----------------------------------------------------------------------
ePolyScat Version E
----------------------------------------------------------------------


+ Start of Input Records
#
# input file for test22
#
# C2H6 staggered conformation, electron scattering
#
 LMax   25     # maximum l to be used for wave functions
 LMaxA  15     # maximum l included at large r
  MMax 3        # maximum m about unique axes at high l
 RMax  10.5    # maximum R in inner grid
 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 '/home/lucchese/ePolyScatE/tests/test22.g03' 'g03'
GetBlms
ExpOrb
GetPot
Scat

+ End of input reached
+ Data Record LMax - 25
+ Data Record LMaxA - 15
+ Data Record MMax - 3
+ Data Record RMax - 10.5
+ 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
+ '/home/lucchese/ePolyScatE/tests/test22.g03' 'g03'

----------------------------------------------------------------------
g03cnv - read input from G03 output
----------------------------------------------------------------------

Expansion center is (in Angstroms) -
     0.0000000000   0.0000000000   0.0000000000
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 =         0.0572  Delta time =         0.0572 End g03cnv

Atoms found    8
Z =  6 r =   0.0000000000   0.0000000000   1.4513096709
Z =  6 r =   0.0000000000   0.0000000000  -1.4513096709
Z =  1 r =   0.0000000000   1.9503523277   2.2078010573
Z =  1 r =  -1.6890561158  -0.9751761639   2.2078010573
Z =  1 r =   1.6890561158  -0.9751761639   2.2078010573
Z =  1 r =   0.0000000000  -1.9503523277  -2.2078010573
Z =  1 r =  -1.6890561158   0.9751761639  -2.2078010573
Z =  1 r =   1.6890561158   0.9751761639  -2.2078010573

+ 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 =         0.0599  Delta time =         0.0028 End GetPGroup
List of unique axes
  N  Vector                      Z   R
  1  0.00000  0.00000  1.00000   6  1.45131   6  1.45131
  2  0.00000  0.66206  0.74945   1  2.94589   1  2.94589
  3 -0.57336 -0.33103  0.74945   1  2.94589   1  2.94589
  4  0.57336 -0.33103  0.74945   1  2.94589   1  2.94589
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
Determineing angular grid in GetAxMax  LmAx =   25  LMaxA =   15  LMaxAb =   50
For axis     1  mvals:
  0  1  2  3  4  5  6  7  8  9 10 11 12 13 14 15  3  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  2  2  1  1
  1  1  1  1  1  0
For axis     3  mvals:
 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1  2  2  1  1
  1  1  1  1  1  0
For axis     4  mvals:
 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1  2  2  1  1
  1  1  1  1  1  0
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         45       1  1  1
 A2G       1         2         27       1 -1 -1
 EG        1         3         67       1 -1 -1
 EG        2         4         67       1  1  1
 A1U       1         5         29      -1 -1  1
 A2U       1         6         47      -1  1 -1
 EU        1         7         70      -1 -1  1
 EU        2         8         70      -1  1 -1
Time Now =         4.6580  Delta time =         4.5981 End SymGen

----------------------------------------------------------------------
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)
 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        625      -1 -1  1
 AU        1         3        650       1 -1 -1
 BU        1         4        650      -1  1 -1
Time Now =        29.5286  Delta time =        24.8706 End SymGen

+ Command ExpOrb
+

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

Maximum R in the grid (RMax) =    10.50000
Factors to determine step sizes in the various regions:
In regions controlled by Gaussians (HFacGauss) =   30.0
In regions controlled by the wave length (HFacWave) =  120.0
Maximum asymptotic kinetic energy (EMAx) =  60.00000 eV
Factor to increase grid by (GridFac) =     1

    1  Center at =     0.00000  Alpha Max = 0.10000E+01
    2  Center at =     1.45131  Alpha Max = 0.42326E+04
    3  Center at =     2.94589  Alpha Max = 0.19241E+02

Generated Grid

  irg  nin  ntot      step          R end
    1   64    64    0.10341E-01     0.66179
    2   40   104    0.10341E-01     1.07541
    3    8   112    0.98320E-02     1.15407
    4    8   120    0.77771E-02     1.21629
    5    8   128    0.61493E-02     1.26548
    6    8   136    0.48621E-02     1.30438
    7    8   144    0.38444E-02     1.33513
    8    8   152    0.30397E-02     1.35945
    9    8   160    0.24034E-02     1.37868
   10    8   168    0.19004E-02     1.39388
   11    8   176    0.15026E-02     1.40590
   12    8   184    0.11881E-02     1.41541
   13    8   192    0.93939E-03     1.42292
   14    8   200    0.74276E-03     1.42886
   15    8   208    0.58729E-03     1.43356
   16    8   216    0.46436E-03     1.43728
   17    8   224    0.36716E-03     1.44021
   18    8   232    0.29031E-03     1.44254
   19    8   240    0.22954E-03     1.44437
   20    8   248    0.18150E-03     1.44582
   21   32   280    0.16202E-03     1.45101
   22    8   288    0.37507E-04     1.45131
   23   32   320    0.16202E-03     1.45649
   24    8   328    0.17282E-03     1.45788
   25    8   336    0.21891E-03     1.45963
   26    8   344    0.27729E-03     1.46185
   27    8   352    0.35123E-03     1.46466
   28    8   360    0.44489E-03     1.46822
   29    8   368    0.56353E-03     1.47272
   30    8   376    0.71380E-03     1.47843
   31    8   384    0.90415E-03     1.48567
   32    8   392    0.11453E-02     1.49483
   33    8   400    0.14507E-02     1.50643
   34    8   408    0.18375E-02     1.52113
   35    8   416    0.23275E-02     1.53975
   36    8   424    0.29482E-02     1.56334
   37    8   432    0.37343E-02     1.59321
   38    8   440    0.47302E-02     1.63106
   39    8   448    0.59915E-02     1.67899
   40    8   456    0.75893E-02     1.73970
   41    8   464    0.96131E-02     1.81661
   42   64   528    0.10341E-01     2.47840
   43    8   536    0.10341E-01     2.56112
   44    8   544    0.10068E-01     2.64167
   45    8   552    0.79598E-02     2.70535
   46    8   560    0.62937E-02     2.75570
   47    8   568    0.49763E-02     2.79551
   48    8   576    0.39347E-02     2.82698
   49    8   584    0.31111E-02     2.85187
   50    8   592    0.24599E-02     2.87155
   51   24   616    0.24031E-02     2.92923
   52    8   624    0.20829E-02     2.94589
   53   32   656    0.24031E-02     3.02279
   54    8   664    0.25633E-02     3.04329
   55    8   672    0.32468E-02     3.06927
   56    8   680    0.41127E-02     3.10217
   57    8   688    0.52094E-02     3.14384
   58    8   696    0.65985E-02     3.19663
   59    8   704    0.83581E-02     3.26350
   60    8   712    0.10587E-01     3.34819
   61   64   776    0.12467E-01     4.14607
   62   64   840    0.12467E-01     4.94394
   63   64   904    0.12467E-01     5.74181
   64   64   968    0.12467E-01     6.53968
   65   64  1032    0.12467E-01     7.33755
   66   64  1096    0.12467E-01     8.13543
   67   64  1160    0.12467E-01     8.93330
   68   64  1224    0.12467E-01     9.73117
   69   56  1280    0.12467E-01    10.42931
   70    8  1288    0.88364E-02    10.50000
Time Now =        29.5304  Delta time =         0.0018 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) =   15
Parameter used to determine the cutoff points (PCutRd) =  0.10000000E-05 au
Maximum E used to determine grid (in eV) =       60.00000
Print flag (iprnfg) =    0
lmasymtyts =   14
 Actual value of lmasym found =     15
Number of regions of the same l expansion (NAngReg) =   11
Angular regions
    1 L =    2  from (    1)         0.01034  to (    7)         0.07238
    2 L =    3  from (    8)         0.08272  to (   15)         0.15511
    3 L =    8  from (   16)         0.16545  to (   39)         0.40328
    4 L =   12  from (   40)         0.41362  to (   71)         0.73418
    5 L =   15  from (   72)         0.74452  to (   95)         0.98235
    6 L =   20  from (   96)         0.99269  to (  103)         1.06507
    7 L =   25  from (  104)         1.07541  to (  496)         2.14750
    8 L =   20  from (  497)         2.15784  to (  519)         2.38534
    9 L =   25  from (  520)         2.39568  to (  760)         3.94660
   10 L =   20  from (  761)         3.95906  to ( 1280)        10.42931
   11 L =   15  from ( 1281)        10.43815  to ( 1288)        10.50000

For analytic integrations ntheta =     28  nphi =    112
For numerical integrations ntheti =     52 nphii =    208
Last grid points by processor WorkExp =     1.500
Proc id =   -1  Last grid point =       1
Proc id =    0  Last grid point =     144
Proc id =    1  Last grid point =     216
Proc id =    2  Last grid point =     288
Proc id =    3  Last grid point =     360
Proc id =    4  Last grid point =     424
Proc id =    5  Last grid point =     488
Proc id =    6  Last grid point =     560
Proc id =    7  Last grid point =     624
Proc id =    8  Last grid point =     688
Proc id =    9  Last grid point =     752
Proc id =   10  Last grid point =     840
Proc id =   11  Last grid point =     936
Proc id =   12  Last grid point =    1024
Proc id =   13  Last grid point =    1112
Proc id =   14  Last grid point =    1200
Proc id =   15  Last grid point =    1288
Time Now =        31.8416  Delta time =         2.3112 End AngGCt

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


 R of maximum density
     1  A1G   1 at max irg =   41  r =   1.45788
     2  A2U   1 at max irg =   41  r =   1.45788
     3  A1G   1 at max irg =   45  r =   1.46822
     4  A2U   1 at max irg =   67  r =   2.56112
     5  EU    1 at max irg =   67  r =   2.56112
     6  EU    2 at max irg =   67  r =   2.56112
     7  A1G   1 at max irg =   12  r =   0.99269
     8  EG    1 at max irg =   75  r =   2.89078
     9  EG    2 at max irg =   75  r =   2.89078

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

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

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

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

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

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

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

Rotation coefficients for orbital     8  grp =    7 EG    1
     8  1.0000000000    9  0.0000000000

Rotation coefficients for orbital     9  grp =    7 EG    2
     8  0.0000000000    9  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 =        33.9927  Delta time =         2.1511 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 =  0.99687004
Orbital     2 of  A2U   1 symmetry normalization integral =  0.99734501
Orbital     3 of  A1G   1 symmetry normalization integral =  0.99985464
Orbital     4 of  A2U   1 symmetry normalization integral =  0.99990154
Orbital     5 of  EU    1 symmetry normalization integral =  0.99998727
Orbital     6 of  A1G   1 symmetry normalization integral =  0.99999126
Orbital     7 of  EG    1 symmetry normalization integral =  0.99997925
Time Now =        38.6952  Delta time =         4.7026 End ExpOrb

+ Command GetPot
+

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

Total density =     18.00000000
Time Now =        38.8575  Delta time =         0.1623 End Den

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

 vasymp =  0.18000000E+02 facnorm =  0.10000000E+01
Time Now =        38.8766  Delta time =         0.0191 Electronic part
Time Now =        38.9468  Delta time =         0.0701 End StPot

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

Time Now =        39.3552  Delta time =         0.4085 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 =        39.8382  Delta time =         0.4829 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
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    51
Number of partial waves (np) =    70
Number of asymptotic solutions on the right (NAsymR) =    18
Number of asymptotic solutions on the left (NAsymL) =    18
Maximum in the asymptotic region (lpasym) =   15
Number of partial waves in the asymptotic region (npasym) =   45
Number of orthogonality constraints (NOrthUse) =    0
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) =   15
Higest l used in the asymptotic potential (lpzb) =   30
Time Now =        39.8857  Delta time =         0.0475 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
 i =  1  lval =   4  stpote = -0.89551787E+01
 i =  2  lval =   3  stpote = -0.26966774E-04
 i =  3  lval =   3  stpote =  0.92834991E-14
 i =  4  lval =   3  stpote =  0.27379793E+00
Number of asymptotic regions =       9
Final point in integration =   0.31844999E+03
Iter =   1 c.s. =      0.05316296 angs^2  rmsk=     0.00058545
Iter =   2 c.s. =      0.06983827 angs^2  rmsk=     0.00008573
Iter =   3 c.s. =      0.07193558 angs^2  rmsk=     0.00001002
Iter =   4 c.s. =      0.07175275 angs^2  rmsk=     0.00000087
Iter =   5 c.s. =      0.07175277 angs^2  rmsk=     0.00000000
Iter =   6 c.s. =      0.07175277 angs^2  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.12224749E-01-0.96913539E-04-0.19948600E-03-0.23358714E-07-0.25969905E-05
  0.65418830E-06-0.16071416E-05-0.28661873E-09-0.15380218E-10-0.13321861E-08
  0.56536915E-09 0.10305309E-09 0.94684001E-15-0.43765776E-12 0.81217381E-13
  0.45022293E-13-0.97632190E-14-0.53359661E-13
     ROW  2
 -0.96913539E-04 0.38902975E-03-0.10376430E-04 0.43398007E-05 0.13806631E-07
 -0.76174475E-04 0.33036611E-05 0.20465910E-14 0.33666091E-06-0.15619309E-09
 -0.19744803E-06-0.55958562E-07-0.16443554E-10 0.51903606E-15 0.10564575E-09
  0.24781863E-12 0.69068966E-11-0.27956574E-10
     ROW  3
 -0.19948600E-03-0.10376430E-04 0.12440040E-03 0.55771871E-08-0.90285501E-06
 -0.35440261E-05-0.94211650E-04 0.50446843E-09-0.32842084E-09-0.26682167E-06
  0.11121115E-06-0.25474086E-06-0.29124995E-15-0.86295054E-11 0.12489268E-11
 -0.99841669E-10 0.51831352E-10 0.93201638E-11
     ROW  4
 -0.23358715E-07 0.43398007E-05 0.55771871E-08 0.27441861E-03 0.76997368E-11
 -0.20496093E-05-0.90101521E-09 0.50282915E-08-0.17810628E-04-0.17025809E-11
  0.19982206E-06 0.65578685E-10-0.88512680E-07 0.41887383E-12-0.18863741E-07
  0.30508871E-13-0.20111159E-08-0.15157736E-11
     ROW  5
 -0.25969905E-05 0.13806631E-07-0.90285501E-06 0.76997367E-11 0.16646404E-03
 -0.89003700E-08 0.24632795E-05 0.95008567E-06 0.96638637E-12-0.28714814E-04
  0.51061528E-09-0.39744669E-06 0.26709666E-16 0.96444874E-07-0.16254464E-12
 -0.35631453E-07-0.46913188E-11 0.55002598E-08
     ROW  6
  0.65418830E-06-0.76174475E-04-0.35440261E-05-0.20496093E-05-0.89003700E-08
  0.16275523E-04-0.71498622E-06-0.26041575E-14 0.11709254E-06 0.32721416E-08
 -0.43504504E-04 0.70273928E-06 0.65160866E-10 0.42790808E-15 0.74938387E-07
 -0.19637525E-10-0.64002977E-07-0.19466182E-07
     ROW  7
 -0.16071416E-05 0.33036611E-05-0.94211650E-04-0.90101521E-09 0.24632795E-05
 -0.71498622E-06-0.22375655E-04-0.26191413E-09 0.42803929E-09 0.30465845E-06
 -0.71665081E-06-0.47285747E-04-0.10215493E-15 0.59600356E-10-0.32798959E-10
 -0.59158822E-07 0.30424105E-07-0.72193526E-07
     ROW  8
 -0.28661876E-09 0.20466093E-14 0.50446844E-09 0.50282915E-08 0.95008567E-06
 -0.26041568E-14-0.26191413E-09 0.13896925E-03-0.18675251E-08-0.41454248E-06
  0.14113273E-14 0.55246263E-10-0.88467176E-12-0.86499633E-05 0.55776991E-10
  0.37355863E-07-0.14722165E-15-0.45735080E-11
     ROW  9
 -0.15380232E-10 0.33666091E-06-0.32842084E-09-0.17810628E-04 0.96638637E-12
  0.11709254E-06 0.42803929E-09-0.18675251E-08 0.57289932E-04-0.41952114E-12
 -0.65083609E-06-0.16763694E-09-0.25813712E-06 0.24078203E-08-0.18743555E-04
 -0.68653139E-12 0.12646919E-06 0.22356822E-10
     ROW 10
 -0.13321858E-08-0.15619309E-09-0.26682167E-06-0.17025809E-11-0.28714814E-04
  0.32721416E-08 0.30465845E-06-0.41454248E-06-0.41952114E-12 0.26117281E-04
 -0.48098089E-08 0.57003303E-06 0.25236003E-16 0.14785359E-06-0.24990444E-12
 -0.22533919E-04 0.36739119E-09-0.17247318E-06
     ROW 11
  0.56536905E-09-0.19744803E-06 0.11121115E-06 0.19982206E-06 0.51061528E-09
 -0.43504504E-04-0.71665081E-06 0.14113273E-14-0.65083609E-06-0.48098089E-08
 -0.15906649E-04-0.13627403E-06-0.53014590E-10-0.69906899E-16-0.77271216E-07
  0.15714045E-08-0.27633467E-04 0.23335664E-06
     ROW 12
  0.10305341E-09-0.55958562E-07-0.25474086E-06 0.65578685E-10-0.39744669E-06
  0.70273928E-06-0.47285747E-04 0.55246263E-10-0.16763694E-09 0.57003303E-06
 -0.13627403E-06-0.26489321E-04 0.81970545E-16-0.67349930E-10 0.70695004E-10
  0.15867088E-06-0.23530003E-06-0.28918549E-04
     ROW 13
  0.94687977E-15-0.16443555E-10-0.29125111E-15-0.88512680E-07 0.26709577E-16
  0.65160866E-10-0.10215508E-15-0.88467176E-12-0.25813712E-06 0.25236107E-16
 -0.53014590E-10 0.81970456E-16 0.61122321E-04-0.57054976E-12 0.19153888E-06
 -0.26235935E-16 0.14990266E-10-0.24283991E-16
     ROW 14
 -0.43765762E-12 0.51902843E-15-0.86295059E-11 0.41887383E-12 0.96444874E-07
  0.42790786E-15 0.59600357E-10-0.86499633E-05 0.24078203E-08 0.14785359E-06
 -0.69906673E-16-0.67349930E-10-0.57054976E-12 0.41769636E-04-0.19814267E-08
 -0.23273937E-06 0.48339503E-15 0.24304052E-10
     ROW 15
  0.81217983E-13 0.10564571E-09 0.12489264E-11-0.18863741E-07-0.16254464E-12
  0.74938387E-07-0.32798959E-10 0.55776991E-10-0.18743555E-04-0.24990444E-12
 -0.77271216E-07 0.70695004E-10 0.19153888E-06-0.19814267E-08 0.10561184E-04
 -0.47512398E-12-0.22366410E-06-0.41180480E-10
     ROW 16
  0.45024100E-13 0.24781834E-12-0.99841635E-10 0.30508871E-13-0.35631453E-07
 -0.19637525E-10-0.59158822E-07 0.37355863E-07-0.68653139E-12-0.22533919E-04
  0.15714045E-08 0.15867088E-06-0.26235944E-16-0.23273937E-06-0.47512398E-12
 -0.12194402E-05-0.30377480E-08 0.17919966E-06
     ROW 17
 -0.97638249E-14 0.69069285E-11 0.51831335E-10-0.20111159E-08-0.46913188E-11
 -0.64002976E-07 0.30424105E-07-0.14722155E-15 0.12646919E-06 0.36739119E-09
 -0.27633467E-04-0.23530003E-06 0.14990266E-10 0.48339500E-15-0.22366410E-06
 -0.30377480E-08-0.16992646E-04-0.39865331E-07
     ROW 18
 -0.53359269E-13-0.27956565E-10 0.93202070E-11-0.15157736E-11 0.55002598E-08
 -0.19466182E-07-0.72193525E-07-0.45735080E-11 0.22356822E-10-0.17247318E-06
  0.23335664E-06-0.28918549E-04-0.24284053E-16 0.24304052E-10-0.41180480E-10
  0.17919966E-06-0.39865331E-07-0.20944352E-04
 eigenphases
 -0.9911393E-04 -0.6198842E-04 -0.3499816E-04 -0.1507901E-04 -0.1169284E-04
  0.3840867E-05  0.1517235E-04  0.3421455E-04  0.4101479E-04  0.4178941E-04
  0.6105707E-04  0.6262790E-04  0.1397024E-03  0.1687339E-03  0.1732899E-03
  0.2757186E-03  0.4041217E-03  0.1222822E-01
 eigenphase sum 0.134266E-01  scattering length=  -0.15662
 eps+pi 0.315502E+01  eps+2*pi 0.629661E+01

Iter =   6 c.s. =      0.07175277 angs^2  rmsk=     0.00000000
Time Now =       186.4687  Delta time =       146.5830 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 =       186.9494  Delta time =         0.4807 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
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    51
Number of partial waves (np) =    70
Number of asymptotic solutions on the right (NAsymR) =    18
Number of asymptotic solutions on the left (NAsymL) =    18
Maximum in the asymptotic region (lpasym) =   15
Number of partial waves in the asymptotic region (npasym) =   45
Number of orthogonality constraints (NOrthUse) =    0
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) =   15
Higest l used in the asymptotic potential (lpzb) =   30
Time Now =       186.9976  Delta time =         0.0483 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
 i =  1  lval =   4  stpote = -0.89551701E+01
 i =  2  lval =   3  stpote = -0.26966774E-04
 i =  3  lval =   3  stpote =  0.86470896E-14
 i =  4  lval =   3  stpote =  0.27379892E+00
Number of asymptotic regions =      18
Final point in integration =   0.51120066E+02
Iter =   1 c.s. =      4.23272838 angs^2  rmsk=     1.01081210
Iter =   2 c.s. =      2.94544161 angs^2  rmsk=     2.75886128
Iter =   3 c.s. =      4.46706600 angs^2  rmsk=     0.16883339
Iter =   4 c.s. =      4.50050701 angs^2  rmsk=     0.00571140
Iter =   5 c.s. =      4.50030607 angs^2  rmsk=     0.00008730
Iter =   6 c.s. =      4.50032634 angs^2  rmsk=     0.00000760
Iter =   7 c.s. =      4.50032634 angs^2  rmsk=     0.00000000
Iter =   8 c.s. =      4.50032634 angs^2  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
 -0.33960423E+01-0.53671410E+01 0.39944673E+01-0.10591187E+00-0.58336162E+00
 -0.13289618E+01-0.11345069E+00-0.76216241E-02-0.48389070E-01-0.10543716E+00
 -0.22023061E-01-0.93637771E-01-0.60032822E-04-0.16660615E-02-0.36938295E-02
 -0.48226066E-02 0.15642826E-02-0.18624836E-02
     ROW  2
 -0.53671411E+01-0.10489580E+02 0.13661076E+02-0.18031721E+00-0.11772846E+01
 -0.27514036E+01 0.63300783E+00-0.15361334E-01-0.86867373E-01-0.19343315E+00
 -0.70708973E-01-0.13651375E+00-0.33461276E-03-0.29179914E-02-0.59408551E-02
 -0.81434374E-02 0.73078062E-03-0.14886972E-02
     ROW  3
  0.39944676E+01 0.13661076E+02-0.16184660E+02 0.24151304E+00 0.12464813E+01
  0.34118417E+01-0.76680357E+00 0.15935816E-01 0.10610710E+00 0.19641303E+00
  0.93938950E-01 0.14584646E+00 0.30179527E-03 0.27852454E-02 0.71863748E-02
  0.79174504E-02 0.28015164E-05 0.12374463E-02
     ROW  4
 -0.10591188E+00-0.18031721E+00 0.24151304E+00 0.12158632E+00-0.20499454E-01
 -0.60358121E-01 0.14703408E-01-0.26343209E-03 0.14309806E-01-0.34672493E-02
 -0.36183369E-02-0.25699019E-02-0.15240407E-03-0.47507134E-04 0.57865327E-03
 -0.16755741E-03 0.20884201E-04-0.10770876E-03
     ROW  5
 -0.58336164E+00-0.11772846E+01 0.12464813E+01-0.20499454E-01 0.11018176E+00
 -0.30074060E+00 0.97721196E-01 0.65885218E-02-0.89297628E-02 0.86892289E-02
 -0.10374586E-01-0.11434490E-01-0.32765829E-04 0.84472006E-03-0.65016881E-03
 -0.18667009E-03 0.10779694E-04-0.66334792E-03
     ROW  6
 -0.13289619E+01-0.27514037E+01 0.34118417E+01-0.60358121E-01-0.30074061E+00
 -0.42369516E+00 0.11886280E+00-0.40255980E-02-0.14689488E-01-0.45146527E-01
  0.16128913E-02-0.20755217E-01-0.59205870E-04-0.73455659E-03 0.18109582E-03
 -0.14858820E-02-0.43233056E-03 0.51318676E-03
     ROW  7
 -0.11345066E+00 0.63300787E+00-0.76680361E+00 0.14703409E-01 0.97721200E-01
  0.11886281E+00 0.23525853E+00 0.14485151E-02 0.75501735E-02 0.13791851E-01
 -0.14194372E-01 0.20389389E-01-0.35405949E-04 0.51809440E-03 0.36788143E-03
 -0.50606778E-03-0.37865955E-03-0.67360258E-03
     ROW  8
 -0.76216243E-02-0.15361334E-01 0.15935816E-01-0.26343209E-03 0.65885218E-02
 -0.40255980E-02 0.14485151E-02 0.58092528E-01-0.11964593E-03-0.26382118E-02
 -0.15688700E-03-0.11956086E-03-0.10069574E-05 0.53864190E-02-0.83400115E-05
  0.17958815E-03 0.11889392E-04-0.56403074E-04
     ROW  9
 -0.48389072E-01-0.86867377E-01 0.10610710E+00 0.14309806E-01-0.89297632E-02
 -0.14689489E-01 0.75501733E-02-0.11964593E-03 0.87949585E-01-0.13012932E-02
 -0.96215481E-02-0.69878643E-03-0.32401532E-02-0.23220117E-04 0.70859088E-02
 -0.78674914E-04 0.73345459E-03-0.55425208E-04
     ROW 10
 -0.10543716E+00-0.19343316E+00 0.19641303E+00-0.34672493E-02 0.86892283E-02
 -0.45146528E-01 0.13791851E-01-0.26382118E-02-0.13012931E-02 0.90943873E-01
 -0.19538375E-02 0.80798740E-02-0.49880290E-05 0.26114995E-02-0.39410961E-04
  0.62247949E-02-0.81580511E-04-0.16283355E-02
     ROW 11
 -0.22023063E-01-0.70708975E-01 0.93938952E-01-0.36183370E-02-0.10374586E-01
  0.16128908E-02-0.14194372E-01-0.15688700E-03-0.96215481E-02-0.19538376E-02
  0.89748637E-01-0.36978686E-02 0.23278952E-04-0.62790830E-04-0.86514852E-03
  0.74166663E-04 0.40977865E-02 0.34139482E-02
     ROW 12
 -0.93637773E-01-0.13651375E+00 0.14584646E+00-0.25699019E-02-0.11434491E-01
 -0.20755217E-01 0.20389388E-01-0.11956086E-03-0.69878640E-03 0.80798740E-02
 -0.36978686E-02 0.86484650E-01 0.10089305E-04-0.44765863E-04 0.14194077E-03
  0.23946638E-02-0.37901601E-02 0.33804005E-02
     ROW 13
 -0.60032807E-04-0.33461269E-03 0.30179519E-03-0.15240407E-03-0.32765822E-04
 -0.59205853E-04-0.35405952E-04-0.10069573E-05-0.32401532E-02-0.49880279E-05
  0.23278952E-04 0.10089306E-04 0.32152204E-01-0.73076926E-06 0.17179961E-02
 -0.15009094E-05 0.23989895E-04 0.35388004E-05
     ROW 14
 -0.16660615E-02-0.29179915E-02 0.27852455E-02-0.47507136E-04 0.84472005E-03
 -0.73455660E-03 0.51809439E-03 0.53864190E-02-0.23220117E-04 0.26114995E-02
 -0.62790830E-04-0.44765863E-04-0.73076928E-06 0.36099326E-01-0.17929071E-05
 -0.25181143E-02 0.24858284E-05 0.35633773E-04
     ROW 15
 -0.36938298E-02-0.59408557E-02 0.71863753E-02 0.57865326E-03-0.65016887E-03
  0.18109568E-03 0.36788142E-03-0.83400123E-05 0.70859088E-02-0.39410969E-04
 -0.86514852E-03 0.14194077E-03 0.17179961E-02-0.17929072E-05 0.39173695E-01
  0.98694160E-05-0.31572096E-02-0.66084985E-04
     ROW 16
 -0.48226069E-02-0.81434378E-02 0.79174508E-02-0.16755742E-03-0.18667013E-03
 -0.14858821E-02-0.50606779E-03 0.17958815E-03-0.78674915E-04 0.62247949E-02
  0.74166662E-04 0.23946638E-02-0.15009095E-05-0.25181143E-02 0.98694162E-05
  0.39099622E-01-0.61348596E-04 0.27498238E-02
     ROW 17
  0.15642827E-02 0.73078101E-03 0.28010894E-05 0.20884209E-04 0.10779735E-04
 -0.43233046E-03-0.37865955E-03 0.11889393E-04 0.73345460E-03-0.81580505E-04
  0.40977866E-02-0.37901601E-02 0.23989895E-04 0.24858285E-05-0.31572096E-02
 -0.61348596E-04 0.37945251E-01-0.67255352E-03
     ROW 18
 -0.18624837E-02-0.14886974E-02 0.12374464E-02-0.10770876E-03-0.66334794E-03
  0.51318672E-03-0.67360258E-03-0.56403074E-04-0.55425209E-04-0.16283355E-02
  0.34139482E-02 0.33804005E-02 0.35388004E-05 0.35633773E-04-0.66084985E-04
  0.27498238E-02-0.67255352E-03 0.37465330E-01
 eigenphases
 -0.1537264E+01 -0.1204266E+01  0.3106629E-01  0.3250356E-01  0.3492927E-01
  0.3627259E-01  0.4108525E-01  0.4136919E-01  0.5854932E-01  0.7552340E-01
  0.7877515E-01  0.9278436E-01  0.9803858E-01  0.1298003E+00  0.1888416E+00
  0.2636051E+00  0.3305064E+00  0.9725617E+00
 eigenphase sum-0.235317E+00  scattering length=   0.16146
 eps+pi 0.290628E+01  eps+2*pi 0.604787E+01

Iter =   8 c.s. =      4.50032634 angs^2  rmsk=     0.00000000
Time Now =       389.0944  Delta time =       202.0968 End ScatStab
Time Now =       389.1031  Delta time =         0.0087 Finalize