5s-Block Triple-Zeta Basis Set Archive ====================================== Date: 15 Dec 2010 When publishing work that uses these basis sets, please use the following citation: K.G. Dyall, J. Phys. Chem. A (2009) 113:12638. 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 orbital coefficients, given with respect to normalized (spherical or 2-spinor) Gaussian functions, for the basis sets described in the above article. 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 ground state * Optimization of 3 functions for the 5p of Rb on the 5p eigenvalues of the 5p1 configuration, followed by reoptimization on the total energy of the 5p1 configuration of the functions for the 3p-4p outer antinodes with the 5p functions included and held fixed * Optimization of 3 functions for the 5p of Sr along with reoptimization of the functions for the 3p-4p outer antinodes, on the total energy of the 5p2 configuration * Replacement of the outermost d with the two 4p-correlating d functions and reoptimization of the remainder. In all the following descriptions, this is the set referred to as the SCF exponent set. The correlating functions were generated as follows * Functions for the 4s4p and 3d shells were optimized in SDCI calculations with excitations out of these shells coupled to J=0. Only the higher angular functions were included in the correlating space (2d1f and 2f1g). * The correlating functions for the 5s in Sr (2d1f) were optimized in MR-SDCI calculations with the 5s and 5p orbitals in the active space. The inner d function of this set was very similar to the outer 4p-correlating d function, and so the former was discarded. The outer d function of this set was then reoptimized with the outer 4p-correlating d function included and held fixed. * The d function for the 5s in Rb was taken as 7/3 times the 2nd s exponent of the SCF set; this ratio matches the mean radii of the functions. * Functions for the 2s2p shells were optimized in 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 functions for 4p dipole polarization were generated as follows: * A polarizing s function was optimized on the polarizability of the 4p shell with 4p -> ns excitations in the perturbing space. The uncontracted SCF s functions (see below) for the 4s were included and their exponents were held fixed. * The ratio of the dipole polarizing s exponent to the outer SCF s exponent for the 4s (4th exponent) was applied to the outer p exponent for the 4p (4th exponent) to generate a p function. * A polarizing d function was optimized on the polarizability of the 4p shell with 4p -> nd excitations in the perturbing space. The 4p correlating d functions were included and their exponents were held fixed. * The ratio of the dipole polarizing d exponent to the outer correlating d exponent was applied to the correlating f exponent for the 4p to generate an f function. The contractions are taken from SCF calculations on a weighted average of the 5s^n and 5p^n configurations, with a weight ratio of 4:1. 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 4s4p polarizing functions. 4. Exponents of correlating functions. Basis set construction. ---------------------- For the s elements, the outer core (n-1)s and (n-1)p must be included in the valence. For Sr, the valence np is considered an occupied orbital and is correlated; hence there are extra correlating functions for Sr. Several different types of basis sets may be constructed by adding primitive functions to the SCF set. These basis sets are described below. NOTE: Functions are counted from the function with the smallest exponent to the largest. 1. Valence and outer core. To the SCF occupied set, add the following: 1st, 3rd, 4th, and 6th s primitives from the SCF set 1st, 3rd, 4th, and 6th p primitives from the SCF set 4s4p correlating 2d1f set (includes 1st and 2nd d primitives from the SCF set) 5s5p correlating set (1d for Rb, 1d1f for Sr) (HF + 4s4p3d1f/2f valence/outer core) 2. Core 3d correlation. To basis set 1, add the following: 7th and 9th s primitives from the SCF set 7th and 8th p primitives from the SCF set 3rd and 4th d primitives from the SCF set 3d correlating 2f1g set (HF + 4s4p3d1f/2f valence/outer core + 2s2p2d2f1g core) 3. Outer core (4s4p) polarization. To any of the above basis sets, add the s, p, d, and f polarizing functions. The p polarizing function could be omitted, since the p gap is fairly small. Dirac-Hartree-Fock basis sets ============================= ** Rb 85 ** Large component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 5s+ 1 8.0876723E+07 6.7884400E-06 -2.2122277E-06 8.9895921E-07 -3.0402306E-07 6.4337382E-08 2 1.8337117E+07 1.9989120E-05 -6.5225980E-06 2.6509100E-06 -8.9632551E-07 1.8968754E-07 3 5.1834778E+06 5.2225312E-05 -1.7072787E-05 6.9406098E-06 -2.3477019E-06 4.9681654E-07 4 1.6287400E+06 1.3015121E-04 -4.2644221E-05 1.7340500E-05 -5.8628082E-06 1.2407713E-06 5 5.5864295E+05 3.2302242E-04 -1.0615771E-04 4.3186901E-05 -1.4612763E-05 3.0922798E-06 6 2.0549907E+05 8.0257112E-04 -2.6451201E-04 1.0763872E-04 -3.6387811E-05 7.7012822E-06 7 8.0313505E+04 1.9937100E-03 -6.5963546E-04 2.6859484E-04 -9.0922259E-05 1.9240013E-05 8 3.3072943E+04 4.9109465E-03 -1.6315431E-03 6.6460406E-04 -2.2463391E-04 4.7545669E-05 9 1.4254527E+04 1.1861666E-02 -3.9722704E-03 1.6200966E-03 -5.4876797E-04 1.1612178E-04 10 6.3936999E+03 2.7698424E-02 -9.3981168E-03 3.8388938E-03 -1.2975748E-03 2.7467231E-04 11 2.9708241E+03 6.1227853E-02 -2.1363275E-02 8.7613664E-03 -2.9717786E-03 6.2886087E-04 12 1.4240702E+03 1.2406533E-01 -4.5591700E-02 1.8823602E-02 -6.3696512E-03 1.3487095E-03 13 7.0151185E+02 2.1764290E-01 -8.8638913E-02 3.7132454E-02 -1.2649518E-02 2.6774591E-03 14 3.5400453E+02 2.9850037E-01 -1.4606308E-01 6.2804485E-02 -2.1359744E-02 4.5269739E-03 15 1.8234404E+02 2.6663676E-01 -1.7433359E-01 7.8537259E-02 -2.7176934E-02 5.7569069E-03 16 9.5228240E+01 1.1588996E-01 -5.8874399E-02 2.7424733E-02 -9.1546268E-03 1.9529005E-03 17 4.8701443E+01 1.4405412E-02 2.8269512E-01 -1.6764332E-01 5.9536669E-02 -1.2707900E-02 18 2.5879377E+01 2.7107042E-04 5.2962194E-01 -4.3026124E-01 1.6539102E-01 -3.5415501E-02 19 1.3780659E+01 8.6370628E-05 3.1175232E-01 -3.1649473E-01 1.2114479E-01 -2.6119630E-02 20 6.9980320E+00 -6.2475454E-05 4.9651664E-02 2.9404109E-01 -1.2846593E-01 2.8038964E-02 21 3.6744334E+00 -2.6876710E-05 9.6114385E-04 6.8710835E-01 -4.4107832E-01 1.0093211E-01 22 1.9128809E+00 4.4964858E-07 1.0376093E-03 3.3168824E-01 -3.5892372E-01 8.6955473E-02 23 8.2937866E-01 9.8246643E-09 -3.0126267E-04 2.5157218E-02 3.6586473E-01 -1.0746207E-01 24 4.0356987E-01 1.9223880E-06 7.9565472E-05 -1.4635234E-03 6.9909435E-01 -2.1051474E-01 25 1.8841003E-01 -1.7999625E-07 -4.6892695E-05 9.0714017E-04 2.6058274E-01 -2.3900750E-01 26 3.7643908E-02 1.4997459E-07 1.4263930E-05 -1.9754753E-04 5.1787573E-03 5.7228299E-01 27 1.8994387E-02 -1.4443503E-07 -1.3331336E-05 1.8015992E-04 -2.5610218E-03 4.9871758E-01 28 1.0189636E-02 5.1687249E-08 4.9347917E-06 -6.7029337E-05 8.3226911E-04 8.6574745E-02 2p- 3p- 4p- 5p- 1 3.8177975E+05 7.3778121E-05 -3.0481241E-05 9.1188352E-06 -1.3909305E-06 2 5.6606014E+04 2.4837328E-04 -1.0265517E-04 3.0716830E-05 -4.6861811E-06 3 1.2943068E+04 8.0924292E-04 -3.3514411E-04 1.0027080E-04 -1.5290502E-05 4 3.8563199E+03 2.8222055E-03 -1.1717082E-03 3.5094896E-04 -5.3565252E-05 5 1.3733811E+03 1.0149024E-02 -4.2463563E-03 1.2718753E-03 -1.9389669E-04 6 5.5164541E+02 3.3948385E-02 -1.4377685E-02 4.3195266E-03 -6.5959025E-04 7 2.4107262E+02 9.7388728E-02 -4.2476658E-02 1.2795472E-02 -1.9509451E-03 8 1.1194688E+02 2.1959618E-01 -9.9806569E-02 3.0301160E-02 -4.6319237E-03 9 5.4141383E+01 3.5159026E-01 -1.6982052E-01 5.1940567E-02 -7.9198835E-03 10 2.6958587E+01 3.2866655E-01 -1.4817059E-01 4.4871512E-02 -6.8845299E-03 11 1.3548513E+01 1.3105597E-01 1.0446034E-01 -4.4543230E-02 7.0233255E-03 12 6.8357453E+00 1.4871259E-02 4.2200391E-01 -1.6199316E-01 2.4938085E-02 13 3.4539746E+00 1.6997236E-03 4.4473152E-01 -2.0435713E-01 3.2542354E-02 14 1.7375246E+00 -1.5375184E-04 1.6218727E-01 -4.2751024E-03 -1.4217306E-03 15 8.1733339E-01 1.6306476E-04 1.3232180E-02 3.8350962E-01 -6.5371688E-02 16 3.7281302E-01 -8.2336412E-05 5.5490071E-04 5.1328831E-01 -9.8177986E-02 17 1.6544610E-01 3.0666761E-05 -7.1296283E-06 2.3630255E-01 -7.5358852E-02 18 4.3655379E-02 -1.1913266E-05 5.4126092E-06 1.5327348E-02 2.8493413E-01 19 1.9386638E-02 8.6745568E-06 -1.0104090E-05 -5.2744590E-03 6.0296011E-01 20 8.9877602E-03 -3.1306922E-06 3.3130969E-06 1.7740051E-03 2.1793377E-01 2p+ 3p+ 4p+ 5p+ 1 3.8177975E+05 2.0828780E-06 -8.6473835E-07 2.5739326E-07 -3.9824196E-08 2 5.6606014E+04 2.9002999E-05 -1.2026783E-05 3.5857648E-06 -5.5528164E-07 3 1.2943068E+04 2.5564575E-04 -1.0632000E-04 3.1657818E-05 -4.8984731E-06 4 3.8563199E+03 1.5958449E-03 -6.6418689E-04 1.9809842E-04 -3.0675780E-05 5 1.3733811E+03 7.6245972E-03 -3.1969305E-03 9.5308319E-04 -1.4748910E-04 6 5.5164541E+02 2.9134737E-02 -1.2356196E-02 3.6950533E-03 -5.7228012E-04 7 2.4107262E+02 8.9416791E-02 -3.9033264E-02 1.1702438E-02 -1.8115493E-03 8 1.1194688E+02 2.1027626E-01 -9.5621565E-02 2.8888136E-02 -4.4775521E-03 9 5.4141383E+01 3.4840814E-01 -1.6854824E-01 5.1308737E-02 -7.9479842E-03 10 2.6958587E+01 3.3828070E-01 -1.5704242E-01 4.7575897E-02 -7.3836829E-03 11 1.3548513E+01 1.4199079E-01 8.5778412E-02 -3.7471151E-02 5.9609344E-03 12 6.8357453E+00 1.7378118E-02 4.1053037E-01 -1.5616917E-01 2.4490144E-02 13 3.4539746E+00 1.8729350E-03 4.5494655E-01 -2.0698758E-01 3.3166149E-02 14 1.7375246E+00 -1.6236657E-04 1.7655600E-01 -2.1424161E-02 1.9466552E-03 15 8.1733339E-01 1.7778850E-04 1.5825818E-02 3.6620056E-01 -6.3802634E-02 16 3.7281302E-01 -9.0652304E-05 5.8992335E-04 5.1654336E-01 -9.7667081E-02 17 1.6544610E-01 3.3848021E-05 7.4474016E-06 2.5678009E-01 -8.4479721E-02 18 4.3655379E-02 -1.3165515E-05 1.1723744E-06 1.9478429E-02 2.6777100E-01 19 1.9386638E-02 9.5905298E-06 -7.9669175E-06 -7.0848737E-03 6.1103488E-01 20 8.9877602E-03 -3.4616020E-06 2.5161677E-06 2.3951720E-03 2.2719249E-01 3d- 1 1.4506519E+03 1.9136283E-04 2 4.1722253E+02 1.6279486E-03 3 1.5838042E+02 9.1878876E-03 4 6.8982028E+01 3.5964184E-02 5 3.2360447E+01 1.0347803E-01 6 1.5939273E+01 2.1687694E-01 7 8.0007507E+00 3.1901437E-01 8 4.0162313E+00 3.2927925E-01 9 1.9920387E+00 2.0528603E-01 10 9.4011123E-01 5.7575892E-02 11 3.7650944E-01 3.9703458E-03 3d+ 1 1.4506519E+03 1.4175012E-04 2 4.1722253E+02 1.4601626E-03 3 1.5838042E+02 8.6972099E-03 4 6.8982028E+01 3.4908631E-02 5 3.2360447E+01 1.0163636E-01 6 1.5939273E+01 2.1453242E-01 7 8.0007507E+00 3.1765160E-01 8 4.0162313E+00 3.3066652E-01 9 1.9920387E+00 2.0854329E-01 10 9.4011123E-01 5.9405044E-02 11 3.7650944E-01 4.1768865E-03 Small component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 5s+ 1 8.0876723E+07 -1.7299087E-05 5.6317663E-06 -2.2882999E-06 7.7417255E-07 -1.6382135E-07 2 1.8337117E+07 -6.4517363E-05 2.0998719E-05 -8.5311624E-06 2.8834435E-06 -6.1024157E-07 3 5.1834778E+06 -1.5316608E-04 4.9870325E-05 -2.0263838E-05 6.8562331E-06 -1.4508190E-06 4 1.6287400E+06 -3.3637420E-04 1.0950142E-04 -4.4487624E-05 1.5033939E-05 -3.1818021E-06 5 5.5864295E+05 -6.8620772E-04 2.2354177E-04 -9.0839462E-05 3.0740825E-05 -6.5047966E-06 6 2.0549907E+05 -1.3375166E-03 4.3581453E-04 -1.7707918E-04 5.9831183E-05 -1.2663107E-05 7 8.0313505E+04 -2.4953337E-03 8.1465859E-04 -3.3115090E-04 1.1209340E-04 -2.3718525E-05 8 3.3072943E+04 -4.4843934E-03 1.4677231E-03 -5.9670397E-04 2.0158269E-04 -4.2666341E-05 9 1.4254527E+04 -7.7576443E-03 2.5573576E-03 -1.0409189E-03 3.5252221E-04 -7.4591097E-05 10 6.3936999E+03 -1.2861826E-02 4.2945086E-03 -1.7505615E-03 5.9144093E-04 -1.2519434E-04 11 2.9708241E+03 -2.0139732E-02 6.9170376E-03 -2.8310971E-03 9.6005109E-04 -2.0314785E-04 12 1.4240702E+03 -2.8966379E-02 1.0484562E-02 -4.3205622E-03 1.4614904E-03 -3.0944803E-04 13 7.0151185E+02 -3.6229449E-02 1.4545899E-02 -6.0829968E-03 2.0717378E-03 -4.3849847E-04 14 3.5400453E+02 -3.5642674E-02 1.7211614E-02 -7.3895317E-03 2.5125103E-03 -5.3248821E-04 15 1.8234404E+02 -2.2978210E-02 1.4851380E-02 -6.6835698E-03 2.3124074E-03 -4.8982963E-04 16 9.5228240E+01 -7.2376891E-03 3.6760640E-03 -1.7166538E-03 5.7360850E-04 -1.2235873E-04 17 4.8701443E+01 -6.4400465E-04 -1.2437015E-02 7.3590645E-03 -2.6124580E-03 5.5760436E-04 18 2.5879377E+01 -8.6635779E-06 -1.7041338E-02 1.3821050E-02 -5.3116606E-03 1.1373695E-03 19 1.3780659E+01 -2.0657867E-06 -7.3255196E-03 7.4293615E-03 -2.8438566E-03 6.1315737E-04 20 6.9980320E+00 1.0659808E-06 -8.3176646E-04 -4.9127885E-03 2.1455677E-03 -4.6827585E-04 21 3.6744334E+00 3.1914315E-07 -1.1514006E-05 -8.3249138E-03 5.3425595E-03 -1.2225013E-03 22 1.9128809E+00 -4.2503592E-10 -9.1446448E-06 -2.8999431E-03 3.1374168E-03 -7.6009767E-04 23 8.2937866E-01 -1.8366086E-09 1.7657231E-06 -1.4484188E-04 -2.1055733E-03 6.1843425E-04 24 4.0356987E-01 -6.8101256E-09 -3.3565954E-07 5.8839328E-06 -2.8067373E-03 8.4515702E-04 25 1.8841003E-01 1.6420899E-10 1.3420365E-07 -2.4910084E-06 -7.1483326E-04 6.5563161E-04 26 3.7643908E-02 -5.9746450E-11 -1.9501465E-08 2.4303049E-07 -6.3515502E-06 -7.0170134E-04 27 1.8994387E-02 5.9575748E-12 1.3530050E-08 -1.5766685E-07 2.2320292E-06 -4.3437627E-04 28 1.0189636E-02 1.4252302E-11 -3.8975308E-09 4.3048243E-08 -5.3147584E-07 -5.5228348E-05 2p- 3p- 4p- 5p- 1 3.8177975E+05 -1.7004097E-05 7.0372463E-06 -2.1047457E-06 3.2086701E-07 2 5.6606014E+04 -7.9635882E-05 3.2948960E-05 -9.8658707E-06 1.5060958E-06 3 1.2943068E+04 -2.9777993E-04 1.2355973E-04 -3.6962288E-05 5.6339041E-06 4 3.8563199E+03 -9.4216922E-04 3.9140234E-04 -1.1726963E-04 1.7903710E-05 5 1.3733811E+03 -2.5640203E-03 1.0733199E-03 -3.2146814E-04 4.9001505E-05 6 5.5164541E+02 -6.0178107E-03 2.5489139E-03 -7.6582934E-04 1.1694914E-04 7 2.4107262E+02 -1.1912874E-02 5.1969680E-03 -1.5655091E-03 2.3868875E-04 8 1.1194688E+02 -1.8647932E-02 8.4789787E-03 -2.5743830E-03 3.9353581E-04 9 5.4141383E+01 -2.0929311E-02 1.0117328E-02 -3.0947229E-03 4.7187985E-04 10 2.6958587E+01 -1.3833283E-02 6.2490077E-03 -1.8931289E-03 2.9047042E-04 11 1.3548513E+01 -3.8797987E-03 -3.1421652E-03 1.3380064E-03 -2.1095382E-04 12 6.8357453E+00 -2.8113863E-04 -9.0043939E-03 3.4554741E-03 -5.3194639E-04 13 3.4539746E+00 -3.6368363E-06 -6.7460497E-03 3.0991862E-03 -4.9351440E-04 14 1.7375246E+00 1.5098638E-05 -1.7456991E-03 4.6897693E-05 1.5138597E-05 15 8.1733339E-01 7.7425656E-06 -9.8318597E-05 -2.8280914E-03 4.8207255E-04 16 3.7281302E-01 4.7061809E-06 -3.1116290E-06 -2.5566961E-03 4.8903173E-04 17 1.6544610E-01 3.3942597E-06 -2.5226840E-07 -7.8395292E-04 2.5004850E-04 18 4.3655379E-02 1.9341788E-06 -1.6221784E-07 -2.5994958E-05 -4.8573193E-04 19 1.9386638E-02 -1.5201359E-07 2.3341397E-08 5.9816378E-06 -6.8495067E-04 20 8.9877602E-03 7.5504911E-07 -6.2632209E-08 -1.3197267E-06 -1.6857185E-04 2p+ 3p+ 4p+ 5p+ 1 3.8177975E+05 -5.2113934E-06 2.1622500E-06 -6.4315055E-07 9.9478385E-08 2 5.6606014E+04 -4.0632303E-05 1.6813874E-05 -5.0128706E-06 7.7636327E-07 3 1.2943068E+04 -2.0229487E-04 8.3967522E-05 -2.4992539E-05 3.8668642E-06 4 3.8563199E+03 -7.4527491E-04 3.0950671E-04 -9.2289373E-05 1.4291200E-05 5 1.3733811E+03 -2.2102249E-03 9.2485363E-04 -2.7563637E-04 4.2653248E-05 6 5.5164541E+02 -5.4652394E-03 2.3133498E-03 -6.9161917E-04 1.0711501E-04 7 2.4107262E+02 -1.1214991E-02 4.8871378E-03 -1.4648346E-03 2.2675358E-04 8 1.1194688E+02 -1.8080094E-02 8.2093620E-03 -2.4796346E-03 3.8432980E-04 9 5.4141383E+01 -2.0897473E-02 1.0096714E-02 -3.0730972E-03 4.7603318E-04 10 2.6958587E+01 -1.4341351E-02 6.6527418E-03 -2.0154324E-03 3.1279113E-04 11 1.3548513E+01 -4.2701646E-03 -2.5706837E-03 1.1230241E-03 -1.7865265E-04 12 6.8357453E+00 -3.7127373E-04 -8.7555204E-03 3.3300790E-03 -5.2221053E-04 13 3.4539746E+00 -2.8408195E-05 -6.8989861E-03 3.1383055E-03 -5.0285404E-04 14 1.7375246E+00 1.7389929E-06 -1.8991776E-03 2.3059544E-04 -2.0970517E-05 15 8.1733339E-01 -1.3070910E-06 -1.1674321E-04 -2.7010217E-03 4.7059031E-04 16 3.7281302E-01 4.4926418E-07 -2.9446465E-06 -2.5732055E-03 4.8653043E-04 17 1.6544610E-01 -1.1134012E-07 -2.2626995E-08 -8.5215197E-04 2.8035070E-04 18 4.3655379E-02 2.2044461E-08 -2.7605972E-09 -3.3204488E-05 -4.5645818E-04 19 1.9386638E-02 -1.0599622E-08 9.5961854E-09 8.0482266E-06 -6.9412523E-04 20 8.9877602E-03 2.5622753E-09 -2.1540200E-09 -1.8525542E-06 -1.7572779E-04 3d- 1 1.4506519E+03 -5.4765125E-05 2 4.1722253E+02 -2.9822273E-04 3 1.5838042E+02 -1.0837257E-03 4 6.8982028E+01 -2.8488892E-03 5 3.2360447E+01 -5.6512266E-03 6 1.5939273E+01 -8.3370310E-03 7 8.0007507E+00 -8.6993266E-03 8 4.0162313E+00 -6.3656046E-03 9 1.9920387E+00 -2.7949669E-03 10 9.4011123E-01 -5.3810947E-04 11 3.7650944E-01 -2.3034184E-05 3d+ 1 1.4506519E+03 -4.9601552E-05 2 4.1722253E+02 -2.8189678E-04 3 1.5838042E+02 -1.0463440E-03 4 6.8982028E+01 -2.7860455E-03 5 3.2360447E+01 -5.5700113E-03 6 1.5939273E+01 -8.2619229E-03 7 8.0007507E+00 -8.6713108E-03 8 4.0162313E+00 -6.3968680E-03 9 1.9920387E+00 -2.8415812E-03 10 9.4011123E-01 -5.5608308E-04 11 3.7650944E-01 -2.4743603E-05 ** Sr 88 ** Large component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 5s+ 1 8.2681877E+07 7.1763182E-06 -2.3486196E-06 9.6290189E-07 -3.4236387E-07 8.8608999E-08 2 1.9338972E+07 2.0640622E-05 -6.7640232E-06 2.7735352E-06 -9.8598786E-07 2.5515391E-07 3 5.6183734E+06 5.2705187E-05 -1.7303009E-05 7.0970449E-06 -2.5237746E-06 6.5323956E-07 4 1.8035038E+06 1.2825894E-04 -4.2203682E-05 1.7314257E-05 -6.1550786E-06 1.5926989E-06 5 6.2926783E+05 3.1092020E-04 -1.0261880E-04 4.2121049E-05 -1.4982554E-05 3.8784840E-06 6 2.3462899E+05 7.5498130E-04 -2.4991733E-04 1.0260643E-04 -3.6473733E-05 9.4368401E-06 7 9.2683033E+04 1.8377134E-03 -6.1070542E-04 2.5090787E-04 -8.9281667E-05 2.3116365E-05 8 3.8485840E+04 4.4504498E-03 -1.4849962E-03 6.1029303E-04 -2.1692517E-04 5.6115510E-05 9 1.6699529E+04 1.0606205E-02 -3.5655895E-03 1.4672550E-03 -5.2237956E-04 1.3528493E-04 10 7.5330396E+03 2.4545937E-02 -8.3506822E-03 3.4406206E-03 -1.2230953E-03 3.1634035E-04 11 3.5169870E+03 5.4118439E-02 -1.8878808E-02 7.8080814E-03 -2.7831792E-03 7.2105427E-04 12 1.6927943E+03 1.1037488E-01 -4.0318695E-02 1.6771893E-02 -5.9691240E-03 1.5436450E-03 13 8.3708318E+02 1.9785974E-01 -7.9171096E-02 3.3372895E-02 -1.1940735E-02 3.0962530E-03 14 4.2399424E+02 2.8530367E-01 -1.3439836E-01 5.7956107E-02 -2.0730237E-02 5.3608814E-03 15 2.1918372E+02 2.8219314E-01 -1.7429496E-01 7.8482569E-02 -2.8457541E-02 7.4020728E-03 16 1.1469893E+02 1.4817434E-01 -9.8329215E-02 4.6412219E-02 -1.6678703E-02 4.2832913E-03 17 5.8385829E+01 2.5339772E-02 2.0424043E-01 -1.1795939E-01 4.3840814E-02 -1.1325076E-02 18 3.1145807E+01 -1.8186979E-04 5.1412501E-01 -3.9368445E-01 1.5744640E-01 -4.1550362E-02 19 1.6643432E+01 5.8737311E-04 3.7990639E-01 -3.9292101E-01 1.6081033E-01 -4.2007699E-02 20 8.6101213E+00 -3.1685978E-04 8.1459807E-02 1.5159844E-01 -6.9274995E-02 1.7581187E-02 21 4.5189630E+00 1.1584603E-04 2.3485027E-03 6.8523683E-01 -4.2398252E-01 1.2037717E-01 22 2.3536520E+00 -8.1291443E-05 1.5924369E-03 4.3473583E-01 -4.6975754E-01 1.3891657E-01 23 1.0812883E+00 4.1057266E-05 -4.9301225E-04 4.7413989E-02 2.1650342E-01 -7.6745583E-02 24 5.4944647E-01 -2.0420616E-05 1.7180476E-04 -2.2075970E-03 7.4444077E-01 -2.9454518E-01 25 2.6468736E-01 8.4025548E-06 -9.4672987E-05 1.3899302E-03 3.6524815E-01 -3.1071984E-01 26 7.2352426E-02 -3.2363396E-06 3.2056630E-05 -2.9497642E-04 1.3418460E-02 3.6600472E-01 27 3.6862519E-02 2.3709425E-06 -2.2831219E-05 1.9527931E-04 -5.1256352E-03 6.1890203E-01 28 1.7809227E-02 -7.1738953E-07 7.2411052E-06 -6.5465520E-05 1.1573634E-03 2.2330569E-01 2p- 3p- 4p- 5p- 1 4.6140127E+05 7.1295114E-05 -2.9796773E-05 9.5779067E-06 -2.1320488E-06 2 6.8058909E+04 2.3803318E-04 -9.9516992E-05 3.1992878E-05 -7.1233350E-06 3 1.5382833E+04 7.5976519E-04 -3.1825916E-04 1.0232228E-04 -2.2768328E-05 4 4.5241006E+03 2.5810548E-03 -1.0836713E-03 3.4866434E-04 -7.7682359E-05 5 1.5943901E+03 9.1507736E-03 -3.8709880E-03 1.2461099E-03 -2.7715378E-04 6 6.3552553E+02 3.0650607E-02 -1.3111527E-02 4.2307663E-03 -9.4325235E-04 7 2.7617725E+02 8.9046601E-02 -3.9177854E-02 1.2683956E-02 -2.8214879E-03 8 1.2777312E+02 2.0585214E-01 -9.4250257E-02 3.0728410E-02 -6.8609951E-03 9 6.1675744E+01 3.4189664E-01 -1.6629456E-01 5.4697747E-02 -1.2167594E-02 10 3.0705209E+01 3.4086467E-01 -1.6016616E-01 5.2404817E-02 -1.1765020E-02 11 1.5446903E+01 1.5014991E-01 7.1036510E-02 -3.5341526E-02 8.3378253E-03 12 7.9087138E+00 1.9163613E-02 3.9263397E-01 -1.6337741E-01 3.6741995E-02 13 4.0664446E+00 2.5576486E-03 4.5672277E-01 -2.2293343E-01 5.2655107E-02 14 2.0984056E+00 -4.6595990E-04 1.9557749E-01 -4.6712237E-02 6.8731960E-03 15 1.0299527E+00 3.7821563E-04 2.2143718E-02 3.4856730E-01 -8.8793858E-02 16 4.9455618E-01 -2.0385510E-04 4.9307873E-04 5.2425789E-01 -1.5767341E-01 17 2.3358652E-01 8.8951571E-05 1.1624871E-04 2.6676437E-01 -1.0682767E-01 18 8.2875835E-02 -3.7105051E-05 -5.7255022E-05 2.6220223E-02 2.8346817E-01 19 3.6997489E-02 2.1025348E-05 1.0793209E-05 -3.3070182E-03 5.8908693E-01 20 1.6053675E-02 -6.4956134E-06 -6.5876095E-06 1.4291602E-03 2.6839024E-01 2p+ 3p+ 4p+ 5p+ 1 4.6140127E+05 1.7704659E-06 -7.4400259E-07 2.3845741E-07 -5.3336289E-08 2 6.8058909E+04 2.4295510E-05 -1.0195553E-05 3.2704930E-06 -7.3350940E-07 3 1.5382833E+04 2.1572119E-04 -9.0810090E-05 2.9114378E-05 -6.5132794E-06 4 4.5241006E+03 1.3685613E-03 -5.7633223E-04 1.8495202E-04 -4.1473343E-05 5 1.5943901E+03 6.6447740E-03 -2.8184221E-03 9.0465451E-04 -2.0242981E-04 6 6.3552553E+02 2.5840103E-02 -1.1074357E-02 3.5630166E-03 -7.9912675E-04 7 2.7617725E+02 8.0934357E-02 -3.5654177E-02 1.1508039E-02 -2.5760943E-03 8 1.2777312E+02 1.9591150E-01 -8.9784319E-02 2.9179810E-02 -6.5524368E-03 9 6.1675744E+01 3.3744116E-01 -1.6438557E-01 5.3901800E-02 -1.2070993E-02 10 3.0705209E+01 3.4991162E-01 -1.6846108E-01 5.5182214E-02 -1.2443717E-02 11 1.5446903E+01 1.6233368E-01 5.1673386E-02 -2.7645382E-02 6.5829268E-03 12 7.9087138E+00 2.2456461E-02 3.7901690E-01 -1.5657602E-01 3.5492584E-02 13 4.0664446E+00 2.8467914E-03 4.6489029E-01 -2.2495541E-01 5.3146726E-02 14 2.0984056E+00 -4.9647756E-04 2.1166891E-01 -6.4424571E-02 1.1836609E-02 15 1.0299527E+00 4.1030872E-04 2.6148957E-02 3.2914876E-01 -8.4566531E-02 16 4.9455618E-01 -2.2258753E-04 5.6856739E-04 5.2593694E-01 -1.5593098E-01 17 2.3358652E-01 9.7293096E-05 1.4598771E-04 2.8729008E-01 -1.1908849E-01 18 8.2875835E-02 -4.0616096E-05 -6.9541723E-05 3.1698835E-02 2.6299047E-01 19 3.6997489E-02 2.3031501E-05 1.4798983E-05 -4.3397109E-03 5.9269474E-01 20 1.6053675E-02 -7.1145991E-06 -8.2493113E-06 1.8102785E-03 2.8589793E-01 3d- 1 1.6461404E+03 1.7641538E-04 2 4.7148844E+02 1.4880131E-03 3 1.7863389E+02 8.4471922E-03 4 7.7795370E+01 3.3541530E-02 5 3.6541342E+01 9.8055276E-02 6 1.8039216E+01 2.1006010E-01 7 9.0955131E+00 3.1617121E-01 8 4.5961975E+00 3.3298122E-01 9 2.3012778E+00 2.1103482E-01 10 1.1030875E+00 6.0122226E-02 11 4.5912254E-01 4.0411873E-03 3d+ 1 1.6461404E+03 1.2669930E-04 2 4.7148844E+02 1.3193389E-03 3 1.7863389E+02 7.9521988E-03 4 7.7795370E+01 3.2463768E-02 5 3.6541342E+01 9.6163504E-02 6 1.8039216E+01 2.0761121E-01 7 9.0955131E+00 3.1467122E-01 8 4.5961975E+00 3.3433055E-01 9 2.3012778E+00 2.1440620E-01 10 1.1030875E+00 6.2059370E-02 11 4.5912254E-01 4.2610581E-03 Small component functions ------------------------- 1s+ 2s+ 3s+ 4s+ 5s+ 1 8.2681877E+07 -1.7568110E-05 5.7436792E-06 -2.3546505E-06 8.3743555E-07 -2.1678901E-07 2 1.9338972E+07 -6.5247835E-05 2.1326967E-05 -8.7415332E-06 3.1066350E-06 -8.0377429E-07 3 5.6183734E+06 -1.5237358E-04 4.9823355E-05 -2.0425977E-05 7.2650447E-06 -1.8808163E-06 4 1.8035038E+06 -3.3083574E-04 1.0815745E-04 -4.4331747E-05 1.5753050E-05 -4.0753742E-06 5 6.2926783E+05 -6.6772994E-04 2.1844435E-04 -8.9563382E-05 3.1859926E-05 -8.2488653E-06 6 2.3462899E+05 -1.2909960E-03 4.2242985E-04 -1.7316199E-04 6.1524783E-05 -1.5915049E-05 7 9.2683033E+04 -2.3933091E-03 7.8454792E-04 -3.2176681E-04 1.1448363E-04 -2.9644679E-05 8 3.8485840E+04 -4.2814906E-03 1.4067140E-03 -5.7693676E-04 2.0496843E-04 -5.3013987E-05 9 1.6699529E+04 -7.3827420E-03 2.4415683E-03 -1.0025959E-03 3.5686610E-04 -9.2424776E-05 10 7.5330396E+03 -1.2230518E-02 4.0913104E-03 -1.6819749E-03 5.9764833E-04 -1.5455736E-04 11 3.5169870E+03 -1.9223055E-02 6.5948803E-03 -2.7217678E-03 9.6989170E-04 -2.5127680E-04 12 1.6927943E+03 -2.7965696E-02 1.0052288E-02 -4.1730163E-03 1.4846056E-03 -3.8389576E-04 13 8.3708318E+02 -3.5882826E-02 1.4140849E-02 -5.9496193E-03 2.1281716E-03 -5.5183052E-04 14 4.2399424E+02 -3.7234813E-02 1.7292874E-02 -7.4447700E-03 2.6621306E-03 -6.8839769E-04 15 2.1918372E+02 -2.6653886E-02 1.6255438E-02 -7.3104914E-03 2.6502485E-03 -6.8933984E-04 16 1.1469893E+02 -1.0159148E-02 6.6974354E-03 -3.1629068E-03 1.1368534E-03 -2.9199009E-04 17 5.8385829E+01 -1.2413746E-03 -9.8199112E-03 5.6565305E-03 -2.1012581E-03 5.4274310E-04 18 3.1145807E+01 6.7340577E-06 -1.8142556E-02 1.3866582E-02 -5.5442575E-03 1.4630968E-03 19 1.6643432E+01 -1.5367529E-05 -9.8106662E-03 1.0133408E-02 -4.1470605E-03 1.0833208E-03 20 8.6101213E+00 5.9693282E-06 -1.5137136E-03 -2.8066993E-03 1.2817851E-03 -3.2524764E-04 21 4.5189630E+00 -1.5909848E-06 -3.1439282E-05 -9.2065234E-03 5.6946640E-03 -1.6167630E-03 22 2.3536520E+00 8.0258644E-07 -1.5536589E-05 -4.2161761E-03 4.5546804E-03 -1.3469039E-03 23 1.0812883E+00 -2.7544930E-07 3.2846129E-06 -3.1169905E-04 -1.4225374E-03 5.0423419E-04 24 5.4944647E-01 9.8036471E-08 -8.2827495E-07 1.0353709E-05 -3.4873818E-03 1.3797680E-03 25 2.6468736E-01 -2.8037598E-08 3.1645517E-07 -4.5231384E-06 -1.1875863E-03 1.0102583E-03 26 7.2352426E-02 5.7080183E-09 -5.7868608E-08 5.0271805E-07 -2.2813680E-05 -6.2216460E-04 27 3.6862519E-02 -3.0138749E-09 3.0256648E-08 -2.3788330E-07 6.2215231E-06 -7.5095265E-04 28 1.7809227E-02 6.4390900E-10 -6.9270833E-09 5.5505142E-08 -9.7678008E-07 -1.8832936E-04 2p- 3p- 4p- 5p- 1 4.6140127E+05 -1.6301995E-05 6.8251242E-06 -2.1938421E-06 4.8795239E-07 2 6.8058909E+04 -7.5061336E-05 3.1414038E-05 -1.0103652E-05 2.2517792E-06 3 1.5382833E+04 -2.7936137E-04 1.1727182E-04 -3.7706221E-05 8.3842012E-06 4 4.5241006E+03 -8.8718742E-04 3.7274985E-04 -1.1995924E-04 2.6738920E-05 5 1.5943901E+03 -2.4309155E-03 1.0289584E-03 -3.3123728E-04 7.3656594E-05 6 6.3552553E+02 -5.7681554E-03 2.4677853E-03 -7.9633555E-04 1.7756241E-04 7 2.7617725E+02 -1.1601318E-02 5.1053567E-03 -1.6528933E-03 3.6766049E-04 8 1.2777312E+02 -1.8633572E-02 8.5349484E-03 -2.7828282E-03 6.2136688E-04 9 6.1675744E+01 -2.1700064E-02 1.0563298E-02 -3.4748272E-03 7.7297167E-04 10 3.0705209E+01 -1.5306025E-02 7.2063164E-03 -2.3586687E-03 5.2955770E-04 11 1.5446903E+01 -4.7516111E-03 -2.2843747E-03 1.1338568E-03 -2.6745937E-04 12 7.9087138E+00 -3.9891658E-04 -9.0113306E-03 3.7483704E-03 -8.4295281E-04 13 4.0664446E+00 -1.6694703E-05 -7.5171354E-03 3.6683115E-03 -8.6640537E-04 14 2.0984056E+00 2.1059036E-05 -2.3132458E-03 5.5320666E-04 -8.1508753E-05 15 1.0299527E+00 7.0965461E-06 -1.8417411E-04 -2.8852696E-03 7.3500249E-04 16 4.9455618E-01 6.6569093E-06 -3.2676485E-06 -3.0075623E-03 9.0455787E-04 17 2.3358652E-01 3.5588721E-06 -7.6038432E-07 -1.0516175E-03 4.2118082E-04 18 8.2875835E-02 2.4931769E-06 -5.5459747E-08 -6.1398103E-05 -6.6581839E-04 19 3.6997489E-02 2.8450535E-07 -4.0836534E-08 5.2137914E-06 -9.2445891E-04 20 1.6053675E-02 1.0553568E-06 -7.5565433E-08 -1.3959249E-06 -2.7745537E-04 2p+ 3p+ 4p+ 5p+ 1 4.6140127E+05 -4.5687918E-06 1.9190418E-06 -6.1478156E-07 1.3736839E-07 2 6.8058909E+04 -3.6023904E-05 1.5083799E-05 -4.8377783E-06 1.0854658E-06 3 1.5382833E+04 -1.8266528E-04 7.6738529E-05 -2.4593859E-05 5.5008143E-06 4 4.5241006E+03 -6.8550711E-04 2.8801280E-04 -9.2398721E-05 2.0720521E-05 5 1.5943901E+03 -2.0644825E-03 8.7376992E-04 -2.8036872E-04 6.2732182E-05 6 6.3552553E+02 -5.1879732E-03 2.2188017E-03 -7.1366016E-04 1.6006184E-04 7 2.7617725E+02 -1.0848985E-02 4.7703098E-03 -1.5392804E-03 3.4455833E-04 8 1.2777312E+02 -1.7983736E-02 8.2282614E-03 -2.6735748E-03 6.0035351E-04 9 6.1675744E+01 -2.1595656E-02 1.0505907E-02 -3.4442295E-03 7.7130057E-04 10 3.0705209E+01 -1.5830582E-02 7.6145832E-03 -2.4941819E-03 5.6244175E-04 11 1.5446903E+01 -5.2131309E-03 -1.6508261E-03 8.8369948E-04 -2.1044519E-04 12 7.9087138E+00 -5.1606947E-04 -8.6940739E-03 3.5908982E-03 -8.1396785E-04 13 4.0664446E+00 -4.6898036E-05 -7.6492014E-03 3.7006591E-03 -8.7428483E-04 14 2.0984056E+00 5.8806418E-06 -2.5022441E-03 7.6165671E-04 -1.3996095E-04 15 1.0299527E+00 -3.4023630E-06 -2.1653801E-04 -2.7252293E-03 7.0016720E-04 16 4.9455618E-01 1.2787793E-06 -3.2758997E-06 -3.0176113E-03 8.9465028E-04 17 2.3358652E-01 -3.8404258E-07 -5.6999024E-07 -1.1328570E-03 4.6958730E-04 18 8.2875835E-02 9.5438767E-08 1.6099581E-07 -7.4452890E-05 -6.1769145E-04 19 3.6997489E-02 -3.6131772E-08 -2.1890215E-08 6.8099280E-06 -9.3011737E-04 20 1.6053675E-02 7.3417377E-09 8.0823764E-09 -1.8711814E-06 -2.9554204E-04 3d- 1 1.6461404E+03 -5.2336397E-05 2 4.7148844E+02 -2.8715077E-04 3 1.7863389E+02 -1.0542297E-03 4 7.7795370E+01 -2.8171006E-03 5 3.6541342E+01 -5.6863765E-03 6 1.8039216E+01 -8.5874960E-03 7 9.0955131E+00 -9.1911877E-03 8 4.5961975E+00 -6.8857158E-03 9 2.3012778E+00 -3.0879756E-03 10 1.1030875E+00 -6.0863175E-04 11 4.5912254E-01 -2.5801082E-05 3d+ 1 1.6461404E+03 -4.6991175E-05 2 4.7148844E+02 -2.7013167E-04 3 1.7863389E+02 -1.0148539E-03 4 7.7795370E+01 -2.7498315E-03 5 3.6541342E+01 -5.5985102E-03 6 1.8039216E+01 -8.5046820E-03 7 9.0955131E+00 -9.1583687E-03 8 4.5961975E+00 -6.9189219E-03 9 2.3012778E+00 -3.1400864E-03 10 1.1030875E+00 -6.2928325E-04 11 4.5912254E-01 -2.7875247E-05 Spin-free Dirac-Hartree-Fock basis sets ======================================= ** Rb 85 ** Large component functions ------------------------- 1s 2s 3s 4s 5s 1 8.0876723E+07 6.7884942E-06 -2.2122588E-06 8.9895826E-07 -3.0400191E-07 6.4327879E-08 2 1.8337117E+07 1.9989280E-05 -6.5226905E-06 2.6509056E-06 -8.9626398E-07 1.8965980E-07 3 5.1834778E+06 5.2225732E-05 -1.7073029E-05 6.9406054E-06 -2.3475380E-06 4.9674290E-07 4 1.6287400E+06 1.3015226E-04 -4.2644834E-05 1.7340469E-05 -5.8624098E-06 1.2405911E-06 5 5.5864295E+05 3.2302505E-04 -1.0615924E-04 4.3186906E-05 -1.4611736E-05 3.0918186E-06 6 2.0549907E+05 8.0257769E-04 -2.6451588E-04 1.0763849E-04 -3.6385379E-05 7.7001774E-06 7 8.0313505E+04 1.9937266E-03 -6.5964509E-04 2.6859516E-04 -9.0915805E-05 1.9237116E-05 8 3.3072943E+04 4.9109879E-03 -1.6315677E-03 6.6460228E-04 -2.2461925E-04 4.7538961E-05 9 1.4254527E+04 1.1861770E-02 -3.9723305E-03 1.6201011E-03 -5.4872867E-04 1.1610412E-04 10 6.3936999E+03 2.7698681E-02 -9.3982702E-03 3.8388842E-03 -1.2974936E-03 2.7463457E-04 11 2.9708241E+03 6.1228491E-02 -2.1363648E-02 8.7614240E-03 -2.9715684E-03 6.2876506E-04 12 1.4240702E+03 1.2406687E-01 -4.5592657E-02 1.8823616E-02 -6.3692974E-03 1.3485356E-03 13 7.0151185E+02 2.1764599E-01 -8.8641057E-02 3.7133063E-02 -1.2648680E-02 2.6770575E-03 14 3.5400453E+02 2.9850337E-01 -1.4606679E-01 6.2804589E-02 -2.1358785E-02 4.5264547E-03 15 1.8234404E+02 2.6663372E-01 -1.7433382E-01 7.8537626E-02 -2.7174174E-02 5.7557882E-03 16 9.5228240E+01 1.1588434E-01 -5.8867050E-02 2.7417123E-02 -9.1535470E-03 1.9526942E-03 17 4.8701443E+01 1.4404397E-02 2.8271097E-01 -1.6764042E-01 5.9536467E-02 -1.2707237E-02 18 2.5879377E+01 2.7122315E-04 5.2963060E-01 -4.3028562E-01 1.6537926E-01 -3.5409440E-02 19 1.3780659E+01 8.6365972E-05 3.1173507E-01 -3.1644871E-01 1.2113463E-01 -2.6116611E-02 20 6.9980320E+00 -6.2524238E-05 4.9640112E-02 2.9401313E-01 -1.2848010E-01 2.8042097E-02 21 3.6744334E+00 -2.6869642E-05 9.6475683E-04 6.8717705E-01 -4.4099896E-01 1.0090276E-01 22 1.9128809E+00 4.3925584E-07 1.0348100E-03 3.3161981E-01 -3.5898248E-01 8.6964597E-02 23 8.2937866E-01 1.6848471E-08 -2.9951571E-04 2.5182228E-02 3.6587437E-01 -1.0747730E-01 24 4.0356987E-01 1.9194892E-06 7.8651735E-05 -1.4801333E-03 6.9910989E-01 -2.1043215E-01 25 1.8841003E-01 -1.7912192E-07 -4.6726795E-05 9.0604702E-04 2.6057426E-01 -2.3904137E-01 26 3.7643908E-02 1.4962771E-07 1.4202971E-05 -1.9706839E-04 5.1835555E-03 5.7209500E-01 27 1.8994387E-02 -1.4411286E-07 -1.3274394E-05 1.7970993E-04 -2.5667814E-03 4.9889207E-01 28 1.0189636E-02 5.1569993E-08 4.9139605E-06 -6.6863487E-05 8.3446403E-04 8.6578315E-02 2p 3p 4p 5p 1 3.8177975E+05 2.3598986E-05 -9.7557730E-06 2.9089969E-06 -4.4804046E-07 2 5.6606014E+04 9.6252061E-05 -3.9819220E-05 1.1878951E-05 -1.8300807E-06 3 1.2943068E+04 4.2834642E-04 -1.7773223E-04 5.3001714E-05 -8.1610918E-06 4 3.8563199E+03 1.9841226E-03 -8.2494032E-04 2.4635428E-04 -3.7964679E-05 5 1.3733811E+03 8.4338557E-03 -3.5335071E-03 1.0549724E-03 -1.6243563E-04 6 5.5164541E+02 3.0695007E-02 -1.3011740E-02 3.8967458E-03 -6.0066437E-04 7 2.4107262E+02 9.2029554E-02 -4.0162554E-02 1.2059053E-02 -1.8572805E-03 8 1.1194688E+02 2.1337487E-01 -9.7015029E-02 2.9354622E-02 -4.5287469E-03 9 5.4141383E+01 3.4954037E-01 -1.6901848E-01 5.1528988E-02 -7.9400847E-03 10 2.6958587E+01 3.3516910E-01 -1.5419660E-01 4.6711056E-02 -7.2210621E-03 11 1.3548513E+01 1.3833546E-01 9.1936819E-02 -3.9784800E-02 6.3108881E-03 12 6.8357453E+00 1.6514473E-02 4.1441395E-01 -1.5810817E-01 2.4641403E-02 13 3.4539746E+00 1.8158989E-03 4.5171569E-01 -2.0618764E-01 3.2965233E-02 14 1.7375246E+00 -1.6233249E-04 1.7170265E-01 -1.5865691E-02 8.4576855E-04 15 8.1733339E-01 1.7550614E-04 1.4980534E-02 3.7200711E-01 -6.4336653E-02 16 3.7281302E-01 -8.9643727E-05 5.3942762E-04 5.1563474E-01 -9.7838121E-02 17 1.6544610E-01 3.3140166E-05 5.5646358E-06 2.4995495E-01 -8.1494624E-02 18 4.3655379E-02 -1.2874779E-05 1.5053539E-06 1.8040877E-02 2.7342135E-01 19 1.9386638E-02 9.3756423E-06 -7.9027782E-06 -6.4573074E-03 6.0844160E-01 20 8.9877602E-03 -3.3838588E-06 2.5017109E-06 2.1796854E-03 2.2411961E-01 3d 1 1.4506519E+03 1.6082721E-04 2 4.1722253E+02 1.5296919E-03 3 1.5838042E+02 8.8767103E-03 4 6.8982028E+01 3.5391088E-02 5 3.2360447E+01 1.0218632E-01 6 1.5939273E+01 2.1598163E-01 7 8.0007507E+00 3.1707304E-01 8 4.0162313E+00 3.3237111E-01 9 1.9920387E+00 2.0354975E-01 10 9.4011123E-01 6.3346710E-02 Pseudo-large component functions -------------------------------- 1s 2s 3s 4s 5s 1 8.0876723E+07 3.0438193E-07 -9.9092988E-08 4.0262907E-08 -1.3620693E-08 2.8820240E-09 2 1.8337117E+07 2.3840675E-06 -7.7595656E-07 3.1524308E-07 -1.0654193E-07 2.2546417E-08 3 5.1834778E+06 1.0645337E-05 -3.4661044E-06 1.4083647E-06 -4.7648369E-07 1.0081874E-07 4 1.6287400E+06 4.1706550E-05 -1.3577006E-05 5.5158956E-06 -1.8638964E-06 3.9444729E-07 5 5.5864295E+05 1.4527668E-04 -4.7326194E-05 1.9231433E-05 -6.5076053E-06 1.3769077E-06 6 2.0549907E+05 4.6687617E-04 -1.5212723E-04 6.1810903E-05 -2.0883238E-05 4.4195448E-06 7 8.0313505E+04 1.3932910E-03 -4.5487434E-04 1.8489969E-04 -6.2583280E-05 1.3241316E-05 8 3.3072943E+04 3.9018881E-03 -1.2770797E-03 5.1918824E-04 -1.7538501E-04 3.7118625E-05 9 1.4254527E+04 1.0281608E-02 -3.3894195E-03 1.3795758E-03 -4.6717806E-04 9.8843441E-05 10 6.3936999E+03 2.5452723E-02 -8.4986140E-03 3.4642058E-03 -1.1703395E-03 2.4771527E-04 11 2.9708241E+03 5.8468687E-02 -2.0081346E-02 8.2190726E-03 -2.7869464E-03 5.8967262E-04 12 1.4240702E+03 1.2146111E-01 -4.3964003E-02 1.8116668E-02 -6.1278723E-03 1.2973873E-03 13 7.0151185E+02 2.1644803E-01 -8.6903492E-02 3.6342175E-02 -1.2376338E-02 2.6193228E-03 14 3.5400453E+02 2.9975996E-01 -1.4475468E-01 6.2146635E-02 -2.1129459E-02 4.4777541E-03 15 1.8234404E+02 2.6925838E-01 -1.7403107E-01 7.8319495E-02 -2.7094405E-02 5.7387856E-03 16 9.5228240E+01 1.1735457E-01 -5.9600349E-02 2.7828101E-02 -9.3000202E-03 1.9838459E-03 17 4.8701443E+01 1.4601352E-02 2.8201652E-01 -1.6685835E-01 5.9235304E-02 -1.2642597E-02 18 2.5879377E+01 2.6967451E-04 5.3007564E-01 -4.2992509E-01 1.6520631E-01 -3.5371578E-02 19 1.3780659E+01 8.8069086E-05 3.1223627E-01 -3.1663445E-01 1.2121064E-01 -2.6133112E-02 20 6.9980320E+00 -6.3812500E-05 4.9741168E-02 2.9383486E-01 -1.2835313E-01 2.8013453E-02 21 3.6744334E+00 -2.6337234E-05 9.5410902E-04 6.8727729E-01 -4.4094041E-01 1.0088618E-01 22 1.9128809E+00 3.6444401E-08 1.0434218E-03 3.3171114E-01 -3.5900747E-01 8.6971129E-02 23 8.2937866E-01 3.2710517E-07 -3.0503423E-04 2.5191374E-02 3.6585529E-01 -1.0746886E-01 24 4.0356987E-01 1.6927960E-06 8.2684074E-05 -1.4821650E-03 6.9912703E-01 -2.1043190E-01 25 1.8841003E-01 -5.8592194E-08 -4.8752733E-05 9.0697384E-04 2.6058095E-01 -2.3904156E-01 26 3.7643908E-02 4.8115540E-08 1.5840033E-05 -1.9771158E-04 5.1848767E-03 5.7209253E-01 27 1.8994387E-02 -6.1528899E-09 -1.5472408E-05 1.8055128E-04 -2.5684198E-03 4.9889526E-01 28 1.0189636E-02 -2.2653324E-08 6.0861786E-06 -6.7303785E-05 8.3531531E-04 8.6577418E-02 2p 3p 4p 5p 1 3.8177975E+05 1.7438122E-06 -7.2253323E-07 2.1532944E-07 -3.3145011E-08 2 5.6606014E+04 2.7145063E-05 -1.1232650E-05 3.3532137E-06 -5.1683914E-07 3 1.2943068E+04 2.5028448E-04 -1.0387598E-04 3.0967830E-05 -4.7672488E-06 4 3.8563199E+03 1.5947839E-03 -6.6238781E-04 1.9781024E-04 -3.0486533E-05 5 1.3733811E+03 7.6869018E-03 -3.2169998E-03 9.6026798E-04 -1.4784595E-04 6 5.5164541E+02 2.9458502E-02 -1.2472125E-02 3.7346059E-03 -5.7567628E-04 7 2.4107262E+02 9.0344575E-02 -3.9383998E-02 1.1823328E-02 -1.8209395E-03 8 1.1194688E+02 2.1164705E-01 -9.6144656E-02 2.9088063E-02 -4.4876130E-03 9 5.4141383E+01 3.4836189E-01 -1.6834952E-01 5.1320884E-02 -7.9079551E-03 10 2.6958587E+01 3.3464930E-01 -1.5398038E-01 4.6650929E-02 -7.2118428E-03 11 1.3548513E+01 1.3785335E-01 9.1878789E-02 -3.9739134E-02 6.3035154E-03 12 6.8357453E+00 1.5971378E-02 4.1440834E-01 -1.5807133E-01 2.4635345E-02 13 3.4539746E+00 1.3320036E-03 4.5180722E-01 -2.0619066E-01 3.2965345E-02 14 1.7375246E+00 -5.7675890E-04 1.7177592E-01 -1.5905957E-02 8.5265328E-04 15 8.1733339E-01 -2.2726726E-04 1.5015188E-02 3.7197090E-01 -6.4330224E-02 16 3.7281302E-01 -3.7551387E-04 5.6429741E-04 5.1561731E-01 -9.7834247E-02 17 1.6544610E-01 -3.1661670E-04 3.3838949E-05 2.4993482E-01 -8.1491271E-02 18 4.3655379E-02 -3.8527728E-04 3.2788986E-05 1.8015098E-02 2.7342348E-01 19 1.9386638E-02 5.0737252E-05 -1.1834026E-05 -6.4543342E-03 6.0844139E-01 20 8.9877602E-03 -3.2617283E-04 2.9492249E-05 2.1571631E-03 2.2412218E-01 3d 1 1.4506519E+03 1.4004783E-04 2 4.1722253E+02 1.4656156E-03 3 1.5838042E+02 8.7199590E-03 4 6.8982028E+01 3.5122846E-02 5 3.2360447E+01 1.0183621E-01 6 1.5939273E+01 2.1565856E-01 7 8.0007507E+00 3.1685886E-01 8 4.0162313E+00 3.3225710E-01 9 1.9920387E+00 2.0351651E-01 10 9.4011123E-01 6.3289750E-02 Foldy-Wouthuysen functions -------------------------- 1s 2s 3s 4s 5s 1 8.0876723E+07 2.0229773E-05 -6.6632397E-06 2.7106347E-06 -9.1840345E-07 1.9422297E-07 2 1.8337117E+07 5.4353364E-05 -1.7897936E-05 7.2683770E-06 -2.4536059E-06 5.1945082E-07 3 5.1834778E+06 1.2379241E-04 -4.0819132E-05 1.6623354E-05 -5.6378408E-06 1.1919739E-06 4 1.6287400E+06 2.6502499E-04 -8.7279440E-05 3.5461223E-05 -1.1959931E-05 2.5327846E-06 5 5.5864295E+05 5.5589373E-04 -1.8325719E-04 7.4730029E-05 -2.5353677E-05 5.3602203E-06 6 2.0549907E+05 1.1736875E-03 -3.8605158E-04 1.5702561E-04 -5.2938488E-05 1.1212782E-05 7 8.0313505E+04 2.5463233E-03 -8.3891025E-04 3.4234537E-04 -1.1612679E-04 2.4553065E-05 8 3.3072943E+04 5.7058859E-03 -1.8824544E-03 7.6649076E-04 -2.5851852E-04 5.4752755E-05 9 1.4254527E+04 1.3019568E-02 -4.3340187E-03 1.7695303E-03 -6.0007647E-04 1.2692086E-04 10 6.3936999E+03 2.9432763E-02 -9.9374901E-03 4.0576216E-03 -1.3701068E-03 2.9010909E-04 11 2.9708241E+03 6.3752830E-02 -2.2187751E-02 9.1032164E-03 -3.0888417E-03 6.5343793E-04 12 1.4240702E+03 1.2729865E-01 -4.6741064E-02 1.9295608E-02 -6.5260096E-03 1.3818810E-03 13 7.0151185E+02 2.2083533E-01 -9.0038450E-02 3.7733738E-02 -1.2857188E-02 2.7210483E-03 14 3.5400453E+02 3.0028398E-01 -1.4734420E-01 6.3389080E-02 -2.1555557E-02 4.5684715E-03 15 1.8234404E+02 2.6636920E-01 -1.7494702E-01 7.8877296E-02 -2.7299591E-02 5.7821867E-03 16 9.5228240E+01 1.1500362E-01 -5.8341774E-02 2.7238414E-02 -9.0901888E-03 1.9396782E-03 17 4.8701443E+01 1.4109562E-02 2.8373722E-01 -1.6821333E-01 5.9737107E-02 -1.2750367E-02 18 2.5879377E+01 1.9938507E-04 5.3002919E-01 -4.3078634E-01 1.6558634E-01 -3.5453896E-02 19 1.3780659E+01 7.4081095E-05 3.1152054E-01 -3.1633664E-01 1.2109516E-01 -2.6108173E-02 20 6.9980320E+00 -7.1491156E-05 4.9556177E-02 2.9427083E-01 -1.2857868E-01 2.8063056E-02 21 3.6744334E+00 -2.7449577E-05 9.4134095E-04 6.8725857E-01 -4.4108125E-01 1.0092280E-01 22 1.9128809E+00 -1.6669166E-06 1.0365533E-03 3.3157123E-01 -3.5896413E-01 8.6960676E-02 23 8.2937866E-01 -2.1100086E-07 -3.0189854E-04 2.5174222E-02 3.6590777E-01 -1.0748563E-01 24 4.0356987E-01 1.4576317E-06 7.9447838E-05 -1.4848865E-03 6.9911481E-01 -2.1043490E-01 25 1.8841003E-01 -1.9141669E-07 -4.7347642E-05 9.0733480E-04 2.6056943E-01 -2.3904077E-01 26 3.7643908E-02 1.0405777E-07 1.4225331E-05 -1.9741785E-04 5.1836193E-03 5.7209683E-01 27 1.8994387E-02 -1.2659082E-07 -1.3341929E-05 1.8001112E-04 -2.5676095E-03 4.9889169E-01 28 1.0189636E-02 2.9303982E-08 4.9392704E-06 -6.6984730E-05 8.3473462E-04 8.6578201E-02 2p 3p 4p 5p 1 3.8177975E+05 2.5104610E-05 -1.0336691E-05 3.0770837E-06 -4.7350706E-07 2 5.6606014E+04 1.0265576E-04 -4.2325066E-05 1.2639254E-05 -1.9488417E-06 3 1.2943068E+04 4.4812421E-04 -1.8546336E-04 5.5243728E-05 -8.5011934E-06 4 3.8563199E+03 2.0417415E-03 -8.4761130E-04 2.5319815E-04 -3.9030584E-05 5 1.3733811E+03 8.5994140E-03 -3.5999448E-03 1.0744924E-03 -1.6541693E-04 6 5.5164541E+02 3.1075767E-02 -1.3169147E-02 3.9441211E-03 -6.0800483E-04 7 2.4107262E+02 9.2695910E-02 -4.0452808E-02 1.2145752E-02 -1.8705755E-03 8 1.1194688E+02 2.1418344E-01 -9.7397079E-02 2.9471655E-02 -4.5468838E-03 9 5.4141383E+01 3.5011235E-01 -1.6934097E-01 5.1629391E-02 -7.9554985E-03 10 2.6958587E+01 3.3524681E-01 -1.5426044E-01 4.6733224E-02 -7.2246135E-03 11 1.3548513E+01 1.3823079E-01 9.2108870E-02 -3.9846303E-02 6.3205841E-03 12 6.8357453E+00 1.6486986E-02 4.1454648E-01 -1.5815787E-01 2.4649078E-02 13 3.4539746E+00 1.8118440E-03 4.5173507E-01 -2.0620859E-01 3.2968833E-02 14 1.7375246E+00 -1.6232003E-04 1.7168187E-01 -1.5849423E-02 8.4296962E-04 15 8.1733339E-01 1.7508180E-04 1.4977482E-02 3.7202356E-01 -6.4339302E-02 16 3.7281302E-01 -8.9509915E-05 5.3851181E-04 5.1563807E-01 -9.7839188E-02 17 1.6544610E-01 3.3075771E-05 5.7179996E-06 2.4995335E-01 -8.1494591E-02 18 4.3655379E-02 -1.2857022E-05 1.4260095E-06 1.8040696E-02 2.7342210E-01 19 1.9386638E-02 9.3609608E-06 -7.8478525E-06 -6.4574595E-03 6.0844195E-01 20 8.9877602E-03 -3.3788424E-06 2.4849371E-06 2.1797396E-03 2.2411948E-01 3d 1 1.4506519E+03 1.6410854E-04 2 4.1722253E+02 1.5445625E-03 3 1.5838042E+02 8.9237373E-03 4 6.8982028E+01 3.5492326E-02 5 3.2360447E+01 1.0233538E-01 6 1.5939273E+01 2.1613506E-01 7 8.0007507E+00 3.1716539E-01 8 4.0162313E+00 3.3240596E-01 9 1.9920387E+00 2.0354780E-01 10 9.4011123E-01 6.3344269E-02 ** Sr 88 ** Large component functions ------------------------- 1s 2s 3s 4s 5s 1 8.2681877E+07 7.1763810E-06 -2.3486551E-06 9.6290958E-07 -3.4235020E-07 8.8596298E-08 2 1.9338972E+07 2.0640803E-05 -6.7641259E-06 2.7735571E-06 -9.8594813E-07 2.5511734E-07 3 5.6183734E+06 5.2705651E-05 -1.7303272E-05 7.0971031E-06 -2.5236747E-06 6.5314603E-07 4 1.8035038E+06 1.2826007E-04 -4.2204331E-05 1.7314396E-05 -6.1548303E-06 1.5924709E-06 5 6.2926783E+05 3.1092298E-04 -1.0262039E-04 4.2121409E-05 -1.4981970E-05 3.8779299E-06 6 2.3462899E+05 7.5498809E-04 -2.4992124E-04 1.0260727E-04 -3.6472257E-05 9.4354917E-06 7 9.2683033E+04 1.8377302E-03 -6.1071504E-04 2.5091014E-04 -8.9278266E-05 2.3113072E-05 8 3.8485840E+04 4.4504910E-03 -1.4850201E-03 6.1029819E-04 -2.1691636E-04 5.6107514E-05 9 1.6699529E+04 1.0606307E-02 -3.5656478E-03 1.4672695E-03 -5.2236036E-04 1.3526575E-04 10 7.5330396E+03 2.4546185E-02 -8.3508266E-03 3.4406532E-03 -1.2230463E-03 3.1629566E-04 11 3.5169870E+03 5.4119045E-02 -1.8879160E-02 7.8081802E-03 -2.7830862E-03 7.2095396E-04 12 1.6927943E+03 1.1037634E-01 -4.0319576E-02 1.6772127E-02 -5.9689078E-03 1.5434344E-03 13 8.3708318E+02 1.9786278E-01 -7.9173133E-02 3.3373589E-02 -1.1940447E-02 3.0958471E-03 14 4.2399424E+02 2.8530734E-01 -1.3440210E-01 5.7957273E-02 -2.0729586E-02 5.3601880E-03 15 2.1918372E+02 2.8219136E-01 -1.7429667E-01 7.8483124E-02 -2.8456579E-02 7.4009965E-03 16 1.1469893E+02 1.4816780E-01 -9.8322215E-02 4.6407528E-02 -1.6675775E-02 4.2822201E-03 17 5.8385829E+01 2.5337766E-02 2.0425482E-01 -1.1796367E-01 4.3839417E-02 -1.1323833E-02 18 3.1145807E+01 -1.8159857E-04 5.1414076E-01 -3.9370126E-01 1.5744873E-01 -4.1546159E-02 19 1.6643432E+01 5.8731224E-04 3.7988854E-01 -3.9290872E-01 1.6079221E-01 -4.1999614E-02 20 8.6101213E+00 -3.1687022E-04 8.1445953E-02 1.5162290E-01 -6.9277943E-02 1.7582141E-02 21 4.5189630E+00 1.1581337E-04 2.3494600E-03 6.8526638E-01 -4.2397555E-01 1.2036041E-01 22 2.3536520E+00 -8.1282526E-05 1.5923790E-03 4.3471250E-01 -4.6975111E-01 1.3890671E-01 23 1.0812883E+00 4.1054700E-05 -4.9271384E-04 4.7388596E-02 2.1652458E-01 -7.6775708E-02 24 5.4944647E-01 -2.0417690E-05 1.7164238E-04 -2.2042602E-03 7.4444719E-01 -2.9445349E-01 25 2.6468736E-01 8.4016545E-06 -9.4628196E-05 1.3888320E-03 3.6523667E-01 -3.1073137E-01 26 7.2352426E-02 -3.2360153E-06 3.2034452E-05 -2.9432885E-04 1.3404039E-02 3.6589278E-01 27 3.6862519E-02 2.3707119E-06 -2.2815611E-05 1.9484971E-04 -5.1203224E-03 6.1895207E-01 28 1.7809227E-02 -7.1731217E-07 7.2361531E-06 -6.5322660E-05 1.1550571E-03 2.2335119E-01 2p 3p 4p 5p 1 4.6140127E+05 2.2478621E-05 -9.4023222E-06 3.0160404E-06 -6.7393821E-07 2 6.8058909E+04 8.9406436E-05 -3.7421373E-05 1.2007326E-05 -2.6845056E-06 3 1.5382833E+04 3.8456216E-04 -1.6144155E-04 5.1802174E-05 -1.1568476E-05 4 4.5241006E+03 1.7508403E-03 -7.3639357E-04 2.3650008E-04 -5.2907737E-05 5 1.5943901E+03 7.4454468E-03 -3.1549685E-03 1.0136126E-03 -2.2631669E-04 6 6.3552553E+02 2.7395211E-02 -1.1733452E-02 3.7786120E-03 -8.4566374E-04 7 2.7617725E+02 8.3587459E-02 -3.6807808E-02 1.1892039E-02 -2.6560232E-03 8 1.2777312E+02 1.9920970E-01 -9.1269217E-02 2.9692878E-02 -6.6539184E-03 9 6.1675744E+01 3.3899734E-01 -1.6506900E-01 5.4180491E-02 -1.2104454E-02 10 3.0705209E+01 3.4700562E-01 -1.6581724E-01 5.4301705E-02 -1.2224715E-02 11 1.5446903E+01 1.5827160E-01 5.8036965E-02 -3.0165096E-02 7.1581856E-03 12 7.9087138E+00 2.1324557E-02 3.8362561E-01 -1.5884609E-01 3.5906006E-02 13 4.0664446E+00 2.7481284E-03 4.6233625E-01 -2.2439143E-01 5.2997876E-02 14 2.0984056E+00 -4.8711342E-04 2.0629913E-01 -5.8653051E-02 1.0213802E-02 15 1.0299527E+00 3.9994350E-04 2.4762353E-02 3.3563710E-01 -8.5967862E-02 16 4.9455618E-01 -2.1652077E-04 5.4352588E-04 5.2558355E-01 -1.5652161E-01 17 2.3358652E-01 9.4589736E-05 1.3459006E-04 2.8045108E-01 -1.1510359E-01 18 8.2875835E-02 -3.9478171E-05 -6.4848490E-05 2.9796555E-02 2.6975741E-01 19 3.6997489E-02 2.2380711E-05 1.3133979E-05 -3.9797062E-03 5.9165498E-01 20 1.6053675E-02 -6.9138896E-06 -7.5890019E-06 1.6773859E-03 2.8004704E-01 3d 1 1.6461404E+03 1.4619384E-04 2 4.7148844E+02 1.3859742E-03 3 1.7863389E+02 8.1489044E-03 4 7.7795370E+01 3.2894071E-02 5 3.6541342E+01 9.6921124E-02 6 1.8039216E+01 2.0859787E-01 7 9.0955131E+00 3.1528010E-01 8 4.5961975E+00 3.3379970E-01 9 2.3012778E+00 2.1304737E-01 10 1.1030875E+00 6.1269041E-02 11 4.5912254E-01 4.1713407E-03 Pseudo-large component functions -------------------------------- 1s 2s 3s 4s 5s 1 8.2681877E+07 3.0572269E-07 -9.9952934E-08 4.0975932E-08 -1.4572471E-08 3.7720189E-09 2 1.9338972E+07 2.3477790E-06 -7.6740206E-07 3.1454170E-07 -1.1177887E-07 2.8917390E-08 3 5.6183734E+06 1.0172136E-05 -3.3261223E-06 1.3635941E-06 -4.8497575E-07 1.2554021E-07 4 1.8035038E+06 3.8981783E-05 -1.2744080E-05 5.2235239E-06 -1.8560608E-06 4.8012092E-07 5 6.2926783E+05 1.3319591E-04 -4.3574618E-05 1.7865713E-05 -6.3549796E-06 1.6451983E-06 6 2.3462899E+05 4.2173717E-04 -1.3799850E-04 5.6567760E-05 -2.0097646E-05 5.1982699E-06 7 9.2683033E+04 1.2439602E-03 -4.0778377E-04 1.6724335E-04 -5.9501873E-05 1.5405951E-05 8 3.8485840E+04 3.4534437E-03 -1.1346607E-03 4.6535567E-04 -1.6531884E-04 4.2754490E-05 9 1.6699529E+04 9.0401058E-03 -2.9896995E-03 1.2276705E-03 -4.3695931E-04 1.1315621E-04 10 7.5330396E+03 2.2298099E-02 -7.4591343E-03 3.0664935E-03 -1.0895487E-03 2.8173886E-04 11 3.5169870E+03 5.1291506E-02 -1.7596779E-02 7.2623094E-03 -2.5877777E-03 6.7036316E-04 12 1.6927943E+03 1.0755550E-01 -3.8661241E-02 1.6049351E-02 -5.7094813E-03 1.4762345E-03 13 8.3708318E+02 1.9625114E-01 -7.7340311E-02 3.2539996E-02 -1.1638996E-02 3.0176444E-03 14 4.2399424E+02 2.8613966E-01 -1.3289342E-01 5.7211623E-02 -2.0456905E-02 5.2894127E-03 15 2.1918372E+02 2.8487696E-01 -1.7374169E-01 7.8135928E-02 -2.8325204E-02 7.3666721E-03 16 1.1469893E+02 1.5009369E-01 -9.8946820E-02 4.6726871E-02 -1.6793934E-02 4.3130407E-03 17 5.8385829E+01 2.5705119E-02 2.0337149E-01 -1.1714297E-01 4.3512658E-02 -1.1238199E-02 18 3.1145807E+01 -1.9060488E-04 5.1441780E-01 -3.9318063E-01 1.5720052E-01 -4.1479477E-02 19 1.6643432E+01 5.9601688E-04 3.8050524E-01 -3.9302956E-01 1.6083278E-01 -4.2010377E-02 20 8.6101213E+00 -3.2191038E-04 8.1614761E-02 1.5137917E-01 -6.9124796E-02 1.7540340E-02 21 4.5189630E+00 1.1839237E-04 2.3412361E-03 6.8532900E-01 -4.2388240E-01 1.2032900E-01 22 2.3536520E+00 -8.2771632E-05 1.6023821E-03 4.3483889E-01 -4.6976968E-01 1.3891168E-01 23 1.0812883E+00 4.1912998E-05 -4.9949399E-04 4.7406259E-02 2.1649072E-01 -7.6760197E-02 24 5.4944647E-01 -2.0924996E-05 1.7662981E-04 -2.2068743E-03 7.4446551E-01 -2.9445040E-01 25 2.6468736E-01 8.6225784E-06 -9.7273905E-05 1.3900498E-03 3.6524893E-01 -3.1073195E-01 26 7.2352426E-02 -3.3575390E-06 3.4011197E-05 -2.9507737E-04 1.3406207E-02 3.6588947E-01 27 3.6862519E-02 2.4837308E-06 -2.4910985E-05 1.9561420E-04 -5.1222183E-03 6.1895512E-01 28 1.7809227E-02 -7.6346383E-07 8.2041082E-06 -6.5665923E-05 1.1558800E-03 2.2335106E-01 2p 3p 4p 5p 1 4.6140127E+05 1.4625816E-06 -6.1326259E-07 1.9669181E-07 -4.3892196E-08 2 6.8058909E+04 2.2562932E-05 -9.4463723E-06 3.0323285E-06 -6.7867593E-07 3 1.5382833E+04 2.1041777E-04 -8.8375773E-05 2.8353330E-05 -6.3282992E-06 4 4.5241006E+03 1.3658164E-03 -5.7386250E-04 1.8429049E-04 -4.1237601E-05 5 1.5943901E+03 6.6983268E-03 -2.8351535E-03 9.1067607E-04 -2.0330839E-04 6 6.3552553E+02 2.6139085E-02 -1.1180677E-02 3.5999760E-03 -8.0571085E-04 7 2.7617725E+02 8.1836686E-02 -3.5994195E-02 1.1627075E-02 -2.5967433E-03 8 1.2777312E+02 1.9735343E-01 -9.0331313E-02 2.9383921E-02 -6.5846939E-03 9 6.1675744E+01 3.3767138E-01 -1.6431376E-01 5.3927493E-02 -1.2047742E-02 10 3.0705209E+01 3.4641152E-01 -1.6553897E-01 5.4215238E-02 -1.2205422E-02 11 1.5446903E+01 1.5778206E-01 5.7980810E-02 -3.0114840E-02 7.1461742E-03 12 7.9087138E+00 2.0758947E-02 3.8360358E-01 -1.5879680E-01 3.5894122E-02 13 4.0664446E+00 2.2388820E-03 4.6242534E-01 -2.2438672E-01 5.2995843E-02 14 2.0984056E+00 -9.2446931E-04 2.0638616E-01 -5.8699005E-02 1.0225496E-02 15 1.0299527E+00 -9.4326917E-06 2.4798818E-02 3.3559354E-01 -8.5956133E-02 16 4.9455618E-01 -5.3405424E-04 5.7157411E-04 5.2556130E-01 -1.5651376E-01 17 2.3358652E-01 -2.3427517E-04 1.6016282E-04 2.8043228E-01 -1.1509910E-01 18 8.2875835E-02 -3.7937901E-04 -3.6185512E-05 2.9770396E-02 2.6976008E-01 19 3.6997489E-02 -4.4736020E-05 1.7845888E-05 -3.9846389E-03 5.9165594E-01 20 1.6053675E-02 -3.4347867E-04 2.0291435E-05 1.6511109E-03 2.8005125E-01 3d 1 1.6461404E+03 1.2535367E-04 2 4.7148844E+02 1.3208887E-03 3 1.7863389E+02 7.9874125E-03 4 7.7795370E+01 3.2611975E-02 5 3.6541342E+01 9.6543382E-02 6 1.8039216E+01 2.0824251E-01 7 9.0955131E+00 3.1503236E-01 8 4.5961975E+00 3.3368128E-01 9 2.3012778E+00 2.1299005E-01 10 1.1030875E+00 6.1236191E-02 11 4.5912254E-01 4.1329698E-03 Foldy-Wouthuysen functions -------------------------- 1s 2s 3s 4s 5s 1 8.2681877E+07 2.1358504E-05 -7.0672820E-06 2.9005770E-06 -1.0326144E-06 2.6731620E-07 2 1.9338972E+07 5.6308265E-05 -1.8622196E-05 7.6309818E-06 -2.7107788E-06 7.0081463E-07 3 5.6183734E+06 1.2604227E-04 -4.1760250E-05 1.7156846E-05 -6.1115743E-06 1.5828842E-06 4 1.8035038E+06 2.6539262E-04 -8.7794892E-05 3.5991645E-05 -1.2777511E-05 3.3025946E-06 5 6.2926783E+05 5.4721527E-04 -1.8134621E-04 7.4601568E-05 -2.6579696E-05 6.8863568E-06 6 2.3462899E+05 1.1322776E-03 -3.7430324E-04 1.5361573E-04 -5.4516326E-05 1.4090392E-05 7 9.2683033E+04 2.4019672E-03 -7.9570841E-04 3.2762577E-04 -1.1672213E-04 3.0242259E-05 8 3.8485840E+04 5.2606042E-03 -1.7436506E-03 7.1636478E-04 -2.5427030E-04 6.5730284E-05 9 1.6699529E+04 1.1772387E-02 -3.9348732E-03 1.6210613E-03 -5.7754774E-04 1.4965421E-04 10 7.5330396E+03 2.6264699E-02 -8.8885419E-03 3.6609337E-03 -1.3005827E-03 3.3623384E-04 11 3.5169870E+03 5.6619632E-02 -1.9695774E-02 8.1493869E-03 -2.9050234E-03 7.5271069E-04 12 1.6927943E+03 1.1364754E-01 -4.1465639E-02 1.7245881E-02 -6.1356032E-03 1.5862640E-03 13 8.3708318E+02 2.0127893E-01 -8.0608965E-02 3.3993678E-02 -1.2164970E-02 3.1545081E-03 14 4.2399424E+02 2.8753637E-01 -1.3580272E-01 5.8595089E-02 -2.0957265E-02 5.4187103E-03 15 2.1918372E+02 2.8227997E-01 -1.7512705E-01 7.8916198E-02 -2.8619750E-02 7.4441302E-03 16 1.1469893E+02 1.4722207E-01 -9.7980678E-02 4.6324227E-02 -1.6646135E-02 4.2739609E-03 17 5.8385829E+01 2.4909097E-02 2.0531361E-01 -1.1850829E-01 4.4037231E-02 -1.1374536E-02 18 3.1145807E+01 -2.8315774E-04 5.1477269E-01 -3.9432446E-01 1.5771123E-01 -4.1616359E-02 19 1.6643432E+01 5.7193211E-04 3.7970118E-01 -3.9290819E-01 1.6080146E-01 -4.2001270E-02 20 8.6101213E+00 -3.2839444E-04 8.1320069E-02 1.5191359E-01 -6.9391855E-02 1.7610806E-02 21 4.5189630E+00 1.1502585E-04 2.3181233E-03 6.8540843E-01 -4.2408498E-01 1.2039316E-01 22 2.3536520E+00 -8.4024980E-05 1.5935347E-03 4.3466322E-01 -4.6975083E-01 1.3890749E-01 23 1.0812883E+00 4.0881147E-05 -4.9637349E-04 4.7372618E-02 2.1656951E-01 -7.6789097E-02 24 5.4944647E-01 -2.1064492E-05 1.7277734E-04 -2.2097691E-03 7.4446000E-01 -2.9446047E-01 25 2.6468736E-01 8.3898554E-06 -9.5524575E-05 1.3903478E-03 3.6522969E-01 -3.1073018E-01 26 7.2352426E-02 -3.3177654E-06 3.2099880E-05 -2.9483957E-04 1.3403553E-02 3.6589552E-01 27 3.6862519E-02 2.3873888E-06 -2.2914536E-05 1.9518875E-04 -5.1213965E-03 6.1895229E-01 28 1.7809227E-02 -7.4541198E-07 7.2679131E-06 -6.5488224E-05 1.1554544E-03 2.2335078E-01 2p 3p 4p 5p 1 4.6140127E+05 2.3817628E-05 -9.9207276E-06 3.1782905E-06 -7.0903343E-07 2 6.8058909E+04 9.5537899E-05 -3.9849031E-05 1.2793808E-05 -2.8649012E-06 3 1.5382833E+04 4.0412107E-04 -1.6919824E-04 5.4240742E-05 -1.2098985E-05 4 4.5241006E+03 1.8071492E-03 -7.5882962E-04 2.4374482E-04 -5.4560159E-05 5 1.5943901E+03 7.6057294E-03 -3.2199856E-03 1.0342347E-03 -2.3085347E-04 6 6.3552553E+02 2.7771728E-02 -1.1890436E-02 3.8292682E-03 -8.5710848E-04 7 2.7617725E+02 8.4263986E-02 -3.7104380E-02 1.1987526E-02 -2.6771837E-03 8 1.2777312E+02 2.0006883E-01 -9.1676335E-02 2.9826679E-02 -6.6841387E-03 9 6.1675744E+01 3.3964696E-01 -1.6543178E-01 5.4302138E-02 -1.2131418E-02 10 3.0705209E+01 3.4713682E-01 -1.6591816E-01 5.4338367E-02 -1.2233378E-02 11 1.5446903E+01 1.5815767E-01 5.8209502E-02 -3.0231236E-02 7.1736271E-03 12 7.9087138E+00 2.1287782E-02 3.8378102E-01 -1.5890865E-01 3.5919830E-02 13 4.0664446E+00 2.7430328E-03 4.6236963E-01 -2.2442113E-01 5.3005637E-02 14 2.0984056E+00 -4.8723381E-04 2.0627565E-01 -5.8636968E-02 1.0209409E-02 15 1.0299527E+00 3.9936385E-04 2.4757067E-02 3.3565926E-01 -8.5973020E-02 16 4.9455618E-01 -2.1632164E-04 5.4223260E-04 5.2558945E-01 -1.5652433E-01 17 2.3358652E-01 9.4480078E-05 1.3479011E-04 2.8044883E-01 -1.1510335E-01 18 8.2875835E-02 -3.9444873E-05 -6.4974966E-05 2.9796021E-02 2.6975900E-01 19 3.6997489E-02 2.2358842E-05 1.3204224E-05 -3.9798821E-03 5.9165557E-01 20 1.6053675E-02 -6.9075756E-06 -7.6109103E-06 1.6774410E-03 2.8004685E-01 3d 1 1.6461404E+03 1.4951811E-04 2 4.7148844E+02 1.4005868E-03 3 1.7863389E+02 8.1967131E-03 4 7.7795370E+01 3.2998698E-02 5 3.6541342E+01 9.7080812E-02 6 1.8039216E+01 2.0876655E-01 7 9.0955131E+00 3.1538773E-01 8 4.5961975E+00 3.3384027E-01 9 2.3012778E+00 2.1304676E-01 10 1.1030875E+00 6.1265259E-02 11 4.5912254E-01 4.1708417E-03 Exponents of 4s4p dipole polarizing functions ============================================= s p d f Rb 9.7004742E-02 8.5181539E-02 1.3663933E-01 2.9526864E-01 Sr 1.3023450E-01 1.1493191E-01 1.7508743E-01 3.6462820E-01 Exponents of correlating functions ================================== Exponents of 5s5p correlating functions --------------------------------------- d f Rb 4.4320237E-02 Sr 9.6801064E-02 1.2269997E-01 Exponents of 4s4p correlating functions --------------------------------------- d d f Rb 9.4011123E-01 3.7650944E-01 8.1361225E-01 Sr 1.1030875E+00 4.5912254E-01 9.5614531E-01 Exponents of 3d correlating functions ------------------------------------- f f g Rb 1.5418601E+01 4.7605080E+00 9.8328410E+00 Sr 1.6943363E+01 5.2825171E+00 1.0830232E+01 Exponents of 2s2p correlating functions --------------------------------------- f Rb 7.6637677E+01 Sr 8.1698542E+01