/scratch2/people/lucchese/polyangd/tests/test16.job
 N2, ND Gamess output, static exchange
 In the region of the pi-g shape resonance
 Do all symmetries and calculate DCS
Thu Jan 25 16:44:26 CST 2001
0.065u 0.053s 0:00.13 84.6% 0+0k 0+0io 0pf+0w

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

wrkdir = tst156554
Moving to /scratch2/lucchese/tst156554

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


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

 PtGrp 'D2h' # point group to use
 DoSym  'yes'  # compute the blms
 LMax   15     # maximum l to be used for wave functions
 LMaxI  30     # maximum l value used to determine numerical angular grids
 LMaxA  12     # maximum l included at large r
 LMax2  30     # maximum l to be used for potentials
 PrintFlag 0   # no extra printing
 MMax   -1     # maximum m to use (-1 means use LMax)
 MMaxI  -1     # maximum m to use in angular integrations (-1 means us LMaxI)
 ECenter  0.0 0.0 0.0 # center for exapnding about
 RMax  12.0    # maximum R in inner grid
 EMax  50.0    # EMax, maximum asymptotic energy in eV
  EngForm      # Energy formulas
   0 0
  End
  PCutRd  1.0e-8  # cutoff factor used in the radial grids
  RotateForm
 1      # one rotations, z axis to x axis
 2 90.0 # 2 - y axis, 90.0 rotation angle
 0.0 0.0 0.0 # do not translate
  End
 ScatEng  1  5.0   # list of scattering energies
 FegeEng 0.477398   # Energy correction used in the fege potential
 LMaxK    4    # Maximum l in the K matirx
IterMax  15    # Maximum Number of iterations
GrnType  0     # type of Green function (0 -> K matrix, 1 -> T matrix)
CnvgKMat 1.0e-6 # Convergence of the K matrix
NIntReg  10    # Number of integration regions, number needed is controlled
               # by the instability in the integrator
LMaxEx   -1    # -1 implies all terms (2*LMax) alternatively one can use just
               # LMax to save computer time

**********************************************************************
Convert - Convert file /scratch2/people/lucchese/polyangd/tests/test16.ndg
          using the ndg conversion program
**********************************************************************


----------------------------------------------------------------------
ndgcnv - ND Gamess conversion program
----------------------------------------------------------------------

 Begining timer Thu Jan 25 16:44:28 2001
 Unit which contains output from ND Gamess (iuin) =   50
 Output unit for geometry information (iugeom) =   51
 Output unit for orbital information (iuorb) =   82
 Expansion center is (in atomic units) -
     0.0000000000   0.0000000000   0.0000000000
 Convert G90 output Thu Jan 25 16:44:28 2001
 delt cpu =     0.0  tot cpu =     0.0  tot wall =     0.0
Thu Jan 25 16:44:28 CST 2001
0.095u 0.107s 0:00.26 73.0% 0+0k 2+3io 0pf+0w

**********************************************************************
GetBlms - Compute blms for point group D2h
**********************************************************************


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

 Begining timer Thu Jan 25 16:44:28 2001
 lmax =   30
 iuout (unit to put out final bs formatted) =   42
 iumatrep (unit for output of matrix representation of the group    0
 iprnfg =    0
 calculation type (calctp) = table
 representation form (rtype) = real
 Number of redundant theta regions (1 or 2) (nthd) =    2
 Number of redundant phi regions (1, 2, or 4) (nphid) =    4
 The representation is expected to be real
 Symmetry Information - Table form
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 AG        1         1        136       1  1  1  1  1  1  1
 B1G       1         2        120       1 -1 -1  1  1 -1 -1
 B2G       1         3        120      -1  1 -1  1 -1  1 -1
 B3G       1         4        120      -1 -1  1  1 -1 -1  1
 AU        1         5        105       1  1  1 -1 -1 -1 -1
 B1U       1         6        120       1 -1 -1 -1 -1  1  1
 B2U       1         7        120      -1  1 -1 -1  1 -1  1
 B3U       1         8        120      -1 -1  1 -1  1  1 -1
 Generate blms Thu Jan 25 16:44:28 2001
 delt cpu =     0.0  tot cpu =     0.0  tot wall =     0.0

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

 Begining timer Thu Jan 25 16:44:28 2001
 lmax =   15
 iuout (unit to put out final bs formatted) =   40
 iumatrep (unit for output of matrix representation of the group    0
 iprnfg =    0
 calculation type (calctp) = table
 representation form (rtype) = real
 Number of redundant theta regions (1 or 2) (nthd) =    2
 Number of redundant phi regions (1, 2, or 4) (nphid) =    4
 The representation is expected to be real
 Symmetry Information - Table form
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 AG        1         1         36       1  1  1  1  1  1  1
 B1G       1         2         28       1 -1 -1  1  1 -1 -1
 B2G       1         3         28      -1  1 -1  1 -1  1 -1
 B3G       1         4         28      -1 -1  1  1 -1 -1  1
 AU        1         5         28       1  1  1 -1 -1 -1 -1
 B1U       1         6         36       1 -1 -1 -1 -1  1  1
 B2U       1         7         36      -1  1 -1 -1  1 -1  1
 B3U       1         8         36      -1 -1  1 -1  1  1 -1
 Generate blms Thu Jan 25 16:44:28 2001
 delt cpu =     0.0  tot cpu =     0.0  tot wall =     0.0

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

 Begining timer Thu Jan 25 16:44:28 2001
input unit for the blms (iuin) =   40
 iumatrep (unit for output of matrix representation of the group   43
 iprnfg =    0
 representation form (rtype) = real
 The representation is expected to be real
 Symmetry Information
 Number of symmetry operations =     8
 symmetry operations
   1   0.000000E+00   0.000000E+00   0.100000E+01   0.000000E+00   0.000000E+00
   2   0.000000E+00   0.000000E+00   0.100000E+01   0.180000E+03   0.200000E+01
   3   0.000000E+00   0.100000E+01   0.000000E+00   0.180000E+03   0.200000E+01
   4   0.100000E+01   0.000000E+00   0.000000E+00   0.180000E+03   0.200000E+01
   5   0.000000E+00   0.000000E+00   0.100000E+01   0.180000E+03   0.300000E+01
   6   0.000000E+00   0.000000E+00   0.100000E+01   0.000000E+00   0.100000E+01
   7   0.000000E+00  -0.100000E+01   0.000000E+00   0.000000E+00   0.100000E+01
   8   0.100000E+01   0.000000E+00   0.000000E+00   0.000000E+00   0.100000E+01
     REAL PART - character table (ctab) matrix
     ROW  1
  0.10000000E+01 0.10000000E+01 0.10000000E+01 0.10000000E+01 0.10000000E+01
  0.10000000E+01 0.10000000E+01 0.10000000E+01
     ROW  2
  0.10000000E+01 0.10000000E+01-0.10000000E+01-0.10000000E+01 0.10000000E+01
  0.10000000E+01-0.10000000E+01-0.10000000E+01
     ROW  3
  0.10000000E+01-0.10000000E+01 0.10000000E+01-0.10000000E+01 0.10000000E+01
 -0.10000000E+01 0.10000000E+01-0.10000000E+01
     ROW  4
  0.10000000E+01-0.10000000E+01-0.10000000E+01 0.10000000E+01 0.10000000E+01
 -0.10000000E+01-0.10000000E+01 0.10000000E+01
     ROW  5
  0.10000000E+01 0.10000000E+01 0.10000000E+01 0.10000000E+01-0.10000000E+01
 -0.10000000E+01-0.10000000E+01-0.10000000E+01
     ROW  6
  0.10000000E+01 0.10000000E+01-0.10000000E+01-0.10000000E+01-0.10000000E+01
 -0.10000000E+01 0.10000000E+01 0.10000000E+01
     ROW  7
  0.10000000E+01-0.10000000E+01 0.10000000E+01-0.10000000E+01-0.10000000E+01
  0.10000000E+01-0.10000000E+01 0.10000000E+01
     ROW  8
  0.10000000E+01-0.10000000E+01-0.10000000E+01 0.10000000E+01-0.10000000E+01
  0.10000000E+01 0.10000000E+01-0.10000000E+01
 The dimension of each irreducable representation is
    AG    (  1)    B1G   (  1)    B2G   (  1)    B3G   (  1)    AU    (  1)
    B1U   (  1)    B2U   (  1)    B3U   (  1)
 Number of symmetry operations in the abelian subgroup (excluding E) =    7
 The operations are -
     2     3     4     5     6     7     8
 Generate blms Thu Jan 25 16:44:29 2001
 delt cpu =     0.0  tot cpu =     0.0  tot wall =     1.0
Thu Jan 25 16:44:29 CST 2001
0.299u 0.245s 0:00.67 79.1% 0+0k 24+7io 0pf+0w

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

Change molecular orientation using RotateForm
 Begining timer Thu Jan 25 16:44:29 2001

----------------------------------------------------------------------
Rotate - Rotate and Translate the Molecule
----------------------------------------------------------------------

Unit for input of geometry (iugeom) =   81
Unit for input of basis function and orbital information (iuorb) =   83
Unit for output of geometry information (iugeomo) =    51
Unit for output of basis function and orbital information (iuorbo) =   82
Print flag (iPrnFg) =     0
Number of rotation (NumRot) =    1
Rotation axis =  2 or y  angle =  90.00000 Degs
Translate molecule using    0.00000   0.00000   0.00000
N2 TZV SCF basis set
 Rotations done Thu Jan 25 16:44:29 2001
 delt cpu =     0.0  tot cpu =     0.0  tot wall =     0.0
Thu Jan 25 16:44:29 CST 2001
0.111u 0.132s 0:00.29 82.7% 0+0k 2+2io 0pf+0w

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

Unit for geometry information (iUGeom) =   51
Unit fo basis function and orbital coefficients (iUOrb) =   82
Unit for the generated grid (iUGrd) =   54
Maximum R in the grid (RMax) =    12.00000
Factors to determine step sizes in the various regions:
In regions controlled by Gaussians (HFacGauss) =   30.0
In regions controlled by the wave length (HFacWave) =  120.0
Maximum asymptotic kinetic energy (EMAx) =  50.00000 eV

    1  Center at =     0.00000  Alpha Max = 0.10000E+01
    2  Center at =     1.03400  Alpha Max = 0.13520E+05

Generated Grid

  irg  nin  ntot      step          R end
    1   32    32    0.10541E-01     0.33731
    2   32    64    0.10990E-01     0.68898
    3    8    72    0.90272E-02     0.76120
    4    8    80    0.71377E-02     0.81830
    5    8    88    0.56436E-02     0.86345
    6    8    96    0.44623E-02     0.89915
    7    8   104    0.35283E-02     0.92738
    8    8   112    0.27898E-02     0.94969
    9    8   120    0.22058E-02     0.96734
   10    8   128    0.17441E-02     0.98129
   11    8   136    0.13790E-02     0.99233
   12    8   144    0.10904E-02     1.00105
   13    8   152    0.86215E-03     1.00795
   14    8   160    0.68169E-03     1.01340
   15    8   168    0.53900E-03     1.01771
   16    8   176    0.42618E-03     1.02112
   17    8   184    0.33697E-03     1.02382
   18    8   192    0.26644E-03     1.02595
   19    8   200    0.21067E-03     1.02763
   20    8   208    0.16657E-03     1.02897
   21    8   216    0.13171E-03     1.03002
   22    8   224    0.10414E-03     1.03085
   23   32   256    0.90655E-04     1.03375
   24    8   264    0.30761E-04     1.03400
   25   32   296    0.90655E-04     1.03690
   26    8   304    0.96698E-04     1.03767
   27    8   312    0.12248E-03     1.03865
   28    8   320    0.15515E-03     1.03990
   29    8   328    0.19652E-03     1.04147
   30    8   336    0.24892E-03     1.04346
   31    8   344    0.31530E-03     1.04598
   32    8   352    0.39939E-03     1.04918
   33    8   360    0.50589E-03     1.05322
   34    8   368    0.64079E-03     1.05835
   35    8   376    0.81167E-03     1.06484
   36    8   384    0.10281E-02     1.07307
   37    8   392    0.13023E-02     1.08349
   38    8   400    0.16496E-02     1.09668
   39    8   408    0.20894E-02     1.11340
   40    8   416    0.26466E-02     1.13457
   41    8   424    0.33524E-02     1.16139
   42    8   432    0.42464E-02     1.19536
   43    8   440    0.53787E-02     1.23839
   44    8   448    0.68130E-02     1.29290
   45    8   456    0.86299E-02     1.36193
   46    8   464    0.10931E-01     1.44938
   47   64   528    0.13657E-01     2.32341
   48   64   592    0.13657E-01     3.19743
   49   64   656    0.13657E-01     4.07146
   50   64   720    0.13657E-01     4.94549
   51   64   784    0.13657E-01     5.81951
   52   64   848    0.13657E-01     6.69354
   53   64   912    0.13657E-01     7.56756
   54   64   976    0.13657E-01     8.44159
   55   64  1040    0.13657E-01     9.31561
   56   64  1104    0.13657E-01    10.18964
   57   64  1168    0.13657E-01    11.06366
   58   64  1232    0.13657E-01    11.93769
   59    8  1240    0.77891E-02    12.00000

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

 Begining timer Thu Jan 25 16:44:29 2001
Maximum scattering l (lmaxs) =   15
Maximum scattering m (mmaxs) =   15
Maximum numerical integration l (lmaxi) =   30
Maximum numerical integration m (mmaxi) =   30
Minimum l to include in the asymptotic region (lmasym) =   12
Parameter used to determine the cutoff points (pcutar) =  0.10000000E-07
Input unit for full symmetry blms (iuins) =   40
Input unit for abelian sub-group blms (iuini) =   42
Unit for geometry information (iugeom) =   51
Unit for radial grid information (iugrd) =   54
Output unit for angular grid and functions (iuang) =   41
Output unit for angular grid cutoffs (iuanrd) =   62
Print flag (iprnfg) =    0
 Actual value of lmasym found =     15
Number of regions of the same l expansion (NAngReg) =   11
 Point group from iuins is D2h
 From iuins nthd =    2  nphid =    4  nabop =    7

 Number of radial functions in full symmetry
   1 Symmetry type AG    1  Number of radial functions =     36
   2 Symmetry type B1G   1  Number of radial functions =     28
   3 Symmetry type B2G   1  Number of radial functions =     28
   4 Symmetry type B3G   1  Number of radial functions =     28
   5 Symmetry type AU    1  Number of radial functions =     28
   6 Symmetry type B1U   1  Number of radial functions =     36
   7 Symmetry type B2U   1  Number of radial functions =     36
   8 Symmetry type B3U   1  Number of radial functions =     36

 Number of radial functions in abelian subgroup
   1 Symmetry type AG    1  Number of radial functions =    136
   2 Symmetry type B1G   1  Number of radial functions =    120
   3 Symmetry type B2G   1  Number of radial functions =    120
   4 Symmetry type B3G   1  Number of radial functions =    120
   5 Symmetry type AU    1  Number of radial functions =    105
   6 Symmetry type B1U   1  Number of radial functions =    120
   7 Symmetry type B2U   1  Number of radial functions =    120
   8 Symmetry type B3U   1  Number of radial functions =    120

 For analytic integrations ntheta =     16  nphi =     16
 For numerical integrations ntheti =     32 nphii =     31

 Maximum parameters needed
 Parameter         Value  Value Needed
     maxlm           120            36
    maxlma           680           136
    maxlmh           400            36
    maxthe            58            16
    maxphi           110            16
    maxthi           112            32
    maxpii           220            31
    maxfun          2601           256
    maxfub         10201           961
 Define angular grid Thu Jan 25 16:44:32 2001
 delt cpu =     3.1  tot cpu =     3.1  tot wall =     3.0
3.001u 0.453s 0:03.71 92.9% 0+0k 4+7io 0pf+0w

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

 Unit for geometry information (iugeom) =   51
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for information about l cutoff regions (iuanrd) =   62
 Unit for basis function and orbital coefficients (iuorb) =  -82
 First orbital to expand (mofr) =    0
 Last orbital to expand (moto) =    0
 Output file for rotated and typed orbitals (iUOrbSym) =   52
 Begining timer Thu Jan 25 16:44:32 2001

 R of maximum density
     1  AG    1 at max irg =   40  r =   1.03990
     2  B3U   1 at max irg =   40  r =   1.03990
     3  AG    1 at max irg =   32  r =   1.03375
     4  B3U   1 at max irg =   61  r =   1.77714
     5  AG    1 at max irg =   61  r =   1.77714
     6  B1U   1 at max irg =   56  r =   1.29290
     7  B2U   1 at max irg =   56  r =   1.29290

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

Rotation coefficients for orbital     2  grp =    2 B3U   1
     2  1.0000000000

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

Rotation coefficients for orbital     4  grp =    4 B3U   1
     4  1.0000000000

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

Rotation coefficients for orbital     6  grp =    6 B1U   1
     6  1.0000000000

Rotation coefficients for orbital     7  grp =    7 B2U   1
     7  1.0000000000
Number of orbital groups and degeneracis are         7
  1  1  1  1  1  1  1
Number of orbital groups and number of electrons when fully occupied
         7
  2  2  2  2  2  2  2
 Compute final expansions Thu Jan 25 16:44:37 2001
 delt cpu =     4.4  tot cpu =     4.4  tot wall =     5.0
Thu Jan 25 16:44:37 CST 2001
7.295u 0.592s 0:08.40 93.8% 0+0k 7+9io 0pf+0w

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

 Unit for geometry information (iugeom) =   51
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for information about l cutoff regions (iuanrd) =   62
 Unit for basis function and orbital coefficients (iuorb) =   52
 Unit for output of single center expanded orbitals (iuout) =   55
 First orbital to expand (mofr) =    0
 Last orbital to expand (moto) =    0
 Begining timer Thu Jan 25 16:44:37 2001
 Number of r points in each I/O block (nrpibk) =  113
 Number of blocks in each function (nblks) =   12
 Number of r points in each in memory block (nrpibko) =  452
 Direct access record sizxe (real words) (nsize) = 4068
 Total scratch file size in bytes =        2733696

 Normalization integral
 Sum(    1) =   0.1127024303
 Sum(    2) =   0.0855423448
 Sum(    3) =   0.2566270234
 Sum(    4) =   0.0370086733
 Sum(    5) =   0.0822414909
 Sum(    6) =   0.1439225788
 Sum(    7) =   0.0139026346
 Sum(    8) =   0.0291955296
 Sum(    9) =   0.0350346238
 Sum(   10) =   0.0642301024
 Sum(   11) =   0.0051714384
 Sum(   12) =   0.0106383860
 Sum(   13) =   0.0117022187
 Sum(   14) =   0.0144884469
 Sum(   15) =   0.0271657912
 Sum(   16) =   0.0020201370
 Sum(   17) =   0.0041150930
 Sum(   18) =   0.0043670345
 Sum(   19) =   0.0049129069
 Sum(   20) =   0.0061866079
 Sum(   21) =   0.0117545056
 Sum(   22) =   0.0008394381
 Sum(   23) =   0.0017006794
 Sum(   24) =   0.0017715396
 Sum(   25) =   0.0019121347
 Sum(   26) =   0.0021798263
 Sum(   27) =   0.0027743081
 Sum(   28) =   0.0053173726
 Sum(   29) =   0.0003735639
 Sum(   30) =   0.0007543116
 Sum(   31) =   0.0007771691
 Sum(   32) =   0.0008203438
 Sum(   33) =   0.0008949172
 Sum(   34) =   0.0010291472
 Sum(   35) =   0.0013194026
 Sum(   36) =   0.0025445094
 Total      =   0.9879386615
 Orbital     1 of  AG    1 symmetry
     Normalization coefficient =   1.00608578

 Normalization integral
 Sum(    1) =   0.2803755877
 Sum(    2) =   0.1208278927
 Sum(    3) =   0.2013797996
 Sum(    4) =   0.0465641984
 Sum(    5) =   0.0543248890
 Sum(    6) =   0.0977847635
 Sum(    7) =   0.0170695572
 Sum(    8) =   0.0184351170
 Sum(    9) =   0.0225317963
 Sum(   10) =   0.0418447199
 Sum(   11) =   0.0064622208
 Sum(   12) =   0.0067699431
 Sum(   13) =   0.0075436443
 Sum(   14) =   0.0094295403
 Sum(   15) =   0.0178113055
 Sum(   16) =   0.0025967334
 Sum(   17) =   0.0026791681
 Sum(   18) =   0.0028705340
 Sum(   19) =   0.0032532648
 Sum(   20) =   0.0041207861
 Sum(   21) =   0.0078669048
 Sum(   22) =   0.0011143717
 Sum(   23) =   0.0011396978
 Sum(   24) =   0.0011959778
 Sum(   25) =   0.0012984869
 Sum(   26) =   0.0014873503
 Sum(   27) =   0.0019004865
 Sum(   28) =   0.0036547298
 Sum(   29) =   0.0005136723
 Sum(   30) =   0.0005224530
 Sum(   31) =   0.0005414510
 Sum(   32) =   0.0005742649
 Sum(   33) =   0.0006289534
 Sum(   34) =   0.0007257077
 Sum(   35) =   0.0009330354
 Sum(   36) =   0.0018038149
 Total      =   0.9905768196
 Orbital     2 of  B3U   1 symmetry
     Normalization coefficient =   1.00474515

 Normalization integral
 Sum(    1) =   0.9161418528
 Sum(    2) =   0.0042249199
 Sum(    3) =   0.0126747591
 Sum(    4) =   0.0053324103
 Sum(    5) =   0.0118498003
 Sum(    6) =   0.0207371482
 Sum(    7) =   0.0017021062
 Sum(    8) =   0.0035744228
 Sum(    9) =   0.0042893065
 Sum(   10) =   0.0078637256
 Sum(   11) =   0.0004946517
 Sum(   12) =   0.0010175691
 Sum(   13) =   0.0011193256
 Sum(   14) =   0.0013858308
 Sum(   15) =   0.0025984297
 Sum(   16) =   0.0001595726
 Sum(   17) =   0.0003250553
 Sum(   18) =   0.0003449565
 Sum(   19) =   0.0003880756
 Sum(   20) =   0.0004886868
 Sum(   21) =   0.0009285020
 Sum(   22) =   0.0000579837
 Sum(   23) =   0.0001174735
 Sum(   24) =   0.0001223682
 Sum(   25) =   0.0001320797
 Sum(   26) =   0.0001505705
 Sum(   27) =   0.0001916342
 Sum(   28) =   0.0003672959
 Sum(   29) =   0.0000234358
 Sum(   30) =   0.0000473223
 Sum(   31) =   0.0000487563
 Sum(   32) =   0.0000514649
 Sum(   33) =   0.0000561433
 Sum(   34) =   0.0000645644
 Sum(   35) =   0.0000827739
 Sum(   36) =   0.0001596324
 Total      =   0.9993146057
 Orbital     3 of  AG    1 symmetry
     Normalization coefficient =   1.00034287

 Normalization integral
 Sum(    1) =   0.9074886313
 Sum(    2) =   0.0246614005
 Sum(    3) =   0.0411023332
 Sum(    4) =   0.0035398471
 Sum(    5) =   0.0041298211
 Sum(    6) =   0.0074336759
 Sum(    7) =   0.0010978778
 Sum(    8) =   0.0011857077
 Sum(    9) =   0.0014491976
 Sum(   10) =   0.0026913646
 Sum(   11) =   0.0003671859
 Sum(   12) =   0.0003846708
 Sum(   13) =   0.0004286328
 Sum(   14) =   0.0005357902
 Sum(   15) =   0.0010120458
 Sum(   16) =   0.0001344518
 Sum(   17) =   0.0001387200
 Sum(   18) =   0.0001486284
 Sum(   19) =   0.0001684452
 Sum(   20) =   0.0002133632
 Sum(   21) =   0.0004073272
 Sum(   22) =   0.0000541777
 Sum(   23) =   0.0000554090
 Sum(   24) =   0.0000581451
 Sum(   25) =   0.0000631289
 Sum(   26) =   0.0000723109
 Sum(   27) =   0.0000923965
 Sum(   28) =   0.0001776831
 Sum(   29) =   0.0000238605
 Sum(   30) =   0.0000242684
 Sum(   31) =   0.0000251509
 Sum(   32) =   0.0000266751
 Sum(   33) =   0.0000292154
 Sum(   34) =   0.0000337098
 Sum(   35) =   0.0000433403
 Sum(   36) =   0.0000837889
 Total      =   0.9995823784
 Orbital     4 of  B3U   1 symmetry
     Normalization coefficient =   1.00020888

 Normalization integral
 Sum(    1) =   0.5530617446
 Sum(    2) =   0.1030875786
 Sum(    3) =   0.3092627357
 Sum(    4) =   0.0043118739
 Sum(    5) =   0.0095819419
 Sum(    6) =   0.0167683982
 Sum(    7) =   0.0002888085
 Sum(    8) =   0.0006064978
 Sum(    9) =   0.0007277973
 Sum(   10) =   0.0013342949
 Sum(   11) =   0.0000438357
 Sum(   12) =   0.0000901763
 Sum(   13) =   0.0000991939
 Sum(   14) =   0.0001228115
 Sum(   15) =   0.0002302713
 Sum(   16) =   0.0000116869
 Sum(   17) =   0.0000238067
 Sum(   18) =   0.0000252643
 Sum(   19) =   0.0000284222
 Sum(   20) =   0.0000357909
 Sum(   21) =   0.0000680024
 Sum(   22) =   0.0000043795
 Sum(   23) =   0.0000088728
 Sum(   24) =   0.0000092424
 Sum(   25) =   0.0000099760
 Sum(   26) =   0.0000113725
 Sum(   27) =   0.0000144741
 Sum(   28) =   0.0000277417
 Sum(   29) =   0.0000019083
 Sum(   30) =   0.0000038532
 Sum(   31) =   0.0000039700
 Sum(   32) =   0.0000041905
 Sum(   33) =   0.0000045715
 Sum(   34) =   0.0000052572
 Sum(   35) =   0.0000067399
 Sum(   36) =   0.0000129980
 Total      =   0.9999404811
 Orbital     5 of  AG    1 symmetry
     Normalization coefficient =   1.00002976

 Normalization integral
 Sum(    1) =   0.8630206201
 Sum(    2) =   0.0461581968
 Sum(    3) =   0.0769303280
 Sum(    4) =   0.0026832580
 Sum(    5) =   0.0050087482
 Sum(    6) =   0.0037565612
 Sum(    7) =   0.0003233214
 Sum(    8) =   0.0006235484
 Sum(    9) =   0.0005487226
 Sum(   10) =   0.0003962996
 Sum(   11) =   0.0000535870
 Sum(   12) =   0.0001047923
 Sum(   13) =   0.0000973071
 Sum(   14) =   0.0000834061
 Sum(   15) =   0.0000590793
 Sum(   16) =   0.0000112722
 Sum(   17) =   0.0000222028
 Sum(   18) =   0.0000211455
 Sum(   19) =   0.0000192575
 Sum(   20) =   0.0000162619
 Sum(   21) =   0.0000113833
 Sum(   22) =   0.0000028420
 Sum(   23) =   0.0000056216
 Sum(   24) =   0.0000054300
 Sum(   25) =   0.0000050948
 Sum(   26) =   0.0000045853
 Sum(   27) =   0.0000038350
 Sum(   28) =   0.0000026632
 Sum(   29) =   0.0000009244
 Sum(   30) =   0.0000018333
 Sum(   31) =   0.0000017863
 Sum(   32) =   0.0000017051
 Sum(   33) =   0.0000015845
 Sum(   34) =   0.0000014148
 Sum(   35) =   0.0000011753
 Sum(   36) =   0.0000008115
 Total      =   0.9999906064
 Orbital     6 of  B1U   1 symmetry
     Normalization coefficient =   1.00000470

 Normalization integral
 Sum(    1) =   0.8630206201
 Sum(    2) =   0.0076930328
 Sum(    3) =   0.1153954920
 Sum(    4) =   0.0001788839
 Sum(    5) =   0.0018782806
 Sum(    6) =   0.0093914029
 Sum(    7) =   0.0000115472
 Sum(    8) =   0.0001122387
 Sum(    9) =   0.0003810573
 Sum(   10) =   0.0013870487
 Sum(   11) =   0.0000011908
 Sum(   12) =   0.0000112277
 Sum(   13) =   0.0000347525
 Sum(   14) =   0.0000851437
 Sum(   15) =   0.0002658570
 Sum(   16) =   0.0000001708
 Sum(   17) =   0.0000015859
 Sum(   18) =   0.0000047200
 Sum(   19) =   0.0000104847
 Sum(   20) =   0.0000219536
 Sum(   21) =   0.0000626083
 Sum(   22) =   0.0000000312
 Sum(   23) =   0.0000002875
 Sum(   24) =   0.0000008380
 Sum(   25) =   0.0000017832
 Sum(   26) =   0.0000033764
 Sum(   27) =   0.0000064449
 Sum(   28) =   0.0000173106
 Sum(   29) =   0.0000000077
 Sum(   30) =   0.0000000705
 Sum(   31) =   0.0000002030
 Sum(   32) =   0.0000004220
 Sum(   33) =   0.0000007640
 Sum(   34) =   0.0000013168
 Sum(   35) =   0.0000023647
 Sum(   36) =   0.0000060866
 Total      =   0.9999906064
 Orbital     7 of  B2U   1 symmetry
     Normalization coefficient =   1.00000470
 Compute final expansions Thu Jan 25 16:44:58 2001
 delt cpu =    19.7  tot cpu =    19.7  tot wall =    21.0
Thu Jan 25 16:44:58 CST 2001
26.141u 1.512s 0:29.45 93.8% 0+0k 7+14io 0pf+0w

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


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

 Begining timer Thu Jan 25 16:44:58 2001
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for angular grid cutoff information (iuanrd) =   62
 Unit for input of expanded orbitals (iuxorb) =   55
 Unit for output of density (iuden) =   56
Print flag =    0
 Compute density Thu Jan 25 16:45:04 2001
 delt cpu =     5.4  tot cpu =     5.4  tot wall =     6.0
Thu Jan 25 16:45:04 CST 2001
5.126u 0.457s 0:05.94 93.7% 0+0k 1+5io 0pf+0w

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

 Unit for geometry information (iugeom) =   51
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of static potential (iustpt) =   57
 Begining timer Thu Jan 25 16:45:04 2001
 vasymp =  0.14000000E+02 facnorm =  0.10000000E+01
 Electronic part Thu Jan 25 16:45:06 2001
 delt cpu =     1.7  tot cpu =     1.7  tot wall =     2.0
 Nuclear part Thu Jan 25 16:45:07 2001
 delt cpu =     0.9  tot cpu =     2.6  tot wall =     3.0
Thu Jan 25 16:45:07 CST 2001
7.460u 0.803s 0:08.89 92.9% 0+0k 1+7io 0pf+0w
Thu Jan 25 16:45:07 CST 2001
7.481u 0.840s 0:08.96 92.8% 0+0k 1+7io 0pf+0w

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


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

 ScatContSym 'AG'  # Scattering symmetry

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


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


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

 Begining timer Thu Jan 25 16:45:08 2001
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.50000000E+01 eV (  0.18374655E+00 AU)
 Compute fege potential Thu Jan 25 16:45:13 2001
 delt cpu =     5.0  tot cpu =     5.0  tot wall =     5.0
Thu Jan 25 16:45:13 CST 2001
4.722u 0.560s 0:05.81 90.8% 0+0k 0+6io 0pf+0w
Thu Jan 25 16:45:13 CST 2001
4.725u 0.571s 0:05.82 90.8% 0+0k 0+6io 0pf+0w

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

 Begining timer Thu Jan 25 16:45:13 2001
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =    0
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =AG
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    10
Number of points per region =   125
Number of partial waves (np) =    36
Number of asymptotic solutions on the right (NAsymR) =     6
Number of asymptotic solutions on the left (NAsymL) =     6
 Number of orthogonality constraints (NOrthUse) =    0

 Maximum l used in usual function (lmaxa) =   15
 Maximum m used in usual function (mmaxa) =   15
 Maxamum l used in expanding static potential (lpotct) =   30
 Maximum l used in exapnding the exchange potential (lmaxab) =   30
 Maximum m used potentials (mmaxab) =   30
 Higest l included in the expansion of the wave function (lnp) =   14
 Higest l included in the K matrix (lna) =    4
 Highest l used at large r (lpasym) =   15
 Higest l used in the asymptotic potential (lpzb) =   30

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.010541    0.337310
     2       32       64    0.010990    0.688982
     3        8       72    0.009027    0.761200
     4        8       80    0.007138    0.818301
     5        8       88    0.005644    0.863450
     6        8       96    0.004462    0.899149
     7        8      104    0.003528    0.927376
     8        8      112    0.002790    0.949694
     9        8      120    0.002206    0.967340
    10        8      128    0.001744    0.981293
    11        8      136    0.001379    0.992326
    12        8      144    0.001090    1.001049
    13        8      152    0.000862    1.007946
    14        8      160    0.000682    1.013399
    15        8      168    0.000539    1.017712
    16        8      176    0.000426    1.021121
    17        8      184    0.000337    1.023817
    18        8      192    0.000266    1.025948
    19        8      200    0.000211    1.027634
    20        8      208    0.000167    1.028966
    21        8      216    0.000132    1.030020
    22        8      224    0.000104    1.030853
    23       32      256    0.000091    1.033754
    24        8      264    0.000031    1.034000
    25       32      296    0.000091    1.036901
    26        8      304    0.000097    1.037675
    27        8      312    0.000122    1.038654
    28        8      320    0.000155    1.039896
    29        8      328    0.000197    1.041468
    30        8      336    0.000249    1.043459
    31        8      344    0.000315    1.045982
    32        8      352    0.000399    1.049177
    33        8      360    0.000506    1.053224
    34        8      368    0.000641    1.058350
    35        8      376    0.000812    1.064844
    36        8      384    0.001028    1.073068
    37        8      392    0.001302    1.083487
    38        8      400    0.001650    1.096683
    39        8      408    0.002089    1.113399
    40        8      416    0.002647    1.134572
    41        8      424    0.003352    1.161391
    42        8      432    0.004246    1.195362
    43        8      440    0.005379    1.238391
    44        8      448    0.006813    1.292896
    45        8      456    0.008630    1.361935
    46        8      464    0.010931    1.449384
    47       64      528    0.013657    2.323409
    48       64      592    0.013657    3.197434
    49       64      656    0.013657    4.071460
    50       64      720    0.013657    4.945485
    51       64      784    0.013657    5.819510
    52       64      848    0.013657    6.693536
    53       64      912    0.013657    7.567561
    54       64      976    0.013657    8.441586
    55       64     1040    0.013657    9.315612
    56       64     1104    0.013657   10.189637
    57       64     1168    0.013657   11.063662
    58       64     1232    0.013657   11.937688
    59        8     1240    0.007789   12.000000

 Energy independent setup Thu Jan 25 16:45:23 2001
 delt cpu =     7.3  tot cpu =     7.3  tot wall =    10.0

 Compute solution for E =    5.0000000000 eV
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 = -0.35055927E-10
 i =  2  lval =   3  stpote = -0.97341905E+00
 i =  3  lval =   3  stpote =  0.16860111E+01
 i =  4  lval =   5  stpote =  0.29192609E+01
Asymptotic region to R =       161.9207  in      7 regions
Iter =   1 c.s. =     10.86113975 (a.u)  rmsk=     1.75646741
Iter =   2 c.s. =     10.31202675 (a.u)  rmsk=     1.09476106
Iter =   3 c.s. =     10.20855740 (a.u)  rmsk=     0.06133427
Iter =   4 c.s. =     10.20491227 (a.u)  rmsk=     0.00199311
Iter =   5 c.s. =     10.20484987 (a.u)  rmsk=     0.00003158
Iter =   6 c.s. =     10.20484952 (a.u)  rmsk=     0.00000012
Iter =   7 c.s. =     10.20484952 (a.u)  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
 -0.33744488E+01 0.43478585E+00-0.75307119E+00-0.73150911E-02 0.10904694E-01
 -0.14425554E-01
     ROW  2
  0.43478469E+00 0.13274873E-01 0.14039493E+00 0.31876903E-02-0.41440635E-02
  0.30696936E-02
     ROW  3
 -0.75306916E+00 0.14039493E+00-0.14883923E+00-0.31669926E-02 0.50720246E-02
 -0.81024500E-02
     ROW  4
 -0.73150671E-02 0.31876893E-02-0.31669908E-02 0.48935442E-02 0.95152477E-02
 -0.29321170E-03
     ROW  5
  0.10904658E-01-0.41440619E-02 0.50720220E-02 0.95152477E-02 0.19410011E-02
  0.41025397E-02
     ROW  6
 -0.14425507E-01 0.30696916E-02-0.81024465E-02-0.29321170E-03 0.41025397E-02
 -0.66192576E-02
 eigenphases
 -0.1299780E+01 -0.1426834E-01 -0.3315616E-02 -0.9189256E-03  0.1335388E-01
  0.9409861E-01
 eigenphase sum-0.121083E+01  scattering length=   4.38295
 eps+pi 0.193076E+01  eps+2*pi 0.507236E+01

Iter =   7 c.s. =     10.20484952 (a.u)  rmsk=     0.00000000
 End of this energy Thu Jan 25 16:48:19 2001
 delt cpu =   163.6  tot cpu =   171.0  tot wall =   186.0

**********************************************************************
Copying results to finalkmats.kmat
**********************************************************************

Thu Jan 25 16:48:19 CST 2001
159.869u 16.746s 3:12.22 91.8% 0+0k 3+157io 2pf+0w

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


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

 ScatContSym 'B1G'  # Scattering symmetry

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


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


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

 Begining timer Thu Jan 25 16:48:20 2001
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.50000000E+01 eV (  0.18374655E+00 AU)
 Compute fege potential Thu Jan 25 16:48:26 2001
 delt cpu =     5.0  tot cpu =     5.0  tot wall =     6.0
Thu Jan 25 16:48:26 CST 2001
4.720u 0.555s 0:05.68 92.7% 0+0k 2+5io 0pf+0w
Thu Jan 25 16:48:26 CST 2001
4.723u 0.566s 0:05.70 92.6% 0+0k 2+5io 0pf+0w

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

 Begining timer Thu Jan 25 16:48:26 2001
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =    0
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =B1G
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    10
Number of points per region =   125
Number of partial waves (np) =    28
Number of asymptotic solutions on the right (NAsymR) =     3
Number of asymptotic solutions on the left (NAsymL) =     3
 Number of orthogonality constraints (NOrthUse) =    0

 Maximum l used in usual function (lmaxa) =   15
 Maximum m used in usual function (mmaxa) =   15
 Maxamum l used in expanding static potential (lpotct) =   30
 Maximum l used in exapnding the exchange potential (lmaxab) =   30
 Maximum m used potentials (mmaxab) =   30
 Higest l included in the expansion of the wave function (lnp) =   14
 Higest l included in the K matrix (lna) =    4
 Highest l used at large r (lpasym) =   15
 Higest l used in the asymptotic potential (lpzb) =   30

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.010541    0.337310
     2       32       64    0.010990    0.688982
     3        8       72    0.009027    0.761200
     4        8       80    0.007138    0.818301
     5        8       88    0.005644    0.863450
     6        8       96    0.004462    0.899149
     7        8      104    0.003528    0.927376
     8        8      112    0.002790    0.949694
     9        8      120    0.002206    0.967340
    10        8      128    0.001744    0.981293
    11        8      136    0.001379    0.992326
    12        8      144    0.001090    1.001049
    13        8      152    0.000862    1.007946
    14        8      160    0.000682    1.013399
    15        8      168    0.000539    1.017712
    16        8      176    0.000426    1.021121
    17        8      184    0.000337    1.023817
    18        8      192    0.000266    1.025948
    19        8      200    0.000211    1.027634
    20        8      208    0.000167    1.028966
    21        8      216    0.000132    1.030020
    22        8      224    0.000104    1.030853
    23       32      256    0.000091    1.033754
    24        8      264    0.000031    1.034000
    25       32      296    0.000091    1.036901
    26        8      304    0.000097    1.037675
    27        8      312    0.000122    1.038654
    28        8      320    0.000155    1.039896
    29        8      328    0.000197    1.041468
    30        8      336    0.000249    1.043459
    31        8      344    0.000315    1.045982
    32        8      352    0.000399    1.049177
    33        8      360    0.000506    1.053224
    34        8      368    0.000641    1.058350
    35        8      376    0.000812    1.064844
    36        8      384    0.001028    1.073068
    37        8      392    0.001302    1.083487
    38        8      400    0.001650    1.096683
    39        8      408    0.002089    1.113399
    40        8      416    0.002647    1.134572
    41        8      424    0.003352    1.161391
    42        8      432    0.004246    1.195362
    43        8      440    0.005379    1.238391
    44        8      448    0.006813    1.292896
    45        8      456    0.008630    1.361935
    46        8      464    0.010931    1.449384
    47       64      528    0.013657    2.323409
    48       64      592    0.013657    3.197434
    49       64      656    0.013657    4.071460
    50       64      720    0.013657    4.945485
    51       64      784    0.013657    5.819510
    52       64      848    0.013657    6.693536
    53       64      912    0.013657    7.567561
    54       64      976    0.013657    8.441586
    55       64     1040    0.013657    9.315612
    56       64     1104    0.013657   10.189637
    57       64     1168    0.013657   11.063662
    58       64     1232    0.013657   11.937688
    59        8     1240    0.007789   12.000000

 Energy independent setup Thu Jan 25 16:48:32 2001
 delt cpu =     6.0  tot cpu =     6.0  tot wall =     6.0

 Compute solution for E =    5.0000000000 eV
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 = -0.35055927E-10
 i =  2  lval =   3  stpote = -0.97341905E+00
 i =  3  lval =   3  stpote =  0.16860111E+01
 i =  4  lval =   5  stpote =  0.29192609E+01
Asymptotic region to R =       161.9207  in      7 regions
Iter =   1 c.s. =     10.86101224 (a.u)  rmsk=     7.03141140
Iter =   2 c.s. =      6.23549414 (a.u)  rmsk=     7.41736024
Iter =   3 c.s. =      6.32672164 (a.u)  rmsk=     0.00668968
Iter =   4 c.s. =      6.32677619 (a.u)  rmsk=     0.00000929
Iter =   5 c.s. =      6.32677514 (a.u)  rmsk=     0.00000008
     REAL PART -  Final k matrix
     ROW  1
 -0.11770695E+01 0.11659845E-01-0.30849049E-01
     ROW  2
  0.11659846E-01 0.24984121E-02 0.42416325E-02
     ROW  3
 -0.30849051E-01 0.42416326E-02-0.71207083E-02
 eigenphases
 -0.8669432E+00 -0.7793575E-02  0.4101575E-02
 eigenphase sum-0.870635E+00  scattering length=   1.95782
 eps+pi 0.227096E+01  eps+2*pi 0.541255E+01

Iter =   5 c.s. =      6.32677514 (a.u)  rmsk=     0.00000008
 End of this energy Thu Jan 25 16:49:42 2001
 delt cpu =    64.9  tot cpu =    70.9  tot wall =    76.0

**********************************************************************
Copying results to finalkmats.kmat
**********************************************************************

Thu Jan 25 16:49:42 CST 2001
69.048u 7.417s 1:22.58 92.5% 0+0k 8+84io 0pf+0w

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


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

 ScatContSym 'B2G'  # Scattering symmetry

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


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


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

 Begining timer Thu Jan 25 16:49:43 2001
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.50000000E+01 eV (  0.18374655E+00 AU)
 Compute fege potential Thu Jan 25 16:49:48 2001
 delt cpu =     5.0  tot cpu =     5.0  tot wall =     5.0
Thu Jan 25 16:49:48 CST 2001
4.715u 0.552s 0:05.53 95.1% 0+0k 0+5io 0pf+0w
Thu Jan 25 16:49:48 CST 2001
4.718u 0.563s 0:05.55 94.9% 0+0k 0+5io 0pf+0w

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

 Begining timer Thu Jan 25 16:49:48 2001
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =    0
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =B2G
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    10
Number of points per region =   125
Number of partial waves (np) =    28
Number of asymptotic solutions on the right (NAsymR) =     3
Number of asymptotic solutions on the left (NAsymL) =     3
 Number of orthogonality constraints (NOrthUse) =    0

 Maximum l used in usual function (lmaxa) =   15
 Maximum m used in usual function (mmaxa) =   15
 Maxamum l used in expanding static potential (lpotct) =   30
 Maximum l used in exapnding the exchange potential (lmaxab) =   30
 Maximum m used potentials (mmaxab) =   30
 Higest l included in the expansion of the wave function (lnp) =   14
 Higest l included in the K matrix (lna) =    4
 Highest l used at large r (lpasym) =   15
 Higest l used in the asymptotic potential (lpzb) =   30

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.010541    0.337310
     2       32       64    0.010990    0.688982
     3        8       72    0.009027    0.761200
     4        8       80    0.007138    0.818301
     5        8       88    0.005644    0.863450
     6        8       96    0.004462    0.899149
     7        8      104    0.003528    0.927376
     8        8      112    0.002790    0.949694
     9        8      120    0.002206    0.967340
    10        8      128    0.001744    0.981293
    11        8      136    0.001379    0.992326
    12        8      144    0.001090    1.001049
    13        8      152    0.000862    1.007946
    14        8      160    0.000682    1.013399
    15        8      168    0.000539    1.017712
    16        8      176    0.000426    1.021121
    17        8      184    0.000337    1.023817
    18        8      192    0.000266    1.025948
    19        8      200    0.000211    1.027634
    20        8      208    0.000167    1.028966
    21        8      216    0.000132    1.030020
    22        8      224    0.000104    1.030853
    23       32      256    0.000091    1.033754
    24        8      264    0.000031    1.034000
    25       32      296    0.000091    1.036901
    26        8      304    0.000097    1.037675
    27        8      312    0.000122    1.038654
    28        8      320    0.000155    1.039896
    29        8      328    0.000197    1.041468
    30        8      336    0.000249    1.043459
    31        8      344    0.000315    1.045982
    32        8      352    0.000399    1.049177
    33        8      360    0.000506    1.053224
    34        8      368    0.000641    1.058350
    35        8      376    0.000812    1.064844
    36        8      384    0.001028    1.073068
    37        8      392    0.001302    1.083487
    38        8      400    0.001650    1.096683
    39        8      408    0.002089    1.113399
    40        8      416    0.002647    1.134572
    41        8      424    0.003352    1.161391
    42        8      432    0.004246    1.195362
    43        8      440    0.005379    1.238391
    44        8      448    0.006813    1.292896
    45        8      456    0.008630    1.361935
    46        8      464    0.010931    1.449384
    47       64      528    0.013657    2.323409
    48       64      592    0.013657    3.197434
    49       64      656    0.013657    4.071460
    50       64      720    0.013657    4.945485
    51       64      784    0.013657    5.819510
    52       64      848    0.013657    6.693536
    53       64      912    0.013657    7.567561
    54       64      976    0.013657    8.441586
    55       64     1040    0.013657    9.315612
    56       64     1104    0.013657   10.189637
    57       64     1168    0.013657   11.063662
    58       64     1232    0.013657   11.937688
    59        8     1240    0.007789   12.000000

 Energy independent setup Thu Jan 25 16:49:55 2001
 delt cpu =     6.0  tot cpu =     6.0  tot wall =     7.0

 Compute solution for E =    5.0000000000 eV
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 = -0.35055927E-10
 i =  2  lval =   3  stpote = -0.97341905E+00
 i =  3  lval =   3  stpote =  0.16860111E+01
 i =  4  lval =   5  stpote =  0.29192609E+01
Asymptotic region to R =       161.9207  in      7 regions
Iter =   1 c.s. =     10.86101495 (a.u)  rmsk=     7.03180212
Iter =   2 c.s. =      6.23548679 (a.u)  rmsk=     7.41775043
Iter =   3 c.s. =      6.32671503 (a.u)  rmsk=     0.00668972
Iter =   4 c.s. =      6.32676962 (a.u)  rmsk=     0.00000929
Iter =   5 c.s. =      6.32676937 (a.u)  rmsk=     0.00000002
     REAL PART -  Final k matrix
     ROW  1
 -0.11770682E+01 0.24734241E-01-0.21813550E-01
     ROW  2
  0.24734242E-01-0.31127411E-02 0.63624483E-02
     ROW  3
 -0.21813551E-01 0.63624483E-02-0.15095553E-02
 eigenphases
 -0.8669426E+00 -0.7793574E-02  0.4101574E-02
 eigenphase sum-0.870635E+00  scattering length=   1.95782
 eps+pi 0.227096E+01  eps+2*pi 0.541255E+01

Iter =   5 c.s. =      6.32676937 (a.u)  rmsk=     0.00000002
 End of this energy Thu Jan 25 16:51:02 2001
 delt cpu =    63.1  tot cpu =    69.1  tot wall =    74.0

**********************************************************************
Copying results to finalkmats.kmat
**********************************************************************

Thu Jan 25 16:51:02 CST 2001
67.299u 7.404s 1:19.26 94.2% 0+0k 1+84io 0pf+0w

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


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

 ScatContSym 'B3G'  # Scattering symmetry

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


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


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

 Begining timer Thu Jan 25 16:51:02 2001
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.50000000E+01 eV (  0.18374655E+00 AU)
 Compute fege potential Thu Jan 25 16:51:07 2001
 delt cpu =     5.0  tot cpu =     5.0  tot wall =     5.0
Thu Jan 25 16:51:07 CST 2001
4.715u 0.550s 0:05.52 95.2% 0+0k 0+5io 0pf+0w
Thu Jan 25 16:51:07 CST 2001
4.718u 0.561s 0:05.54 95.1% 0+0k 0+5io 0pf+0w

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

 Begining timer Thu Jan 25 16:51:08 2001
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =    0
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =B3G
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    10
Number of points per region =   125
Number of partial waves (np) =    28
Number of asymptotic solutions on the right (NAsymR) =     3
Number of asymptotic solutions on the left (NAsymL) =     3
 Number of orthogonality constraints (NOrthUse) =    0

 Maximum l used in usual function (lmaxa) =   15
 Maximum m used in usual function (mmaxa) =   15
 Maxamum l used in expanding static potential (lpotct) =   30
 Maximum l used in exapnding the exchange potential (lmaxab) =   30
 Maximum m used potentials (mmaxab) =   30
 Higest l included in the expansion of the wave function (lnp) =   14
 Higest l included in the K matrix (lna) =    4
 Highest l used at large r (lpasym) =   15
 Higest l used in the asymptotic potential (lpzb) =   30

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.010541    0.337310
     2       32       64    0.010990    0.688982
     3        8       72    0.009027    0.761200
     4        8       80    0.007138    0.818301
     5        8       88    0.005644    0.863450
     6        8       96    0.004462    0.899149
     7        8      104    0.003528    0.927376
     8        8      112    0.002790    0.949694
     9        8      120    0.002206    0.967340
    10        8      128    0.001744    0.981293
    11        8      136    0.001379    0.992326
    12        8      144    0.001090    1.001049
    13        8      152    0.000862    1.007946
    14        8      160    0.000682    1.013399
    15        8      168    0.000539    1.017712
    16        8      176    0.000426    1.021121
    17        8      184    0.000337    1.023817
    18        8      192    0.000266    1.025948
    19        8      200    0.000211    1.027634
    20        8      208    0.000167    1.028966
    21        8      216    0.000132    1.030020
    22        8      224    0.000104    1.030853
    23       32      256    0.000091    1.033754
    24        8      264    0.000031    1.034000
    25       32      296    0.000091    1.036901
    26        8      304    0.000097    1.037675
    27        8      312    0.000122    1.038654
    28        8      320    0.000155    1.039896
    29        8      328    0.000197    1.041468
    30        8      336    0.000249    1.043459
    31        8      344    0.000315    1.045982
    32        8      352    0.000399    1.049177
    33        8      360    0.000506    1.053224
    34        8      368    0.000641    1.058350
    35        8      376    0.000812    1.064844
    36        8      384    0.001028    1.073068
    37        8      392    0.001302    1.083487
    38        8      400    0.001650    1.096683
    39        8      408    0.002089    1.113399
    40        8      416    0.002647    1.134572
    41        8      424    0.003352    1.161391
    42        8      432    0.004246    1.195362
    43        8      440    0.005379    1.238391
    44        8      448    0.006813    1.292896
    45        8      456    0.008630    1.361935
    46        8      464    0.010931    1.449384
    47       64      528    0.013657    2.323409
    48       64      592    0.013657    3.197434
    49       64      656    0.013657    4.071460
    50       64      720    0.013657    4.945485
    51       64      784    0.013657    5.819510
    52       64      848    0.013657    6.693536
    53       64      912    0.013657    7.567561
    54       64      976    0.013657    8.441586
    55       64     1040    0.013657    9.315612
    56       64     1104    0.013657   10.189637
    57       64     1168    0.013657   11.063662
    58       64     1232    0.013657   11.937688
    59        8     1240    0.007789   12.000000

 Energy independent setup Thu Jan 25 16:51:14 2001
 delt cpu =     6.0  tot cpu =     6.0  tot wall =     6.0

 Compute solution for E =    5.0000000000 eV
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 = -0.35055927E-10
 i =  2  lval =   3  stpote = -0.97341905E+00
 i =  3  lval =   3  stpote =  0.16860111E+01
 i =  4  lval =   5  stpote =  0.29192609E+01
Asymptotic region to R =       161.9207  in      7 regions
Iter =   1 c.s. =      0.05711491 (a.u)  rmsk=     0.02420531
Iter =   2 c.s. =      0.09817592 (a.u)  rmsk=     0.00772256
Iter =   3 c.s. =      0.09815428 (a.u)  rmsk=     0.00000358
Iter =   4 c.s. =      0.09815427 (a.u)  rmsk=     0.00000000
Iter =   5 c.s. =      0.09815427 (a.u)  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.94331925E-01 0.74447902E-03-0.19697058E-02
     ROW  2
  0.74447902E-03 0.11276566E-01 0.54981682E-02
     ROW  3
 -0.19697058E-02 0.54981682E-02-0.11921074E-02
 eigenphases
 -0.3315616E-02  0.1335388E-01  0.9409861E-01
 eigenphase sum 0.104137E+00  scattering length=  -0.17241
 eps+pi 0.324573E+01  eps+2*pi 0.638732E+01

Iter =   5 c.s. =      0.09815427 (a.u)  rmsk=     0.00000000
 End of this energy Thu Jan 25 16:52:21 2001
 delt cpu =    63.6  tot cpu =    69.6  tot wall =    73.0

**********************************************************************
Copying results to finalkmats.kmat
**********************************************************************

Thu Jan 25 16:52:21 CST 2001
67.738u 7.424s 1:19.49 94.5% 0+0k 2+80io 0pf+0w

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


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

 ScatContSym 'AU'  # Scattering symmetry

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


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


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

 Begining timer Thu Jan 25 16:52:22 2001
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.50000000E+01 eV (  0.18374655E+00 AU)
 Compute fege potential Thu Jan 25 16:52:27 2001
 delt cpu =     5.0  tot cpu =     5.0  tot wall =     5.0
Thu Jan 25 16:52:27 CST 2001
4.717u 0.555s 0:05.54 94.9% 0+0k 0+5io 0pf+0w
Thu Jan 25 16:52:27 CST 2001
4.720u 0.566s 0:05.56 94.9% 0+0k 0+5io 0pf+0w

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

 Begining timer Thu Jan 25 16:52:27 2001
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =    0
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =AU
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    10
Number of points per region =   125
Number of partial waves (np) =    28
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
 Number of orthogonality constraints (NOrthUse) =    0

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

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.010541    0.337310
     2       32       64    0.010990    0.688982
     3        8       72    0.009027    0.761200
     4        8       80    0.007138    0.818301
     5        8       88    0.005644    0.863450
     6        8       96    0.004462    0.899149
     7        8      104    0.003528    0.927376
     8        8      112    0.002790    0.949694
     9        8      120    0.002206    0.967340
    10        8      128    0.001744    0.981293
    11        8      136    0.001379    0.992326
    12        8      144    0.001090    1.001049
    13        8      152    0.000862    1.007946
    14        8      160    0.000682    1.013399
    15        8      168    0.000539    1.017712
    16        8      176    0.000426    1.021121
    17        8      184    0.000337    1.023817
    18        8      192    0.000266    1.025948
    19        8      200    0.000211    1.027634
    20        8      208    0.000167    1.028966
    21        8      216    0.000132    1.030020
    22        8      224    0.000104    1.030853
    23       32      256    0.000091    1.033754
    24        8      264    0.000031    1.034000
    25       32      296    0.000091    1.036901
    26        8      304    0.000097    1.037675
    27        8      312    0.000122    1.038654
    28        8      320    0.000155    1.039896
    29        8      328    0.000197    1.041468
    30        8      336    0.000249    1.043459
    31        8      344    0.000315    1.045982
    32        8      352    0.000399    1.049177
    33        8      360    0.000506    1.053224
    34        8      368    0.000641    1.058350
    35        8      376    0.000812    1.064844
    36        8      384    0.001028    1.073068
    37        8      392    0.001302    1.083487
    38        8      400    0.001650    1.096683
    39        8      408    0.002089    1.113399
    40        8      416    0.002647    1.134572
    41        8      424    0.003352    1.161391
    42        8      432    0.004246    1.195362
    43        8      440    0.005379    1.238391
    44        8      448    0.006813    1.292896
    45        8      456    0.008630    1.361935
    46        8      464    0.010931    1.449384
    47       64      528    0.013657    2.323409
    48       64      592    0.013657    3.197434
    49       64      656    0.013657    4.071460
    50       64      720    0.013657    4.945485
    51       64      784    0.013657    5.819510
    52       64      848    0.013657    6.693536
    53       64      912    0.013657    7.567561
    54       64      976    0.013657    8.441586
    55       64     1040    0.013657    9.315612
    56       64     1104    0.013657   10.189637
    57       64     1168    0.013657   11.063662
    58       64     1232    0.013657   11.937688
    59        8     1240    0.007789   12.000000

 Energy independent setup Thu Jan 25 16:52:33 2001
 delt cpu =     5.7  tot cpu =     5.7  tot wall =     6.0

 Compute solution for E =    5.0000000000 eV
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 = -0.35055927E-10
 i =  2  lval =   3  stpote = -0.97341905E+00
 i =  3  lval =   3  stpote =  0.16860111E+01
 i =  4  lval =   5  stpote =  0.29192609E+01
Asymptotic region to R =       161.9207  in      7 regions
Iter =   1 c.s. =      0.00030605 (a.u)  rmsk=     0.00530270
Iter =   2 c.s. =      0.00040285 (a.u)  rmsk=     0.00078109
Iter =   3 c.s. =      0.00040285 (a.u)  rmsk=     0.00000000
Iter =   4 c.s. =      0.00040285 (a.u)  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.60837883E-02
 eigenphases
  0.6083713E-02
 eigenphase sum 0.608371E-02  scattering length=  -0.01004
 eps+pi 0.314768E+01  eps+2*pi 0.628927E+01

Iter =   4 c.s. =      0.00040285 (a.u)  rmsk=     0.00000000
 End of this energy Thu Jan 25 16:53:07 2001
 delt cpu =    32.0  tot cpu =    37.7  tot wall =    40.0

**********************************************************************
Copying results to finalkmats.kmat
**********************************************************************

Thu Jan 25 16:53:07 CST 2001
38.513u 4.769s 0:45.99 94.0% 0+0k 0+62io 0pf+0w

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


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

 ScatContSym 'B1U'  # Scattering symmetry

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


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


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

 Begining timer Thu Jan 25 16:53:08 2001
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.50000000E+01 eV (  0.18374655E+00 AU)
 Compute fege potential Thu Jan 25 16:53:13 2001
 delt cpu =     5.0  tot cpu =     5.0  tot wall =     5.0
Thu Jan 25 16:53:13 CST 2001
4.721u 0.555s 0:05.54 95.1% 0+0k 0+6io 0pf+0w
Thu Jan 25 16:53:13 CST 2001
4.725u 0.566s 0:05.56 94.9% 0+0k 0+6io 0pf+0w

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

 Begining timer Thu Jan 25 16:53:13 2001
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =    0
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =B1U
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    10
Number of points per region =   125
Number of partial waves (np) =    36
Number of asymptotic solutions on the right (NAsymR) =     3
Number of asymptotic solutions on the left (NAsymL) =     3
 Number of orthogonality constraints (NOrthUse) =    0

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

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.010541    0.337310
     2       32       64    0.010990    0.688982
     3        8       72    0.009027    0.761200
     4        8       80    0.007138    0.818301
     5        8       88    0.005644    0.863450
     6        8       96    0.004462    0.899149
     7        8      104    0.003528    0.927376
     8        8      112    0.002790    0.949694
     9        8      120    0.002206    0.967340
    10        8      128    0.001744    0.981293
    11        8      136    0.001379    0.992326
    12        8      144    0.001090    1.001049
    13        8      152    0.000862    1.007946
    14        8      160    0.000682    1.013399
    15        8      168    0.000539    1.017712
    16        8      176    0.000426    1.021121
    17        8      184    0.000337    1.023817
    18        8      192    0.000266    1.025948
    19        8      200    0.000211    1.027634
    20        8      208    0.000167    1.028966
    21        8      216    0.000132    1.030020
    22        8      224    0.000104    1.030853
    23       32      256    0.000091    1.033754
    24        8      264    0.000031    1.034000
    25       32      296    0.000091    1.036901
    26        8      304    0.000097    1.037675
    27        8      312    0.000122    1.038654
    28        8      320    0.000155    1.039896
    29        8      328    0.000197    1.041468
    30        8      336    0.000249    1.043459
    31        8      344    0.000315    1.045982
    32        8      352    0.000399    1.049177
    33        8      360    0.000506    1.053224
    34        8      368    0.000641    1.058350
    35        8      376    0.000812    1.064844
    36        8      384    0.001028    1.073068
    37        8      392    0.001302    1.083487
    38        8      400    0.001650    1.096683
    39        8      408    0.002089    1.113399
    40        8      416    0.002647    1.134572
    41        8      424    0.003352    1.161391
    42        8      432    0.004246    1.195362
    43        8      440    0.005379    1.238391
    44        8      448    0.006813    1.292896
    45        8      456    0.008630    1.361935
    46        8      464    0.010931    1.449384
    47       64      528    0.013657    2.323409
    48       64      592    0.013657    3.197434
    49       64      656    0.013657    4.071460
    50       64      720    0.013657    4.945485
    51       64      784    0.013657    5.819510
    52       64      848    0.013657    6.693536
    53       64      912    0.013657    7.567561
    54       64      976    0.013657    8.441586
    55       64     1040    0.013657    9.315612
    56       64     1104    0.013657   10.189637
    57       64     1168    0.013657   11.063662
    58       64     1232    0.013657   11.937688
    59        8     1240    0.007789   12.000000

 Energy independent setup Thu Jan 25 16:53:21 2001
 delt cpu =     6.8  tot cpu =     6.8  tot wall =     8.0

 Compute solution for E =    5.0000000000 eV
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 = -0.35055927E-10
 i =  2  lval =   3  stpote = -0.97341905E+00
 i =  3  lval =   3  stpote =  0.16860111E+01
 i =  4  lval =   5  stpote =  0.29192609E+01
Asymptotic region to R =       161.9207  in      7 regions
Iter =   1 c.s. =      1.38301495 (a.u)  rmsk=     0.12710098
Iter =   2 c.s. =      1.13833307 (a.u)  rmsk=     0.01331648
Iter =   3 c.s. =      1.10631776 (a.u)  rmsk=     0.00182061
Iter =   4 c.s. =      1.10753203 (a.u)  rmsk=     0.00006871
Iter =   5 c.s. =      1.10753207 (a.u)  rmsk=     0.00000000
Iter =   6 c.s. =      1.10753207 (a.u)  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
 -0.33456619E+00 0.11251114E-01-0.14525126E-01
     ROW  2
  0.11251114E-01 0.11603715E-01 0.13945317E-01
     ROW  3
 -0.14525124E-01 0.13945317E-01 0.44023833E-02
 eigenphases
 -0.3237816E+00 -0.5374121E-02  0.2240196E-01
 eigenphase sum-0.306754E+00  scattering length=   0.52251
 eps+pi 0.283484E+01  eps+2*pi 0.597643E+01

Iter =   6 c.s. =      1.10753207 (a.u)  rmsk=     0.00000000
 End of this energy Thu Jan 25 16:54:55 2001
 delt cpu =    88.5  tot cpu =    95.3  tot wall =   102.0

**********************************************************************
Copying results to finalkmats.kmat
**********************************************************************

Thu Jan 25 16:54:55 CST 2001
90.603u 10.311s 1:47.74 93.6% 0+0k 5+150io 0pf+0w

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


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

 ScatContSym 'B2U'  # Scattering symmetry

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


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


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

 Begining timer Thu Jan 25 16:54:56 2001
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.50000000E+01 eV (  0.18374655E+00 AU)
 Compute fege potential Thu Jan 25 16:55:01 2001
 delt cpu =     5.0  tot cpu =     5.0  tot wall =     5.0
Thu Jan 25 16:55:01 CST 2001
4.717u 0.562s 0:05.55 94.9% 0+0k 2+5io 0pf+0w
Thu Jan 25 16:55:01 CST 2001
4.720u 0.574s 0:05.57 94.9% 0+0k 2+5io 0pf+0w

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

 Begining timer Thu Jan 25 16:55:01 2001
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =    0
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =B2U
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    10
Number of points per region =   125
Number of partial waves (np) =    36
Number of asymptotic solutions on the right (NAsymR) =     3
Number of asymptotic solutions on the left (NAsymL) =     3
 Number of orthogonality constraints (NOrthUse) =    0

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

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.010541    0.337310
     2       32       64    0.010990    0.688982
     3        8       72    0.009027    0.761200
     4        8       80    0.007138    0.818301
     5        8       88    0.005644    0.863450
     6        8       96    0.004462    0.899149
     7        8      104    0.003528    0.927376
     8        8      112    0.002790    0.949694
     9        8      120    0.002206    0.967340
    10        8      128    0.001744    0.981293
    11        8      136    0.001379    0.992326
    12        8      144    0.001090    1.001049
    13        8      152    0.000862    1.007946
    14        8      160    0.000682    1.013399
    15        8      168    0.000539    1.017712
    16        8      176    0.000426    1.021121
    17        8      184    0.000337    1.023817
    18        8      192    0.000266    1.025948
    19        8      200    0.000211    1.027634
    20        8      208    0.000167    1.028966
    21        8      216    0.000132    1.030020
    22        8      224    0.000104    1.030853
    23       32      256    0.000091    1.033754
    24        8      264    0.000031    1.034000
    25       32      296    0.000091    1.036901
    26        8      304    0.000097    1.037675
    27        8      312    0.000122    1.038654
    28        8      320    0.000155    1.039896
    29        8      328    0.000197    1.041468
    30        8      336    0.000249    1.043459
    31        8      344    0.000315    1.045982
    32        8      352    0.000399    1.049177
    33        8      360    0.000506    1.053224
    34        8      368    0.000641    1.058350
    35        8      376    0.000812    1.064844
    36        8      384    0.001028    1.073068
    37        8      392    0.001302    1.083487
    38        8      400    0.001650    1.096683
    39        8      408    0.002089    1.113399
    40        8      416    0.002647    1.134572
    41        8      424    0.003352    1.161391
    42        8      432    0.004246    1.195362
    43        8      440    0.005379    1.238391
    44        8      448    0.006813    1.292896
    45        8      456    0.008630    1.361935
    46        8      464    0.010931    1.449384
    47       64      528    0.013657    2.323409
    48       64      592    0.013657    3.197434
    49       64      656    0.013657    4.071460
    50       64      720    0.013657    4.945485
    51       64      784    0.013657    5.819510
    52       64      848    0.013657    6.693536
    53       64      912    0.013657    7.567561
    54       64      976    0.013657    8.441586
    55       64     1040    0.013657    9.315612
    56       64     1104    0.013657   10.189637
    57       64     1168    0.013657   11.063662
    58       64     1232    0.013657   11.937688
    59        8     1240    0.007789   12.000000

 Energy independent setup Thu Jan 25 16:55:10 2001
 delt cpu =     6.8  tot cpu =     6.8  tot wall =     9.0

 Compute solution for E =    5.0000000000 eV
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 = -0.35055927E-10
 i =  2  lval =   3  stpote = -0.97341905E+00
 i =  3  lval =   3  stpote =  0.16860111E+01
 i =  4  lval =   5  stpote =  0.29192609E+01
Asymptotic region to R =       161.9207  in      7 regions
Iter =   1 c.s. =      1.38301548 (a.u)  rmsk=     0.12710101
Iter =   2 c.s. =      1.13833380 (a.u)  rmsk=     0.01331650
Iter =   3 c.s. =      1.10631797 (a.u)  rmsk=     0.00182061
Iter =   4 c.s. =      1.10753223 (a.u)  rmsk=     0.00006871
Iter =   5 c.s. =      1.10753226 (a.u)  rmsk=     0.00000000
Iter =   6 c.s. =      1.10753226 (a.u)  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
 -0.33456622E+00 0.45932488E-02-0.17789574E-01
     ROW  2
  0.45932484E-02 0.20605378E-01 0.69726588E-02
     ROW  3
 -0.17789573E-01 0.69726588E-02-0.45992812E-02
 eigenphases
 -0.3237817E+00 -0.5374122E-02  0.2240196E-01
 eigenphase sum-0.306754E+00  scattering length=   0.52251
 eps+pi 0.283484E+01  eps+2*pi 0.597643E+01

Iter =   6 c.s. =      1.10753226 (a.u)  rmsk=     0.00000000
 End of this energy Thu Jan 25 16:56:44 2001
 delt cpu =    89.0  tot cpu =    95.8  tot wall =   103.0

**********************************************************************
Copying results to finalkmats.kmat
**********************************************************************

Thu Jan 25 16:56:44 CST 2001
91.060u 10.355s 1:48.62 93.3% 0+0k 7+127io 0pf+0w

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


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

 ScatContSym 'B3U'  # Scattering symmetry

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


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


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

 Begining timer Thu Jan 25 16:56:45 2001
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.50000000E+01 eV (  0.18374655E+00 AU)
 Compute fege potential Thu Jan 25 16:56:50 2001
 delt cpu =     5.0  tot cpu =     5.0  tot wall =     5.0
Thu Jan 25 16:56:50 CST 2001
4.711u 0.557s 0:05.52 95.2% 0+0k 2+5io 0pf+0w
Thu Jan 25 16:56:50 CST 2001
4.714u 0.568s 0:05.54 95.1% 0+0k 2+5io 0pf+0w

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

 Begining timer Thu Jan 25 16:56:50 2001
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =    0
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =B3U
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    10
Number of points per region =   125
Number of partial waves (np) =    36
Number of asymptotic solutions on the right (NAsymR) =     3
Number of asymptotic solutions on the left (NAsymL) =     3
 Number of orthogonality constraints (NOrthUse) =    0

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

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.010541    0.337310
     2       32       64    0.010990    0.688982
     3        8       72    0.009027    0.761200
     4        8       80    0.007138    0.818301
     5        8       88    0.005644    0.863450
     6        8       96    0.004462    0.899149
     7        8      104    0.003528    0.927376
     8        8      112    0.002790    0.949694
     9        8      120    0.002206    0.967340
    10        8      128    0.001744    0.981293
    11        8      136    0.001379    0.992326
    12        8      144    0.001090    1.001049
    13        8      152    0.000862    1.007946
    14        8      160    0.000682    1.013399
    15        8      168    0.000539    1.017712
    16        8      176    0.000426    1.021121
    17        8      184    0.000337    1.023817
    18        8      192    0.000266    1.025948
    19        8      200    0.000211    1.027634
    20        8      208    0.000167    1.028966
    21        8      216    0.000132    1.030020
    22        8      224    0.000104    1.030853
    23       32      256    0.000091    1.033754
    24        8      264    0.000031    1.034000
    25       32      296    0.000091    1.036901
    26        8      304    0.000097    1.037675
    27        8      312    0.000122    1.038654
    28        8      320    0.000155    1.039896
    29        8      328    0.000197    1.041468
    30        8      336    0.000249    1.043459
    31        8      344    0.000315    1.045982
    32        8      352    0.000399    1.049177
    33        8      360    0.000506    1.053224
    34        8      368    0.000641    1.058350
    35        8      376    0.000812    1.064844
    36        8      384    0.001028    1.073068
    37        8      392    0.001302    1.083487
    38        8      400    0.001650    1.096683
    39        8      408    0.002089    1.113399
    40        8      416    0.002647    1.134572
    41        8      424    0.003352    1.161391
    42        8      432    0.004246    1.195362
    43        8      440    0.005379    1.238391
    44        8      448    0.006813    1.292896
    45        8      456    0.008630    1.361935
    46        8      464    0.010931    1.449384
    47       64      528    0.013657    2.323409
    48       64      592    0.013657    3.197434
    49       64      656    0.013657    4.071460
    50       64      720    0.013657    4.945485
    51       64      784    0.013657    5.819510
    52       64      848    0.013657    6.693536
    53       64      912    0.013657    7.567561
    54       64      976    0.013657    8.441586
    55       64     1040    0.013657    9.315612
    56       64     1104    0.013657   10.189637
    57       64     1168    0.013657   11.063662
    58       64     1232    0.013657   11.937688
    59        8     1240    0.007789   12.000000

 Energy independent setup Thu Jan 25 16:56:58 2001
 delt cpu =     6.8  tot cpu =     6.8  tot wall =     8.0

 Compute solution for E =    5.0000000000 eV
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 = -0.35055927E-10
 i =  2  lval =   3  stpote = -0.97341905E+00
 i =  3  lval =   3  stpote =  0.16860111E+01
 i =  4  lval =   5  stpote =  0.29192609E+01
Asymptotic region to R =       161.9207  in      7 regions
Iter =   1 c.s. =      4.38819618 (a.u)  rmsk=     0.27390430
Iter =   2 c.s. =      3.44505301 (a.u)  rmsk=     0.04710978
Iter =   3 c.s. =      3.34409402 (a.u)  rmsk=     0.00488201
Iter =   4 c.s. =      3.34414145 (a.u)  rmsk=     0.00000228
Iter =   5 c.s. =      3.34413926 (a.u)  rmsk=     0.00000011
Iter =   6 c.s. =      3.34413926 (a.u)  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
 -0.66411191E+00 0.20174898E-01-0.26045681E-01
     ROW  2
  0.20174899E-01-0.20581402E-03 0.81198423E-02
     ROW  3
 -0.26045682E-01 0.81198423E-02-0.43988838E-02
 eigenphases
 -0.5873808E+00 -0.9031338E-02  0.6083713E-02
 eigenphase sum-0.590328E+00  scattering length=   1.10528
 eps+pi 0.255126E+01  eps+2*pi 0.569286E+01

Iter =   6 c.s. =      3.34413926 (a.u)  rmsk=     0.00000000
 End of this energy Thu Jan 25 16:58:33 2001
 delt cpu =    89.3  tot cpu =    96.1  tot wall =   103.0

**********************************************************************
Copying results to finalkmats.kmat
**********************************************************************

Thu Jan 25 16:58:33 CST 2001
91.434u 10.313s 1:48.66 93.6% 0+0k 8+138io 0pf+0w

----------------------------------------------------------------------
edcs - differential cross section program
----------------------------------------------------------------------

 Begining timer Thu Jan 25 16:58:33 2001
 Title - Elastic differential cross section N2
 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
 Read blms from unit (iuins) =   40
 Read k matrices from unit (iukmat) =   72
 Unit to write DCS in plot format (iuplt) =   73
 Number of angles at which to compute the DCS (nang) =  181
 Print flag (iprint) =    0
 Number of energies to compute DCS at (neng) =    1
 Energies to find in eV (enefnd) =
      5.00000000
 Point group from iuins is D2h
 From iuins nthd =    2  nphid =    4  nabop =    7


  Energy (eV)= 5.0000      Energy (ryd)=0.3674931  xk=0.6062121


 AL coefficients
        -1     0.50000000000000E+01
         0     0.71290386892131E+01
         1     0.71886514279060E+01
         2     0.10499856172325E+02
         3     0.47331650659105E+01
         4     0.33611883208612E+01
         5     0.16505163465637E-02
         6     0.64973783224430E-01
         7     0.69507955695706E-02
         8     0.30407164142003E-02

For comparison
        -1        5.00000     alcoef
         0        7.12904     alcoef
         1        7.18865     alcoef
         2       10.49986     alcoef
         3        4.73317     alcoef
         4        3.36119     alcoef
         5        0.00165     alcoef
         6        0.06497     alcoef
         7        0.00695     alcoef
         8        0.00304     alcoef
 Total Cross Section (Angstrom^2) =  0.2508667850E+02
 Momentum Transfer Cross Section (Angstrom^2) =  0.1665452773E+02
 Differential Cross Section
   Ang   Cross Section (Angstrom^2)
     0.0    0.9237726517E+01
     1.0    0.9233360395E+01
     2.0    0.9220273959E+01
     3.0    0.9198502942E+01
     4.0    0.9168106740E+01
     5.0    0.9129168164E+01
     6.0    0.9081793101E+01
     7.0    0.9026110079E+01
     8.0    0.8962269746E+01
     9.0    0.8890444250E+01
    10.0    0.8810826548E+01
    11.0    0.8723629621E+01
    12.0    0.8629085617E+01
    13.0    0.8527444929E+01
    14.0    0.8418975190E+01
    15.0    0.8303960223E+01
    16.0    0.8182698924E+01
    17.0    0.8055504097E+01
    18.0    0.7922701249E+01
    19.0    0.7784627341E+01
    20.0    0.7641629510E+01
    21.0    0.7494063768E+01
    22.0    0.7342293678E+01
    23.0    0.7186689019E+01
    24.0    0.7027624446E+01
    25.0    0.6865478150E+01
    26.0    0.6700630520E+01
    27.0    0.6533462822E+01
    28.0    0.6364355895E+01
    29.0    0.6193688867E+01
    30.0    0.6021837904E+01
    31.0    0.5849174989E+01
    32.0    0.5676066738E+01
    33.0    0.5502873267E+01
    34.0    0.5329947094E+01
    35.0    0.5157632099E+01
    36.0    0.4986262537E+01
    37.0    0.4816162102E+01
    38.0    0.4647643061E+01
    39.0    0.4481005437E+01
    40.0    0.4316536268E+01
    41.0    0.4154508920E+01
    42.0    0.3995182474E+01
    43.0    0.3838801180E+01
    44.0    0.3685593977E+01
    45.0    0.3535774079E+01
    46.0    0.3389538640E+01
    47.0    0.3247068472E+01
    48.0    0.3108527844E+01
    49.0    0.2974064344E+01
    50.0    0.2843808803E+01
    51.0    0.2717875292E+01
    52.0    0.2596361172E+01
    53.0    0.2479347221E+01
    54.0    0.2366897802E+01
    55.0    0.2259061109E+01
    56.0    0.2155869452E+01
    57.0    0.2057339610E+01
    58.0    0.1963473224E+01
    59.0    0.1874257250E+01
    60.0    0.1789664448E+01
    61.0    0.1709653919E+01
    62.0    0.1634171688E+01
    63.0    0.1563151318E+01
    64.0    0.1496514558E+01
    65.0    0.1434172033E+01
    66.0    0.1376023952E+01
    67.0    0.1321960847E+01
    68.0    0.1271864335E+01
    69.0    0.1225607894E+01
    70.0    0.1183057667E+01
    71.0    0.1144073261E+01
    72.0    0.1108508572E+01
    73.0    0.1076212609E+01
    74.0    0.1047030316E+01
    75.0    0.1020803402E+01
    76.0    0.9973711636E+00
    77.0    0.9765712991E+00
    78.0    0.9582407121E+00
    79.0    0.9422163040E+00
    80.0    0.9283357470E+00
    81.0    0.9164382387E+00
    82.0    0.9063652329E+00
    83.0    0.8979611452E+00
    84.0    0.8910740295E+00
    85.0    0.8855562235E+00
    86.0    0.8812649601E+00
    87.0    0.8780629431E+00
    88.0    0.8758188834E+00
    89.0    0.8744079961E+00
    90.0    0.8737124536E+00
    91.0    0.8736217959E+00
    92.0    0.8740332942E+00
    93.0    0.8748522682E+00
    94.0    0.8759923552E+00
    95.0    0.8773757299E+00
    96.0    0.8789332751E+00
    97.0    0.8806047025E+00
    98.0    0.8823386227E+00
    99.0    0.8840925656E+00
   100.0    0.8858329513E+00
   101.0    0.8875350109E+00
   102.0    0.8891826596E+00
   103.0    0.8907683217E+00
   104.0    0.8922927099E+00
   105.0    0.8937645592E+00
   106.0    0.8952003178E+00
   107.0    0.8966237973E+00
   108.0    0.8980657825E+00
   109.0    0.8995636052E+00
   110.0    0.9011606828E+00
   111.0    0.9029060254E+00
   112.0    0.9048537132E+00
   113.0    0.9070623477E+00
   114.0    0.9095944800E+00
   115.0    0.9125160179E+00
   116.0    0.9158956169E+00
   117.0    0.9198040569E+00
   118.0    0.9243136090E+00
   119.0    0.9294973951E+00
   120.0    0.9354287438E+00
   121.0    0.9421805468E+00
   122.0    0.9498246188E+00
   123.0    0.9584310635E+00
   124.0    0.9680676514E+00
   125.0    0.9787992098E+00
   126.0    0.9906870316E+00
   127.0    0.1003788303E+01
   128.0    0.1018155556E+01
   129.0    0.1033836148E+01
   130.0    0.1050871766E+01
   131.0    0.1069297974E+01
   132.0    0.1089143784E+01
   133.0    0.1110431269E+01
   134.0    0.1133175221E+01
   135.0    0.1157382843E+01
   136.0    0.1183053490E+01
   137.0    0.1210178454E+01
   138.0    0.1238740797E+01
   139.0    0.1268715232E+01
   140.0    0.1300068055E+01
   141.0    0.1332757124E+01
   142.0    0.1366731894E+01
   143.0    0.1401933494E+01
   144.0    0.1438294869E+01
   145.0    0.1475740959E+01
   146.0    0.1514188933E+01
   147.0    0.1553548474E+01
   148.0    0.1593722111E+01
   149.0    0.1634605596E+01
   150.0    0.1676088321E+01
   151.0    0.1718053791E+01
   152.0    0.1760380121E+01
   153.0    0.1802940581E+01
   154.0    0.1845604174E+01
   155.0    0.1888236240E+01
   156.0    0.1930699097E+01
   157.0    0.1972852696E+01
   158.0    0.2014555311E+01
   159.0    0.2055664231E+01
   160.0    0.2096036477E+01
   161.0    0.2135529521E+01
   162.0    0.2174002012E+01
   163.0    0.2211314504E+01
   164.0    0.2247330177E+01
   165.0    0.2281915552E+01
   166.0    0.2314941192E+01
   167.0    0.2346282386E+01
   168.0    0.2375819814E+01
   169.0    0.2403440185E+01
   170.0    0.2429036842E+01
   171.0    0.2452510344E+01
   172.0    0.2473768997E+01
   173.0    0.2492729361E+01
   174.0    0.2509316698E+01
   175.0    0.2523465382E+01
   176.0    0.2535119264E+01
   177.0    0.2544231973E+01
   178.0    0.2550767176E+01
   179.0    0.2554698777E+01
   180.0    0.2556011060E+01
 Calculation Done Thu Jan 25 16:58:34 2001
 delt cpu =     0.2  tot cpu =     0.2  tot wall =     1.0
Thu Jan 25 16:58:34 CST 2001
710.261u 78.610s 14:07.46 93.0% 0+0k 138+996io 8pf+0w