E-01 -7.2178874E-02 1.7641596E-02 8 5.5847189E+01 3.1777056E-01 -1.4364206E-01 3.4872729E-02 9 2.7170507E+01 3.7321160E-01 -1.7718643E-01 4.4369703E-02 10 1.3446626E+01 2.0498282E-01 -3.8482456E-03 -5.1268455E-03 11 6.4592306E+00 3.5382076E-02 3.5736857E-01 -1.0311973E-01 12 3.0588574E+00 1.4002240E-03 5.0393383E-01 -1.7240461E-01 13 1.4250047E+00 5.4175871E-04 2.4137216E-01 -5.5958633E-02 14 5.3224716E-01 -6.2270245E-05 2.0337097E-02 3.4360493E-01 15 2.1001666E-01 1.9333231E-05 -9.9117605E-04 5.4983688E-01 16 7.8596584E-02 -1.1596068E-05 7.1476405E-04 2.6942921E-01 3d- 1 5.9946625E+02 6.5032035E-04 2 1.7567203E+02 5.5626146E-03 3 6.7017922E+01 2.7896734E-02 4 2.8737710E+01 9.2844379E-02 5 1.3186291E+01 2.1425897E-01 6 6.2110113E+00 3.2992247E-01 7 2.9074578E+00 3.4800693E-01 8 1.3326997E+00 2.2300491E-01 9 5.7457699E-01 6.0186323E-02 10 2.1255318E-01 3.3139267E-03 3d+ 1 5.9946625E+02 5.5985061E-04 2 1.7567203E+02 5.2587129E-03 3 6.7017922E+01 2.7094625E-02 4 2.8737710E+01 9.1316298E-02 5 1.3186291E+01 2.1203699E-01 6 6.2110113E+00 3.2839227E-01 7 2.9074578E+00 3.4900693E-01 8 1.3326997E+00 2.2619129E-01 9 5.7457699E-01 6.2074820E-02 10 2.1255318E-01 3.5004396E-03 Small component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 1 5.9125740E+07 -2.3124347E-05 7.4296995E-06 -2.9338713E-06 8.6215914E-07 2 1.0855201E+07 -8.7269979E-05 2.8031997E-05 -1.1064954E-05 3.2478774E-06 3 2.6107772E+06 -2.2486136E-04 7.2260008E-05 -2.8536463E-05 8.3871739E-06 4 7.3009695E+05 -5.2271488E-04 1.6794731E-04 -6.6290364E-05 1.9453543E-05 5 2.2951281E+05 -1.1187778E-03 3.5983098E-04 -1.4212993E-04 4.1785157E-05 6 7.9124116E+04 -2.2559081E-03 7.2611493E-04 -2.8664261E-04 8.4095433E-05 7 2.9432815E+04 -4.3132055E-03 1.3934930E-03 -5.5079954E-04 1.6200123E-04 8 1.1665436E+04 -7.8514198E-03 2.5526136E-03 -1.0088553E-03 2.9591515E-04 9 4.8783098E+03 -1.3529025E-02 4.4717472E-03 -1.7730610E-03 5.2197470E-04 10 2.1355830E+03 -2.1690802E-02 7.4044047E-03 -2.9445224E-03 8.6396932E-04 11 9.7218495E+02 -3.1078700E-02 1.1376815E-02 -4.5732922E-03 1.3501483E-03 12 4.5753209E+02 -3.6843951E-02 1.5419301E-02 -6.2996373E-03 1.8535072E-03 13 2.2131362E+02 -3.1037931E-02 1.6763628E-02 -7.1247986E-03 2.1261939E-03 14 1.0874109E+02 -1.4160011E-02 1.0048628E-02 -4.4904296E-03 1.3270471E-03 15 5.1537357E+01 -2.0016845E-03 -6.0433766E-03 3.1733556E-03 -9.4168607E-04 16 2.6292549E+01 4.6183281E-05 -1.7095646E-02 1.1865137E-02 -3.8546455E-03 17 1.3373447E+01 -3.3924027E-05 -9.9765927E-03 9.7919771E-03 -3.2291896E-03 18 6.4431638E+00 1.1519449E-05 -1.3454838E-03 -2.6661108E-03 9.9057014E-04 19 3.1761713E+00 -3.5257442E-06 -5.7321272E-06 -8.0114986E-03 3.8937536E-03 20 1.5255917E+00 1.1305748E-06 -1.3328258E-05 -3.1423855E-03 2.7376335E-03 21 5.0637302E-01 -2.4866298E-07 1.7365885E-06 -1.0425943E-04 -1.6676992E-03 22 2.3539068E-01 9.3660350E-08 -5.7343651E-07 1.3992052E-05 -2.0092917E-03 23 1.0027532E-01 -1.6629535E-08 1.1636437E-07 -2.3374837E-06 -4.5942186E-04 2p- 3p- 4p- 1 1.4423269E+05 -2.8285893E-05 1.1264729E-05 -2.7370205E-06 2 2.2242850E+04 -1.4016184E-04 5.5779134E-05 -1.3447191E-05 3 5.4316981E+03 -5.2020185E-04 2.0779963E-04 -5.0546459E-05 4 1.7216733E+03 -1.5885590E-03 6.3602429E-04 -1.5340837E-04 5 6.4170133E+02 -4.0932125E-03 1.6584329E-03 -4.0422022E-04 6 2.6605374E+02 -8.8652456E-03 3.6629782E-03 -8.8640808E-04 7 1.1887592E+02 -1.5368557E-02 6.6179324E-03 -1.6275594E-03 8 5.5847189E+01 -1.9534251E-02 8.8369886E-03 -2.1555931E-03 9 2.7170507E+01 -1.5572102E-02 7.3425464E-03 -1.8522092E-03 10 1.3446626E+01 -5.7634429E-03 -3.1824482E-04 2.8221992E-04 11 6.4592306E+00 -6.2202214E-04 -7.6944753E-03 2.2326300E-03 12 3.0588574E+00 5.6312256E-08 -7.1267958E-03 2.4773577E-03 13 1.4250047E+00 7.7294874E-06 -2.2078528E-03 4.3119768E-04 14 5.3224716E-01 7.7074527E-06 -1.0401386E-04 -2.1445595E-03 15 2.1001666E-01 2.2870410E-06 2.3272620E-06 -2.0505904E-03 16 7.8596584E-02 2.6992221E-06 -1.5278342E-06 -5.7161847E-04 2p+ 3p+ 4p+ 1 1.4423269E+05 -1.2487326E-05 4.9771513E-06 -1.2070517E-06 2 2.2242850E+04 -9.0185668E-05 3.5850846E-05 -8.5814235E-06 3 5.4316981E+03 -4.0568709E-04 1.6192545E-04 -3.9190704E-05 4 1.7216733E+03 -1.3665011E-03 5.4642088E-04 -1.3104370E-04 5 6.4170133E+02 -3.7206170E-03 1.5055120E-03 -3.6483277E-04 6 2.6605374E+02 -8.3449690E-03 3.4423884E-03 -8.2856640E-04 7 1.1887592E+02 -1.4854649E-02 6.3834464E-03 -1.5600111E-03 8 5.5847189E+01 -1.9348781E-02 8.7366534E-03 -2.1207547E-03 9 2.7170507E+01 -1.5877019E-02 7.5316053E-03 -1.8858834E-03 10 1.3446626E+01 -6.1393838E-03 1.1909468E-04 1.5213268E-04 11 6.4592306E+00 -7.3449985E-04 -7.4084261E-03 2.1374476E-03 12 3.0588574E+00 -2.0022241E-05 -7.1910763E-03 2.4598883E-03 13 1.4250047E+00 -5.2660324E-06 -2.3511420E-03 5.4507664E-04 14 5.3224716E-01 3.6572447E-07 -1.2106399E-04 -2.0451595E-03 15 2.1001666E-01 -6.9943043E-08 3.7049909E-06 -2.0558064E-03 16 7.8596584E-02 2.5757365E-08 -1.6344187E-06 -6.1626740E-04 3d- 1 5.9946625E+02 -1.3693479E-04 2 1.7567203E+02 -6.8969420E-04 3 6.7017922E+01 -2.1777140E-03 4 2.8737710E+01 -4.7817410E-03 5 1.3186291E+01 -7.4941883E-03 6 6.2110113E+00 -7.9294511E-03 7 2.9074578E+00 -5.7249960E-03 8 1.3326997E+00 -2.4840608E-03 9 5.7457699E-01 -4.3992038E-04 10 2.1255318E-01 -1.4541712E-05 3d+ 1 5.9946625E+02 -1.2886228E-04 2 1.7567203E+02 -6.6599951E-04 3 6.7017922E+01 -2.1318422E-03 4 2.8737710E+01 -4.7170334E-03 5 1.3186291E+01 -7.4281732E-03 6 6.2110113E+00 -7.8989835E-03 7 2.9074578E+00 -5.7445825E-03 8 1.3326997E+00 -2.5208268E-03 9 5.7457699E-01 -4.5425146E-04 10 2.1255318E-01 -1.5580246E-05 ** Br 79 ** Large component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 1 6.1553220E+07 8.1704561E-06 -2.6398482E-06 1.0528280E-06 -3.2369549E-07 2 1.1481237E+07 2.7250855E-05 -8.8183326E-06 3.5173165E-06 -1.0810632E-06 3 2.7902238E+06 8.0461647E-05 -2.6096643E-05 1.0413525E-05 -3.2024964E-06 4 7.8530008E+05 2.2756158E-04 -7.4000788E-05 2.9532848E-05 -9.0756073E-06 5 2.4785146E+05 6.3780792E-04 -2.0809927E-04 8.3110156E-05 -2.5570801E-05 6 8.5647268E+04 1.7716776E-03 -5.7983378E-04 2.3156913E-04 -7.1141389E-05 7 3.1900634E+04 4.8326145E-03 -1.5894409E-03 6.3552348E-04 -1.9565872E-04 8 1.2651980E+04 1.2771951E-02 -4.2307498E-03 1.6920494E-03 -5.1966623E-04 9 5.2930290E+03 3.2150175E-02 -1.0823369E-02 4.3415059E-03 -1.3380459E-03 10 2.3178315E+03 7.5236361E-02 -2.6135910E-02 1.0516322E-02 -3.2305672E-03 11 1.0553234E+03 1.5679071E-01 -5.8265588E-02 2.3685844E-02 -7.3212985E-03 12 4.9661929E+02 2.6930363E-01 -1.1401115E-01 4.7103155E-02 -1.4508894E-02 13 2.4014856E+02 3.2830524E-01 -1.7818399E-01 7.6489924E-02 -2.3903193E-02 14 1.1799128E+02 2.1815828E-01 -1.5602748E-01 7.0433765E-02 -2.1793911E-02 15 5.6174570E+01 4.6848305E-02 1.2118669E-01 -6.4585065E-02 2.0005737E-02 16 2.8692198E+01 -1.2678723E-03 5.1990633E-01 -3.6201529E-01 1.2337895E-01 17 1.4620179E+01 1.5124637E-03 4.4211027E-01 -4.3650296E-01 1.5109666E-01 18 7.1037123E+00 -7.5185313E-04 9.1275438E-02 1.4123765E-01 -5.4074989E-02 19 3.5194104E+00 3.3470526E-04 9.2361760E-04 7.1455061E-01 -3.6794487E-01 20 1.7075542E+00 -1.5909766E-04 1.7547159E-03 4.1793691E-01 -3.7756982E-01 21 5.9527383E-01 6.2247525E-05 -4.2239942E-04 2.6192663E-02 3.7525563E-01 22 2.7675176E-01 -3.2785978E-05 1.8127774E-04 -4.2825815E-03 6.6936995E-01 23 1.1787834E-01 8.8800876E-06 -5.7993498E-05 1.1657012E-03 2.2977478E-01 2p- 3p- 4p- 1 1.6203213E+05 1.1365431E-04 -4.5785611E-05 1.1880984E-05 2 2.4820723E+04 4.0510639E-04 -1.6330079E-04 4.2320133E-05 3 6.0038608E+03 1.4841816E-03 -6.0013251E-04 1.5611097E-04 4 1.8878646E+03 5.7617982E-03 -2.3380806E-03 6.0514850E-04 5 6.9961239E+02 2.1297859E-02 -8.7434759E-03 2.2824094E-03 6 2.8887439E+02 6.8196198E-02 -2.8557540E-02 7.4125858E-03 7 1.2868836E+02 1.7412946E-01 -7.5963901E-02 2.0018140E-02 8 6.0336419E+01 3.2220113E-01 -1.4774782E-01 3.8690348E-02 9 2.9318436E+01 3.6946388E-01 -1.7632650E-01 4.7634363E-02 10 1.4502365E+01 1.9627195E-01 9.2616803E-03 -9.9646160E-03 11 6.9750964E+00 3.2178783E-02 3.7520759E-01 -1.1824206E-01 12 3.3203602E+00 1.2624958E-03 5.0132302E-01 -1.9036050E-01 13 1.5652232E+00 4.5425309E-04 2.1895609E-01 -3.9029642E-02 14 6.1087026E-01 -5.5861087E-05 1.6800833E-02 3.8322730E-01 15 2.4406179E-01 9.7319605E-06 -1.0802452E-04 5.4323955E-01 16 9.2099855E-02 -1.0162457E-05 5.2086407E-04 2.3289505E-01 2p+ 3p+ 4p+ 1 1.6203213E+05 5.9635345E-06 -2.4122437E-06 6.2500288E-07 2 2.4820723E+04 8.5031872E-05 -3.4346816E-05 8.8158801E-06 3 6.0038608E+03 7.0507303E-04 -2.8585081E-04 7.4048702E-05 4 1.8878646E+03 4.0662785E-03 -1.6518996E-03 4.2452701E-04 5 6.9961239E+02 1.7874757E-02 -7.3449631E-03 1.9056552E-03 6 2.8887439E+02 6.2022261E-02 -2.5979334E-02 6.7010082E-03 7 1.2868836E+02 1.6555496E-01 -7.2213315E-02 1.8899257E-02 8 6.0336419E+01 3.1641930E-01 -1.4510291E-01 3.7777462E-02 9 2.9318436E+01 3.7475306E-01 -1.8045818E-01 4.8381920E-02 10 1.4502365E+01 2.0770116E-01 -6.0508179E-03 -5.0678966E-03 11 6.9750964E+00 3.6273318E-02 3.6069038E-01 -1.1282405E-01 12 3.3203602E+00 1.3711814E-03 5.0675863E-01 -1.8923518E-01 13 1.5652232E+00 5.3253752E-04 2.3432147E-01 -5.2616482E-02 14 6.1087026E-01 -7.6700068E-05 1.9792268E-02 3.6524175E-01 15 2.4406179E-01 1.8090675E-05 -3.3323429E-04 5.4559464E-01 16 9.2099855E-02 -1.3407311E-05 6.5515392E-04 2.5389774E-01 3d- 1 6.7860074E+02 6.0546592E-04 2 1.9844238E+02 5.1809798E-03 3 7.5694167E+01 2.6330999E-02 4 3.2524209E+01 8.8963195E-02 5 1.4967721E+01 2.0935503E-01 6 7.0886617E+00 3.2909231E-01 7 3.3468976E+00 3.5169534E-01 8 1.5522401E+00 2.2360946E-01 9 6.7730130E-01 5.8757796E-02 10 2.5382911E-01 3.3168397E-03 3d+ 1 6.7860074E+02 5.1292613E-04 2 1.9844238E+02 4.8702368E-03 3 7.5694167E+01 2.5504876E-02 4 3.2524209E+01 8.7388346E-02 5 1.4967721E+01 2.0705852E-01 6 7.0886617E+00 3.2749125E-01 7 3.3468976E+00 3.5274578E-01 8 1.5522401E+00 2.2688169E-01 9 6.7730130E-01 6.0592135E-02 10 2.5382911E-01 3.4932899E-03 Small component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 1 6.1553220E+07 -2.3863181E-05 7.7013837E-06 -3.0713880E-06 9.4470898E-07 2 1.1481237E+07 -9.0031010E-05 2.9049596E-05 -1.1581294E-05 3.5579213E-06 3 2.7902238E+06 -2.3079375E-04 7.4497976E-05 -2.9712465E-05 9.1405398E-06 4 7.8530008E+05 -5.3471379E-04 1.7258213E-04 -6.8802016E-05 2.1131761E-05 5 2.4785146E+05 -1.1416179E-03 3.6881555E-04 -1.4712355E-04 4.5273058E-05 6 8.5647268E+04 -2.2982376E-03 7.4309949E-04 -2.9629108E-04 9.0977352E-05 7 3.1900634E+04 -4.3895382E-03 1.4243852E-03 -5.6858156E-04 1.7504274E-04 8 1.2651980E+04 -7.9845242E-03 2.6072944E-03 -1.0408224E-03 3.1951723E-04 9 5.2930290E+03 -1.3754436E-02 4.5641472E-03 -1.8275058E-03 5.6314788E-04 10 2.3178315E+03 -2.2069156E-02 7.5592455E-03 -3.0362029E-03 9.3237792E-04 11 1.0553234E+03 -3.1718643E-02 1.1630870E-02 -4.7204495E-03 1.4588151E-03 12 4.9661929E+02 -3.7868579E-02 1.5833555E-02 -6.5319303E-03 2.0114728E-03 13 2.4014856E+02 -3.2350628E-02 1.7360055E-02 -7.4432521E-03 2.3256437E-03 14 1.1799128E+02 -1.5129259E-02 1.0729294E-02 -4.8414728E-03 1.4980507E-03 15 5.6174570E+01 -2.2455959E-03 -5.6993100E-03 3.0288175E-03 -9.3750972E-04 16 2.8692198E+01 4.3605509E-05 -1.7602156E-02 1.2237093E-02 -4.1696855E-03 17 1.4620179E+01 -3.6951547E-05 -1.0697018E-02 1.0549104E-02 -3.6513975E-03 18 7.1037123E+00 1.2801779E-05 -1.5400461E-03 -2.3755564E-03 9.0907109E-04 19 3.5194104E+00 -4.0106707E-06 -1.0836276E-05 -8.4723328E-03 4.3616730E-03 20 1.7075542E+00 1.3248948E-06 -1.4553341E-05 -3.4521102E-03 3.1181252E-03 21 5.9527383E-01 -3.0511222E-07 2.0805214E-06 -1.2776459E-04 -1.8296273E-03 22 2.7675176E-01 1.0908918E-07 -6.1367766E-07 1.4253300E-05 -2.2254492E-03 23 1.1787834E-01 -1.9117813E-08 1.2891786E-07 -2.5331796E-06 -4.9856156E-04 2p- 3p- 4p- 1 1.6203213E+05 -2.8873750E-05 1.1654856E-05 -3.0338627E-06 2 2.4820723E+04 -1.4185424E-04 5.7231224E-05 -1.4793404E-05 3 6.0038608E+03 -5.2633959E-04 2.1311652E-04 -5.5539210E-05 4 1.8878646E+03 -1.6114084E-03 6.5405894E-04 -1.6915328E-04 5 6.9961239E+02 -4.1674264E-03 1.7113075E-03 -4.4689882E-04 6 2.8887439E+02 -9.0687239E-03 3.7978544E-03 -9.8563461E-04 7 1.2868836E+02 -1.5815057E-02 6.9014465E-03 -1.8189082E-03 8 6.0336419E+01 -2.0233923E-02 9.2835041E-03 -2.4310552E-03 9 2.9318436E+01 -1.6228938E-02 7.7555210E-03 -2.0956353E-03 10 1.4502365E+01 -6.0446760E-03 -2.9527394E-04 3.1077597E-04 11 6.9750964E+00 -6.5698806E-04 -8.0872176E-03 2.5478784E-03 12 3.3203602E+00 1.9175041E-06 -7.4553320E-03 2.8303721E-03 13 1.5652232E+00 8.6762586E-06 -2.2364188E-03 3.9904743E-04 14 6.1087026E-01 8.7353343E-06 -1.0783014E-04 -2.4432067E-03 15 2.4406179E-01 2.6982026E-06 2.0975886E-07 -2.1894393E-03 16 9.2099855E-02 3.1793996E-06 -1.5470714E-06 -5.7647404E-04 2p+ 3p+ 4p+ 1 1.6203213E+05 -1.2100501E-05 4.8903253E-06 -1.2694982E-06 2 2.4820723E+04 -8.8438816E-05 3.5652998E-05 -9.1412590E-06 3 6.0038608E+03 -4.0293994E-04 1.6306930E-04 -4.2247961E-05 4 1.8878646E+03 -1.3707580E-03 5.5581296E-04 -1.4278163E-04 5 6.9961239E+02 -3.7616984E-03 1.5430941E-03 -4.0030479E-04 6 2.8887439E+02 -8.4990297E-03 3.5542595E-03 -9.1654557E-04 7 1.2868836E+02 -1.5247288E-02 6.6414865E-03 -1.7379173E-03 8 6.0336419E+01 -2.0023230E-02 9.1713680E-03 -2.3873970E-03 9 2.9318436E+01 -1.6560918E-02 7.9676847E-03 -2.1360254E-03 10 1.4502365E+01 -6.4608772E-03 1.9249700E-04 1.5592699E-04 11 6.9750964E+00 -7.8255924E-04 -7.7699369E-03 2.4300824E-03 12 3.3203602E+00 -2.0434155E-05 -7.5342080E-03 2.8130528E-03 13 1.5652232E+00 -5.4225705E-06 -2.3921778E-03 5.3717850E-04 14 6.1087026E-01 4.8279429E-07 -1.2622343E-04 -2.3289804E-03 15 2.4406179E-01 -6.9992540E-08 1.3411554E-06 -2.1990840E-03 16 9.2099855E-02 3.2254328E-08 -1.6214153E-06 -6.2865394E-04 3d- 1 6.7860074E+02 -1.3380020E-04 2 1.9844238E+02 -6.7998694E-04 3 7.5694167E+01 -2.1809669E-03 4 3.2524209E+01 -4.8711905E-03 5 1.4967721E+01 -7.7993247E-03 6 7.0886617E+00 -8.4487208E-03 7 3.3468976E+00 -6.2070901E-03 8 1.5522401E+00 -2.6879599E-03 9 6.7730130E-01 -4.6620206E-04 10 2.5382911E-01 -1.5863155E-05 3d+ 1 6.7860074E+02 -1.2525345E-04 2 1.9844238E+02 -6.5474495E-04 3 7.5694167E+01 -2.1314925E-03 4 3.2524209E+01 -4.8010458E-03 5 1.4967721E+01 -7.7274034E-03 6 7.0886617E+00 -8.4151774E-03 7 3.3468976E+00 -6.2294265E-03 8 1.5522401E+00 -2.7288808E-03 9 6.7730130E-01 -4.8141387E-04 10 2.5382911E-01 -1.6991580E-05 ** Kr 84 ** Large component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 1 6.1799132E+07 8.8916609E-06 -2.8855690E-06 1.1618335E-06 -3.7102143E-07 2 1.1763331E+07 2.9257460E-05 -9.5099772E-06 3.8295494E-06 -1.2225275E-06 3 2.8987898E+06 8.5221829E-05 -2.7765024E-05 1.1185314E-05 -3.5728784E-06 4 8.2336335E+05 2.3764863E-04 -7.7638619E-05 3.1282833E-05 -9.9850244E-06 5 2.6151607E+05 6.5727502E-04 -2.1546630E-04 8.6877908E-05 -2.7764213E-05 6 9.0765715E+04 1.8044584E-03 -5.9348406E-04 2.3931711E-04 -7.6363885E-05 7 3.3915080E+04 4.8745657E-03 -1.6113006E-03 6.5046250E-04 -2.0801166E-04 8 1.3483458E+04 1.2786590E-02 -4.2575474E-03 1.7193757E-03 -5.4846864E-04 9 5.6509495E+03 3.2017597E-02 -1.0833023E-02 4.3872123E-03 -1.4045409E-03 10 2.4777024E+03 7.4677459E-02 -2.6068136E-02 1.0591841E-02 -3.3795342E-03 11 1.1292051E+03 1.5540415E-01 -5.7981480E-02 2.3796123E-02 -7.6411363E-03 12 5.3186656E+02 2.6718979E-01 -1.1340955E-01 4.7313394E-02 -1.5137716E-02 13 2.5743889E+02 3.2756115E-01 -1.7758425E-01 7.6936803E-02 -2.4984006E-02 14 1.2664961E+02 2.2061565E-01 -1.5773031E-01 7.1907635E-02 -2.3114135E-02 15 6.0579904E+01 4.8833038E-02 1.1376527E-01 -6.1471833E-02 1.9735150E-02 16 3.0999831E+01 -1.1156775E-03 5.1415096E-01 -3.6014254E-01 1.2781199E-01 17 1.5835831E+01 1.5308702E-03 4.4848334E-01 -4.4547937E-01 1.6056633E-01 18 7.7511456E+00 -7.7276498E-04 9.6855542E-02 1.2389937E-01 -4.8238222E-02 19 3.8619659E+00 3.4943776E-04 1.2747659E-03 7.1755993E-01 -3.8930056E-01 20 1.8926343E+00 -1.6990439E-04 1.7848528E-03 4.2790722E-01 -3.9923444E-01 21 6.8824157E-01 6.7494178E-05 -4.5869254E-04 2.8753597E-02 3.8171052E-01 22 3.1946292E-01 -3.3763039E-05 1.7464945E-04 -3.8526412E-03 6.8106853E-01 23 1.3613094E-01 9.0786614E-06 -5.8684651E-05 1.1469999E-03 2.2885176E-01 2p- 3p- 4p- 1 1.7925264E+05 1.1779384E-04 -4.8083166E-05 1.3116399E-05 2 2.7304476E+04 4.1655936E-04 -1.7015429E-04 4.6367081E-05 3 6.5494601E+03 1.5034910E-03 -6.1598566E-04 1.6839564E-04 4 2.0444751E+03 5.7674951E-03 -2.3718693E-03 6.4571821E-04 5 7.5363249E+02 2.1239257E-02 -8.8353778E-03 2.4237479E-03 6 3.0997967E+02 6.8077803E-02 -2.8895140E-02 7.8916495E-03 7 1.3769241E+02 1.7432460E-01 -7.7082493E-02 2.1351660E-02 8 6.4421866E+01 3.2330104E-01 -1.5042026E-01 4.1496527E-02 9 3.1257854E+01 3.7010787E-01 -1.7873797E-01 5.0707673E-02 10 1.5444650E+01 1.9510145E-01 1.2858624E-02 -1.1843705E-02 11 7.4305654E+00 3.1477410E-02 3.8513159E-01 -1.2956395E-01 12 3.5504135E+00 1.2006282E-03 5.0215255E-01 -2.0457823E-01 13 1.6878330E+00 4.0815292E-04 2.0574541E-01 -2.7250248E-02 14 6.8673328E-01 -4.9298952E-05 1.4721140E-02 4.0484216E-01 15 2.7753230E-01 1.6331297E-05 -2.2157707E-04 5.3563781E-01 16 1.0567103E-01 -5.2405933E-06 1.5027265E-04 2.1682849E-01 2p+ 3p+ 4p+ 1 1.7925264E+05 5.7567641E-06 -2.3605170E-06 6.4178935E-07 2 2.7304476E+04 8.1833778E-05 -3.3516140E-05 9.0367510E-06 3 6.5494601E+03 6.8383304E-04 -2.8105503E-04 7.6406284E-05 4 2.0444751E+03 3.9780830E-03 -1.6385900E-03 4.4235074E-04 5 7.5363249E+02 1.7617273E-02 -7.3385874E-03 1.9983216E-03 6 3.0997967E+02 6.1529422E-02 -2.6132615E-02 7.0822694E-03 7 1.3769241E+02 1.6520551E-01 -7.3067262E-02 2.0075858E-02 8 6.4421866E+01 3.1715139E-01 -1.4761852E-01 4.0425979E-02 9 3.1257854E+01 3.7578246E-01 -1.8334902E-01 5.1584382E-02 10 1.5444650E+01 2.0722125E-01 -3.6956728E-03 -6.2868401E-03 11 7.4305654E+00 3.5761069E-02 3.6984334E-01 -1.2322467E-01 12 3.5504135E+00 1.3022125E-03 5.0889575E-01 -2.0377292E-01 13 1.6878330E+00 4.9025348E-04 2.2152132E-01 -4.2795682E-02 14 6.8673328E-01 -7.3384326E-05 1.7571696E-02 3.8597941E-01 15 2.7753230E-01 2.6001132E-05 -4.0048853E-04 5.3912089E-01 16 1.0567103E-01 -8.1246022E-06 2.1283875E-04 2.3922708E-01 3d- 1 7.6127106E+02 5.7045988E-04 2 2.2212762E+02 4.8768281E-03 3 8.4693043E+01 2.5061393E-02 4 3.6447426E+01 8.5798700E-02 5 1.6813164E+01 2.0529882E-01 6 7.9983312E+00 3.2845087E-01 7 3.8035249E+00 3.5486332E-01 8 1.7811348E+00 2.2389820E-01 9 7.8454355E-01 5.7447838E-02 10 2.9635475E-01 3.2863679E-03 3d+ 1 7.6127106E+02 4.7538414E-04 2 2.2212762E+02 4.5574461E-03 3 8.4693043E+01 2.4206685E-02 4 3.6447426E+01 8.4165792E-02 5 1.6813164E+01 2.0291199E-01 6 7.9983312E+00 3.2677114E-01 7 3.8035249E+00 3.5597472E-01 8 1.7811348E+00 2.2727874E-01 9 7.8454355E-01 5.9251852E-02 10 2.9635475E-01 3.4550733E-03 Small component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 1 6.1799132E+07 -2.5091610E-05 8.1332806E-06 -3.2745846E-06 1.0461814E-06 2 1.1763331E+07 -9.4586505E-05 3.0654054E-05 -1.2338132E-05 3.9368503E-06 3 2.8987898E+06 -2.4079084E-04 7.8065274E-05 -3.1432117E-05 1.0043709E-05 4 8.2336335E+05 -5.5511192E-04 1.7995929E-04 -7.2431879E-05 2.3105853E-05 5 2.6151607E+05 -1.1803480E-03 3.8300105E-04 -1.5423773E-04 4.9299087E-05 6 9.0765715E+04 -2.3689184E-03 7.6936875E-04 -3.0971659E-04 9.8772053E-05 7 3.3915080E+04 -4.5126467E-03 1.4707648E-03 -5.9268334E-04 1.8952683E-04 8 1.3483458E+04 -8.1912129E-03 2.6866881E-03 -1.0828647E-03 3.4525834E-04 9 5.6509495E+03 -1.4090590E-02 4.6955174E-03 -1.8979812E-03 6.0752592E-04 10 2.4777024E+03 -2.2593610E-02 7.7702970E-03 -3.1511969E-03 1.0050612E-03 11 1.1292051E+03 -3.2484978E-02 1.1950043E-02 -4.8958903E-03 1.5717858E-03 12 5.3186656E+02 -3.8872592E-02 1.6283172E-02 -6.7824993E-03 2.1694172E-03 13 2.5743889E+02 -3.3428339E-02 1.7906117E-02 -7.7476433E-03 2.5154722E-03 14 1.2664961E+02 -1.5860161E-02 1.1237064E-02 -5.1205377E-03 1.6459231E-03 15 6.0579904E+01 -2.4325455E-03 -5.5506575E-03 2.9900069E-03 -9.5908737E-04 16 3.0999831E+01 3.9938977E-05 -1.8093065E-02 1.2651910E-02 -4.4890605E-03 17 1.5835831E+01 -3.8951064E-05 -1.1294216E-02 1.1204520E-02 -4.0382272E-03 18 7.7511456E+00 1.3753619E-05 -1.7072132E-03 -2.1759618E-03 8.4661987E-04 19 3.8619659E+00 -4.3892352E-06 -1.5720496E-05 -8.9124491E-03 4.8340756E-03 20 1.8926343E+00 1.4904067E-06 -1.5585685E-05 -3.7211794E-03 3.4711510E-03 21 6.8824157E-01 -3.5591725E-07 2.4276961E-06 -1.5081165E-04 -2.0011504E-03 22 3.1946292E-01 1.2073393E-07 -6.3520541E-07 1.3776806E-05 -2.4328113E-03 23 1.3613094E-01 -2.1002910E-08 1.3997205E-07 -2.6782511E-06 -5.3362170E-04 2p- 3p- 4p- 1 1.7925264E+05 -2.9851756E-05 1.2209098E-05 -3.3396137E-06 2 2.7304476E+04 -1.4538542E-04 5.9446638E-05 -1.6163005E-05 3 6.5494601E+03 -5.3885043E-04 2.2108642E-04 -6.0542263E-05 4 2.0444751E+03 -1.6523912E-03 6.7976365E-04 -1.8492848E-04 5 7.5363249E+02 -4.2841540E-03 1.7826779E-03 -4.8921324E-04 6 3.0997967E+02 -9.3506656E-03 3.9691741E-03 -1.0838711E-03 7 1.3769241E+02 -1.6356410E-02 7.2348099E-03 -2.0042718E-03 8 6.4421866E+01 -2.0966625E-02 9.7607618E-03 -2.6927441E-03 9 3.1257854E+01 -1.6780204E-02 8.1152921E-03 -2.3028869E-03 10 1.5444650E+01 -6.1966417E-03 -4.2040362E-04 3.8100518E-04 11 7.4305654E+00 -6.6027800E-04 -8.5678797E-03 2.8814641E-03 12 3.5504135E+00 4.4246326E-06 -7.7222364E-03 3.1454042E-03 13 1.6878330E+00 9.8715496E-06 -2.1823804E-03 2.8963381E-04 14 6.8673328E-01 9.6383778E-06 -1.0029098E-04 -2.7365436E-03 15 2.7753230E-01 3.0703600E-06 6.9583514E-07 -2.3020495E-03 16 1.0567103E-01 3.6689803E-06 -6.9270563E-07 -5.7484527E-04 2p+ 3p+ 4p+ 1 1.7925264E+05 -1.1910860E-05 4.8793262E-06 -1.3290187E-06 2 2.7304476E+04 -8.7931479E-05 3.5939585E-05 -9.6798035E-06 3 6.5494601E+03 -4.0517792E-04 1.6621117E-04 -4.5189229E-05 4 2.0444751E+03 -1.3904486E-03 5.7158090E-04 -1.5423647E-04 5 7.5363249E+02 -3.8409835E-03 1.5970606E-03 -4.3481509E-04 6 3.0997967E+02 -8.7264986E-03 3.6998955E-03 -1.0024478E-03 7 1.3769241E+02 -1.5732644E-02 6.9478988E-03 -1.9086727E-03 8 6.4421866E+01 -2.0735654E-02 9.6392196E-03 -2.6392947E-03 9 3.1257854E+01 -1.7147329E-02 8.3585307E-03 -2.3514421E-03 10 1.5444650E+01 -6.6526194E-03 1.2360342E-04 1.9973173E-04 11 7.4305654E+00 -7.9636892E-04 -8.2229700E-03 2.7392820E-03 12 3.5504135E+00 -2.0073771E-05 -7.8237875E-03 3.1323298E-03 13 1.6878330E+00 -5.1803784E-06 -2.3484676E-03 4.5375921E-04 14 6.8673328E-01 4.8844916E-07 -1.1881619E-04 -2.6095729E-03 15 2.7753230E-01 -1.0827939E-07 1.7179239E-06 -2.3172083E-03 16 1.0567103E-01 2.0445683E-08 -5.6335903E-07 -6.3447192E-04 3d- 1 7.6127106E+02 -1.3167123E-04 2 2.2212762E+02 -6.7436801E-04 3 8.4693043E+01 -2.1920697E-03 4 3.6447426E+01 -4.9698286E-03 5 1.6813164E+01 -8.1035217E-03 6 7.9983312E+00 -8.9557090E-03 7 3.8035249E+00 -6.6761043E-03 8 1.7811348E+00 -2.8828519E-03 9 7.8454355E-01 -4.9046557E-04 10 2.9635475E-01 -1.6932731E-05 3d+ 1 7.6127106E+02 -1.2259318E-04 2 2.2212762E+02 -6.4740008E-04 3 8.4693043E+01 -2.1386161E-03 4 3.6447426E+01 -4.8935949E-03 5 1.6813164E+01 -8.0250250E-03 6 7.9983312E+00 -8.9188361E-03 7 3.8035249E+00 -6.7015395E-03 8 1.7811348E+00 -2.9283165E-03 9 7.8454355E-01 -5.0667183E-04 10 2.9635475E-01 -1.8159463E-05 Spin-free Dirac-Hartree-Fock basis sets ======================================= ** Ga 69 ** Large component functions ------------------------- 1s 2s 3s 4s 1 5.5544596E+07 6.0670347E-06 -1.9237240E-06 7.3641521E-07 -1.7275981E-07 2 9.5380591E+06 2.1480178E-05 -6.8202194E-06 2.6107788E-06 -6.1232794E-07 3 2.1961790E+06 6.7460650E-05 -2.1466796E-05 8.2221583E-06 -1.9292884E-06 4 5.9735617E+05 2.0332387E-04 -6.4833189E-05 2.4827437E-05 -5.8221524E-06 5 1.8436640E+05 6.0386446E-04 -1.9313288E-04 7.4034142E-05 -1.7378013E-05 6 6.2803925E+04 1.7600251E-03 -5.6412143E-04 2.1611398E-04 -5.0667278E-05 7 2.3179670E+04 4.9779782E-03 -1.6035125E-03 6.1538586E-04 -1.4451971E-04 8 9.1401978E+03 1.3498304E-02 -4.3771724E-03 1.6788479E-03 -3.9351627E-04 9 3.8091647E+03 3.4544105E-02 -1.1402830E-02 4.3909786E-03 -1.0320839E-03 10 1.6633144E+03 8.1457449E-02 -2.7796254E-02 1.0725876E-02 -2.5148969E-03 11 7.5562476E+02 1.6899785E-01 -6.2116905E-02 2.4262060E-02 -5.7171453E-03 12 3.5500932E+02 2.8376505E-01 -1.2007232E-01 4.7615276E-02 -1.1193751E-02 13 1.7149054E+02 3.2760702E-01 -1.8193372E-01 7.5305428E-02 -1.7918144E-02 14 8.4089208E+01 1.9643382E-01 -1.3921777E-01 6.0223479E-02 -1.4212878E-02 15 3.9143004E+01 3.4571560E-02 1.7728699E-01 -9.0072748E-02 2.1546767E-02 16 1.9820691E+01 -1.6207916E-03 5.5032907E-01 -3.8248356E-01 9.8427229E-02 17 9.9997297E+00 1.2414513E-03 3.9191349E-01 -3.7755259E-01 9.8512004E-02 18 4.6490484E+00 -5.7656372E-04 6.0587552E-02 2.5959867E-01 -7.9080115E-02 19 2.2413958E+00 2.3038475E-04 -3.5410542E-04 6.9999153E-01 -2.6158895E-01 20 1.0334967E+00 -9.6283850E-05 1.4227862E-03 3.3799394E-01 -2.4497587E-01 21 2.7064410E-01 3.2601674E-05 -2.4235147E-04 1.3632249E-02 3.4857059E-01 22 1.2283076E-01 -2.1625476E-05 1.6158325E-04 -4.5633463E-03 6.0350361E-01 23 5.2347117E-02 6.4481570E-06 -4.9051763E-05 1.1272505E-03 2.3318343E-01 2p 3p 4p 1 9.0880882E+04 4.0495348E-05 -1.5401116E-05 2.5149067E-06 2 1.4430993E+04 2.1738263E-04 -8.2730330E-05 1.3462977E-05 3 3.6565047E+03 1.2054936E-03 -4.6053335E-04 7.5411247E-05 4 1.1929100E+03 5.8764829E-03 -2.2520134E-03 3.6631883E-04 5 4.5360538E+02 2.3612128E-02 -9.1633641E-03 1.5036361E-03 6 1.9070787E+02 7.6596864E-02 -3.0371257E-02 4.9544521E-03 7 8.6021948E+01 1.9084964E-01 -7.8900365E-02 1.3047511E-02 8 4.0618427E+01 3.3717608E-01 -1.4651880E-01 2.4055616E-02 9 1.9804154E+01 3.5989576E-01 -1.6123446E-01 2.7222392E-02 10 9.7766629E+00 1.7043365E-01 3.9007086E-02 -1.0651907E-02 11 4.6647558E+00 2.3512012E-02 3.8461135E-01 -7.2898375E-02 12 2.1628449E+00 1.3506664E-03 4.8424145E-01 -1.0588001E-01 13 9.6215673E-01 3.7153175E-04 2.2149097E-01 -3.6798172E-02 14 3.0698678E-01 2.1057026E-05 1.5846110E-02 2.4554190E-01 15 1.1175528E-01 -4.0832817E-06 -1.8457332E-03 5.5003661E-01 16 3.9987190E-02 3.5628127E-07 6.5406126E-04 3.5722362E-01 3d 1 3.9252321E+02 8.0019296E-04 2 1.1565476E+02 7.0278392E-03 3 4.4024768E+01 3.3785948E-02 4 1.8702109E+01 1.0693636E-01 5 8.4709415E+00 2.2954510E-01 6 3.8982686E+00 3.2856905E-01 7 1.7603209E+00 3.3339046E-01 8 7.6690854E-01 2.2735107E-01 9 3.1403079E-01 7.5307444E-02 10 1.0890896E-01 4.5763921E-03 Pseudo-large component functions -------------------------------- 1s 2s 3s 4s 1 5.5544596E+07 4.3353442E-07 -1.3733059E-07 5.2575892E-08 -1.2337568E-08 2 9.5380591E+06 3.9549536E-06 -1.2522871E-06 4.7911688E-07 -1.1233483E-07 3 2.1961790E+06 2.1688853E-05 -6.8717736E-06 2.6311249E-06 -6.1751222E-07 4 5.9735617E+05 9.8085482E-05 -3.1064017E-05 1.1883569E-05 -2.7857163E-06 5 1.8436640E+05 3.8209459E-04 -1.2116700E-04 4.6405611E-05 -1.0893662E-05 6 6.2803925E+04 1.3301207E-03 -4.2198692E-04 1.6143861E-04 -3.7835771E-05 7 2.3179670E+04 4.2088429E-03 -1.3409191E-03 5.1396133E-04 -1.2069536E-04 8 9.1401978E+03 1.2245393E-02 -3.9254276E-03 1.5033546E-03 -3.5228010E-04 9 3.8091647E+03 3.2739941E-02 -1.0684972E-02 4.1090360E-03 -9.6570526E-04 10 1.6633144E+03 7.9323283E-02 -2.6771579E-02 1.0316432E-02 -2.4183506E-03 11 7.5562476E+02 1.6729562E-01 -6.0859238E-02 2.3742289E-02 -5.5939444E-03 12 3.5500932E+02 2.8366986E-01 -1.1888553E-01 4.7092963E-02 -1.1069169E-02 13 1.7149054E+02 3.2934178E-01 -1.8131367E-01 7.4983021E-02 -1.7839520E-02 14 8.4089208E+01 1.9803784E-01 -1.3951685E-01 6.0345848E-02 -1.4242124E-02 15 3.9143004E+01 3.4892171E-02 1.7665471E-01 -8.9587297E-02 2.1423913E-02 16 1.9820691E+01 -1.6402323E-03 5.5050668E-01 -3.8216271E-01 9.8331754E-02 17 9.9997297E+00 1.2522752E-03 3.9230986E-01 -3.7763476E-01 9.8532762E-02 18 4.6490484E+00 -5.8148131E-04 6.0671129E-02 2.5948449E-01 -7.9031038E-02 19 2.2413958E+00 2.3238248E-04 -3.6489133E-04 7.0005794E-01 -2.6157681E-01 20 1.0334967E+00 -9.6946911E-05 1.4289423E-03 3.3803647E-01 -2.4497892E-01 21 2.7064410E-01 3.2735759E-05 -2.4598062E-04 1.3638261E-02 3.4856265E-01 22 1.2283076E-01 -2.1644248E-05 1.6513211E-04 -4.5679866E-03 6.0351103E-01 23 5.2347117E-02 6.4128080E-06 -5.0774105E-05 1.1293622E-03 2.3318328E-01 2p 3p 4p 1 9.0880882E+04 8.0565485E-06 -3.0693054E-06 5.0306746E-07 2 1.4430993E+04 1.2194905E-04 -4.6390333E-05 7.5351744E-06 3 3.6565047E+03 9.8103976E-04 -3.7462937E-04 6.1384852E-05 4 1.1929100E+03 5.4235248E-03 -2.0766311E-03 3.3766772E-04 5 4.5360538E+02 2.2828196E-02 -8.8522520E-03 1.4526430E-03 6 1.9070787E+02 7.5479584E-02 -2.9905367E-02 4.8778096E-03 7 8.6021948E+01 1.8964196E-01 -7.8355589E-02 1.2957061E-02 8 4.0618427E+01 3.3628737E-01 -1.4607035E-01 2.3980616E-02 9 1.9804154E+01 3.5948573E-01 -1.6104420E-01 2.7191037E-02 10 9.7766629E+00 1.7011239E-01 3.8991440E-02 -1.0643107E-02 11 4.6647558E+00 2.3096708E-02 3.8461336E-01 -7.2891325E-02 12 2.1628449E+00 1.0093923E-03 4.8429441E-01 -1.0588193E-01 13 9.6215673E-01 2.8173857E-06 2.2154462E-01 -3.6809120E-02 14 3.0698678E-01 -3.3081425E-04 1.5878266E-02 2.4552813E-01 15 1.1175528E-01 -1.6295111E-04 -1.8317811E-03 5.5003141E-01 16 3.9987190E-02 -2.8588858E-04 6.7916159E-04 3.5721562E-01 3d 1 3.9252321E+02 7.6632670E-04 2 1.1565476E+02 6.9407931E-03 3 4.4024768E+01 3.3619836E-02 4 1.8702109E+01 1.0673280E-01 5 8.4709415E+00 2.2936388E-01 6 3.8982686E+00 3.2846237E-01 7 1.7603209E+00 3.3333330E-01 8 7.6690854E-01 2.2732670E-01 9 3.1403079E-01 7.5292261E-02 10 1.0890896E-01 4.5665321E-03 Foldy-Wouthuysen functions -------------------------- 1s 2s 3s 4s 1 5.5544596E+07 1.7714436E-05 -5.6741511E-06 2.1751382E-06 -5.1113797E-07 2 9.5380591E+06 5.4745895E-05 -1.7482505E-05 6.6832759E-06 -1.5655035E-06 3 2.1961790E+06 1.4159662E-04 -4.5354015E-05 1.7415146E-05 -4.0944067E-06 4 5.9735617E+05 3.4468671E-04 -1.0971685E-04 4.1977097E-05 -9.8252745E-06 5 1.8436640E+05 8.3974447E-04 -2.6782215E-04 1.0297004E-04 -2.4208773E-05 6 6.2803925E+04 2.1157319E-03 -6.7155294E-04 2.5710217E-04 -6.0169969E-05 7 2.3179670E+04 5.5077571E-03 -1.7610435E-03 6.7690338E-04 -1.5911955E-04 8 9.1401978E+03 1.4344143E-02 -4.6173734E-03 1.7699047E-03 -4.1453463E-04 9 3.8091647E+03 3.5958002E-02 -1.1826633E-02 4.5562195E-03 -1.0711215E-03 10 1.6633144E+03 8.3597635E-02 -2.8467936E-02 1.0981292E-02 -2.5738715E-03 11 7.5562476E+02 1.7158964E-01 -6.3071259E-02 2.4640126E-02 -5.8071891E-03 12 3.5500932E+02 2.8582317E-01 -1.2110209E-01 4.8042807E-02 -1.1293892E-02 13 1.7149054E+02 3.2803548E-01 -1.8268950E-01 7.5648730E-02 -1.8001927E-02 14 8.4089208E+01 1.9575388E-01 -1.3909699E-01 6.0216659E-02 -1.4210714E-02 15 3.9143004E+01 3.4235864E-02 1.7797132E-01 -9.0373584E-02 2.1616896E-02 16 1.9820691E+01 -1.6982544E-03 5.5076996E-01 -3.8287654E-01 9.8533126E-02 17 9.9997297E+00 1.2374839E-03 3.9176984E-01 -3.7752410E-01 9.8506474E-02 18 4.6490484E+00 -5.8424537E-04 6.0524295E-02 2.5976714E-01 -7.9124986E-02 19 2.2413958E+00 2.3080055E-04 -3.6970881E-04 7.0003118E-01 -2.6161162E-01 20 1.0334967E+00 -9.7814439E-05 1.4245752E-03 3.3797065E-01 -2.4497097E-01 21 2.7064410E-01 3.2545080E-05 -2.4359578E-04 1.3630092E-02 3.4857875E-01 22 1.2283076E-01 -2.1827373E-05 1.6234709E-04 -4.5661240E-03 6.0350435E-01 23 5.2347117E-02 6.4570040E-06 -4.9473846E-05 1.1282396E-03 2.3318234E-01 2p 3p 4p 1 9.0880882E+04 4.3470611E-05 -1.6508176E-05 2.7067612E-06 2 1.4430993E+04 2.2557434E-04 -8.5523219E-05 1.3871891E-05 3 3.6565047E+03 1.2311852E-03 -4.6991652E-04 7.7047792E-05 4 1.1929100E+03 5.9648020E-03 -2.2837038E-03 3.7123527E-04 5 4.5360538E+02 2.3839945E-02 -9.2499600E-03 1.5181733E-03 6 1.9070787E+02 7.7023194E-02 -3.0537830E-02 4.9810938E-03 7 8.6021948E+01 1.9140310E-01 -7.9136712E-02 1.3087390E-02 8 4.0618427E+01 3.3760406E-01 -1.4672516E-01 2.4089203E-02 9 1.9804154E+01 3.5999333E-01 -1.6131076E-01 2.7237048E-02 10 9.7766629E+00 1.7036220E-01 3.9102678E-02 -1.0670628E-02 11 4.6647558E+00 2.3490861E-02 3.8469840E-01 -7.2913855E-02 12 2.1628449E+00 1.3475460E-03 4.8425652E-01 -1.0588615E-01 13 9.6215673E-01 3.7162496E-04 2.2148180E-01 -3.6795683E-02 14 3.0698678E-01 2.0874972E-05 1.5844725E-02 2.4554553E-01 15 1.1175528E-01 -4.0009594E-06 -1.8461146E-03 5.5003829E-01 16 3.9987190E-02 3.2686682E-07 6.5417567E-04 3.5722332E-01 3d 1 3.9252321E+02 8.0728150E-04 2 1.1565476E+02 7.0550028E-03 3 4.4024768E+01 3.3847850E-02 4 1.8702109E+01 1.0702616E-01 5 8.4709415E+00 2.2962809E-01 6 3.8982686E+00 3.2861146E-01 7 1.7603209E+00 3.3340422E-01 8 7.6690854E-01 2.2735215E-01 9 3.1403079E-01 7.5306667E-02 10 1.0890896E-01 4.5762816E-03 ** Ge 74 ** Large component functions ------------------------- 1s 2s 3s 4s 1 5.7534345E+07 6.4414383E-06 -2.0524923E-06 7.9391141E-07 -2.0518345E-07 2 1.0202308E+07 2.2350234E-05 -7.1317697E-06 2.7586092E-06 -7.1276426E-07 3 2.3981900E+06 6.8640395E-05 -2.1950200E-05 8.4950384E-06 -2.1959966E-06 4 6.6184573E+05 2.0196513E-04 -6.4729572E-05 2.5048160E-05 -6.4709361E-06 5 2.0635683E+05 5.8760461E-04 -1.8889256E-04 7.3164633E-05 -1.8920568E-05 6 7.0730554E+04 1.6863255E-03 -5.4341394E-04 2.1038164E-04 -5.4336020E-05 7 2.6188179E+04 4.7222250E-03 -1.5289594E-03 5.9289115E-04 -1.5340208E-04 8 1.0338260E+04 1.2732765E-02 -4.1502503E-03 1.6086669E-03 -4.1538017E-04 9 4.3098437E+03 3.2500651E-02 -1.0771018E-02 4.1902900E-03 -1.0851406E-03 10 1.8824648E+03 7.6723243E-02 -2.6247245E-02 1.0233058E-02 -2.6430640E-03 11 8.5528842E+02 1.6049339E-01 -5.8872966E-02 2.3215112E-02 -6.0272033E-03 12 4.0155733E+02 2.7501712E-01 -1.1534714E-01 4.6161346E-02 -1.1953904E-02 13 1.9359889E+02 3.3041327E-01 -1.7953727E-01 7.4831566E-02 -1.9616513E-02 14 9.4675833E+01 2.1150456E-01 -1.5100057E-01 6.5903258E-02 -1.7151030E-02 15 4.4329897E+01 4.1491366E-02 1.4373020E-01 -7.3221618E-02 1.9199647E-02 16 2.2448099E+01 -1.6232733E-03 5.3827156E-01 -3.6827398E-01 1.0443866E-01 17 1.1310402E+01 1.4353423E-03 4.2198395E-01 -4.0741620E-01 1.1770446E-01 18 5.3065231E+00 -6.7779036E-04 7.3501187E-02 2.0647149E-01 -6.9286660E-02 19 2.5759075E+00 2.8594620E-04 -3.2965927E-04 7.0712427E-01 -2.9191646E-01 20 1.2009639E+00 -1.2341965E-04 1.6669842E-03 3.7357061E-01 -2.9082965E-01 21 3.4441322E-01 4.4884644E-05 -3.3153156E-04 1.7692767E-02 3.5481917E-01 22 1.5954447E-01 -2.8289847E-05 2.0185626E-04 -5.1171787E-03 6.2175650E-01 23 6.7970230E-02 8.0846485E-06 -5.9866590E-05 1.2322067E-03 2.3405235E-01 2p 3p 4p 1 1.0777385E+05 3.9247596E-05 -1.5153026E-05 2.9662851E-06 2 1.6920598E+04 2.0280861E-04 -7.8351819E-05 1.5278760E-05 3 4.2298166E+03 1.1028188E-03 -4.2773847E-04 8.4008240E-05 4 1.3659872E+03 5.3762332E-03 -2.0910409E-03 4.0745917E-04 5 5.1582709E+02 2.1786803E-02 -8.5791871E-03 1.6888450E-03 6 2.1583340E+02 7.1615718E-02 -2.8781766E-02 5.6245913E-03 7 9.7050736E+01 1.8184635E-01 -7.6179170E-02 1.5120240E-02 8 4.5759935E+01 3.2945609E-01 -1.4495992E-01 2.8515538E-02 9 2.2303338E+01 3.6531348E-01 -1.6720490E-01 3.3984170E-02 10 1.1028862E+01 1.8415367E-01 2.1391585E-02 -9.3855463E-03 11 5.2753715E+00 2.7965424E-02 3.7272170E-01 -8.5329409E-02 12 2.4647876E+00 1.3543565E-03 4.9238631E-01 -1.3235097E-01 13 1.1148465E+00 4.3974852E-04 2.3151675E-01 -4.4636884E-02 14 3.7593700E-01 -7.4755857E-06 1.7498815E-02 2.9422661E-01 15 1.4282372E-01 5.4296844E-06 -1.7564962E-03 5.5306972E-01 16 5.2372580E-02 -3.7415067E-06 7.0094313E-04 3.0781870E-01 3d 1 4.4512234E+02 7.5726853E-04 2 1.3097121E+02 6.6921463E-03 3 4.9896871E+01 3.2736530E-02 4 2.1254699E+01 1.0493865E-01 5 9.6624416E+00 2.2971431E-01 6 4.4731561E+00 3.3281618E-01 7 2.0377902E+00 3.4112440E-01 8 8.9490325E-01 2.1525479E-01 9 3.9044540E-01 6.0716862E-02 10 1.3836763E-01 5.1358162E-03 Pseudo-large component functions -------------------------------- 1s 2s 3s 4s 1 5.7534345E+07 4.3399878E-07 -1.3814695E-07 5.3439649E-08 -1.3815708E-08 2 1.0202308E+07 3.8995610E-06 -1.2408898E-06 4.7972860E-07 -1.2390687E-07 3 2.3981900E+06 2.0947720E-05 -6.6691403E-06 2.5801129E-06 -6.6713045E-07 4 6.6184573E+05 9.3273342E-05 -2.9687732E-05 1.1476206E-05 -2.9635295E-06 5 2.0635683E+05 3.5956606E-04 -1.1457041E-04 4.4334921E-05 -1.1466293E-05 6 7.0730554E+04 1.2447539E-03 -3.9686635E-04 1.5342388E-04 -3.9609986E-05 7 2.6188179E+04 3.9306591E-03 -1.2579910E-03 4.8715888E-04 -1.2604001E-04 8 1.0338260E+04 1.1437383E-02 -3.6828655E-03 1.4252567E-03 -3.6790176E-04 9 4.3098437E+03 3.0620160E-02 -1.0025438E-02 3.8945934E-03 -1.0084413E-03 10 1.8824648E+03 7.4461065E-02 -2.5175191E-02 9.8007106E-03 -2.5307484E-03 11 8.5528842E+02 1.5860583E-01 -5.7539091E-02 2.2659520E-02 -5.8821104E-03 12 4.0155733E+02 2.7474609E-01 -1.1405109E-01 4.5588241E-02 -1.1803315E-02 13 1.9359889E+02 3.3216772E-01 -1.7880598E-01 7.4454644E-02 -1.9515318E-02 14 9.4675833E+01 2.1331944E-01 -1.5125865E-01 6.5998979E-02 -1.7175959E-02 15 4.4329897E+01 4.1902205E-02 1.4303259E-01 -7.2708275E-02 1.9056885E-02 16 2.2448099E+01 -1.6438549E-03 5.3839215E-01 -3.6788906E-01 1.0431374E-01 17 1.1310402E+01 1.4484532E-03 4.2243577E-01 -4.0748479E-01 1.1772125E-01 18 5.3065231E+00 -6.8382073E-04 7.3606032E-02 2.0633236E-01 -6.9223963E-02 19 2.5759075E+00 2.8843386E-04 -3.3996286E-04 7.0718950E-01 -2.9189627E-01 20 1.2009639E+00 -1.2425041E-04 1.6732764E-03 3.7362411E-01 -2.9083376E-01 21 3.4441322E-01 4.5035019E-05 -3.3517902E-04 1.7700323E-02 3.5480874E-01 22 1.5954447E-01 -2.8271421E-05 2.0518999E-04 -5.1223240E-03 6.2176638E-01 23 6.7970230E-02 8.0153526E-06 -6.1401180E-05 1.2344136E-03 2.3405244E-01 2p 3p 4p 1 1.0777385E+05 6.9702688E-06 -2.6963962E-06 5.3026258E-07 2 1.6920598E+04 1.0668414E-04 -4.1197109E-05 8.0140972E-06 3 4.2298166E+03 8.7416463E-04 -3.3892775E-04 6.6624953E-05 4 1.3659872E+03 4.9107072E-03 -1.9082009E-03 3.7165532E-04 5 5.1582709E+02 2.0971565E-02 -8.2512856E-03 1.6244067E-03 6 2.1583340E+02 7.0435379E-02 -2.8283745E-02 5.5263608E-03 7 9.7050736E+01 1.8054162E-01 -7.5584174E-02 1.5001706E-02 8 4.5759935E+01 3.2846872E-01 -1.4445685E-01 2.8414558E-02 9 2.2303338E+01 3.6485131E-01 -1.6697932E-01 3.3939242E-02 10 1.1028862E+01 1.8381458E-01 2.1378095E-02 -9.3743729E-03 11 5.2753715E+00 2.7521808E-02 3.7271737E-01 -8.5317903E-02 12 2.4647876E+00 9.8457941E-04 4.9244287E-01 -1.3235191E-01 13 1.1148465E+00 5.1960683E-05 2.3157625E-01 -4.4651878E-02 14 3.7593700E-01 -3.8016522E-04 1.7532901E-02 2.9420794E-01 15 1.4282372E-01 -1.6451337E-04 -1.7416823E-03 5.5306351E-01 16 5.2372580E-02 -3.2518829E-04 7.2887986E-04 3.0780728E-01 3d 1 4.4512234E+02 7.2136528E-04 2 1.3097121E+02 6.5983043E-03 3 4.9896871E+01 3.2553762E-02 4 2.1254699E+01 1.0470983E-01 5 9.6624416E+00 2.2950635E-01 6 4.4731561E+00 3.3269221E-01 7 2.0377902E+00 3.4105873E-01 8 8.9490325E-01 2.1522821E-01 9 3.9044540E-01 6.0699537E-02 10 1.3836763E-01 5.1231400E-03 Foldy-Wouthuysen functions -------------------------- 1s 2s 3s 4s 1 5.7534345E+07 1.8830714E-05 -6.0623151E-06 2.3477092E-06 -6.0774497E-07 2 1.0202308E+07 5.7360832E-05 -1.8417160E-05 7.1163874E-06 -1.8365597E-06 3 2.3981900E+06 1.4630285E-04 -4.7114941E-05 1.8273278E-05 -4.7327465E-06 4 6.6184573E+05 3.5031803E-04 -1.1218978E-04 4.3386310E-05 -1.1188451E-05 5 2.0635683E+05 8.3740622E-04 -2.6869777E-04 1.0435189E-04 -2.7028333E-05 6 7.0730554E+04 2.0667021E-03 -6.6007826E-04 2.5544801E-04 -6.5861705E-05 7 2.6188179E+04 5.2877083E-03 -1.6998410E-03 6.6013018E-04 -1.7095973E-04 8 1.0338260E+04 1.3618495E-02 -4.4059781E-03 1.7069691E-03 -4.4042076E-04 9 4.3098437E+03 3.3957731E-02 -1.1210625E-02 4.3631400E-03 -1.1300969E-03 10 1.8824648E+03 7.8932462E-02 -2.6942174E-02 1.0500681E-02 -2.7111704E-03 11 8.5528842E+02 1.6322739E-01 -5.9870496E-02 2.3613725E-02 -6.1318081E-03 12 4.0155733E+02 2.7730120E-01 -1.1645509E-01 4.6624034E-02 -1.2073231E-02 13 1.9359889E+02 3.3102812E-01 -1.8038872E-01 7.5216968E-02 -1.9720018E-02 14 9.4675833E+01 2.1080835E-01 -1.5095275E-01 6.5933094E-02 -1.7158254E-02 15 4.4329897E+01 4.1085544E-02 1.4444434E-01 -7.3529868E-02 1.9278198E-02 16 2.2448099E+01 -1.7121586E-03 5.3880422E-01 -3.6871780E-01 1.0456992E-01 17 1.1310402E+01 1.4291269E-03 4.2184664E-01 -4.0741920E-01 1.1770818E-01 18 5.3065231E+00 -6.8618986E-04 7.3421676E-02 2.0666100E-01 -6.9341346E-02 19 2.5759075E+00 2.8603212E-04 -3.4743273E-04 7.0717941E-01 -2.9194887E-01 20 1.2009639E+00 -1.2511120E-04 1.6687599E-03 3.7354401E-01 -2.9082427E-01 21 3.4441322E-01 4.4785602E-05 -3.3304645E-04 1.7689264E-02 3.5483081E-01 22 1.5954447E-01 -2.8511903E-05 2.0271195E-04 -5.1202632E-03 6.2175733E-01 23 6.7970230E-02 8.0845924E-06 -6.0364817E-05 1.2333304E-03 2.3405090E-01 2p 3p 4p 1 1.0777385E+05 4.2191394E-05 -1.6265389E-05 3.1992442E-06 2 1.6920598E+04 2.1143463E-04 -8.1356704E-05 1.5801890E-05 3 4.2298166E+03 1.1290648E-03 -4.3749383E-04 8.6065563E-05 4 1.3659872E+03 5.4646889E-03 -2.1232045E-03 4.1338863E-04 5 5.1582709E+02 2.2018595E-02 -8.6685160E-03 1.7069065E-03 6 2.1583340E+02 7.2058715E-02 -2.8956856E-02 5.6580205E-03 7 9.7050736E+01 1.8243930E-01 -7.6435158E-02 1.5172206E-02 8 4.5759935E+01 3.2993471E-01 -1.4519168E-01 2.8560590E-02 9 2.2303338E+01 3.6544050E-01 -1.6730065E-01 3.4006323E-02 10 1.1028862E+01 1.8407754E-01 2.1490774E-02 -9.4094143E-03 11 5.2753715E+00 2.7939358E-02 3.7282223E-01 -8.5350663E-02 12 2.4647876E+00 1.3504895E-03 4.9240626E-01 -1.3236078E-01 13 1.1148465E+00 4.3987030E-04 2.3150596E-01 -4.4632930E-02 14 3.7593700E-01 -7.7124112E-06 1.7496956E-02 2.9423219E-01 15 1.4282372E-01 5.5367896E-06 -1.7569657E-03 5.5307154E-01 16 5.2372580E-02 -3.7804094E-06 7.0107921E-04 3.0781825E-01 3d 1 4.4512234E+02 7.6471131E-04 2 1.3097121E+02 6.7207786E-03 3 4.9896871E+01 3.2804190E-02 4 2.1254699E+01 1.0503865E-01 5 9.6624416E+00 2.2981024E-01 6 4.4731561E+00 3.3286617E-01 7 2.0377902E+00 3.4114115E-01 8 8.9490325E-01 2.1525505E-01 9 3.9044540E-01 6.0715855E-02 10 1.3836763E-01 5.1356987E-03 ** As 75 ** Large component functions ------------------------- 1s 2s 3s 4s 1 5.8403775E+07 7.0750112E-06 -2.2651618E-06 8.8535763E-07 -2.4584453E-07 2 1.0474164E+07 2.4274358E-05 -7.7831778E-06 3.0422877E-06 -8.4453028E-07 3 2.4802174E+06 7.3807964E-05 -2.3718384E-05 9.2755263E-06 -2.5762293E-06 4 6.8657028E+05 2.1522116E-04 -6.9325355E-05 2.7110890E-05 -7.5247000E-06 5 2.1433523E+05 6.2052407E-04 -2.0050958E-04 7.8477877E-05 -2.1806004E-05 6 7.3544220E+04 1.7652666E-03 -5.7191377E-04 2.2378418E-04 -6.2094189E-05 7 2.7272740E+04 4.9019306E-03 -1.5959673E-03 6.2535976E-04 -1.7386393E-04 8 1.0789239E+04 1.3118239E-02 -4.3006567E-03 1.6850063E-03 -4.6741647E-04 9 4.5069588E+03 3.3288032E-02 -1.1099182E-02 4.3633537E-03 -1.2143036E-03 10 1.9716363E+03 7.8182880E-02 -2.6923841E-02 1.0613069E-02 -2.9448011E-03 11 8.9709662E+02 1.6255959E-01 -6.0081053E-02 2.3946158E-02 -6.6825673E-03 12 4.2202566E+02 2.7618162E-01 -1.1687131E-01 4.7324522E-02 -1.3165777E-02 13 2.0406867E+02 3.2822650E-01 -1.8003445E-01 7.5894345E-02 -2.1402116E-02 14 1.0020079E+02 2.0799108E-01 -1.4856094E-01 6.5710862E-02 -1.8354070E-02 15 4.7224932E+01 4.0732773E-02 1.4672041E-01 -7.6281941E-02 2.1473727E-02 16 2.4044053E+01 -1.5211573E-03 5.3494021E-01 -3.7114793E-01 1.1371048E-01 17 1.2199385E+01 1.3991355E-03 4.1987919E-01 -4.1018266E-01 1.2750373E-01 18 5.8185590E+00 -6.7365132E-04 7.6291234E-02 1.9333437E-01 -6.8742152E-02 19 2.8505414E+00 2.8719241E-04 1.7136098E-04 7.0788986E-01 -3.2109793E-01 20 1.3530898E+00 -1.2924412E-04 1.6297646E-03 3.8490726E-01 -3.2055308E-01 21 4.2241284E-01 4.8180620E-05 -3.3900651E-04 2.0088656E-02 3.6605677E-01 22 1.9598662E-01 -2.8298322E-05 1.8235873E-04 -4.7498414E-03 6.3927121E-01 23 8.3521716E-02 7.9016826E-06 -5.4960276E-05 1.1673370E-03 2.2953535E-01 2p 3p 4p 1 1.2592168E+05 3.8519337E-05 -1.5094191E-05 3.3344283E-06 2 1.9577052E+04 1.9248572E-04 -7.5478673E-05 1.6613488E-05 3 4.8333640E+03 1.0263655E-03 -4.0405773E-04 8.9558990E-05 4 1.5457342E+03 4.9974680E-03 -1.9726442E-03 4.3384805E-04 5 5.7976247E+02 2.0395070E-02 -8.1482589E-03 1.8104105E-03 6 2.4144407E+02 6.7791971E-02 -2.7622961E-02 6.0934279E-03 7 1.0821868E+02 1.7485483E-01 -7.4238915E-02 1.6635409E-02 8 5.0937251E+01 3.2330704E-01 -1.4414887E-01 3.2032299E-02 9 2.4807381E+01 3.6914903E-01 -1.7207930E-01 3.9512810E-02 10 1.2276132E+01 1.9485759E-01 8.2699914E-03 -7.6053087E-03 11 5.8854456E+00 3.1713768E-02 3.6453912E-01 -9.5281802E-02 12 2.7695453E+00 1.3634411E-03 4.9840157E-01 -1.5401413E-01 13 1.2723437E+00 4.9395317E-04 2.3705898E-01 -5.0521482E-02 14 4.5303324E-01 -3.5185268E-05 1.8815009E-02 3.2477392E-01 15 1.7601866E-01 1.3486301E-05 -1.3880323E-03 5.5224365E-01 16 6.5296822E-02 -7.7927746E-06 6.9321102E-04 2.8162010E-01 3d 1 5.2494623E+02 6.5219901E-04 2 1.5413915E+02 5.8461267E-03 3 5.8789601E+01 2.9282877E-02 4 2.5145033E+01 9.6473682E-02 5 1.1496579E+01 2.1843604E-01 6 5.3798453E+00 3.2968506E-01 7 2.4928970E+00 3.4429928E-01 8 1.1267305E+00 2.2453052E-01 9 4.7884426E-01 6.3560525E-02 10 1.7397397E-01 3.4798355E-03 Pseudo-large component functions -------------------------------- 1s 2s 3s 4s 1 5.8403775E+07 4.5834796E-07 -1.4659121E-07 5.7297680E-08 -1.5916086E-08 2 1.0474164E+07 4.0866436E-06 -1.3066106E-06 5.1047202E-07 -1.4164859E-07 3 2.4802174E+06 2.1803861E-05 -6.9747547E-06 2.7264386E-06 -7.5746550E-07 4 6.8657028E+05 9.6855801E-05 -3.0975259E-05 1.2100807E-05 -3.3570489E-06 5 2.1433523E+05 3.7261591E-04 -1.1929714E-04 4.6643266E-05 -1.2961986E-05 6 7.3544220E+04 1.2864836E-03 -4.1215645E-04 1.6103078E-04 -4.4662270E-05 7 2.7272740E+04 4.0468394E-03 -1.3015369E-03 5.0924600E-04 -1.4157639E-04 8 1.0789239E+04 1.1724765E-02 -3.7945570E-03 1.4842411E-03 -4.1157378E-04 9 4.5069588E+03 3.1273488E-02 -1.0294132E-02 4.0405545E-03 -1.1243231E-03 10 1.9716363E+03 7.5773270E-02 -2.5769678E-02 1.0142247E-02 -2.8133527E-03 11 8.9709662E+02 1.6057384E-01 -5.8651469E-02 2.3343544E-02 -6.5133764E-03 12 4.2202566E+02 2.7593700E-01 -1.1549317E-01 4.6706816E-02 -1.2991233E-02 13 2.0406867E+02 3.3010876E-01 -1.7927072E-01 7.5494247E-02 -2.1286439E-02 14 1.0020079E+02 2.0990022E-01 -1.4884930E-01 6.5821420E-02 -1.8385128E-02 15 4.7224932E+01 4.1164058E-02 1.4597590E-01 -7.5721749E-02 2.1305681E-02 16 2.4044053E+01 -1.5420383E-03 5.3507211E-01 -3.7073311E-01 1.1356448E-01 17 1.2199385E+01 1.4129076E-03 4.2036084E-01 -4.1025464E-01 1.2752232E-01 18 5.8185590E+00 -6.8014913E-04 7.6408200E-02 1.9317864E-01 -6.8667214E-02 19 2.8505414E+00 2.8994488E-04 1.6054838E-04 7.0795629E-01 -3.2106922E-01 20 1.3530898E+00 -1.3022145E-04 1.6368827E-03 3.8497027E-01 -3.2055932E-01 21 4.2241284E-01 4.8401280E-05 -3.4316682E-04 2.0097051E-02 3.6604453E-01 22 1.9598662E-01 -2.8319247E-05 1.8594724E-04 -4.7547808E-03 6.3928297E-01 23 8.3521716E-02 7.8480090E-06 -5.6576074E-05 1.1693766E-03 2.2953596E-01 2p 3p 4p 1 1.2592168E+05 6.1631018E-06 -2.4201466E-06 5.3717826E-07 2 1.9577052E+04 9.5097333E-05 -3.7274706E-05 8.1830907E-06 3 4.8333640E+03 7.9220840E-04 -3.1177178E-04 6.9172494E-05 4 1.5457342E+03 4.5168585E-03 -1.7811702E-03 3.9152961E-04 5 5.7976247E+02 1.9544816E-02 -7.8015957E-03 1.7335149E-03 6 2.4144407E+02 6.6544704E-02 -2.7090154E-02 5.9747810E-03 7 1.0821868E+02 1.7345079E-01 -7.3591091E-02 1.6489647E-02 8 5.0937251E+01 3.2222066E-01 -1.4358924E-01 3.1905320E-02 9 2.4807381E+01 3.6863402E-01 -1.7181832E-01 3.9453858E-02 10 1.2276132E+01 1.9449843E-01 8.2584349E-03 -7.5919240E-03 11 5.8854456E+00 3.1242008E-02 3.6452823E-01 -9.5265024E-02 12 2.7695453E+00 9.6408455E-04 4.9846219E-01 -1.5401371E-01 13 1.2723437E+00 8.9355257E-05 2.3712428E-01 -5.0540616E-02 14 4.5303324E-01 -4.2835703E-04 1.8850925E-02 3.2475062E-01 15 1.7601866E-01 -1.7487532E-04 -1.3717040E-03 5.5223608E-01 16 6.5296822E-02 -3.6275117E-04 7.2374910E-04 2.8160525E-01 3d 1 5.2494623E+02 6.1634454E-04 2 1.5413915E+02 5.7500144E-03 3 5.8789601E+01 2.9089567E-02 4 2.5145033E+01 9.6221938E-02 5 1.1496579E+01 2.1819734E-01 6 5.3798453E+00 3.2953696E-01 7 2.4928970E+00 3.4422154E-01 8 1.1267305E+00 2.2449838E-01 9 4.7884426E-01 6.3539150E-02 10 1.7397397E-01 3.4645355E-03 Foldy-Wouthuysen functions -------------------------- 1s 2s 3s 4s 1 5.8403775E+07 2.0636448E-05 -6.6761142E-06 2.6122336E-06 -7.2666935E-07 2 1.0474164E+07 6.2408592E-05 -2.0144076E-05 7.8667916E-06 -2.1807990E-06 3 2.4802174E+06 1.5834774E-04 -5.1254952E-05 2.0082981E-05 -5.5901184E-06 4 6.8657028E+05 3.7743720E-04 -1.2158031E-04 4.7522066E-05 -1.3163313E-05 5 2.1433523E+05 8.9560819E-04 -2.8901876E-04 1.1339811E-04 -3.1567844E-05 6 7.3544220E+04 2.1871249E-03 -7.0283259E-04 2.7493797E-04 -7.6140184E-05 7 2.7272740E+04 5.5284759E-03 -1.7875796E-03 7.0144024E-04 -1.9523598E-04 8 1.0789239E+04 1.4087632E-02 -4.5847470E-03 1.7955580E-03 -4.9763796E-04 9 4.5069588E+03 3.4859379E-02 -1.1577962E-02 4.5534365E-03 -1.2675391E-03 10 1.9716363E+03 8.0543811E-02 -2.7674130E-02 1.0905590E-02 -3.0245825E-03 11 8.9709662E+02 1.6546037E-01 -6.1149588E-02 2.4377652E-02 -6.8045859E-03 12 4.2202566E+02 2.7857962E-01 -1.1805047E-01 4.7823283E-02 -1.3303623E-02 13 2.0406867E+02 3.2885203E-01 -1.8093017E-01 7.6305195E-02 -2.1521329E-02 14 1.0020079E+02 2.0725289E-01 -1.4849930E-01 6.5739555E-02 -1.8361107E-02 15 4.7224932E+01 4.0305469E-02 1.4748540E-01 -7.6619580E-02 2.1565825E-02 16 2.4044053E+01 -1.6160380E-03 5.3550781E-01 -3.7162612E-01 1.1386383E-01 17 1.2199385E+01 1.3923326E-03 4.1973414E-01 -4.1019030E-01 1.2750903E-01 18 5.8185590E+00 -6.8286087E-04 7.6204235E-02 1.9354083E-01 -6.8805213E-02 19 2.8505414E+00 2.8730225E-04 1.5150108E-04 7.0795590E-01 -3.2114021E-01 20 1.3530898E+00 -1.3111833E-04 1.6315070E-03 3.8487740E-01 -3.2054660E-01 21 4.2241284E-01 4.8073801E-05 -3.4073890E-04 2.0083831E-02 3.6607215E-01 22 1.9598662E-01 -2.8560843E-05 1.8325734E-04 -4.7530837E-03 6.3927214E-01 23 8.3521716E-02 7.8994570E-06 -5.5510744E-05 1.1685038E-03 2.2953354E-01 2p 3p 4p 1 1.2592168E+05 4.1437510E-05 -1.6212086E-05 3.5983567E-06 2 1.9577052E+04 2.0157619E-04 -7.8714654E-05 1.7254336E-05 3 4.8333640E+03 1.0535384E-03 -4.1432440E-04 9.1995973E-05 4 1.5457342E+03 5.0870598E-03 -2.0056954E-03 4.4072159E-04 5 5.7976247E+02 2.0632427E-02 -8.2409779E-03 1.8315690E-03 6 2.4144407E+02 6.8253535E-02 -2.7807680E-02 6.1332294E-03 7 1.0821868E+02 1.7548815E-01 -7.4515453E-02 1.6698764E-02 8 5.0937251E+01 3.2383588E-01 -1.4440699E-01 3.2089045E-02 9 2.4807381E+01 3.6930466E-01 -1.7219408E-01 3.9542596E-02 10 1.2276132E+01 1.9477723E-01 8.3732822E-03 -7.6336607E-03 11 5.8854456E+00 3.1682838E-02 3.6465340E-01 -9.5309280E-02 12 2.7695453E+00 1.3587929E-03 4.9842640E-01 -1.5402780E-01 13 1.2723437E+00 4.9410970E-04 2.3704641E-01 -5.0515913E-02 14 4.5303324E-01 -3.5483102E-05 1.8812634E-02 3.2478156E-01 15 1.7601866E-01 1.3616942E-05 -1.3885727E-03 5.5224560E-01 16 6.5296822E-02 -7.8408792E-06 6.9335792E-04 2.8161952E-01 3d 1 5.2494623E+02 6.5940259E-04 2 1.5413915E+02 5.8745954E-03 3 5.8789601E+01 2.9353073E-02 4 2.5145033E+01 9.6582219E-02 5 1.1496579E+01 2.1854631E-01 6 5.3798453E+00 3.2974743E-01 7 2.4928970E+00 3.4432053E-01 8 1.1267305E+00 2.2453119E-01 9 4.7884426E-01 6.3559079E-02 10 1.7397397E-01 3.4796896E-03 ** Se 80 ** Large component functions ------------------------- 1s 2s 3s 4s 1 5.9125740E+07 7.6673383E-06 -2.4661963E-06 9.7385983E-07 -2.8605827E-07 2 1.0855201E+07 2.5902334E-05 -8.3441087E-06 3.2952227E-06 -9.6762648E-07 3 2.6107772E+06 7.7515001E-05 -2.5027019E-05 9.8880848E-06 -2.9052195E-06 4 7.3009695E+05 2.2234831E-04 -7.1968464E-05 2.8436375E-05 -8.3488506E-06 5 2.2951281E+05 6.3143519E-04 -2.0504176E-04 8.1079125E-05 -2.3832437E-05 6 7.9124116E+04 1.7735352E-03 -5.7755686E-04 2.2835219E-04 -6.7023898E-05 7 2.9432815E+04 4.8783040E-03 -1.5964747E-03 6.3201316E-04 -1.8588787E-04 8 1.1665436E+04 1.2969947E-02 -4.2745123E-03 1.6923576E-03 -4.9658186E-04 9 4.8783098E+03 3.2775450E-02 -1.0982070E-02 4.3616971E-03 -1.2841839E-03 10 2.1355830E+03 7.6825699E-02 -2.6576223E-02 1.0586182E-02 -3.1070315E-03 11 9.7218495E+02 1.5985666E-01 -5.9257511E-02 2.3856458E-02 -7.0439787E-03 12 4.5753209E+02 2.7288251E-01 -1.1554690E-01 4.7271678E-02 -1.3911179E-02 13 2.2131362E+02 3.2817982E-01 -1.7914848E-01 7.6225714E-02 -2.2750001E-02 14 1.0874109E+02 2.1279682E-01 -1.5219533E-01 6.8032358E-02 -2.0104583E-02 15 5.1537357E+01 4.3626033E-02 1.3401723E-01 -7.0548066E-02 2.0946424E-02 16 2.6292549E+01 -1.4040455E-03 5.2746775E-01 -3.6662659E-01 1.1912536E-01 17 1.3373447E+01 1.4525931E-03 4.3114676E-01 -4.2362237E-01 1.3970101E-01 18 6.4431638E+00 -7.1076447E-04 8.3728634E-02 1.6639764E-01 -6.1844658E-02 19 3.1761713E+00 3.0985236E-04 5.2042006E-04 7.1126649E-01 -3.4574148E-01 20 1.5255917E+00 -1.4367600E-04 1.6998343E-03 4.0248208E-01 -3.5070905E-01 21 5.0637302E-01 5.5017392E-05 -3.8168934E-04 2.3163895E-02 3.7085493E-01 22 2.3539068E-01 -3.0519183E-05 1.8343730E-04 -4.5558585E-03 6.5530747E-01 23 1.0027532E-01 8.3697007E-06 -5.6593818E-05 1.1654890E-03 2.2956712E-01 2p 3p 4p 1 1.4423269E+05 3.8420716E-05 -1.5272888E-05 3.6865497E-06 2 2.2242850E+04 1.8669734E-04 -7.4272603E-05 1.7869283E-05 3 5.4316981E+03 9.7739000E-04 -3.9034587E-04 9.4529301E-05 4 1.7216733E+03 4.7482101E-03 -1.9014771E-03 4.5712183E-04 5 6.4170133E+02 1.9480881E-02 -7.8938145E-03 1.9164011E-03 6 2.6605374E+02 6.5312551E-02 -2.6983333E-02 6.5073861E-03 7 1.1887592E+02 1.7041787E-01 -7.3340451E-02 1.7961063E-02 8 5.5847189E+01 3.1958225E-01 -1.4447806E-01 3.5129557E-02 9 2.7170507E+01 3.7158998E-01 -1.7597858E-01 4.4170624E-02 10 1.3446626E+01 2.0141803E-01 8.3471709E-04 -6.5234756E-03 11 6.4592306E+00 3.4091457E-02 3.6192366E-01 -1.0462567E-01 12 3.0588574E+00 1.3633757E-03 5.0251235E-01 -1.7283811E-01 13 1.4250047E+00 5.1718988E-04 2.3642861E-01 -5.2133513E-02 14 5.3224716E-01 -5.6326042E-05 1.9312952E-02 3.4916994E-01 15 2.1001666E-01 1.6761813E-05 -8.8076932E-04 5.4954463E-01 16 7.8596584E-02 -1.0645280E-05 6.6463953E-04 2.6289851E-01 3d 1 5.9946625E+02 5.9557357E-04 2 1.7567203E+02 5.3795261E-03 3 6.7017922E+01 2.7414861E-02 4 2.8737710E+01 9.1928153E-02 5 1.3186291E+01 2.1293076E-01 6 6.2110113E+00 3.2901075E-01 7 2.9074578E+00 3.4861227E-01 8 1.3326997E+00 2.2491109E-01 9 5.7457699E-01 6.1307895E-02 10 2.1255318E-01 3.4244189E-03 Pseudo-large component functions -------------------------------- 1s 2s 3s 4s 1 5.9125740E+07 4.7586936E-07 -1.5289437E-07 6.0375104E-08 -1.7741423E-08 2 1.0855201E+07 4.1913362E-06 -1.3463054E-06 5.3141701E-07 -1.5598018E-07 3 2.6107772E+06 2.2020973E-05 -7.0765512E-06 2.7946049E-06 -8.2133462E-07 4 7.3009695E+05 9.6801295E-05 -3.1102211E-05 1.2276225E-05 -3.6024426E-06 5 2.2951281E+05 3.6952764E-04 -1.1885122E-04 4.6944784E-05 -1.3800922E-05 6 7.9124116E+04 1.2690349E-03 -4.0846928E-04 1.6124675E-04 -4.7304939E-05 7 2.9432815E+04 3.9782387E-03 -1.2852794E-03 5.0802269E-04 -1.4941431E-04 8 1.1665436E+04 1.1502822E-02 -3.7397554E-03 1.4780294E-03 -4.3351606E-04 9 4.8783098E+03 3.0650573E-02 -1.0130983E-02 4.0169364E-03 -1.1825109E-03 10 2.1355830E+03 7.4271895E-02 -2.5353698E-02 1.0082356E-02 -2.9582111E-03 11 9.7218495E+02 1.5772338E-01 -5.7737374E-02 2.3209327E-02 -6.8517210E-03 12 4.5753209E+02 2.7256081E-01 -1.1406855E-01 4.6602877E-02 -1.3711185E-02 13 2.2131362E+02 3.3013642E-01 -1.7830984E-01 7.5784118E-02 -2.2614847E-02 14 1.0874109E+02 2.1486271E-01 -1.5247709E-01 6.8136119E-02 -2.0135250E-02 15 5.1537357E+01 4.4117927E-02 1.3321557E-01 -6.9948347E-02 2.0755971E-02 16 2.6292549E+01 -1.4247935E-03 5.2757395E-01 -3.6616047E-01 1.1895186E-01 17 1.3373447E+01 1.4677612E-03 4.3167192E-01 -4.2368782E-01 1.3971672E-01 18 6.4431638E+00 -7.1804409E-04 8.3864094E-02 1.6621931E-01 -6.1755632E-02 19 3.1761713E+00 3.1298757E-04 5.1006606E-04 7.1133224E-01 -3.4570219E-01 20 1.5255917E+00 -1.4481925E-04 1.7072394E-03 4.0255672E-01 -3.5071761E-01 21 5.0637302E-01 5.5286549E-05 -3.8594950E-04 2.3173404E-02 3.7084060E-01 22 2.3539068E-01 -3.0541576E-05 1.8690499E-04 -4.5606868E-03 6.5532128E-01 23 1.0027532E-01 8.3081643E-06 -5.8116020E-05 1.1674135E-03 2.2956829E-01 2p 3p 4p 1 1.4423269E+05 5.6135700E-06 -2.2363321E-06 5.4233604E-07 2 2.2242850E+04 8.7064053E-05 -3.4624486E-05 8.3082585E-06 3 5.4316981E+03 7.3551195E-04 -2.9365509E-04 7.1187830E-05 4 1.7216733E+03 4.2482396E-03 -1.6994872E-03 4.0833286E-04 5 6.4170133E+02 1.8589131E-02 -7.5252691E-03 1.8270551E-03 6 2.6605374E+02 6.3991458E-02 -2.6411691E-02 6.3682217E-03 7 1.1887592E+02 1.6891141E-01 -7.2636560E-02 1.7787864E-02 8 5.5847189E+01 3.1839971E-01 -1.4386115E-01 3.4976332E-02 9 2.7170507E+01 3.7102550E-01 -1.7568492E-01 4.4097950E-02 10 1.3446626E+01 2.0103634E-01 8.2337092E-04 -6.5074084E-03 11 6.4592306E+00 3.3590928E-02 3.6190664E-01 -1.0460299E-01 12 3.0588574E+00 9.3419343E-04 5.0257794E-01 -1.7283628E-01 13 1.4250047E+00 9.7065020E-05 2.3649942E-01 -5.2157147E-02 14 5.3224716E-01 -4.7069053E-04 1.9350548E-02 3.4914221E-01 15 2.1001666E-01 -1.9066537E-04 -8.6283426E-04 5.4953556E-01 16 7.8596584E-02 -3.9924201E-04 6.9768489E-04 2.6288015E-01 3d 1 5.9946625E+02 5.5873890E-04 2 1.7567203E+02 5.2790305E-03 3 6.7017922E+01 2.7208206E-02 4 2.8737710E+01 9.1651777E-02 5 1.3186291E+01 2.1266148E-01 6 6.2110113E+00 3.2883954E-01 7 2.9074578E+00 3.4852307E-01 8 1.3326997E+00 2.2487465E-01 9 5.7457699E-01 6.1283127E-02 10 2.1255318E-01 3.4059535E-03 Foldy-Wouthuysen functions -------------------------- 1s 2s 3s 4s 1 5.9125740E+07 2.2338010E-05 -7.2610837E-06 2.8701308E-06 -8.4463389E-07 2 1.0855201E+07 6.6780994E-05 -2.1665234E-05 8.5495018E-06 -2.5069154E-06 3 2.6107772E+06 1.6773062E-04 -5.4563521E-05 2.1595443E-05 -6.3595226E-06 4 7.3009695E+05 3.9558419E-04 -1.2814023E-04 5.0611443E-05 -1.4828325E-05 5 2.2951281E+05 9.2676294E-04 -3.0074539E-04 1.1919466E-04 -3.5106396E-05 6 7.9124116E+04 2.2293907E-03 -7.2065982E-04 2.8489169E-04 -8.3449454E-05 7 2.9432815E+04 5.5554416E-03 -1.8061149E-03 7.1599868E-04 -2.1084746E-04 8 1.1665436E+04 1.4005690E-02 -4.5824709E-03 1.8136531E-03 -5.3165916E-04 9 4.8783098E+03 3.4431497E-02 -1.1490877E-02 4.5656199E-03 -1.3446587E-03 10 2.1355830E+03 7.9303002E-02 -2.7368611E-02 1.0898804E-02 -3.1971330E-03 11 9.7218495E+02 1.6291742E-01 -6.0386048E-02 2.4316645E-02 -7.1818278E-03 12 4.5753209E+02 2.7545560E-01 -1.1680383E-01 4.7808147E-02 -1.4067815E-02 13 2.2131362E+02 3.2890877E-01 -1.8011678E-01 7.6672719E-02 -2.2887438E-02 14 1.0874109E+02 2.1203245E-01 -1.5216540E-01 6.8080297E-02 -2.0117584E-02 15 5.1537357E+01 4.3150360E-02 1.3482337E-01 -7.0904847E-02 2.1048852E-02 16 2.6292549E+01 -1.5084400E-03 5.2810098E-01 -3.6715041E-01 1.1930342E-01 17 1.3373447E+01 1.4439918E-03 4.3100328E-01 -4.2365027E-01 1.3971376E-01 18 6.4431638E+00 -7.2068946E-04 8.3628768E-02 1.6662416E-01 -6.1916844E-02 19 3.1761713E+00 3.0972478E-04 4.9821204E-04 7.1134745E-01 -3.4579562E-01 20 1.5255917E+00 -1.4570035E-04 1.7014401E-03 4.0244873E-01 -3.5070172E-01 21 5.0637302E-01 5.4869187E-05 -3.8364167E-04 2.3157453E-02 3.7087454E-01 22 2.3539068E-01 -3.0804315E-05 1.8437015E-04 -4.5592584E-03 6.5530853E-01 23 1.0027532E-01 8.3593262E-06 -5.7199851E-05 1.1667049E-03 2.2956492E-01 2p 3p 4p 1 1.4423269E+05 4.1338023E-05 -1.6404368E-05 3.9776549E-06 2 2.2242850E+04 1.9633246E-04 -7.7774333E-05 1.8634538E-05 3 5.4316981E+03 1.0059816E-03 -4.0131739E-04 9.7360540E-05 4 1.7216733E+03 4.8404138E-03 -1.9360075E-03 4.6498408E-04 5 6.4170133E+02 1.9726534E-02 -7.9910592E-03 1.9406242E-03 6 2.6605374E+02 6.5796380E-02 -2.7179522E-02 6.5536311E-03 7 1.1887592E+02 1.7109358E-01 -7.3639087E-02 1.8035768E-02 8 5.5847189E+01 3.2015957E-01 -1.4476305E-01 3.5198259E-02 9 2.7170507E+01 3.7177014E-01 -1.7611038E-01 4.4207803E-02 10 1.3446626E+01 2.0133307E-01 9.4403271E-04 -6.5564169E-03 11 6.4592306E+00 3.4056298E-02 3.6205140E-01 -1.0465966E-01 12 3.0588574E+00 1.3579843E-03 5.0254136E-01 -1.7285573E-01 13 1.4250047E+00 5.1739721E-04 2.3641402E-01 -5.2125943E-02 14 5.3224716E-01 -5.6691475E-05 1.9310144E-02 3.4917969E-01 15 2.1001666E-01 1.6915917E-05 -8.8138567E-04 5.4954666E-01 16 7.8596584E-02 -1.0702025E-05 6.6479330E-04 2.6289779E-01 3d 1 5.9946625E+02 6.0285039E-04 2 1.7567203E+02 5.4086068E-03 3 6.7017922E+01 2.7488964E-02 4 2.8737710E+01 9.2046055E-02 5 1.3186291E+01 2.1305535E-01 6 6.2110113E+00 3.2908445E-01 7 2.9074578E+00 3.4863799E-01 8 1.3326997E+00 2.2491156E-01 9 5.7457699E-01 6.1306069E-02 10 2.1255318E-01 3.4242448E-03 ** Br 79 ** Large component functions ------------------------- 1s 2s 3s 4s 1 6.1553220E+07 8.1705095E-06 -2.6398785E-06 1.0528319E-06 -3.2368328E-07 2 1.1481237E+07 2.7251034E-05 -8.8184340E-06 3.5173286E-06 -1.0810220E-06 3 2.7902238E+06 8.0462177E-05 -2.6096947E-05 1.0413566E-05 -3.2023769E-06 4 7.8530008E+05 2.2756309E-04 -7.4001648E-05 2.9532949E-05 -9.0752591E-06 5 2.4785146E+05 6.3781218E-04 -2.0810174E-04 8.3110520E-05 -2.5569865E-05 6 8.5647268E+04 1.7716895E-03 -5.7984062E-04 2.3156991E-04 -7.1138634E-05 7 3.1900634E+04 4.8326478E-03 -1.5894604E-03 6.3552669E-04 -1.9565176E-04 8 1.2651980E+04 1.2772042E-02 -4.2308016E-03 1.6920554E-03 -5.1964599E-04 9 5.2930290E+03 3.2150420E-02 -1.0823513E-02 4.3415346E-03 -1.3380010E-03 10 2.3178315E+03 7.5237021E-02 -2.6136288E-02 1.0516379E-02 -3.2304460E-03 11 1.0553234E+03 1.5679237E-01 -5.8266634E-02 2.3686130E-02 -7.3210983E-03 12 4.9661929E+02 2.6930676E-01 -1.1401350E-01 4.7103691E-02 -1.4508423E-02 13 2.4014856E+02 3.2830630E-01 -1.7818706E-01 7.6490997E-02 -2.3902639E-02 14 1.1799128E+02 2.1815318E-01 -1.5602388E-01 7.0430772E-02 -2.1791853E-02 15 5.6174570E+01 4.6845545E-02 1.2119684E-01 -6.4587807E-02 2.0005251E-02 16 2.8692198E+01 -1.2675025E-03 5.1992021E-01 -3.6202628E-01 1.2337929E-01 17 1.4620179E+01 1.5123213E-03 4.4209920E-01 -4.3649613E-01 1.5108552E-01 18 7.1037123E+00 -7.5179486E-04 9.1262841E-02 1.4125757E-01 -5.4079339E-02 19 3.5194104E+00 3.3464556E-04 9.2482626E-04 7.1456681E-01 -3.6793278E-01 20 1.7075542E+00 -1.5907643E-04 1.7544497E-03 4.1791817E-01 -3.7756399E-01 21 5.9527383E-01 6.2239815E-05 -4.2215765E-04 2.6179010E-02 3.7525855E-01 22 2.7675176E-01 -3.2781235E-05 1.8114916E-04 -4.2793504E-03 6.6937343E-01 23 1.1787834E-01 8.8788690E-06 -5.7963821E-05 1.1650196E-03 2.2976829E-01 2p 3p 4p 1 1.6203213E+05 3.8908450E-05 -1.5679973E-05 4.0534217E-06 2 2.4820723E+04 1.8479889E-04 -7.4539665E-05 1.9214461E-05 3 6.0038608E+03 9.5160646E-04 -3.8530103E-04 9.9911130E-05 4 1.8878646E+03 4.6095624E-03 -1.8717867E-03 4.8217699E-04 5 6.9961239E+02 1.8983286E-02 -7.7979623E-03 2.0272380E-03 6 2.8887439E+02 6.4041684E-02 -2.6822895E-02 6.9328491E-03 7 1.2868836E+02 1.6839159E-01 -7.3455268E-02 1.9267936E-02 8 6.0336419E+01 3.1838152E-01 -1.4600537E-01 3.8084722E-02 9 2.9318436E+01 3.7307450E-01 -1.7915739E-01 4.8154525E-02 10 1.4502365E+01 2.0390645E-01 -1.0266365E-03 -6.6668754E-03 11 6.9750964E+00 3.4879225E-02 3.6555576E-01 -1.1461820E-01 12 3.3203602E+00 1.3329776E-03 5.0508277E-01 -1.8966445E-01 13 1.5652232E+00 5.0571605E-04 2.2919217E-01 -4.8190213E-02 14 6.1087026E-01 -6.9494522E-05 1.8757332E-02 3.7122563E-01 15 2.4406179E-01 1.5182332E-05 -2.5383866E-04 5.4500595E-01 16 9.2099855E-02 -1.2281374E-05 6.0805083E-04 2.4682950E-01 3d 1 6.7860074E+02 5.4943282E-04 2 1.9844238E+02 4.9936896E-03 3 7.5694167E+01 2.5834600E-02 4 3.2524209E+01 8.8018838E-02 5 1.4967721E+01 2.0798245E-01 6 7.0886617E+00 3.2813889E-01 7 3.3468976E+00 3.5233223E-01 8 1.5522401E+00 2.2556558E-01 9 6.7730130E-01 5.9845293E-02 10 2.5382911E-01 3.4214351E-03 Pseudo-large component functions -------------------------------- 1s 2s 3s 4s 1 6.1553220E+07 4.8129327E-07 -1.5532894E-07 6.1946249E-08 -1.9052877E-08 2 1.1481237E+07 4.2044059E-06 -1.3566090E-06 5.4083908E-07 -1.6614571E-07 3 2.7902238E+06 2.1863080E-05 -7.0572252E-06 2.8146535E-06 -8.6584535E-07 4 7.8530008E+05 9.5479561E-05 -3.0816757E-05 1.2285380E-05 -3.7731567E-06 5 2.4785146E+05 3.6285396E-04 -1.1722562E-04 4.6761919E-05 -1.4389055E-05 6 8.5647268E+04 1.2426392E-03 -4.0179001E-04 1.6020166E-04 -4.9188472E-05 7 3.1900634E+04 3.8888935E-03 -1.2619348E-03 5.0373158E-04 -1.5507185E-04 8 1.2651980E+04 1.1232508E-02 -3.6679204E-03 1.4642074E-03 -4.4947107E-04 9 5.2930290E+03 2.9915600E-02 -9.9269782E-03 3.9747816E-03 -1.2247842E-03 10 2.3178315E+03 7.2535774E-02 -2.4845483E-02 9.9792023E-03 -3.0643496E-03 11 1.0553234E+03 1.5450048E-01 -5.6654038E-02 2.2993203E-02 -7.1055757E-03 12 4.9661929E+02 2.6889061E-01 -1.1242928E-01 4.6380829E-02 -1.4282101E-02 13 2.4014856E+02 3.3032978E-01 -1.7726513E-01 7.6003497E-02 -2.3746406E-02 14 1.1799128E+02 2.2038723E-01 -1.5629347E-01 7.0524273E-02 -2.1820517E-02 15 5.6174570E+01 4.7406767E-02 1.2033586E-01 -6.3947923E-02 1.9792463E-02 16 2.8692198E+01 -1.2877164E-03 5.1999558E-01 -3.6150422E-01 1.2317609E-01 17 1.4620179E+01 1.5290573E-03 4.4266938E-01 -4.3655293E-01 1.5109676E-01 18 7.1037123E+00 -7.5996421E-04 9.1418646E-02 1.4105489E-01 -5.3975245E-02 19 3.5194104E+00 3.3822236E-04 9.1524236E-04 7.1463126E-01 -3.6788135E-01 20 1.7075542E+00 -1.6041111E-04 1.7620233E-03 4.1800546E-01 -3.7757536E-01 21 5.9527383E-01 6.2566147E-05 -4.2644003E-04 2.6189639E-02 3.7524212E-01 22 2.7675176E-01 -3.2806323E-05 1.8444827E-04 -4.2839705E-03 6.6938932E-01 23 1.1787834E-01 8.8091580E-06 -5.9381627E-05 1.1668057E-03 2.2977011E-01 2p 3p 4p 1 1.6203213E+05 5.2629245E-06 -2.1255767E-06 5.5191261E-07 2 2.4820723E+04 8.1852432E-05 -3.3008110E-05 8.4869221E-06 3 6.0038608E+03 6.9954447E-04 -2.8315762E-04 7.3500302E-05 4 1.8878646E+03 4.0853786E-03 -1.6571300E-03 4.2663599E-04 5 6.9961239E+02 1.8042465E-02 -7.4039080E-03 1.9249021E-03 6 2.8887439E+02 6.2638355E-02 -2.6207641E-02 6.7723389E-03 7 1.2868836E+02 1.6677872E-01 -7.2691546E-02 1.9066503E-02 8 6.0336419E+01 3.1710666E-01 -1.4533090E-01 3.7904952E-02 9 2.9318436E+01 3.7246612E-01 -1.7883529E-01 4.8069102E-02 10 1.4502365E+01 2.0349960E-01 -1.0405143E-03 -6.6471205E-03 11 6.9750964E+00 3.4348783E-02 3.6553340E-01 -1.1458904E-01 12 3.3203602E+00 8.7334961E-04 5.0515487E-01 -1.8966160E-01 13 1.5652232E+00 7.1983616E-05 2.2926779E-01 -4.8218843E-02 14 6.1087026E-01 -5.0499699E-04 1.8796299E-02 3.7119374E-01 15 2.4406179E-01 -2.1071990E-04 -2.3430969E-04 5.4499530E-01 16 9.2099855E-02 -4.3487541E-04 6.4352940E-04 2.4680751E-01 3d 1 6.7860074E+02 5.1153749E-04 2 1.9844238E+02 4.8886667E-03 3 7.5694167E+01 2.5614408E-02 4 3.2524209E+01 8.7717249E-02 5 1.4967721E+01 2.0768146E-01 6 7.0886617E+00 3.2794320E-01 7 3.3468976E+00 3.5223096E-01 8 1.5522401E+00 2.2552463E-01 9 6.7730130E-01 5.9816939E-02 10 2.5382911E-01 3.3995585E-03 Foldy-Wouthuysen functions -------------------------- 1s 2s 3s 4s 1 6.1553220E+07 2.3812581E-05 -7.7763925E-06 3.1042311E-06 -9.5618229E-07 2 1.1481237E+07 7.0571325E-05 -2.3008068E-05 9.1713307E-06 -2.8145992E-06 3 2.7902238E+06 1.7586249E-04 -5.7486522E-05 2.2975150E-05 -7.0820889E-06 4 7.8530008E+05 4.1120147E-04 -1.3392142E-04 5.3430294E-05 -1.6383730E-05 5 2.4785146E+05 9.5286834E-04 -3.1089853E-04 1.2442774E-04 -3.8362370E-05 6 8.5647268E+04 2.2615539E-03 -7.3528200E-04 2.9363901E-04 -9.0017972E-05 7 3.1900634E+04 5.5611614E-03 -1.8176585E-03 7.2775526E-04 -2.2433808E-04 8 1.2651980E+04 1.3875017E-02 -4.5633270E-03 1.8245398E-03 -5.5975301E-04 9 5.2930290E+03 3.3890361E-02 -1.1362545E-02 4.5595940E-03 -1.4057449E-03 10 2.3178315E+03 7.7828373E-02 -2.6970149E-02 1.0849119E-02 -3.3307352E-03 11 1.0553234E+03 1.6001492E-01 -5.9455189E-02 2.4175359E-02 -7.4746529E-03 12 4.9661929E+02 2.7206769E-01 -1.1535115E-01 4.7679431E-02 -1.4684187E-02 13 2.4014856E+02 3.2915529E-01 -1.7923431E-01 7.6977296E-02 -2.4059287E-02 14 1.1799128E+02 2.1736689E-01 -1.5603237E-01 7.0501396E-02 -2.1812402E-02 15 5.6174570E+01 4.6316701E-02 1.2204344E-01 -6.4962909E-02 2.0117407E-02 16 2.8692198E+01 -1.3825485E-03 5.2062383E-01 -3.6259867E-01 1.2358318E-01 17 1.4620179E+01 1.5016334E-03 4.4195945E-01 -4.3654726E-01 1.5110754E-01 18 7.1037123E+00 -7.6242015E-04 9.1149121E-02 1.4150504E-01 -5.4160818E-02 19 3.5194104E+00 3.3421262E-04 9.0007510E-04 7.1466409E-01 -3.6800026E-01 20 1.7075542E+00 -1.6123435E-04 1.7558383E-03 4.1788119E-01 -3.7755576E-01 21 5.9527383E-01 6.2038580E-05 -4.2431793E-04 2.6170788E-02 3.7528281E-01 22 2.7675176E-01 -3.3084628E-05 1.8210195E-04 -4.2828911E-03 6.6937462E-01 23 1.1787834E-01 8.8587296E-06 -5.8621640E-05 1.1662677E-03 2.2976570E-01 2p 3p 4p 1 1.6203213E+05 4.1854683E-05 -1.6835680E-05 4.3706204E-06 2 2.4820723E+04 1.9507831E-04 -7.8348753E-05 2.0115384E-05 3 6.0038608E+03 9.8211862E-04 -3.9718364E-04 1.0317385E-04 4 1.8878646E+03 4.7059458E-03 -1.9084340E-03 4.9114641E-04 5 6.9961239E+02 1.9240335E-02 -7.9010562E-03 2.0546895E-03 6 2.8887439E+02 6.4552235E-02 -2.7032724E-02 6.9859272E-03 7 1.2868836E+02 1.6911254E-01 -7.3777988E-02 1.9354295E-02 8 6.0336419E+01 3.1900535E-01 -1.4631764E-01 3.8165713E-02 9 2.9318436E+01 3.7327357E-01 -1.7930348E-01 4.8198471E-02 10 1.4502365E+01 2.0381587E-01 -9.0838216E-04 -6.7050071E-03 11 6.9750964E+00 3.4840810E-02 3.6569651E-01 -1.1465898E-01 12 3.3203602E+00 1.3269334E-03 5.0511468E-01 -1.8968584E-01 13 1.5652232E+00 5.0600565E-04 2.2917526E-01 -4.8180097E-02 14 6.1087026E-01 -6.9938665E-05 1.8754268E-02 3.7123745E-01 15 2.4406179E-01 1.5361057E-05 -2.5453909E-04 5.4500802E-01 16 9.2099855E-02 -1.2346083E-05 6.0820819E-04 2.4682865E-01 3d 1 6.7860074E+02 5.5681386E-04 2 1.9844238E+02 5.0234466E-03 3 7.5694167E+01 2.5912618E-02 4 3.2524209E+01 8.8146253E-02 5 1.4967721E+01 2.0812173E-01 6 7.0886617E+00 3.2822463E-01 7 3.3468976E+00 3.5236284E-01 8 1.5522401E+00 2.2556582E-01 9 6.7730130E-01 5.9843056E-02 10 2.5382911E-01 3.4212292E-03 ** Kr 84 ** Large component functions ------------------------- 1s 2s 3s 4s 1 6.1799132E+07 8.8917252E-06 -2.8856055E-06 1.1618396E-06 -3.7100567E-07 2 1.1763331E+07 2.9257672E-05 -9.5100976E-06 3.8295687E-06 -1.2224748E-06 3 2.8987898E+06 8.5222450E-05 -2.7765380E-05 1.1185377E-05 -3.5727283E-06 4 8.2336335E+05 2.3765037E-04 -7.7639614E-05 3.1282991E-05 -9.9845914E-06 5 2.6151607E+05 6.5727988E-04 -2.1546912E-04 8.6878437E-05 -2.7763072E-05 6 9.0765715E+04 1.8044719E-03 -5.9349178E-04 2.3931830E-04 -7.6360535E-05 7 3.3915080E+04 4.8746028E-03 -1.6113224E-03 6.5046695E-04 -2.0800337E-04 8 1.3483458E+04 1.2786691E-02 -4.2576050E-03 1.7193846E-03 -5.4844436E-04 9 5.6509495E+03 3.2017867E-02 -1.0833183E-02 4.3872499E-03 -1.4044884E-03 10 2.4777024E+03 7.4678184E-02 -2.6068552E-02 1.0591918E-02 -3.3793893E-03 11 1.1292051E+03 1.5540596E-01 -5.7982626E-02 2.3796469E-02 -7.6409041E-03 12 5.3186656E+02 2.6719322E-01 -1.1341212E-01 4.7314042E-02 -1.5137144E-02 13 2.5743889E+02 3.2756238E-01 -1.7758763E-01 7.6938091E-02 -2.4983381E-02 14 1.2664961E+02 2.2061010E-01 -1.5772647E-01 7.1904448E-02 -2.3111655E-02 15 6.0579904E+01 4.8829920E-02 1.1377621E-01 -6.1474851E-02 1.9734384E-02 16 3.0999831E+01 -1.1152886E-03 5.1416660E-01 -3.6015538E-01 1.2781287E-01 17 1.5835831E+01 1.5307160E-03 4.4847155E-01 -4.4547247E-01 1.6055235E-01 18 7.7511456E+00 -7.7270091E-04 9.6841302E-02 1.2392044E-01 -4.8240986E-02 19 3.8619659E+00 3.4936910E-04 1.2760852E-03 7.1758247E-01 -3.8929142E-01 20 1.8926343E+00 -1.6987959E-04 1.7845769E-03 4.2788527E-01 -3.9922385E-01 21 6.8824157E-01 6.7485249E-05 -4.5840832E-04 2.8736213E-02 3.8171421E-01 22 3.1946292E-01 -3.3757566E-05 1.7450289E-04 -3.8489222E-03 6.8107380E-01 23 1.3613094E-01 9.0772886E-06 -5.8653144E-05 1.1462731E-03 2.2884216E-01 2p 3p 4p 1 1.7925264E+05 3.9843292E-05 -1.6273151E-05 4.4180552E-06 2 2.7304476E+04 1.8571368E-04 -7.5927836E-05 2.0565150E-05 3 6.5494601E+03 9.4232215E-04 -3.8670330E-04 1.0528315E-04 4 2.0444751E+03 4.5499943E-03 -1.8730197E-03 5.0706820E-04 5 7.5363249E+02 1.8788030E-02 -7.8226060E-03 2.1353282E-03 6 3.0997967E+02 6.3668702E-02 -2.7035561E-02 7.3456702E-03 7 1.3769241E+02 1.6822069E-01 -7.4396421E-02 2.0496253E-02 8 6.4421866E+01 3.1924069E-01 -1.4857672E-01 4.0787038E-02 9 3.1257854E+01 3.7398607E-01 -1.8189913E-01 5.1320092E-02 10 1.5444650E+01 2.0319771E-01 1.7325170E-03 -8.0992413E-03 11 7.4305654E+00 3.4300526E-02 3.7497445E-01 -1.2532446E-01 12 3.5504135E+00 1.2663739E-03 5.0680008E-01 -2.0411875E-01 13 1.6878330E+00 4.6200273E-04 2.1624873E-01 -3.7729922E-02 14 6.8673328E-01 -6.5017806E-05 1.6581837E-02 3.9226927E-01 15 2.7753230E-01 2.2623743E-05 -3.3657413E-04 5.3819169E-01 16 1.0567103E-01 -7.1173533E-06 1.9057951E-04 2.3166770E-01 3d 1 7.6127106E+02 5.1285547E-04 2 2.2212762E+02 4.6842471E-03 3 8.4693043E+01 2.4547708E-02 4 3.6447426E+01 8.4819437E-02 5 1.6813164E+01 2.0387243E-01 6 7.9983312E+00 3.2745110E-01 7 3.8035249E+00 3.5553825E-01 8 1.7811348E+00 2.2591761E-01 9 7.8454355E-01 5.8515443E-02 10 2.9635475E-01 3.3864488E-03 Pseudo-large component functions -------------------------------- 1s 2s 3s 4s 1 6.1799132E+07 5.0506174E-07 -1.6371334E-07 6.5913060E-08 -2.1057253E-08 2 1.1763331E+07 4.3638637E-06 -1.4142696E-06 5.6923323E-07 -1.8162208E-07 3 2.8987898E+06 2.2378900E-05 -7.2553615E-06 2.9212705E-06 -9.3340864E-07 4 8.2336335E+05 9.6803695E-05 -3.1382529E-05 1.2631063E-05 -4.0291267E-06 5 2.6151607E+05 3.6523131E-04 -1.1851146E-04 4.7725234E-05 -1.5253727E-05 6 9.0765715E+04 1.2442177E-03 -4.0409461E-04 1.6267072E-04 -5.1874943E-05 7 3.3915080E+04 3.8774133E-03 -1.2637363E-03 5.0925245E-04 -1.6283995E-04 8 1.3483458E+04 1.1162329E-02 -3.6612231E-03 1.4756367E-03 -4.7046557E-04 9 5.6509495E+03 2.9660324E-02 -9.8840029E-03 3.9952012E-03 -1.2787677E-03 10 2.4777024E+03 7.1823883E-02 -2.4701514E-02 1.0017461E-02 -3.1948670E-03 11 1.1292051E+03 1.5296942E-01 -5.6272374E-02 2.3054474E-02 -7.4011196E-03 12 5.3186656E+02 2.6671721E-01 -1.1172524E-01 4.6536974E-02 -1.4884323E-02 13 2.5743889E+02 3.2967265E-01 -1.7659458E-01 7.6409021E-02 -2.4807124E-02 14 1.2664961E+02 2.2299680E-01 -1.5799564E-01 7.1994442E-02 -2.3140119E-02 15 6.0579904E+01 4.9450782E-02 1.1285703E-01 -6.0790282E-02 1.9497619E-02 16 3.0999831E+01 -1.1346160E-03 5.1422100E-01 -3.5958016E-01 1.2757999E-01 17 1.5835831E+01 1.5486882E-03 4.4908465E-01 -4.4552353E-01 1.6055986E-01 18 7.7511456E+00 -7.8162182E-04 9.7016286E-02 1.2369341E-01 -4.8121052E-02 19 3.8619659E+00 3.5334272E-04 1.2671538E-03 7.1764658E-01 -3.8922694E-01 20 1.8926343E+00 -1.7139800E-04 1.7923691E-03 4.2798545E-01 -3.9923878E-01 21 6.8824157E-01 6.7875312E-05 -4.6275017E-04 2.8747864E-02 3.8169582E-01 22 3.1946292E-01 -3.3793267E-05 1.7767456E-04 -3.8532124E-03 6.8109172E-01 23 1.3613094E-01 9.0054440E-06 -5.9993758E-05 1.1478919E-03 2.2884470E-01 2p 3p 4p 1 1.7925264E+05 5.0454094E-06 -2.0651816E-06 5.6291958E-07 2 2.7304476E+04 7.8552772E-05 -3.2112417E-05 8.6773750E-06 3 6.5494601E+03 6.7792378E-04 -2.7811861E-04 7.5792997E-05 4 2.0444751E+03 3.9972300E-03 -1.6436121E-03 4.4471224E-04 5 7.5363249E+02 1.7791060E-02 -7.3994083E-03 2.0198690E-03 6 3.0997967E+02 6.2174816E-02 -2.6371684E-02 7.1636373E-03 7 1.3769241E+02 1.6649678E-01 -7.3568533E-02 2.0266692E-02 8 6.4421866E+01 3.1787660E-01 -1.4784391E-01 4.0581411E-02 9 3.1257854E+01 3.7333930E-01 -1.8155275E-01 5.1223723E-02 10 1.5444650E+01 2.0276298E-01 1.7130619E-03 -8.0745205E-03 11 7.4305654E+00 3.3738700E-02 3.7494763E-01 -1.2528826E-01 12 3.5504135E+00 7.7479743E-04 5.0688070E-01 -2.0411560E-01 13 1.6878330E+00 1.6506310E-05 2.1632823E-01 -3.7763973E-02 14 6.8673328E-01 -5.2101849E-04 1.6621812E-02 3.9223372E-01 15 2.7753230E-01 -2.2039725E-04 -3.1551887E-04 5.3817945E-01 16 1.0567103E-01 -4.6421931E-04 2.2847227E-04 2.3164204E-01 3d 1 7.6127106E+02 4.7375602E-04 2 2.2212762E+02 4.5743729E-03 3 8.4693043E+01 2.4313481E-02 4 3.6447426E+01 8.4491812E-02 5 1.6813164E+01 2.0353869E-01 6 7.9983312E+00 3.2722984E-01 7 3.8035249E+00 3.5542449E-01 8 1.7811348E+00 2.2587207E-01 9 7.8454355E-01 5.8483294E-02 10 2.9635475E-01 3.3609917E-03 Foldy-Wouthuysen functions -------------------------- 1s 2s 3s 4s 1 6.1799132E+07 2.5864710E-05 -8.4850436E-06 3.4194495E-06 -1.0940547E-06 2 1.1763331E+07 7.5852737E-05 -2.4849146E-05 1.0000945E-05 -3.1876306E-06 3 2.8987898E+06 1.8732124E-04 -6.1521458E-05 2.4820888E-05 -7.9477070E-06 4 8.2336335E+05 4.3406336E-04 -1.4210722E-04 5.7243553E-05 -1.8230063E-05 5 2.6151607E+05 9.9533232E-04 -3.2646316E-04 1.3189774E-04 -4.2243962E-05 6 9.0765715E+04 2.3326513E-03 -7.6268200E-04 3.0754679E-04 -9.7917049E-05 7 3.3915080E+04 5.6605741E-03 -1.8600761E-03 7.5190283E-04 -2.4078028E-04 8 1.3483458E+04 1.3966832E-02 -4.6179738E-03 1.8644719E-03 -5.9405799E-04 9 5.6509495E+03 3.3857151E-02 -1.1407974E-02 4.6219674E-03 -1.4803089E-03 10 2.4777024E+03 7.7400964E-02 -2.6951162E-02 1.0947856E-02 -3.4907072E-03 11 1.1292051E+03 1.5879628E-01 -5.9237280E-02 2.4317887E-02 -7.8111050E-03 12 5.3186656E+02 2.7012386E-01 -1.1483034E-01 4.7929855E-02 -1.5332200E-02 13 2.5743889E+02 3.2850373E-01 -1.7870608E-01 7.7461790E-02 -2.5158892E-02 14 1.2664961E+02 2.1979764E-01 -1.5776050E-01 7.1992186E-02 -2.3138352E-02 15 6.0579904E+01 4.8254538E-02 1.1466796E-01 -6.1872297E-02 1.9857383E-02 16 3.0999831E+01 -1.2403273E-03 5.1493340E-01 -3.6077600E-01 1.2804302E-01 17 1.5835831E+01 1.5180420E-03 4.4833354E-01 -4.4554285E-01 1.6058278E-01 18 7.7511456E+00 -7.8400923E-04 9.6714755E-02 1.2418899E-01 -4.8331758E-02 19 3.8619659E+00 3.4866001E-04 1.2486509E-03 7.1769598E-01 -3.8937339E-01 20 1.8926343E+00 -1.7217374E-04 1.7858036E-03 4.2784427E-01 -3.9921425E-01 21 6.8824157E-01 6.7227606E-05 -4.6078134E-04 2.8726214E-02 3.8174343E-01 22 3.1946292E-01 -3.4079905E-05 1.7546976E-04 -3.8526097E-03 6.8107510E-01 23 1.3613094E-01 9.0478756E-06 -5.9357354E-05 1.1475306E-03 2.2883916E-01 2p 3p 4p 1 1.7925264E+05 4.2841678E-05 -1.7462208E-05 4.7590381E-06 2 2.7304476E+04 1.9672712E-04 -8.0084210E-05 2.1608867E-05 3 6.5494601E+03 9.7518718E-04 -3.9968945E-04 1.0899991E-04 4 2.0444751E+03 4.6519137E-03 -1.9123682E-03 5.1723293E-04 5 7.5363249E+02 1.9059263E-02 -7.9328293E-03 2.1660721E-03 6 3.0997967E+02 6.4210213E-02 -2.7261212E-02 7.4057840E-03 7 1.3769241E+02 1.6899002E-01 -7.4745491E-02 2.0594209E-02 8 6.4421866E+01 3.1990958E-01 -1.4891697E-01 4.0880245E-02 9 3.1257854E+01 3.7419861E-01 -1.8205686E-01 5.1369744E-02 10 1.5444650E+01 2.0310029E-01 1.8629480E-03 -8.1431991E-03 11 7.4305654E+00 3.4259840E-02 3.7512786E-01 -1.2537222E-01 12 3.5504135E+00 1.2597954E-03 5.0683339E-01 -2.0414337E-01 13 1.6878330E+00 4.6241208E-04 2.1622917E-01 -3.7716648E-02 14 6.8673328E-01 -6.5553908E-05 1.6578733E-02 3.9228297E-01 15 2.7753230E-01 2.2827803E-05 -3.3736075E-04 5.3819372E-01 16 1.0567103E-01 -7.1890415E-06 1.9073725E-04 2.3166672E-01 3d 1 7.6127106E+02 5.2038545E-04 2 2.2212762E+02 4.7148057E-03 3 8.4693043E+01 2.4629790E-02 4 3.6447426E+01 8.4956660E-02 5 1.6813164E+01 2.0402681E-01 6 7.9983312E+00 3.2754943E-01 7 3.8035249E+00 3.5557400E-01 8 1.7811348E+00 2.2591755E-01 9 7.8454355E-01 5.8512773E-02 10 2.9635475E-01 3.3862111E-03 Exponents of diffuse functions ============================== s p d f Ga 1.7330197E-02 1.0573778E-02 3.3591775E-02 9.4832931E-02 Ge 2.4783618E-02 1.6839703E-02 4.6883596E-02 1.0687820E-01 As 3.1284161E-02 2.2439527E-02 6.2559191E-02 1.4040533E-01 Se 3.7723960E-02 2.7848023E-02 7.9918147E-02 1.8806492E-01 Br 4.4065538E-02 3.3136705E-02 9.9283014E-02 2.6047332E-01 Kr 5.1473166E-02 3.9429773E-02 1.2334016E-01 3.6076027E-01 Exponents of correlating functions ================================== 4s4p valence correlating functions ---------------------------------- d d f Ga 3.1403080E-01 1.0890896E-01 3.1768506E-01 Ge 3.9032349E-01 1.3843704E-01 3.1589729E-01 As 4.7884426E-01 1.7397397E-01 3.7938023E-01 Se 5.7457699E-01 2.1255318E-01 4.6274966E-01 Br 6.7730130E-01 2.5382911E-01 5.6101935E-01 Kr 7.8454355E-01 2.9635475E-01 6.7433115E-01 3d core correlating functions ----------------------------- f f g Ga 7.5369093E+00 2.1060908E+00 4.7359385E+00 Ge 8.7151913E+00 2.4971905E+00 5.4849233E+00 As 9.9448366E+00 2.9080291E+00 6.2740828E+00 Se 1.1227608E+01 3.3389725E+00 7.1028711E+00 Br 1.2565034E+01 3.7904434E+00 7.9713062E+00 Kr 1.3958320E+01 4.2627593E+00 8.8795144E+00 2s2p core correlating functions ------------------------------- f Ga 5.0381833E+01 Ge 5.4456602E+01 As 5.8681046E+01 Se 6.2959202E+01 Br 6.7354375E+01 Kr 7.1893024E+01