Execution on n0152.lr6

----------------------------------------------------------------------
ePolyScat Version E3
----------------------------------------------------------------------

Authors: R. R. Lucchese, N. Sanna, A. P. P. Natalense, and F. A. Gianturco
https://epolyscat.droppages.com
Please cite the following two papers when reporting results obtained with  this program
F. A. Gianturco, R. R. Lucchese, and N. Sanna, J. Chem. Phys. 100, 6464 (1994).
A. P. P. Natalense and R. R. Lucchese, J. Chem. Phys. 111, 5344 (1999).

----------------------------------------------------------------------

Starting at 2022-01-14  17:34:41.626 (GMT -0800)
Using    20 processors
Current git commit sha-1 836b26dfd5ffae0073e0f736b518bccf827345c3

----------------------------------------------------------------------


+ Start of Input Records
#
# input file for test03
#
# electron scattering from N2 molden SCF, DCS calculation
#
  LMax   15     # maximum l to be used for wave functions
  EMax  50.0    # EMax, maximum asymptotic energy in eV
  EngForm      # Energy formulas
   0 0         # charge, formula type
  FegeEng 13.0   # Energy correction (in eV) used in the fege potential
  ScatContSym 'SG'  # Scattering symmetry
  LMaxK    4     # Maximum l in the K matirx
  ScatEng 3.0 4.0 5.0 6.0
Convert '/global/home/users/rlucchese/Applications/ePolyScat/tests/test03.molden2012' 'molden'
GetBlms
ExpOrb
GetPot
GrnType 1
  ScatContSym 'SG'  # Scattering symmetry
Scat
  ScatContSym 'SU'  # Scattering symmetry
Scat
  ScatContSym 'PG'  # Scattering symmetry
Scat
  ScatContSym 'PU'  # Scattering symmetry
Scat
  ScatContSym 'DG'  # Scattering symmetry
Scat
  ScatContSym 'DU'  # Scattering symmetry
Scat
  ScatContSym 'FG'  # Scattering symmetry
Scat
  ScatContSym 'FU'  # Scattering symmetry
Scat
  ScatContSym 'GG'  # Scattering symmetry
Scat
  ScatContSym 'GU'  # Scattering symmetry
Scat
  ScatContSym 'A2G' # Scattering symmetry
Scat
  ScatContSym 'A2U' # Scattering symmetry
Scat
  ScatContSym 'B1G' # Scattering symmetry
Scat
  ScatContSym 'B1U' # Scattering symmetry
Scat
  ScatContSym 'B2G' # Scattering symmetry
Scat
  ScatContSym 'B2U' # Scattering symmetry
Scat
TotalCrossSection
EDCS
+ End of input reached
+ Data Record LMax - 15
+ Data Record EMax - 50.0
+ Data Record EngForm - 0 0
+ Data Record FegeEng - 13.0
+ Data Record ScatContSym - 'SG'
+ Data Record LMaxK - 4
+ Data Record ScatEng - 3.0 4.0 5.0 6.0

+ Command Convert
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test03.molden2012' 'molden'

----------------------------------------------------------------------
MoldenCnv - Molden (from Molpro and OpenMolcas) conversion program
----------------------------------------------------------------------

Expansion center is (in Angstroms) -
     0.0000000000   0.0000000000   0.0000000000
Conversion using molden
Changing the conversion factor for Bohr to Angstroms
New Value is  0.5291772090000000
Convert from Angstroms to Bohr radii
Found    110 basis functions
Selecting orbitals
Number of orbitals selected is     7
Selecting    1   1 SymOrb =      1.1 Ene =     -15.6842 Spin =Alpha Occup =   2.000000
Selecting    2   2 SymOrb =      1.5 Ene =     -15.6806 Spin =Alpha Occup =   2.000000
Selecting    3   3 SymOrb =      2.1 Ene =      -1.4752 Spin =Alpha Occup =   2.000000
Selecting    4   4 SymOrb =      2.5 Ene =      -0.7786 Spin =Alpha Occup =   2.000000
Selecting    5   5 SymOrb =      3.1 Ene =      -0.6350 Spin =Alpha Occup =   2.000000
Selecting    6   6 SymOrb =      1.3 Ene =      -0.6161 Spin =Alpha Occup =   2.000000
Selecting    7   7 SymOrb =      1.2 Ene =      -0.6161 Spin =Alpha Occup =   2.000000

Atoms found    2  Coordinates in Angstroms
Z =  7 ZS =  7 r =   0.0000000000   0.0000000000  -0.5470000000
Z =  7 ZS =  7 r =   0.0000000000   0.0000000000   0.5470000000
Maximum distance from expansion center is    0.5470000000

+ Command GetBlms
+

----------------------------------------------------------------------
GetPGroup - determine point group from geometry
----------------------------------------------------------------------

Found point group  DAh
Reduce angular grid using nthd =  2  nphid =  4
Found point group for abelian subgroup D2h
Time Now =         0.0897  Delta time =         0.0897 End GetPGroup
List of unique axes
  N  Vector                      Z   R
  1  0.00000  0.00000  1.00000   7  0.54700   7  0.54700
List of corresponding x axes
  N  Vector
  1  1.00000  0.00000  0.00000
Computed default value of LMaxA =   11
Determining angular grid in GetAxMax  LMax =   15  LMaxA =   11  LMaxAb =   30
MMax =    3  MMaxAbFlag =    2
For axis     1  mvals:
   0   1   2   3   4   5   6   7   8   9  10  11   3   3   3   3
On the double L grid used for products
For axis     1  mvals:
   0   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16  17  18  19
  20  21  22  14  14  14  14   6   6   6   6

----------------------------------------------------------------------
SymGen - generate symmetry adapted functions
----------------------------------------------------------------------

Point group is DAh
LMax    15
 The dimension of each irreducable representation is
    SG    (  1)    A2G   (  1)    B1G   (  1)    B2G   (  1)    PG    (  2)
    DG    (  2)    FG    (  2)    GG    (  2)    SU    (  1)    A2U   (  1)
    B1U   (  1)    B2U   (  1)    PU    (  2)    DU    (  2)    FU    (  2)
    GU    (  2)
 Number of symmetry operations in the abelian subgroup (excluding E) =    7
 The operations are -
    12    22    32     2     3    21    31
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 SG        1         1          9       1  1  1  1  1  1  1
 A2G       1         2          1       1 -1 -1  1  1 -1 -1
 B1G       1         3          3      -1  1 -1  1 -1  1 -1
 B2G       1         4          3      -1 -1  1  1 -1 -1  1
 PG        1         5          8      -1 -1  1  1 -1 -1  1
 PG        2         6          8      -1  1 -1  1 -1  1 -1
 DG        1         7          9       1 -1 -1  1  1 -1 -1
 DG        2         8          9       1  1  1  1  1  1  1
 FG        1         9          8      -1 -1  1  1 -1 -1  1
 FG        2        10          8      -1  1 -1  1 -1  1 -1
 GG        1        11          7       1 -1 -1  1  1 -1 -1
 GG        2        12          7       1  1  1  1  1  1  1
 SU        1        13          9       1 -1 -1 -1 -1  1  1
 A2U       1        14          1       1  1  1 -1 -1 -1 -1
 B1U       1        15          4      -1 -1  1 -1  1  1 -1
 B2U       1        16          4      -1  1 -1 -1  1 -1  1
 PU        1        17         11      -1 -1  1 -1  1  1 -1
 PU        2        18         11      -1  1 -1 -1  1 -1  1
 DU        1        19          9       1 -1 -1 -1 -1  1  1
 DU        2        20          9       1  1  1 -1 -1 -1 -1
 FU        1        21         10      -1 -1  1 -1  1  1 -1
 FU        2        22         10      -1  1 -1 -1  1 -1  1
 GU        1        23          7       1 -1 -1 -1 -1  1  1
 GU        2        24          7       1  1  1 -1 -1 -1 -1
Time Now =         0.3327  Delta time =         0.2430 End SymGen
Number of partial waves for each l in the full symmetry up to LMaxA
SG    1    0(   1)    1(   1)    2(   2)    3(   2)    4(   3)    5(   3)    6(   4)    7(   4)    8(   5)    9(   5)
          10(   7)   11(   7)
A2G   1    0(   0)    1(   0)    2(   0)    3(   0)    4(   0)    5(   0)    6(   0)    7(   0)    8(   0)    9(   0)
          10(   1)   11(   1)
B1G   1    0(   0)    1(   0)    2(   0)    3(   0)    4(   0)    5(   0)    6(   1)    7(   1)    8(   2)    9(   2)
          10(   3)   11(   3)
B2G   1    0(   0)    1(   0)    2(   0)    3(   0)    4(   0)    5(   0)    6(   1)    7(   1)    8(   2)    9(   2)
          10(   3)   11(   3)
PG    1    0(   0)    1(   0)    2(   1)    3(   1)    4(   2)    5(   2)    6(   3)    7(   3)    8(   4)    9(   4)
          10(   6)   11(   6)
PG    2    0(   0)    1(   0)    2(   1)    3(   1)    4(   2)    5(   2)    6(   3)    7(   3)    8(   4)    9(   4)
          10(   6)   11(   6)
DG    1    0(   0)    1(   0)    2(   1)    3(   1)    4(   2)    5(   2)    6(   3)    7(   3)    8(   5)    9(   5)
          10(   7)   11(   7)
DG    2    0(   0)    1(   0)    2(   1)    3(   1)    4(   2)    5(   2)    6(   3)    7(   3)    8(   5)    9(   5)
          10(   7)   11(   7)
FG    1    0(   0)    1(   0)    2(   0)    3(   0)    4(   1)    5(   1)    6(   2)    7(   2)    8(   4)    9(   4)
          10(   6)   11(   6)
FG    2    0(   0)    1(   0)    2(   0)    3(   0)    4(   1)    5(   1)    6(   2)    7(   2)    8(   4)    9(   4)
          10(   6)   11(   6)
GG    1    0(   0)    1(   0)    2(   0)    3(   0)    4(   1)    5(   1)    6(   3)    7(   3)    8(   5)    9(   5)
          10(   7)   11(   7)
GG    2    0(   0)    1(   0)    2(   0)    3(   0)    4(   1)    5(   1)    6(   3)    7(   3)    8(   5)    9(   5)
          10(   7)   11(   7)
SU    1    0(   0)    1(   1)    2(   1)    3(   2)    4(   2)    5(   3)    6(   3)    7(   4)    8(   4)    9(   5)
          10(   5)   11(   7)
A2U   1    0(   0)    1(   0)    2(   0)    3(   0)    4(   0)    5(   0)    6(   0)    7(   0)    8(   0)    9(   0)
          10(   0)   11(   1)
B1U   1    0(   0)    1(   0)    2(   0)    3(   0)    4(   0)    5(   1)    6(   1)    7(   2)    8(   2)    9(   3)
          10(   3)   11(   4)
B2U   1    0(   0)    1(   0)    2(   0)    3(   0)    4(   0)    5(   1)    6(   1)    7(   2)    8(   2)    9(   3)
          10(   3)   11(   4)
PU    1    0(   0)    1(   1)    2(   1)    3(   2)    4(   2)    5(   3)    6(   3)    7(   4)    8(   4)    9(   6)
          10(   6)   11(   9)
PU    2    0(   0)    1(   1)    2(   1)    3(   2)    4(   2)    5(   3)    6(   3)    7(   4)    8(   4)    9(   6)
          10(   6)   11(   9)
DU    1    0(   0)    1(   0)    2(   0)    3(   1)    4(   1)    5(   2)    6(   2)    7(   3)    8(   3)    9(   5)
          10(   5)   11(   7)
DU    2    0(   0)    1(   0)    2(   0)    3(   1)    4(   1)    5(   2)    6(   2)    7(   3)    8(   3)    9(   5)
          10(   5)   11(   7)
FU    1    0(   0)    1(   0)    2(   0)    3(   1)    4(   1)    5(   2)    6(   2)    7(   4)    8(   4)    9(   6)
          10(   6)   11(   8)
FU    2    0(   0)    1(   0)    2(   0)    3(   1)    4(   1)    5(   2)    6(   2)    7(   4)    8(   4)    9(   6)
          10(   6)   11(   8)
GU    1    0(   0)    1(   0)    2(   0)    3(   0)    4(   0)    5(   1)    6(   1)    7(   3)    8(   3)    9(   5)
          10(   5)   11(   7)
GU    2    0(   0)    1(   0)    2(   0)    3(   0)    4(   0)    5(   1)    6(   1)    7(   3)    8(   3)    9(   5)
          10(   5)   11(   7)

----------------------------------------------------------------------
SymGen - generate symmetry adapted functions
----------------------------------------------------------------------

Point group is D2h
LMax    30
 The dimension of each irreducable representation is
    AG    (  1)    B1G   (  1)    B2G   (  1)    B3G   (  1)    AU    (  1)
    B1U   (  1)    B2U   (  1)    B3U   (  1)
Abelian axes
    1       1.000000       0.000000       0.000000
    2       0.000000       1.000000       0.000000
    3       0.000000       0.000000       1.000000
Symmetry operation directions
  1       0.000000       0.000000       1.000000 ang =  0  1 type = 0 axis = 3
  2       0.000000       0.000000       1.000000 ang =  1  2 type = 2 axis = 3
  3       1.000000       0.000000       0.000000 ang =  1  2 type = 2 axis = 1
  4       0.000000       1.000000       0.000000 ang =  1  2 type = 2 axis = 2
  5       0.000000       0.000000       1.000000 ang =  1  2 type = 3 axis = 3
  6       0.000000       0.000000       1.000000 ang =  0  1 type = 1 axis = 3
  7       1.000000       0.000000       0.000000 ang =  0  1 type = 1 axis = 1
  8       0.000000       1.000000       0.000000 ang =  0  1 type = 1 axis = 2
irep =    1  sym =AG    1  eigs =   1   1   1   1   1   1   1   1
irep =    2  sym =B1G   1  eigs =   1   1  -1  -1   1   1  -1  -1
irep =    3  sym =B2G   1  eigs =   1  -1  -1   1   1  -1  -1   1
irep =    4  sym =B3G   1  eigs =   1  -1   1  -1   1  -1   1  -1
irep =    5  sym =AU    1  eigs =   1   1   1   1  -1  -1  -1  -1
irep =    6  sym =B1U   1  eigs =   1   1  -1  -1  -1  -1   1   1
irep =    7  sym =B2U   1  eigs =   1  -1  -1   1  -1   1   1  -1
irep =    8  sym =B3U   1  eigs =   1  -1   1  -1  -1   1  -1   1
 Number of symmetry operations in the abelian subgroup (excluding E) =    7
 The operations are -
     2     3     4     5     6     7     8
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 AG        1         1        102       1  1  1  1  1  1  1
 B1G       1         2         86       1 -1 -1  1  1 -1 -1
 B2G       1         3         86      -1 -1  1  1 -1 -1  1
 B3G       1         4         86      -1  1 -1  1 -1  1 -1
 AU        1         5         75       1  1  1 -1 -1 -1 -1
 B1U       1         6         90       1 -1 -1 -1 -1  1  1
 B2U       1         7         86      -1 -1  1 -1  1  1 -1
 B3U       1         8         86      -1  1 -1 -1  1 -1  1
Time Now =         0.3369  Delta time =         0.0042 End SymGen

+ Command ExpOrb
+
In GetRMax, RMaxEps =  0.10000000E-05  RMax =    9.6359860816 Angs

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

HFacGauss    10.00000
HFacWave     10.00000
GridFac       1
MinExpFac   300.00000
Maximum R in the grid (RMax) =     9.63599 Angs
Factors to determine step sizes in the various regions:
In regions controlled by Gaussians (HFacGauss) =   10.0
In regions controlled by the wave length (HFacWave) =   10.0
Factor used to control the minimum exponent at each center (MinExpFac) =  300.0
Maximum asymptotic kinetic energy (EMAx) =  50.00000 eV
Maximum step size (MaxStep) =   9.63599 Angs
Factor to increase grid by (GridFac) =     1

    1  Center at =     0.00000 Angs  Alpha Max = 0.10000E+01
    2  Center at =     0.54700 Angs  Alpha Max = 0.14700E+05

Generated Grid

  irg  nin  ntot      step Angs     R end Angs
    1    8     8    0.18998E-02     0.01520
    2    8    16    0.26749E-02     0.03660
    3    8    24    0.43054E-02     0.07104
    4    8    32    0.57696E-02     0.11720
    5    8    40    0.67259E-02     0.17101
    6    8    48    0.68378E-02     0.22571
    7    8    56    0.62927E-02     0.27605
    8    8    64    0.61050E-02     0.32489
    9    8    72    0.67380E-02     0.37879
   10    8    80    0.77685E-02     0.44094
   11    8    88    0.48305E-02     0.47958
   12    8    96    0.30704E-02     0.50415
   13    8   104    0.19517E-02     0.51976
   14    8   112    0.12406E-02     0.52969
   15    8   120    0.78856E-03     0.53599
   16    8   128    0.54521E-03     0.54036
   17    8   136    0.45672E-03     0.54401
   18    8   144    0.37374E-03     0.54700
   19    8   152    0.43646E-03     0.55049
   20    8   160    0.46530E-03     0.55421
   21    8   168    0.57358E-03     0.55880
   22    8   176    0.87025E-03     0.56576
   23    8   184    0.13836E-02     0.57683
   24    8   192    0.21997E-02     0.59443
   25    8   200    0.34972E-02     0.62241
   26    8   208    0.55601E-02     0.66689
   27    8   216    0.88398E-02     0.73761
   28    8   224    0.14054E-01     0.85004
   29    8   232    0.17629E-01     0.99108
   30    8   240    0.20554E-01     1.15551
   31    8   248    0.29077E-01     1.38812
   32    8   256    0.41231E-01     1.71797
   33    8   264    0.46626E-01     2.09097
   34    8   272    0.51232E-01     2.50083
   35    8   280    0.55135E-01     2.94191
   36    8   288    0.58434E-01     3.40939
   37    8   296    0.61228E-01     3.89921
   38    8   304    0.63602E-01     4.40802
   39    8   312    0.65632E-01     4.93308
   40    8   320    0.67378E-01     5.47210
   41    8   328    0.68888E-01     6.02321
   42    8   336    0.70204E-01     6.58485
   43    8   344    0.71357E-01     7.15571
   44    8   352    0.72374E-01     7.73470
   45    8   360    0.73275E-01     8.32090
   46    8   368    0.74079E-01     8.91353
   47    8   376    0.74798E-01     9.51191
   48    8   384    0.15509E-01     9.63599
Time Now =         0.3497  Delta time =         0.0128 End GenGrid

----------------------------------------------------------------------
AngGCt - generate angular functions
----------------------------------------------------------------------

Maximum scattering l (lmax) =   15
Maximum scattering m (mmaxs) =   15
Maximum numerical integration l (lmaxi) =   30
Maximum numerical integration m (mmaxi) =   30
Maximum l to include in the asymptotic region (lmasym) =   11
Parameter used to determine the cutoff points (PCutRd) =  0.10000000E-07 au
Maximum E used to determine grid (in eV) =       50.00000
Print flag (iprnfg) =    0
lmasymtyts =   10
 Actual value of lmasym found =     11
Number of regions of the same l expansion (NAngReg) =    8
Angular regions
    1 L =    2  from (    1)         0.00190  to (    7)         0.01330
    2 L =    4  from (    8)         0.01520  to (   15)         0.03392
    3 L =    6  from (   16)         0.03660  to (   23)         0.06674
    4 L =    7  from (   24)         0.07104  to (   31)         0.11143
    5 L =    9  from (   32)         0.11720  to (   39)         0.16428
    6 L =   11  from (   40)         0.17101  to (   47)         0.21887
    7 L =   15  from (   48)         0.22571  to (  240)         1.15551
    8 L =   11  from (  241)         1.18459  to (  384)         9.63599
There are     2 angular regions for computing spherical harmonics
    1 lval =   11
    2 lval =   15
Maximum number of processors is       47
Last grid points by processor WorkExp =     1.500
Proc id =   -1  Last grid point =       1
Proc id =    0  Last grid point =      48
Proc id =    1  Last grid point =      64
Proc id =    2  Last grid point =      80
Proc id =    3  Last grid point =      96
Proc id =    4  Last grid point =     112
Proc id =    5  Last grid point =     128
Proc id =    6  Last grid point =     144
Proc id =    7  Last grid point =     152
Proc id =    8  Last grid point =     168
Proc id =    9  Last grid point =     184
Proc id =   10  Last grid point =     200
Proc id =   11  Last grid point =     216
Proc id =   12  Last grid point =     232
Proc id =   13  Last grid point =     248
Proc id =   14  Last grid point =     272
Proc id =   15  Last grid point =     296
Proc id =   16  Last grid point =     320
Proc id =   17  Last grid point =     344
Proc id =   18  Last grid point =     368
Proc id =   19  Last grid point =     384
Time Now =         0.3530  Delta time =         0.0033 End AngGCt

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


 R of maximum density
     1  Orig    1  Eng =  -15.684200  SG    1 at max irg =  152  r =   0.55049
     2  Orig    2  Eng =  -15.680600  SU    1 at max irg =  152  r =   0.55049
     3  Orig    3  Eng =   -1.475200  SG    1 at max irg =  144  r =   0.54700
     4  Orig    4  Eng =   -0.778600  SU    1 at max irg =  232  r =   0.99108
     5  Orig    5  Eng =   -0.635000  SG    1 at max irg =  232  r =   0.99108
     6  Orig    6  Eng =   -0.616100  PU    1 at max irg =  208  r =   0.66689
     7  Orig    7  Eng =   -0.616100  PU    2 at max irg =  208  r =   0.66689

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

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

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

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

Rotation coefficients for orbital     5  grp =    5 SG    1
     1  1.0000000000

Rotation coefficients for orbital     6  grp =    6 PU    1
     1  1.0000000000    2 -0.0000000000

Rotation coefficients for orbital     7  grp =    6 PU    2
     1  0.0000000000    2  1.0000000000
Number of orbital groups and degeneracis are         6
  1  1  1  1  1  2
Number of orbital groups and number of electrons when fully occupied
         6
  2  2  2  2  2  4
Time Now =         0.3879  Delta time =         0.0349 End RotOrb

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

 First orbital group to expand (mofr) =    1
 Last orbital group to expand (moto) =    6
Orbital     1 of  SG    1 symmetry normalization integral =  0.98788415
Orbital     2 of  SU    1 symmetry normalization integral =  0.99051993
Orbital     3 of  SG    1 symmetry normalization integral =  0.99928703
Orbital     4 of  SU    1 symmetry normalization integral =  0.99958568
Orbital     5 of  SG    1 symmetry normalization integral =  0.99994442
Orbital     6 of  PU    1 symmetry normalization integral =  0.99999098
Time Now =         0.4791  Delta time =         0.0912 End ExpOrb

+ Command GetPot
+

----------------------------------------------------------------------
Den - Electron density construction program
----------------------------------------------------------------------

Total density =     14.00000000
Time Now =         0.4817  Delta time =         0.0027 End Den

----------------------------------------------------------------------
StPot - Compute the static potential from the density
----------------------------------------------------------------------

 vasymp =  0.14000000E+02 facnorm =  0.10000000E+01
Time Now =         0.4873  Delta time =         0.0056 Electronic part
Time Now =         0.4877  Delta time =         0.0003 End StPot
+ Data Record GrnType - 1
+ Data Record ScatContSym - 'SG'

+ Command Scat
+

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.30000000E+01 eV (  0.11024798E+00 AU)
Time Now =         0.4929  Delta time =         0.0053 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = SG    1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     3
Number of asymptotic solutions on the left (NAsymL) =     3
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     3
Maximum in the asymptotic region (lpasym) =   11
Number of partial waves in the asymptotic region (npasym) =    7
Number of orthogonality constraints (NOrthUse) =    0
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =   78
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   14
Higest l included in the K matrix (lna) =    4
Highest l used at large r (lpasym) =   11
Higest l used in the asymptotic potential (lpzb) =   22
Maximum L used in the homogeneous solution (LMaxHomo) =   11
Number of partial waves in the homogeneous solution (npHomo) =    7
Time Now =         0.4968  Delta time =         0.0039 Energy independent setup

Compute solution for E =    3.0000000000 eV
Found fege potential
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.44408921E-15 Asymp Coef   =  -0.10418507E-09 (eV Angs^(n))
 i =  2  lval =   2  1/r^n n =   3  StPot(RMax) =  0.33692038E-18 Asymp Moment =  -0.22665995E-15 (e Angs^(n-1))
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) =  0.24254356E-03 Asymp Moment =  -0.16316885E+00 (e Angs^(n-1))
 i =  4  lval =   4  1/r^n n =   5  StPot(RMax) = -0.13868901E-20 Asymp Moment =   0.15593887E-15 (e Angs^(n-1))
 i =  5  lval =   4  1/r^n n =   5  StPot(RMax) =  0.36070458E-20 Asymp Moment =  -0.40556828E-15 (e Angs^(n-1))
 i =  6  lval =   4  1/r^n n =   5  StPot(RMax) =  0.44248900E-05 Asymp Moment =  -0.49752489E+00 (e Angs^(n-1))
For potential     2
 i =  1  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.97652392E-16
 i =  2  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.97652390E-16
 i =  3  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.97652385E-16
 i =  4  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.97652377E-16
For potential     3
Number of asymptotic regions =      62
Final point in integration =   0.18302861E+03 Angstroms
Time Now =         0.9934  Delta time =         0.4966 End SolveHomo
      Final T matrix
     ROW  1
  (-0.41623324E+00, 0.74261047E+00) (-0.64825357E-01, 0.11697951E+00)
  (-0.32366722E-03, 0.18430578E-02)
     ROW  2
  (-0.64825357E-01, 0.11697951E+00) (-0.14872145E-01, 0.18470124E-01)
  (-0.45987684E-02, 0.33810267E-03)
     ROW  3
  (-0.32366729E-03, 0.18430589E-02) (-0.45987685E-02, 0.33810257E-03)
  (-0.58278399E-02, 0.62304764E-04)
 eigenphases
 -0.1060046E+01 -0.9774069E-02 -0.7135926E-03
 eigenphase sum-0.107053E+01  scattering length=   3.89579
 eps+pi 0.207106E+01  eps+2*pi 0.521265E+01

MaxIter =   8 c.s. =     12.14718505 rmsk=     0.00000004  Abs eps    0.10000000E-05  Rel eps    0.95328063E-05
Time Now =         4.6168  Delta time =         3.6234 End ScatStab

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.40000000E+01 eV (  0.14699730E+00 AU)
Time Now =         4.6226  Delta time =         0.0058 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = SG    1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     3
Number of asymptotic solutions on the left (NAsymL) =     3
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     3
Maximum in the asymptotic region (lpasym) =   11
Number of partial waves in the asymptotic region (npasym) =    7
Number of orthogonality constraints (NOrthUse) =    0
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =   78
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   14
Higest l included in the K matrix (lna) =    4
Highest l used at large r (lpasym) =   11
Higest l used in the asymptotic potential (lpzb) =   22
Maximum L used in the homogeneous solution (LMaxHomo) =   11
Number of partial waves in the homogeneous solution (npHomo) =    7
Time Now =         4.6265  Delta time =         0.0039 Energy independent setup

Compute solution for E =    4.0000000000 eV
Found fege potential
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.44408921E-15 Asymp Coef   =  -0.10418507E-09 (eV Angs^(n))
 i =  2  lval =   2  1/r^n n =   3  StPot(RMax) =  0.33692038E-18 Asymp Moment =  -0.22665995E-15 (e Angs^(n-1))
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) =  0.24254356E-03 Asymp Moment =  -0.16316885E+00 (e Angs^(n-1))
 i =  4  lval =   4  1/r^n n =   5  StPot(RMax) = -0.13868901E-20 Asymp Moment =   0.15593887E-15 (e Angs^(n-1))
 i =  5  lval =   4  1/r^n n =   5  StPot(RMax) =  0.36070458E-20 Asymp Moment =  -0.40556828E-15 (e Angs^(n-1))
 i =  6  lval =   4  1/r^n n =   5  StPot(RMax) =  0.44248900E-05 Asymp Moment =  -0.49752489E+00 (e Angs^(n-1))
For potential     2
 i =  1  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.10187923E-15
 i =  2  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.10187923E-15
 i =  3  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.10187923E-15
 i =  4  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.10187922E-15
For potential     3
Number of asymptotic regions =      64
Final point in integration =   0.16629195E+03 Angstroms
Time Now =         5.2562  Delta time =         0.6297 End SolveHomo
      Final T matrix
     ROW  1
  (-0.32852690E+00, 0.83028518E+00) (-0.66917980E-01, 0.16879800E+00)
  (-0.34605965E-03, 0.32973100E-02)
     ROW  2
  (-0.66917981E-01, 0.16879800E+00) (-0.12890390E-01, 0.34340326E-01)
  (-0.48614894E-02, 0.69912417E-03)
     ROW  3
  (-0.34605965E-03, 0.32973101E-02) (-0.48614894E-02, 0.69912417E-03)
  (-0.66970818E-02, 0.84833984E-04)
 eigenphases
 -0.1193998E+01 -0.8969816E-02  0.2988075E-02
 eigenphase sum-0.119998E+01  scattering length=   4.74352
 eps+pi 0.194161E+01  eps+2*pi 0.508321E+01

MaxIter =   8 c.s. =     10.35001488 rmsk=     0.00000000  Abs eps    0.10000000E-05  Rel eps    0.77313614E-06
Time Now =         9.0690  Delta time =         3.8128 End ScatStab

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.50000000E+01 eV (  0.18374663E+00 AU)
Time Now =         9.0733  Delta time =         0.0043 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = SG    1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     3
Number of asymptotic solutions on the left (NAsymL) =     3
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     3
Maximum in the asymptotic region (lpasym) =   11
Number of partial waves in the asymptotic region (npasym) =    7
Number of orthogonality constraints (NOrthUse) =    0
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =   78
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   14
Higest l included in the K matrix (lna) =    4
Highest l used at large r (lpasym) =   11
Higest l used in the asymptotic potential (lpzb) =   22
Maximum L used in the homogeneous solution (LMaxHomo) =   11
Number of partial waves in the homogeneous solution (npHomo) =    7
Time Now =         9.0770  Delta time =         0.0038 Energy independent setup

Compute solution for E =    5.0000000000 eV
Found fege potential
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.44408921E-15 Asymp Coef   =  -0.10418507E-09 (eV Angs^(n))
 i =  2  lval =   2  1/r^n n =   3  StPot(RMax) =  0.33692038E-18 Asymp Moment =  -0.22665995E-15 (e Angs^(n-1))
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) =  0.24254356E-03 Asymp Moment =  -0.16316885E+00 (e Angs^(n-1))
 i =  4  lval =   4  1/r^n n =   5  StPot(RMax) = -0.13868901E-20 Asymp Moment =   0.15593887E-15 (e Angs^(n-1))
 i =  5  lval =   4  1/r^n n =   5  StPot(RMax) =  0.36070458E-20 Asymp Moment =  -0.40556828E-15 (e Angs^(n-1))
 i =  6  lval =   4  1/r^n n =   5  StPot(RMax) =  0.44248900E-05 Asymp Moment =  -0.49752489E+00 (e Angs^(n-1))
For potential     2
 i =  1  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.99108749E-16
 i =  2  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.99108746E-16
 i =  3  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.99108739E-16
 i =  4  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.99108730E-16
For potential     3
Number of asymptotic regions =      66
Final point in integration =   0.15437128E+03 Angstroms
Time Now =         9.5798  Delta time =         0.5027 End SolveHomo
      Final T matrix
     ROW  1
  (-0.23998865E+00, 0.87528344E+00) (-0.61140773E-01, 0.21863956E+00)
  (-0.27260470E-03, 0.51245799E-02)
     ROW  2
  (-0.61140773E-01, 0.21863956E+00) (-0.10399307E-01, 0.54661443E-01)
  (-0.47224183E-02, 0.12917706E-02)
     ROW  3
  (-0.27260470E-03, 0.51245799E-02) (-0.47224183E-02, 0.12917706E-02)
  (-0.73440765E-02, 0.11043545E-03)
 eigenphases
 -0.1302897E+01 -0.8825797E-02  0.6356933E-02
 eigenphase sum-0.130537E+01  scattering length=   6.06813
 eps+pi 0.183623E+01  eps+2*pi 0.497782E+01

MaxIter =   8 c.s. =      8.90571183 rmsk=     0.00000000  Abs eps    0.10000000E-05  Rel eps    0.25197651E-06
Time Now =        13.3918  Delta time =         3.8120 End ScatStab

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.60000000E+01 eV (  0.22049596E+00 AU)
Time Now =        13.3954  Delta time =         0.0036 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = SG    1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     3
Number of asymptotic solutions on the left (NAsymL) =     3
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     3
Maximum in the asymptotic region (lpasym) =   11
Number of partial waves in the asymptotic region (npasym) =    7
Number of orthogonality constraints (NOrthUse) =    0
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =   78
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   14
Higest l included in the K matrix (lna) =    4
Highest l used at large r (lpasym) =   11
Higest l used in the asymptotic potential (lpzb) =   22
Maximum L used in the homogeneous solution (LMaxHomo) =   11
Number of partial waves in the homogeneous solution (npHomo) =    7
Time Now =        13.3991  Delta time =         0.0037 Energy independent setup

Compute solution for E =    6.0000000000 eV
Found fege potential
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.44408921E-15 Asymp Coef   =  -0.10418507E-09 (eV Angs^(n))
 i =  2  lval =   2  1/r^n n =   3  StPot(RMax) =  0.33692038E-18 Asymp Moment =  -0.22665995E-15 (e Angs^(n-1))
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) =  0.24254356E-03 Asymp Moment =  -0.16316885E+00 (e Angs^(n-1))
 i =  4  lval =   4  1/r^n n =   5  StPot(RMax) = -0.13868901E-20 Asymp Moment =   0.15593887E-15 (e Angs^(n-1))
 i =  5  lval =   4  1/r^n n =   5  StPot(RMax) =  0.36070458E-20 Asymp Moment =  -0.40556828E-15 (e Angs^(n-1))
 i =  6  lval =   4  1/r^n n =   5  StPot(RMax) =  0.44248900E-05 Asymp Moment =  -0.49752489E+00 (e Angs^(n-1))
For potential     2
 i =  1  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.61831508E-16
 i =  2  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.61831504E-16
 i =  3  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.61831497E-16
 i =  4  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.61831487E-16
For potential     3
Number of asymptotic regions =      68
Final point in integration =   0.14526850E+03 Angstroms
Time Now =        13.9026  Delta time =         0.5034 End SolveHomo
      Final T matrix
     ROW  1
  (-0.15871978E+00, 0.89061842E+00) (-0.48901351E-01, 0.26416151E+00)
  (-0.92345256E-04, 0.72539880E-02)
     ROW  2
  (-0.48901351E-01, 0.26416151E+00) (-0.82492627E-02, 0.78411665E-01)
  (-0.42332511E-02, 0.21581251E-02)
     ROW  3
  (-0.92345260E-04, 0.72539880E-02) (-0.42332511E-02, 0.21581251E-02)
  (-0.77484322E-02, 0.14277994E-03)
 eigenphases
 -0.1393903E+01 -0.8818272E-02  0.7326281E-02
 eigenphase sum-0.139540E+01  scattering length=   8.49702
 eps+pi 0.174620E+01  eps+2*pi 0.488779E+01

MaxIter =   8 c.s. =      7.73355856 rmsk=     0.00000000  Abs eps    0.10000000E-05  Rel eps    0.16287475E-06
Time Now =        17.7116  Delta time =         3.8091 End ScatStab
+ Data Record ScatContSym - 'SU'

+ Command Scat
+

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.30000000E+01 eV (  0.11024798E+00 AU)
Time Now =        17.7151  Delta time =         0.0034 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = SU    1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     2
Maximum in the asymptotic region (lpasym) =   11
Number of partial waves in the asymptotic region (npasym) =    7
Number of orthogonality constraints (NOrthUse) =    0
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =   78
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   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) =   11
Higest l used in the asymptotic potential (lpzb) =   22
Maximum L used in the homogeneous solution (LMaxHomo) =   11
Number of partial waves in the homogeneous solution (npHomo) =    7
Time Now =        17.7187  Delta time =         0.0037 Energy independent setup

Compute solution for E =    3.0000000000 eV
Found fege potential
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.44408921E-15 Asymp Coef   =  -0.10418507E-09 (eV Angs^(n))
 i =  2  lval =   2  1/r^n n =   3  StPot(RMax) =  0.33692038E-18 Asymp Moment =  -0.22665995E-15 (e Angs^(n-1))
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) =  0.24254356E-03 Asymp Moment =  -0.16316885E+00 (e Angs^(n-1))
 i =  4  lval =   4  1/r^n n =   5  StPot(RMax) = -0.13868901E-20 Asymp Moment =   0.15593887E-15 (e Angs^(n-1))
 i =  5  lval =   4  1/r^n n =   5  StPot(RMax) =  0.36070458E-20 Asymp Moment =  -0.40556828E-15 (e Angs^(n-1))
 i =  6  lval =   4  1/r^n n =   5  StPot(RMax) =  0.44248900E-05 Asymp Moment =  -0.49752489E+00 (e Angs^(n-1))
For potential     2
 i =  1  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.97652392E-16
 i =  2  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.97652390E-16
 i =  3  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.97652385E-16
 i =  4  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.97652377E-16
For potential     3
Number of asymptotic regions =      62
Final point in integration =   0.18302861E+03 Angstroms
Time Now =        18.2171  Delta time =         0.4984 End SolveHomo
      Final T matrix
     ROW  1
  (-0.33364455E+00, 0.12787905E+00) (-0.13401181E-01, 0.52633025E-02)
     ROW  2
  (-0.13401181E-01, 0.52633024E-02) (-0.87437347E-02, 0.29214088E-03)
 eigenphases
 -0.3660230E+00 -0.8192416E-02
 eigenphase sum-0.374215E+00  scattering length=   0.83634
 eps+pi 0.276738E+01  eps+2*pi 0.590897E+01

MaxIter =   7 c.s. =      2.04537854 rmsk=     0.00000000  Abs eps    0.10000000E-05  Rel eps    0.39042976E-06
Time Now =        20.4568  Delta time =         2.2397 End ScatStab

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.40000000E+01 eV (  0.14699730E+00 AU)
Time Now =        20.4603  Delta time =         0.0035 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = SU    1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     2
Maximum in the asymptotic region (lpasym) =   11
Number of partial waves in the asymptotic region (npasym) =    7
Number of orthogonality constraints (NOrthUse) =    0
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =   78
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   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) =   11
Higest l used in the asymptotic potential (lpzb) =   22
Maximum L used in the homogeneous solution (LMaxHomo) =   11
Number of partial waves in the homogeneous solution (npHomo) =    7
Time Now =        20.4641  Delta time =         0.0037 Energy independent setup

Compute solution for E =    4.0000000000 eV
Found fege potential
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.44408921E-15 Asymp Coef   =  -0.10418507E-09 (eV Angs^(n))
 i =  2  lval =   2  1/r^n n =   3  StPot(RMax) =  0.33692038E-18 Asymp Moment =  -0.22665995E-15 (e Angs^(n-1))
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) =  0.24254356E-03 Asymp Moment =  -0.16316885E+00 (e Angs^(n-1))
 i =  4  lval =   4  1/r^n n =   5  StPot(RMax) = -0.13868901E-20 Asymp Moment =   0.15593887E-15 (e Angs^(n-1))
 i =  5  lval =   4  1/r^n n =   5  StPot(RMax) =  0.36070458E-20 Asymp Moment =  -0.40556828E-15 (e Angs^(n-1))
 i =  6  lval =   4  1/r^n n =   5  StPot(RMax) =  0.44248900E-05 Asymp Moment =  -0.49752489E+00 (e Angs^(n-1))
For potential     2
 i =  1  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.10187923E-15
 i =  2  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.10187923E-15
 i =  3  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.10187923E-15
 i =  4  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.10187922E-15
For potential     3
Number of asymptotic regions =      64
Final point in integration =   0.16629195E+03 Angstroms
Time Now =        20.9632  Delta time =         0.4991 End SolveHomo
      Final T matrix
     ROW  1
  (-0.40534744E+00, 0.20786429E+00) (-0.16585991E-01, 0.86627306E-02)
     ROW  2
  (-0.16585991E-01, 0.86627306E-02) (-0.81259769E-02, 0.42745908E-03)
 eigenphases
 -0.4738519E+00 -0.7435070E-02
 eigenphase sum-0.481287E+00  scattering length=   0.96318
 eps+pi 0.266031E+01  eps+2*pi 0.580190E+01

MaxIter =   7 c.s. =      2.49299597 rmsk=     0.00000000  Abs eps    0.10000000E-05  Rel eps    0.45034151E-06
Time Now =        23.2032  Delta time =         2.2400 End ScatStab

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.50000000E+01 eV (  0.18374663E+00 AU)
Time Now =        23.2066  Delta time =         0.0035 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = SU    1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     2
Maximum in the asymptotic region (lpasym) =   11
Number of partial waves in the asymptotic region (npasym) =    7
Number of orthogonality constraints (NOrthUse) =    0
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =   78
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   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) =   11
Higest l used in the asymptotic potential (lpzb) =   22
Maximum L used in the homogeneous solution (LMaxHomo) =   11
Number of partial waves in the homogeneous solution (npHomo) =    7
Time Now =        23.2103  Delta time =         0.0037 Energy independent setup

Compute solution for E =    5.0000000000 eV
Found fege potential
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.44408921E-15 Asymp Coef   =  -0.10418507E-09 (eV Angs^(n))
 i =  2  lval =   2  1/r^n n =   3  StPot(RMax) =  0.33692038E-18 Asymp Moment =  -0.22665995E-15 (e Angs^(n-1))
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) =  0.24254356E-03 Asymp Moment =  -0.16316885E+00 (e Angs^(n-1))
 i =  4  lval =   4  1/r^n n =   5  StPot(RMax) = -0.13868901E-20 Asymp Moment =   0.15593887E-15 (e Angs^(n-1))
 i =  5  lval =   4  1/r^n n =   5  StPot(RMax) =  0.36070458E-20 Asymp Moment =  -0.40556828E-15 (e Angs^(n-1))
 i =  6  lval =   4  1/r^n n =   5  StPot(RMax) =  0.44248900E-05 Asymp Moment =  -0.49752489E+00 (e Angs^(n-1))
For potential     2
 i =  1  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.99108749E-16
 i =  2  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.99108746E-16
 i =  3  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.99108739E-16
 i =  4  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.99108730E-16
For potential     3
Number of asymptotic regions =      66
Final point in integration =   0.15437128E+03 Angstroms
Time Now =        23.7129  Delta time =         0.5026 End SolveHomo
      Final T matrix
     ROW  1
  (-0.45503159E+00, 0.29407826E+00) (-0.19496837E-01, 0.12738855E-01)
     ROW  2
  (-0.19496837E-01, 0.12738855E-01) (-0.57824958E-02, 0.58973135E-03)
 eigenphases
 -0.5737655E+00 -0.4938159E-02
 eigenphase sum-0.578704E+00  scattering length=   1.07770
 eps+pi 0.256289E+01  eps+2*pi 0.570448E+01

MaxIter =   7 c.s. =      2.82147122 rmsk=     0.00000000  Abs eps    0.10000000E-05  Rel eps    0.14465470E-05
Time Now =        25.9522  Delta time =         2.2393 End ScatStab

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.60000000E+01 eV (  0.22049596E+00 AU)
Time Now =        25.9556  Delta time =         0.0034 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = SU    1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     2
Maximum in the asymptotic region (lpasym) =   11
Number of partial waves in the asymptotic region (npasym) =    7
Number of orthogonality constraints (NOrthUse) =    0
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =   78
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   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) =   11
Higest l used in the asymptotic potential (lpzb) =   22
Maximum L used in the homogeneous solution (LMaxHomo) =   11
Number of partial waves in the homogeneous solution (npHomo) =    7
Time Now =        25.9593  Delta time =         0.0037 Energy independent setup

Compute solution for E =    6.0000000000 eV
Found fege potential
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.44408921E-15 Asymp Coef   =  -0.10418507E-09 (eV Angs^(n))
 i =  2  lval =   2  1/r^n n =   3  StPot(RMax) =  0.33692038E-18 Asymp Moment =  -0.22665995E-15 (e Angs^(n-1))
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) =  0.24254356E-03 Asymp Moment =  -0.16316885E+00 (e Angs^(n-1))
 i =  4  lval =   4  1/r^n n =   5  StPot(RMax) = -0.13868901E-20 Asymp Moment =   0.15593887E-15 (e Angs^(n-1))
 i =  5  lval =   4  1/r^n n =   5  StPot(RMax) =  0.36070458E-20 Asymp Moment =  -0.40556828E-15 (e Angs^(n-1))
 i =  6  lval =   4  1/r^n n =   5  StPot(RMax) =  0.44248900E-05 Asymp Moment =  -0.49752489E+00 (e Angs^(n-1))
For potential     2
 i =  1  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.61831508E-16
 i =  2  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.61831504E-16
 i =  3  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.61831497E-16
 i =  4  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.61831487E-16
For potential     3
Number of asymptotic regions =      68
Final point in integration =   0.14526850E+03 Angstroms
Time Now =        26.4614  Delta time =         0.5021 End SolveHomo
      Final T matrix
     ROW  1
  (-0.48493969E+00, 0.38149788E+00) (-0.22089505E-01, 0.17396567E-01)
     ROW  2
  (-0.22089505E-01, 0.17396567E-01) (-0.14825495E-02, 0.80872196E-03)
 eigenphases
 -0.6665740E+00 -0.4753769E-03
 eigenphase sum-0.667049E+00  scattering length=   1.18581
 eps+pi 0.247454E+01  eps+2*pi 0.561614E+01

MaxIter =   7 c.s. =      3.05053324 rmsk=     0.00000000  Abs eps    0.10000000E-05  Rel eps    0.26114993E-06
Time Now =        28.7002  Delta time =         2.2388 End ScatStab
+ Data Record ScatContSym - 'PG'

+ Command Scat
+

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.30000000E+01 eV (  0.11024798E+00 AU)
Time Now =        28.7037  Delta time =         0.0035 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = PG    1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
Number of partial waves (np) =     8
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     2
Maximum in the asymptotic region (lpasym) =   11
Number of partial waves in the asymptotic region (npasym) =    6
Number of orthogonality constraints (NOrthUse) =    0
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =   78
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   14
Higest l included in the K matrix (lna) =    4
Highest l used at large r (lpasym) =   11
Higest l used in the asymptotic potential (lpzb) =   22
Maximum L used in the homogeneous solution (LMaxHomo) =   11
Number of partial waves in the homogeneous solution (npHomo) =    6
Time Now =        28.7075  Delta time =         0.0038 Energy independent setup

Compute solution for E =    3.0000000000 eV
Found fege potential
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.44408921E-15 Asymp Coef   =  -0.10418507E-09 (eV Angs^(n))
 i =  2  lval =   2  1/r^n n =   3  StPot(RMax) =  0.33692038E-18 Asymp Moment =  -0.22665995E-15 (e Angs^(n-1))
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) =  0.24254356E-03 Asymp Moment =  -0.16316885E+00 (e Angs^(n-1))
 i =  4  lval =   4  1/r^n n =   5  StPot(RMax) = -0.13868901E-20 Asymp Moment =   0.15593887E-15 (e Angs^(n-1))
 i =  5  lval =   4  1/r^n n =   5  StPot(RMax) =  0.36070458E-20 Asymp Moment =  -0.40556828E-15 (e Angs^(n-1))
 i =  6  lval =   4  1/r^n n =   5  StPot(RMax) =  0.44248900E-05 Asymp Moment =  -0.49752489E+00 (e Angs^(n-1))
For potential     2
 i =  1  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.97652392E-16
 i =  2  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.97652390E-16
 i =  3  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.97652385E-16
 i =  4  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.97652377E-16
For potential     3
Number of asymptotic regions =      62
Final point in integration =   0.18302861E+03 Angstroms
Time Now =        29.1310  Delta time =         0.4235 End SolveHomo
      Final T matrix
     ROW  1
  ( 0.31729448E+00, 0.11357547E+00) ( 0.51047754E-03, 0.17997466E-03)
     ROW  2
  ( 0.51047754E-03, 0.17997466E-03) (-0.48033553E-02, 0.26639181E-04)
 eigenphases
 -0.4804270E-02  0.3437393E+00
 eigenphase sum 0.338935E+00  scattering length=  -0.75077
 eps+pi 0.348053E+01  eps+2*pi 0.662212E+01

MaxIter =   7 c.s. =      1.81294807 rmsk=     0.00000000  Abs eps    0.10000000E-05  Rel eps    0.17935457E-08
Time Now =        31.0985  Delta time =         1.9675 End ScatStab

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.40000000E+01 eV (  0.14699730E+00 AU)
Time Now =        31.1019  Delta time =         0.0034 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = PG    1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
Number of partial waves (np) =     8
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     2
Maximum in the asymptotic region (lpasym) =   11
Number of partial waves in the asymptotic region (npasym) =    6
Number of orthogonality constraints (NOrthUse) =    0
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =   78
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   14
Higest l included in the K matrix (lna) =    4
Highest l used at large r (lpasym) =   11
Higest l used in the asymptotic potential (lpzb) =   22
Maximum L used in the homogeneous solution (LMaxHomo) =   11
Number of partial waves in the homogeneous solution (npHomo) =    6
Time Now =        31.1056  Delta time =         0.0037 Energy independent setup

Compute solution for E =    4.0000000000 eV
Found fege potential
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.44408921E-15 Asymp Coef   =  -0.10418507E-09 (eV Angs^(n))
 i =  2  lval =   2  1/r^n n =   3  StPot(RMax) =  0.33692038E-18 Asymp Moment =  -0.22665995E-15 (e Angs^(n-1))
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) =  0.24254356E-03 Asymp Moment =  -0.16316885E+00 (e Angs^(n-1))
 i =  4  lval =   4  1/r^n n =   5  StPot(RMax) = -0.13868901E-20 Asymp Moment =   0.15593887E-15 (e Angs^(n-1))
 i =  5  lval =   4  1/r^n n =   5  StPot(RMax) =  0.36070458E-20 Asymp Moment =  -0.40556828E-15 (e Angs^(n-1))
 i =  6  lval =   4  1/r^n n =   5  StPot(RMax) =  0.44248900E-05 Asymp Moment =  -0.49752489E+00 (e Angs^(n-1))
For potential     2
 i =  1  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.10187923E-15
 i =  2  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.10187923E-15
 i =  3  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.10187923E-15
 i =  4  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.10187922E-15
For potential     3
Number of asymptotic regions =      64
Final point in integration =   0.16629195E+03 Angstroms
Time Now =        31.5332  Delta time =         0.4276 End SolveHomo
      Final T matrix
     ROW  1
  ( 0.76220821E-01, 0.99387529E+00) ( 0.13638826E-02, 0.16604444E-01)
     ROW  2
  ( 0.13638826E-02, 0.16604444E-01) (-0.53773511E-02, 0.31100159E-03)
 eigenphases
 -0.5400294E-02  0.1494254E+01
 eigenphase sum 0.148885E+01  scattering length= -22.45678
 eps+pi 0.463045E+01  eps+2*pi 0.777204E+01

MaxIter =   7 c.s. =     11.89977082 rmsk=     0.00000000  Abs eps    0.10000000E-05  Rel eps    0.14278343E-07
Time Now =        33.6983  Delta time =         2.1650 End ScatStab

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.50000000E+01 eV (  0.18374663E+00 AU)
Time Now =        33.7017  Delta time =         0.0035 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = PG    1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
Number of partial waves (np) =     8
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     2
Maximum in the asymptotic region (lpasym) =   11
Number of partial waves in the asymptotic region (npasym) =    6
Number of orthogonality constraints (NOrthUse) =    0
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =   78
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   14
Higest l included in the K matrix (lna) =    4
Highest l used at large r (lpasym) =   11
Higest l used in the asymptotic potential (lpzb) =   22
Maximum L used in the homogeneous solution (LMaxHomo) =   11
Number of partial waves in the homogeneous solution (npHomo) =    6
Time Now =        33.7055  Delta time =         0.0038 Energy independent setup

Compute solution for E =    5.0000000000 eV
Found fege potential
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.44408921E-15 Asymp Coef   =  -0.10418507E-09 (eV Angs^(n))
 i =  2  lval =   2  1/r^n n =   3  StPot(RMax) =  0.33692038E-18 Asymp Moment =  -0.22665995E-15 (e Angs^(n-1))
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) =  0.24254356E-03 Asymp Moment =  -0.16316885E+00 (e Angs^(n-1))
 i =  4  lval =   4  1/r^n n =   5  StPot(RMax) = -0.13868901E-20 Asymp Moment =   0.15593887E-15 (e Angs^(n-1))
 i =  5  lval =   4  1/r^n n =   5  StPot(RMax) =  0.36070458E-20 Asymp Moment =  -0.40556828E-15 (e Angs^(n-1))
 i =  6  lval =   4  1/r^n n =   5  StPot(RMax) =  0.44248900E-05 Asymp Moment =  -0.49752489E+00 (e Angs^(n-1))
For potential     2
 i =  1  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.99108749E-16
 i =  2  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.99108746E-16
 i =  3  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.99108739E-16
 i =  4  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.99108730E-16
For potential     3
Number of asymptotic regions =      66
Final point in integration =   0.15437128E+03 Angstroms
Time Now =        34.1340  Delta time =         0.4285 End SolveHomo
      Final T matrix
     ROW  1
  (-0.49244301E+00, 0.58445461E+00) (-0.12262517E-01, 0.14727758E-01)
     ROW  2
  (-0.12262517E-01, 0.14727758E-01) (-0.61365013E-02, 0.41070075E-03)
 eigenphases
 -0.8706362E+00 -0.5827688E-02
 eigenphase sum-0.876464E+00  scattering length=   1.98114
 eps+pi 0.226513E+01  eps+2*pi 0.540672E+01

MaxIter =   7 c.s. =      5.60034051 rmsk=     0.00000000  Abs eps    0.10000000E-05  Rel eps    0.10621759E-06
Time Now =        36.1039  Delta time =         1.9699 End ScatStab

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.60000000E+01 eV (  0.22049596E+00 AU)
Time Now =        36.1072  Delta time =         0.0034 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = PG    1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
Number of partial waves (np) =     8
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     2
Maximum in the asymptotic region (lpasym) =   11
Number of partial waves in the asymptotic region (npasym) =    6
Number of orthogonality constraints (NOrthUse) =    0
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =   78
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   14
Higest l included in the K matrix (lna) =    4
Highest l used at large r (lpasym) =   11
Higest l used in the asymptotic potential (lpzb) =   22
Maximum L used in the homogeneous solution (LMaxHomo) =   11
Number of partial waves in the homogeneous solution (npHomo) =    6
Time Now =        36.1109  Delta time =         0.0037 Energy independent setup

Compute solution for E =    6.0000000000 eV
Found fege potential
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.44408921E-15 Asymp Coef   =  -0.10418507E-09 (eV Angs^(n))
 i =  2  lval =   2  1/r^n n =   3  StPot(RMax) =  0.33692038E-18 Asymp Moment =  -0.22665995E-15 (e Angs^(n-1))
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) =  0.24254356E-03 Asymp Moment =  -0.16316885E+00 (e Angs^(n-1))
 i =  4  lval =   4  1/r^n n =   5  StPot(RMax) = -0.13868901E-20 Asymp Moment =   0.15593887E-15 (e Angs^(n-1))
 i =  5  lval =   4  1/r^n n =   5  StPot(RMax) =  0.36070458E-20 Asymp Moment =  -0.40556828E-15 (e Angs^(n-1))
 i =  6  lval =   4  1/r^n n =   5  StPot(RMax) =  0.44248900E-05 Asymp Moment =  -0.49752489E+00 (e Angs^(n-1))
For potential     2
 i =  1  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.61831508E-16
 i =  2  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.61831504E-16
 i =  3  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.61831497E-16
 i =  4  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.61831487E-16
For potential     3
Number of asymptotic regions =      68
Final point in integration =   0.14526850E+03 Angstroms
Time Now =        36.5381  Delta time =         0.4271 End SolveHomo
      Final T matrix
     ROW  1
  (-0.49119590E+00, 0.40867822E+00) (-0.15043198E-01, 0.12671958E-01)
     ROW  2
  (-0.15043198E-01, 0.12671958E-01) (-0.65284038E-02, 0.43646138E-03)
 eigenphases
 -0.6939605E+00 -0.6062170E-02
 eigenphase sum-0.700023E+00  scattering length=   1.26843
 eps+pi 0.244157E+01  eps+2*pi 0.558316E+01

MaxIter =   6 c.s. =      3.26452001 rmsk=     0.00000000  Abs eps    0.10000000E-05  Rel eps    0.77558321E-08
Time Now =        38.3176  Delta time =         1.7796 End ScatStab
+ Data Record ScatContSym - 'PU'

+ Command Scat
+

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.30000000E+01 eV (  0.11024798E+00 AU)
Time Now =        38.3211  Delta time =         0.0035 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = PU    1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
Number of partial waves (np) =    11
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     2
Maximum in the asymptotic region (lpasym) =   11
Number of partial waves in the asymptotic region (npasym) =    9
Number of orthogonality constraints (NOrthUse) =    0
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =   78
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   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) =   11
Higest l used in the asymptotic potential (lpzb) =   22
Maximum L used in the homogeneous solution (LMaxHomo) =   11
Number of partial waves in the homogeneous solution (npHomo) =    9
Time Now =        38.3248  Delta time =         0.0037 Energy independent setup

Compute solution for E =    3.0000000000 eV
Found fege potential
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.44408921E-15 Asymp Coef   =  -0.10418507E-09 (eV Angs^(n))
 i =  2  lval =   2  1/r^n n =   3  StPot(RMax) =  0.33692038E-18 Asymp Moment =  -0.22665995E-15 (e Angs^(n-1))
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) =  0.24254356E-03 Asymp Moment =  -0.16316885E+00 (e Angs^(n-1))
 i =  4  lval =   4  1/r^n n =   5  StPot(RMax) = -0.13868901E-20 Asymp Moment =   0.15593887E-15 (e Angs^(n-1))
 i =  5  lval =   4  1/r^n n =   5  StPot(RMax) =  0.36070458E-20 Asymp Moment =  -0.40556828E-15 (e Angs^(n-1))
 i =  6  lval =   4  1/r^n n =   5  StPot(RMax) =  0.44248900E-05 Asymp Moment =  -0.49752489E+00 (e Angs^(n-1))
For potential     2
 i =  1  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.97652392E-16
 i =  2  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.97652390E-16
 i =  3  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.97652385E-16
 i =  4  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.97652377E-16
For potential     3
Number of asymptotic regions =      62
Final point in integration =   0.18302861E+03 Angstroms
Time Now =        38.9809  Delta time =         0.6560 End SolveHomo
      Final T matrix
     ROW  1
  (-0.18369890E+00, 0.35041424E-01) (-0.81050707E-02, 0.15927136E-02)
     ROW  2
  (-0.81050707E-02, 0.15927136E-02) (-0.58798215E-02, 0.10995361E-03)
 eigenphases
 -0.1885013E+00 -0.5511343E-02
 eigenphase sum-0.194013E+00  scattering length=   0.41843
 eps+pi 0.294758E+01  eps+2*pi 0.608917E+01

MaxIter =   7 c.s. =      0.56087431 rmsk=     0.00000000  Abs eps    0.10000000E-05  Rel eps    0.13122553E-07
Time Now =        41.0498  Delta time =         2.0690 End ScatStab

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.40000000E+01 eV (  0.14699730E+00 AU)
Time Now =        41.0531  Delta time =         0.0033 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = PU    1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
Number of partial waves (np) =    11
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     2
Maximum in the asymptotic region (lpasym) =   11
Number of partial waves in the asymptotic region (npasym) =    9
Number of orthogonality constraints (NOrthUse) =    0
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =   78
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   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) =   11
Higest l used in the asymptotic potential (lpzb) =   22
Maximum L used in the homogeneous solution (LMaxHomo) =   11
Number of partial waves in the homogeneous solution (npHomo) =    9
Time Now =        41.0568  Delta time =         0.0037 Energy independent setup

Compute solution for E =    4.0000000000 eV
Found fege potential
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.44408921E-15 Asymp Coef   =  -0.10418507E-09 (eV Angs^(n))
 i =  2  lval =   2  1/r^n n =   3  StPot(RMax) =  0.33692038E-18 Asymp Moment =  -0.22665995E-15 (e Angs^(n-1))
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) =  0.24254356E-03 Asymp Moment =  -0.16316885E+00 (e Angs^(n-1))
 i =  4  lval =   4  1/r^n n =   5  StPot(RMax) = -0.13868901E-20 Asymp Moment =   0.15593887E-15 (e Angs^(n-1))
 i =  5  lval =   4  1/r^n n =   5  StPot(RMax) =  0.36070458E-20 Asymp Moment =  -0.40556828E-15 (e Angs^(n-1))
 i =  6  lval =   4  1/r^n n =   5  StPot(RMax) =  0.44248900E-05 Asymp Moment =  -0.49752489E+00 (e Angs^(n-1))
For potential     2
 i =  1  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.10187923E-15
 i =  2  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.10187923E-15
 i =  3  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.10187923E-15
 i =  4  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.10187922E-15
For potential     3
Number of asymptotic regions =      64
Final point in integration =   0.16629195E+03 Angstroms
Time Now =        41.7163  Delta time =         0.6595 End SolveHomo
      Final T matrix
     ROW  1
  (-0.24773624E+00, 0.65819562E-01) (-0.10310399E-01, 0.27901119E-02)
     ROW  2
  (-0.10310399E-01, 0.27901119E-02) (-0.49938695E-02, 0.14847063E-03)
 eigenphases
 -0.2596928E+00 -0.4556875E-02
 eigenphase sum-0.264250E+00  scattering length=   0.49902
 eps+pi 0.287734E+01  eps+2*pi 0.601894E+01

MaxIter =   7 c.s. =      0.78948554 rmsk=     0.00000000  Abs eps    0.10000000E-05  Rel eps    0.81923734E-08
Time Now =        43.7856  Delta time =         2.0694 End ScatStab

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.50000000E+01 eV (  0.18374663E+00 AU)
Time Now =        43.7889  Delta time =         0.0033 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = PU    1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
Number of partial waves (np) =    11
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     2
Maximum in the asymptotic region (lpasym) =   11
Number of partial waves in the asymptotic region (npasym) =    9
Number of orthogonality constraints (NOrthUse) =    0
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =   78
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   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) =   11
Higest l used in the asymptotic potential (lpzb) =   22
Maximum L used in the homogeneous solution (LMaxHomo) =   11
Number of partial waves in the homogeneous solution (npHomo) =    9
Time Now =        43.7926  Delta time =         0.0037 Energy independent setup

Compute solution for E =    5.0000000000 eV
Found fege potential
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.44408921E-15 Asymp Coef   =  -0.10418507E-09 (eV Angs^(n))
 i =  2  lval =   2  1/r^n n =   3  StPot(RMax) =  0.33692038E-18 Asymp Moment =  -0.22665995E-15 (e Angs^(n-1))
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) =  0.24254356E-03 Asymp Moment =  -0.16316885E+00 (e Angs^(n-1))
 i =  4  lval =   4  1/r^n n =   5  StPot(RMax) = -0.13868901E-20 Asymp Moment =   0.15593887E-15 (e Angs^(n-1))
 i =  5  lval =   4  1/r^n n =   5  StPot(RMax) =  0.36070458E-20 Asymp Moment =  -0.40556828E-15 (e Angs^(n-1))
 i =  6  lval =   4  1/r^n n =   5  StPot(RMax) =  0.44248900E-05 Asymp Moment =  -0.49752489E+00 (e Angs^(n-1))
For potential     2
 i =  1  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.99108749E-16
 i =  2  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.99108746E-16
 i =  3  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.99108739E-16
 i =  4  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.99108730E-16
For potential     3
Number of asymptotic regions =      66
Final point in integration =   0.15437128E+03 Angstroms
Time Now =        44.4549  Delta time =         0.6623 End SolveHomo
      Final T matrix
     ROW  1
  (-0.30286601E+00, 0.10239561E+00) (-0.12801818E-01, 0.43606067E-02)
     ROW  2
  (-0.12801818E-01, 0.43606067E-02) (-0.27745468E-02, 0.20200544E-03)
 eigenphases
 -0.3260283E+00 -0.2229473E-02
 eigenphase sum-0.328258E+00  scattering length=   0.56182
 eps+pi 0.281333E+01  eps+2*pi 0.595493E+01

MaxIter =   7 c.s. =      0.98231729 rmsk=     0.00000000  Abs eps    0.10000000E-05  Rel eps    0.66025339E-08
Time Now =        46.5311  Delta time =         2.0762 End ScatStab

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.60000000E+01 eV (  0.22049596E+00 AU)
Time Now =        46.5344  Delta time =         0.0033 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = PU    1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
Number of partial waves (np) =    11
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     2
Maximum in the asymptotic region (lpasym) =   11
Number of partial waves in the asymptotic region (npasym) =    9
Number of orthogonality constraints (NOrthUse) =    0
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =   78
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   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) =   11
Higest l used in the asymptotic potential (lpzb) =   22
Maximum L used in the homogeneous solution (LMaxHomo) =   11
Number of partial waves in the homogeneous solution (npHomo) =    9
Time Now =        46.5380  Delta time =         0.0037 Energy independent setup

Compute solution for E =    6.0000000000 eV
Found fege potential
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.44408921E-15 Asymp Coef   =  -0.10418507E-09 (eV Angs^(n))
 i =  2  lval =   2  1/r^n n =   3  StPot(RMax) =  0.33692038E-18 Asymp Moment =  -0.22665995E-15 (e Angs^(n-1))
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) =  0.24254356E-03 Asymp Moment =  -0.16316885E+00 (e Angs^(n-1))
 i =  4  lval =   4  1/r^n n =   5  StPot(RMax) = -0.13868901E-20 Asymp Moment =   0.15593887E-15 (e Angs^(n-1))
 i =  5  lval =   4  1/r^n n =   5  StPot(RMax) =  0.36070458E-20 Asymp Moment =  -0.40556828E-15 (e Angs^(n-1))
 i =  6  lval =   4  1/r^n n =   5  StPot(RMax) =  0.44248900E-05 Asymp Moment =  -0.49752489E+00 (e Angs^(n-1))
For potential     2
 i =  1  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.61831508E-16
 i =  2  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.61831504E-16
 i =  3  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.61831497E-16
 i =  4  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.61831487E-16
For potential     3
Number of asymptotic regions =      68
Final point in integration =   0.14526850E+03 Angstroms
Time Now =        47.1984  Delta time =         0.6603 End SolveHomo
      Final T matrix
     ROW  1
  (-0.34921799E+00, 0.14255989E+00) (-0.15592999E-01, 0.63376374E-02)
     ROW  2
  (-0.15592999E-01, 0.63376374E-02) ( 0.88166941E-03, 0.29691608E-03)
 eigenphases
 -0.3875744E+00  0.1574832E-02
 eigenphase sum-0.386000E+00  scattering length=   0.61196
 eps+pi 0.275559E+01  eps+2*pi 0.589719E+01

MaxIter =   7 c.s. =      1.13983905 rmsk=     0.00000000  Abs eps    0.10000000E-05  Rel eps    0.52363464E-08
Time Now =        49.2716  Delta time =         2.0733 End ScatStab
+ Data Record ScatContSym - 'DG'

+ Command Scat
+

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.30000000E+01 eV (  0.11024798E+00 AU)
Time Now =        49.2750  Delta time =         0.0033 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = DG    1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     2
Maximum in the asymptotic region (lpasym) =   11
Number of partial waves in the asymptotic region (npasym) =    7
Number of orthogonality constraints (NOrthUse) =    0
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =   78
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   14
Higest l included in the K matrix (lna) =    4
Highest l used at large r (lpasym) =   11
Higest l used in the asymptotic potential (lpzb) =   22
Maximum L used in the homogeneous solution (LMaxHomo) =   11
Number of partial waves in the homogeneous solution (npHomo) =    7
Time Now =        49.2787  Delta time =         0.0037 Energy independent setup

Compute solution for E =    3.0000000000 eV
Found fege potential
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.44408921E-15 Asymp Coef   =  -0.10418507E-09 (eV Angs^(n))
 i =  2  lval =   2  1/r^n n =   3  StPot(RMax) =  0.33692038E-18 Asymp Moment =  -0.22665995E-15 (e Angs^(n-1))
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) =  0.24254356E-03 Asymp Moment =  -0.16316885E+00 (e Angs^(n-1))
 i =  4  lval =   4  1/r^n n =   5  StPot(RMax) = -0.13868901E-20 Asymp Moment =   0.15593887E-15 (e Angs^(n-1))
 i =  5  lval =   4  1/r^n n =   5  StPot(RMax) =  0.36070458E-20 Asymp Moment =  -0.40556828E-15 (e Angs^(n-1))
 i =  6  lval =   4  1/r^n n =   5  StPot(RMax) =  0.44248900E-05 Asymp Moment =  -0.49752489E+00 (e Angs^(n-1))
For potential     2
 i =  1  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.97652392E-16
 i =  2  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.97652390E-16
 i =  3  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.97652385E-16
 i =  4  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.97652377E-16
For potential     3
Number of asymptotic regions =      62
Final point in integration =   0.18302861E+03 Angstroms
Time Now =        49.7750  Delta time =         0.4963 End SolveHomo
      Final T matrix
     ROW  1
  ( 0.41726659E-01, 0.17481544E-02) (-0.19944330E-02,-0.79237580E-04)
     ROW  2
  (-0.19944330E-02,-0.79237580E-04) (-0.20556751E-02, 0.10689362E-04)
 eigenphases
 -0.2146358E-02  0.4186623E-01
 eigenphase sum 0.397199E-01  scattering length=  -0.08463
 eps+pi 0.318131E+01  eps+2*pi 0.632291E+01

MaxIter =   5 c.s. =      0.02803019 rmsk=     0.00000000  Abs eps    0.10000000E-05  Rel eps    0.11551540E-09
Time Now =        50.9917  Delta time =         1.2167 End ScatStab

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.40000000E+01 eV (  0.14699730E+00 AU)
Time Now =        50.9950  Delta time =         0.0033 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = DG    1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     2
Maximum in the asymptotic region (lpasym) =   11
Number of partial waves in the asymptotic region (npasym) =    7
Number of orthogonality constraints (NOrthUse) =    0
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =   78
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   14
Higest l included in the K matrix (lna) =    4
Highest l used at large r (lpasym) =   11
Higest l used in the asymptotic potential (lpzb) =   22
Maximum L used in the homogeneous solution (LMaxHomo) =   11
Number of partial waves in the homogeneous solution (npHomo) =    7
Time Now =        50.9986  Delta time =         0.0037 Energy independent setup

Compute solution for E =    4.0000000000 eV
Found fege potential
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.44408921E-15 Asymp Coef   =  -0.10418507E-09 (eV Angs^(n))
 i =  2  lval =   2  1/r^n n =   3  StPot(RMax) =  0.33692038E-18 Asymp Moment =  -0.22665995E-15 (e Angs^(n-1))
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) =  0.24254356E-03 Asymp Moment =  -0.16316885E+00 (e Angs^(n-1))
 i =  4  lval =   4  1/r^n n =   5  StPot(RMax) = -0.13868901E-20 Asymp Moment =   0.15593887E-15 (e Angs^(n-1))
 i =  5  lval =   4  1/r^n n =   5  StPot(RMax) =  0.36070458E-20 Asymp Moment =  -0.40556828E-15 (e Angs^(n-1))
 i =  6  lval =   4  1/r^n n =   5  StPot(RMax) =  0.44248900E-05 Asymp Moment =  -0.49752489E+00 (e Angs^(n-1))
For potential     2
 i =  1  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.10187923E-15
 i =  2  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.10187923E-15
 i =  3  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.10187923E-15
 i =  4  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.10187922E-15
For potential     3
Number of asymptotic regions =      64
Final point in integration =   0.16629195E+03 Angstroms
Time Now =        51.4971  Delta time =         0.4985 End SolveHomo
      Final T matrix
     ROW  1
  ( 0.62633137E-01, 0.39410930E-02) (-0.16250709E-02,-0.98534965E-04)
     ROW  2
  (-0.16250709E-02,-0.98534966E-04) (-0.22186098E-02, 0.10866524E-04)
 eigenphases
 -0.2259328E-02  0.6283913E-01
 eigenphase sum 0.605798E-01  scattering length=  -0.11186
 eps+pi 0.320217E+01  eps+2*pi 0.634377E+01

MaxIter =   5 c.s. =      0.04726320 rmsk=     0.00000000  Abs eps    0.10000000E-05  Rel eps    0.21061930E-09
Time Now =        52.7144  Delta time =         1.2173 End ScatStab

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.50000000E+01 eV (  0.18374663E+00 AU)
Time Now =        52.7178  Delta time =         0.0034 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = DG    1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     2
Maximum in the asymptotic region (lpasym) =   11
Number of partial waves in the asymptotic region (npasym) =    7
Number of orthogonality constraints (NOrthUse) =    0
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =   78
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   14
Higest l included in the K matrix (lna) =    4
Highest l used at large r (lpasym) =   11
Higest l used in the asymptotic potential (lpzb) =   22
Maximum L used in the homogeneous solution (LMaxHomo) =   11
Number of partial waves in the homogeneous solution (npHomo) =    7
Time Now =        52.7216  Delta time =         0.0038 Energy independent setup

Compute solution for E =    5.0000000000 eV
Found fege potential
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.44408921E-15 Asymp Coef   =  -0.10418507E-09 (eV Angs^(n))
 i =  2  lval =   2  1/r^n n =   3  StPot(RMax) =  0.33692038E-18 Asymp Moment =  -0.22665995E-15 (e Angs^(n-1))
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) =  0.24254356E-03 Asymp Moment =  -0.16316885E+00 (e Angs^(n-1))
 i =  4  lval =   4  1/r^n n =   5  StPot(RMax) = -0.13868901E-20 Asymp Moment =   0.15593887E-15 (e Angs^(n-1))
 i =  5  lval =   4  1/r^n n =   5  StPot(RMax) =  0.36070458E-20 Asymp Moment =  -0.40556828E-15 (e Angs^(n-1))
 i =  6  lval =   4  1/r^n n =   5  StPot(RMax) =  0.44248900E-05 Asymp Moment =  -0.49752489E+00 (e Angs^(n-1))
For potential     2
 i =  1  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.99108749E-16
 i =  2  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.99108746E-16
 i =  3  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.99108739E-16
 i =  4  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.99108730E-16
For potential     3
Number of asymptotic regions =      66
Final point in integration =   0.15437128E+03 Angstroms
Time Now =        53.2219  Delta time =         0.5003 End SolveHomo
      Final T matrix
     ROW  1
  ( 0.87514893E-01, 0.77191969E-02) (-0.86516090E-03,-0.74326426E-04)
     ROW  2
  (-0.86516090E-03,-0.74326428E-04) (-0.22291171E-02, 0.98133606E-05)
 eigenphases
 -0.2237483E-02  0.8797648E-01
 eigenphase sum 0.857390E-01  scattering length=  -0.14178
 eps+pi 0.322733E+01  eps+2*pi 0.636892E+01

MaxIter =   5 c.s. =      0.07397019 rmsk=     0.00000000  Abs eps    0.10000000E-05  Rel eps    0.32810023E-09
Time Now =        54.4402  Delta time =         1.2183 End ScatStab

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.60000000E+01 eV (  0.22049596E+00 AU)
Time Now =        54.4436  Delta time =         0.0034 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = DG    1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     2
Maximum in the asymptotic region (lpasym) =   11
Number of partial waves in the asymptotic region (npasym) =    7
Number of orthogonality constraints (NOrthUse) =    0
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =   78
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   14
Higest l included in the K matrix (lna) =    4
Highest l used at large r (lpasym) =   11
Higest l used in the asymptotic potential (lpzb) =   22
Maximum L used in the homogeneous solution (LMaxHomo) =   11
Number of partial waves in the homogeneous solution (npHomo) =    7
Time Now =        54.4473  Delta time =         0.0037 Energy independent setup

Compute solution for E =    6.0000000000 eV
Found fege potential
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.44408921E-15 Asymp Coef   =  -0.10418507E-09 (eV Angs^(n))
 i =  2  lval =   2  1/r^n n =   3  StPot(RMax) =  0.33692038E-18 Asymp Moment =  -0.22665995E-15 (e Angs^(n-1))
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) =  0.24254356E-03 Asymp Moment =  -0.16316885E+00 (e Angs^(n-1))
 i =  4  lval =   4  1/r^n n =   5  StPot(RMax) = -0.13868901E-20 Asymp Moment =   0.15593887E-15 (e Angs^(n-1))
 i =  5  lval =   4  1/r^n n =   5  StPot(RMax) =  0.36070458E-20 Asymp Moment =  -0.40556828E-15 (e Angs^(n-1))
 i =  6  lval =   4  1/r^n n =   5  StPot(RMax) =  0.44248900E-05 Asymp Moment =  -0.49752489E+00 (e Angs^(n-1))
For potential     2
 i =  1  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.61831508E-16
 i =  2  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.61831504E-16
 i =  3  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.61831497E-16
 i =  4  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.61831487E-16
For potential     3
Number of asymptotic regions =      68
Final point in integration =   0.14526850E+03 Angstroms
Time Now =        54.9468  Delta time =         0.4996 End SolveHomo
      Final T matrix
     ROW  1
  ( 0.11547463E+00, 0.13517190E-01) ( 0.28843008E-03, 0.33180339E-04)
     ROW  2
  ( 0.28843007E-03, 0.33180334E-04) (-0.20651196E-02, 0.92053324E-05)
 eigenphases
 -0.2065853E-02  0.1165273E+00
 eigenphase sum 0.114461E+00  scattering length=  -0.17312
 eps+pi 0.325605E+01  eps+2*pi 0.639765E+01

MaxIter =   5 c.s. =      0.10789656 rmsk=     0.00000000  Abs eps    0.10000000E-05  Rel eps    0.46255757E-09
Time Now =        56.1656  Delta time =         1.2188 End ScatStab
+ Data Record ScatContSym - 'DU'

+ Command Scat
+

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.30000000E+01 eV (  0.11024798E+00 AU)
Time Now =        56.1690  Delta time =         0.0034 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = DU    1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     1
Maximum in the asymptotic region (lpasym) =   11
Number of partial waves in the asymptotic region (npasym) =    7
Number of orthogonality constraints (NOrthUse) =    0
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =   78
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   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) =   11
Higest l used in the asymptotic potential (lpzb) =   22
Maximum L used in the homogeneous solution (LMaxHomo) =   11
Number of partial waves in the homogeneous solution (npHomo) =    7
Time Now =        56.1727  Delta time =         0.0037 Energy independent setup

Compute solution for E =    3.0000000000 eV
Found fege potential
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.44408921E-15 Asymp Coef   =  -0.10418507E-09 (eV Angs^(n))
 i =  2  lval =   2  1/r^n n =   3  StPot(RMax) =  0.33692038E-18 Asymp Moment =  -0.22665995E-15 (e Angs^(n-1))
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) =  0.24254356E-03 Asymp Moment =  -0.16316885E+00 (e Angs^(n-1))
 i =  4  lval =   4  1/r^n n =   5  StPot(RMax) = -0.13868901E-20 Asymp Moment =   0.15593887E-15 (e Angs^(n-1))
 i =  5  lval =   4  1/r^n n =   5  StPot(RMax) =  0.36070458E-20 Asymp Moment =  -0.40556828E-15 (e Angs^(n-1))
 i =  6  lval =   4  1/r^n n =   5  StPot(RMax) =  0.44248900E-05 Asymp Moment =  -0.49752489E+00 (e Angs^(n-1))
For potential     2
 i =  1  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.97652392E-16
 i =  2  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.97652390E-16
 i =  3  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.97652385E-16
 i =  4  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.97652377E-16
For potential     3
Number of asymptotic regions =      62
Final point in integration =   0.18302861E+03 Angstroms
Time Now =        56.6552  Delta time =         0.4825 End SolveHomo
      Final T matrix
     ROW  1
  ( 0.19542286E-02, 0.81654582E-05)
 eigenphases
  0.1954251E-02
 eigenphase sum 0.195425E-02  scattering length=  -0.00416
 eps+pi 0.314355E+01  eps+2*pi 0.628514E+01

MaxIter =   4 c.s. =      0.00006095 rmsk=     0.00000000  Abs eps    0.10000000E-05  Rel eps    0.28207723E-11
Time Now =        57.1424  Delta time =         0.4871 End ScatStab

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.40000000E+01 eV (  0.14699730E+00 AU)
Time Now =        57.1457  Delta time =         0.0033 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = DU    1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     1
Maximum in the asymptotic region (lpasym) =   11
Number of partial waves in the asymptotic region (npasym) =    7
Number of orthogonality constraints (NOrthUse) =    0
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =   78
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   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) =   11
Higest l used in the asymptotic potential (lpzb) =   22
Maximum L used in the homogeneous solution (LMaxHomo) =   11
Number of partial waves in the homogeneous solution (npHomo) =    7
Time Now =        57.1494  Delta time =         0.0037 Energy independent setup

Compute solution for E =    4.0000000000 eV
Found fege potential
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.44408921E-15 Asymp Coef   =  -0.10418507E-09 (eV Angs^(n))
 i =  2  lval =   2  1/r^n n =   3  StPot(RMax) =  0.33692038E-18 Asymp Moment =  -0.22665995E-15 (e Angs^(n-1))
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) =  0.24254356E-03 Asymp Moment =  -0.16316885E+00 (e Angs^(n-1))
 i =  4  lval =   4  1/r^n n =   5  StPot(RMax) = -0.13868901E-20 Asymp Moment =   0.15593887E-15 (e Angs^(n-1))
 i =  5  lval =   4  1/r^n n =   5  StPot(RMax) =  0.36070458E-20 Asymp Moment =  -0.40556828E-15 (e Angs^(n-1))
 i =  6  lval =   4  1/r^n n =   5  StPot(RMax) =  0.44248900E-05 Asymp Moment =  -0.49752489E+00 (e Angs^(n-1))
For potential     2
 i =  1  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.10187923E-15
 i =  2  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.10187923E-15
 i =  3  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.10187923E-15
 i =  4  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.10187922E-15
For potential     3
Number of asymptotic regions =      64
Final point in integration =   0.16629195E+03 Angstroms
Time Now =        57.6334  Delta time =         0.4840 End SolveHomo
      Final T matrix
     ROW  1
  ( 0.38411316E-02, 0.20242813E-04)
 eigenphases
  0.3841212E-02
 eigenphase sum 0.384121E-02  scattering length=  -0.00708
 eps+pi 0.314543E+01  eps+2*pi 0.628703E+01

MaxIter =   4 c.s. =      0.00017661 rmsk=     0.00000000  Abs eps    0.10000000E-05  Rel eps    0.67427848E-11
Time Now =        58.1205  Delta time =         0.4871 End ScatStab

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.50000000E+01 eV (  0.18374663E+00 AU)
Time Now =        58.1238  Delta time =         0.0033 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = DU    1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     1
Maximum in the asymptotic region (lpasym) =   11
Number of partial waves in the asymptotic region (npasym) =    7
Number of orthogonality constraints (NOrthUse) =    0
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =   78
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   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) =   11
Higest l used in the asymptotic potential (lpzb) =   22
Maximum L used in the homogeneous solution (LMaxHomo) =   11
Number of partial waves in the homogeneous solution (npHomo) =    7
Time Now =        58.1275  Delta time =         0.0037 Energy independent setup

Compute solution for E =    5.0000000000 eV
Found fege potential
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.44408921E-15 Asymp Coef   =  -0.10418507E-09 (eV Angs^(n))
 i =  2  lval =   2  1/r^n n =   3  StPot(RMax) =  0.33692038E-18 Asymp Moment =  -0.22665995E-15 (e Angs^(n-1))
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) =  0.24254356E-03 Asymp Moment =  -0.16316885E+00 (e Angs^(n-1))
 i =  4  lval =   4  1/r^n n =   5  StPot(RMax) = -0.13868901E-20 Asymp Moment =   0.15593887E-15 (e Angs^(n-1))
 i =  5  lval =   4  1/r^n n =   5  StPot(RMax) =  0.36070458E-20 Asymp Moment =  -0.40556828E-15 (e Angs^(n-1))
 i =  6  lval =   4  1/r^n n =   5  StPot(RMax) =  0.44248900E-05 Asymp Moment =  -0.49752489E+00 (e Angs^(n-1))
For potential     2
 i =  1  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.99108749E-16
 i =  2  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.99108746E-16
 i =  3  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.99108739E-16
 i =  4  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.99108730E-16
For potential     3
Number of asymptotic regions =      66
Final point in integration =   0.15437128E+03 Angstroms
Time Now =        58.6152  Delta time =         0.4877 End SolveHomo
      Final T matrix
     ROW  1
  ( 0.65841444E-02, 0.49699241E-04)
 eigenphases
  0.6584418E-02
 eigenphase sum 0.658442E-02  scattering length=  -0.01086
 eps+pi 0.314818E+01  eps+2*pi 0.628977E+01

MaxIter =   4 c.s. =      0.00041513 rmsk=     0.00000000  Abs eps    0.10000000E-05  Rel eps    0.12947279E-10
Time Now =        59.1032  Delta time =         0.4880 End ScatStab

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.60000000E+01 eV (  0.22049596E+00 AU)
Time Now =        59.1065  Delta time =         0.0033 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = DU    1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     1
Maximum in the asymptotic region (lpasym) =   11
Number of partial waves in the asymptotic region (npasym) =    7
Number of orthogonality constraints (NOrthUse) =    0
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =   78
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   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) =   11
Higest l used in the asymptotic potential (lpzb) =   22
Maximum L used in the homogeneous solution (LMaxHomo) =   11
Number of partial waves in the homogeneous solution (npHomo) =    7
Time Now =        59.1102  Delta time =         0.0037 Energy independent setup

Compute solution for E =    6.0000000000 eV
Found fege potential
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.44408921E-15 Asymp Coef   =  -0.10418507E-09 (eV Angs^(n))
 i =  2  lval =   2  1/r^n n =   3  StPot(RMax) =  0.33692038E-18 Asymp Moment =  -0.22665995E-15 (e Angs^(n-1))
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) =  0.24254356E-03 Asymp Moment =  -0.16316885E+00 (e Angs^(n-1))
 i =  4  lval =   4  1/r^n n =   5  StPot(RMax) = -0.13868901E-20 Asymp Moment =   0.15593887E-15 (e Angs^(n-1))
 i =  5  lval =   4  1/r^n n =   5  StPot(RMax) =  0.36070458E-20 Asymp Moment =  -0.40556828E-15 (e Angs^(n-1))
 i =  6  lval =   4  1/r^n n =   5  StPot(RMax) =  0.44248900E-05 Asymp Moment =  -0.49752489E+00 (e Angs^(n-1))
For potential     2
 i =  1  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.61831508E-16
 i =  2  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.61831504E-16
 i =  3  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.61831497E-16
 i =  4  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.61831487E-16
For potential     3
Number of asymptotic regions =      68
Final point in integration =   0.14526850E+03 Angstroms
Time Now =        59.5973  Delta time =         0.4871 End SolveHomo
      Final T matrix
     ROW  1
  ( 0.10252522E-01, 0.11195546E-03)
 eigenphases
  0.1025338E-01
 eigenphase sum 0.102534E-01  scattering length=  -0.01544
 eps+pi 0.315185E+01  eps+2*pi 0.629344E+01

MaxIter =   4 c.s. =      0.00083887 rmsk=     0.00000000  Abs eps    0.10000000E-05  Rel eps    0.21665919E-10
Time Now =        60.0854  Delta time =         0.4881 End ScatStab
+ Data Record ScatContSym - 'FG'

+ Command Scat
+

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.30000000E+01 eV (  0.11024798E+00 AU)
Time Now =        60.0888  Delta time =         0.0033 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = FG    1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
Number of partial waves (np) =     8
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     1
Maximum in the asymptotic region (lpasym) =   11
Number of partial waves in the asymptotic region (npasym) =    6
Number of orthogonality constraints (NOrthUse) =    0
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =   78
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   14
Higest l included in the K matrix (lna) =    4
Highest l used at large r (lpasym) =   11
Higest l used in the asymptotic potential (lpzb) =   22
Maximum L used in the homogeneous solution (LMaxHomo) =   11
Number of partial waves in the homogeneous solution (npHomo) =    6
Time Now =        60.0925  Delta time =         0.0037 Energy independent setup

Compute solution for E =    3.0000000000 eV
Found fege potential
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.44408921E-15 Asymp Coef   =  -0.10418507E-09 (eV Angs^(n))
 i =  2  lval =   2  1/r^n n =   3  StPot(RMax) =  0.33692038E-18 Asymp Moment =  -0.22665995E-15 (e Angs^(n-1))
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) =  0.24254356E-03 Asymp Moment =  -0.16316885E+00 (e Angs^(n-1))
 i =  4  lval =   4  1/r^n n =   5  StPot(RMax) = -0.13868901E-20 Asymp Moment =   0.15593887E-15 (e Angs^(n-1))
 i =  5  lval =   4  1/r^n n =   5  StPot(RMax) =  0.36070458E-20 Asymp Moment =  -0.40556828E-15 (e Angs^(n-1))
 i =  6  lval =   4  1/r^n n =   5  StPot(RMax) =  0.44248900E-05 Asymp Moment =  -0.49752489E+00 (e Angs^(n-1))
For potential     2
 i =  1  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.97652392E-16
 i =  2  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.97652390E-16
 i =  3  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.97652385E-16
 i =  4  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.97652377E-16
For potential     3
Number of asymptotic regions =      62
Final point in integration =   0.18302861E+03 Angstroms
Time Now =        60.4982  Delta time =         0.4058 End SolveHomo
      Final T matrix
     ROW  1
  ( 0.22820237E-02, 0.66614158E-05)
 eigenphases
  0.2282038E-02
 eigenphase sum 0.228204E-02  scattering length=  -0.00486
 eps+pi 0.314387E+01  eps+2*pi 0.628547E+01

MaxIter =   4 c.s. =      0.00008311 rmsk=     0.00000000  Abs eps    0.10000000E-05  Rel eps    0.39618229E-13
Time Now =        60.9670  Delta time =         0.4688 End ScatStab

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.40000000E+01 eV (  0.14699730E+00 AU)
Time Now =        60.9704  Delta time =         0.0033 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = FG    1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
Number of partial waves (np) =     8
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     1
Maximum in the asymptotic region (lpasym) =   11
Number of partial waves in the asymptotic region (npasym) =    6
Number of orthogonality constraints (NOrthUse) =    0
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =   78
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   14
Higest l included in the K matrix (lna) =    4
Highest l used at large r (lpasym) =   11
Higest l used in the asymptotic potential (lpzb) =   22
Maximum L used in the homogeneous solution (LMaxHomo) =   11
Number of partial waves in the homogeneous solution (npHomo) =    6
Time Now =        60.9740  Delta time =         0.0037 Energy independent setup

Compute solution for E =    4.0000000000 eV
Found fege potential
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.44408921E-15 Asymp Coef   =  -0.10418507E-09 (eV Angs^(n))
 i =  2  lval =   2  1/r^n n =   3  StPot(RMax) =  0.33692038E-18 Asymp Moment =  -0.22665995E-15 (e Angs^(n-1))
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) =  0.24254356E-03 Asymp Moment =  -0.16316885E+00 (e Angs^(n-1))
 i =  4  lval =   4  1/r^n n =   5  StPot(RMax) = -0.13868901E-20 Asymp Moment =   0.15593887E-15 (e Angs^(n-1))
 i =  5  lval =   4  1/r^n n =   5  StPot(RMax) =  0.36070458E-20 Asymp Moment =  -0.40556828E-15 (e Angs^(n-1))
 i =  6  lval =   4  1/r^n n =   5  StPot(RMax) =  0.44248900E-05 Asymp Moment =  -0.49752489E+00 (e Angs^(n-1))
For potential     2
 i =  1  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.10187923E-15
 i =  2  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.10187923E-15
 i =  3  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.10187923E-15
 i =  4  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.10187922E-15
For potential     3
Number of asymptotic regions =      64
Final point in integration =   0.16629195E+03 Angstroms
Time Now =        61.3830  Delta time =         0.4090 End SolveHomo
      Final T matrix
     ROW  1
  ( 0.27976576E-02, 0.96998552E-05)
 eigenphases
  0.2797683E-02
 eigenphase sum 0.279768E-02  scattering length=  -0.00516
 eps+pi 0.314439E+01  eps+2*pi 0.628598E+01

MaxIter =   4 c.s. =      0.00009368 rmsk=     0.00000000  Abs eps    0.10000000E-05  Rel eps    0.12107735E-12
Time Now =        61.8527  Delta time =         0.4696 End ScatStab

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.50000000E+01 eV (  0.18374663E+00 AU)
Time Now =        61.8559  Delta time =         0.0033 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = FG    1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
Number of partial waves (np) =     8
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     1
Maximum in the asymptotic region (lpasym) =   11
Number of partial waves in the asymptotic region (npasym) =    6
Number of orthogonality constraints (NOrthUse) =    0
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =   78
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   14
Higest l included in the K matrix (lna) =    4
Highest l used at large r (lpasym) =   11
Higest l used in the asymptotic potential (lpzb) =   22
Maximum L used in the homogeneous solution (LMaxHomo) =   11
Number of partial waves in the homogeneous solution (npHomo) =    6
Time Now =        61.8596  Delta time =         0.0037 Energy independent setup

Compute solution for E =    5.0000000000 eV
Found fege potential
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.44408921E-15 Asymp Coef   =  -0.10418507E-09 (eV Angs^(n))
 i =  2  lval =   2  1/r^n n =   3  StPot(RMax) =  0.33692038E-18 Asymp Moment =  -0.22665995E-15 (e Angs^(n-1))
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) =  0.24254356E-03 Asymp Moment =  -0.16316885E+00 (e Angs^(n-1))
 i =  4  lval =   4  1/r^n n =   5  StPot(RMax) = -0.13868901E-20 Asymp Moment =   0.15593887E-15 (e Angs^(n-1))
 i =  5  lval =   4  1/r^n n =   5  StPot(RMax) =  0.36070458E-20 Asymp Moment =  -0.40556828E-15 (e Angs^(n-1))
 i =  6  lval =   4  1/r^n n =   5  StPot(RMax) =  0.44248900E-05 Asymp Moment =  -0.49752489E+00 (e Angs^(n-1))
For potential     2
 i =  1  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.99108749E-16
 i =  2  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.99108746E-16
 i =  3  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.99108739E-16
 i =  4  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.99108730E-16
For potential     3
Number of asymptotic regions =      66
Final point in integration =   0.15437128E+03 Angstroms
Time Now =        62.2685  Delta time =         0.4089 End SolveHomo
      Final T matrix
     ROW  1
  ( 0.33559300E-02, 0.13518033E-04)
 eigenphases
  0.3355970E-02
 eigenphase sum 0.335597E-02  scattering length=  -0.00554
 eps+pi 0.314495E+01  eps+2*pi 0.628654E+01

MaxIter =   4 c.s. =      0.00010784 rmsk=     0.00000000  Abs eps    0.10000000E-05  Rel eps    0.28266676E-12
Time Now =        62.7376  Delta time =         0.4691 End ScatStab

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.60000000E+01 eV (  0.22049596E+00 AU)
Time Now =        62.7411  Delta time =         0.0034 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = FG    1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
Number of partial waves (np) =     8
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     1
Maximum in the asymptotic region (lpasym) =   11
Number of partial waves in the asymptotic region (npasym) =    6
Number of orthogonality constraints (NOrthUse) =    0
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =   78
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   14
Higest l included in the K matrix (lna) =    4
Highest l used at large r (lpasym) =   11
Higest l used in the asymptotic potential (lpzb) =   22
Maximum L used in the homogeneous solution (LMaxHomo) =   11
Number of partial waves in the homogeneous solution (npHomo) =    6
Time Now =        62.7448  Delta time =         0.0037 Energy independent setup

Compute solution for E =    6.0000000000 eV
Found fege potential
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.44408921E-15 Asymp Coef   =  -0.10418507E-09 (eV Angs^(n))
 i =  2  lval =   2  1/r^n n =   3  StPot(RMax) =  0.33692038E-18 Asymp Moment =  -0.22665995E-15 (e Angs^(n-1))
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) =  0.24254356E-03 Asymp Moment =  -0.16316885E+00 (e Angs^(n-1))
 i =  4  lval =   4  1/r^n n =   5  StPot(RMax) = -0.13868901E-20 Asymp Moment =   0.15593887E-15 (e Angs^(n-1))
 i =  5  lval =   4  1/r^n n =   5  StPot(RMax) =  0.36070458E-20 Asymp Moment =  -0.40556828E-15 (e Angs^(n-1))
 i =  6  lval =   4  1/r^n n =   5  StPot(RMax) =  0.44248900E-05 Asymp Moment =  -0.49752489E+00 (e Angs^(n-1))
For potential     2
 i =  1  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.61831508E-16
 i =  2  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.61831504E-16
 i =  3  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.61831497E-16
 i =  4  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.61831487E-16
For potential     3
Number of asymptotic regions =      68
Final point in integration =   0.14526850E+03 Angstroms
Time Now =        63.1556  Delta time =         0.4109 End SolveHomo
      Final T matrix
     ROW  1
  ( 0.39863164E-02, 0.18488199E-04)
 eigenphases
  0.3986379E-02
 eigenphase sum 0.398638E-02  scattering length=  -0.00600
 eps+pi 0.314558E+01  eps+2*pi 0.628717E+01

MaxIter =   4 c.s. =      0.00012680 rmsk=     0.00000000  Abs eps    0.10000000E-05  Rel eps    0.55767298E-12
Time Now =        63.6270  Delta time =         0.4713 End ScatStab
+ Data Record ScatContSym - 'FU'

+ Command Scat
+

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.30000000E+01 eV (  0.11024798E+00 AU)
Time Now =        63.6304  Delta time =         0.0034 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = FU    1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
Number of partial waves (np) =    10
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     1
Maximum in the asymptotic region (lpasym) =   11
Number of partial waves in the asymptotic region (npasym) =    8
Number of orthogonality constraints (NOrthUse) =    0
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =   78
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   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) =   11
Higest l used in the asymptotic potential (lpzb) =   22
Maximum L used in the homogeneous solution (LMaxHomo) =   11
Number of partial waves in the homogeneous solution (npHomo) =    8
Time Now =        63.6341  Delta time =         0.0037 Energy independent setup

Compute solution for E =    3.0000000000 eV
Found fege potential
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.44408921E-15 Asymp Coef   =  -0.10418507E-09 (eV Angs^(n))
 i =  2  lval =   2  1/r^n n =   3  StPot(RMax) =  0.33692038E-18 Asymp Moment =  -0.22665995E-15 (e Angs^(n-1))
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) =  0.24254356E-03 Asymp Moment =  -0.16316885E+00 (e Angs^(n-1))
 i =  4  lval =   4  1/r^n n =   5  StPot(RMax) = -0.13868901E-20 Asymp Moment =   0.15593887E-15 (e Angs^(n-1))
 i =  5  lval =   4  1/r^n n =   5  StPot(RMax) =  0.36070458E-20 Asymp Moment =  -0.40556828E-15 (e Angs^(n-1))
 i =  6  lval =   4  1/r^n n =   5  StPot(RMax) =  0.44248900E-05 Asymp Moment =  -0.49752489E+00 (e Angs^(n-1))
For potential     2
 i =  1  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.97652392E-16
 i =  2  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.97652390E-16
 i =  3  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.97652385E-16
 i =  4  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.97652377E-16
For potential     3
Number of asymptotic regions =      62
Final point in integration =   0.18302861E+03 Angstroms
Time Now =        64.1882  Delta time =         0.5541 End SolveHomo
      Final T matrix
     ROW  1
  ( 0.12314631E-01, 0.15320176E-03)
 eigenphases
  0.1231591E-01
 eigenphase sum 0.123159E-01  scattering length=  -0.02623
 eps+pi 0.315391E+01  eps+2*pi 0.629550E+01

MaxIter =   4 c.s. =      0.00242059 rmsk=     0.00000000  Abs eps    0.10000000E-05  Rel eps    0.16599762E-11
Time Now =        64.6786  Delta time =         0.4904 End ScatStab

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.40000000E+01 eV (  0.14699730E+00 AU)
Time Now =        64.6819  Delta time =         0.0033 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = FU    1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
Number of partial waves (np) =    10
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     1
Maximum in the asymptotic region (lpasym) =   11
Number of partial waves in the asymptotic region (npasym) =    8
Number of orthogonality constraints (NOrthUse) =    0
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =   78
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   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) =   11
Higest l used in the asymptotic potential (lpzb) =   22
Maximum L used in the homogeneous solution (LMaxHomo) =   11
Number of partial waves in the homogeneous solution (npHomo) =    8
Time Now =        64.6855  Delta time =         0.0037 Energy independent setup

Compute solution for E =    4.0000000000 eV
Found fege potential
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.44408921E-15 Asymp Coef   =  -0.10418507E-09 (eV Angs^(n))
 i =  2  lval =   2  1/r^n n =   3  StPot(RMax) =  0.33692038E-18 Asymp Moment =  -0.22665995E-15 (e Angs^(n-1))
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) =  0.24254356E-03 Asymp Moment =  -0.16316885E+00 (e Angs^(n-1))
 i =  4  lval =   4  1/r^n n =   5  StPot(RMax) = -0.13868901E-20 Asymp Moment =   0.15593887E-15 (e Angs^(n-1))
 i =  5  lval =   4  1/r^n n =   5  StPot(RMax) =  0.36070458E-20 Asymp Moment =  -0.40556828E-15 (e Angs^(n-1))
 i =  6  lval =   4  1/r^n n =   5  StPot(RMax) =  0.44248900E-05 Asymp Moment =  -0.49752489E+00 (e Angs^(n-1))
For potential     2
 i =  1  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.10187923E-15
 i =  2  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.10187923E-15
 i =  3  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.10187923E-15
 i =  4  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.10187922E-15
For potential     3
Number of asymptotic regions =      64
Final point in integration =   0.16629195E+03 Angstroms
Time Now =        65.2397  Delta time =         0.5542 End SolveHomo
      Final T matrix
     ROW  1
  ( 0.14789102E-01, 0.22055265E-03)
 eigenphases
  0.1479131E-01
 eigenphase sum 0.147913E-01  scattering length=  -0.02728
 eps+pi 0.315638E+01  eps+2*pi 0.629798E+01

MaxIter =   4 c.s. =      0.00261850 rmsk=     0.00000000  Abs eps    0.10000000E-05  Rel eps    0.38749154E-11
Time Now =        65.7300  Delta time =         0.4903 End ScatStab

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.50000000E+01 eV (  0.18374663E+00 AU)
Time Now =        65.7333  Delta time =         0.0033 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = FU    1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
Number of partial waves (np) =    10
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     1
Maximum in the asymptotic region (lpasym) =   11
Number of partial waves in the asymptotic region (npasym) =    8
Number of orthogonality constraints (NOrthUse) =    0
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =   78
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   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) =   11
Higest l used in the asymptotic potential (lpzb) =   22
Maximum L used in the homogeneous solution (LMaxHomo) =   11
Number of partial waves in the homogeneous solution (npHomo) =    8
Time Now =        65.7370  Delta time =         0.0037 Energy independent setup

Compute solution for E =    5.0000000000 eV
Found fege potential
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.44408921E-15 Asymp Coef   =  -0.10418507E-09 (eV Angs^(n))
 i =  2  lval =   2  1/r^n n =   3  StPot(RMax) =  0.33692038E-18 Asymp Moment =  -0.22665995E-15 (e Angs^(n-1))
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) =  0.24254356E-03 Asymp Moment =  -0.16316885E+00 (e Angs^(n-1))
 i =  4  lval =   4  1/r^n n =   5  StPot(RMax) = -0.13868901E-20 Asymp Moment =   0.15593887E-15 (e Angs^(n-1))
 i =  5  lval =   4  1/r^n n =   5  StPot(RMax) =  0.36070458E-20 Asymp Moment =  -0.40556828E-15 (e Angs^(n-1))
 i =  6  lval =   4  1/r^n n =   5  StPot(RMax) =  0.44248900E-05 Asymp Moment =  -0.49752489E+00 (e Angs^(n-1))
For potential     2
 i =  1  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.99108749E-16
 i =  2  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.99108746E-16
 i =  3  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.99108739E-16
 i =  4  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.99108730E-16
For potential     3
Number of asymptotic regions =      66
Final point in integration =   0.15437128E+03 Angstroms
Time Now =        66.2928  Delta time =         0.5558 End SolveHomo
      Final T matrix
     ROW  1
  ( 0.17450467E-01, 0.30652408E-03)
 eigenphases
  0.1745408E-01
 eigenphase sum 0.174541E-01  scattering length=  -0.02879
 eps+pi 0.315905E+01  eps+2*pi 0.630064E+01

MaxIter =   4 c.s. =      0.00291683 rmsk=     0.00000000  Abs eps    0.10000000E-05  Rel eps    0.72944718E-11
Time Now =        66.7840  Delta time =         0.4912 End ScatStab

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.60000000E+01 eV (  0.22049596E+00 AU)
Time Now =        66.7873  Delta time =         0.0033 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = FU    1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
Number of partial waves (np) =    10
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     1
Maximum in the asymptotic region (lpasym) =   11
Number of partial waves in the asymptotic region (npasym) =    8
Number of orthogonality constraints (NOrthUse) =    0
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =   78
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   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) =   11
Higest l used in the asymptotic potential (lpzb) =   22
Maximum L used in the homogeneous solution (LMaxHomo) =   11
Number of partial waves in the homogeneous solution (npHomo) =    8
Time Now =        66.7909  Delta time =         0.0037 Energy independent setup

Compute solution for E =    6.0000000000 eV
Found fege potential
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.44408921E-15 Asymp Coef   =  -0.10418507E-09 (eV Angs^(n))
 i =  2  lval =   2  1/r^n n =   3  StPot(RMax) =  0.33692038E-18 Asymp Moment =  -0.22665995E-15 (e Angs^(n-1))
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) =  0.24254356E-03 Asymp Moment =  -0.16316885E+00 (e Angs^(n-1))
 i =  4  lval =   4  1/r^n n =   5  StPot(RMax) = -0.13868901E-20 Asymp Moment =   0.15593887E-15 (e Angs^(n-1))
 i =  5  lval =   4  1/r^n n =   5  StPot(RMax) =  0.36070458E-20 Asymp Moment =  -0.40556828E-15 (e Angs^(n-1))
 i =  6  lval =   4  1/r^n n =   5  StPot(RMax) =  0.44248900E-05 Asymp Moment =  -0.49752489E+00 (e Angs^(n-1))
For potential     2
 i =  1  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.61831508E-16
 i =  2  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.61831504E-16
 i =  3  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.61831497E-16
 i =  4  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.61831487E-16
For potential     3
Number of asymptotic regions =      68
Final point in integration =   0.14526850E+03 Angstroms
Time Now =        67.3478  Delta time =         0.5568 End SolveHomo
      Final T matrix
     ROW  1
  ( 0.20395412E-01, 0.41804680E-03)
 eigenphases
  0.2040115E-01
 eigenphase sum 0.204011E-01  scattering length=  -0.03073
 eps+pi 0.316199E+01  eps+2*pi 0.630359E+01

MaxIter =   4 c.s. =      0.00332069 rmsk=     0.00000000  Abs eps    0.10000000E-05  Rel eps    0.12000821E-10
Time Now =        67.8379  Delta time =         0.4901 End ScatStab
+ Data Record ScatContSym - 'GG'

+ Command Scat
+

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.30000000E+01 eV (  0.11024798E+00 AU)
Time Now =        67.8412  Delta time =         0.0033 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = GG    1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
Number of partial waves (np) =     7
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     1
Maximum in the asymptotic region (lpasym) =   11
Number of partial waves in the asymptotic region (npasym) =    7
Number of orthogonality constraints (NOrthUse) =    0
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =   78
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   10
Higest l included in the K matrix (lna) =    4
Highest l used at large r (lpasym) =   11
Higest l used in the asymptotic potential (lpzb) =   22
Maximum L used in the homogeneous solution (LMaxHomo) =   11
Number of partial waves in the homogeneous solution (npHomo) =    7
Time Now =        67.8449  Delta time =         0.0037 Energy independent setup

Compute solution for E =    3.0000000000 eV
Found fege potential
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.44408921E-15 Asymp Coef   =  -0.10418507E-09 (eV Angs^(n))
 i =  2  lval =   2  1/r^n n =   3  StPot(RMax) =  0.33692038E-18 Asymp Moment =  -0.22665995E-15 (e Angs^(n-1))
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) =  0.24254356E-03 Asymp Moment =  -0.16316885E+00 (e Angs^(n-1))
 i =  4  lval =   4  1/r^n n =   5  StPot(RMax) = -0.13868901E-20 Asymp Moment =   0.15593887E-15 (e Angs^(n-1))
 i =  5  lval =   4  1/r^n n =   5  StPot(RMax) =  0.36070458E-20 Asymp Moment =  -0.40556828E-15 (e Angs^(n-1))
 i =  6  lval =   4  1/r^n n =   5  StPot(RMax) =  0.44248900E-05 Asymp Moment =  -0.49752489E+00 (e Angs^(n-1))
For potential     2
 i =  1  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.97652392E-16
 i =  2  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.97652390E-16
 i =  3  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.97652385E-16
 i =  4  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.97652377E-16
For potential     3
Number of asymptotic regions =      62
Final point in integration =   0.18302861E+03 Angstroms
Time Now =        68.3187  Delta time =         0.4738 End SolveHomo
      Final T matrix
     ROW  1
  ( 0.77451058E-02, 0.60521953E-04)
 eigenphases
  0.7745424E-02
 eigenphase sum 0.774542E-02  scattering length=  -0.01650
 eps+pi 0.314934E+01  eps+2*pi 0.629093E+01

MaxIter =   4 c.s. =      0.00095740 rmsk=     0.00000000  Abs eps    0.10000000E-05  Rel eps    0.32076038E-13
Time Now =        68.7946  Delta time =         0.4760 End ScatStab

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.40000000E+01 eV (  0.14699730E+00 AU)
Time Now =        68.7979  Delta time =         0.0033 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = GG    1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
Number of partial waves (np) =     7
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     1
Maximum in the asymptotic region (lpasym) =   11
Number of partial waves in the asymptotic region (npasym) =    7
Number of orthogonality constraints (NOrthUse) =    0
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =   78
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   10
Higest l included in the K matrix (lna) =    4
Highest l used at large r (lpasym) =   11
Higest l used in the asymptotic potential (lpzb) =   22
Maximum L used in the homogeneous solution (LMaxHomo) =   11
Number of partial waves in the homogeneous solution (npHomo) =    7
Time Now =        68.8016  Delta time =         0.0037 Energy independent setup

Compute solution for E =    4.0000000000 eV
Found fege potential
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.44408921E-15 Asymp Coef   =  -0.10418507E-09 (eV Angs^(n))
 i =  2  lval =   2  1/r^n n =   3  StPot(RMax) =  0.33692038E-18 Asymp Moment =  -0.22665995E-15 (e Angs^(n-1))
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) =  0.24254356E-03 Asymp Moment =  -0.16316885E+00 (e Angs^(n-1))
 i =  4  lval =   4  1/r^n n =   5  StPot(RMax) = -0.13868901E-20 Asymp Moment =   0.15593887E-15 (e Angs^(n-1))
 i =  5  lval =   4  1/r^n n =   5  StPot(RMax) =  0.36070458E-20 Asymp Moment =  -0.40556828E-15 (e Angs^(n-1))
 i =  6  lval =   4  1/r^n n =   5  StPot(RMax) =  0.44248900E-05 Asymp Moment =  -0.49752489E+00 (e Angs^(n-1))
For potential     2
 i =  1  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.10187923E-15
 i =  2  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.10187923E-15
 i =  3  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.10187923E-15
 i =  4  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.10187922E-15
For potential     3
Number of asymptotic regions =      64
Final point in integration =   0.16629195E+03 Angstroms
Time Now =        69.2781  Delta time =         0.4764 End SolveHomo
      Final T matrix
     ROW  1
  ( 0.89179138E-02, 0.80190648E-04)
 eigenphases
  0.8918398E-02
 eigenphase sum 0.891840E-02  scattering length=  -0.01645
 eps+pi 0.315051E+01  eps+2*pi 0.629210E+01

MaxIter =   4 c.s. =      0.00095199 rmsk=     0.00000000  Abs eps    0.10000000E-05  Rel eps    0.92774152E-13
Time Now =        69.7539  Delta time =         0.4759 End ScatStab

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.50000000E+01 eV (  0.18374663E+00 AU)
Time Now =        69.7572  Delta time =         0.0033 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = GG    1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
Number of partial waves (np) =     7
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     1
Maximum in the asymptotic region (lpasym) =   11
Number of partial waves in the asymptotic region (npasym) =    7
Number of orthogonality constraints (NOrthUse) =    0
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =   78
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   10
Higest l included in the K matrix (lna) =    4
Highest l used at large r (lpasym) =   11
Higest l used in the asymptotic potential (lpzb) =   22
Maximum L used in the homogeneous solution (LMaxHomo) =   11
Number of partial waves in the homogeneous solution (npHomo) =    7
Time Now =        69.7609  Delta time =         0.0037 Energy independent setup

Compute solution for E =    5.0000000000 eV
Found fege potential
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.44408921E-15 Asymp Coef   =  -0.10418507E-09 (eV Angs^(n))
 i =  2  lval =   2  1/r^n n =   3  StPot(RMax) =  0.33692038E-18 Asymp Moment =  -0.22665995E-15 (e Angs^(n-1))
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) =  0.24254356E-03 Asymp Moment =  -0.16316885E+00 (e Angs^(n-1))
 i =  4  lval =   4  1/r^n n =   5  StPot(RMax) = -0.13868901E-20 Asymp Moment =   0.15593887E-15 (e Angs^(n-1))
 i =  5  lval =   4  1/r^n n =   5  StPot(RMax) =  0.36070458E-20 Asymp Moment =  -0.40556828E-15 (e Angs^(n-1))
 i =  6  lval =   4  1/r^n n =   5  StPot(RMax) =  0.44248900E-05 Asymp Moment =  -0.49752489E+00 (e Angs^(n-1))
For potential     2
 i =  1  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.99108749E-16
 i =  2  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.99108746E-16
 i =  3  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.99108739E-16
 i =  4  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.99108730E-16
For potential     3
Number of asymptotic regions =      66
Final point in integration =   0.15437128E+03 Angstroms
Time Now =        70.2373  Delta time =         0.4765 End SolveHomo
      Final T matrix
     ROW  1
  ( 0.99729674E-02, 0.10022386E-03)
 eigenphases
  0.9973644E-02
 eigenphase sum 0.997364E-02  scattering length=  -0.01645
 eps+pi 0.315157E+01  eps+2*pi 0.629316E+01

MaxIter =   4 c.s. =      0.00095248 rmsk=     0.00000000  Abs eps    0.10000000E-05  Rel eps    0.20679415E-12
Time Now =        70.7137  Delta time =         0.4763 End ScatStab

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.60000000E+01 eV (  0.22049596E+00 AU)
Time Now =        70.7169  Delta time =         0.0033 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = GG    1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
Number of partial waves (np) =     7
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     1
Maximum in the asymptotic region (lpasym) =   11
Number of partial waves in the asymptotic region (npasym) =    7
Number of orthogonality constraints (NOrthUse) =    0
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =   78
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   10
Higest l included in the K matrix (lna) =    4
Highest l used at large r (lpasym) =   11
Higest l used in the asymptotic potential (lpzb) =   22
Maximum L used in the homogeneous solution (LMaxHomo) =   11
Number of partial waves in the homogeneous solution (npHomo) =    7
Time Now =        70.7206  Delta time =         0.0037 Energy independent setup

Compute solution for E =    6.0000000000 eV
Found fege potential
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.44408921E-15 Asymp Coef   =  -0.10418507E-09 (eV Angs^(n))
 i =  2  lval =   2  1/r^n n =   3  StPot(RMax) =  0.33692038E-18 Asymp Moment =  -0.22665995E-15 (e Angs^(n-1))
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) =  0.24254356E-03 Asymp Moment =  -0.16316885E+00 (e Angs^(n-1))
 i =  4  lval =   4  1/r^n n =   5  StPot(RMax) = -0.13868901E-20 Asymp Moment =   0.15593887E-15 (e Angs^(n-1))
 i =  5  lval =   4  1/r^n n =   5  StPot(RMax) =  0.36070458E-20 Asymp Moment =  -0.40556828E-15 (e Angs^(n-1))
 i =  6  lval =   4  1/r^n n =   5  StPot(RMax) =  0.44248900E-05 Asymp Moment =  -0.49752489E+00 (e Angs^(n-1))
For potential     2
 i =  1  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.61831508E-16
 i =  2  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.61831504E-16
 i =  3  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.61831497E-16
 i =  4  exps = -0.72837499E+02 -0.20000000E+01  stpote = -0.61831487E-16
For potential     3
Number of asymptotic regions =      68
Final point in integration =   0.14526850E+03 Angstroms
Time Now =        71.1984  Delta time =         0.4778 End SolveHomo
      Final T matrix
     ROW  1
  ( 0.10967062E-01, 0.12111943E-03)
 eigenphases
  0.1096796E-01
 eigenphase sum 0.109680E-01  scattering length=  -0.01652
 eps+pi 0.315256E+01  eps+2*pi 0.629415E+01

MaxIter =   4 c.s. =      0.00095988 rmsk=     0.00000000  Abs eps    0.10000000E-05  Rel eps    0.39313241E-12
Time Now =        71.6755  Delta time =         0.4771 End ScatStab
+ Data Record ScatContSym - 'GU'

+ Command Scat
+

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.30000000E+01 eV (  0.11024798E+00 AU)
Time Now =        71.6788  Delta time =         0.0033 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = GU    1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
No asymptotic partial waves with this value of LMaxK

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.40000000E+01 eV (  0.14699730E+00 AU)
Time Now =        71.6829  Delta time =         0.0041 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = GU    1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
No asymptotic partial waves with this value of LMaxK

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.50000000E+01 eV (  0.18374663E+00 AU)
Time Now =        71.6869  Delta time =         0.0040 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = GU    1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
No asymptotic partial waves with this value of LMaxK

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.60000000E+01 eV (  0.22049596E+00 AU)
Time Now =        71.6910  Delta time =         0.0040 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = GU    1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
No asymptotic partial waves with this value of LMaxK
+ Data Record ScatContSym - 'A2G'

+ Command Scat
+

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.30000000E+01 eV (  0.11024798E+00 AU)
Time Now =        71.6950  Delta time =         0.0041 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = A2G   1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
No asymptotic partial waves with this value of LMaxK

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.40000000E+01 eV (  0.14699730E+00 AU)
Time Now =        71.6990  Delta time =         0.0040 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = A2G   1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
No asymptotic partial waves with this value of LMaxK

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.50000000E+01 eV (  0.18374663E+00 AU)
Time Now =        71.7031  Delta time =         0.0040 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = A2G   1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
No asymptotic partial waves with this value of LMaxK

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.60000000E+01 eV (  0.22049596E+00 AU)
Time Now =        71.7071  Delta time =         0.0040 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = A2G   1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
No asymptotic partial waves with this value of LMaxK
+ Data Record ScatContSym - 'A2U'

+ Command Scat
+

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.30000000E+01 eV (  0.11024798E+00 AU)
Time Now =        71.7112  Delta time =         0.0041 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = A2U   1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
No asymptotic partial waves with this value of LMaxK

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.40000000E+01 eV (  0.14699730E+00 AU)
Time Now =        71.7152  Delta time =         0.0040 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = A2U   1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
No asymptotic partial waves with this value of LMaxK

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.50000000E+01 eV (  0.18374663E+00 AU)
Time Now =        71.7192  Delta time =         0.0040 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = A2U   1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
No asymptotic partial waves with this value of LMaxK

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.60000000E+01 eV (  0.22049596E+00 AU)
Time Now =        71.7232  Delta time =         0.0040 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = A2U   1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
No asymptotic partial waves with this value of LMaxK
+ Data Record ScatContSym - 'B1G'

+ Command Scat
+

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.30000000E+01 eV (  0.11024798E+00 AU)
Time Now =        71.7273  Delta time =         0.0041 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = B1G   1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
No asymptotic partial waves with this value of LMaxK

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.40000000E+01 eV (  0.14699730E+00 AU)
Time Now =        71.7313  Delta time =         0.0040 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = B1G   1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
No asymptotic partial waves with this value of LMaxK

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.50000000E+01 eV (  0.18374663E+00 AU)
Time Now =        71.7353  Delta time =         0.0040 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = B1G   1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
No asymptotic partial waves with this value of LMaxK

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.60000000E+01 eV (  0.22049596E+00 AU)
Time Now =        71.7393  Delta time =         0.0040 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = B1G   1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
No asymptotic partial waves with this value of LMaxK
+ Data Record ScatContSym - 'B1U'

+ Command Scat
+

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.30000000E+01 eV (  0.11024798E+00 AU)
Time Now =        71.7433  Delta time =         0.0040 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = B1U   1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
No asymptotic partial waves with this value of LMaxK

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.40000000E+01 eV (  0.14699730E+00 AU)
Time Now =        71.7474  Delta time =         0.0040 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = B1U   1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
No asymptotic partial waves with this value of LMaxK

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.50000000E+01 eV (  0.18374663E+00 AU)
Time Now =        71.7514  Delta time =         0.0040 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = B1U   1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
No asymptotic partial waves with this value of LMaxK

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.60000000E+01 eV (  0.22049596E+00 AU)
Time Now =        71.7554  Delta time =         0.0040 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = B1U   1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
No asymptotic partial waves with this value of LMaxK
+ Data Record ScatContSym - 'B2G'

+ Command Scat
+

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.30000000E+01 eV (  0.11024798E+00 AU)
Time Now =        71.7595  Delta time =         0.0041 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = B2G   1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
No asymptotic partial waves with this value of LMaxK

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.40000000E+01 eV (  0.14699730E+00 AU)
Time Now =        71.7635  Delta time =         0.0040 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = B2G   1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
No asymptotic partial waves with this value of LMaxK

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.50000000E+01 eV (  0.18374663E+00 AU)
Time Now =        71.7675  Delta time =         0.0040 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = B2G   1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
No asymptotic partial waves with this value of LMaxK

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.60000000E+01 eV (  0.22049596E+00 AU)
Time Now =        71.7715  Delta time =         0.0040 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = B2G   1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
No asymptotic partial waves with this value of LMaxK
+ Data Record ScatContSym - 'B2U'

+ Command Scat
+

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.30000000E+01 eV (  0.11024798E+00 AU)
Time Now =        71.7755  Delta time =         0.0040 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = B2U   1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
No asymptotic partial waves with this value of LMaxK

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.40000000E+01 eV (  0.14699730E+00 AU)
Time Now =        71.7795  Delta time =         0.0040 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = B2U   1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
No asymptotic partial waves with this value of LMaxK

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.50000000E+01 eV (  0.18374663E+00 AU)
Time Now =        71.7836  Delta time =         0.0040 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = B2U   1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
No asymptotic partial waves with this value of LMaxK

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.60000000E+01 eV (  0.22049596E+00 AU)
Time Now =        71.7876  Delta time =         0.0040 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = B2U   1
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    48
No asymptotic partial waves with this value of LMaxK

+ Command TotalCrossSection
+
Using LMaxK     4
Continuum Symmetry SG -
        E (eV)      XS(angs^2)    EPS(radians)
       3.000000      12.147185      -1.070534
       4.000000      10.350015      -1.199980
       5.000000       8.905712      -1.305366
       6.000000       7.733559      -1.395395
Continuum Symmetry SU -
        E (eV)      XS(angs^2)    EPS(radians)
       3.000000       2.045379      -0.374215
       4.000000       2.492996      -0.481287
       5.000000       2.821471      -0.578704
       6.000000       3.050533      -0.667049
Continuum Symmetry PG -
        E (eV)      XS(angs^2)    EPS(radians)
       3.000000       1.812948       0.338935
       4.000000      11.899771       1.488854
       5.000000       5.600341       2.265129
       6.000000       3.264520       2.441570
Continuum Symmetry PU -
        E (eV)      XS(angs^2)    EPS(radians)
       3.000000       0.560874      -0.194013
       4.000000       0.789486      -0.264250
       5.000000       0.982317      -0.328258
       6.000000       1.139839      -0.386000
Continuum Symmetry DG -
        E (eV)      XS(angs^2)    EPS(radians)
       3.000000       0.028030       0.039720
       4.000000       0.047263       0.060580
       5.000000       0.073970       0.085739
       6.000000       0.107897       0.114461
Continuum Symmetry DU -
        E (eV)      XS(angs^2)    EPS(radians)
       3.000000       0.000061       0.001954
       4.000000       0.000177       0.003841
       5.000000       0.000415       0.006584
       6.000000       0.000839       0.010253
Continuum Symmetry FG -
        E (eV)      XS(angs^2)    EPS(radians)
       3.000000       0.000083       0.002282
       4.000000       0.000094       0.002798
       5.000000       0.000108       0.003356
       6.000000       0.000127       0.003986
Continuum Symmetry FU -
        E (eV)      XS(angs^2)    EPS(radians)
       3.000000       0.002421       0.012316
       4.000000       0.002619       0.014791
       5.000000       0.002917       0.017454
       6.000000       0.003321       0.020401
Continuum Symmetry GG -
        E (eV)      XS(angs^2)    EPS(radians)
       3.000000       0.000957       0.007745
       4.000000       0.000952       0.008918
       5.000000       0.000952       0.009974
       6.000000       0.000960       0.010968
Continuum Symmetry GU -
        E (eV)      XS(angs^2)    EPS(radians)
       3.000000       0.000000       0.000000
       4.000000       0.000000       0.000000
       5.000000       0.000000       0.000000
       6.000000       0.000000       0.000000
Continuum Symmetry A2G -
        E (eV)      XS(angs^2)    EPS(radians)
       3.000000       0.000000       0.000000
       4.000000       0.000000       0.000000
       5.000000       0.000000       0.000000
       6.000000       0.000000       0.000000
Continuum Symmetry A2U -
        E (eV)      XS(angs^2)    EPS(radians)
       3.000000       0.000000       0.000000
       4.000000       0.000000       0.000000
       5.000000       0.000000       0.000000
       6.000000       0.000000       0.000000
Continuum Symmetry B1G -
        E (eV)      XS(angs^2)    EPS(radians)
       3.000000       0.000000       0.000000
       4.000000       0.000000       0.000000
       5.000000       0.000000       0.000000
       6.000000       0.000000       0.000000
Continuum Symmetry B1U -
        E (eV)      XS(angs^2)    EPS(radians)
       3.000000       0.000000       0.000000
       4.000000       0.000000       0.000000
       5.000000       0.000000       0.000000
       6.000000       0.000000       0.000000
Continuum Symmetry B2G -
        E (eV)      XS(angs^2)    EPS(radians)
       3.000000       0.000000       0.000000
       4.000000       0.000000       0.000000
       5.000000       0.000000       0.000000
       6.000000       0.000000       0.000000
Continuum Symmetry B2U -
        E (eV)      XS(angs^2)    EPS(radians)
       3.000000       0.000000       0.000000
       4.000000       0.000000       0.000000
       5.000000       0.000000       0.000000
       6.000000       0.000000       0.000000
Largest value of LMaxK found    4

 Total Cross Sections

 Energy      Total Cross Section
   3.00000    19.00331
   4.00000    38.32373
   5.00000    25.04922
   6.00000    19.81910

+ Command EDCS
+
Using       4 energies from T-matrices
All symmetries found for E =       3.000000 eV

----------------------------------------------------------------------
EDCS - differential cross section program
----------------------------------------------------------------------

 Title -
 Maximum l to use from k matrices (lmax) =    4
Minimum l to compute in the expansion of the DCS (lbigl) =    0
Maximum l to use in the expansion of the DCS (lbig) =    8
Unit to write DCS in plot format (iuplt) =    0
Number of angles at which to compute the DCS (nang) =  181
Print flag (iprint) =    0
Energy to compute the EDCS at (eV) =      3.00000000


  Energy (eV)= 3.0000      Energy (ryd)= 0.2204960  xk= 0.4695700


 AL coefficients
        -1     0.30000000000000E+01
         0     0.54002913438223E+01
         1     0.19931414138368E+01
         2     0.16076031775174E+01
         3    -0.23965935112208E+01
         4     0.13515841739418E+01
         5     0.44259440913313E-02
         6    -0.15565819257394E-01
         7     0.42375699108501E-02
         8     0.17305096918619E-02

For comparison
        -1        3.00000     alcoef
         0        5.40029     alcoef
         1        1.99314     alcoef
         2        1.60760     alcoef
         3       -2.39659     alcoef
         4        1.35158     alcoef
         5        0.00443     alcoef
         6       -0.01557     alcoef
         7        0.00424     alcoef
         8        0.00173     alcoef
 Total Cross Section (Angstrom^2) =  0.1900331281E+02
 Momentum Transfer Cross Section (Angstrom^2) =  0.1666539637E+02
 Differential Cross Section
   Ang   Cross Section (Angstrom^2)
     0.0    0.2226466091E+01
     1.0    0.2226215719E+01
     2.0    0.2225465830E+01
     3.0    0.2224220099E+01
     4.0    0.2222484624E+01
     5.0    0.2220267882E+01
     6.0    0.2217580670E+01
     7.0    0.2214436032E+01
     8.0    0.2210849168E+01
     9.0    0.2206837330E+01
    10.0    0.2202419699E+01
    11.0    0.2197617257E+01
    12.0    0.2192452640E+01
    13.0    0.2186949979E+01
    14.0    0.2181134738E+01
    15.0    0.2175033536E+01
    16.0    0.2168673963E+01
    17.0    0.2162084388E+01
    18.0    0.2155293766E+01
    19.0    0.2148331435E+01
    20.0    0.2141226914E+01
    21.0    0.2134009697E+01
    22.0    0.2126709050E+01
    23.0    0.2119353803E+01
    24.0    0.2111972153E+01
    25.0    0.2104591460E+01
    26.0    0.2097238057E+01
    27.0    0.2089937060E+01
    28.0    0.2082712186E+01
    29.0    0.2075585584E+01
    30.0    0.2068577663E+01
    31.0    0.2061706946E+01
    32.0    0.2054989919E+01
    33.0    0.2048440902E+01
    34.0    0.2042071930E+01
    35.0    0.2035892643E+01
    36.0    0.2029910192E+01
    37.0    0.2024129163E+01
    38.0    0.2018551507E+01
    39.0    0.2013176494E+01
    40.0    0.2008000673E+01
    41.0    0.2003017854E+01
    42.0    0.1998219107E+01
    43.0    0.1993592766E+01
    44.0    0.1989124463E+01
    45.0    0.1984797167E+01
    46.0    0.1980591241E+01
    47.0    0.1976484522E+01
    48.0    0.1972452406E+01
    49.0    0.1968467950E+01
    50.0    0.1964502001E+01
    51.0    0.1960523320E+01
    52.0    0.1956498735E+01
    53.0    0.1952393306E+01
    54.0    0.1948170492E+01
    55.0    0.1943792348E+01
    56.0    0.1939219719E+01
    57.0    0.1934412452E+01
    58.0    0.1929329619E+01
    59.0    0.1923929751E+01
    60.0    0.1918171070E+01
    61.0    0.1912011745E+01
    62.0    0.1905410147E+01
    63.0    0.1898325103E+01
    64.0    0.1890716169E+01
    65.0    0.1882543896E+01
    66.0    0.1873770099E+01
    67.0    0.1864358136E+01
    68.0    0.1854273173E+01
    69.0    0.1843482458E+01
    70.0    0.1831955585E+01
    71.0    0.1819664763E+01
    72.0    0.1806585061E+01
    73.0    0.1792694666E+01
    74.0    0.1777975117E+01
    75.0    0.1762411533E+01
    76.0    0.1745992833E+01
    77.0    0.1728711931E+01
    78.0    0.1710565928E+01
    79.0    0.1691556280E+01
    80.0    0.1671688946E+01
    81.0    0.1650974527E+01
    82.0    0.1629428368E+01
    83.0    0.1607070656E+01
    84.0    0.1583926479E+01
    85.0    0.1560025871E+01
    86.0    0.1535403827E+01
    87.0    0.1510100297E+01
    88.0    0.1484160149E+01
    89.0    0.1457633106E+01
    90.0    0.1430573663E+01
    91.0    0.1403040963E+01
    92.0    0.1375098663E+01
    93.0    0.1346814757E+01
    94.0    0.1318261384E+01
    95.0    0.1289514607E+01
    96.0    0.1260654160E+01
    97.0    0.1231763184E+01
    98.0    0.1202927926E+01
    99.0    0.1174237424E+01
   100.0    0.1145783172E+01
   101.0    0.1117658758E+01
   102.0    0.1089959491E+01
   103.0    0.1062782013E+01
   104.0    0.1036223892E+01
   105.0    0.1010383203E+01
   106.0    0.9853581072E+00
   107.0    0.9612464129E+00
   108.0    0.9381451370E+00
   109.0    0.9161500616E+00
   110.0    0.8953552895E+00
   111.0    0.8758528009E+00
   112.0    0.8577320135E+00
   113.0    0.8410793491E+00
   114.0    0.8259778073E+00
   115.0    0.8125065504E+00
   116.0    0.8007405004E+00
   117.0    0.7907499507E+00
   118.0    0.7826001939E+00
   119.0    0.7763511696E+00
   120.0    0.7720571304E+00
   121.0    0.7697663322E+00
   122.0    0.7695207465E+00
   123.0    0.7713557984E+00
   124.0    0.7753001318E+00
   125.0    0.7813754006E+00
   126.0    0.7895960900E+00
   127.0    0.7999693669E+00
   128.0    0.8124949602E+00
   129.0    0.8271650723E+00
   130.0    0.8439643218E+00
   131.0    0.8628697181E+00
   132.0    0.8838506667E+00
   133.0    0.9068690075E+00
   134.0    0.9318790832E+00
   135.0    0.9588278399E+00
   136.0    0.9876549581E+00
   137.0    0.1018293013E+01
   138.0    0.1050667666E+01
   139.0    0.1084697883E+01
   140.0    0.1120296182E+01
   141.0    0.1157368904E+01
   142.0    0.1195816515E+01
   143.0    0.1235533926E+01
   144.0    0.1276410840E+01
   145.0    0.1318332121E+01
   146.0    0.1361178175E+01
   147.0    0.1404825364E+01
   148.0    0.1449146421E+01
   149.0    0.1494010891E+01
   150.0    0.1539285581E+01
   151.0    0.1584835020E+01
   152.0    0.1630521935E+01
   153.0    0.1676207729E+01
   154.0    0.1721752966E+01
   155.0    0.1767017863E+01
   156.0    0.1811862783E+01
   157.0    0.1856148730E+01
   158.0    0.1899737836E+01
   159.0    0.1942493857E+01
   160.0    0.1984282650E+01
   161.0    0.2024972658E+01
   162.0    0.2064435373E+01
   163.0    0.2102545795E+01
   164.0    0.2139182883E+01
   165.0    0.2174229981E+01
   166.0    0.2207575243E+01
   167.0    0.2239112026E+01
   168.0    0.2268739279E+01
   169.0    0.2296361902E+01
   170.0    0.2321891086E+01
   171.0    0.2345244637E+01
   172.0    0.2366347268E+01
   173.0    0.2385130869E+01
   174.0    0.2401534754E+01
   175.0    0.2415505880E+01
   176.0    0.2426999037E+01
   177.0    0.2435977008E+01
   178.0    0.2442410711E+01
   179.0    0.2446279293E+01
   180.0    0.2447570216E+01
Time Now =        71.7938  Delta time =         0.0062 End EDCS
All symmetries found for E =       4.000000 eV

----------------------------------------------------------------------
EDCS - differential cross section program
----------------------------------------------------------------------

 Title -
 Maximum l to use from k matrices (lmax) =    4
Minimum l to compute in the expansion of the DCS (lbigl) =    0
Maximum l to use in the expansion of the DCS (lbig) =    8
Unit to write DCS in plot format (iuplt) =    0
Number of angles at which to compute the DCS (nang) =  181
Print flag (iprint) =    0
Energy to compute the EDCS at (eV) =      4.00000000


  Energy (eV)= 4.0000      Energy (ryd)= 0.2939946  xk= 0.5422127


 AL coefficients
        -1     0.40000000000000E+01
         0     0.10890696669709E+02
         1     0.52726615590013E+01
         2     0.16569611477516E+02
         3     0.18875819925437E+01
         4     0.79712541042382E+01
         5     0.30151976882809E-01
         6     0.17447451821058E-01
         7     0.40270587747124E-02
         8     0.17037954995614E-02

For comparison
        -1        4.00000     alcoef
         0       10.89070     alcoef
         1        5.27266     alcoef
         2       16.56961     alcoef
         3        1.88758     alcoef
         4        7.97125     alcoef
         5        0.03015     alcoef
         6        0.01745     alcoef
         7        0.00403     alcoef
         8        0.00170     alcoef
 Total Cross Section (Angstrom^2) =  0.3832373151E+02
 Momentum Transfer Cross Section (Angstrom^2) =  0.3213900119E+02
 Differential Cross Section
   Ang   Cross Section (Angstrom^2)
     0.0    0.1194185428E+02
     1.0    0.1193558570E+02
     2.0    0.1191679924E+02
     3.0    0.1188555268E+02
     4.0    0.1184194204E+02
     5.0    0.1178610118E+02
     6.0    0.1171820122E+02
     7.0    0.1163844985E+02
     8.0    0.1154709040E+02
     9.0    0.1144440085E+02
    10.0    0.1133069267E+02
    11.0    0.1120630946E+02
    12.0    0.1107162554E+02
    13.0    0.1092704441E+02
    14.0    0.1077299700E+02
    15.0    0.1060993993E+02
    16.0    0.1043835361E+02
    17.0    0.1025874022E+02
    18.0    0.1007162170E+02
    19.0    0.9877537561E+01
    20.0    0.9677042717E+01
    21.0    0.9470705227E+01
    22.0    0.9259104003E+01
    23.0    0.9042826493E+01
    24.0    0.8822466344E+01
    25.0    0.8598621053E+01
    26.0    0.8371889628E+01
    27.0    0.8142870260E+01
    28.0    0.7912158014E+01
    29.0    0.7680342564E+01
    30.0    0.7448005969E+01
    31.0    0.7215720501E+01
    32.0    0.6984046541E+01
    33.0    0.6753530548E+01
    34.0    0.6524703113E+01
    35.0    0.6298077093E+01
    36.0    0.6074145860E+01
    37.0    0.5853381641E+01
    38.0    0.5636233977E+01
    39.0    0.5423128302E+01
    40.0    0.5214464640E+01
    41.0    0.5010616438E+01
    42.0    0.4811929528E+01
    43.0    0.4618721224E+01
    44.0    0.4431279567E+01
    45.0    0.4249862701E+01
    46.0    0.4074698403E+01
    47.0    0.3905983750E+01
    48.0    0.3743884938E+01
    49.0    0.3588537237E+01
    50.0    0.3440045099E+01
    51.0    0.3298482401E+01
    52.0    0.3163892830E+01
    53.0    0.3036290405E+01
    54.0    0.2915660130E+01
    55.0    0.2801958781E+01
    56.0    0.2695115807E+01
    57.0    0.2595034362E+01
    58.0    0.2501592442E+01
    59.0    0.2414644128E+01
    60.0    0.2334020935E+01
    61.0    0.2259533249E+01
    62.0    0.2190971852E+01
    63.0    0.2128109520E+01
    64.0    0.2070702692E+01
    65.0    0.2018493206E+01
    66.0    0.1971210071E+01
    67.0    0.1928571299E+01
    68.0    0.1890285756E+01
    69.0    0.1856055047E+01
    70.0    0.1825575409E+01
    71.0    0.1798539611E+01
    72.0    0.1774638850E+01
    73.0    0.1753564635E+01
    74.0    0.1735010642E+01
    75.0    0.1718674541E+01
    76.0    0.1704259781E+01
    77.0    0.1691477323E+01
    78.0    0.1680047317E+01
    79.0    0.1669700708E+01
    80.0    0.1660180767E+01
    81.0    0.1651244545E+01
    82.0    0.1642664230E+01
    83.0    0.1634228414E+01
    84.0    0.1625743248E+01
    85.0    0.1617033502E+01
    86.0    0.1607943499E+01
    87.0    0.1598337939E+01
    88.0    0.1588102596E+01
    89.0    0.1577144896E+01
    90.0    0.1565394359E+01
    91.0    0.1552802916E+01
    92.0    0.1539345098E+01
    93.0    0.1525018082E+01
    94.0    0.1509841615E+01
    95.0    0.1493857806E+01
    96.0    0.1477130776E+01
    97.0    0.1459746200E+01
    98.0    0.1441810702E+01
    99.0    0.1423451142E+01
   100.0    0.1404813781E+01
   101.0    0.1386063329E+01
   102.0    0.1367381887E+01
   103.0    0.1348967783E+01
   104.0    0.1331034317E+01
   105.0    0.1313808407E+01
   106.0    0.1297529161E+01
   107.0    0.1282446360E+01
   108.0    0.1268818892E+01
   109.0    0.1256913105E+01
   110.0    0.1247001127E+01
   111.0    0.1239359136E+01
   112.0    0.1234265590E+01
   113.0    0.1231999452E+01
   114.0    0.1232838376E+01
   115.0    0.1237056910E+01
   116.0    0.1244924689E+01
   117.0    0.1256704647E+01
   118.0    0.1272651251E+01
   119.0    0.1293008767E+01
   120.0    0.1318009568E+01
   121.0    0.1347872491E+01
   122.0    0.1382801252E+01
   123.0    0.1422982933E+01
   124.0    0.1468586536E+01
   125.0    0.1519761623E+01
   126.0    0.1576637055E+01
   127.0    0.1639319807E+01
   128.0    0.1707893909E+01
   129.0    0.1782419479E+01
   130.0    0.1862931878E+01
   131.0    0.1949440984E+01
   132.0    0.2041930581E+01
   133.0    0.2140357887E+01
   134.0    0.2244653201E+01
   135.0    0.2354719687E+01
   136.0    0.2470433288E+01
   137.0    0.2591642779E+01
   138.0    0.2718169951E+01
   139.0    0.2849809931E+01
   140.0    0.2986331636E+01
   141.0    0.3127478357E+01
   142.0    0.3272968476E+01
   143.0    0.3422496310E+01
   144.0    0.3575733072E+01
   145.0    0.3732327961E+01
   146.0    0.3891909359E+01
   147.0    0.4054086142E+01
   148.0    0.4218449095E+01
   149.0    0.4384572420E+01
   150.0    0.4552015336E+01
   151.0    0.4720323768E+01
   152.0    0.4889032106E+01
   153.0    0.5057665030E+01
   154.0    0.5225739401E+01
   155.0    0.5392766194E+01
   156.0    0.5558252484E+01
   157.0    0.5721703450E+01
   158.0    0.5882624412E+01
   159.0    0.6040522878E+01
   160.0    0.6194910596E+01
   161.0    0.6345305594E+01
   162.0    0.6491234213E+01
   163.0    0.6632233108E+01
   164.0    0.6767851217E+01
   165.0    0.6897651679E+01
   166.0    0.7021213713E+01
   167.0    0.7138134414E+01
   168.0    0.7248030496E+01
   169.0    0.7350539942E+01
   170.0    0.7445323576E+01
   171.0    0.7532066529E+01
   172.0    0.7610479613E+01
   173.0    0.7680300578E+01
   174.0    0.7741295257E+01
   175.0    0.7793258590E+01
   176.0    0.7836015517E+01
   177.0    0.7869421752E+01
   178.0    0.7893364408E+01
   179.0    0.7907762497E+01
   180.0    0.7912567283E+01
Time Now =        71.7950  Delta time =         0.0012 End EDCS
All symmetries found for E =       5.000000 eV

----------------------------------------------------------------------
EDCS - differential cross section program
----------------------------------------------------------------------

 Title -
 Maximum l to use from k matrices (lmax) =    4
Minimum l to compute in the expansion of the DCS (lbigl) =    0
Maximum l to use in the expansion of the DCS (lbig) =    8
Unit to write DCS in plot format (iuplt) =    0
Number of angles at which to compute the DCS (nang) =  181
Print flag (iprint) =    0
Energy to compute the EDCS at (eV) =      5.00000000


  Energy (eV)= 5.0000      Energy (ryd)= 0.3674933  xk= 0.6062122


 AL coefficients
        -1     0.50000000000000E+01
         0     0.71183959670691E+01
         1     0.70887715177136E+01
         2     0.10535111775026E+02
         3     0.47375001124242E+01
         4     0.33727857190740E+01
         5    -0.27881610374674E-01
         6     0.45966737064090E-01
         7     0.38104050782870E-02
         8     0.17109957332432E-02

For comparison
        -1        5.00000     alcoef
         0        7.11840     alcoef
         1        7.08877     alcoef
         2       10.53511     alcoef
         3        4.73750     alcoef
         4        3.37279     alcoef
         5       -0.02788     alcoef
         6        0.04597     alcoef
         7        0.00381     alcoef
         8        0.00171     alcoef
 Total Cross Section (Angstrom^2) =  0.2504922358E+02
 Momentum Transfer Cross Section (Angstrom^2) =  0.1673423130E+02
 Differential Cross Section
   Ang   Cross Section (Angstrom^2)
     0.0    0.9206265633E+01
     1.0    0.9201934887E+01
     2.0    0.9188954237E+01
     3.0    0.9167358406E+01
     4.0    0.9137205117E+01
     5.0    0.9098574861E+01
     6.0    0.9051570589E+01
     7.0    0.8996317306E+01
     8.0    0.8932961587E+01
     9.0    0.8861671008E+01
    10.0    0.8782633495E+01
    11.0    0.8696056597E+01
    12.0    0.8602166695E+01
    13.0    0.8501208130E+01
    14.0    0.8393442269E+01
    15.0    0.8279146523E+01
    16.0    0.8158613292E+01
    17.0    0.8032148874E+01
    18.0    0.7900072325E+01
    19.0    0.7762714276E+01
    20.0    0.7620415722E+01
    21.0    0.7473526779E+01
    22.0    0.7322405425E+01
    23.0    0.7167416216E+01
    24.0    0.7008928994E+01
    25.0    0.6847317599E+01
    26.0    0.6682958565E+01
    27.0    0.6516229839E+01
    28.0    0.6347509498E+01
    29.0    0.6177174492E+01
    30.0    0.6005599409E+01
    31.0    0.5833155256E+01
    32.0    0.5660208287E+01
    33.0    0.5487118855E+01
    34.0    0.5314240312E+01
    35.0    0.5141917947E+01
    36.0    0.4970487980E+01
    37.0    0.4800276596E+01
    38.0    0.4631599044E+01
    39.0    0.4464758790E+01
    40.0    0.4300046723E+01
    41.0    0.4137740434E+01
    42.0    0.3978103550E+01
    43.0    0.3821385137E+01
    44.0    0.3667819170E+01
    45.0    0.3517624066E+01
    46.0    0.3371002291E+01
    47.0    0.3228140031E+01
    48.0    0.3089206937E+01
    49.0    0.2954355926E+01
    50.0    0.2823723070E+01
    51.0    0.2697427531E+01
    52.0    0.2575571577E+01
    53.0    0.2458240655E+01
    54.0    0.2345503535E+01
    55.0    0.2237412505E+01
    56.0    0.2134003639E+01
    57.0    0.2035297110E+01
    58.0    0.1941297574E+01
    59.0    0.1851994589E+01
    60.0    0.1767363103E+01
    61.0    0.1687363978E+01
    62.0    0.1611944563E+01
    63.0    0.1541039312E+01
    64.0    0.1474570434E+01
    65.0    0.1412448589E+01
    66.0    0.1354573609E+01
    67.0    0.1300835250E+01
    68.0    0.1251113970E+01
    69.0    0.1205281731E+01
    70.0    0.1163202820E+01
    71.0    0.1124734677E+01
    72.0    0.1089728746E+01
    73.0    0.1058031330E+01
    74.0    0.1029484441E+01
    75.0    0.1003926664E+01
    76.0    0.9811940112E+00
    77.0    0.9611207654E+00
    78.0    0.9435403212E+00
    79.0    0.9282860066E+00
    80.0    0.9151918890E+00
    81.0    0.9040935607E+00
    82.0    0.8948288999E+00
    83.0    0.8872388053E+00
    84.0    0.8811678999E+00
    85.0    0.8764652032E+00
    86.0    0.8729847662E+00
    87.0    0.8705862700E+00
    88.0    0.8691355828E+00
    89.0    0.8685052748E+00
    90.0    0.8685750884E+00
    91.0    0.8692323624E+00
    92.0    0.8703724079E+00
    93.0    0.8718988354E+00
    94.0    0.8737238312E+00
    95.0    0.8757683832E+00
    96.0    0.8779624544E+00
    97.0    0.8802451049E+00
    98.0    0.8825645607E+00
    99.0    0.8848782316E+00
   100.0    0.8871526761E+00
   101.0    0.8893635158E+00
   102.0    0.8914952994E+00
   103.0    0.8935413172E+00
   104.0    0.8955033680E+00
   105.0    0.8973914796E+00
   106.0    0.8992235842E+00
   107.0    0.9010251518E+00
   108.0    0.9028287830E+00
   109.0    0.9046737636E+00
   110.0    0.9066055841E+00
   111.0    0.9086754260E+00
   112.0    0.9109396184E+00
   113.0    0.9134590683E+00
   114.0    0.9162986668E+00
   115.0    0.9195266749E+00
   116.0    0.9232140928E+00
   117.0    0.9274340154E+00
   118.0    0.9322609779E+00
   119.0    0.9377702952E+00
   120.0    0.9440373988E+00
   121.0    0.9511371740E+00
   122.0    0.9591433020E+00
   123.0    0.9681276107E+00
   124.0    0.9781594364E+00
   125.0    0.9893050013E+00
   126.0    0.1001626810E+01
   127.0    0.1015183067E+01
   128.0    0.1030027121E+01
   129.0    0.1046206939E+01
   130.0    0.1063764607E+01
   131.0    0.1082735868E+01
   132.0    0.1103149704E+01
   133.0    0.1125027941E+01
   134.0    0.1148384915E+01
   135.0    0.1173227168E+01
   136.0    0.1199553195E+01
   137.0    0.1227353242E+01
   138.0    0.1256609143E+01
   139.0    0.1287294220E+01
   140.0    0.1319373222E+01
   141.0    0.1352802326E+01
   142.0    0.1387529176E+01
   143.0    0.1423492992E+01
   144.0    0.1460624713E+01
   145.0    0.1498847203E+01
   146.0    0.1538075500E+01
   147.0    0.1578217120E+01
   148.0    0.1619172404E+01
   149.0    0.1660834910E+01
   150.0    0.1703091854E+01
   151.0    0.1745824590E+01
   152.0    0.1788909127E+01
   153.0    0.1832216687E+01
   154.0    0.1875614290E+01
   155.0    0.1918965376E+01
   156.0    0.1962130451E+01
   157.0    0.2004967756E+01
   158.0    0.2047333951E+01
   159.0    0.2089084826E+01
   160.0    0.2130076012E+01
   161.0    0.2170163707E+01
   162.0    0.2209205397E+01
   163.0    0.2247060587E+01
   164.0    0.2283591521E+01
   165.0    0.2318663886E+01
   166.0    0.2352147515E+01
   167.0    0.2383917066E+01
   168.0    0.2413852672E+01
   169.0    0.2441840582E+01
   170.0    0.2467773753E+01
   171.0    0.2491552423E+01
   172.0    0.2513084641E+01
   173.0    0.2532286757E+01
   174.0    0.2549083870E+01
   175.0    0.2563410230E+01
   176.0    0.2575209590E+01
   177.0    0.2584435512E+01
   178.0    0.2591051612E+01
   179.0    0.2595031764E+01
   180.0    0.2596360233E+01
Time Now =        71.7962  Delta time =         0.0012 End EDCS
All symmetries found for E =       6.000000 eV

----------------------------------------------------------------------
EDCS - differential cross section program
----------------------------------------------------------------------

 Title -
 Maximum l to use from k matrices (lmax) =    4
Minimum l to compute in the expansion of the DCS (lbigl) =    0
Maximum l to use in the expansion of the DCS (lbig) =    8
Unit to write DCS in plot format (iuplt) =    0
Number of angles at which to compute the DCS (nang) =  181
Print flag (iprint) =    0
Energy to compute the EDCS at (eV) =      6.00000000


  Energy (eV)= 6.0000      Energy (ryd)= 0.4409919  xk= 0.6640722


 AL coefficients
        -1     0.60000000000000E+01
         0     0.56321174691137E+01
         1     0.61792773087505E+01
         2     0.74743056721572E+01
         3     0.39704169283673E+01
         4     0.17677198834635E+01
         5    -0.63870237301738E-01
         6     0.41850451230563E-01
         7     0.36728673281220E-02
         8     0.16893167734380E-02

For comparison
        -1        6.00000     alcoef
         0        5.63212     alcoef
         1        6.17928     alcoef
         2        7.47431     alcoef
         3        3.97042     alcoef
         4        1.76772     alcoef
         5       -0.06387     alcoef
         6        0.04185     alcoef
         7        0.00367     alcoef
         8        0.00169     alcoef
 Total Cross Section (Angstrom^2) =  0.1981909554E+02
 Momentum Transfer Cross Section (Angstrom^2) =  0.1257092242E+02
 Differential Cross Section
   Ang   Cross Section (Angstrom^2)
     0.0    0.7002723473E+01
     1.0    0.6999730585E+01
     2.0    0.6990759302E+01
     3.0    0.6975831734E+01
     4.0    0.6954984644E+01
     5.0    0.6928269304E+01
     6.0    0.6895751310E+01
     7.0    0.6857510333E+01
     8.0    0.6813639828E+01
     9.0    0.6764246686E+01
    10.0    0.6709450841E+01
    11.0    0.6649384833E+01
    12.0    0.6584193320E+01
    13.0    0.6514032558E+01
    14.0    0.6439069831E+01
    15.0    0.6359482859E+01
    16.0    0.6275459162E+01
    17.0    0.6187195397E+01
    18.0    0.6094896669E+01
    19.0    0.5998775822E+01
    20.0    0.5899052705E+01
    21.0    0.5795953422E+01
    22.0    0.5689709573E+01
    23.0    0.5580557480E+01
    24.0    0.5468737411E+01
    25.0    0.5354492795E+01
    26.0    0.5238069448E+01
    27.0    0.5119714788E+01
    28.0    0.4999677068E+01
    29.0    0.4878204614E+01
    30.0    0.4755545074E+01
    31.0    0.4631944685E+01
    32.0    0.4507647555E+01
    33.0    0.4382894966E+01
    34.0    0.4257924700E+01
    35.0    0.4132970386E+01
    36.0    0.4008260879E+01
    37.0    0.3884019661E+01
    38.0    0.3760464277E+01
    39.0    0.3637805793E+01
    40.0    0.3516248301E+01
    41.0    0.3395988441E+01
    42.0    0.3277214968E+01
    43.0    0.3160108351E+01
    44.0    0.3044840406E+01
    45.0    0.2931573968E+01
    46.0    0.2820462593E+01
    47.0    0.2711650309E+01
    48.0    0.2605271388E+01
    49.0    0.2501450167E+01
    50.0    0.2400300898E+01
    51.0    0.2301927639E+01
    52.0    0.2206424178E+01
    53.0    0.2113873991E+01
    54.0    0.2024350238E+01
    55.0    0.1937915792E+01
    56.0    0.1854623298E+01
    57.0    0.1774515273E+01
    58.0    0.1697624224E+01
    59.0    0.1623972814E+01
    60.0    0.1553574040E+01
    61.0    0.1486431455E+01
    62.0    0.1422539405E+01
    63.0    0.1361883303E+01
    64.0    0.1304439920E+01
    65.0    0.1250177702E+01
    66.0    0.1199057116E+01
    67.0    0.1151031005E+01
    68.0    0.1106044972E+01
    69.0    0.1064037778E+01
    70.0    0.1024941761E+01
    71.0    0.9886832604E+00
    72.0    0.9551830663E+00
    73.0    0.9243568717E+00
    74.0    0.8961157388E+00
    75.0    0.8703665719E+00
    76.0    0.8470125969E+00
    77.0    0.8259538454E+00
    78.0    0.8070876415E+00
    79.0    0.7903090886E+00
    80.0    0.7755115563E+00
    81.0    0.7625871634E+00
    82.0    0.7514272565E+00
    83.0    0.7419228819E+00
    84.0    0.7339652488E+00
    85.0    0.7274461824E+00
    86.0    0.7222585650E+00
    87.0    0.7182967629E+00
    88.0    0.7154570380E+00
    89.0    0.7136379427E+00
    90.0    0.7127406954E+00
    91.0    0.7126695365E+00
    92.0    0.7133320624E+00
    93.0    0.7146395374E+00
    94.0    0.7165071804E+00
    95.0    0.7188544279E+00
    96.0    0.7216051701E+00
    97.0    0.7246879601E+00
    98.0    0.7280361953E+00
    99.0    0.7315882716E+00
   100.0    0.7352877073E+00
   101.0    0.7390832388E+00
   102.0    0.7429288872E+00
   103.0    0.7467839951E+00
   104.0    0.7506132341E+00
   105.0    0.7543865839E+00
   106.0    0.7580792817E+00
   107.0    0.7616717450E+00
   108.0    0.7651494650E+00
   109.0    0.7685028749E+00
   110.0    0.7717271916E+00
   111.0    0.7748222329E+00
   112.0    0.7777922110E+00
   113.0    0.7806455037E+00
   114.0    0.7833944050E+00
   115.0    0.7860548559E+00
   116.0    0.7886461580E+00
   117.0    0.7911906703E+00
   118.0    0.7937134926E+00
   119.0    0.7962421355E+00
   120.0    0.7988061810E+00
   121.0    0.8014369340E+00
   122.0    0.8041670670E+00
   123.0    0.8070302616E+00
   124.0    0.8100608463E+00
   125.0    0.8132934353E+00
   126.0    0.8167625688E+00
   127.0    0.8205023573E+00
   128.0    0.8245461322E+00
   129.0    0.8289261050E+00
   130.0    0.8336730363E+00
   131.0    0.8388159176E+00
   132.0    0.8443816669E+00
   133.0    0.8503948411E+00
   134.0    0.8568773655E+00
   135.0    0.8638482831E+00
   136.0    0.8713235259E+00
   137.0    0.8793157072E+00
   138.0    0.8878339396E+00
   139.0    0.8968836767E+00
   140.0    0.9064665819E+00
   141.0    0.9165804241E+00
   142.0    0.9272190008E+00
   143.0    0.9383720907E+00
   144.0    0.9500254336E+00
   145.0    0.9621607408E+00
   146.0    0.9747557339E+00
   147.0    0.9877842122E+00
   148.0    0.1001216150E+01
   149.0    0.1015017819E+01
   150.0    0.1029151944E+01
   151.0    0.1043577877E+01
   152.0    0.1058251804E+01
   153.0    0.1073126971E+01
   154.0    0.1088153935E+01
   155.0    0.1103280836E+01
   156.0    0.1118453688E+01
   157.0    0.1133616686E+01
   158.0    0.1148712532E+01
   159.0    0.1163682770E+01
   160.0    0.1178468136E+01
   161.0    0.1193008910E+01
   162.0    0.1207245285E+01
   163.0    0.1221117729E+01
   164.0    0.1234567354E+01
   165.0    0.1247536282E+01
   166.0    0.1259968005E+01
   167.0    0.1271807746E+01
   168.0    0.1283002798E+01
   169.0    0.1293502865E+01
   170.0    0.1303260380E+01
   171.0    0.1312230808E+01
   172.0    0.1320372939E+01
   173.0    0.1327649144E+01
   174.0    0.1334025626E+01
   175.0    0.1339472637E+01
   176.0    0.1343964666E+01
   177.0    0.1347480615E+01
   178.0    0.1350003926E+01
   179.0    0.1351522696E+01
   180.0    0.1352029752E+01
Time Now =        71.7974  Delta time =         0.0012 End EDCS
Time Now =        71.7977  Delta time =         0.0002 Finalize