
4s-Block Quadruple-Zeta Basis Set Archive
=========================================


Date: 5 Nov 2009


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.


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 and p sets separately, on the total energy of the ground
  state
* Optimization of 4 functions for the 4p of Rb followed by reoptimization of the
  functions for the 3p outer antinode with the 4p functions included and held
  fixed, on the total energy of the 4p1 configuration
* Optimization of 4 functions for the 4p of Sr along with reoptimization of the 
  functions for the 3p outer antinode, on the total energy of the 4p2
  configuration

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 3s3p and 2s2p 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 (3d2f1g). The outer d function
  for 2s2p correlation in Ca was discarded because it was similar to the inner d
  function for 3s3p correlation.
* The correlating functions for the 4s in Sr (3d2f1g) were optimized in MR-SDCI
  calculations with the 4s and 4p orbitals in the active space. The inner d
  and f functions of this set were replaced by the outer 3p-correlating d and f
  functions. The outer 2 d functions were reoptimized with the inner d held
  fixed.
* The d exponents for the 4s polarization in Rb were taken as 7/3 times the 1st
  and 3rd s exponents of the tz set; likewise, the f function was 3 times the
  2nd s exponent of the tz set. This ratio matches the mean radii of the 
  functions.
  
The functions for 3p dipole polarization were generated as follows:

* A polarizing s function was optimized on the polarizability of the 3p shell
  with 3p -> ns excitations in the perturbing space. The uncontracted SCF s
  functions (see below) for the 3s were included and their exponents were held 
  fixed. 
* The ratio of the dipole polarizing s exponent to the outer SCF s exponent for
  the 3s (5th exponent) was applied to the outer p exponent for the 3p (5th
  exponent) to generate a p function.
* A polarizing d function was optimized on the polarizability of the 3p shell
  with 3p -> nd excitations in the perturbing space. The 3p 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 smaller correlating f exponent for the 3p to
  generate a polarizing f function and to the correlating g exponent to generate
  a polarizing g function.

The contractions are taken from SCF calculations on a weighted average of the
4s^n and 4p^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 correlating functions.

4. Exponents of 3s3p correlating functions.

5. Exponents of 2s2p correlating functions.

6. Exponents of 3s3p polarizing 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, 2nd, 4th, 5th, 6th, and 8th s primitives from the SCF set
   1st, 2nd, 3rd, 5th, 7th, and 8th p primitives from the SCF set
   3s3p correlating 3d2f1g set
   4s4p correlating set (2d1f for K, 2d2f1g for Ca)

   (HF + 6s6p5d3f1g/4f2g valence/outer core)


2. Core 2s2p correlation. To basis set 1, add the following:
   9th, 10th, and 12th s primitives from the SCF set
   9th, 11th, and 12th p primitives from the SCF set
   2s2p correlating 3d2f1g set; omit the outermost d for Ca. 

   (HF + 6s6p5d3f1g/4f2g valence/outer core + 3s3p3/2d2f1g core)


3. Outer core (3s3p) dipole polarization. To any of the above basis sets, add the 
   d, f, and g dipole polarizing functions, and for K add the s function.





Dirac-Hartree-Fock basis sets           
=============================           




** K  39 **



  Large component functions
  -------------------------


                           1s+            2s+            3s+            4s+

    1  1.1354908E+08  4.7592427E-07 -1.3782273E-07  4.5417389E-08 -8.7681639E-09
    2  2.4478382E+07  1.5087204E-06 -4.3714850E-07  1.4407584E-07 -2.7816915E-08
    3  6.7410268E+06  4.2200399E-06 -1.2233814E-06  4.0317145E-07 -7.7833296E-08
    4  2.1125452E+06  1.1280659E-05 -3.2728802E-06  1.0788908E-06 -2.0831595E-07
    5  7.3199659E+05  2.9933286E-05 -8.6895482E-06  2.8638565E-06 -5.5284890E-07
    6  2.7383141E+05  7.8896363E-05 -2.2923112E-05  7.5582813E-06 -1.4595047E-06
    7  1.0893622E+05  2.0674319E-04 -6.0095570E-05  1.9806754E-05 -3.8233384E-06
    8  4.5398775E+04  5.3842500E-04 -1.5668153E-04  5.1674252E-05 -9.9791586E-06
    9  1.9658216E+04  1.3762274E-03 -4.0089296E-04  1.3214693E-04 -2.5507511E-05
   10  8.8241350E+03  3.4200941E-03 -9.9915003E-04  3.2968326E-04 -6.3674235E-05
   11  4.0916718E+03  8.2412029E-03 -2.4188242E-03  7.9786188E-04 -1.5400816E-04
   12  1.9529083E+03  1.9103567E-02 -5.6665171E-03  1.8728300E-03 -3.6180075E-04
   13  9.5719576E+02  4.2068779E-02 -1.2721439E-02  4.2085760E-03 -8.1255644E-04
   14  4.8052293E+02  8.6270650E-02 -2.7105643E-02  9.0129759E-03 -1.7424437E-03
   15  2.4632291E+02  1.5901416E-01 -5.3541200E-02  1.7907604E-02 -3.4610096E-03
   16  1.2863480E+02  2.4725583E-01 -9.4796809E-02  3.2202485E-02 -6.2410013E-03
   17  6.8290119E+01  2.9000027E-01 -1.3938607E-01  4.8448844E-02 -9.3982764E-03
   18  3.6668511E+01  2.1240766E-01 -1.4023920E-01  5.0935023E-02 -9.9524919E-03
   19  1.9717268E+01  7.2507339E-02 -1.3090828E-02  4.3141821E-03 -8.0324186E-04
   20  1.0350307E+01  7.4031012E-03  2.6992918E-01 -1.1540837E-01  2.2848277E-02
   21  5.5219122E+00  8.7745419E-04  4.9111658E-01 -2.8774084E-01  5.9547036E-02
   22  2.9604902E+00  4.9978392E-05  3.2477029E-01 -3.0390568E-01  6.5116200E-02
   23  1.5267733E+00  1.2341895E-05  6.1515141E-02  7.1002611E-02 -2.0202836E-02
   24  7.8702958E-01 -6.6639291E-05  1.8951954E-03  5.0730502E-01 -1.2655066E-01
   25  3.9774236E-01  3.2930145E-06  1.6260112E-03  5.1611669E-01 -1.6823746E-01
   26  1.9773634E-01 -9.2382670E-06 -5.1570219E-05  1.4997284E-01 -1.8107418E-01
   27  4.8240256E-02  8.2386245E-06  2.5136792E-04  4.8650786E-03  3.3183949E-01
   28  3.4967804E-02 -1.0254815E-05 -3.0920682E-04 -3.3799370E-03  2.4919862E-01
   29  2.1147306E-02  4.2228860E-06  1.2076443E-04  9.4550764E-04  4.7860136E-01
   30  1.1065341E-02 -7.6182345E-07 -2.2750170E-05 -5.5698272E-05  9.4071369E-02


                           2p-            3p-            4p-

    1  9.2952508E+04  1.5145715E-05 -4.6165718E-06  6.4899006E-07
    2  1.5063983E+04  5.5242323E-05 -1.6836200E-05  2.3659632E-06
    3  3.9019215E+03  2.1777870E-04 -6.6472469E-05  9.3493749E-06
    4  1.2954286E+03  9.0536869E-04 -2.7632950E-04  3.8821930E-05
    5  5.0026164E+02  3.5444017E-03 -1.0863456E-03  1.5286518E-04
    6  2.1363490E+02  1.2274308E-02 -3.7768220E-03  5.3084964E-04
    7  9.7892684E+01  3.6724934E-02 -1.1451153E-02  1.6133089E-03
    8  4.7268633E+01  9.2808571E-02 -2.9510341E-02  4.1561586E-03
    9  2.3719790E+01  1.8836488E-01 -6.1770979E-02  8.7340820E-03
   10  1.2180759E+01  2.9293362E-01 -9.8936588E-02  1.3981664E-02
   11  6.3581461E+00  3.2247464E-01 -1.1691994E-01  1.6688586E-02
   12  3.3503930E+00  1.9976699E-01 -4.5720014E-02  5.9080773E-03
   13  1.7457120E+00  5.0002729E-02  1.5718523E-01 -2.4946716E-02
   14  9.1047114E-01  3.3773389E-03  3.4396466E-01 -5.4426258E-02
   15  4.7656273E-01  6.1413322E-04  3.7154244E-01 -6.0601866E-02
   16  2.5241008E-01 -9.3708646E-05  2.2484945E-01 -5.8748182E-02
   17  1.3267387E-01  5.4765244E-05  5.8808973E-02 -1.2292130E-02
   18  5.6688968E-02 -3.0954199E-05  3.8536533E-03  1.9256901E-01
   19  2.7931935E-02  1.7532174E-05 -5.9583380E-05  4.6361055E-01
   20  1.4287797E-02 -9.8050259E-06  2.4182952E-04  3.8070445E-01
   21  7.3813941E-03  2.7362937E-06 -3.3806049E-05  6.9298493E-02


                           2p+            3p+            4p+

    1  9.2952508E+04  1.1222767E-06 -3.4251887E-07  4.8390471E-08
    2  1.5063983E+04  1.6398379E-05 -4.9948148E-06  7.0432410E-07
    3  3.9019215E+03  1.2972860E-04 -3.9610037E-05  5.5953864E-06
    4  1.2954286E+03  7.2312845E-04 -2.2063284E-04  3.1118727E-05
    5  5.0026164E+02  3.1874416E-03 -9.7676586E-04  1.3800353E-04
    6  2.1363490E+02  1.1608239E-02 -3.5706496E-03  5.0389864E-04
    7  9.7892684E+01  3.5556355E-02 -1.1082624E-02  1.5676154E-03
    8  4.7268633E+01  9.1005506E-02 -2.8922734E-02  4.0899142E-03
    9  2.3719790E+01  1.8629750E-01 -6.1055985E-02  8.6668598E-03
   10  1.2180759E+01  2.9178671E-01 -9.8493774E-02  1.3975980E-02
   11  6.3581461E+00  3.2373741E-01 -1.1743801E-01  1.6825788E-02
   12  3.3503930E+00  2.0272156E-01 -4.8107256E-02  6.3024396E-03
   13  1.7457120E+00  5.1590767E-02  1.5358994E-01 -2.4478525E-02
   14  9.1047114E-01  3.5621557E-03  3.4168289E-01 -5.4203284E-02
   15  4.7656273E-01  6.4300371E-04  3.7245675E-01 -6.0957198E-02
   16  2.5241008E-01 -1.0237513E-04  2.2825713E-01 -5.9353741E-02
   17  1.3267387E-01  5.9783832E-05  6.0984999E-02 -1.4023577E-02
   18  5.6688968E-02 -3.3705351E-05  4.1165717E-03  1.9000973E-01
   19  2.7931935E-02  1.9317520E-05 -9.3714827E-05  4.6333419E-01
   20  1.4287797E-02 -1.0768254E-05  2.6487220E-04  3.8301090E-01
   21  7.3813941E-03  3.0141127E-06 -3.8821289E-05  7.0437081E-02



  Small component functions
  -------------------------


                           1s+            2s+            3s+            4s+

    1  1.1354908E+08 -2.3248630E-06  6.7291870E-07 -2.2171473E-07  4.2799800E-08
    2  2.4478382E+07 -8.6532266E-06  2.5049942E-06 -8.2559952E-07  1.5940962E-07
    3  6.7410268E+06 -2.0730173E-05  6.0002176E-06 -1.9768940E-06  3.8160888E-07
    4  2.1125452E+06 -4.5460984E-05  1.3161194E-05 -4.3379801E-06  8.3763313E-07
    5  7.3199659E+05 -9.2503321E-05  2.6775597E-05 -8.8212393E-06  1.7027198E-06
    6  2.7383141E+05 -1.7977304E-04  5.2055358E-05 -1.7159142E-05  3.3134897E-06
    7  1.0893622E+05 -3.3696515E-04  9.7567977E-05 -3.2142777E-05  6.2040610E-06
    8  4.5398775E+04 -6.1679920E-04  1.7874675E-04 -5.8929232E-05  1.1380081E-05
    9  1.9658216E+04 -1.0978041E-03  3.1840048E-04 -1.0490542E-04  2.0247814E-05
   10  8.8241350E+03 -1.8978906E-03  5.5201895E-04 -1.8206950E-04  3.5163441E-05
   11  4.0916718E+03 -3.1927694E-03  9.3297785E-04 -3.0760608E-04  5.9372438E-05
   12  1.9529083E+03 -5.1986715E-03  1.5354326E-03 -5.0726026E-04  9.7990999E-05
   13  9.5719576E+02 -8.1035856E-03  2.4403879E-03 -8.0700219E-04  1.5580134E-04
   14  4.8052293E+02 -1.1859798E-02  3.7117517E-03 -1.2337364E-03  2.3850488E-04
   15  2.4632291E+02 -1.5724124E-02  5.2751167E-03 -1.7637038E-03  3.4085788E-04
   16  1.2863480E+02 -1.7720852E-02  6.7708569E-03 -2.2993283E-03  4.4560717E-04
   17  6.8290119E+01 -1.5171501E-02  7.2689172E-03 -2.5258917E-03  4.8996675E-04
   18  3.6668511E+01 -8.1508062E-03  5.3669102E-03 -1.9489540E-03  3.8081124E-04
   19  1.9717268E+01 -2.0411112E-03  3.7133734E-04 -1.2289552E-04  2.2905723E-05
   20  1.0350307E+01 -1.5097422E-04 -5.4858531E-03  2.3445609E-03 -4.6415084E-04
   21  5.5219122E+00 -1.3045271E-05 -7.2942854E-03  4.2721973E-03 -8.8409034E-04
   22  2.9604902E+00 -5.4498909E-07 -3.5325767E-03  3.3047020E-03 -7.0807424E-04
   23  1.5267733E+00 -9.4679665E-08 -4.8052597E-04 -5.5424517E-04  1.5769782E-04
   24  7.8702958E-01  3.7323783E-07 -1.0627996E-05 -2.8442121E-03  7.0949028E-04
   25  3.9774236E-01 -1.2621246E-08 -6.4816605E-06 -2.0571043E-03  6.7052799E-04
   26  1.9773634E-01  2.5764849E-08  1.4487883E-07 -4.2147246E-04  5.0885859E-04
   27  4.8240256E-02 -1.1151592E-08 -3.4877260E-07 -6.7519526E-06 -4.6060029E-04
   28  3.4967804E-02  1.1754747E-08  3.6521397E-07  3.9929394E-06 -2.9449781E-04
   29  2.1147306E-02 -3.7235277E-09 -1.1088843E-07 -8.6834009E-07 -4.3984216E-04
   30  1.1065341E-02  4.7382029E-10  1.5101624E-08  3.6903999E-08 -6.2537259E-05


                           2p-            3p-            4p-

    1  9.2952508E+04 -3.4066603E-06  1.0396168E-06 -1.4626046E-07
    2  1.5063983E+04 -1.8472281E-05  5.6282140E-06 -7.9049538E-07
    3  3.9019215E+03 -7.0933937E-05  2.1661786E-05 -3.0476629E-06
    4  1.2954286E+03 -2.2244210E-04  6.7887259E-05 -9.5364043E-06
    5  5.0026164E+02 -6.0086134E-04  1.8417597E-04 -2.5917761E-05
    6  2.1363490E+02 -1.4174864E-03  4.3615272E-04 -6.1301839E-05
    7  9.7892684E+01 -2.9211696E-03  9.1086386E-04 -1.2832964E-04
    8  4.7268633E+01 -5.1689551E-03  1.6436229E-03 -2.3148275E-04
    9  2.3719790E+01 -7.4576812E-03  2.4458486E-03 -3.4583301E-04
   10  1.2180759E+01 -8.3244099E-03  2.8118898E-03 -3.9737694E-04
   11  6.3581461E+00 -6.6248948E-03  2.4026055E-03 -3.4294271E-04
   12  3.3503930E+00 -2.9778133E-03  6.8175418E-04 -8.8096113E-05
   13  1.7457120E+00 -5.3527674E-04 -1.6947525E-03  2.6895658E-04
   14  9.1047114E-01 -2.4012436E-05 -2.6779468E-03  4.2372806E-04
   15  4.7656273E-01 -1.9626692E-06 -2.0927860E-03  3.4134563E-04
   16  2.5241008E-01  1.1578246E-06 -9.2174699E-04  2.4081784E-04
   17  1.3267387E-01  5.2843489E-07 -1.7484195E-04  3.6543574E-05
   18  5.6688968E-02  3.8250646E-07 -7.5200835E-06 -3.7406436E-04
   19  2.7931935E-02  2.3701131E-07  5.3889315E-08 -6.3214845E-04
   20  1.4287797E-02 -1.3389008E-08 -2.3348249E-07 -3.7127204E-04
   21  7.3813941E-03  1.8368264E-07  4.1725870E-09 -4.8569923E-05


                           2p+            3p+            4p+

    1  9.2952508E+04 -2.2189063E-06  6.7711966E-07 -9.5678516E-08
    2  1.5063983E+04 -1.4884648E-05  4.5315741E-06 -6.3893784E-07
    3  3.9019215E+03 -6.3012771E-05  1.9232691E-05 -2.7168635E-06
    4  1.2954286E+03 -2.0700803E-04  6.3134008E-05 -8.9042354E-06
    5  5.0026164E+02 -5.7365956E-04  1.7572968E-04 -2.4827791E-05
    6  2.1363490E+02 -1.3740107E-03  4.2249104E-04 -5.9621317E-05
    7  9.7892684E+01 -2.8592003E-03  8.9090114E-04 -1.2601389E-04
    8  4.7268633E+01 -5.0955274E-03  1.6189398E-03 -2.2892684E-04
    9  2.3719790E+01 -7.3971077E-03  2.4236663E-03 -3.4403284E-04
   10  1.2180759E+01 -8.3066488E-03  2.8033137E-03 -3.9777667E-04
   11  6.3581461E+00 -6.6605162E-03  2.4156542E-03 -3.4609669E-04
   12  3.3503930E+00 -3.0280820E-03  7.1860629E-04 -9.4149050E-05
   13  1.7457120E+00 -5.5628028E-04 -1.6554860E-03  2.6384007E-04
   14  9.1047114E-01 -2.7741171E-05 -2.6599297E-03  4.2195573E-04
   15  4.7656273E-01 -3.6201880E-06 -2.0977750E-03  3.4332196E-04
   16  2.5241008E-01  4.1847998E-07 -9.3563290E-04  2.4328769E-04
   17  1.3267387E-01 -1.7706488E-07 -1.8123612E-04  4.1675640E-05
   18  5.6688968E-02  6.5173790E-08 -7.9968282E-06 -3.6909961E-04
   19  2.7931935E-02 -2.6131438E-08  1.2784768E-07 -6.3177880E-04
   20  1.4287797E-02  1.0386665E-08 -2.5834171E-07 -3.7352055E-04
   21  7.3813941E-03 -2.0762922E-09  2.7221633E-08 -4.9373252E-05




** Ca 40 **



  Large component functions
  -------------------------


                           1s+            2s+            3s+            4s+

    1  1.0422868E+08  6.3812044E-07 -1.8690907E-07  6.4429377E-08 -1.5421960E-08
    2  2.1634511E+07  2.0480434E-06 -6.0024677E-07  2.0693028E-07 -4.9527474E-08
    3  5.8291470E+06  5.7748845E-06 -1.6935698E-06  5.8385475E-07 -1.3976182E-07
    4  1.8110775E+06  1.5438266E-05 -4.5314934E-06  1.5624800E-06 -3.7395123E-07
    5  6.2926853E+05  4.0526303E-05 -1.1903507E-05  4.1042448E-06 -9.8257555E-07
    6  2.3819128E+05  1.0479132E-04 -3.0807840E-05  1.0624889E-05 -2.5426365E-06
    7  9.6520483E+04  2.6680917E-04 -7.8484060E-05  2.7063699E-05 -6.4801347E-06
    8  4.1302138E+04  6.6592843E-04 -1.9612719E-04  6.7655561E-05 -1.6188742E-05
    9  1.8497500E+04  1.6200338E-03 -4.7770741E-04  1.6476169E-04 -3.9457537E-05
   10  8.6144984E+03  3.8288646E-03 -1.1326199E-03  3.9090728E-04 -9.3527983E-05
   11  4.1472383E+03  8.7787731E-03 -2.6097342E-03  9.0081931E-04 -2.1578662E-04
   12  2.0530408E+03  1.9444780E-02 -5.8435768E-03  2.0203054E-03 -4.8339652E-04
   13  1.0405839E+03  4.1214987E-02 -1.2624419E-02  4.3711970E-03 -1.0476764E-03
   14  5.3829511E+02  8.1980850E-02 -2.6058366E-02  9.0636488E-03 -2.1698011E-03
   15  2.8352616E+02  1.4818334E-01 -5.0270957E-02  1.7596194E-02 -4.2241015E-03
   16  1.5171061E+02  2.3054766E-01 -8.8165849E-02  3.1296744E-02 -7.5079061E-03
   17  8.2284882E+01  2.8015790E-01 -1.3159001E-01  4.7774912E-02 -1.1528454E-02
   18  4.5076632E+01  2.2538326E-01 -1.4332443E-01  5.4158244E-02 -1.3067962E-02
   19  2.4746402E+01  9.3840394E-02 -4.7936737E-02  1.8602811E-02 -4.5974193E-03
   20  1.3192215E+01  1.3463190E-02  2.0157334E-01 -8.8485343E-02  2.1944269E-02
   21  7.1828462E+00  7.5950060E-04  4.5780672E-01 -2.6027040E-01  6.6344102E-02
   22  3.9534327E+00  3.4040793E-04  3.8391084E-01 -3.4056576E-01  9.2229438E-02
   23  2.1550471E+00 -8.2994648E-05  1.1272257E-01 -6.0847486E-02  1.1871325E-02
   24  1.1315022E+00 -2.1380013E-05  8.5232119E-03  4.1525612E-01 -1.2731879E-01
   25  5.9166737E-01 -3.1921402E-05  1.6778887E-03  5.8734814E-01 -2.3656863E-01
   26  3.0428391E-01  5.6186428E-07  1.8802397E-04  2.4600149E-01 -2.3586631E-01
   27  1.1295845E-01 -3.1282161E-06  8.1707799E-05  1.3291271E-02  1.0588992E-01
   28  6.5796613E-02  2.8224680E-06 -7.6417462E-05 -3.6695602E-03  4.7512754E-01
   29  3.3643646E-02 -6.7677723E-07  1.0420805E-05  1.1526650E-03  4.9819452E-01
   30  1.6985257E-02  3.1923892E-07 -9.2365105E-06 -1.4290235E-04  1.1669295E-01


                           2p-            3p-            4p-

    1  1.2657983E+05  1.4596795E-05 -4.7553354E-06  9.8211210E-07
    2  1.9925081E+04  5.2161531E-05 -1.6991399E-05  3.5102619E-06
    3  5.0120193E+03  1.9656407E-04 -6.4123084E-05  1.3239260E-05
    4  1.6294194E+03  7.9691679E-04 -2.5995176E-04  5.3731232E-05
    5  6.2012637E+02  3.1168624E-03 -1.0209449E-03  2.1081850E-04
    6  2.6208769E+02  1.0921085E-02 -3.5905299E-03  7.4274689E-04
    7  1.1919200E+02  3.3246301E-02 -1.1073051E-02  2.2896554E-03
    8  5.7224771E+01  8.5900575E-02 -2.9168627E-02  6.0515813E-03
    9  2.8605375E+01  1.7925981E-01 -6.2851108E-02  1.3049857E-02
   10  1.4660365E+01  2.8742359E-01 -1.0392875E-01  2.1701441E-02
   11  7.6456483E+00  3.2754550E-01 -1.2697394E-01  2.6575663E-02
   12  4.0321084E+00  2.1216606E-01 -5.6193174E-02  1.1035260E-02
   13  2.1067756E+00  5.6650583E-02  1.6043339E-01 -3.9751382E-02
   14  1.0907926E+00  4.0400356E-03  3.7653750E-01 -8.9165882E-02
   15  5.6132890E-01  5.4745456E-04  3.9720415E-01 -1.1042897E-01
   16  2.8635747E-01 -1.0267194E-04  1.9370151E-01 -7.2839468E-02
   17  1.2943369E-01  4.0163099E-05  2.7078751E-02  1.3854592E-01
   18  6.3264906E-02 -3.7130135E-05 -6.2667145E-04  4.2669976E-01
   19  3.0351157E-02  1.2091031E-05  1.3919379E-03  4.4852942E-01
   20  1.4464329E-02 -4.4481410E-06 -1.6479871E-04  1.2851544E-01


                           2p+            3p+            4p+

    1  1.2657983E+05  8.4964136E-07 -2.7733499E-07  5.7328463E-08
    2  1.9925081E+04  1.2834104E-05 -4.1799829E-06  8.6554709E-07
    3  5.0120193E+03  1.0572979E-04 -3.4524449E-05  7.1380834E-06
    4  1.6294194E+03  6.0745860E-04 -1.9817137E-04  4.1035374E-05
    5  6.2012637E+02  2.7432792E-03 -8.9887528E-04  1.8591817E-04
    6  2.6208769E+02  1.0219693E-02 -3.3602670E-03  6.9626747E-04
    7  1.1919200E+02  3.2004862E-02 -1.0660643E-02  2.2081123E-03
    8  5.7224771E+01  8.3949795E-02 -2.8504480E-02  5.9232533E-03
    9  2.8605375E+01  1.7693815E-01 -6.2027906E-02  1.2900762E-02
   10  1.4660365E+01  2.8599761E-01 -1.0339621E-01  2.1622617E-02
   11  7.6456483E+00  3.2874487E-01 -1.2756621E-01  2.6750156E-02
   12  4.0321084E+00  2.1543634E-01 -5.8956743E-02  1.1667611E-02
   13  2.1067756E+00  5.8548022E-02  1.5625219E-01 -3.8768920E-02
   14  1.0907926E+00  4.2850126E-03  3.7411936E-01 -8.8682924E-02
   15  5.6132890E-01  5.7072275E-04  3.9908459E-01 -1.1074050E-01
   16  2.8635747E-01 -1.0847164E-04  1.9790095E-01 -7.5041097E-02
   17  1.2943369E-01  4.3070316E-05  2.8416292E-02  1.3470151E-01
   18  6.3264906E-02 -3.9407669E-05 -6.9595371E-04  4.2482989E-01
   19  3.0351157E-02  1.2996777E-05  1.4705901E-03  4.5121505E-01
   20  1.4464329E-02 -4.7478360E-06 -1.7774552E-04  1.3154703E-01



  Small component functions
  -------------------------


                           1s+            2s+            3s+            4s+

    1  1.0422868E+08 -3.0266090E-06  8.8603526E-07 -3.0539647E-07  7.3107531E-08
    2  2.1634511E+07 -1.1169864E-05  3.2703250E-06 -1.1273333E-06  2.6979190E-07
    3  5.8291470E+06 -2.6836720E-05  7.8564344E-06 -2.7078961E-06  6.4825941E-07
    4  1.8110775E+06 -5.8519596E-05  1.7134640E-05 -5.9067802E-06  1.4135013E-06
    5  6.2926853E+05 -1.1749613E-04  3.4399051E-05 -1.1856130E-05  2.8385484E-06
    6  2.3819128E+05 -2.2430380E-04  6.5692348E-05 -2.2647298E-05  5.4190290E-06
    7  9.6520483E+04 -4.1074343E-04  1.2030099E-04 -4.1463698E-05  9.9281729E-06
    8  4.1302138E+04 -7.2816267E-04  2.1347048E-04 -7.3604168E-05  1.7610174E-05
    9  1.8497500E+04 -1.2523145E-03  3.6749866E-04 -1.2668484E-04  3.0338215E-05
   10  8.6144984E+03 -2.0956768E-03  6.1691024E-04 -2.1281173E-04  5.0912261E-05
   11  4.1472383E+03 -3.4175663E-03  1.0110271E-03 -3.4880274E-04  8.3550819E-05
   12  2.0530408E+03 -5.4163036E-03  1.6199875E-03 -5.5980653E-04  1.3393387E-04
   13  1.0405839E+03 -8.2666860E-03  2.5205310E-03 -8.7231427E-04  2.0906460E-04
   14  5.3829511E+02 -1.1917225E-02  3.7715420E-03 -1.3112420E-03  3.1388622E-04
   15  2.8352616E+02 -1.5711937E-02  5.3084896E-03 -1.8573482E-03  4.4585133E-04
   16  1.5171061E+02 -1.7939749E-02  6.8341835E-03 -2.4250650E-03  5.8173032E-04
   17  8.2284882E+01 -1.6088275E-02  7.5296367E-03 -2.7328181E-03  6.5942596E-04
   18  4.5076632E+01 -9.5908917E-03  6.0799169E-03 -2.2969310E-03  5.5421784E-04
   19  2.4746402E+01 -2.9603370E-03  1.5115231E-03 -5.8686906E-04  1.4503472E-04
   20  1.3192215E+01 -3.1012462E-04 -4.6234111E-03  2.0285500E-03 -5.0305190E-04
   21  7.1828462E+00 -1.2869875E-05 -7.7545454E-03  4.4068078E-03 -1.1232642E-03
   22  3.9534327E+00 -4.2912367E-06 -4.8256614E-03  4.2793480E-03 -1.1588750E-03
   23  2.1550471E+00  7.7630042E-07 -1.0461906E-03  5.6483270E-04 -1.1025055E-04
   24  1.1315022E+00  1.4182821E-07 -5.7315755E-05 -2.7914453E-03  8.5583222E-04
   25  5.9166737E-01  1.5655135E-07 -8.1585527E-06 -2.8552423E-03  1.1499679E-03
   26  3.0428391E-01 -2.4865150E-09 -6.5527233E-07 -8.5762021E-04  8.2224926E-04
   27  1.1295845E-01  6.9558775E-09 -1.7371416E-07 -2.8231267E-05 -2.2490547E-04
   28  6.5796613E-02 -4.8300342E-09  1.2400156E-07  5.9481290E-06 -7.7020925E-04
   29  3.3643646E-02  8.9311534E-10 -1.2127425E-08 -1.3358660E-06 -5.7749355E-04
   30  1.6985257E-02 -2.9150414E-10  7.6191400E-09  1.1761828E-07 -9.6112283E-05


                           2p-            3p-            4p-

    1  1.2657983E+05 -3.1015066E-06  1.0117015E-06 -2.0881313E-07
    2  1.9925081E+04 -1.6953374E-05  5.5208796E-06 -1.1412131E-06
    3  5.0120193E+03 -6.6289581E-05  2.1638471E-05 -4.4663756E-06
    4  1.6294194E+03 -2.1111623E-04  6.8860361E-05 -1.4235269E-05
    5  6.2012637E+02 -5.7863484E-04  1.8955484E-04 -3.9139720E-05
    6  2.6208769E+02 -1.3870566E-03  4.5601156E-04 -9.4334269E-05
    7  1.1919200E+02 -2.9087544E-03  9.6881443E-04 -2.0032667E-04
    8  5.7224771E+01 -5.2561900E-03  1.7848589E-03 -3.7030615E-04
    9  2.8605375E+01 -7.7882934E-03  2.7309676E-03 -5.6703714E-04
   10  1.4660365E+01 -8.9574155E-03  3.2393704E-03 -6.7642518E-04
   11  7.6456483E+00 -7.3775610E-03  2.8607185E-03 -5.9876110E-04
   12  4.0321084E+00 -3.4689711E-03  9.1922394E-04 -1.8052660E-04
   13  2.1067756E+00 -6.6623703E-04 -1.9002942E-03  4.7079868E-04
   14  1.0907926E+00 -3.1354686E-05 -3.2087724E-03  7.5983100E-04
   15  5.6132890E-01 -1.6115861E-06 -2.4281845E-03  6.7504495E-04
   16  2.8635747E-01  1.7494087E-06 -8.4584245E-04  3.1805024E-04
   17  1.2943369E-01  5.1134833E-07 -7.9550130E-05 -4.0664016E-04
   18  6.3264906E-02  5.8841864E-07  1.2325462E-06 -8.7561471E-04
   19  3.0351157E-02  3.1452799E-08 -1.9834747E-06 -6.3752631E-04
   20  1.4464329E-02  3.1865693E-07  1.2892450E-07 -1.2608961E-04


                           2p+            3p+            4p+

    1  1.2657983E+05 -1.8718930E-06  6.1095044E-07 -1.2625966E-07
    2  1.9925081E+04 -1.3133394E-05  4.2750335E-06 -8.8526547E-07
    3  5.0120193E+03 -5.7650493E-05  1.8816987E-05 -3.8902010E-06
    4  1.6294194E+03 -1.9406226E-04  6.3278251E-05 -1.3102740E-05
    5  6.2012637E+02 -5.4820331E-04  1.7955011E-04 -3.7135357E-05
    6  2.6208769E+02 -1.3378128E-03  4.3969294E-04 -9.1104230E-05
    7  1.1919200E+02 -2.8375041E-03  9.4479611E-04 -1.9568632E-04
    8  5.7224771E+01 -5.1696935E-03  1.7547030E-03 -3.6461829E-04
    9  2.8605375E+01 -7.7136949E-03  2.7033135E-03 -5.6222949E-04
   10  1.4660365E+01 -8.9315431E-03  3.2281469E-03 -6.7506900E-04
   11  7.6456483E+00 -7.4167272E-03  2.8772974E-03 -6.0334945E-04
   12  4.0321084E+00 -3.5303519E-03  9.6612017E-04 -1.9120801E-04
   13  2.1067756E+00 -6.9354624E-04 -1.8501091E-03  4.5903394E-04
   14  1.0907926E+00 -3.6527905E-05 -3.1878161E-03  7.5563885E-04
   15  5.6132890E-01 -3.4868906E-06 -2.4394932E-03  6.7690822E-04
   16  2.8635747E-01  4.7238746E-07 -8.6404137E-04  3.2762481E-04
   17  1.2943369E-01 -1.2576025E-07 -8.3411042E-05 -3.9537713E-04
   18  6.3264906E-02  8.0473425E-08  1.4281955E-06 -8.7179897E-04
   19  3.0351157E-02 -1.8279681E-08 -2.0902622E-06 -6.4134536E-04
   20  1.4464329E-02  4.5982580E-09  1.7440294E-07 -1.2907783E-04





Spin-free Dirac-Hartree-Fock basis sets 
======================================= 




** K  39 **



  Large component functions
  -------------------------


                           1s             2s             3s             4s 

    1  1.1354908E+08  4.7592463E-07 -1.3782320E-07  4.5416609E-08 -8.7680587E-09
    2  2.4478382E+07  1.5087215E-06 -4.3714998E-07  1.4407337E-07 -2.7816584E-08
    3  6.7410268E+06  4.2200431E-06 -1.2233856E-06  4.0316452E-07 -7.7832359E-08
    4  2.1125452E+06  1.1280668E-05 -3.2728913E-06  1.0788722E-06 -2.0831349E-07
    5  7.3199659E+05  2.9933309E-05 -8.6895778E-06  2.8638072E-06 -5.5284220E-07
    6  2.7383141E+05  7.8896423E-05 -2.2923190E-05  7.5581517E-06 -1.4594876E-06
    7  1.0893622E+05  2.0674334E-04 -6.0095775E-05  1.9806414E-05 -3.8232918E-06
    8  4.5398775E+04  5.3842541E-04 -1.5668206E-04  5.1673367E-05 -9.9790423E-06
    9  1.9658216E+04  1.3762285E-03 -4.0089433E-04  1.3214466E-04 -2.5507198E-05
   10  8.8241350E+03  3.4200968E-03 -9.9915346E-04  3.2967763E-04 -6.3673500E-05
   11  4.0916718E+03  8.2412094E-03 -2.4188326E-03  7.9784821E-04 -1.5400626E-04
   12  1.9529083E+03  1.9103583E-02 -5.6665370E-03  1.8727982E-03 -3.6179663E-04
   13  9.5719576E+02  4.2068818E-02 -1.2721485E-02  4.2085048E-03 -8.1254649E-04
   14  4.8052293E+02  8.6270740E-02 -2.7105748E-02  9.0128272E-03 -1.7424248E-03
   15  2.4632291E+02  1.5901436E-01 -5.3541426E-02  1.7907315E-02 -3.4609687E-03
   16  1.2863480E+02  2.4725617E-01 -9.4797254E-02  3.2201995E-02 -6.2409410E-03
   17  6.8290119E+01  2.9000045E-01 -1.3938671E-01  4.8448109E-02 -9.3981642E-03
   18  3.6668511E+01  2.1240721E-01 -1.4023942E-01  5.0934141E-02 -9.9523786E-03
   19  1.9717268E+01  7.2506854E-02 -1.3089837E-02  4.3136276E-03 -8.0309465E-04
   20  1.0350307E+01  7.4030520E-03  2.6993101E-01 -1.1540699E-01  2.2847953E-02
   21  5.5219122E+00  8.7746697E-04  4.9111926E-01 -2.8773857E-01  5.9546631E-02
   22  2.9604902E+00  4.9982632E-05  3.2477051E-01 -3.0390382E-01  6.5115171E-02
   23  1.5267733E+00  1.2338153E-05  6.1513344E-02  7.1005853E-02 -2.0203100E-02
   24  7.8702958E-01 -6.6638958E-05  1.8923560E-03  5.0730538E-01 -1.2654992E-01
   25  3.9774236E-01  3.2920590E-06  1.6231543E-03  5.1611654E-01 -1.6823249E-01
   26  1.9773634E-01 -9.2379573E-06 -5.2368060E-05  1.4997119E-01 -1.8107617E-01
   27  4.8240256E-02  8.2384049E-06  2.5131936E-04  4.8640199E-03  3.3182310E-01
   28  3.4967804E-02 -1.0254536E-05 -3.0916084E-04 -3.3788657E-03  2.4921189E-01
   29  2.1147306E-02  4.2227711E-06  1.2074816E-04  9.4512026E-04  4.7860020E-01
   30  1.1065341E-02 -7.6180280E-07 -2.2747801E-05 -5.5634287E-05  9.4074862E-02


                           2p             3p             4p 

    1  9.2952508E+04  5.6695794E-06 -1.7280278E-06  2.4360171E-07
    2  1.5063983E+04  2.9062056E-05 -8.8541514E-06  1.2472976E-06
    3  3.9019215E+03  1.5855321E-04 -4.8401489E-05  6.8270500E-06
    4  1.2954286E+03  7.8299612E-04 -2.3892525E-04  3.3654424E-05
    5  5.0026164E+02  3.3050577E-03 -1.0128647E-03  1.4290859E-04
    6  2.1363490E+02  1.1828283E-02 -3.6387512E-03  5.1281230E-04
    7  9.7892684E+01  3.5943354E-02 -1.1204662E-02  1.5827539E-03
    8  4.7268633E+01  9.1604187E-02 -2.9117839E-02  4.1118963E-03
    9  2.3719790E+01  1.8698618E-01 -6.1294199E-02  8.6892009E-03
   10  1.2180759E+01  2.9217213E-01 -9.8642652E-02  1.3977892E-02
   11  6.3581461E+00  3.2332262E-01 -1.1726913E-01  1.6780274E-02
   12  3.3503930E+00  2.0173870E-01 -4.7316964E-02  6.1714469E-03
   13  1.7457120E+00  5.1058760E-02  1.5478662E-01 -2.4634334E-02
   14  9.1047114E-01  3.4996767E-03  3.4244759E-01 -5.4277498E-02
   15  4.7656273E-01  6.3331831E-04  3.7215976E-01 -6.0838953E-02
   16  2.5241008E-01 -9.9472903E-05  2.2712426E-01 -5.9152627E-02
   17  1.3267387E-01  5.8098773E-05  6.0254579E-02 -1.3448859E-02
   18  5.6688968E-02 -3.2781500E-05  4.0273037E-03  1.9086066E-01
   19  2.7931935E-02  1.8717728E-05 -8.2003638E-05  4.6342862E-01
   20  1.4287797E-02 -1.0444631E-05  2.5701228E-04  3.8224516E-01
   21  7.3813941E-03  2.9207655E-06 -3.7104267E-05  7.0057441E-02



  Pseudo-large component functions
  --------------------------------


                           1s             2s             3s             4s 

    1  1.1354908E+08  3.4523109E-08 -9.9925485E-09  3.2922991E-09 -6.3554848E-10
    2  2.4478382E+07  2.7675218E-07 -8.0116293E-08  2.6404298E-08 -5.0982607E-09
    3  6.7410268E+06  1.2634098E-06 -3.6568694E-07  1.2048054E-07 -2.3257026E-08
    4  2.1125452E+06  4.9492587E-06 -1.4328402E-06  4.7225994E-07 -9.1190531E-08
    5  7.3199659E+05  1.7108311E-05 -4.9521080E-06  1.6314419E-06 -3.1491066E-07
    6  2.7383141E+05  5.4360977E-05 -1.5740890E-05  5.1886035E-06 -1.0019428E-06
    7  1.0893622E+05  1.6154858E-04 -4.6776381E-05  1.5409685E-05 -2.9743261E-06
    8  4.5398775E+04  4.5806390E-04 -1.3274604E-04  4.3762817E-05 -8.4512755E-06
    9  1.9658216E+04  1.2389596E-03 -3.5934131E-04  1.1839201E-04 -2.2850976E-05
   10  8.8241350E+03  3.1969765E-03 -9.2987249E-04  3.0668866E-04 -5.9231713E-05
   11  4.0916718E+03  7.8980795E-03 -2.3079502E-03  7.6092363E-04 -1.4687001E-04
   12  1.9529083E+03  1.8614690E-02 -5.4978812E-03  1.8162956E-03 -3.5086845E-04
   13  9.5719576E+02  4.1445866E-02 -1.2481421E-02  4.1273468E-03 -7.9683697E-04
   14  4.8052293E+02  8.5610034E-02 -2.6793381E-02  8.9055787E-03 -1.7216286E-03
   15  2.4632291E+02  1.5853258E-01 -5.3184549E-02  1.7781574E-02 -3.4365272E-03
   16  1.2863480E+02  2.4723497E-01 -9.4464894E-02  3.2078875E-02 -6.2168835E-03
   17  6.8290119E+01  2.9050514E-01 -1.3918642E-01  4.8365232E-02 -9.3818085E-03
   18  3.6668511E+01  2.1298890E-01 -1.4024343E-01  5.0927409E-02 -9.9508990E-03
   19  1.9717268E+01  7.2735152E-02 -1.3231726E-02  4.3788620E-03 -8.1610457E-04
   20  1.0350307E+01  7.4255292E-03  2.6982030E-01 -1.1531444E-01  2.2828657E-02
   21  5.5219122E+00  8.7845673E-04  4.9118421E-01 -2.8767830E-01  5.9532336E-02
   22  2.9604902E+00  5.0126012E-05  3.2487335E-01 -3.0391481E-01  6.5116965E-02
   23  1.5267733E+00  1.2121497E-05  6.1534810E-02  7.0980389E-02 -2.0195196E-02
   24  7.8702958E-01 -6.6571942E-05  1.8928175E-03  5.0730690E-01 -1.2654716E-01
   25  3.9774236E-01  3.1656689E-06  1.6234000E-03  5.1613020E-01 -1.6823143E-01
   26  1.9773634E-01 -9.1679597E-06 -5.2351724E-05  1.4997718E-01 -1.8107673E-01
   27  4.8240256E-02  8.0338044E-06  2.5122114E-04  4.8633336E-03  3.3181954E-01
   28  3.4967804E-02 -9.9464259E-06 -3.0899454E-04 -3.3777290E-03  2.4921548E-01
   29  2.1147306E-02  4.0514762E-06  1.2064287E-04  9.4447004E-04  4.7859954E-01
   30  1.1065341E-02 -7.1271007E-07 -2.2714137E-05 -5.5449022E-05  9.4075510E-02


                           2p             3p             4p 

    1  9.2952508E+04  1.0473657E-06 -3.1960584E-07  4.5093290E-08
    2  1.5063983E+04  1.6035121E-05 -4.8831746E-06  6.8761897E-07
    3  3.9019215E+03  1.2874217E-04 -3.9301543E-05  5.5442904E-06
    4  1.2954286E+03  7.2225075E-04 -2.2032511E-04  3.1032170E-05
    5  5.0026164E+02  3.1928459E-03 -9.7827053E-04  1.3802881E-04
    6  2.1363490E+02  1.1642730E-02 -3.5808022E-03  5.0463240E-04
    7  9.7892684E+01  3.5674511E-02 -1.1118534E-02  1.5705744E-03
    8  4.7268633E+01  9.1276129E-02 -2.9008053E-02  4.0963329E-03
    9  2.3719790E+01  1.8666848E-01 -6.1181592E-02  8.6731781E-03
   10  1.2180759E+01  2.9193309E-01 -9.8551437E-02  1.3964865E-02
   11  6.3581461E+00  3.2318873E-01 -1.1721433E-01  1.6772430E-02
   12  3.3503930E+00  2.0164825E-01 -4.7302544E-02  6.1697972E-03
   13  1.7457120E+00  5.0952552E-02  1.5478692E-01 -2.4633614E-02
   14  9.1047114E-01  3.4031354E-03  3.4245336E-01 -5.4277549E-02
   15  4.7656273E-01  5.4479457E-04  3.7217157E-01 -6.0839901E-02
   16  2.5241008E-01 -1.6207043E-04  2.2713485E-01 -5.9153403E-02
   17  1.3267387E-01 -1.9396953E-05  6.0263946E-02 -1.3450699E-02
   18  5.6688968E-02 -8.7878842E-05  4.0332689E-03  1.9085867E-01
   19  2.7931935E-02 -4.5031498E-05 -7.5328774E-05  4.6342667E-01
   20  1.4287797E-02 -2.5383211E-06  2.5622758E-04  3.8224575E-01
   21  7.3813941E-03 -8.5185809E-05 -2.7803785E-05  7.0055082E-02



  Foldy-Wouthuysen functions
  --------------------------


                           1s             2s             3s             4s 

    1  1.1354908E+08  1.5599087E-06 -4.5371885E-07  1.4949194E-07 -2.8750425E-08
    2  2.4478382E+07  4.3171238E-06 -1.2565111E-06  4.1466378E-07 -8.0521588E-08
    3  6.7410268E+06  9.9009018E-06 -2.8655991E-06  9.4498242E-07 -1.8110290E-07
    4  2.1125452E+06  2.1145163E-05 -6.1107530E-06  2.0204883E-06 -3.9312341E-07
    5  7.3199659E+05  4.4597418E-05 -1.2762537E-05  4.2137094E-06 -8.0569269E-07
    6  2.7383141E+05  9.6911871E-05 -2.7677092E-05  9.1580750E-06 -1.7817017E-06
    7  1.0893622E+05  2.2411415E-04 -6.3669414E-05  2.1011064E-05 -4.0236093E-06
    8  4.5398775E+04  5.5184399E-04 -1.5769144E-04  5.2099017E-05 -1.0106335E-05
    9  1.9658216E+04  1.3929588E-03 -3.9969179E-04  1.3177681E-04 -2.5336184E-05
   10  8.8241350E+03  3.4726375E-03 -1.0054093E-03  3.3188991E-04 -6.4228477E-05
   11  4.0916718E+03  8.3964371E-03 -2.4498806E-03  8.0800286E-04 -1.5572944E-04
   12  1.9529083E+03  1.9439587E-02 -5.7491784E-03  1.9002219E-03 -3.6738238E-04
   13  9.5719576E+02  4.2637092E-02 -1.2871875E-02  4.2579883E-03 -8.2162801E-04
   14  4.8052293E+02  8.7050437E-02 -2.7335461E-02  9.0894116E-03 -1.7577522E-03
   15  2.4632291E+02  1.5986909E-01 -5.3828463E-02  1.8003727E-02 -3.4789283E-03
   16  1.2863480E+02  2.4791419E-01 -9.5100242E-02  3.2307992E-02 -6.2622445E-03
   17  6.8290119E+01  2.9019306E-01 -1.3961292E-01  4.8533318E-02 -9.4140964E-03
   18  3.6668511E+01  2.1221270E-01 -1.4029182E-01  5.0962277E-02 -9.9586666E-03
   19  1.9717268E+01  7.2327493E-02 -1.2951567E-02  4.2698249E-03 -7.9411949E-04
   20  1.0350307E+01  7.3573404E-03  2.7011591E-01 -1.1548013E-01  2.2861933E-02
   21  5.5219122E+00  8.6554062E-04  4.9119847E-01 -2.8780868E-01  5.9562117E-02
   22  2.9604902E+00  4.6499405E-05  3.2473292E-01 -3.0390822E-01  6.5116645E-02
   23  1.5267733E+00  1.0732126E-05  6.1493195E-02  7.1041288E-02 -2.0210936E-02
   24  7.8702958E-01 -6.7101686E-05  1.8881390E-03  5.0732486E-01 -1.2655449E-01
   25  3.9774236E-01  2.9862930E-06  1.6229872E-03  5.1611513E-01 -1.6823372E-01
   26  1.9773634E-01 -9.3589993E-06 -5.2781647E-05  1.4996759E-01 -1.8107584E-01
   27  4.8240256E-02  8.1782695E-06  2.5151795E-04  4.8642189E-03  3.3182497E-01
   28  3.4967804E-02 -1.0243167E-05 -3.0945417E-04 -3.3795746E-03  2.4921152E-01
   29  2.1147306E-02  4.1953531E-06  1.2083928E-04  9.4491932E-04  4.7860043E-01
   30  1.1065341E-02 -7.6637722E-07 -2.2773722E-05 -5.5493692E-05  9.4074590E-02


                           2p             3p             4p 

    1  9.2952508E+04  5.9640671E-06 -1.8149271E-06  2.5628357E-07
    2  1.5063983E+04  2.8869772E-05 -8.7682892E-06  1.2332766E-06
    3  3.9019215E+03  1.5782857E-04 -4.8132696E-05  6.7937287E-06
    4  1.2954286E+03  7.8623380E-04 -2.3972579E-04  3.3755041E-05
    5  5.0026164E+02  3.3233845E-03 -1.0182503E-03  1.4368753E-04
    6  2.1363490E+02  1.1876716E-02 -3.6530914E-03  5.1479524E-04
    7  9.7892684E+01  3.6036389E-02 -1.1233251E-02  1.5868392E-03
    8  4.7268633E+01  9.1741531E-02 -2.9161528E-02  4.1180046E-03
    9  2.3719790E+01  1.8713275E-01 -6.1343622E-02  8.6963032E-03
   10  1.2180759E+01  2.9227608E-01 -9.8680290E-02  1.3983176E-02
   11  6.3581461E+00  3.2335810E-01 -1.1728971E-01  1.6783412E-02
   12  3.3503930E+00  2.0172422E-01 -4.7309407E-02  6.1702262E-03
   13  1.7457120E+00  5.1048404E-02  1.5480655E-01 -2.4637342E-02
   14  9.1047114E-01  3.4976023E-03  3.4245902E-01 -5.4279281E-02
   15  4.7656273E-01  6.3327266E-04  3.7216254E-01 -6.0839482E-02
   16  2.5241008E-01 -9.9654351E-05  2.2712298E-01 -5.9153006E-02
   17  1.3267387E-01  5.8143956E-05  6.0253715E-02 -1.3448650E-02
   18  5.6688968E-02 -3.2813920E-05  4.0272196E-03  1.9086127E-01
   19  2.7931935E-02  1.8737313E-05 -8.2057011E-05  4.6342918E-01
   20  1.4287797E-02 -1.0455322E-05  2.5701043E-04  3.8224510E-01
   21  7.3813941E-03  2.9242045E-06 -3.7103139E-05  7.0057376E-02




** Ca 40 **



  Large component functions
  -------------------------


                           1s             2s             3s             4s 

    1  1.0422868E+08  6.3812102E-07 -1.8690927E-07  6.4429791E-08 -1.5421818E-08
    2  2.1634511E+07  2.0480453E-06 -6.0024739E-07  2.0693161E-07 -4.9527019E-08
    3  5.8291470E+06  5.7748897E-06 -1.6935716E-06  5.8385851E-07 -1.3976053E-07
    4  1.8110775E+06  1.5438280E-05 -4.5314982E-06  1.5624901E-06 -3.7394780E-07
    5  6.2926853E+05  4.0526340E-05 -1.1903519E-05  4.1042712E-06 -9.8256649E-07
    6  2.3819128E+05  1.0479141E-04 -3.0807873E-05  1.0624958E-05 -2.5426133E-06
    7  9.6520483E+04  2.6680942E-04 -7.8484143E-05  2.7063873E-05 -6.4800748E-06
    8  4.1302138E+04  6.6592904E-04 -1.9612741E-04  6.7655999E-05 -1.6188595E-05
    9  1.8497500E+04  1.6200353E-03 -4.7770792E-04  1.6476275E-04 -3.9457171E-05
   10  8.6144984E+03  3.8288682E-03 -1.1326212E-03  3.9090982E-04 -9.3527140E-05
   11  4.1472383E+03  8.7787815E-03 -2.6097371E-03  9.0082515E-04 -2.1578463E-04
   12  2.0530408E+03  1.9444799E-02 -5.8435839E-03  2.0203188E-03 -4.8339223E-04
   13  1.0405839E+03  4.1215033E-02 -1.2624436E-02  4.3712262E-03 -1.0476669E-03
   14  5.3829511E+02  8.1980953E-02 -2.6058408E-02  9.0637122E-03 -2.1697829E-03
   15  2.8352616E+02  1.4818356E-01 -5.0271055E-02  1.7596323E-02 -4.2240660E-03
   16  1.5171061E+02  2.3054803E-01 -8.8166070E-02  3.1296991E-02 -7.5078514E-03
   17  8.2284882E+01  2.8015817E-01 -1.3159032E-01  4.7775276E-02 -1.1528363E-02
   18  4.5076632E+01  2.2538282E-01 -1.4332438E-01  5.4158500E-02 -1.3067835E-02
   19  2.4746402E+01  9.3839776E-02 -4.7935667E-02  1.8602405E-02 -4.5972373E-03
   20  1.3192215E+01  1.3463035E-02  2.0157451E-01 -8.8486112E-02  2.1944123E-02
   21  7.1828462E+00  7.5954056E-04  4.5780765E-01 -2.6027184E-01  6.6343702E-02
   22  3.9534327E+00  3.4039988E-04  3.8390912E-01 -3.4056729E-01  9.2228781E-02
   23  2.1550471E+00 -8.2989837E-05  1.1272032E-01 -6.0844658E-02  1.1870111E-02
   24  1.1315022E+00 -2.1385459E-05  8.5238554E-03  4.1525775E-01 -1.2731850E-01
   25  5.9166737E-01 -3.1919815E-05  1.6792634E-03  5.8734825E-01 -2.3656450E-01
   26  3.0428391E-01  5.6094356E-07  1.8863356E-04  2.4599934E-01 -2.3586630E-01
   27  1.1295845E-01 -3.1275775E-06  8.1730645E-05  1.3290262E-02  1.0588593E-01
   28  6.5796613E-02  2.8219505E-06 -7.6417226E-05 -3.6692241E-03  4.7512704E-01
   29  3.3643646E-02 -6.7658662E-07  1.0421273E-05  1.1524406E-03  4.9819602E-01
   30  1.6985257E-02  3.1918685E-07 -9.2358315E-06 -1.4288548E-04  1.1669479E-01


                           2p             3p             4p 

    1  1.2657983E+05  5.2911593E-06 -1.7240907E-06  3.5643322E-07
    2  1.9925081E+04  2.5617035E-05 -8.3441371E-06  1.7260898E-06
    3  5.0120193E+03  1.3539401E-04 -4.4190608E-05  9.1325920E-06
    4  1.6294194E+03  6.6957464E-04 -2.1842704E-04  4.5201648E-05
    5  6.2012637E+02  2.8661769E-03 -9.3903402E-04  1.9411551E-04
    6  2.6208769E+02  1.0451113E-02 -3.4362461E-03  7.1160940E-04
    7  1.1919200E+02  3.2415584E-02 -1.0797101E-02  2.2350897E-03
    8  5.7224771E+01  8.4597044E-02 -2.8724875E-02  5.9658049E-03
    9  2.8605375E+01  1.7771115E-01 -6.2302091E-02  1.2950331E-02
   10  1.4660365E+01  2.8647638E-01 -1.0357527E-01  2.1648999E-02
   11  7.6456483E+00  3.2835261E-01 -1.2737351E-01  2.6692681E-02
   12  4.0321084E+00  2.1434927E-01 -5.8042456E-02  1.1458077E-02
   13  2.1067756E+00  5.7912416E-02  1.5764389E-01 -3.9095543E-02
   14  1.0907926E+00  4.2021579E-03  3.7493105E-01 -8.8844149E-02
   15  5.6132890E-01  5.6293368E-04  3.9846815E-01 -1.1063808E-01
   16  2.8635747E-01 -1.0653822E-04  1.9650031E-01 -7.4312317E-02
   17  1.2943369E-01  4.2099716E-05  2.7965698E-02  1.3597955E-01
   18  6.3264906E-02 -3.8646134E-05 -6.7269597E-04  4.2545712E-01
   19  3.0351157E-02  1.2693901E-05  1.4440838E-03  4.5032742E-01
   20  1.4464329E-02 -4.6475395E-06 -1.7337375E-04  1.3053374E-01



  Pseudo-large component functions
  --------------------------------


                           1s             2s             3s             4s 

    1  1.0422868E+08  4.6910180E-08 -1.3732887E-08  4.7334434E-09 -1.1331007E-09
    2  2.1634511E+07  3.7999574E-07 -1.1125559E-07  3.8351787E-08 -9.1781551E-09
    3  5.8291470E+06  1.7588603E-06 -5.1490539E-07  1.7747464E-07 -4.2486046E-08
    4  1.8110775E+06  6.8807725E-06 -2.0147024E-06  6.9452693E-07 -1.6619873E-07
    5  6.2926853E+05  2.3437428E-05 -6.8617186E-06  2.3650033E-06 -5.6621098E-07
    6  2.3819128E+05  7.2724058E-05 -2.1298858E-05  7.3427760E-06 -1.7569467E-06
    7  9.6520483E+04  2.0920174E-04 -6.1272264E-05  2.1118598E-05 -5.0566112E-06
    8  4.1302138E+04  5.6695233E-04 -1.6620957E-04  5.7309016E-05 -1.3711262E-05
    9  1.8497500E+04  1.4570058E-03 -4.2756654E-04  1.4739235E-04 -3.5296649E-05
   10  8.6144984E+03  3.5728411E-03 -1.0517474E-03  3.6281679E-04 -8.6797551E-05
   11  4.1472383E+03  8.3973426E-03 -2.4842069E-03  8.5705206E-04 -2.0529161E-04
   12  2.0530408E+03  1.8915099E-02 -5.6574067E-03  1.9549967E-03 -4.6772628E-04
   13  1.0405839E+03  4.0550607E-02 -1.2363973E-02  4.2789904E-03 -1.0255150E-03
   14  5.3829511E+02  8.1277328E-02 -2.5722514E-02  8.9429261E-03 -2.1407323E-03
   15  2.8352616E+02  1.4765146E-01 -4.9886062E-02  1.7454359E-02 -4.1898051E-03
   16  1.5171061E+02  2.3046926E-01 -8.7797822E-02  3.1154647E-02 -7.4733367E-03
   17  8.2284882E+01  2.8064274E-01 -1.3134668E-01  4.7671420E-02 -1.1502881E-02
   18  4.5076632E+01  2.2604056E-01 -1.4329331E-01  5.4135038E-02 -1.3061851E-02
   19  2.4746402E+01  9.4164287E-02 -4.8078746E-02  1.8667224E-02 -4.6132055E-03
   20  1.3192215E+01  1.3510657E-02  2.0142359E-01 -8.8376070E-02  2.1915687E-02
   21  7.1828462E+00  7.5989825E-04  4.5783921E-01 -2.6018497E-01  6.6318547E-02
   22  3.9534327E+00  3.4150144E-04  3.8403582E-01 -3.4056218E-01  9.2225364E-02
   23  2.1550471E+00 -8.3671215E-05  1.1276589E-01 -6.0880118E-02  1.1882617E-02
   24  1.1315022E+00 -2.1103159E-05  8.5267394E-03  4.1524761E-01 -1.2731042E-01
   25  5.9166737E-01 -3.2203378E-05  1.6797076E-03  5.8736526E-01 -2.3656109E-01
   26  3.0428391E-01  7.1235567E-07  1.8857927E-04  2.4601169E-01 -2.3586744E-01
   27  1.1295845E-01 -3.2742557E-06  8.1808713E-05  1.3290522E-02  1.0588350E-01
   28  6.5796613E-02  2.9790582E-06 -7.6493707E-05 -3.6689590E-03  4.7512788E-01
   29  3.3643646E-02 -7.7029257E-07  1.0462382E-05  1.1522078E-03  4.9819679E-01
   30  1.6985257E-02  3.5387748E-07 -9.2499088E-06 -1.4278795E-04  1.1669539E-01


                           2p             3p             4p 

    1  1.2657983E+05  7.8221137E-07 -2.5523444E-07  5.2726204E-08
    2  1.9925081E+04  1.2484888E-05 -4.0646165E-06  8.4117700E-07
    3  5.0120193E+03  1.0470695E-04 -3.4177067E-05  7.0618959E-06
    4  1.6294194E+03  6.0626906E-04 -1.9770857E-04  4.0915821E-05
    5  6.2012637E+02  2.7475993E-03 -8.9996792E-04  1.8603057E-04
    6  2.6208769E+02  1.0251820E-02 -3.3697558E-03  6.9783195E-04
    7  1.1919200E+02  3.2121014E-02 -1.0696345E-02  2.2141725E-03
    8  5.7224771E+01  8.4228501E-02 -2.8593224E-02  5.9383682E-03
    9  2.8605375E+01  1.7734403E-01 -6.2162886E-02  1.2921198E-02
   10  1.4660365E+01  2.8619323E-01 -1.0345957E-01  2.1624626E-02
   11  7.6456483E+00  3.2819377E-01 -1.2730296E-01  2.6677811E-02
   12  4.0321084E+00  2.1424671E-01 -5.8024512E-02  1.1455209E-02
   13  2.1067756E+00  5.7794529E-02  1.5764189E-01 -3.9093124E-02
   14  1.0907926E+00  4.0835057E-03  3.7493764E-01 -8.8843658E-02
   15  5.6132890E-01  4.6835663E-04  3.9848345E-01 -1.1063886E-01
   16  2.8635747E-01 -2.0547519E-04  1.9651617E-01 -7.4315700E-02
   17  1.2943369E-01 -2.9347264E-05  2.7973909E-02  1.3597560E-01
   18  6.3264906E-02 -1.2153360E-04 -6.6398685E-04  4.2545313E-01
   19  3.0351157E-02  1.2224310E-06  1.4452661E-03  4.5032741E-01
   20  1.4464329E-02 -1.1113548E-04 -1.6219290E-04  1.3052947E-01



  Foldy-Wouthuysen functions
  --------------------------


                           1s             2s             3s             4s 

    1  1.0422868E+08  2.0514917E-06 -6.0400141E-07  2.0830884E-07 -4.9929753E-08
    2  2.1634511E+07  5.7617029E-06 -1.6964375E-06  5.8484610E-07 -1.3977917E-07
    3  5.8291470E+06  1.3364195E-05 -3.9183879E-06  1.3532742E-06 -3.2453825E-07
    4  1.8110775E+06  2.8730799E-05 -8.4053706E-06  2.9012568E-06 -6.9251540E-07
    5  6.2926853E+05  6.0557732E-05 -1.7581178E-05  6.0808897E-06 -1.4586215E-06
    6  2.3819128E+05  1.3047581E-04 -3.7789634E-05  1.3051012E-05 -3.1128438E-06
    7  9.6520483E+04  2.9464581E-04 -8.4999067E-05  2.9383967E-05 -7.0465703E-06
    8  4.1302138E+04  6.9362037E-04 -2.0100177E-04  6.9369569E-05 -1.6558044E-05
    9  1.8497500E+04  1.6566413E-03 -4.8183175E-04  1.6634557E-04 -3.9872690E-05
   10  8.6144984E+03  3.9082966E-03 -1.1462432E-03  3.9556646E-04 -9.4532300E-05
   11  4.1472383E+03  8.9649784E-03 -2.6496057E-03  9.1480629E-04 -2.1924596E-04
   12  2.0530408E+03  1.9814020E-02 -5.9364740E-03  2.0521296E-03 -4.9076658E-04
   13  1.0405839E+03  4.1819890E-02 -1.2787162E-02  4.4278463E-03 -1.0614254E-03
   14  5.3829511E+02  8.2803017E-02 -2.6303202E-02  9.1482828E-03 -2.1896620E-03
   15  2.8352616E+02  1.4909268E-01 -5.0577434E-02  1.7704778E-02 -4.2504481E-03
   16  1.5171061E+02  2.3128703E-01 -8.8496445E-02  3.1417073E-02 -7.5363061E-03
   17  8.2284882E+01  2.8043913E-01 -1.3185606E-01  4.7879546E-02 -1.1554157E-02
   18  4.5076632E+01  2.2521398E-01 -1.4341702E-01  5.4203321E-02 -1.3078459E-02
   19  2.4746402E+01  9.3618874E-02 -4.7812635E-02  1.8565024E-02 -4.5888784E-03
   20  1.3192215E+01  1.3391828E-02  2.0178321E-01 -8.8568019E-02  2.1964400E-02
   21  7.1828462E+00  7.4139992E-04  4.5793615E-01 -2.6036329E-01  6.6367638E-02
   22  3.9534327E+00  3.3567957E-04  3.8388264E-01 -3.4059490E-01  9.2238000E-02
   23  2.1550471E+00 -8.5536958E-05  1.1268710E-01 -6.0805596E-02  1.1859072E-02
   24  1.1315022E+00 -2.1973280E-05  8.5166236E-03  4.1529058E-01 -1.2732763E-01
   25  5.9166737E-01 -3.2421010E-05  1.6779928E-03  5.8735305E-01 -2.3656879E-01
   26  3.0428391E-01  4.3859149E-07  1.8810464E-04  2.4599288E-01 -2.3586576E-01
   27  1.1295845E-01 -3.2309213E-06  8.1741999E-05  1.3289686E-02  1.0588789E-01
   28  6.5796613E-02  2.8051198E-06 -7.6531089E-05 -3.6703596E-03  4.7512878E-01
   29  3.3643646E-02 -7.0779846E-07  1.0457018E-05  1.1526629E-03  4.9819568E-01
   30  1.6985257E-02  3.1200762E-07 -9.2942264E-06 -1.4283648E-04  1.1669453E-01


                           2p             3p             4p 

    1  1.2657983E+05  5.6045705E-06 -1.8231835E-06  3.7649519E-07
    2  1.9925081E+04  2.5634609E-05 -8.3212128E-06  1.7225948E-06
    3  5.0120193E+03  1.3481504E-04 -4.3949405E-05  9.0775889E-06
    4  1.6294194E+03  6.7241263E-04 -2.1914062E-04  4.5356218E-05
    5  6.2012637E+02  2.8840536E-03 -9.4461796E-04  1.9524821E-04
    6  2.6208769E+02  1.0500846E-02 -3.4519334E-03  7.1487849E-04
    7  1.1919200E+02  3.2514645E-02 -1.0829540E-02  2.2417549E-03
    8  5.7224771E+01  8.4748509E-02 -2.8776224E-02  5.9765301E-03
    9  2.8605375E+01  1.7788023E-01 -6.2362993E-02  1.2962964E-02
   10  1.4660365E+01  2.8660249E-01 -1.0362400E-01  2.1659347E-02
   11  7.6456483E+00  3.2840014E-01 -1.2740146E-01  2.6698715E-02
   12  4.0321084E+00  2.1433388E-01 -5.8034418E-02  1.1456382E-02
   13  2.1067756E+00  5.7899286E-02  1.5766943E-01 -3.9101617E-02
   14  1.0907926E+00  4.1995739E-03  3.7494674E-01 -8.8847654E-02
   15  5.6132890E-01  5.6277987E-04  3.9847090E-01 -1.1063973E-01
   16  2.8635747E-01 -1.0669006E-04  1.9649797E-01 -7.4312220E-02
   17  1.2943369E-01  4.2130697E-05  2.7965006E-02  1.3598092E-01
   18  6.3264906E-02 -3.8674852E-05 -6.7287079E-04  4.2545827E-01
   19  3.0351157E-02  1.2707052E-05  1.4441159E-03  4.5032747E-01
   20  1.4464329E-02 -4.6529575E-06 -1.7338207E-04  1.3053359E-01





Exponents of 4s4p correlating functions
---------------------------------------

           d               d               f               f               g

K    9.5241299E-02   2.6333383E-02   6.0689141E-02   1.0000000E+42   1.0000000E+42
Ca   1.6321842E-01   7.1754296E-02   1.9905880E-01   1.1838517E-01   1.8606245E-01




Exponents of 3s3p correlating functions
---------------------------------------

           d               d               d               f               f               g
 
K    2.8779832E+00   1.1395084E+00   4.7022903E-01   1.6196915E+00   6.9909869E-01   1.2955383E+00
Ca   6.0987365E+00   1.7041708E+00   6.5653840E-01   1.9760026E+00   8.7401540E-01   1.6029869E+00




Exponents of 2s2p correlating functions
-------------------------------------

           d               d               d               f               f               g

K    4.4958083E+01   1.6284713E+01   6.2619567E+00   2.6449102E+01   9.8698386E+00   1.9100075E+01
Ca   5.1182714E+01   1.8586302E+01   7.1755922E+00   3.0057660E+01   1.1263617E+01   2.1735917E+01




Exponents of 3s3p polarizing functions
--------------------------------------

           s               p               d               f               g

K    8.7589161E-02   5.8769131E-02   1.6328026E-01   2.4275195E-01   4.4985702E-01
Ca   1.3228809E-01   1.2449453E-01   2.3620695E-01   3.1445002E-01   5.7671667E-01
