Warning: no access to tty (Bad file number).
Thus no job control in this shell.
test23 - CH4, G90 output, polarization potential no sym
Tue Jun 17 09:41:45 DST 2003
877.7u 16.7s 15:07 98% 0+0k 2093+33io 1406pf+0w

**********************************************************************
SetUp - set up command scripts
**********************************************************************

Work directory (wrkdir) = tst24169745
Temporary directory /work/24748.titan.tamu.edu
Execution on  titan
Machine type is  SGIR
Use  4  processors
Program Version =  s
Location of executable files =  /tmp/rrl581a/polyangd/vers
psx defined as:
psx	ps -e
Moving to /work/24748.titan.tamu.edu/tst24169745

**********************************************************************
AddData - add data to data file
**********************************************************************


----------------------------------------------------------------------
adt - Add data to data file
----------------------------------------------------------------------

 PtGrp  'C1'   # point group to use
 DoSym  'yes'  # compute the blms
 LMax   15     # maximum l to be used for wave functions
 LMaxI  30     # maximum l value used to determine numerical angular grids
 LMaxA  12     # maximum l included at large r
 LMax2  30     # maximum l to be used for potentials
 PrintFlag 0   # no extra printing
 MMax   -1     # maximum m to use (-1 means use LMax)
 MMaxI  -1     # maximum m to use in angular integrations (-1 means us LMaxI)
 ECenter  0.0 0.0 0.0 # center for exapnding about
 RMax   8.5    # maximum R in inner grid
 EMax  50.0    # EMax, maximum asymptotic energy in eV
  EngForm      # Energy formulas
   0 1         # charge, formula type
   5           # number of terms in the formulas
   2.0 -1.0    # orbital occupation and coefficient for the K operators
   2.0 -1.0
   2.0 -1.0
   2.0 -1.0
   2.0 -1.0
  End
  PCutRd  1.0e-8  # cutoff factor used in the radial grids
  VCorr 'PZ'
  AsyPol
 0.25  # SwitchD, distance where switching function is down to 0.1
 1     # nterm, number of terms needed to define asymptotic potential
 1     # center for polarization term 1 is for C atom
 1     # ittyp type of polarization term, = 1 for spherically symmetric
       # = 2 for reading in the full tensor
 17.50 # value of the spherical polarizability
 3     # icrtyp, flag to determine where r match is, 3 for second crossing
       # or at nearest approach
 0     # ilntyp, flag to determine what matching line is used, 0 - use
       # l = 0 radial function as matching function
 End
 ScatEng 1 0.5      # list of scattering energies
 FegeEng 0.477398   # Energy correction used in the fege potential
 ScatContSym 'A'  # Scattering symmetry
 LMaxK   3     # Maximum l in the K matirx
IterMax  15    # Maximum Number of iterations
GrnType  0     # type of Green function (0 -> K matrix, 1 -> T matrix)
CnvgKMat 1.0e-6 # Convergence of the K matrix
NIntReg  10    # Number of integration regions, number needed is controlled
               # by the instability in the integrator
LMaxEx   -1    # -1 implies all terms (2*LMax) alternatively one can use just
               # LMax to save computer time

**********************************************************************
Convert - Convert file /home/rrl581a/polyangd/tests/test23.g90
          using the g90 conversion program
**********************************************************************


----------------------------------------------------------------------
g90cnv - G90 conversion program
----------------------------------------------------------------------

 Begining timer 09:41:46.637 2003/06/17 GMT -05:00
 Unit which contains output from g90 (iuin) =   50
 Output unit for geometry information (iugeom) =   51
 Output unit for orbital information (iuorb) =   82
 Expansion center is (in atomic units) -
     0.0000000000   0.0000000000   0.0000000000
 Convert G90 output 09:41:46.684 2003/06/17 GMT -05:00
 delt cpu =     0.0  tot cpu =     0.0  tot wall =     0.0
Tue Jun 17 09:41:46 DST 2003
0.0u 0.0s 0:00 66% 0+0k 4+2io 2pf+0w

**********************************************************************
GetBlms - Compute b_(lm)s for point group C1
**********************************************************************


----------------------------------------------------------------------
symgen - Symmetry function generation program
----------------------------------------------------------------------

 Begining timer 09:41:46.879 2003/06/17 GMT -05:00
 lmax =   30
 iuout (unit to put out final bs formatted) =   42
 iumatrep (unit for output of matrix representation of the group    0
 iprnfg =    0
 calculation type (calctp) = table
 representation form (rtype) = real
 Number of redundant theta regions (1 or 2) (nthd) =    1
 Number of redundant phi regions (1, 2, or 4) (nphid) =    1
 The representation is expected to be real
 Symmetry Information - Table form
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 A         1         1        961
 Generate blms 09:41:46.904 2003/06/17 GMT -05:00
 delt cpu =     0.0  tot cpu =     0.0  tot wall =     0.0

----------------------------------------------------------------------
symgen - Symmetry function generation program
----------------------------------------------------------------------

 Begining timer 09:41:46.952 2003/06/17 GMT -05:00
 lmax =   15
 iuout (unit to put out final bs formatted) =   40
 iumatrep (unit for output of matrix representation of the group    0
 iprnfg =    0
 calculation type (calctp) = table
 representation form (rtype) = real
 Number of redundant theta regions (1 or 2) (nthd) =    1
 Number of redundant phi regions (1, 2, or 4) (nphid) =    1
 The representation is expected to be real
 Symmetry Information - Table form
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 A         1         1        256
 Generate blms 09:41:46.964 2003/06/17 GMT -05:00
 delt cpu =     0.0  tot cpu =     0.0  tot wall =     0.0

----------------------------------------------------------------------
GetIRep - compute matrix representation of the symmetry operations
----------------------------------------------------------------------

 Begining timer 09:41:47.005 2003/06/17 GMT -05:00
input unit for the blms (iuin) =   40
 iumatrep (unit for output of matrix representation of the group   43
 iprnfg =    0
 representation form (rtype) = real
 The representation is expected to be real
 Symmetry Information
 Number of symmetry operations =     1
 symmetry operations
   1   0.000000E+00   0.000000E+00   0.100000E+01   0.000000E+00   0.000000E+00
     REAL PART - character table (ctab) matrix
     ROW  1
  0.10000000E+01
 The dimension of each irreducable representation is
    A     (  1)
 Number of symmetry operations in the abelian subgroup (excluding E) =    0
 Generate blms 09:41:47.018 2003/06/17 GMT -05:00
 delt cpu =     0.0  tot cpu =     0.0  tot wall =     0.0
Tue Jun 17 09:41:47 DST 2003
0.2u 0.1s 0:00 95% 0+0k 11+1io 0pf+0w

**********************************************************************
ExpOrb - create grid and expand orbitals
**********************************************************************

Tue Jun 17 09:41:47 DST 2003
0.0u 0.0s 0:00 90% 0+0k 0+0io 0pf+0w

----------------------------------------------------------------------
GenGrid - Generate Radial Grid
----------------------------------------------------------------------

Unit for geometry information (iUGeom) =   51
Unit fo basis function and orbital coefficients (iUOrb) =   82
Unit for the generated grid (iUGrd) =   54
Maximum R in the grid (RMax) =     8.50000
Factors to determine step sizes in the various regions:
In regions controlled by Gaussians (HFacGauss) =   30.0
In regions controlled by the wave length (HFacWave) =  120.0
Maximum asymptotic kinetic energy (EMAx) =  50.00000 eV

    1  Center at =     0.00000  Alpha Max = 0.30475E+04
    2  Center at =     2.04723  Alpha Max = 0.18731E+02

Generated Grid

  irg  nin  ntot      step          R end
    1   32    32    0.19094E-03     0.00611
    2    8    40    0.20367E-03     0.00774
    3    8    48    0.25799E-03     0.00980
    4    8    56    0.32678E-03     0.01242
    5    8    64    0.41392E-03     0.01573
    6    8    72    0.52430E-03     0.01992
    7    8    80    0.66412E-03     0.02524
    8    8    88    0.84122E-03     0.03197
    9    8    96    0.10655E-02     0.04049
   10    8   104    0.13497E-02     0.05129
   11    8   112    0.17096E-02     0.06496
   12    8   120    0.21655E-02     0.08229
   13    8   128    0.27430E-02     0.10423
   14    8   136    0.34744E-02     0.13203
   15    8   144    0.44009E-02     0.16724
   16    8   152    0.55745E-02     0.21183
   17    8   160    0.70610E-02     0.26832
   18    8   168    0.89440E-02     0.33987
   19   64   232    0.10990E-01     1.04322
   20   56   288    0.10990E-01     1.65864
   21    8   296    0.10168E-01     1.73999
   22    8   304    0.80388E-02     1.80430
   23    8   312    0.63561E-02     1.85515
   24    8   320    0.50257E-02     1.89535
   25    8   328    0.39737E-02     1.92714
   26    8   336    0.31420E-02     1.95228
   27    8   344    0.24843E-02     1.97215
   28   24   368    0.24355E-02     2.03060
   29    8   376    0.20778E-02     2.04723
   30   32   408    0.24355E-02     2.12516
   31    8   416    0.25979E-02     2.14595
   32    8   424    0.32907E-02     2.17227
   33    8   432    0.41682E-02     2.20562
   34    8   440    0.52797E-02     2.24786
   35    8   448    0.66877E-02     2.30136
   36    8   456    0.84710E-02     2.36913
   37    8   464    0.10730E-01     2.45497
   38    8   472    0.13591E-01     2.56370
   39   64   536    0.13657E-01     3.43772
   40   64   600    0.13657E-01     4.31175
   41   64   664    0.13657E-01     5.18577
   42   64   728    0.13657E-01     6.05980
   43   64   792    0.13657E-01     6.93382
   44   64   856    0.13657E-01     7.80785
   45   48   904    0.13657E-01     8.46337
   46    8   912    0.45790E-02     8.50000

----------------------------------------------------------------------
anggct - Program to generate angular functions
----------------------------------------------------------------------

 Begining timer 09:41:47.348 2003/06/17 GMT -05:00
Maximum scattering l (lmaxs) =   15
Maximum scattering m (mmaxs) =   15
Maximum numerical integration l (lmaxi) =   30
Maximum numerical integration m (mmaxi) =   30
Minimum l to include in the asymptotic region (lmasym) =   12
Parameter used to determine the cutoff points (pcutar) =  0.10000000E-07
Input unit for full symmetry blms (iuins) =   40
Input unit for abelian sub-group blms (iuini) =   42
Unit for geometry information (iugeom) =   51
Unit for radial grid information (iugrd) =   54
Output unit for angular grid and functions (iuang) =   41
Output unit for angular grid cutoffs (iuanrd) =   62
Print flag (iprnfg) =    0
 Actual value of lmasym found =     14
Number of regions of the same l expansion (NAngReg) =   11
 Point group from iuins is C1
 From iuins nthd =    1  nphid =    1  nabop =    0

 Number of radial functions in full symmetry
   1 Symmetry type A     1  Number of radial functions =    256

 Number of radial functions in abelian subgroup
   1 Symmetry type A     1  Number of radial functions =    961

 For analytic integrations ntheta =     32  nphi =     64
 For numerical integrations ntheti =     64 nphii =    124

 Maximum parameters needed
 Parameter         Value  Value Needed
     maxlm           280           256
    maxlma           980           961
    maxlmh           400           256
    maxthe            58            32
    maxphi           110            64
    maxthi           112            64
    maxpii           220           124
    maxfun          2602           256
    maxfub         10202           961
 Define angular grid 09:41:52.729 2003/06/17 GMT -05:00
 delt cpu =     5.1  tot cpu =     5.1  tot wall =     5.4
5.1u 0.3s 0:05 98% 0+0k 4+3io 1pf+0w

----------------------------------------------------------------------
RotOrb - Determine rotation of degenerate orbitals
----------------------------------------------------------------------

 Unit for geometry information (iugeom) =   51
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for information about l cutoff regions (iuanrd) =   62
 Unit for basis function and orbital coefficients (iuorb) =  -82
 First orbital to expand (mofr) =    0
 Last orbital to expand (moto) =    0
 Output file for rotated and typed orbitals (iUOrbSym) =   52
 Begining timer 09:41:52.826 2003/06/17 GMT -05:00

 R of maximum density
     1  A     1 at max irg =   18  r =   0.16724
     2  A     1 at max irg =   33  r =   1.39489
     3  A     1 at max irg =   42  r =   1.95228
     4  A     1 at max irg =   42  r =   1.95228
     5  A     1 at max irg =   42  r =   1.95228

Rotation coefficients for orbital     1  grp =    1 A     1
     1  1.0000000000

Rotation coefficients for orbital     2  grp =    2 A     1
     2  1.0000000000

Rotation coefficients for orbital     3  grp =    3 A     1
     3  1.0000000000

Rotation coefficients for orbital     4  grp =    4 A     1
     4  1.0000000000

Rotation coefficients for orbital     5  grp =    5 A     1
     5  1.0000000000
Number of orbital groups and degeneracis are         5
  1  1  1  1  1
Number of orbital groups and number of electrons when fully occupied
         5
  2  2  2  2  2
 Compute final expansions 09:41:59.140 2003/06/17 GMT -05:00
 delt cpu =     6.1  tot cpu =     6.1  tot wall =     6.3
Tue Jun 17 09:41:59 DST 2003
11.2u 0.4s 0:12 97% 0+0k 11+3io 5pf+0w

----------------------------------------------------------------------
ExpOrb - Single Center Expansion Program
----------------------------------------------------------------------

 Unit for geometry information (iugeom) =   51
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for information about l cutoff regions (iuanrd) =   62
 Unit for basis function and orbital coefficients (iuorb) =   52
 Unit for output of single center expanded orbitals (iuout) =   55
 First orbital to expand (mofr) =    0
 Last orbital to expand (moto) =    0
 Begining timer 09:41:59.217 2003/06/17 GMT -05:00
 Number of r points in each I/O block (nrpibk) =   16
 Number of blocks in each function (nblks) =   60
 Number of r points in each in memory block (nrpibko) =   96
 Direct access record sizxe (real words) (nsize) = 4096
 Total scratch file size in bytes =        9830400

 Normalization integral
 Sum(    1) =   0.9999936555
 Sum(    2) =   0.0000000000
 Sum(    3) =   0.0000000000
 Sum(    4) =   0.0000000000
 Sum(    5) =   0.0000000000
 Sum(    6) =   0.0000000000
 Sum(    7) =   0.0000000000
 Sum(    8) =   0.0000000000
 Sum(    9) =   0.0000000000
 Sum(   10) =   0.0000000000
 Sum(   11) =   0.0000000000
 Sum(   12) =   0.0000000000
 Sum(   13) =   0.0000000000
 Sum(   14) =   0.0000008288
 Sum(   15) =   0.0000000000
 Sum(   16) =   0.0000000000
 Sum(   17) =   0.0000000212
 Sum(   18) =   0.0000000000
 Sum(   19) =   0.0000000000
 Sum(   20) =   0.0000000000
 Sum(   21) =   0.0000000000
 Sum(   22) =   0.0000000000
 Sum(   23) =   0.0000000000
 Sum(   24) =   0.0000000151
 Sum(   25) =   0.0000000000
 Sum(   26) =   0.0000000000
 Sum(   27) =   0.0000000000
 Sum(   28) =   0.0000000000
 Sum(   29) =   0.0000000000
 Sum(   30) =   0.0000000000
 Sum(   31) =   0.0000000000
 Sum(   32) =   0.0000000000
 Sum(   33) =   0.0000000000
 Sum(   34) =   0.0000000000
 Sum(   35) =   0.0000000000
 Sum(   36) =   0.0000000000
 Sum(   37) =   0.0000000001
 Sum(   38) =   0.0000000000
 Sum(   39) =   0.0000000000
 Sum(   40) =   0.0000000000
 Sum(   41) =   0.0000000000
 Sum(   42) =   0.0000000000
 Sum(   43) =   0.0000000000
 Sum(   44) =   0.0000000009
 Sum(   45) =   0.0000000000
 Sum(   46) =   0.0000000000
 Sum(   47) =   0.0000000000
 Sum(   48) =   0.0000000000
 Sum(   49) =   0.0000000000
 Sum(   50) =   0.0000000000
 Sum(   51) =   0.0000000000
 Sum(   52) =   0.0000000000
 Sum(   53) =   0.0000000000
 Sum(   54) =   0.0000000002
 Sum(   55) =   0.0000000000
 Sum(   56) =   0.0000000000
 Sum(   57) =   0.0000000000
 Sum(   58) =   0.0000000000
 Sum(   59) =   0.0000000000
 Sum(   60) =   0.0000000000
 Sum(   61) =   0.0000000000
 Sum(   62) =   0.0000000002
 Sum(   63) =   0.0000000000
 Sum(   64) =   0.0000000000
 Sum(   65) =   0.0000000000
 Sum(   66) =   0.0000000000
 Sum(   67) =   0.0000000000
 Sum(   68) =   0.0000000000
 Sum(   69) =   0.0000000000
 Sum(   70) =   0.0000000000
 Sum(   71) =   0.0000000000
 Sum(   72) =   0.0000000000
 Sum(   73) =   0.0000000000
 Sum(   74) =   0.0000000000
 Sum(   75) =   0.0000000000
 Sum(   76) =   0.0000000000
 Sum(   77) =   0.0000000000
 Sum(   78) =   0.0000000000
 Sum(   79) =   0.0000000000
 Sum(   80) =   0.0000000000
 Sum(   81) =   0.0000000000
 Sum(   82) =   0.0000000000
 Sum(   83) =   0.0000000000
 Sum(   84) =   0.0000000000
 Sum(   85) =   0.0000000000
 Sum(   86) =   0.0000000000
 Sum(   87) =   0.0000000000
 Sum(   88) =   0.0000000000
 Sum(   89) =   0.0000000000
 Sum(   90) =   0.0000000000
 Sum(   91) =   0.0000000000
 Sum(   92) =   0.0000000000
 Sum(   93) =   0.0000000000
 Sum(   94) =   0.0000000001
 Sum(   95) =   0.0000000000
 Sum(   96) =   0.0000000000
 Sum(   97) =   0.0000000000
 Sum(   98) =   0.0000000000
 Sum(   99) =   0.0000000000
 Sum(  100) =   0.0000000000
 Sum(  101) =   0.0000000000
 Sum(  102) =   0.0000000000
 Sum(  103) =   0.0000000000
 Sum(  104) =   0.0000000000
 Sum(  105) =   0.0000000000
 Sum(  106) =   0.0000000000
 Sum(  107) =   0.0000000000
 Sum(  108) =   0.0000000000
 Sum(  109) =   0.0000000000
 Sum(  110) =   0.0000000000
 Sum(  111) =   0.0000000000
 Sum(  112) =   0.0000000000
 Sum(  113) =   0.0000000000
 Sum(  114) =   0.0000000000
 Sum(  115) =   0.0000000000
 Sum(  116) =   0.0000000000
 Sum(  117) =   0.0000000000
 Sum(  118) =   0.0000000000
 Sum(  119) =   0.0000000000
 Sum(  120) =   0.0000000000
 Sum(  121) =   0.0000000000
 Sum(  122) =   0.0000000000
 Sum(  123) =   0.0000000000
 Sum(  124) =   0.0000000000
 Sum(  125) =   0.0000000000
 Sum(  126) =   0.0000000000
 Sum(  127) =   0.0000000000
 Sum(  128) =   0.0000000000
 Sum(  129) =   0.0000000000
 Sum(  130) =   0.0000000000
 Sum(  131) =   0.0000000000
 Sum(  132) =   0.0000000000
 Sum(  133) =   0.0000000000
 Sum(  134) =   0.0000000000
 Sum(  135) =   0.0000000000
 Sum(  136) =   0.0000000000
 Sum(  137) =   0.0000000000
 Sum(  138) =   0.0000000000
 Sum(  139) =   0.0000000000
 Sum(  140) =   0.0000000000
 Sum(  141) =   0.0000000000
 Sum(  142) =   0.0000000000
 Sum(  143) =   0.0000000000
 Sum(  144) =   0.0000000000
 Sum(  145) =   0.0000000000
 Sum(  146) =   0.0000000000
 Sum(  147) =   0.0000000000
 Sum(  148) =   0.0000000000
 Sum(  149) =   0.0000000000
 Sum(  150) =   0.0000000000
 Sum(  151) =   0.0000000000
 Sum(  152) =   0.0000000000
 Sum(  153) =   0.0000000000
 Sum(  154) =   0.0000000000
 Sum(  155) =   0.0000000000
 Sum(  156) =   0.0000000000
 Sum(  157) =   0.0000000000
 Sum(  158) =   0.0000000000
 Sum(  159) =   0.0000000000
 Sum(  160) =   0.0000000000
 Sum(  161) =   0.0000000000
 Sum(  162) =   0.0000000000
 Sum(  163) =   0.0000000000
 Sum(  164) =   0.0000000000
 Sum(  165) =   0.0000000000
 Sum(  166) =   0.0000000000
 Sum(  167) =   0.0000000000
 Sum(  168) =   0.0000000000
 Sum(  169) =   0.0000000000
 Sum(  170) =   0.0000000000
 Sum(  171) =   0.0000000000
 Sum(  172) =   0.0000000000
 Sum(  173) =   0.0000000000
 Sum(  174) =   0.0000000000
 Sum(  175) =   0.0000000000
 Sum(  176) =   0.0000000000
 Sum(  177) =   0.0000000000
 Sum(  178) =   0.0000000000
 Sum(  179) =   0.0000000000
 Sum(  180) =   0.0000000000
 Sum(  181) =   0.0000000000
 Sum(  182) =   0.0000000000
 Sum(  183) =   0.0000000000
 Sum(  184) =   0.0000000000
 Sum(  185) =   0.0000000000
 Sum(  186) =   0.0000000000
 Sum(  187) =   0.0000000000
 Sum(  188) =   0.0000000000
 Sum(  189) =   0.0000000000
 Sum(  190) =   0.0000000000
 Sum(  191) =   0.0000000000
 Sum(  192) =   0.0000000000
 Sum(  193) =   0.0000000000
 Sum(  194) =   0.0000000000
 Sum(  195) =   0.0000000000
 Sum(  196) =   0.0000000000
 Sum(  197) =   0.0000000000
 Sum(  198) =   0.0000000000
 Sum(  199) =   0.0000000000
 Sum(  200) =   0.0000000000
 Sum(  201) =   0.0000000000
 Sum(  202) =   0.0000000000
 Sum(  203) =   0.0000000000
 Sum(  204) =   0.0000000000
 Sum(  205) =   0.0000000000
 Sum(  206) =   0.0000000000
 Sum(  207) =   0.0000000000
 Sum(  208) =   0.0000000000
 Sum(  209) =   0.0000000000
 Sum(  210) =   0.0000000000
 Sum(  211) =   0.0000000000
 Sum(  212) =   0.0000000000
 Sum(  213) =   0.0000000000
 Sum(  214) =   0.0000000000
 Sum(  215) =   0.0000000000
 Sum(  216) =   0.0000000000
 Sum(  217) =   0.0000000000
 Sum(  218) =   0.0000000000
 Sum(  219) =   0.0000000000
 Sum(  220) =   0.0000000000
 Sum(  221) =   0.0000000000
 Sum(  222) =   0.0000000000
 Sum(  223) =   0.0000000000
 Sum(  224) =   0.0000000000
 Sum(  225) =   0.0000000000
 Sum(  226) =   0.0000000000
 Sum(  227) =   0.0000000000
 Sum(  228) =   0.0000000000
 Sum(  229) =   0.0000000000
 Sum(  230) =   0.0000000000
 Sum(  231) =   0.0000000000
 Sum(  232) =   0.0000000000
 Sum(  233) =   0.0000000000
 Sum(  234) =   0.0000000000
 Sum(  235) =   0.0000000000
 Sum(  236) =   0.0000000000
 Sum(  237) =   0.0000000000
 Sum(  238) =   0.0000000000
 Sum(  239) =   0.0000000000
 Sum(  240) =   0.0000000000
 Sum(  241) =   0.0000000000
 Sum(  242) =   0.0000000000
 Sum(  243) =   0.0000000000
 Sum(  244) =   0.0000000000
 Sum(  245) =   0.0000000000
 Sum(  246) =   0.0000000000
 Sum(  247) =   0.0000000000
 Sum(  248) =   0.0000000000
 Sum(  249) =   0.0000000000
 Sum(  250) =   0.0000000000
 Sum(  251) =   0.0000000000
 Sum(  252) =   0.0000000000
 Sum(  253) =   0.0000000000
 Sum(  254) =   0.0000000000
 Sum(  255) =   0.0000000000
 Sum(  256) =   0.0000000000
 Total      =   0.9999945223
 Orbital     1 of  A     1 symmetry
     Normalization coefficient =   1.00000274

 Normalization integral
 Sum(    1) =   0.9666628804
 Sum(    2) =   0.0000000000
 Sum(    3) =   0.0000000000
 Sum(    4) =   0.0000000000
 Sum(    5) =   0.0000000000
 Sum(    6) =   0.0000000000
 Sum(    7) =   0.0000000000
 Sum(    8) =   0.0000000000
 Sum(    9) =   0.0000000000
 Sum(   10) =   0.0000000000
 Sum(   11) =   0.0000000000
 Sum(   12) =   0.0000000000
 Sum(   13) =   0.0000000000
 Sum(   14) =   0.0256493029
 Sum(   15) =   0.0000000000
 Sum(   16) =   0.0000000000
 Sum(   17) =   0.0030738524
 Sum(   18) =   0.0000000000
 Sum(   19) =   0.0000000000
 Sum(   20) =   0.0000000000
 Sum(   21) =   0.0000000000
 Sum(   22) =   0.0000000000
 Sum(   23) =   0.0000000000
 Sum(   24) =   0.0021956089
 Sum(   25) =   0.0000000000
 Sum(   26) =   0.0000000000
 Sum(   27) =   0.0000000000
 Sum(   28) =   0.0000000000
 Sum(   29) =   0.0000000000
 Sum(   30) =   0.0000000000
 Sum(   31) =   0.0000000000
 Sum(   32) =   0.0000000000
 Sum(   33) =   0.0000000000
 Sum(   34) =   0.0000000000
 Sum(   35) =   0.0000000000
 Sum(   36) =   0.0000000000
 Sum(   37) =   0.0001797656
 Sum(   38) =   0.0000000000
 Sum(   39) =   0.0000000000
 Sum(   40) =   0.0000000000
 Sum(   41) =   0.0000000000
 Sum(   42) =   0.0000000000
 Sum(   43) =   0.0000000000
 Sum(   44) =   0.0012583594
 Sum(   45) =   0.0000000000
 Sum(   46) =   0.0000000000
 Sum(   47) =   0.0000000000
 Sum(   48) =   0.0000000000
 Sum(   49) =   0.0000000000
 Sum(   50) =   0.0000000000
 Sum(   51) =   0.0000000000
 Sum(   52) =   0.0000000000
 Sum(   53) =   0.0000000000
 Sum(   54) =   0.0003486235
 Sum(   55) =   0.0000000000
 Sum(   56) =   0.0000000000
 Sum(   57) =   0.0000000000
 Sum(   58) =   0.0000000000
 Sum(   59) =   0.0000000000
 Sum(   60) =   0.0000000000
 Sum(   61) =   0.0000000000
 Sum(   62) =   0.0002949891
 Sum(   63) =   0.0000000000
 Sum(   64) =   0.0000000000
 Sum(   65) =   0.0000207435
 Sum(   66) =   0.0000000000
 Sum(   67) =   0.0000000000
 Sum(   68) =   0.0000000000
 Sum(   69) =   0.0000000000
 Sum(   70) =   0.0000000000
 Sum(   71) =   0.0000000000
 Sum(   72) =   0.0000058668
 Sum(   73) =   0.0000000000
 Sum(   74) =   0.0000000000
 Sum(   75) =   0.0000000000
 Sum(   76) =   0.0000000000
 Sum(   77) =   0.0000000000
 Sum(   78) =   0.0000000000
 Sum(   79) =   0.0000000000
 Sum(   80) =   0.0000136194
 Sum(   81) =   0.0000000000
 Sum(   82) =   0.0000000000
 Sum(   83) =   0.0000000000
 Sum(   84) =   0.0000000000
 Sum(   85) =   0.0000000000
 Sum(   86) =   0.0000243228
 Sum(   87) =   0.0000000000
 Sum(   88) =   0.0000000000
 Sum(   89) =   0.0000000000
 Sum(   90) =   0.0000000000
 Sum(   91) =   0.0000000000
 Sum(   92) =   0.0000000000
 Sum(   93) =   0.0000000000
 Sum(   94) =   0.0001053989
 Sum(   95) =   0.0000000000
 Sum(   96) =   0.0000000000
 Sum(   97) =   0.0000000000
 Sum(   98) =   0.0000000000
 Sum(   99) =   0.0000000000
 Sum(  100) =   0.0000000000
 Sum(  101) =   0.0000191803
 Sum(  102) =   0.0000000000
 Sum(  103) =   0.0000000000
 Sum(  104) =   0.0000000000
 Sum(  105) =   0.0000000000
 Sum(  106) =   0.0000000000
 Sum(  107) =   0.0000000000
 Sum(  108) =   0.0000389507
 Sum(  109) =   0.0000000000
 Sum(  110) =   0.0000000000
 Sum(  111) =   0.0000000000
 Sum(  112) =   0.0000000000
 Sum(  113) =   0.0000000000
 Sum(  114) =   0.0000000000
 Sum(  115) =   0.0000000000
 Sum(  116) =   0.0000551801
 Sum(  117) =   0.0000000000
 Sum(  118) =   0.0000000000
 Sum(  119) =   0.0000000000
 Sum(  120) =   0.0000000000
 Sum(  121) =   0.0000000000
 Sum(  122) =   0.0000000000
 Sum(  123) =   0.0000000000
 Sum(  124) =   0.0000000000
 Sum(  125) =   0.0000000000
 Sum(  126) =   0.0000082081
 Sum(  127) =   0.0000000000
 Sum(  128) =   0.0000000000
 Sum(  129) =   0.0000000000
 Sum(  130) =   0.0000000000
 Sum(  131) =   0.0000000000
 Sum(  132) =   0.0000000000
 Sum(  133) =   0.0000000000
 Sum(  134) =   0.0000039109
 Sum(  135) =   0.0000000000
 Sum(  136) =   0.0000000000
 Sum(  137) =   0.0000000000
 Sum(  138) =   0.0000000000
 Sum(  139) =   0.0000000000
 Sum(  140) =   0.0000000000
 Sum(  141) =   0.0000000000
 Sum(  142) =   0.0000064216
 Sum(  143) =   0.0000000000
 Sum(  144) =   0.0000000000
 Sum(  145) =   0.0000001250
 Sum(  146) =   0.0000000000
 Sum(  147) =   0.0000000000
 Sum(  148) =   0.0000000000
 Sum(  149) =   0.0000000000
 Sum(  150) =   0.0000000000
 Sum(  151) =   0.0000000000
 Sum(  152) =   0.0000038912
 Sum(  153) =   0.0000000000
 Sum(  154) =   0.0000000000
 Sum(  155) =   0.0000000000
 Sum(  156) =   0.0000000000
 Sum(  157) =   0.0000000000
 Sum(  158) =   0.0000000000
 Sum(  159) =   0.0000000000
 Sum(  160) =   0.0000105798
 Sum(  161) =   0.0000000000
 Sum(  162) =   0.0000000000
 Sum(  163) =   0.0000000000
 Sum(  164) =   0.0000000000
 Sum(  165) =   0.0000000000
 Sum(  166) =   0.0000000000
 Sum(  167) =   0.0000000000
 Sum(  168) =   0.0000002133
 Sum(  169) =   0.0000000000
 Sum(  170) =   0.0000000000
 Sum(  171) =   0.0000000000
 Sum(  172) =   0.0000000000
 Sum(  173) =   0.0000000000
 Sum(  174) =   0.0000052715
 Sum(  175) =   0.0000000000
 Sum(  176) =   0.0000000000
 Sum(  177) =   0.0000000000
 Sum(  178) =   0.0000000000
 Sum(  179) =   0.0000000000
 Sum(  180) =   0.0000000000
 Sum(  181) =   0.0000000000
 Sum(  182) =   0.0000051882
 Sum(  183) =   0.0000000000
 Sum(  184) =   0.0000000000
 Sum(  185) =   0.0000000000
 Sum(  186) =   0.0000000000
 Sum(  187) =   0.0000000000
 Sum(  188) =   0.0000000000
 Sum(  189) =   0.0000000000
 Sum(  190) =   0.0000108481
 Sum(  191) =   0.0000000000
 Sum(  192) =   0.0000000000
 Sum(  193) =   0.0000000000
 Sum(  194) =   0.0000000000
 Sum(  195) =   0.0000000000
 Sum(  196) =   0.0000000000
 Sum(  197) =   0.0000013495
 Sum(  198) =   0.0000000000
 Sum(  199) =   0.0000000000
 Sum(  200) =   0.0000000000
 Sum(  201) =   0.0000000000
 Sum(  202) =   0.0000000000
 Sum(  203) =   0.0000000000
 Sum(  204) =   0.0000014595
 Sum(  205) =   0.0000000000
 Sum(  206) =   0.0000000000
 Sum(  207) =   0.0000000000
 Sum(  208) =   0.0000000000
 Sum(  209) =   0.0000000000
 Sum(  210) =   0.0000000000
 Sum(  211) =   0.0000000000
 Sum(  212) =   0.0000016806
 Sum(  213) =   0.0000000000
 Sum(  214) =   0.0000000000
 Sum(  215) =   0.0000000000
 Sum(  216) =   0.0000000000
 Sum(  217) =   0.0000000000
 Sum(  218) =   0.0000000000
 Sum(  219) =   0.0000000000
 Sum(  220) =   0.0000024778
 Sum(  221) =   0.0000000000
 Sum(  222) =   0.0000000000
 Sum(  223) =   0.0000000000
 Sum(  224) =   0.0000000000
 Sum(  225) =   0.0000000000
 Sum(  226) =   0.0000000000
 Sum(  227) =   0.0000000000
 Sum(  228) =   0.0000000000
 Sum(  229) =   0.0000000000
 Sum(  230) =   0.0000000020
 Sum(  231) =   0.0000000000
 Sum(  232) =   0.0000000000
 Sum(  233) =   0.0000000000
 Sum(  234) =   0.0000000000
 Sum(  235) =   0.0000000000
 Sum(  236) =   0.0000000000
 Sum(  237) =   0.0000000000
 Sum(  238) =   0.0000011306
 Sum(  239) =   0.0000000000
 Sum(  240) =   0.0000000000
 Sum(  241) =   0.0000000000
 Sum(  242) =   0.0000000000
 Sum(  243) =   0.0000000000
 Sum(  244) =   0.0000000000
 Sum(  245) =   0.0000000000
 Sum(  246) =   0.0000012309
 Sum(  247) =   0.0000000000
 Sum(  248) =   0.0000000000
 Sum(  249) =   0.0000000000
 Sum(  250) =   0.0000000000
 Sum(  251) =   0.0000000000
 Sum(  252) =   0.0000000000
 Sum(  253) =   0.0000000000
 Sum(  254) =   0.0000002179
 Sum(  255) =   0.0000000000
 Sum(  256) =   0.0000000000
 Total      =   1.0000108510
 Orbital     2 of  A     1 symmetry
     Normalization coefficient =   0.99999457

 Normalization integral
 Sum(    1) =   0.0000000001
 Sum(    2) =   0.1620640372
 Sum(    3) =   0.7294571112
 Sum(    4) =   0.0026037583
 Sum(    5) =   0.0000000000
 Sum(    6) =   0.0002211052
 Sum(    7) =   0.0619289434
 Sum(    8) =   0.0000000000
 Sum(    9) =   0.0137588330
 Sum(   10) =   0.0024576944
 Sum(   11) =   0.0041483542
 Sum(   12) =   0.0000148122
 Sum(   13) =   0.0000000000
 Sum(   14) =   0.0000000000
 Sum(   15) =   0.0069139236
 Sum(   16) =   0.0000246871
 Sum(   17) =   0.0000000000
 Sum(   18) =   0.0000032320
 Sum(   19) =   0.0009051255
 Sum(   20) =   0.0000000000
 Sum(   21) =   0.0016087167
 Sum(   22) =   0.0000226242
 Sum(   23) =   0.0063358782
 Sum(   24) =   0.0000000000
 Sum(   25) =   0.0000000000
 Sum(   26) =   0.0000240520
 Sum(   27) =   0.0016239147
 Sum(   28) =   0.0000057988
 Sum(   29) =   0.0000000000
 Sum(   30) =   0.0000000000
 Sum(   31) =   0.0018945672
 Sum(   32) =   0.0000067653
 Sum(   33) =   0.0008418211
 Sum(   34) =   0.0000000000
 Sum(   35) =   0.0003789134
 Sum(   36) =   0.0000013531
 Sum(   37) =   0.0000000000
 Sum(   38) =   0.0000011489
 Sum(   39) =   0.0003217365
 Sum(   40) =   0.0000000000
 Sum(   41) =   0.0001786981
 Sum(   42) =   0.0000003191
 Sum(   43) =   0.0000893713
 Sum(   44) =   0.0000000000
 Sum(   45) =   0.0000000000
 Sum(   46) =   0.0000021063
 Sum(   47) =   0.0005898503
 Sum(   48) =   0.0000000000
 Sum(   49) =   0.0000436818
 Sum(   50) =   0.0000533947
 Sum(   51) =   0.0000042059
 Sum(   52) =   0.0000000150
 Sum(   53) =   0.0000000000
 Sum(   54) =   0.0000000000
 Sum(   55) =   0.0000686960
 Sum(   56) =   0.0000002453
 Sum(   57) =   0.0000548186
 Sum(   58) =   0.0000000000
 Sum(   59) =   0.0003855390
 Sum(   60) =   0.0000013767
 Sum(   61) =   0.0000000000
 Sum(   62) =   0.0000000000
 Sum(   63) =   0.0000286400
 Sum(   64) =   0.0000001023
 Sum(   65) =   0.0000000000
 Sum(   66) =   0.0000003108
 Sum(   67) =   0.0000870451
 Sum(   68) =   0.0000000000
 Sum(   69) =   0.0000064385
 Sum(   70) =   0.0000004269
 Sum(   71) =   0.0001195447
 Sum(   72) =   0.0000000000
 Sum(   73) =   0.0000000000
 Sum(   74) =   0.0000003700
 Sum(   75) =   0.0001036054
 Sum(   76) =   0.0000000000
 Sum(   77) =   0.0000789178
 Sum(   78) =   0.0000002643
 Sum(   79) =   0.0000740039
 Sum(   80) =   0.0000000000
 Sum(   81) =   0.0000000000
 Sum(   82) =   0.0000020492
 Sum(   83) =   0.0000433856
 Sum(   84) =   0.0000001549
 Sum(   85) =   0.0000000000
 Sum(   86) =   0.0000000000
 Sum(   87) =   0.0000301126
 Sum(   88) =   0.0000001075
 Sum(   89) =   0.0000208728
 Sum(   90) =   0.0000000000
 Sum(   91) =   0.0000013422
 Sum(   92) =   0.0000000048
 Sum(   93) =   0.0000000000
 Sum(   94) =   0.0000000000
 Sum(   95) =   0.0000822073
 Sum(   96) =   0.0000002936
 Sum(   97) =   0.0000126728
 Sum(   98) =   0.0000000000
 Sum(   99) =   0.0000031690
 Sum(  100) =   0.0000000113
 Sum(  101) =   0.0000000000
 Sum(  102) =   0.0000000023
 Sum(  103) =   0.0000006412
 Sum(  104) =   0.0000000000
 Sum(  105) =   0.0000122944
 Sum(  106) =   0.0000000015
 Sum(  107) =   0.0000004133
 Sum(  108) =   0.0000000000
 Sum(  109) =   0.0000000000
 Sum(  110) =   0.0000000499
 Sum(  111) =   0.0000139706
 Sum(  112) =   0.0000000000
 Sum(  113) =   0.0000027778
 Sum(  114) =   0.0000001568
 Sum(  115) =   0.0000439163
 Sum(  116) =   0.0000000000
 Sum(  117) =   0.0000000000
 Sum(  118) =   0.0000000397
 Sum(  119) =   0.0000111255
 Sum(  120) =   0.0000000000
 Sum(  121) =   0.0000004943
 Sum(  122) =   0.0000015859
 Sum(  123) =   0.0000071294
 Sum(  124) =   0.0000000255
 Sum(  125) =   0.0000000000
 Sum(  126) =   0.0000000000
 Sum(  127) =   0.0000109367
 Sum(  128) =   0.0000000391
 Sum(  129) =   0.0000005759
 Sum(  130) =   0.0000000000
 Sum(  131) =   0.0000162546
 Sum(  132) =   0.0000000580
 Sum(  133) =   0.0000000000
 Sum(  134) =   0.0000000000
 Sum(  135) =   0.0000080338
 Sum(  136) =   0.0000000287
 Sum(  137) =   0.0000110733
 Sum(  138) =   0.0000000000
 Sum(  139) =   0.0000168217
 Sum(  140) =   0.0000000601
 Sum(  141) =   0.0000000000
 Sum(  142) =   0.0000000000
 Sum(  143) =   0.0000003965
 Sum(  144) =   0.0000000014
 Sum(  145) =   0.0000000000
 Sum(  146) =   0.0000000252
 Sum(  147) =   0.0000070613
 Sum(  148) =   0.0000000000
 Sum(  149) =   0.0000002287
 Sum(  150) =   0.0000000228
 Sum(  151) =   0.0000063848
 Sum(  152) =   0.0000000000
 Sum(  153) =   0.0000000000
 Sum(  154) =   0.0000000117
 Sum(  155) =   0.0000032816
 Sum(  156) =   0.0000000000
 Sum(  157) =   0.0000035588
 Sum(  158) =   0.0000000004
 Sum(  159) =   0.0000001188
 Sum(  160) =   0.0000000000
 Sum(  161) =   0.0000000000
 Sum(  162) =   0.0000000485
 Sum(  163) =   0.0000135786
 Sum(  164) =   0.0000000000
 Sum(  165) =   0.0000033581
 Sum(  166) =   0.0000000062
 Sum(  167) =   0.0000017383
 Sum(  168) =   0.0000000000
 Sum(  169) =   0.0000000000
 Sum(  170) =   0.0000007142
 Sum(  171) =   0.0000007163
 Sum(  172) =   0.0000000026
 Sum(  173) =   0.0000000000
 Sum(  174) =   0.0000000000
 Sum(  175) =   0.0000002048
 Sum(  176) =   0.0000000007
 Sum(  177) =   0.0000019084
 Sum(  178) =   0.0000000000
 Sum(  179) =   0.0000002094
 Sum(  180) =   0.0000000007
 Sum(  181) =   0.0000000000
 Sum(  182) =   0.0000000000
 Sum(  183) =   0.0000033230
 Sum(  184) =   0.0000000119
 Sum(  185) =   0.0000000612
 Sum(  186) =   0.0000000000
 Sum(  187) =   0.0000055281
 Sum(  188) =   0.0000000197
 Sum(  189) =   0.0000000000
 Sum(  190) =   0.0000000000
 Sum(  191) =   0.0000034823
 Sum(  192) =   0.0000000124
 Sum(  193) =   0.0000003197
 Sum(  194) =   0.0000000000
 Sum(  195) =   0.0000000553
 Sum(  196) =   0.0000000002
 Sum(  197) =   0.0000000000
 Sum(  198) =   0.0000000021
 Sum(  199) =   0.0000005831
 Sum(  200) =   0.0000000000
 Sum(  201) =   0.0000007343
 Sum(  202) =   0.0000000038
 Sum(  203) =   0.0000010519
 Sum(  204) =   0.0000000000
 Sum(  205) =   0.0000000000
 Sum(  206) =   0.0000000076
 Sum(  207) =   0.0000021187
 Sum(  208) =   0.0000000000
 Sum(  209) =   0.0000000291
 Sum(  210) =   0.0000000100
 Sum(  211) =   0.0000028025
 Sum(  212) =   0.0000000000
 Sum(  213) =   0.0000000000
 Sum(  214) =   0.0000000020
 Sum(  215) =   0.0000005469
 Sum(  216) =   0.0000000000
 Sum(  217) =   0.0000017861
 Sum(  218) =   0.0000000146
 Sum(  219) =   0.0000041018
 Sum(  220) =   0.0000000000
 Sum(  221) =   0.0000000000
 Sum(  222) =   0.0000000011
 Sum(  223) =   0.0000003155
 Sum(  224) =   0.0000000000
 Sum(  225) =   0.0000000100
 Sum(  226) =   0.0000000049
 Sum(  227) =   0.0000014935
 Sum(  228) =   0.0000000053
 Sum(  229) =   0.0000000000
 Sum(  230) =   0.0000000000
 Sum(  231) =   0.0000015357
 Sum(  232) =   0.0000000055
 Sum(  233) =   0.0000000431
 Sum(  234) =   0.0000000000
 Sum(  235) =   0.0000013060
 Sum(  236) =   0.0000000047
 Sum(  237) =   0.0000000000
 Sum(  238) =   0.0000000000
 Sum(  239) =   0.0000004206
 Sum(  240) =   0.0000000015
 Sum(  241) =   0.0000008490
 Sum(  242) =   0.0000000000
 Sum(  243) =   0.0000002786
 Sum(  244) =   0.0000000010
 Sum(  245) =   0.0000000000
 Sum(  246) =   0.0000000000
 Sum(  247) =   0.0000028937
 Sum(  248) =   0.0000000103
 Sum(  249) =   0.0000010582
 Sum(  250) =   0.0000000000
 Sum(  251) =   0.0000008625
 Sum(  252) =   0.0000000031
 Sum(  253) =   0.0000000000
 Sum(  254) =   0.0000000000
 Sum(  255) =   0.0000000099
 Sum(  256) =   0.0000000000
 Total      =   0.9999770855
 Orbital     3 of  A     1 symmetry
     Normalization coefficient =   1.00001146

 Normalization integral
 Sum(    1) =   0.0000000001
 Sum(    2) =   0.3724700859
 Sum(    3) =   0.1063809758
 Sum(    4) =   0.4152704166
 Sum(    5) =   0.0000000000
 Sum(    6) =   0.0352556990
 Sum(    7) =   0.0090314315
 Sum(    8) =   0.0000000000
 Sum(    9) =   0.0316219715
 Sum(   10) =   0.0056485634
 Sum(   11) =   0.0006049790
 Sum(   12) =   0.0023616316
 Sum(   13) =   0.0000000000
 Sum(   14) =   0.0000000000
 Sum(   15) =   0.0010082983
 Sum(   16) =   0.0039360526
 Sum(   17) =   0.0000000000
 Sum(   18) =   0.0005152826
 Sum(   19) =   0.0001320001
 Sum(   20) =   0.0000000000
 Sum(   21) =   0.0036973556
 Sum(   22) =   0.0036069780
 Sum(   23) =   0.0009240004
 Sum(   24) =   0.0000000000
 Sum(   25) =   0.0000000000
 Sum(   26) =   0.0000552795
 Sum(   27) =   0.0002368257
 Sum(   28) =   0.0009244853
 Sum(   29) =   0.0000000000
 Sum(   30) =   0.0000000000
 Sum(   31) =   0.0002762967
 Sum(   32) =   0.0010785662
 Sum(   33) =   0.0019347821
 Sum(   34) =   0.0000000000
 Sum(   35) =   0.0000552593
 Sum(   36) =   0.0002157132
 Sum(   37) =   0.0000000000
 Sum(   38) =   0.0001831628
 Sum(   39) =   0.0000469209
 Sum(   40) =   0.0000000000
 Sum(   41) =   0.0004107072
 Sum(   42) =   0.0000508785
 Sum(   43) =   0.0000130336
 Sum(   44) =   0.0000000000
 Sum(   45) =   0.0000000000
 Sum(   46) =   0.0003357984
 Sum(   47) =   0.0000860216
 Sum(   48) =   0.0000000000
 Sum(   49) =   0.0001003951
 Sum(   50) =   0.0001227187
 Sum(   51) =   0.0000006134
 Sum(   52) =   0.0000023944
 Sum(   53) =   0.0000000000
 Sum(   54) =   0.0000000000
 Sum(   55) =   0.0000100184
 Sum(   56) =   0.0000391083
 Sum(   57) =   0.0001259912
 Sum(   58) =   0.0000000000
 Sum(   59) =   0.0000562256
 Sum(   60) =   0.0002194852
 Sum(   61) =   0.0000000000
 Sum(   62) =   0.0000000000
 Sum(   63) =   0.0000041768
 Sum(   64) =   0.0000163046
 Sum(   65) =   0.0000000000
 Sum(   66) =   0.0000495543
 Sum(   67) =   0.0000126943
 Sum(   68) =   0.0000000000
 Sum(   69) =   0.0000147978
 Sum(   70) =   0.0000680561
 Sum(   71) =   0.0000174340
 Sum(   72) =   0.0000000000
 Sum(   73) =   0.0000000000
 Sum(   74) =   0.0000589820
 Sum(   75) =   0.0000151094
 Sum(   76) =   0.0000000000
 Sum(   77) =   0.0001813792
 Sum(   78) =   0.0000421300
 Sum(   79) =   0.0000107925
 Sum(   80) =   0.0000000000
 Sum(   81) =   0.0000000000
 Sum(   82) =   0.0000047097
 Sum(   83) =   0.0000063272
 Sum(   84) =   0.0000246991
 Sum(   85) =   0.0000000000
 Sum(   86) =   0.0000000000
 Sum(   87) =   0.0000043915
 Sum(   88) =   0.0000171429
 Sum(   89) =   0.0000479727
 Sum(   90) =   0.0000000000
 Sum(   91) =   0.0000001957
 Sum(   92) =   0.0000007641
 Sum(   93) =   0.0000000000
 Sum(   94) =   0.0000000000
 Sum(   95) =   0.0000119888
 Sum(   96) =   0.0000468001
 Sum(   97) =   0.0000291263
 Sum(   98) =   0.0000000000
 Sum(   99) =   0.0000004622
 Sum(  100) =   0.0000018041
 Sum(  101) =   0.0000000000
 Sum(  102) =   0.0000003650
 Sum(  103) =   0.0000000935
 Sum(  104) =   0.0000000000
 Sum(  105) =   0.0000282566
 Sum(  106) =   0.0000002353
 Sum(  107) =   0.0000000603
 Sum(  108) =   0.0000000000
 Sum(  109) =   0.0000000000
 Sum(  110) =   0.0000079534
 Sum(  111) =   0.0000020374
 Sum(  112) =   0.0000000000
 Sum(  113) =   0.0000063843
 Sum(  114) =   0.0000250013
 Sum(  115) =   0.0000064046
 Sum(  116) =   0.0000000000
 Sum(  117) =   0.0000000000
 Sum(  118) =   0.0000063337
 Sum(  119) =   0.0000016225
 Sum(  120) =   0.0000000000
 Sum(  121) =   0.0000011362
 Sum(  122) =   0.0000036449
 Sum(  123) =   0.0000010397
 Sum(  124) =   0.0000040587
 Sum(  125) =   0.0000000000
 Sum(  126) =   0.0000000000
 Sum(  127) =   0.0000015950
 Sum(  128) =   0.0000062262
 Sum(  129) =   0.0000013237
 Sum(  130) =   0.0000000000
 Sum(  131) =   0.0000023705
 Sum(  132) =   0.0000092537
 Sum(  133) =   0.0000000000
 Sum(  134) =   0.0000000000
 Sum(  135) =   0.0000011716
 Sum(  136) =   0.0000045736
 Sum(  137) =   0.0000254501
 Sum(  138) =   0.0000000000
 Sum(  139) =   0.0000024532
 Sum(  140) =   0.0000095765
 Sum(  141) =   0.0000000000
 Sum(  142) =   0.0000000000
 Sum(  143) =   0.0000000578
 Sum(  144) =   0.0000002257
 Sum(  145) =   0.0000000000
 Sum(  146) =   0.0000040200
 Sum(  147) =   0.0000010298
 Sum(  148) =   0.0000000000
 Sum(  149) =   0.0000005257
 Sum(  150) =   0.0000036348
 Sum(  151) =   0.0000009311
 Sum(  152) =   0.0000000000
 Sum(  153) =   0.0000000000
 Sum(  154) =   0.0000018682
 Sum(  155) =   0.0000004786
 Sum(  156) =   0.0000000000
 Sum(  157) =   0.0000081792
 Sum(  158) =   0.0000000676
 Sum(  159) =   0.0000000173
 Sum(  160) =   0.0000000000
 Sum(  161) =   0.0000000000
 Sum(  162) =   0.0000077302
 Sum(  163) =   0.0000019803
 Sum(  164) =   0.0000000000
 Sum(  165) =   0.0000077181
 Sum(  166) =   0.0000009896
 Sum(  167) =   0.0000002535
 Sum(  168) =   0.0000000000
 Sum(  169) =   0.0000000000
 Sum(  170) =   0.0000016415
 Sum(  171) =   0.0000001045
 Sum(  172) =   0.0000004078
 Sum(  173) =   0.0000000000
 Sum(  174) =   0.0000000000
 Sum(  175) =   0.0000000299
 Sum(  176) =   0.0000001166
 Sum(  177) =   0.0000043862
 Sum(  178) =   0.0000000000
 Sum(  179) =   0.0000000305
 Sum(  180) =   0.0000001192
 Sum(  181) =   0.0000000000
 Sum(  182) =   0.0000000000
 Sum(  183) =   0.0000004846
 Sum(  184) =   0.0000018918
 Sum(  185) =   0.0000001406
 Sum(  186) =   0.0000000000
 Sum(  187) =   0.0000008062
 Sum(  188) =   0.0000031471
 Sum(  189) =   0.0000000000
 Sum(  190) =   0.0000000000
 Sum(  191) =   0.0000005078
 Sum(  192) =   0.0000019824
 Sum(  193) =   0.0000007347
 Sum(  194) =   0.0000000000
 Sum(  195) =   0.0000000081
 Sum(  196) =   0.0000000315
 Sum(  197) =   0.0000000000
 Sum(  198) =   0.0000003319
 Sum(  199) =   0.0000000850
 Sum(  200) =   0.0000000000
 Sum(  201) =   0.0000016876
 Sum(  202) =   0.0000005988
 Sum(  203) =   0.0000001534
 Sum(  204) =   0.0000000000
 Sum(  205) =   0.0000000000
 Sum(  206) =   0.0000012061
 Sum(  207) =   0.0000003090
 Sum(  208) =   0.0000000000
 Sum(  209) =   0.0000000668
 Sum(  210) =   0.0000015954
 Sum(  211) =   0.0000004087
 Sum(  212) =   0.0000000000
 Sum(  213) =   0.0000000000
 Sum(  214) =   0.0000003114
 Sum(  215) =   0.0000000798
 Sum(  216) =   0.0000000000
 Sum(  217) =   0.0000041051
 Sum(  218) =   0.0000023351
 Sum(  219) =   0.0000005982
 Sum(  220) =   0.0000000000
 Sum(  221) =   0.0000000000
 Sum(  222) =   0.0000001796
 Sum(  223) =   0.0000000460
 Sum(  224) =   0.0000000000
 Sum(  225) =   0.0000000230
 Sum(  226) =   0.0000000112
 Sum(  227) =   0.0000002178
 Sum(  228) =   0.0000008502
 Sum(  229) =   0.0000000000
 Sum(  230) =   0.0000000000
 Sum(  231) =   0.0000002240
 Sum(  232) =   0.0000008742
 Sum(  233) =   0.0000000990
 Sum(  234) =   0.0000000000
 Sum(  235) =   0.0000001905
 Sum(  236) =   0.0000007435
 Sum(  237) =   0.0000000000
 Sum(  238) =   0.0000000000
 Sum(  239) =   0.0000000613
 Sum(  240) =   0.0000002394
 Sum(  241) =   0.0000019513
 Sum(  242) =   0.0000000000
 Sum(  243) =   0.0000000406
 Sum(  244) =   0.0000001586
 Sum(  245) =   0.0000000000
 Sum(  246) =   0.0000000000
 Sum(  247) =   0.0000004220
 Sum(  248) =   0.0000016473
 Sum(  249) =   0.0000024322
 Sum(  250) =   0.0000000000
 Sum(  251) =   0.0000001258
 Sum(  252) =   0.0000004910
 Sum(  253) =   0.0000000000
 Sum(  254) =   0.0000000000
 Sum(  255) =   0.0000000014
 Sum(  256) =   0.0000000056
 Total      =   0.9999740067
 Orbital     4 of  A     1 symmetry
     Normalization coefficient =   1.00001300

 Normalization integral
 Sum(    1) =   0.0000000001
 Sum(    2) =   0.3595920898
 Sum(    3) =   0.0582806103
 Sum(    4) =   0.4762395424
 Sum(    5) =   0.0000000000
 Sum(    6) =   0.0404321228
 Sum(    7) =   0.0049479576
 Sum(    8) =   0.0000000000
 Sum(    9) =   0.0305280069
 Sum(   10) =   0.0054531722
 Sum(   11) =   0.0003314425
 Sum(   12) =   0.0027083687
 Sum(   13) =   0.0000000000
 Sum(   14) =   0.0000000000
 Sum(   15) =   0.0005524042
 Sum(   16) =   0.0045139479
 Sum(   17) =   0.0000000000
 Sum(   18) =   0.0005909357
 Sum(   19) =   0.0000723171
 Sum(   20) =   0.0000000000
 Sum(   21) =   0.0035694668
 Sum(   22) =   0.0041365501
 Sum(   23) =   0.0005062200
 Sum(   24) =   0.0000000000
 Sum(   25) =   0.0000000000
 Sum(   26) =   0.0000533675
 Sum(   27) =   0.0001297465
 Sum(   28) =   0.0010602163
 Sum(   29) =   0.0000000000
 Sum(   30) =   0.0000000000
 Sum(   31) =   0.0001513709
 Sum(   32) =   0.0012369191
 Sum(   33) =   0.0018678610
 Sum(   34) =   0.0000000000
 Sum(   35) =   0.0000302742
 Sum(   36) =   0.0002473838
 Sum(   37) =   0.0000000000
 Sum(   38) =   0.0002100543
 Sum(   39) =   0.0000257059
 Sum(   40) =   0.0000000000
 Sum(   41) =   0.0003965016
 Sum(   42) =   0.0000583484
 Sum(   43) =   0.0000071405
 Sum(   44) =   0.0000000000
 Sum(   45) =   0.0000000000
 Sum(   46) =   0.0003850996
 Sum(   47) =   0.0000471275
 Sum(   48) =   0.0000000000
 Sum(   49) =   0.0000969226
 Sum(   50) =   0.0001184741
 Sum(   51) =   0.0000003360
 Sum(   52) =   0.0000027459
 Sum(   53) =   0.0000000000
 Sum(   54) =   0.0000000000
 Sum(   55) =   0.0000054886
 Sum(   56) =   0.0000448501
 Sum(   57) =   0.0001216334
 Sum(   58) =   0.0000000000
 Sum(   59) =   0.0000308036
 Sum(   60) =   0.0002517095
 Sum(   61) =   0.0000000000
 Sum(   62) =   0.0000000000
 Sum(   63) =   0.0000022883
 Sum(   64) =   0.0000186984
 Sum(   65) =   0.0000000000
 Sum(   66) =   0.0000568297
 Sum(   67) =   0.0000069547
 Sum(   68) =   0.0000000000
 Sum(   69) =   0.0000142860
 Sum(   70) =   0.0000780480
 Sum(   71) =   0.0000095513
 Sum(   72) =   0.0000000000
 Sum(   73) =   0.0000000000
 Sum(   74) =   0.0000676416
 Sum(   75) =   0.0000082778
 Sum(   76) =   0.0000000000
 Sum(   77) =   0.0001751057
 Sum(   78) =   0.0000483154
 Sum(   79) =   0.0000059127
 Sum(   80) =   0.0000000000
 Sum(   81) =   0.0000000000
 Sum(   82) =   0.0000045468
 Sum(   83) =   0.0000034664
 Sum(   84) =   0.0000283254
 Sum(   85) =   0.0000000000
 Sum(   86) =   0.0000000000
 Sum(   87) =   0.0000024059
 Sum(   88) =   0.0000196598
 Sum(   89) =   0.0000463134
 Sum(   90) =   0.0000000000
 Sum(   91) =   0.0000001072
 Sum(   92) =   0.0000008763
 Sum(   93) =   0.0000000000
 Sum(   94) =   0.0000000000
 Sum(   95) =   0.0000065681
 Sum(   96) =   0.0000536712
 Sum(   97) =   0.0000281189
 Sum(   98) =   0.0000000000
 Sum(   99) =   0.0000002532
 Sum(  100) =   0.0000020690
 Sum(  101) =   0.0000000000
 Sum(  102) =   0.0000004186
 Sum(  103) =   0.0000000512
 Sum(  104) =   0.0000000000
 Sum(  105) =   0.0000272792
 Sum(  106) =   0.0000002699
 Sum(  107) =   0.0000000330
 Sum(  108) =   0.0000000000
 Sum(  109) =   0.0000000000
 Sum(  110) =   0.0000091211
 Sum(  111) =   0.0000011162
 Sum(  112) =   0.0000000000
 Sum(  113) =   0.0000061635
 Sum(  114) =   0.0000286720
 Sum(  115) =   0.0000035088
 Sum(  116) =   0.0000000000
 Sum(  117) =   0.0000000000
 Sum(  118) =   0.0000072636
 Sum(  119) =   0.0000008889
 Sum(  120) =   0.0000000000
 Sum(  121) =   0.0000010969
 Sum(  122) =   0.0000035188
 Sum(  123) =   0.0000005696
 Sum(  124) =   0.0000046546
 Sum(  125) =   0.0000000000
 Sum(  126) =   0.0000000000
 Sum(  127) =   0.0000008738
 Sum(  128) =   0.0000071403
 Sum(  129) =   0.0000012779
 Sum(  130) =   0.0000000000
 Sum(  131) =   0.0000012987
 Sum(  132) =   0.0000106123
 Sum(  133) =   0.0000000000
 Sum(  134) =   0.0000000000
 Sum(  135) =   0.0000006419
 Sum(  136) =   0.0000052451
 Sum(  137) =   0.0000245698
 Sum(  138) =   0.0000000000
 Sum(  139) =   0.0000013440
 Sum(  140) =   0.0000109825
 Sum(  141) =   0.0000000000
 Sum(  142) =   0.0000000000
 Sum(  143) =   0.0000000317
 Sum(  144) =   0.0000002588
 Sum(  145) =   0.0000000000
 Sum(  146) =   0.0000046102
 Sum(  147) =   0.0000005642
 Sum(  148) =   0.0000000000
 Sum(  149) =   0.0000005075
 Sum(  150) =   0.0000041685
 Sum(  151) =   0.0000005101
 Sum(  152) =   0.0000000000
 Sum(  153) =   0.0000000000
 Sum(  154) =   0.0000021425
 Sum(  155) =   0.0000002622
 Sum(  156) =   0.0000000000
 Sum(  157) =   0.0000078963
 Sum(  158) =   0.0000000775
 Sum(  159) =   0.0000000095
 Sum(  160) =   0.0000000000
 Sum(  161) =   0.0000000000
 Sum(  162) =   0.0000088652
 Sum(  163) =   0.0000010849
 Sum(  164) =   0.0000000000
 Sum(  165) =   0.0000074511
 Sum(  166) =   0.0000011349
 Sum(  167) =   0.0000001389
 Sum(  168) =   0.0000000000
 Sum(  169) =   0.0000000000
 Sum(  170) =   0.0000015847
 Sum(  171) =   0.0000000572
 Sum(  172) =   0.0000004676
 Sum(  173) =   0.0000000000
 Sum(  174) =   0.0000000000
 Sum(  175) =   0.0000000164
 Sum(  176) =   0.0000001337
 Sum(  177) =   0.0000042345
 Sum(  178) =   0.0000000000
 Sum(  179) =   0.0000000167
 Sum(  180) =   0.0000001367
 Sum(  181) =   0.0000000000
 Sum(  182) =   0.0000000000
 Sum(  183) =   0.0000002655
 Sum(  184) =   0.0000021695
 Sum(  185) =   0.0000001357
 Sum(  186) =   0.0000000000
 Sum(  187) =   0.0000004417
 Sum(  188) =   0.0000036092
 Sum(  189) =   0.0000000000
 Sum(  190) =   0.0000000000
 Sum(  191) =   0.0000002782
 Sum(  192) =   0.0000022735
 Sum(  193) =   0.0000007093
 Sum(  194) =   0.0000000000
 Sum(  195) =   0.0000000044
 Sum(  196) =   0.0000000361
 Sum(  197) =   0.0000000000
 Sum(  198) =   0.0000003807
 Sum(  199) =   0.0000000466
 Sum(  200) =   0.0000000000
 Sum(  201) =   0.0000016292
 Sum(  202) =   0.0000006868
 Sum(  203) =   0.0000000840
 Sum(  204) =   0.0000000000
 Sum(  205) =   0.0000000000
 Sum(  206) =   0.0000013832
 Sum(  207) =   0.0000001693
 Sum(  208) =   0.0000000000
 Sum(  209) =   0.0000000645
 Sum(  210) =   0.0000018297
 Sum(  211) =   0.0000002239
 Sum(  212) =   0.0000000000
 Sum(  213) =   0.0000000000
 Sum(  214) =   0.0000003571
 Sum(  215) =   0.0000000437
 Sum(  216) =   0.0000000000
 Sum(  217) =   0.0000039631
 Sum(  218) =   0.0000026780
 Sum(  219) =   0.0000003277
 Sum(  220) =   0.0000000000
 Sum(  221) =   0.0000000000
 Sum(  222) =   0.0000002060
 Sum(  223) =   0.0000000252
 Sum(  224) =   0.0000000000
 Sum(  225) =   0.0000000222
 Sum(  226) =   0.0000000108
 Sum(  227) =   0.0000001193
 Sum(  228) =   0.0000009751
 Sum(  229) =   0.0000000000
 Sum(  230) =   0.0000000000
 Sum(  231) =   0.0000001227
 Sum(  232) =   0.0000010026
 Sum(  233) =   0.0000000956
 Sum(  234) =   0.0000000000
 Sum(  235) =   0.0000001043
 Sum(  236) =   0.0000008527
 Sum(  237) =   0.0000000000
 Sum(  238) =   0.0000000000
 Sum(  239) =   0.0000000336
 Sum(  240) =   0.0000002746
 Sum(  241) =   0.0000018838
 Sum(  242) =   0.0000000000
 Sum(  243) =   0.0000000223
 Sum(  244) =   0.0000001819
 Sum(  245) =   0.0000000000
 Sum(  246) =   0.0000000000
 Sum(  247) =   0.0000002312
 Sum(  248) =   0.0000018892
 Sum(  249) =   0.0000023480
 Sum(  250) =   0.0000000000
 Sum(  251) =   0.0000000689
 Sum(  252) =   0.0000005631
 Sum(  253) =   0.0000000000
 Sum(  254) =   0.0000000000
 Sum(  255) =   0.0000000008
 Sum(  256) =   0.0000000064
 Total      =   0.9999633316
 Orbital     5 of  A     1 symmetry
     Normalization coefficient =   1.00001833
 Compute final expansions 09:42:50.416 2003/06/17 GMT -05:00
 delt cpu =    50.1  tot cpu =    50.1  tot wall =    51.2
Tue Jun 17 09:42:50 DST 2003
61.4u 1.3s 1:03 99% 0+0k 13+5io 7pf+0w

**********************************************************************
GetPot - compute local potential
**********************************************************************


----------------------------------------------------------------------
den - Electron density construction program
----------------------------------------------------------------------

 Begining timer 09:42:51.171 2003/06/17 GMT -05:00
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for angular grid cutoff information (iuanrd) =   62
 Unit for input of expanded orbitals (iuxorb) =   55
 Unit for output of density (iuden) =   56
Print flag =    0
 Compute density 09:43:07.555 2003/06/17 GMT -05:00
 delt cpu =    15.4  tot cpu =    15.4  tot wall =    16.4
Tue Jun 17 09:43:07 DST 2003
15.4u 0.9s 0:16 96% 0+0k 0+3io 0pf+0w

----------------------------------------------------------------------
stpot - Compute the static potential from the density
----------------------------------------------------------------------

 Unit for geometry information (iugeom) =   51
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of static potential (iustpt) =   57
 Begining timer 09:43:07.647 2003/06/17 GMT -05:00
 vasymp =  0.10000000E+02 facnorm =  0.10000000E+01
 Electronic part 09:43:12.928 2003/06/17 GMT -05:00
 delt cpu =     4.9  tot cpu =     4.9  tot wall =     5.3
 Nuclear part 09:43:17.129 2003/06/17 GMT -05:00
 delt cpu =     3.9  tot cpu =     8.8  tot wall =     9.5
Tue Jun 17 09:43:17 DST 2003
24.2u 1.4s 0:26 97% 0+0k 0+4io 0pf+0w

----------------------------------------------------------------------
vcppol - VCP polarization potential program
----------------------------------------------------------------------

 Begining timer 09:43:17.345 2003/06/17 GMT -05:00
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for input of grid cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of vcppol potential (iuvcpl) =   63
 Compute vcppol potential 09:43:35.010 2003/06/17 GMT -05:00
 delt cpu =    16.5  tot cpu =    16.5  tot wall =    17.7
Tue Jun 17 09:43:35 DST 2003
40.8u 2.6s 0:44 98% 0+0k 1+6io 1pf+0w

----------------------------------------------------------------------
asypol - Program to match polarization potential to asymptotic form
----------------------------------------------------------------------

 Begining timer 09:43:35.168 2003/06/17 GMT -05:00
 Unit for geometry information (iugeom) =   51
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for input of grid cutoffs (iuanrd) =   62
 Unit for input of local polarization potential (iupoll) =   63
 Unit for output of total polarization potential (iupolt) =   64
 Print flag (iprnfg) =    0
Switching distance (SwitchD) =     0.25000
 Number of terms in the asymptotic polarization potential (nterm) =    1
Term =    1  At center =    1
Explicit coordinates =  0.00000000E+00  0.00000000E+00  0.00000000E+00
Type =    1
Last center is at (RCenterX) =   0.00000
 Radial matching parameter (icrtyp) =    3
 Matching line type (ilntyp) =    0
 Matching point is at r =   4.1914438964
 i =   1 l =   0 vdif =      0.00000000  pola =     -0.10049822  lfix =   6
 i =   2 l =   1 vdif =     -0.00000008  pola =      0.00000000  lfix =   5
 i =   3 l =   1 vdif =     -0.00000014  pola =      0.00000000  lfix =   5
 i =   4 l =   1 vdif =     -0.00000028  pola =      0.00000000  lfix =   5
 i =   5 l =   2 vdif =     -0.00000009  pola =      0.00000000  lfix =   6
 i =   6 l =   2 vdif =     -0.00000020  pola =      0.00000000  lfix =   6
 i =   7 l =   2 vdif =      0.00000000  pola =      0.00000000  lfix =   6
 i =   8 l =   2 vdif =      0.00000000  pola =      0.00000000  lfix =   6
 i =   9 l =   2 vdif =      0.00000000  pola =      0.00000000  lfix =   6
 i =  10 l =   3 vdif =      0.00000001  pola =      0.00000000  lfix =   5
 i =  11 l =   3 vdif =      0.00000001  pola =      0.00000000  lfix =   5
 i =  12 l =   3 vdif =      0.00000000  pola =      0.00000000  lfix =   5
 i =  13 l =   3 vdif =      0.00000000  pola =      0.00000000  lfix =   5
 i =  14 l =   3 vdif =     -0.01084968  pola =      0.00000000  lfix =   5
 i =  15 l =   3 vdif =      0.00000002  pola =      0.00000000  lfix =   5
 i =  16 l =   3 vdif =     -0.00000002  pola =      0.00000000  lfix =   5
 i =  17 l =   4 vdif =      0.00228203  pola =      0.00000000  lfix =   6
 i =  18 l =   4 vdif =     -0.00000001  pola =      0.00000000  lfix =   6
 i =  19 l =   4 vdif =     -0.00000001  pola =      0.00000000  lfix =   6
 i =  20 l =   4 vdif =      0.00000000  pola =      0.00000000  lfix =   6
 i =  21 l =   4 vdif =      0.00000001  pola =      0.00000000  lfix =   6
 i =  22 l =   4 vdif =     -0.00000004  pola =      0.00000000  lfix =   6
 i =  23 l =   4 vdif =      0.00000002  pola =      0.00000000  lfix =   6
 i =  24 l =   4 vdif =      0.00192867  pola =      0.00000000  lfix =   6
 i =  25 l =   4 vdif =      0.00000000  pola =      0.00000000  lfix =   6
 i =  26 l =   5 vdif =      0.00000000  pola =      0.00000000  lfix =   7
 i =  27 l =   5 vdif =      0.00000000  pola =      0.00000000  lfix =   7
 i =  28 l =   5 vdif =     -0.00000003  pola =      0.00000000  lfix =   7
 i =  29 l =   5 vdif =      0.00000000  pola =      0.00000000  lfix =   7
 i =  30 l =   5 vdif =      0.00000002  pola =      0.00000000  lfix =   7
 i =  31 l =   5 vdif =      0.00000001  pola =      0.00000000  lfix =   7
 i =  32 l =   5 vdif =      0.00000004  pola =      0.00000000  lfix =   7
 i =  33 l =   5 vdif =      0.00000001  pola =      0.00000000  lfix =   7
 i =  34 l =   5 vdif =      0.00000000  pola =      0.00000000  lfix =   7
 i =  35 l =   5 vdif =      0.00000000  pola =      0.00000000  lfix =   7
 i =  36 l =   5 vdif =     -0.00000001  pola =      0.00000000  lfix =   7
 i =  37 l =   6 vdif =      0.00011144  pola =      0.00000000  lfix =   8
 i =  38 l =   6 vdif =     -0.00000001  pola =      0.00000000  lfix =   8
 i =  39 l =   6 vdif =      0.00000000  pola =      0.00000000  lfix =   8
 i =  40 l =   6 vdif =      0.00000000  pola =      0.00000000  lfix =   8
 i =  41 l =   6 vdif =      0.00000000  pola =      0.00000000  lfix =   8
 i =  42 l =   6 vdif =      0.00000000  pola =      0.00000000  lfix =   8
 i =  43 l =   6 vdif =      0.00000000  pola =      0.00000000  lfix =   8
 i =  44 l =   6 vdif =     -0.00029487  pola =      0.00000000  lfix =   8
 i =  45 l =   6 vdif =      0.00000000  pola =      0.00000000  lfix =   8
 i =  46 l =   6 vdif =     -0.00000001  pola =      0.00000000  lfix =   8
 i =  47 l =   6 vdif =      0.00000000  pola =      0.00000000  lfix =   8
 i =  48 l =   6 vdif =      0.00000000  pola =      0.00000000  lfix =   8
 i =  49 l =   6 vdif =      0.00000000  pola =      0.00000000  lfix =   8
 i =  50 l =   7 vdif =      0.00000000  pola =      0.00000000  lfix =   9
 i =  51 l =   7 vdif =      0.00000000  pola =      0.00000000  lfix =   9
 i =  52 l =   7 vdif =      0.00000000  pola =      0.00000000  lfix =   9
 i =  53 l =   7 vdif =      0.00000000  pola =      0.00000000  lfix =   9
 i =  54 l =   7 vdif =     -0.00004519  pola =      0.00000000  lfix =   9
 i =  55 l =   7 vdif =      0.00000000  pola =      0.00000000  lfix =   9
 i =  56 l =   7 vdif =      0.00000000  pola =      0.00000000  lfix =   9
 i =  57 l =   7 vdif =      0.00000000  pola =      0.00000000  lfix =   9
 i =  58 l =   7 vdif =      0.00000000  pola =      0.00000000  lfix =   9
 i =  59 l =   7 vdif =      0.00000000  pola =      0.00000000  lfix =   9
 i =  60 l =   7 vdif =      0.00000001  pola =      0.00000000  lfix =   9
 i =  61 l =   7 vdif =      0.00000000  pola =      0.00000000  lfix =   9
 i =  62 l =   7 vdif =     -0.00004157  pola =      0.00000000  lfix =   9
 i =  63 l =   7 vdif =      0.00000000  pola =      0.00000000  lfix =   9
 i =  64 l =   7 vdif =      0.00000000  pola =      0.00000000  lfix =   9
 i =  65 l =   8 vdif =      0.00000975  pola =      0.00000000  lfix =  10
 i =  66 l =   8 vdif =      0.00000000  pola =      0.00000000  lfix =  10
 i =  67 l =   8 vdif =      0.00000000  pola =      0.00000000  lfix =  10
 i =  68 l =   8 vdif =      0.00000000  pola =      0.00000000  lfix =  10
 i =  69 l =   8 vdif =      0.00000000  pola =      0.00000000  lfix =  10
 i =  70 l =   8 vdif =      0.00000000  pola =      0.00000000  lfix =  10
 i =  71 l =   8 vdif =      0.00000000  pola =      0.00000000  lfix =  10
 i =  72 l =   8 vdif =      0.00000519  pola =      0.00000000  lfix =  10
 i =  73 l =   8 vdif =      0.00000000  pola =      0.00000000  lfix =  10
 i =  74 l =   8 vdif =      0.00000001  pola =      0.00000000  lfix =  10
 i =  75 l =   8 vdif =      0.00000000  pola =      0.00000000  lfix =  10
 i =  76 l =   8 vdif =      0.00000000  pola =      0.00000000  lfix =  10
 i =  77 l =   8 vdif =      0.00000000  pola =      0.00000000  lfix =  10
 i =  78 l =   8 vdif =      0.00000000  pola =      0.00000000  lfix =  10
 i =  79 l =   8 vdif =      0.00000000  pola =      0.00000000  lfix =  10
 i =  80 l =   8 vdif =      0.00000791  pola =      0.00000000  lfix =  10
 i =  81 l =   8 vdif =      0.00000000  pola =      0.00000000  lfix =  10
 i =  82 l =   9 vdif =      0.00000000  pola =      0.00000000  lfix =  11
 i =  83 l =   9 vdif =      0.00000000  pola =      0.00000000  lfix =  11
 i =  84 l =   9 vdif =      0.00000000  pola =      0.00000000  lfix =  11
 i =  85 l =   9 vdif =      0.00000000  pola =      0.00000000  lfix =  11
 i =  86 l =   9 vdif =     -0.00006123  pola =      0.00000000  lfix =  11
 i =  87 l =   9 vdif =      0.00000000  pola =      0.00000000  lfix =  11
 i =  88 l =   9 vdif =      0.00000000  pola =      0.00000000  lfix =  11
 i =  89 l =   9 vdif =      0.00000000  pola =      0.00000000  lfix =  11
 i =  90 l =   9 vdif =      0.00000000  pola =      0.00000000  lfix =  11
 i =  91 l =   9 vdif =      0.00000000  pola =      0.00000000  lfix =  11
 i =  92 l =   9 vdif =      0.00000000  pola =      0.00000000  lfix =  11
 i =  93 l =   9 vdif =      0.00000000  pola =      0.00000000  lfix =  11
 i =  94 l =   9 vdif =      0.00012747  pola =      0.00000000  lfix =  11
 i =  95 l =   9 vdif =      0.00000000  pola =      0.00000000  lfix =  11
 i =  96 l =   9 vdif =      0.00000000  pola =      0.00000000  lfix =  11
 i =  97 l =   9 vdif =      0.00000000  pola =      0.00000000  lfix =  11
 i =  98 l =   9 vdif =      0.00000000  pola =      0.00000000  lfix =  11
 i =  99 l =   9 vdif =      0.00000000  pola =      0.00000000  lfix =  11
 i = 100 l =   9 vdif =      0.00000000  pola =      0.00000000  lfix =  11
 i = 101 l =  10 vdif =      0.00002289  pola =      0.00000000  lfix =  12
 i = 102 l =  10 vdif =      0.00000000  pola =      0.00000000  lfix =  12
 i = 103 l =  10 vdif =      0.00000000  pola =      0.00000000  lfix =  12
 i = 104 l =  10 vdif =      0.00000000  pola =      0.00000000  lfix =  12
 i = 105 l =  10 vdif =      0.00000000  pola =      0.00000000  lfix =  12
 i = 106 l =  10 vdif =      0.00000000  pola =      0.00000000  lfix =  12
 i = 107 l =  10 vdif =      0.00000000  pola =      0.00000000  lfix =  12
 i = 108 l =  10 vdif =     -0.00003263  pola =      0.00000000  lfix =  12
 i = 109 l =  10 vdif =      0.00000000  pola =      0.00000000  lfix =  12
 i = 110 l =  10 vdif =      0.00000000  pola =      0.00000000  lfix =  12
 i = 111 l =  10 vdif =      0.00000000  pola =      0.00000000  lfix =  12
 i = 112 l =  10 vdif =      0.00000000  pola =      0.00000000  lfix =  12
 i = 113 l =  10 vdif =      0.00000000  pola =      0.00000000  lfix =  12
 i = 114 l =  10 vdif =      0.00000000  pola =      0.00000000  lfix =  12
 i = 115 l =  10 vdif =      0.00000000  pola =      0.00000000  lfix =  12
 i = 116 l =  10 vdif =     -0.00003883  pola =      0.00000000  lfix =  12
 i = 117 l =  10 vdif =      0.00000000  pola =      0.00000000  lfix =  12
 i = 118 l =  10 vdif =      0.00000000  pola =      0.00000000  lfix =  12
 i = 119 l =  10 vdif =      0.00000000  pola =      0.00000000  lfix =  12
 i = 120 l =  10 vdif =      0.00000000  pola =      0.00000000  lfix =  12
 i = 121 l =  10 vdif =      0.00000000  pola =      0.00000000  lfix =  12
 i = 122 l =  11 vdif =      0.00000000  pola =      0.00000000  lfix =  13
 i = 123 l =  11 vdif =      0.00000000  pola =      0.00000000  lfix =  13
 i = 124 l =  11 vdif =      0.00000000  pola =      0.00000000  lfix =  13
 i = 125 l =  11 vdif =      0.00000000  pola =      0.00000000  lfix =  13
 i = 126 l =  11 vdif =     -0.00000758  pola =      0.00000000  lfix =  13
 i = 127 l =  11 vdif =      0.00000000  pola =      0.00000000  lfix =  13
 i = 128 l =  11 vdif =      0.00000000  pola =      0.00000000  lfix =  13
 i = 129 l =  11 vdif =      0.00000000  pola =      0.00000000  lfix =  13
 i = 130 l =  11 vdif =      0.00000000  pola =      0.00000000  lfix =  13
 i = 131 l =  11 vdif =      0.00000000  pola =      0.00000000  lfix =  13
 i = 132 l =  11 vdif =      0.00000000  pola =      0.00000000  lfix =  13
 i = 133 l =  11 vdif =      0.00000000  pola =      0.00000000  lfix =  13
 i = 134 l =  11 vdif =     -0.00000523  pola =      0.00000000  lfix =  13
 i = 135 l =  11 vdif =      0.00000000  pola =      0.00000000  lfix =  13
 i = 136 l =  11 vdif =      0.00000000  pola =      0.00000000  lfix =  13
 i = 137 l =  11 vdif =      0.00000000  pola =      0.00000000  lfix =  13
 i = 138 l =  11 vdif =      0.00000000  pola =      0.00000000  lfix =  13
 i = 139 l =  11 vdif =      0.00000000  pola =      0.00000000  lfix =  13
 i = 140 l =  11 vdif =      0.00000000  pola =      0.00000000  lfix =  13
 i = 141 l =  11 vdif =      0.00000000  pola =      0.00000000  lfix =  13
 i = 142 l =  11 vdif =     -0.00000671  pola =      0.00000000  lfix =  13
 i = 143 l =  11 vdif =      0.00000000  pola =      0.00000000  lfix =  13
 i = 144 l =  11 vdif =      0.00000000  pola =      0.00000000  lfix =  13
 i = 145 l =  12 vdif =      0.00000590  pola =      0.00000000  lfix =  14
 i = 146 l =  12 vdif =      0.00000000  pola =      0.00000000  lfix =  14
 i = 147 l =  12 vdif =      0.00000000  pola =      0.00000000  lfix =  14
 i = 148 l =  12 vdif =      0.00000000  pola =      0.00000000  lfix =  14
 i = 149 l =  12 vdif =      0.00000000  pola =      0.00000000  lfix =  14
 i = 150 l =  12 vdif =      0.00000000  pola =      0.00000000  lfix =  14
 i = 151 l =  12 vdif =      0.00000000  pola =      0.00000000  lfix =  14
 i = 152 l =  12 vdif =     -0.00000876  pola =      0.00000000  lfix =  14
 i = 153 l =  12 vdif =      0.00000000  pola =      0.00000000  lfix =  14
 i = 154 l =  12 vdif =      0.00000000  pola =      0.00000000  lfix =  14
 i = 155 l =  12 vdif =      0.00000000  pola =      0.00000000  lfix =  14
 i = 156 l =  12 vdif =      0.00000000  pola =      0.00000000  lfix =  14
 i = 157 l =  12 vdif =      0.00000000  pola =      0.00000000  lfix =  14
 i = 158 l =  12 vdif =      0.00000000  pola =      0.00000000  lfix =  14
 i = 159 l =  12 vdif =      0.00000000  pola =      0.00000000  lfix =  14
 i = 160 l =  12 vdif =      0.00001943  pola =      0.00000000  lfix =  14
 i = 161 l =  12 vdif =      0.00000000  pola =      0.00000000  lfix =  14
 i = 162 l =  12 vdif =      0.00000000  pola =      0.00000000  lfix =  14
 i = 163 l =  12 vdif =      0.00000000  pola =      0.00000000  lfix =  14
 i = 164 l =  12 vdif =      0.00000000  pola =      0.00000000  lfix =  14
 i = 165 l =  12 vdif =      0.00000000  pola =      0.00000000  lfix =  14
 i = 166 l =  12 vdif =      0.00000000  pola =      0.00000000  lfix =  14
 i = 167 l =  12 vdif =      0.00000000  pola =      0.00000000  lfix =  14
 i = 168 l =  12 vdif =      0.00000066  pola =      0.00000000  lfix =  14
 i = 169 l =  12 vdif =      0.00000000  pola =      0.00000000  lfix =  14
 i = 170 l =  13 vdif =      0.00000000  pola =      0.00000000  lfix =  15
 i = 171 l =  13 vdif =      0.00000000  pola =      0.00000000  lfix =  15
 i = 172 l =  13 vdif =      0.00000000  pola =      0.00000000  lfix =  15
 i = 173 l =  13 vdif =      0.00000000  pola =      0.00000000  lfix =  15
 i = 174 l =  13 vdif =     -0.00000542  pola =      0.00000000  lfix =  15
 i = 175 l =  13 vdif =      0.00000000  pola =      0.00000000  lfix =  15
 i = 176 l =  13 vdif =      0.00000000  pola =      0.00000000  lfix =  15
 i = 177 l =  13 vdif =      0.00000000  pola =      0.00000000  lfix =  15
 i = 178 l =  13 vdif =      0.00000000  pola =      0.00000000  lfix =  15
 i = 179 l =  13 vdif =      0.00000000  pola =      0.00000000  lfix =  15
 i = 180 l =  13 vdif =      0.00000000  pola =      0.00000000  lfix =  15
 i = 181 l =  13 vdif =      0.00000000  pola =      0.00000000  lfix =  15
 i = 182 l =  13 vdif =      0.00000538  pola =      0.00000000  lfix =  15
 i = 183 l =  13 vdif =      0.00000000  pola =      0.00000000  lfix =  15
 i = 184 l =  13 vdif =      0.00000000  pola =      0.00000000  lfix =  15
 i = 185 l =  13 vdif =      0.00000000  pola =      0.00000000  lfix =  15
 i = 186 l =  13 vdif =      0.00000000  pola =      0.00000000  lfix =  15
 i = 187 l =  13 vdif =      0.00000000  pola =      0.00000000  lfix =  15
 i = 188 l =  13 vdif =      0.00000000  pola =      0.00000000  lfix =  15
 i = 189 l =  13 vdif =      0.00000000  pola =      0.00000000  lfix =  15
 i = 190 l =  13 vdif =      0.00000778  pola =      0.00000000  lfix =  15
 i = 191 l =  13 vdif =      0.00000000  pola =      0.00000000  lfix =  15
 i = 192 l =  13 vdif =      0.00000000  pola =      0.00000000  lfix =  15
 i = 193 l =  13 vdif =      0.00000000  pola =      0.00000000  lfix =  15
 i = 194 l =  13 vdif =      0.00000000  pola =      0.00000000  lfix =  15
 i = 195 l =  13 vdif =      0.00000000  pola =      0.00000000  lfix =  15
 i = 196 l =  13 vdif =      0.00000000  pola =      0.00000000  lfix =  15
 i = 197 l =  14 vdif =      0.00000146  pola =      0.00000000  lfix =  16
 i = 198 l =  14 vdif =      0.00000000  pola =      0.00000000  lfix =  16
 i = 199 l =  14 vdif =      0.00000000  pola =      0.00000000  lfix =  16
 i = 200 l =  14 vdif =      0.00000000  pola =      0.00000000  lfix =  16
 i = 201 l =  14 vdif =      0.00000000  pola =      0.00000000  lfix =  16
 i = 202 l =  14 vdif =      0.00000000  pola =      0.00000000  lfix =  16
 i = 203 l =  14 vdif =      0.00000000  pola =      0.00000000  lfix =  16
 i = 204 l =  14 vdif =     -0.00000151  pola =      0.00000000  lfix =  16
 i = 205 l =  14 vdif =      0.00000000  pola =      0.00000000  lfix =  16
 i = 206 l =  14 vdif =      0.00000000  pola =      0.00000000  lfix =  16
 i = 207 l =  14 vdif =      0.00000000  pola =      0.00000000  lfix =  16
 i = 208 l =  14 vdif =      0.00000000  pola =      0.00000000  lfix =  16
 i = 209 l =  14 vdif =      0.00000000  pola =      0.00000000  lfix =  16
 i = 210 l =  14 vdif =      0.00000000  pola =      0.00000000  lfix =  16
 i = 211 l =  14 vdif =      0.00000000  pola =      0.00000000  lfix =  16
 i = 212 l =  14 vdif =     -0.00000163  pola =      0.00000000  lfix =  16
 i = 213 l =  14 vdif =      0.00000000  pola =      0.00000000  lfix =  16
 i = 214 l =  14 vdif =      0.00000000  pola =      0.00000000  lfix =  16
 i = 215 l =  14 vdif =      0.00000000  pola =      0.00000000  lfix =  16
 i = 216 l =  14 vdif =      0.00000000  pola =      0.00000000  lfix =  16
 i = 217 l =  14 vdif =      0.00000000  pola =      0.00000000  lfix =  16
 i = 218 l =  14 vdif =      0.00000000  pola =      0.00000000  lfix =  16
 i = 219 l =  14 vdif =      0.00000000  pola =      0.00000000  lfix =  16
 i = 220 l =  14 vdif =     -0.00000197  pola =      0.00000000  lfix =  16
 i = 221 l =  14 vdif =      0.00000000  pola =      0.00000000  lfix =  16
 i = 222 l =  14 vdif =      0.00000000  pola =      0.00000000  lfix =  16
 i = 223 l =  14 vdif =      0.00000000  pola =      0.00000000  lfix =  16
 i = 224 l =  14 vdif =      0.00000000  pola =      0.00000000  lfix =  16
 i = 225 l =  14 vdif =      0.00000000  pola =      0.00000000  lfix =  16
 i = 226 l =  15 vdif =      0.00000000  pola =      0.00000000  lfix =  17
 i = 227 l =  15 vdif =      0.00000000  pola =      0.00000000  lfix =  17
 i = 228 l =  15 vdif =      0.00000000  pola =      0.00000000  lfix =  17
 i = 229 l =  15 vdif =      0.00000000  pola =      0.00000000  lfix =  17
 i = 230 l =  15 vdif =     -0.00000152  pola =      0.00000000  lfix =  17
 i = 231 l =  15 vdif =      0.00000000  pola =      0.00000000  lfix =  17
 i = 232 l =  15 vdif =      0.00000000  pola =      0.00000000  lfix =  17
 i = 233 l =  15 vdif =      0.00000000  pola =      0.00000000  lfix =  17
 i = 234 l =  15 vdif =      0.00000000  pola =      0.00000000  lfix =  17
 i = 235 l =  15 vdif =      0.00000000  pola =      0.00000000  lfix =  17
 i = 236 l =  15 vdif =      0.00000000  pola =      0.00000000  lfix =  17
 i = 237 l =  15 vdif =      0.00000000  pola =      0.00000000  lfix =  17
 i = 238 l =  15 vdif =      0.00000141  pola =      0.00000000  lfix =  17
 i = 239 l =  15 vdif =      0.00000000  pola =      0.00000000  lfix =  17
 i = 240 l =  15 vdif =      0.00000000  pola =      0.00000000  lfix =  17
 i = 241 l =  15 vdif =      0.00000000  pola =      0.00000000  lfix =  17
 i = 242 l =  15 vdif =      0.00000000  pola =      0.00000000  lfix =  17
 i = 243 l =  15 vdif =      0.00000000  pola =      0.00000000  lfix =  17
 i = 244 l =  15 vdif =      0.00000000  pola =      0.00000000  lfix =  17
 i = 245 l =  15 vdif =      0.00000000  pola =      0.00000000  lfix =  17
 i = 246 l =  15 vdif =     -0.00000354  pola =      0.00000000  lfix =  17
 i = 247 l =  15 vdif =      0.00000000  pola =      0.00000000  lfix =  17
 i = 248 l =  15 vdif =      0.00000000  pola =      0.00000000  lfix =  17
 i = 249 l =  15 vdif =      0.00000000  pola =      0.00000000  lfix =  17
 i = 250 l =  15 vdif =      0.00000000  pola =      0.00000000  lfix =  17
 i = 251 l =  15 vdif =      0.00000000  pola =      0.00000000  lfix =  17
 i = 252 l =  15 vdif =      0.00000000  pola =      0.00000000  lfix =  17
 i = 253 l =  15 vdif =      0.00000000  pola =      0.00000000  lfix =  17
 i = 254 l =  15 vdif =     -0.00000032  pola =      0.00000000  lfix =  17
 i = 255 l =  15 vdif =      0.00000000  pola =      0.00000000  lfix =  17
 i = 256 l =  15 vdif =      0.00000000  pola =      0.00000000  lfix =  17
First nonzero weight at R =        3.54698
Last point of the switching region R=        4.85801
Matching factors (BFac):
  -0.999212E-01  -0.893125E-01  -0.884626E-01  -0.856152E-01  -0.109884E+00
  -0.962374E-01   0.589692E-02   0.163860E+00  -0.475183E+00  -0.691564E-01
  -0.107077E+00  -0.231497E-01  -0.936468E-01  -0.715775E-01  -0.797494E-01
  -0.637617E-01  -0.887071E-01  -0.124427E+00  -0.118333E+00  -0.675310E-01
  -0.911095E-01  -0.120610E+00  -0.104938E+00  -0.887071E-01  -0.727237E-01
  -0.109694E+00  -0.616654E-01  -0.116956E+00  -0.629550E-01  -0.107102E+00
  -0.122125E+00  -0.114823E+00  -0.144249E+00   0.591203E+01  -0.105363E+00
  -0.120475E+00  -0.552599E-01  -0.132675E+00  -0.129393E+00  -0.356055E-01
   0.223761E+00  -0.844087E-01  -0.113013E+00  -0.552609E-01  -0.129177E+00
  -0.132470E+00  -0.103659E+00  -0.355713E-01  -0.261899E+00  -0.126996E+00
   0.135742E-01  -0.966762E-01  -0.148093E+00  -0.149206E-01  -0.486714E-01
  -0.579591E-01  -0.108653E+00  -0.825009E-01  -0.105934E+00  -0.903738E-01
  -0.180330E+00  -0.149213E-01  -0.122061E+00  -0.133231E+00   0.634255E-02
  -0.111568E+00  -0.175615E+00  -0.127075E+00  -0.115946E+00  -0.109064E+00
  -0.448037E-01   0.627006E-02  -0.145882E+00  -0.117830E+00  -0.125922E+00
  -0.447671E+00  -0.125832E+00  -0.922629E-01  -0.104192E+00   0.632581E-02
  -0.173675E+00  -0.128782E+00  -0.134580E+00  -0.121539E+00  -0.118849E+00
  -0.129093E+00  -0.133138E+00  -0.125604E+00  -0.112490E+00  -0.108581E-01
  -0.117358E+00  -0.121628E+00  -0.121449E+00  -0.129093E+00  -0.115495E+00
  -0.123265E+00  -0.172721E+00  -0.106575E-01  -0.116705E+00  -0.111888E+00
  -0.131921E+00  -0.129262E+00  -0.227647E-01  -0.126209E+00  -0.131940E+00
  -0.123030E+00  -0.109032E+00  -0.131921E+00  -0.146321E+00  -0.118724E+00
  -0.119452E+00  -0.913568E-01  -0.125407E+00  -0.127492E+00  -0.129129E+00
  -0.131921E+00  -0.163863E+00  -0.130794E+00  -0.131390E+00  -0.617189E-01
  -0.232622E+00  -0.139624E+00  -0.382219E+00  -0.135638E+00  -0.184114E+00
  -0.123595E+00  -0.166933E+00  -0.136513E+00  -0.137581E+00  -0.145233E+00
  -0.123528E+00  -0.135006E+00  -0.164268E+00  -0.123598E+00  -0.144171E+00
  -0.139392E+00  -0.150061E+00  -0.366675E+00  -0.131815E+00  -0.128943E+00
  -0.203086E+00  -0.123596E+00  -0.145131E+00  -0.151006E+00  -0.131377E+00
  -0.143456E+00  -0.156646E+00  -0.223017E+00  -0.138984E+00  -0.141853E+00
  -0.149816E+00  -0.135987E+00  -0.126804E+00  -0.148085E+00  -0.147512E+00
   0.793834E-01  -0.134030E+00  -0.138018E+00  -0.134178E+00  -0.134324E+00
  -0.135394E+00  -0.146291E+00  -0.134278E+00   0.129109E+00  -0.169548E+00
  -0.129740E+00  -0.134339E+00  -0.114779E+00  -0.237282E+00  -0.140366E+00
  -0.471723E-01  -0.146130E+00  -0.140307E+00  -0.150073E+00  -0.304526E+00
  -0.148488E+00  -0.140176E+00  -0.145547E+00  -0.150074E+00  -0.143963E+00
  -0.144029E+00  -0.150073E+00  -0.144484E+00  -0.153214E+00  -0.145460E+00
  -0.101837E+00  -0.147088E+00  -0.148674E+00  -0.134932E+00  -0.150073E+00
  -0.150486E+00  -0.144849E+00  -0.179069E+00  -0.389139E-01  -0.145498E+00
  -0.140893E+00  -0.158531E+00  -0.159314E+00  -0.184736E+00  -0.166974E+00
  -0.159151E+00  -0.158755E+00  -0.126411E+00  -0.158531E+00  -0.166755E+00
  -0.159399E+00  -0.170173E+00  -0.165154E+00  -0.161571E+00  -0.159708E+00
  -0.153391E+00  -0.158530E+00  -0.141050E+00  -0.158757E+00  -0.167684E+00
  -0.381240E+00  -0.177852E+00  -0.159299E+00  -0.156263E+00  -0.158531E+00
  -0.134674E+00  -0.153264E+00  -0.158766E+00  -0.850394E-01  -0.216212E+00
  -0.174511E+00  -0.176943E+00  -0.170569E+00  -0.168682E+00  -0.148780E+00
  -0.175253E+00  -0.170958E+00  -0.179778E+00  -0.226287E+00  -0.166703E+00
  -0.173495E+00  -0.162646E+00  -0.139935E+00  -0.170283E+00  -0.172007E+00
  -0.101948E+00   0.231184E+00  -0.157884E+00  -0.161773E+00  -0.162298E+00
  -0.144866E+00  -0.145364E+00  -0.172442E+00  -0.204059E+00   0.105515E+01
  -0.161851E+00  -0.163846E+00  -0.166099E+00  -0.165632E+00  -0.173705E+00
  -0.167269E+00
Total asymptotic potential is   0.17500000E+02
 Compute total polarizaiton potential 09:43:46.054 2003/06/17 GMT -05:00
 delt cpu =    10.2  tot cpu =    10.2  tot wall =    10.9
Tue Jun 17 09:43:46 DST 2003
Tue Jun 17 09:43:46 DST 2003
51.1u 3.2s 0:55 98% 0+0k 3+8io 2pf+0w
24177552

**********************************************************************
Scat - Run the electron scattering code
**********************************************************************

No match

**********************************************************************
DoLocExchg - compute requested local exchange potential
             at energy = ScatEng eV
**********************************************************************


----------------------------------------------------------------------
fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Begining timer 09:43:46.531 2003/06/17 GMT -05:00
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.50000000E+00 eV (  0.18374655E-01 AU)
 Compute fege potential 09:44:04.875 2003/06/17 GMT -05:00
 delt cpu =    17.3  tot cpu =    17.3  tot wall =    18.3
Tue Jun 17 09:44:04 DST 2003
17.4u 1.0s 0:18 99% 0+0k 3+1io 0pf+0w
Tue Jun 17 09:44:04 DST 2003
17.4u 1.1s 0:18 99% 0+0k 3+1io 0pf+0w

----------------------------------------------------------------------
scatstab - Iterative exchange scattering program
----------------------------------------------------------------------

 Begining timer 09:44:05.170 2003/06/17 GMT -05:00
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =   64
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =A
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =    3
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Use fixed asymptotic polarization =  0.17500000E+02  au
Number of integration regions used =    10
Number of points per region =    93
Number of partial waves (np) =   256
Number of asymptotic solutions on the right (NAsymR) =    16
Number of asymptotic solutions on the left (NAsymL) =    16
 Number of orthogonality constraints (NOrthUse) =    0

 Maximum l used in usual function (lmaxa) =   15
 Maximum m used in usual function (mmaxa) =   15
 Maxamum l used in expanding static potential (lpotct) =   30
 Maximum l used in exapnding the exchange potential (lmaxab) =   30
 Maximum m used potentials (mmaxab) =   30
 Higest l included in the expansion of the wave function (lnp) =   15
 Higest l included in the K matrix (lna) =    3
 Highest l used at large r (lpasym) =   14
 Higest l used in the asymptotic potential (lpzb) =   28

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.000191    0.006110
     2        8       40    0.000204    0.007740
     3        8       48    0.000258    0.009803
     4        8       56    0.000327    0.012418
     5        8       64    0.000414    0.015729
     6        8       72    0.000524    0.019924
     7        8       80    0.000664    0.025237
     8        8       88    0.000841    0.031966
     9        8       96    0.001066    0.040491
    10        8      104    0.001350    0.051288
    11        8      112    0.001710    0.064965
    12        8      120    0.002165    0.082289
    13        8      128    0.002743    0.104233
    14        8      136    0.003474    0.132028
    15        8      144    0.004401    0.167235
    16        8      152    0.005575    0.211831
    17        8      160    0.007061    0.268320
    18        8      168    0.008944    0.339872
    19       64      232    0.010990    1.043216
    20       56      288    0.010990    1.658643
    21        8      296    0.010168    1.739986
    22        8      304    0.008039    1.804297
    23        8      312    0.006356    1.855146
    24        8      320    0.005026    1.895351
    25        8      328    0.003974    1.927141
    26        8      336    0.003142    1.952277
    27        8      344    0.002484    1.972152
    28       24      368    0.002436    2.030605
    29        8      376    0.002078    2.047227
    30       32      408    0.002436    2.125164
    31        8      416    0.002598    2.145948
    32        8      424    0.003291    2.172273
    33        8      432    0.004168    2.205619
    34        8      440    0.005280    2.247857
    35        8      448    0.006688    2.301358
    36        8      456    0.008471    2.369127
    37        8      464    0.010730    2.454967
    38        8      472    0.013591    2.563697
    39       64      536    0.013657    3.437723
    40       64      600    0.013657    4.311748
    41       64      664    0.013657    5.185773
    42       64      728    0.013657    6.059799
    43       64      792    0.013657    6.933824
    44       64      856    0.013657    7.807849
    45       48      904    0.013657    8.463368
    46        8      912    0.004579    8.500000

 Energy independent setup 09:45:14.770 2003/06/17 GMT -05:00
 delt cpu =    21.3  tot cpu =    21.3  tot wall =    69.6

 Compute solution for E =    0.5000000000 eV
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.17500000E+02 au
 stpote at the end of the grid
 i =  1  lval =   6  stpote = -0.96668490E-02
 i =  2  lval =   2  stpote =  0.52203997E-04
 i =  3  lval =   2  stpote =  0.72515791E-04
 i =  4  lval =   2  stpote =  0.13080002E-03
Asymptotic region to R =       185.3238  in      4 regions
Iter =   1 c.s. =      2.76789552 (a.u)  rmsk=     0.01005769
Iter =   2 c.s. =      1.37270017 (a.u)  rmsk=     0.00546268
Iter =   3 c.s. =      1.23343743 (a.u)  rmsk=     0.00096249
Iter =   4 c.s. =      1.23276974 (a.u)  rmsk=     0.00000214
Iter =   5 c.s. =      1.23277152 (a.u)  rmsk=     0.00000001
Iter =   6 c.s. =      1.23277151 (a.u)  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
 -0.51861405E-01-0.13097517E-04-0.18117560E-04-0.32501757E-04-0.45680508E-06
 -0.14592026E-05-0.51921957E-06-0.13212128E-07-0.42827361E-06 0.17533434E-07
 -0.10082271E-07-0.24747477E-07-0.14925894E-08 0.20632451E-02 0.17315487E-07
 -0.34371102E-07
     ROW  2
 -0.13097517E-04 0.45377334E-01-0.33964219E-05-0.10060473E-05-0.65752096E-05
 -0.80329955E-05-0.14520886E-04-0.67984736E-08 0.21897426E-02-0.15234815E-03
 -0.43904653E-06-0.13560188E-06-0.23389252E-08-0.57020506E-07 0.12631671E-07
 -0.69350991E-08
     ROW  3
 -0.18117560E-04-0.33964219E-05 0.45379143E-01-0.84759750E-06 0.45821956E-05
 -0.58157072E-05 0.21897237E-02-0.79170152E-05-0.14535987E-04 0.27923314E-06
  0.93070365E-04 0.22496310E-07-0.33963212E-06-0.62988151E-07-0.12032095E-03
 -0.11007502E-06
     ROW  4
 -0.32501757E-04-0.10060473E-05-0.84759750E-06 0.45379217E-01 0.82369897E-05
  0.21897181E-02-0.57982436E-05 0.14254987E-04-0.80589029E-05 0.89109414E-07
  0.22684275E-07 0.93068785E-04 0.10338429E-06-0.26679644E-06 0.10933655E-06
  0.12031509E-03
     ROW  5
 -0.45680508E-06-0.65752096E-05 0.45821956E-05 0.82369897E-05 0.19974538E-01
 -0.53677997E-06-0.16777533E-06 0.71554685E-08 0.27578948E-06-0.42885655E-05
 -0.48793221E-05-0.88059663E-05 0.51324890E-11 0.15820346E-08-0.13610562E-07
  0.27418184E-07
     ROW  6
 -0.14592026E-05-0.80329955E-05-0.58157072E-05 0.21897180E-02-0.53677997E-06
  0.21158730E-01-0.21341893E-06-0.93035879E-06-0.25393798E-06 0.34442836E-05
 -0.40489834E-05 0.77679489E-03-0.44435230E-05-0.80550400E-05-0.16798952E-08
  0.10028383E-02
     ROW  7
 -0.51921957E-06-0.14520886E-04 0.21897236E-02-0.57982436E-05-0.16777532E-06
 -0.21341893E-06 0.21158744E-01 0.29160220E-06-0.86390570E-06 0.62100937E-05
  0.77679496E-03-0.40473023E-05 0.80176212E-05-0.44630994E-05-0.10028383E-02
 -0.48915534E-09
     ROW  8
 -0.13212128E-07-0.67984737E-08-0.79170152E-05 0.14254987E-04 0.71554685E-08
 -0.93035879E-06 0.29160220E-06 0.19975248E-01-0.36490070E-09 0.13679823E-08
  0.13975167E-05-0.25137977E-05-0.32161651E-05-0.30966773E-11-0.54488349E-05
 -0.98246919E-05
     ROW  9
 -0.42827360E-06 0.21897425E-02-0.14535987E-04-0.80589029E-05 0.27578948E-06
 -0.25393798E-06-0.86390570E-06-0.36490072E-09 0.21159275E-01-0.12685005E-02
  0.25391902E-05 0.14100399E-05 0.43204827E-10-0.32156287E-05 0.98208127E-05
 -0.54467172E-05
     ROW 10
  0.17533435E-07-0.15234815E-03 0.27923314E-06 0.89109415E-07-0.42885655E-05
  0.34442836E-05 0.62100937E-05 0.13679823E-08-0.12685005E-02 0.64048340E-02
 -0.16468993E-06-0.49308577E-07 0.35577375E-08 0.12733145E-06 0.61020967E-08
 -0.33924529E-08
     ROW 11
 -0.10082271E-07-0.43904653E-06 0.93070364E-04 0.22684275E-07-0.48793221E-05
 -0.40489834E-05 0.77679496E-03 0.13975167E-05 0.25391902E-05-0.16468993E-06
  0.64443815E-02-0.97689283E-07-0.31981016E-06-0.93803763E-07 0.30605922E-04
  0.65570658E-07
     ROW 12
 -0.24747479E-07-0.13560188E-06 0.22496311E-07 0.93068785E-04-0.88059663E-05
  0.77679489E-03-0.40473023E-05-0.25137977E-05 0.14100399E-05-0.49308577E-07
 -0.97689283E-07 0.64443870E-02 0.96057583E-07-0.31574760E-06-0.65477226E-07
 -0.30602370E-04
     ROW 13
 -0.14925894E-08-0.23389252E-08-0.33963212E-06 0.10338430E-06 0.51324890E-11
 -0.44435230E-05 0.80176212E-05-0.32161651E-05 0.43204828E-10 0.35577375E-08
 -0.31981016E-06 0.96057583E-07 0.64682114E-02-0.57395650E-10-0.40778436E-06
 -0.12123510E-06
     ROW 14
  0.20632450E-02-0.57020507E-07-0.62988154E-07-0.26679644E-06 0.15820345E-08
 -0.80550400E-05-0.44630994E-05-0.30966787E-11-0.32156287E-05 0.12733145E-06
 -0.93803763E-07-0.31574760E-06-0.57395650E-10 0.65544738E-02 0.12121535E-06
 -0.40770466E-06
     ROW 15
  0.17315488E-07 0.12631671E-07-0.12032095E-03 0.10933655E-06-0.13610563E-07
 -0.16798951E-08-0.10028383E-02-0.54488349E-05 0.98208127E-05 0.61020969E-08
  0.30605922E-04-0.65477226E-07-0.40778436E-06 0.12121535E-06 0.64289044E-02
 -0.15615258E-10
     ROW 16
 -0.34371104E-07-0.69350988E-08-0.11007502E-06 0.12031509E-03 0.27418185E-07
  0.10028383E-02-0.48915539E-09-0.98246919E-05-0.54467172E-05-0.33924530E-08
  0.65570658E-07-0.30602370E-04-0.12123510E-06-0.40770466E-06-0.15615258E-10
  0.64289044E-02
 eigenphases
 -0.5188759E-01  0.6295382E-02  0.6296317E-02  0.6298118E-02  0.6467614E-02
  0.6468048E-02  0.6468688E-02  0.6627154E-02  0.1997188E-01  0.1997258E-01
  0.2106529E-01  0.2106538E-01  0.2106710E-01  0.4553773E-01  0.4554703E-01
  0.4555096E-01
 eigenphase sum 0.232812E+00  scattering length=  -1.23688
 eps+pi 0.337440E+01  eps+2*pi 0.651600E+01

Iter =   6 c.s. =      1.23277151 (a.u)  rmsk=     0.00000000
 End of this energy 10:31:15.390 2003/06/17 GMT -05:00
 delt cpu =  2469.0  tot cpu =  2490.3  tot wall =  2830.2
Tue Jun 17 10:31:16 DST 2003
2507.8u 100.6s 47:30 91% 0+0k 30404+4166io 45pf+0w
Tue Jun 17 10:31:16 DST 2003
3498.7u 122.8s 1:04:39 93% 0+0k 32546+4233io 1467pf+0w