Execution on n0156.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  17:34:41.980 (GMT -0800)
Using    20 processors
Current git commit sha-1 836b26dfd5ffae0073e0f736b518bccf827345c3

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


+ Start of Input Records
#
# input file for test19
#
# C2H6 staggered conformation, electron scattering
#
 LMax   25     # maximum l to be used for wave functions
 EMax  60.0    # EMax, maximum asymptotic energy in eV
 EngForm       # Energy formulas
   0 0         # charge, formula type
  VCorr 'PZ'
 ScatEng 0.1 30.   # list of scattering energies
 FegeEng 9.5    # Energy correction used in the fege potential
 ScatContSym 'EU'  # Scattering symmetry
 LMaxK   10      # Maximum l in the K matirx

Convert '/global/home/users/rlucchese/Applications/ePolyScat/tests/test19.g03' 'gaussian'
GetBlms
ExpOrb
GetPot
Scat
+ End of input reached
+ Data Record LMax - 25
+ Data Record EMax - 60.0
+ Data Record EngForm - 0 0
+ Data Record VCorr - 'PZ'
+ Data Record ScatEng - 0.1 30.
+ Data Record FegeEng - 9.5
+ Data Record ScatContSym - 'EU'
+ Data Record LMaxK - 10

+ Command Convert
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test19.g03' 'gaussian'

----------------------------------------------------------------------
GaussianCnv - read input from Gaussian output
----------------------------------------------------------------------

Conversion using g03
Changing the conversion factor for Bohr to Angstroms
New Value is  0.5291772083000000
Expansion center is (in Angstroms) -
     0.0000000000   0.0000000000   0.0000000000
Command line = #HF/D95 6D 10F SCF=TIGHT GFINPUT PUNCH=MO
CardFlag =    T
Normal Mode flag =    F
Selecting orbitals
from     1  to     9  number already selected     0
Number of orbitals selected is     9
Highest orbital read in is =    9
Time Now =         0.0120  Delta time =         0.0120 End GaussianCnv

Atoms found    8  Coordinates in Angstroms
Z =  6 ZS =  6 r =   0.0000000000   0.0000000000   0.7680000000
Z =  6 ZS =  6 r =   0.0000000000   0.0000000000  -0.7680000000
Z =  1 ZS =  1 r =   0.0000000000   1.0320820000   1.1683180000
Z =  1 ZS =  1 r =  -0.8938100000  -0.5160410000   1.1683180000
Z =  1 ZS =  1 r =   0.8938100000  -0.5160410000   1.1683180000
Z =  1 ZS =  1 r =   0.0000000000  -1.0320820000  -1.1683180000
Z =  1 ZS =  1 r =  -0.8938100000   0.5160410000  -1.1683180000
Z =  1 ZS =  1 r =   0.8938100000   0.5160410000  -1.1683180000
Maximum distance from expansion center is    1.5588975524

+ Command GetBlms
+

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

Found point group  D3d
Reduce angular grid using nthd =  2  nphid =  1
Found point group for abelian subgroup C2h
Time Now =         0.0390  Delta time =         0.0270 End GetPGroup
List of unique axes
  N  Vector                      Z   R
  1  0.00000  0.00000  1.00000   6  0.76800   6  0.76800
  2  0.00000  0.66206  0.74945   1  1.55890   1  1.55890
  3 -0.57336 -0.33103  0.74945   1  1.55890   1  1.55890
  4  0.57336 -0.33103  0.74945   1  1.55890   1  1.55890
List of corresponding x axes
  N  Vector
  1  1.00000  0.00000  0.00000
  2  1.00000  0.00000  0.00000
  3  0.81930 -0.23166  0.52448
  4  0.81930  0.23166 -0.52448
Computed default value of LMaxA =   16
Determining angular grid in GetAxMax  LMax =   25  LMaxA =   16  LMaxAb =   50
MMax =    3  MMaxAbFlag =    1
For axis     1  mvals:
   0   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16   3   3   3
   3   3   3   3   3   3
For axis     2  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1   3   3   3
   3   3   3   2   2   2
For axis     3  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1   3   3   3
   3   3   3   2   2   2
For axis     4  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1   3   3   3
   3   3   3   2   2   2
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  23  24  25  26  27  28  29  30  31  32  33  34  35  36  37  38  39
  40  41  42  43  44  45  46  47  48  49  50
For axis     2  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis     3  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis     4  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1

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

Point group is D3d
LMax    25
 The dimension of each irreducable representation is
    A1G   (  1)    A2G   (  1)    EG    (  2)    A1U   (  1)    A2U   (  1)
    EU    (  2)
 Number of symmetry operations in the abelian subgroup (excluding E) =    3
 The operations are -
     2     3     6
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 A1G       1         1         53       1  1  1
 A2G       1         2         36       1 -1 -1
 EG        1         3         85       1 -1 -1
 EG        2         4         85       1  1  1
 A1U       1         5         37      -1 -1  1
 A2U       1         6         55      -1  1 -1
 EU        1         7         86      -1 -1  1
 EU        2         8         86      -1  1 -1
Time Now =         0.4902  Delta time =         0.4512 End SymGen
Number of partial waves for each l in the full symmetry up to LMaxA
A1G   1    0(   1)    1(   1)    2(   2)    3(   2)    4(   4)    5(   4)    6(   7)    7(   7)    8(  10)    9(  10)
          10(  14)   11(  14)   12(  19)   13(  19)   14(  24)   15(  24)   16(  30)
A2G   1    0(   0)    1(   0)    2(   0)    3(   0)    4(   1)    5(   1)    6(   3)    7(   3)    8(   5)    9(   5)
          10(   8)   11(   8)   12(  12)   13(  12)   14(  16)   15(  16)   16(  21)
EG    1    0(   0)    1(   0)    2(   2)    3(   2)    4(   5)    5(   5)    6(   9)    7(   9)    8(  15)    9(  15)
          10(  22)   11(  22)   12(  30)   13(  30)   14(  40)   15(  40)   16(  51)
EG    2    0(   0)    1(   0)    2(   2)    3(   2)    4(   5)    5(   5)    6(   9)    7(   9)    8(  15)    9(  15)
          10(  22)   11(  22)   12(  30)   13(  30)   14(  40)   15(  40)   16(  51)
A1U   1    0(   0)    1(   0)    2(   0)    3(   1)    4(   1)    5(   2)    6(   2)    7(   4)    8(   4)    9(   7)
          10(   7)   11(  10)   12(  10)   13(  14)   14(  14)   15(  19)   16(  19)
A2U   1    0(   0)    1(   1)    2(   1)    3(   3)    4(   3)    5(   5)    6(   5)    7(   8)    8(   8)    9(  12)
          10(  12)   11(  16)   12(  16)   13(  21)   14(  21)   15(  27)   16(  27)
EU    1    0(   0)    1(   1)    2(   1)    3(   3)    4(   3)    5(   7)    6(   7)    7(  12)    8(  12)    9(  18)
          10(  18)   11(  26)   12(  26)   13(  35)   14(  35)   15(  45)   16(  45)
EU    2    0(   0)    1(   1)    2(   1)    3(   3)    4(   3)    5(   7)    6(   7)    7(  12)    8(  12)    9(  18)
          10(  18)   11(  26)   12(  26)   13(  35)   14(  35)   15(  45)   16(  45)

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

Point group is C2h
LMax    50
 The dimension of each irreducable representation is
    AG    (  1)    BG    (  1)    AU    (  1)    BU    (  1)
Abelian axes
    1       0.000000       1.000000       0.000000
    2       0.000000       0.000000       1.000000
    3       1.000000       0.000000       0.000000
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 = 3 axis = 3
  3       1.000000       0.000000       0.000000 ang =  0  1 type = 1 axis = 3
  4      -1.000000       0.000000       0.000000 ang =  1  2 type = 2 axis = 3
irep =    1  sym =AG    1  eigs =   1   1   1   1
irep =    2  sym =BG    1  eigs =   1   1  -1  -1
irep =    3  sym =AU    1  eigs =   1  -1  -1   1
irep =    4  sym =BU    1  eigs =   1  -1   1  -1
 Number of symmetry operations in the abelian subgroup (excluding E) =    3
 The operations are -
     2     3     4
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 AG        1         1        676       1  1  1
 BG        1         2        650       1 -1 -1
 AU        1         3        625      -1 -1  1
 BU        1         4        650      -1  1 -1
Time Now =         1.0259  Delta time =         0.5357 End SymGen

+ Command ExpOrb
+
In GetRMax, RMaxEps =  0.10000000E-05  RMax =    7.2081171781 Angs

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

HFacGauss    10.00000
HFacWave     10.00000
GridFac       1
MinExpFac   300.00000
Maximum R in the grid (RMax) =     7.20812 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) =  60.00000 eV
Maximum step size (MaxStep) =   7.20812 Angs
Factor to increase grid by (GridFac) =     1

    1  Center at =     0.00000 Angs  Alpha Max = 0.10000E+01
    2  Center at =     0.76800 Angs  Alpha Max = 0.10800E+05
    3  Center at =     1.55890 Angs  Alpha Max = 0.30000E+03

Generated Grid

  irg  nin  ntot      step Angs     R end Angs
    1    8     8    0.26867E-02     0.02149
    2    8    16    0.37255E-02     0.05130
    3    8    24    0.59728E-02     0.09908
    4    8    32    0.79967E-02     0.16305
    5    8    40    0.93321E-02     0.23771
    6    8    48    0.95358E-02     0.31400
    7    8    56    0.87995E-02     0.38439
    8    8    64    0.78436E-02     0.44714
    9    8    72    0.68236E-02     0.50173
   10    8    80    0.63576E-02     0.55259
   11    8    88    0.66641E-02     0.60590
   12    8    96    0.73071E-02     0.66436
   13    8   104    0.47203E-02     0.70212
   14    8   112    0.30004E-02     0.72613
   15    8   120    0.19072E-02     0.74138
   16    8   128    0.12123E-02     0.75108
   17    8   136    0.77538E-03     0.75728
   18    8   144    0.58340E-03     0.76195
   19    8   152    0.51623E-03     0.76608
   20    8   160    0.23984E-03     0.76800
   21    8   168    0.50920E-03     0.77207
   22    8   176    0.54286E-03     0.77642
   23    8   184    0.66917E-03     0.78177
   24    8   192    0.10153E-02     0.78989
   25    8   200    0.16142E-02     0.80281
   26    8   208    0.25663E-02     0.82334
   27    8   216    0.40801E-02     0.85598
   28    8   224    0.64868E-02     0.90787
   29    8   232    0.10313E-01     0.99038
   30    8   240    0.11944E-01     1.08593
   31    8   248    0.13096E-01     1.19069
   32    8   256    0.14360E-01     1.30557
   33    8   264    0.11537E-01     1.39786
   34    8   272    0.73343E-02     1.45654
   35    8   280    0.46865E-02     1.49403
   36    8   288    0.35128E-02     1.52213
   37    8   296    0.31008E-02     1.54694
   38    8   304    0.14948E-02     1.55890
   39    8   312    0.30552E-02     1.58334
   40    8   320    0.32571E-02     1.60940
   41    8   328    0.40150E-02     1.64152
   42    8   336    0.60918E-02     1.69025
   43    8   344    0.96851E-02     1.76773
   44    8   352    0.15398E-01     1.89091
   45    8   360    0.22804E-01     2.07335
   46    8   368    0.25004E-01     2.27338
   47    8   376    0.27416E-01     2.49271
   48    8   384    0.34257E-01     2.76677
   49    8   392    0.44585E-01     3.12345
   50    8   400    0.47865E-01     3.50637
   51    8   408    0.50675E-01     3.91177
   52    8   416    0.53100E-01     4.33657
   53    8   424    0.55205E-01     4.77821
   54    8   432    0.57043E-01     5.23455
   55    8   440    0.58655E-01     5.70380
   56    8   448    0.60078E-01     6.18442
   57    8   456    0.61338E-01     6.67512
   58    8   464    0.62460E-01     7.17480
   59    8   472    0.41651E-02     7.20812
Time Now =         1.0396  Delta time =         0.0137 End GenGrid

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

Maximum scattering l (lmax) =   25
Maximum scattering m (mmaxs) =   25
Maximum numerical integration l (lmaxi) =   50
Maximum numerical integration m (mmaxi) =   50
Maximum l to include in the asymptotic region (lmasym) =   16
Parameter used to determine the cutoff points (PCutRd) =  0.10000000E-07 au
Maximum E used to determine grid (in eV) =       60.00000
Print flag (iprnfg) =    0
lmasymtyts =   16
 Actual value of lmasym found =     16
Number of regions of the same l expansion (NAngReg) =   11
Angular regions
    1 L =    2  from (    1)         0.00269  to (    7)         0.01881
    2 L =    4  from (    8)         0.02149  to (   15)         0.04757
    3 L =    6  from (   16)         0.05130  to (   23)         0.09311
    4 L =    8  from (   24)         0.09908  to (   31)         0.15506
    5 L =   16  from (   32)         0.16305  to (   63)         0.43930
    6 L =   24  from (   64)         0.44714  to (   79)         0.54623
    7 L =   25  from (   80)         0.55259  to (  240)         1.08593
    8 L =   24  from (  241)         1.09902  to (  247)         1.17760
    9 L =   25  from (  248)         1.19069  to (  360)         2.07335
   10 L =   24  from (  361)         2.09835  to (  376)         2.49271
   11 L =   16  from (  377)         2.52697  to (  472)         7.20812
There are     2 angular regions for computing spherical harmonics
    1 lval =   16
    2 lval =   25
Maximum number of processors is       58
Last grid points by processor WorkExp =     1.500
Proc id =   -1  Last grid point =       1
Proc id =    0  Last grid point =      64
Proc id =    1  Last grid point =      88
Proc id =    2  Last grid point =     104
Proc id =    3  Last grid point =     128
Proc id =    4  Last grid point =     144
Proc id =    5  Last grid point =     160
Proc id =    6  Last grid point =     184
Proc id =    7  Last grid point =     200
Proc id =    8  Last grid point =     216
Proc id =    9  Last grid point =     240
Proc id =   10  Last grid point =     256
Proc id =   11  Last grid point =     280
Proc id =   12  Last grid point =     296
Proc id =   13  Last grid point =     312
Proc id =   14  Last grid point =     336
Proc id =   15  Last grid point =     352
Proc id =   16  Last grid point =     368
Proc id =   17  Last grid point =     400
Proc id =   18  Last grid point =     440
Proc id =   19  Last grid point =     472
Time Now =         1.1602  Delta time =         0.1206 End AngGCt

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


 R of maximum density
     1  Orig    1  Eng =  -11.221219  A1G   1 at max irg =  168  r =   0.77207
     2  Orig    2  Eng =  -11.220649  A2U   1 at max irg =  168  r =   0.77207
     3  Orig    3  Eng =   -1.014625  A1G   1 at max irg =  176  r =   0.77642
     4  Orig    4  Eng =   -0.837558  A2U   1 at max irg =  256  r =   1.30557
     5  Orig    5  Eng =   -0.591694  EU    1 at max irg =  264  r =   1.39786
     6  Orig    6  Eng =   -0.591694  EU    2 at max irg =  264  r =   1.39786
     7  Orig    7  Eng =   -0.505722  A1G   1 at max irg =   80  r =   0.55259
     8  Orig    8  Eng =   -0.479629  EG    1 at max irg =  288  r =   1.52213
     9  Orig    9  Eng =   -0.479629  EG    2 at max irg =  288  r =   1.52213

Rotation coefficients for orbital     1  grp =    1 A1G   1
     1  1.0000000000

Rotation coefficients for orbital     2  grp =    2 A2U   1
     1  1.0000000000

Rotation coefficients for orbital     3  grp =    3 A1G   1
     1  1.0000000000

Rotation coefficients for orbital     4  grp =    4 A2U   1
     1  1.0000000000

Rotation coefficients for orbital     5  grp =    5 EU    1
     1  1.0000000000    2 -0.0000000000

Rotation coefficients for orbital     6  grp =    5 EU    2
     1  0.0000000000    2  1.0000000000

Rotation coefficients for orbital     7  grp =    6 A1G   1
     1  1.0000000000

Rotation coefficients for orbital     8  grp =    7 EG    1
     1  1.0000000000    2 -0.0000000000

Rotation coefficients for orbital     9  grp =    7 EG    2
     1  0.0000000000    2  1.0000000000
Number of orbital groups and degeneracis are         7
  1  1  1  1  2  1  2
Number of orbital groups and number of electrons when fully occupied
         7
  2  2  2  2  4  2  4
Time Now =         1.2881  Delta time =         0.1279 End RotOrb

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

 First orbital group to expand (mofr) =    1
 Last orbital group to expand (moto) =    7
Orbital     1 of  A1G   1 symmetry normalization integral =  0.99687018
Orbital     2 of  A2U   1 symmetry normalization integral =  0.99734509
Orbital     3 of  A1G   1 symmetry normalization integral =  0.99985465
Orbital     4 of  A2U   1 symmetry normalization integral =  0.99990156
Orbital     5 of  EU    1 symmetry normalization integral =  0.99998728
Orbital     6 of  A1G   1 symmetry normalization integral =  0.99999127
Orbital     7 of  EG    1 symmetry normalization integral =  0.99997926
Time Now =         1.5034  Delta time =         0.2153 End ExpOrb

+ Command GetPot
+

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

Total density =     18.00000000
Time Now =         1.5132  Delta time =         0.0098 End Den

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

 vasymp =  0.18000000E+02 facnorm =  0.10000000E+01
Time Now =         1.5979  Delta time =         0.0847 Electronic part
Time Now =         1.6595  Delta time =         0.0616 End StPot

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

Time Now =         1.6871  Delta time =         0.0276 End VcpPol

+ Command Scat
+

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

 Off set energy for computing fege eta (ecor) =  0.95000000E+01  eV
 Do E =  0.10000000E+00 eV (  0.36749326E-02 AU)
Time Now =         1.7056  Delta time =         0.0186 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) = EU    1
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =   10
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 =    59
Number of partial waves (np) =    86
Number of asymptotic solutions on the right (NAsymR) =    18
Number of asymptotic solutions on the left (NAsymL) =    18
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =    18
Maximum in the asymptotic region (lpasym) =   16
Number of partial waves in the asymptotic region (npasym) =   45
Number of orthogonality constraints (NOrthUse) =    0
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =  289
Found polarization potential
Maximum l used in usual function (lmax) =   25
Maximum m used in usual function (LMax) =   25
Maxamum l used in expanding static potential (lpotct) =   50
Maximum l used in exapnding the exchange potential (lmaxab) =   50
Higest l included in the expansion of the wave function (lnp) =   25
Higest l included in the K matrix (lna) =    9
Highest l used at large r (lpasym) =   16
Higest l used in the asymptotic potential (lpzb) =   32
Maximum L used in the homogeneous solution (LMaxHomo) =   16
Number of partial waves in the homogeneous solution (npHomo) =   45
Time Now =         1.7183  Delta time =         0.0127 Energy independent setup

Compute solution for E =    0.1000000000 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) = -0.21094237E-14 Asymp Coef   =  -0.15495365E-09 (eV Angs^(n))
 i =  2  lval =   2  1/r^n n =   3  StPot(RMax) = -0.25095645E-03 Asymp Moment =   0.70668014E-01 (e Angs^(n-1))
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) = -0.14490209E-03 Asymp Moment =   0.40803666E-01 (e Angs^(n-1))
 i =  4  lval =   2  1/r^n n =   3  StPot(RMax) =  0.52041704E-17 Asymp Moment =  -0.14654670E-14 (e Angs^(n-1))
For potential     2
 i =  1  exps = -0.54485470E+02 -0.20000000E+01  stpote = -0.52919744E-15
 i =  2  exps = -0.54485470E+02 -0.20000000E+01  stpote = -0.52915071E-15
 i =  3  exps = -0.54485470E+02 -0.20000000E+01  stpote = -0.52910811E-15
 i =  4  exps = -0.54485470E+02 -0.20000000E+01  stpote = -0.52907192E-15
For potential     3
 i =  1  exps = -0.18007176E+01 -0.85801564E-01  stpote = -0.35472923E-05
 i =  2  exps = -0.18007178E+01 -0.85799614E-01  stpote = -0.35472960E-05
 i =  3  exps = -0.18007179E+01 -0.85797827E-01  stpote = -0.35472994E-05
 i =  4  exps = -0.18007180E+01 -0.85796303E-01  stpote = -0.35473023E-05
Number of asymptotic regions =      30
Final point in integration =   0.45261673E+03 Angstroms
Time Now =        10.0171  Delta time =         8.2988 End SolveHomo
     REAL PART -  Final K matrix
     ROW  1
  0.10152499E-01-0.84878688E-04-0.63380520E-03-0.15090324E-07-0.22126300E-05
  0.57615682E-06-0.12793068E-05-0.16904424E-09 0.54139451E-11-0.75476732E-09
  0.31719716E-09-0.22146061E-10 0.27922450E-15-0.13242751E-12 0.27665910E-13
  0.98640794E-14-0.27261705E-14 0.89705373E-13
     ROW  2
 -0.84878699E-04 0.16112002E-04-0.86835797E-05 0.36544991E-05 0.10740109E-07
 -0.19906095E-03 0.27761801E-05 0.25374858E-14 0.28438463E-06-0.91409461E-10
 -0.15664128E-06-0.48024177E-07-0.90083923E-11 0.36362240E-15 0.57818053E-10
  0.31203510E-12-0.17891394E-11-0.15255090E-10
     ROW  3
 -0.63380519E-03-0.86835797E-05-0.65947301E-03 0.32090394E-08-0.75406223E-06
 -0.29712877E-05-0.24050699E-03 0.28760046E-09-0.18315175E-09-0.22530930E-06
  0.94637076E-07-0.20245883E-06-0.64491115E-16-0.48319851E-11 0.94597864E-12
 -0.54701215E-10 0.28352083E-10-0.20977499E-11
     ROW  4
 -0.15091379E-07 0.36544991E-05 0.32090328E-08 0.50502148E-03 0.76955898E-11
 -0.17275124E-05-0.52286609E-09 0.46996498E-08-0.45801617E-04-0.16972243E-11
  0.16826741E-06 0.38703682E-10-0.75638447E-07 0.42614636E-12-0.15077600E-07
  0.30846583E-13-0.17464325E-08-0.94786466E-12
     ROW  5
 -0.22126373E-05 0.10740119E-07-0.75406224E-06 0.76955898E-11 0.20399829E-03
 -0.83360271E-08 0.20726123E-05 0.79845180E-06 0.96587597E-12-0.72864573E-04
  0.41932829E-09-0.33418890E-06 0.25216056E-16 0.82304151E-07-0.16480235E-12
 -0.28512123E-07-0.27863560E-11 0.47535598E-08
     ROW  6
  0.57614740E-06-0.19906095E-03-0.29712877E-05-0.17275124E-05-0.83360271E-08
 -0.20233966E-03-0.60057504E-06-0.15020115E-14 0.97978229E-07 0.29177972E-08
 -0.10850684E-03 0.58975859E-06 0.36615672E-10 0.33340032E-15 0.63900389E-07
 -0.10970680E-10-0.51290638E-07-0.16702022E-07
     ROW  7
 -0.12793089E-05 0.27761801E-05-0.24050699E-03-0.52286609E-09 0.20726123E-05
 -0.60057504E-06-0.30480291E-03-0.14967202E-09 0.23918379E-09 0.25573258E-06
 -0.60117426E-06-0.11743942E-03-0.33638338E-16 0.33337242E-10-0.18514993E-10
 -0.50473618E-07 0.26037568E-07-0.57875547E-07
     ROW  8
 -0.16904449E-09 0.25379383E-14 0.28760046E-09 0.46996498E-08 0.79845180E-06
 -0.15020117E-14-0.14967202E-09 0.28922411E-03-0.19315439E-08-0.34977754E-06
  0.12367364E-14 0.31749993E-10-0.88071222E-12-0.21235132E-04 0.50239872E-10
  0.31338654E-07-0.12978696E-15-0.26591431E-11
     ROW  9
  0.54134459E-11 0.28438463E-06-0.18315176E-09-0.45801617E-04 0.96587597E-12
  0.97978229E-07 0.23918379E-09-0.19315439E-08 0.60924343E-04-0.42072555E-12
 -0.54851487E-06-0.94549844E-10-0.21612603E-06 0.21726560E-08-0.45529946E-04
 -0.68312542E-12 0.10596777E-06 0.12742927E-10
     ROW 10
 -0.75477076E-09-0.91409454E-10-0.22530930E-06-0.16972243E-11-0.72864573E-04
  0.29177972E-08 0.25573258E-06-0.34977754E-06-0.42072555E-12-0.25119447E-04
 -0.48765551E-08 0.48022971E-06 0.25591581E-16 0.12372138E-06-0.24862298E-12
 -0.54523541E-04 0.31935170E-09-0.14444718E-06
     ROW 11
  0.31719697E-09-0.15664128E-06 0.94637076E-07 0.16826741E-06 0.41932829E-09
 -0.10850684E-03-0.60117426E-06 0.12367356E-14-0.54851487E-06-0.48765551E-08
 -0.14021067E-03-0.11476093E-06-0.29970045E-10-0.12222841E-15-0.64699750E-07
  0.13968541E-08-0.66518128E-04 0.19531460E-06
     ROW 12
 -0.22146016E-10-0.48024177E-07-0.20245883E-06 0.38703682E-10-0.33418890E-06
  0.58975859E-06-0.11743942E-03 0.31749993E-10-0.94549844E-10 0.48022971E-06
 -0.11476093E-06-0.16904319E-03 0.22814097E-16-0.37905362E-10 0.39657809E-10
  0.13279148E-06-0.19690972E-06-0.69521087E-04
     ROW 13
  0.27920860E-15-0.90083923E-11-0.64490611E-16-0.75638447E-07 0.25215953E-16
  0.36615672E-10-0.33638324E-16-0.88071222E-12-0.21612603E-06 0.25591676E-16
 -0.29970045E-10 0.22814192E-16 0.12470112E-03-0.57349554E-12 0.16200647E-06
 -0.26273725E-16 0.85240202E-11-0.67243370E-17
     ROW 14
 -0.13242793E-12 0.36362318E-15-0.48319851E-11 0.42614636E-12 0.82304151E-07
  0.33340030E-15 0.33337242E-10-0.21235132E-04 0.21726560E-08 0.12372138E-06
 -0.12222847E-15-0.37905362E-10-0.57349554E-12 0.69810508E-04-0.20898566E-08
 -0.19680024E-06 0.48323500E-15 0.13761599E-10
     ROW 15
  0.27666020E-13 0.57818053E-10 0.94597864E-12-0.15077600E-07-0.16480235E-12
  0.63900389E-07-0.18514993E-10 0.50239872E-10-0.45529946E-04-0.24862298E-12
 -0.64699750E-07 0.39657809E-10 0.16200647E-06-0.20898566E-08-0.18208823E-04
 -0.47763085E-12-0.18904838E-06-0.23186852E-10
     ROW 16
  0.98635397E-14 0.31203510E-12-0.54701214E-10 0.30846583E-13-0.28512123E-07
 -0.10970680E-10-0.50473618E-07 0.31338654E-07-0.68312542E-12-0.54523541E-04
  0.13968541E-08 0.13279148E-06-0.26273285E-16-0.19680024E-06-0.47763085E-12
 -0.51277748E-04-0.31810670E-08 0.15144477E-06
     ROW 17
 -0.27260998E-14-0.17891386E-11 0.28352083E-10-0.17464325E-08-0.27863560E-11
 -0.51290638E-07 0.26037568E-07-0.12978697E-15 0.10596777E-06 0.31935170E-09
 -0.66518128E-04-0.19690972E-06 0.85240202E-11 0.48323482E-15-0.18904838E-06
 -0.31810670E-08-0.95421985E-04-0.33686213E-07
     ROW 18
  0.89732202E-13-0.15255090E-10-0.20977492E-11-0.94786466E-12 0.47535598E-08
 -0.16702022E-07-0.57875547E-07-0.26591431E-11 0.12742927E-10-0.14444718E-06
  0.19531460E-06-0.69521087E-04-0.67241890E-17 0.13761599E-10-0.23186852E-10
  0.15144477E-06-0.33686213E-07-0.10646388E-03
 eigenphases
 -0.8148736E-03 -0.3638648E-03 -0.2961222E-03 -0.1619656E-03 -0.1347401E-03
 -0.1015893E-03 -0.4255140E-04 -0.3963542E-04 -0.3115440E-04  0.3123636E-05
  0.6777502E-04  0.7764256E-04  0.1247027E-03  0.1458165E-03  0.2260744E-03
  0.2912717E-03  0.5097798E-03  0.1018989E-01
 eigenphase sum 0.964958E-02  scattering length=  -0.11256
 eps+pi 0.315124E+01  eps+2*pi 0.629283E+01

MaxIter =   6 c.s. =      0.05037525 rmsk=     0.00000000  Abs eps    0.10000000E-05  Rel eps    0.27967510E-08
Time Now =        33.1479  Delta time =        23.1308 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.95000000E+01  eV
 Do E =  0.30000000E+02 eV (  0.11024798E+01 AU)
Time Now =        33.1714  Delta time =         0.0235 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) = EU    1
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =   10
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 =    59
Number of partial waves (np) =    86
Number of asymptotic solutions on the right (NAsymR) =    18
Number of asymptotic solutions on the left (NAsymL) =    18
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =    18
Maximum in the asymptotic region (lpasym) =   16
Number of partial waves in the asymptotic region (npasym) =   45
Number of orthogonality constraints (NOrthUse) =    0
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =  289
Found polarization potential
Maximum l used in usual function (lmax) =   25
Maximum m used in usual function (LMax) =   25
Maxamum l used in expanding static potential (lpotct) =   50
Maximum l used in exapnding the exchange potential (lmaxab) =   50
Higest l included in the expansion of the wave function (lnp) =   25
Higest l included in the K matrix (lna) =    9
Highest l used at large r (lpasym) =   16
Higest l used in the asymptotic potential (lpzb) =   32
Maximum L used in the homogeneous solution (LMaxHomo) =   16
Number of partial waves in the homogeneous solution (npHomo) =   45
Time Now =        33.1825  Delta time =         0.0111 Energy independent setup

Compute solution for E =   30.0000000000 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) = -0.21094237E-14 Asymp Coef   =  -0.15495365E-09 (eV Angs^(n))
 i =  2  lval =   2  1/r^n n =   3  StPot(RMax) = -0.25095645E-03 Asymp Moment =   0.70668014E-01 (e Angs^(n-1))
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) = -0.14490209E-03 Asymp Moment =   0.40803666E-01 (e Angs^(n-1))
 i =  4  lval =   2  1/r^n n =   3  StPot(RMax) =  0.52041704E-17 Asymp Moment =  -0.14654670E-14 (e Angs^(n-1))
For potential     2
 i =  1  exps = -0.54485470E+02 -0.20000000E+01  stpote = -0.13144815E-15
 i =  2  exps = -0.54485470E+02 -0.20000000E+01  stpote = -0.13156664E-15
 i =  3  exps = -0.54485470E+02 -0.20000000E+01  stpote = -0.13167541E-15
 i =  4  exps = -0.54485470E+02 -0.20000000E+01  stpote = -0.13176840E-15
For potential     3
 i =  1  exps = -0.18007176E+01 -0.85801564E-01  stpote = -0.35472923E-05
 i =  2  exps = -0.18007178E+01 -0.85799614E-01  stpote = -0.35472960E-05
 i =  3  exps = -0.18007179E+01 -0.85797827E-01  stpote = -0.35472994E-05
 i =  4  exps = -0.18007180E+01 -0.85796303E-01  stpote = -0.35473023E-05
Number of asymptotic regions =      68
Final point in integration =   0.67585798E+02 Angstroms
Time Now =        43.4456  Delta time =        10.2631 End SolveHomo
     REAL PART -  Final K matrix
     ROW  1
 -0.34259587E+01-0.54411824E+01 0.40804852E+01-0.10724642E+00-0.59065585E+00
 -0.13483994E+01-0.10925392E+00-0.77175414E-02-0.48905102E-01-0.10662373E+00
 -0.22835870E-01-0.94493764E-01-0.58380004E-04-0.16774767E-02-0.37415438E-02
 -0.49077469E-02 0.15491109E-02-0.18901157E-02
     ROW  2
 -0.54411824E+01-0.10676289E+02 0.13874494E+02-0.18366548E+00-0.11954651E+01
 -0.27996547E+01 0.64381398E+00-0.15601309E-01-0.88207871E-01-0.19631827E+00
 -0.72630331E-01-0.13843972E+00-0.33160927E-03-0.29498284E-02-0.60564708E-02
 -0.83435301E-02 0.70017645E-03-0.15230138E-02
     ROW  3
  0.40804852E+01 0.13874494E+02-0.16431000E+02 0.24535811E+00 0.12673679E+01
  0.34676301E+01-0.77918727E+00 0.16212632E-01 0.10761653E+00 0.19972523E+00
  0.96213226E-01 0.14804637E+00 0.29785085E-03 0.28227717E-02 0.73203759E-02
  0.81448153E-02 0.43297125E-04 0.12730512E-02
     ROW  4
 -0.10724643E+00-0.18366548E+00 0.24535811E+00 0.12144304E+00-0.20827687E-01
 -0.61223517E-01 0.14895705E-01-0.26776612E-03 0.14402074E-01-0.35192761E-02
 -0.36533254E-02-0.26044078E-02-0.14964589E-03-0.48096597E-04 0.57953528E-03
 -0.17108009E-03 0.19711538E-04-0.10832363E-03
     ROW  5
 -0.59065585E+00-0.11954651E+01 0.12673679E+01-0.20827687E-01 0.10809871E+00
 -0.30549206E+00 0.98745107E-01 0.65741165E-02-0.90585180E-02 0.85894593E-02
 -0.10568643E-01-0.11623708E-01-0.32410668E-04 0.83711240E-03-0.66143306E-03
 -0.19924617E-03 0.64105879E-05-0.66567951E-03
     ROW  6
 -0.13483994E+01-0.27996546E+01 0.34676301E+01-0.61223517E-01-0.30549206E+00
 -0.43687603E+00 0.12169034E+00-0.40883192E-02-0.15035685E-01-0.45903145E-01
  0.13793431E-02-0.21260684E-01-0.58824155E-04-0.74288238E-03 0.14699739E-03
 -0.15374111E-02-0.43147923E-03 0.50639878E-03
     ROW  7
 -0.10925392E+00 0.64381398E+00-0.77918727E+00 0.14895707E-01 0.98745107E-01
  0.12169034E+00 0.23397742E+00 0.14626096E-02 0.76270480E-02 0.13963605E-01
 -0.14094411E-01 0.20778730E-01-0.35498673E-04 0.51909470E-03 0.37554345E-03
 -0.49046401E-03-0.38165107E-03-0.66404494E-03
     ROW  8
 -0.77175414E-02-0.15601308E-01 0.16212631E-01-0.26776612E-03 0.65741165E-02
 -0.40883192E-02 0.14626096E-02 0.58015615E-01-0.12133047E-03-0.26375460E-02
 -0.15941681E-03-0.12184556E-03-0.10074791E-05 0.54695754E-02-0.84900534E-05
  0.17930393E-03 0.11777768E-04-0.56346838E-04
     ROW  9
 -0.48905104E-01-0.88207871E-01 0.10761653E+00 0.14402074E-01-0.90585179E-02
 -0.15035685E-01 0.76270479E-02-0.12133047E-03 0.87564987E-01-0.13215352E-02
 -0.96242714E-02-0.71173350E-03-0.32480719E-02-0.23447332E-04 0.72534655E-02
 -0.80148977E-04 0.73432211E-03-0.55686916E-04
     ROW 10
 -0.10662371E+00-0.19631826E+00 0.19972522E+00-0.35192761E-02 0.85894595E-02
 -0.45903145E-01 0.13963605E-01-0.26375460E-02-0.13215352E-02 0.90425409E-01
 -0.19841473E-02 0.80392998E-02-0.49358582E-05 0.26165176E-02-0.41326138E-04
  0.64187153E-02-0.82281430E-04-0.16315636E-02
     ROW 11
 -0.22835870E-01-0.72630331E-01 0.96213226E-01-0.36533254E-02-0.10568643E-01
  0.13793433E-02-0.14094411E-01-0.15941681E-03-0.96242714E-02-0.19841473E-02
  0.89133525E-01-0.37170407E-02 0.23201962E-04-0.63175393E-04-0.86904130E-03
  0.72422349E-04 0.43280930E-02 0.34206153E-02
     ROW 12
 -0.94493765E-01-0.13843972E+00 0.14804637E+00-0.26044078E-02-0.11623708E-01
 -0.21260684E-01 0.20778731E-01-0.12184556E-03-0.71173350E-03 0.80392998E-02
 -0.37170407E-02 0.85835163E-01 0.10073588E-04-0.45278694E-04 0.14094912E-03
  0.23988230E-02-0.37987784E-02 0.36180233E-02
     ROW 13
 -0.58377513E-04-0.33160912E-03 0.29785087E-03-0.14964589E-03-0.32410612E-04
 -0.58824128E-04-0.35498564E-04-0.10074784E-05-0.32480719E-02-0.49358500E-05
  0.23201959E-04 0.10073592E-04 0.31959475E-01-0.72276104E-06 0.17126449E-02
 -0.14831918E-05 0.24100951E-04 0.35625333E-05
     ROW 14
 -0.16774756E-02-0.29498290E-02 0.28227714E-02-0.48096629E-04 0.83711213E-03
 -0.74288291E-03 0.51909405E-03 0.54695754E-02-0.23447351E-04 0.26165176E-02
 -0.63175360E-04-0.45278770E-04-0.72276104E-06 0.35795041E-01-0.18442940E-05
 -0.25101361E-02 0.24864708E-05 0.35645115E-04
     ROW 15
 -0.37415606E-02-0.60564781E-02 0.73203737E-02 0.57953524E-03-0.66143329E-03
  0.14699741E-03 0.37554399E-03-0.84900581E-05 0.72534655E-02-0.41326247E-04
 -0.86904121E-03 0.14094914E-03 0.17126449E-02-0.18442940E-05 0.38703304E-01
  0.97426441E-05-0.31476739E-02-0.65739577E-04
     ROW 16
 -0.49077471E-02-0.83435299E-02 0.81448152E-02-0.17108009E-03-0.19924616E-03
 -0.15374111E-02-0.49046402E-03 0.17930394E-03-0.80148977E-04 0.64187153E-02
  0.72422349E-04 0.23988230E-02-0.14831920E-05-0.25101361E-02 0.97426775E-05
  0.38570604E-01-0.60852192E-04 0.27417631E-02
     ROW 17
  0.15491110E-02 0.70017642E-03 0.43297166E-04 0.19711538E-04 0.64105880E-05
 -0.43147925E-03-0.38165110E-03 0.11777768E-04 0.73432211E-03-0.82281430E-04
  0.43280930E-02-0.37987784E-02 0.24100951E-04 0.24864684E-05-0.31476739E-02
 -0.60852192E-04 0.37340912E-01-0.67069045E-03
     ROW 18
 -0.18901203E-02-0.15230139E-02 0.12730507E-02-0.10832360E-03-0.66567889E-03
  0.50639903E-03-0.66404474E-03-0.56346823E-04-0.55686903E-04-0.16315636E-02
  0.34206154E-02 0.36180234E-02 0.35625333E-05 0.35645115E-04-0.65739577E-04
  0.27417631E-02-0.67069045E-03 0.36842495E-01
 eigenphases
 -0.1537791E+01 -0.1204258E+01  0.3079793E-01  0.3204807E-01  0.3440674E-01
  0.3573452E-01  0.4052498E-01  0.4079581E-01  0.5848908E-01  0.7503191E-01
  0.7824765E-01  0.9228386E-01  0.9747770E-01  0.1297488E+00  0.1884809E+00
  0.2630892E+00  0.3300199E+00  0.9721514E+00
 eigenphase sum-0.242721E+00  scattering length=   0.16675
 eps+pi 0.289887E+01  eps+2*pi 0.604046E+01

MaxIter =   8 c.s. =      4.49771862 rmsk=     0.00000000  Abs eps    0.79372701E-05  Rel eps    0.36871445E-04
Time Now =       110.2917  Delta time =        66.8461 End ScatStab
Time Now =       110.2925  Delta time =         0.0008 Finalize