N2, ND Gamess output, (3-sigma-g)^-1 photoionization, Cs symmetry
Wed May 19 17:10:14 CDT 2004
0.020u 0.020s 0:00.03 133.3%	0+0k 0+0io 0pf+0w

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

Work directory (wrkdir) = tst17339
Temporary directory /NetUsers/lucchese/tmp
Execution on  lucch2.chem.tamu.edu
Machine type is  appleibm
Use cluster Cluster2 Cluster1 Cluster2 Cluster1
Use  4  processors
Program Version =  s
Location of executable files =  /NetUsers/lucchese/tmp/polyangd/vers
psx defined as:
psx	ps x
Moving to /NetUsers/lucchese/tmp/tst17339
SaveItStem is not defined
rm: phi.idy: No such file or directory

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


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

 PtGrp 'Cs' # point group to use
 DoSym  'yes'  # compute the blms
 LMax   20     # maximum l to be used for wave functions
 LMaxI  40     # maximum l value used to determine numerical angular grids
 LMaxA  12     # maximum l included at large r
 LMax2  40     # maximum l to be used for potentials
 PrintFlag 0   # no extra printing
 MMax    2     # maximum m to use (-1 means use LMax)
 MMaxI   4     # 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
  PCutRd  1.0e-8  # cutoff factor used in the radial grids
 ScatEng  1  10.0   # list of scattering energies
 FegeEng 0.477398   # Energy correction used in the fege potential
 InitSym 'AP'      # Initial state symmetry
 InitSpinDeg 1     # Initial state spin degeneracy
 OrbOccInit 2 2 2 2 2 2 2  # Orbital occupation of initial state
 OrbOcc     2 2 2 2 1 2 2  # occupation of the orbital groups of target
 SpinDeg 1         # Spin degeneracy of the total scattering state (=1 singlet)
 TargSym 'AP'      # Symmetry of the target state
 TargSpinDeg 2     # Target spin degeneracy
 LMaxK   7     # Maximum l in the K matirx
 IterMax  15    # Maximum Number of iterations
 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
 IPot 15.581    # ionization potentail

**********************************************************************
Convert - Convert file /NetUsers/lucchese/polyangd/tests/test24.ndg
          using the ndg conversion program
**********************************************************************

rm: fort.50: No such file or directory

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

 Begining timer 17:10:14.816 2004/05/19 GMT -05:00
 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 NDGAMESS output 17:10:14.821 2004/05/19 GMT -05:00
 delt cpu =     0.0  tot cpu =     0.0  tot wall =     0.0
Wed May 19 17:10:14 CDT 2004
0.020u 0.040s 0:00.05 120.0%	0+0k 0+1io 0pf+0w

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


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

 Begining timer 17:10:14.884 2004/05/19 GMT -05:00
 lmax =   40
 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) =    1
 The representation is expected to be real
 Symmetry Information - Table form
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 AP        1         1        861       1
 APP       1         2        820      -1
 Generate blms 17:10:14.892 2004/05/19 GMT -05:00
 delt cpu =     0.0  tot cpu =     0.0  tot wall =     0.0

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

 Begining timer 17:10:14.903 2004/05/19 GMT -05:00
 lmax =   20
 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) =    1
 The representation is expected to be real
 Symmetry Information - Table form
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 AP        1         1        231       1
 APP       1         2        210      -1
 Generate blms 17:10:14.907 2004/05/19 GMT -05:00
 delt cpu =     0.0  tot cpu =     0.0  tot wall =     0.0

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

 Begining timer 17:10:14.915 2004/05/19 GMT -05:00
input unit for the blms (iuin) =   40
 iumatrep (unit for output of matrix representation of the group   43
 iprnfg =    0
 representation form (rtype) = real
 The representation is expected to be real
 Symmetry Information
 Number of symmetry operations =     2
 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   0.000000E+00   0.100000E+01
     REAL PART - character table (ctab) matrix
     ROW  1
  0.10000000E+01 0.10000000E+01
     ROW  2
  0.10000000E+01-0.10000000E+01
 The dimension of each irreducable representation is
    AP    (  1)    APP   (  1)
 Number of symmetry operations in the abelian subgroup (excluding E) =    1
 The operations are -
     2
 Generate blms 17:10:14.919 2004/05/19 GMT -05:00
 delt cpu =     0.0  tot cpu =     0.0  tot wall =     0.0
Wed May 19 17:10:14 CDT 2004
0.060u 0.060s 0:00.11 109.0%	0+0k 0+1io 0pf+0w

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

Wed May 19 17:10:14 CDT 2004
0.010u 0.020s 0:00.03 100.0%	0+0k 0+0io 0pf+0w

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

Unit for geometry information (iUGeom) =   51
Unit fo basis function and orbital coefficients (iUOrb) =   82
Unit for the generated grid (iUGrd) =   54
Maximum R in the grid (RMax) =    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 17:10:15.002 2004/05/19 GMT -05:00
Maximum scattering l (lmaxs) =   20
Maximum scattering m (mmaxs) =    2
Maximum numerical integration l (lmaxi) =   40
Maximum numerical integration m (mmaxi) =    4
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) =   14
 Point group from iuins is Cs
 From iuins nthd =    2  nphid =    1  nabop =    1

 Number of radial functions in full symmetry
   1 Symmetry type AP    1  Number of radial functions =     51
   2 Symmetry type APP   1  Number of radial functions =     48

 Number of radial functions in abelian subgroup
   1 Symmetry type AP    1  Number of radial functions =    177
   2 Symmetry type APP   1  Number of radial functions =    172

 For analytic integrations ntheta =     24  nphi =     12
 For numerical integrations ntheti =     44 nphii =     20

 Maximum parameters needed
 Parameter         Value  Value Needed
     maxlm           280            51
    maxlma           980           177
    maxlmh           400            87
    maxthe            58            24
    maxphi           110            12
    maxthi           112            44
    maxpii           220            20
    maxfun          2602            99
    maxfub         10202           349
 Define angular grid 17:10:15.386 2004/05/19 GMT -05:00
 delt cpu =     0.4  tot cpu =     0.4  tot wall =     0.4
0.360u 0.090s 0:00.47 95.7%	0+0k 0+0io 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 17:10:15.422 2004/05/19 GMT -05:00

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

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

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

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

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

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

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

Rotation coefficients for orbital     7  grp =    7 AP    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 17:10:16.146 2004/05/19 GMT -05:00
 delt cpu =     0.7  tot cpu =     0.7  tot wall =     0.7
Wed May 19 17:10:16 CDT 2004
1.080u 0.110s 0:01.20 99.1%	0+0k 0+0io 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 17:10:16.158 2004/05/19 GMT -05:00
 Number of r points in each I/O block (nrpibk) =   80
 Number of blocks in each function (nblks) =   21
 Number of r points in each in memory block (nrpibko) =  560
 Direct access record sizxe (real words) (nsize) = 4080
 Total scratch file size in bytes =        4798080

 Normalization integral
 Sum(    1) =   0.1127094011
 Sum(    2) =   0.0000000000
 Sum(    3) =   0.0000000000
 Sum(    4) =   0.3421977707
 Sum(    5) =   0.0000000000
 Sum(    6) =   0.0000000000
 Sum(    7) =   0.0000000000
 Sum(    8) =   0.0000000000
 Sum(    9) =   0.2632082717
 Sum(   10) =   0.0000000000
 Sum(   11) =   0.0000000000
 Sum(   12) =   0.0000000000
 Sum(   13) =   0.0000000000
 Sum(   14) =   0.1423964754
 Sum(   15) =   0.0000000000
 Sum(   16) =   0.0000000000
 Sum(   17) =   0.0000000000
 Sum(   18) =   0.0000000000
 Sum(   19) =   0.0691949828
 Sum(   20) =   0.0000000000
 Sum(   21) =   0.0000000000
 Sum(   22) =   0.0000000000
 Sum(   23) =   0.0000000000
 Sum(   24) =   0.0333799992
 Sum(   25) =   0.0000000000
 Sum(   26) =   0.0000000000
 Sum(   27) =   0.0000000000
 Sum(   28) =   0.0000000000
 Sum(   29) =   0.0165147214
 Sum(   30) =   0.0000000000
 Sum(   31) =   0.0000000000
 Sum(   32) =   0.0000000000
 Sum(   33) =   0.0000000000
 Sum(   34) =   0.0085293588
 Sum(   35) =   0.0000000000
 Sum(   36) =   0.0000000000
 Sum(   37) =   0.0000000000
 Sum(   38) =   0.0000000000
 Sum(   39) =   0.0046405433
 Sum(   40) =   0.0000000000
 Sum(   41) =   0.0000000000
 Sum(   42) =   0.0000000000
 Sum(   43) =   0.0000000000
 Sum(   44) =   0.0026457413
 Sum(   45) =   0.0000000000
 Sum(   46) =   0.0000000000
 Sum(   47) =   0.0000000000
 Sum(   48) =   0.0000000000
 Sum(   49) =   0.0015639412
 Sum(   50) =   0.0000000000
 Sum(   51) =   0.0000000000
 Total      =   0.9969812070
 Orbital     1 of  AP    1 symmetry
     Normalization coefficient =   1.00151282

 Normalization integral
 Sum(    1) =   0.2803950082
 Sum(    2) =   0.0000000000
 Sum(    3) =   0.0000000000
 Sum(    4) =   0.3222412959
 Sum(    5) =   0.0000000000
 Sum(    6) =   0.0000000000
 Sum(    7) =   0.0000000000
 Sum(    8) =   0.0000000000
 Sum(    9) =   0.1987091369
 Sum(   10) =   0.0000000000
 Sum(   11) =   0.0000000000
 Sum(   12) =   0.0000000000
 Sum(   13) =   0.0000000000
 Sum(   14) =   0.0999124910
 Sum(   15) =   0.0000000000
 Sum(   16) =   0.0000000000
 Sum(   17) =   0.0000000000
 Sum(   18) =   0.0000000000
 Sum(   19) =   0.0480428323
 Sum(   20) =   0.0000000000
 Sum(   21) =   0.0000000000
 Sum(   22) =   0.0000000000
 Sum(   23) =   0.0000000000
 Sum(   24) =   0.0234088788
 Sum(   25) =   0.0000000000
 Sum(   26) =   0.0000000000
 Sum(   27) =   0.0000000000
 Sum(   28) =   0.0000000000
 Sum(   29) =   0.0118087223
 Sum(   30) =   0.0000000000
 Sum(   31) =   0.0000000000
 Sum(   32) =   0.0000000000
 Sum(   33) =   0.0000000000
 Sum(   34) =   0.0062579472
 Sum(   35) =   0.0000000000
 Sum(   36) =   0.0000000000
 Sum(   37) =   0.0000000000
 Sum(   38) =   0.0000000000
 Sum(   39) =   0.0034897971
 Sum(   40) =   0.0000000000
 Sum(   41) =   0.0000000000
 Sum(   42) =   0.0000000000
 Sum(   43) =   0.0000000000
 Sum(   44) =   0.0020282384
 Sum(   45) =   0.0000000000
 Sum(   46) =   0.0000000000
 Sum(   47) =   0.0000000000
 Sum(   48) =   0.0000000000
 Total      =   0.9962943480
 Orbital     2 of  APP   1 symmetry
     Normalization coefficient =   1.00185799

 Normalization integral
 Sum(    1) =   0.9161395465
 Sum(    2) =   0.0000000000
 Sum(    3) =   0.0000000000
 Sum(    4) =   0.0169010856
 Sum(    5) =   0.0000000000
 Sum(    6) =   0.0000000000
 Sum(    7) =   0.0000000000
 Sum(    8) =   0.0000000000
 Sum(    9) =   0.0379220515
 Sum(   10) =   0.0000000000
 Sum(   11) =   0.0000000000
 Sum(   12) =   0.0000000000
 Sum(   13) =   0.0000000000
 Sum(   14) =   0.0174319439
 Sum(   15) =   0.0000000000
 Sum(   16) =   0.0000000000
 Sum(   17) =   0.0000000000
 Sum(   18) =   0.0000000000
 Sum(   19) =   0.0066176650
 Sum(   20) =   0.0000000000
 Sum(   21) =   0.0000000000
 Sum(   22) =   0.0000000000
 Sum(   23) =   0.0000000000
 Sum(   24) =   0.0026362868
 Sum(   25) =   0.0000000000
 Sum(   26) =   0.0000000000
 Sum(   27) =   0.0000000000
 Sum(   28) =   0.0000000000
 Sum(   29) =   0.0011405302
 Sum(   30) =   0.0000000000
 Sum(   31) =   0.0000000000
 Sum(   32) =   0.0000000000
 Sum(   33) =   0.0000000000
 Sum(   34) =   0.0005349893
 Sum(   35) =   0.0000000000
 Sum(   36) =   0.0000000000
 Sum(   37) =   0.0000000000
 Sum(   38) =   0.0000000000
 Sum(   39) =   0.0002735907
 Sum(   40) =   0.0000000000
 Sum(   41) =   0.0000000000
 Sum(   42) =   0.0000000000
 Sum(   43) =   0.0000000000
 Sum(   44) =   0.0001507980
 Sum(   45) =   0.0000000000
 Sum(   46) =   0.0000000000
 Sum(   47) =   0.0000000000
 Sum(   48) =   0.0000000000
 Sum(   49) =   0.0000876258
 Sum(   50) =   0.0000000000
 Sum(   51) =   0.0000000000
 Total      =   0.9998361134
 Orbital     3 of  AP    1 symmetry
     Normalization coefficient =   1.00008195

 Normalization integral
 Sum(    1) =   0.9074877403
 Sum(    2) =   0.0000000000
 Sum(    3) =   0.0000000000
 Sum(    4) =   0.0657653737
 Sum(    5) =   0.0000000000
 Sum(    6) =   0.0000000000
 Sum(    7) =   0.0000000000
 Sum(    8) =   0.0000000000
 Sum(    9) =   0.0151053426
 Sum(   10) =   0.0000000000
 Sum(   11) =   0.0000000000
 Sum(   12) =   0.0000000000
 Sum(   13) =   0.0000000000
 Sum(   14) =   0.0064258275
 Sum(   15) =   0.0000000000
 Sum(   16) =   0.0000000000
 Sum(   17) =   0.0000000000
 Sum(   18) =   0.0000000000
 Sum(   19) =   0.0027296462
 Sum(   20) =   0.0000000000
 Sum(   21) =   0.0000000000
 Sum(   22) =   0.0000000000
 Sum(   23) =   0.0000000000
 Sum(   24) =   0.0012119727
 Sum(   25) =   0.0000000000
 Sum(   26) =   0.0000000000
 Sum(   27) =   0.0000000000
 Sum(   28) =   0.0000000000
 Sum(   29) =   0.0005740769
 Sum(   30) =   0.0000000000
 Sum(   31) =   0.0000000000
 Sum(   32) =   0.0000000000
 Sum(   33) =   0.0000000000
 Sum(   34) =   0.0002906796
 Sum(   35) =   0.0000000000
 Sum(   36) =   0.0000000000
 Sum(   37) =   0.0000000000
 Sum(   38) =   0.0000000000
 Sum(   39) =   0.0001570756
 Sum(   40) =   0.0000000000
 Sum(   41) =   0.0000000000
 Sum(   42) =   0.0000000000
 Sum(   43) =   0.0000000000
 Sum(   44) =   0.0000897072
 Sum(   45) =   0.0000000000
 Sum(   46) =   0.0000000000
 Sum(   47) =   0.0000000000
 Sum(   48) =   0.0000000000
 Total      =   0.9998374424
 Orbital     4 of  APP   1 symmetry
     Normalization coefficient =   1.00008129

 Normalization integral
 Sum(    1) =   0.5530619835
 Sum(    2) =   0.0000000000
 Sum(    3) =   0.0000000000
 Sum(    4) =   0.4123502584
 Sum(    5) =   0.0000000000
 Sum(    6) =   0.0000000000
 Sum(    7) =   0.0000000000
 Sum(    8) =   0.0000000000
 Sum(    9) =   0.0306623589
 Sum(   10) =   0.0000000000
 Sum(   11) =   0.0000000000
 Sum(   12) =   0.0000000000
 Sum(   13) =   0.0000000000
 Sum(   14) =   0.0029575802
 Sum(   15) =   0.0000000000
 Sum(   16) =   0.0000000000
 Sum(   17) =   0.0000000000
 Sum(   18) =   0.0000000000
 Sum(   19) =   0.0005864504
 Sum(   20) =   0.0000000000
 Sum(   21) =   0.0000000000
 Sum(   22) =   0.0000000000
 Sum(   23) =   0.0000000000
 Sum(   24) =   0.0001931045
 Sum(   25) =   0.0000000000
 Sum(   26) =   0.0000000000
 Sum(   27) =   0.0000000000
 Sum(   28) =   0.0000000000
 Sum(   29) =   0.0000861655
 Sum(   30) =   0.0000000000
 Sum(   31) =   0.0000000000
 Sum(   32) =   0.0000000000
 Sum(   33) =   0.0000000000
 Sum(   34) =   0.0000435762
 Sum(   35) =   0.0000000000
 Sum(   36) =   0.0000000000
 Sum(   37) =   0.0000000000
 Sum(   38) =   0.0000000000
 Sum(   39) =   0.0000231981
 Sum(   40) =   0.0000000000
 Sum(   41) =   0.0000000000
 Sum(   42) =   0.0000000000
 Sum(   43) =   0.0000000000
 Sum(   44) =   0.0000128584
 Sum(   45) =   0.0000000000
 Sum(   46) =   0.0000000000
 Sum(   47) =   0.0000000000
 Sum(   48) =   0.0000000000
 Sum(   49) =   0.0000074660
 Sum(   50) =   0.0000000000
 Sum(   51) =   0.0000000000
 Total      =   0.9999850002
 Orbital     5 of  AP    1 symmetry
     Normalization coefficient =   1.00000750

 Normalization integral
 Sum(    1) =   0.0000000000
 Sum(    2) =   0.8630206201
 Sum(    3) =   0.0000000000
 Sum(    4) =   0.0000000000
 Sum(    5) =   0.0000000000
 Sum(    6) =   0.0000000000
 Sum(    7) =   0.1230885247
 Sum(    8) =   0.0000000000
 Sum(    9) =   0.0000000000
 Sum(   10) =   0.0000000000
 Sum(   11) =   0.0000000000
 Sum(   12) =   0.0114485674
 Sum(   13) =   0.0000000000
 Sum(   14) =   0.0000000000
 Sum(   15) =   0.0000000000
 Sum(   16) =   0.0000000000
 Sum(   17) =   0.0018918920
 Sum(   18) =   0.0000000000
 Sum(   19) =   0.0000000000
 Sum(   20) =   0.0000000000
 Sum(   21) =   0.0000000000
 Sum(   22) =   0.0003981718
 Sum(   23) =   0.0000000000
 Sum(   24) =   0.0000000000
 Sum(   25) =   0.0000000000
 Sum(   26) =   0.0000000000
 Sum(   27) =   0.0001015233
 Sum(   28) =   0.0000000000
 Sum(   29) =   0.0000000000
 Sum(   30) =   0.0000000000
 Sum(   31) =   0.0000000000
 Sum(   32) =   0.0000300718
 Sum(   33) =   0.0000000000
 Sum(   34) =   0.0000000000
 Sum(   35) =   0.0000000000
 Sum(   36) =   0.0000000000
 Sum(   37) =   0.0000112353
 Sum(   38) =   0.0000000000
 Sum(   39) =   0.0000000000
 Sum(   40) =   0.0000000000
 Sum(   41) =   0.0000000000
 Sum(   42) =   0.0000051785
 Sum(   43) =   0.0000000000
 Sum(   44) =   0.0000000000
 Sum(   45) =   0.0000000000
 Sum(   46) =   0.0000000000
 Sum(   47) =   0.0000025252
 Sum(   48) =   0.0000000000
 Sum(   49) =   0.0000000000
 Sum(   50) =   0.0000000000
 Sum(   51) =   0.0000000000
 Total      =   0.9999983101
 Orbital     6 of  AP    1 symmetry
     Normalization coefficient =   1.00000084

 Normalization integral
 Sum(    1) =   0.0000000000
 Sum(    2) =   0.0000000000
 Sum(    3) =   0.8630206201
 Sum(    4) =   0.0000000000
 Sum(    5) =   0.0000000000
 Sum(    6) =   0.0000000000
 Sum(    7) =   0.0000000000
 Sum(    8) =   0.1230885247
 Sum(    9) =   0.0000000000
 Sum(   10) =   0.0000000000
 Sum(   11) =   0.0000000000
 Sum(   12) =   0.0000000000
 Sum(   13) =   0.0114485674
 Sum(   14) =   0.0000000000
 Sum(   15) =   0.0000000000
 Sum(   16) =   0.0000000000
 Sum(   17) =   0.0000000000
 Sum(   18) =   0.0018918920
 Sum(   19) =   0.0000000000
 Sum(   20) =   0.0000000000
 Sum(   21) =   0.0000000000
 Sum(   22) =   0.0000000000
 Sum(   23) =   0.0003981718
 Sum(   24) =   0.0000000000
 Sum(   25) =   0.0000000000
 Sum(   26) =   0.0000000000
 Sum(   27) =   0.0000000000
 Sum(   28) =   0.0001015233
 Sum(   29) =   0.0000000000
 Sum(   30) =   0.0000000000
 Sum(   31) =   0.0000000000
 Sum(   32) =   0.0000000000
 Sum(   33) =   0.0000300718
 Sum(   34) =   0.0000000000
 Sum(   35) =   0.0000000000
 Sum(   36) =   0.0000000000
 Sum(   37) =   0.0000000000
 Sum(   38) =   0.0000112353
 Sum(   39) =   0.0000000000
 Sum(   40) =   0.0000000000
 Sum(   41) =   0.0000000000
 Sum(   42) =   0.0000000000
 Sum(   43) =   0.0000051785
 Sum(   44) =   0.0000000000
 Sum(   45) =   0.0000000000
 Sum(   46) =   0.0000000000
 Sum(   47) =   0.0000000000
 Sum(   48) =   0.0000025252
 Sum(   49) =   0.0000000000
 Sum(   50) =   0.0000000000
 Sum(   51) =   0.0000000000
 Total      =   0.9999983101
 Orbital     7 of  AP    1 symmetry
     Normalization coefficient =   1.00000084
 Compute final expansions 17:10:20.892 2004/05/19 GMT -05:00
 delt cpu =     4.7  tot cpu =     4.7  tot wall =     4.7
Wed May 19 17:10:20 CDT 2004
5.660u 0.290s 0:06.04 98.5%	0+0k 0+1io 0pf+0w

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


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

 ScatSym     'AP'  # Scattering symmetry of total final state
 ScatContSym 'AP'  # Scattering symmetry of continuum electron

**********************************************************************
GenFormPhIon - Generate potential formulas for photoionization to an open shell
**********************************************************************


----------------------------------------------------------------------
SymProd - Construct products of symmetry types
----------------------------------------------------------------------

iumatrep (unit for input of matrix representation of the group) =   43
iuout (unit for output of coefficients) =   85
iprnfg =    0
Number of sets of degenerate orbitals =    7
Set    1  has degeneracy     1
Orbital     1  is num     1  type =   1  name - AP    1
Set    2  has degeneracy     1
Orbital     1  is num     2  type =   2  name - APP   1
Set    3  has degeneracy     1
Orbital     1  is num     3  type =   1  name - AP    1
Set    4  has degeneracy     1
Orbital     1  is num     4  type =   2  name - APP   1
Set    5  has degeneracy     1
Orbital     1  is num     5  type =   1  name - AP    1
Set    6  has degeneracy     1
Orbital     1  is num     6  type =   1  name - AP    1
Set    7  has degeneracy     1
Orbital     1  is num     7  type =   1  name - AP    1
Orbital occupations by degenerate group
    1  AP       occ = 2
    2  APP      occ = 2
    3  AP       occ = 2
    4  APP      occ = 2
    5  AP       occ = 1
    6  AP       occ = 2
    7  AP       occ = 2
The dimension of each irreducable representation is
    AP    (  1)    APP   (  1)
Symmetry of the continuum orbital is AP
Symmetry of the total state is AP
Spin degeneracy of the total state is =    1
Symmetry of the target state is AP
Spin degeneracy of the target state is =    2
Symmetry of the initial state is AP
Spin degeneracy of the initial state is =    1
Orbital occupations of initial state by degenerate group
    1  AP       occ = 2
    2  APP      occ = 2
    3  AP       occ = 2
    4  APP      occ = 2
    5  AP       occ = 2
    6  AP       occ = 2
    7  AP       occ = 2
 Orb Info for full orbital set
Orb =    1  sym =  1  comp =  1  grp =    1  spin = 1  pup =    0  pdwn =    2
Orb =    2  sym =  1  comp =  1  grp =    1  spin =-1  pup =    1  pdwn =    0
Orb =    3  sym =  2  comp =  1  grp =    2  spin = 1  pup =    0  pdwn =    4
Orb =    4  sym =  2  comp =  1  grp =    2  spin =-1  pup =    3  pdwn =    0
Orb =    5  sym =  1  comp =  1  grp =    3  spin = 1  pup =    0  pdwn =    6
Orb =    6  sym =  1  comp =  1  grp =    3  spin =-1  pup =    5  pdwn =    0
Orb =    7  sym =  2  comp =  1  grp =    4  spin = 1  pup =    0  pdwn =    8
Orb =    8  sym =  2  comp =  1  grp =    4  spin =-1  pup =    7  pdwn =    0
Orb =    9  sym =  1  comp =  1  grp =    5  spin = 1  pup =    0  pdwn =   10
Orb =   10  sym =  1  comp =  1  grp =    5  spin =-1  pup =    9  pdwn =    0
Orb =   11  sym =  1  comp =  1  grp =    6  spin = 1  pup =    0  pdwn =   12
Orb =   12  sym =  1  comp =  1  grp =    6  spin =-1  pup =   11  pdwn =    0
Orb =   13  sym =  1  comp =  1  grp =    7  spin = 1  pup =    0  pdwn =   14
Orb =   14  sym =  1  comp =  1  grp =    7  spin =-1  pup =   13  pdwn =    0
Orb =   15  sym =  1  comp =  1  grp =    8  spin = 1  pup =    0  pdwn =   16
Orb =   16  sym =  1  comp =  1  grp =    8  spin =-1  pup =   15  pdwn =    0
Open shell symmetry types
    1  AP     iele =    1
    2  AP     iele =    1
Use only configuration of type AP
 Orb Info
Orb =    1  sym =  1  comp =  1  grp =    1  spin = 1  pup =    0  pdwn =    2
Orb =    2  sym =  1  comp =  1  grp =    1  spin =-1  pup =    1  pdwn =    0
Orb =    3  sym =  1  comp =  1  grp =    2  spin = 1  pup =    0  pdwn =    4
Orb =    4  sym =  1  comp =  1  grp =    2  spin =-1  pup =    3  pdwn =    0
MS2 =    0  SDGN =    1
NumAlpha =    1
List of determinants found
    1:   1.00000   0.00000    1    4
    2:   1.00000   0.00000    2    3
Spin adapted configurations
Configuration    1
    1:   0.70711   0.00000    1    4
    2:  -0.70711  -0.00000    2    3
 Each irreducable representation is present the number of times indicated
    AP    (  1)

 representation AP     component     1  fun    1
Symmeterized Function
    1:   0.70711   0.00000    1    4
    2:  -0.70711  -0.00000    2    3
Open shell symmetry types
    1  AP     iele =    1
Use only configuration of type AP
 Orb Info
Orb =    1  sym =  1  comp =  1  grp =    1  spin = 1  pup =    0  pdwn =    2
Orb =    2  sym =  1  comp =  1  grp =    1  spin =-1  pup =    1  pdwn =    0
MS2 =    1  SDGN =    2
NumAlpha =    1
List of determinants found
    1:   1.00000   0.00000    1
Spin adapted configurations
Configuration    1
    1:   1.00000   0.00000    1
 Each irreducable representation is present the number of times indicated
    AP    (  1)

 representation AP     component     1  fun    1
Symmeterized Function
    1:   1.00000   0.00000    1
 Orb Info for full orbital set
Orb =    1  sym =  1  comp =  1  grp =    1  spin = 1  pup =    0  pdwn =    2
Orb =    2  sym =  1  comp =  1  grp =    1  spin =-1  pup =    1  pdwn =    0
Orb =    3  sym =  2  comp =  1  grp =    2  spin = 1  pup =    0  pdwn =    4
Orb =    4  sym =  2  comp =  1  grp =    2  spin =-1  pup =    3  pdwn =    0
Orb =    5  sym =  1  comp =  1  grp =    3  spin = 1  pup =    0  pdwn =    6
Orb =    6  sym =  1  comp =  1  grp =    3  spin =-1  pup =    5  pdwn =    0
Orb =    7  sym =  2  comp =  1  grp =    4  spin = 1  pup =    0  pdwn =    8
Orb =    8  sym =  2  comp =  1  grp =    4  spin =-1  pup =    7  pdwn =    0
Orb =    9  sym =  1  comp =  1  grp =    5  spin = 1  pup =    0  pdwn =   10
Orb =   10  sym =  1  comp =  1  grp =    5  spin =-1  pup =    9  pdwn =    0
Orb =   11  sym =  1  comp =  1  grp =    6  spin = 1  pup =    0  pdwn =   12
Orb =   12  sym =  1  comp =  1  grp =    6  spin =-1  pup =   11  pdwn =    0
Orb =   13  sym =  1  comp =  1  grp =    7  spin = 1  pup =    0  pdwn =   14
Orb =   14  sym =  1  comp =  1  grp =    7  spin =-1  pup =   13  pdwn =    0
Orb =   15  sym =  1  comp =  1  grp =    8  spin = 1  pup =    0  pdwn =   16
Orb =   16  sym =  1  comp =  1  grp =    8  spin =-1  pup =   15  pdwn =    0
Direct product basis set
Direct product basis function
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   11
                             12   13   14   16
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8   10   11
                             12   13   14   15
Closed shell target

----------------------------------------------------------------------
MatEle - Program to compute Matrix Elements over Determinants
----------------------------------------------------------------------

Unit to obtain CSF list is    85
Unit for the geometry is    51
Configuration     1
    1:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   11
                             12   13   14   16
    2:  -0.70711  -0.00000    1    2    3    4    5    6    7    8   10   11
                             12   13   14   15
Formulas between wave function     1 and     1
    1:    1.000000000    0.000000000  <   15|   15>
    2:    2.000000000    0.000000000  <    1,   15|    1,   15>
    3:   -1.000000000   -0.000000000  <    1,   15|   15,    1>
    4:    2.000000000    0.000000000  <    3,   15|    3,   15>
    5:   -1.000000000   -0.000000000  <    3,   15|   15,    3>
    6:    2.000000000    0.000000000  <    5,   15|    5,   15>
    7:   -1.000000000   -0.000000000  <    5,   15|   15,    5>
    8:    2.000000000    0.000000000  <    7,   15|    7,   15>
    9:   -1.000000000   -0.000000000  <    7,   15|   15,    7>
   10:    1.000000000    0.000000000  <    9,   15|    9,   15>
   11:    1.000000000   -0.000000000  <    9,   15|   15,    9>
   12:    2.000000000    0.000000000  <   11,   15|   11,   15>
   13:   -1.000000000   -0.000000000  <   11,   15|   15,   11>
   14:    2.000000000    0.000000000  <   13,   15|   13,   15>
   15:   -1.000000000   -0.000000000  <   13,   15|   15,   13>

Reduced formula list
    1    1    2    1    1    1 -0.1000000000E+01
    1    1    2    2    1    1 -0.1000000000E+01
    1    1    2    3    1    1 -0.1000000000E+01
    1    1    2    4    1    1 -0.1000000000E+01
    1    1    2    5    1    1  0.1000000000E+01
    1    1    2    6    1    1 -0.1000000000E+01
    1    1    2    7    1    1 -0.1000000000E+01
Direct product Configuration Cont sym =    1  Targ sym =    1
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   11
                             12   13   14   16
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8   10   11
                             12   13   14   15
Overlap of Direct Product expansion and Symmeterized states
Symmetry of Continuum =    1
Symmetry of target =    1
Symmetry of total states =    1

Total symmetry component =    1

Cont      Target Component
Comp        1
   1  -0.10000000E+01
Initial State Configuration
    1:   1.00000   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14
One electron matrix elements between initial and final states
    1:    1.414213562    0.000000000  <    9|   15>

Reduced formula list
    1    5    1  0.1414213562E+01
Wed May 19 17:10:21 CDT 2004
0.040u 0.010s 0:00.05 100.0%	0+0k 0+0io 0pf+0w

**********************************************************************
DipoleOp - Construct the dipole operator onto an orbital
**********************************************************************

 Begining timer 17:10:21.089 2004/05/19 GMT -05:00

----------------------------------------------------------------------
DipoleOp - Dipole Operator 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 (iUOrbSym) =   52
Unit to get matrix representations from (iumatrep) =   43
Unit for output of single center expanded dipole operator (iUDipole) =   48
Number of orbitals in formula for the dipole operator (NOrbSel) =    1
Symmetry of the continuum orbital (iContSym) =     1 or AP
Symmetry of total final state (iTotalSym) =     1 or AP
Symmetry of the initial state (iInitSym) =     1 or AP
The dimension of each irreducable representation is
    AP    (  1)    APP   (  1)
In the product of the symmetry types AP    AP
 Each irreducable representation is present the number of times indicated
    AP    (  1)
In the product of the symmetry types AP    AP
 Each irreducable representation is present the number of times indicated
    AP    (  1)
In the product of the symmetry types APP   AP
 Each irreducable representation is present the number of times indicated
    APP   (  1)
Irreducible representation containing the dipole operator is AP
Number of different dipole operators in this representation is     2
In the product of the symmetry types AP    AP
 Each irreducable representation is present the number of times indicated
    AP    (  1)
Vector of the total symmetry
ie =    1  ij =    1
    1 (  0.10000000E+01,  0.00000000E+00)
Component Dipole Op Sym =  1 goes to Total Sym component   1 phase = 1.0

Dipole operator types by symmetry components (x=1, y=2, z=3)
sym comp =  1
  phase = 1.0  operator type(s) =    1
  phase = 1.0  operator type(s) =    2

Formula for dipole operator

Dipole operator sym comp 1  index =    1
  1  Cont comp  1  Orb  5  (xyz) = 1  Coef =   1.4142135620

Dipole operator sym comp 1  index =    2
  1  Cont comp  1  Orb  5  (xyz) = 2  Coef =   1.4142135620
Symmetry type to write out (SymTyp) =AP
 Compute final expansions 17:10:31.642 2004/05/19 GMT -05:00
 delt cpu =    10.5  tot cpu =    10.5  tot wall =    10.6
Wed May 19 17:10:31 CDT 2004
10.480u 0.110s 0:10.60 99.9%	0+0k 0+0io 0pf+0w

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


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

 Begining timer 17:10:31.694 2004/05/19 GMT -05:00
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for angular grid cutoff information (iuanrd) =   62
 Unit for input of expanded orbitals (iuxorb) =   55
 Unit for output of density (iuden) =   56
Print flag =    0
 Compute density 17:10:33.104 2004/05/19 GMT -05:00
 delt cpu =     1.4  tot cpu =     1.4  tot wall =     1.4
Wed May 19 17:10:33 CDT 2004
1.260u 0.180s 0:01.47 97.9%	0+0k 0+0io 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 17:10:33.142 2004/05/19 GMT -05:00
 vasymp =  0.13000000E+02 facnorm =  0.10000000E+01
 Electronic part 17:10:33.731 2004/05/19 GMT -05:00
 delt cpu =     0.6  tot cpu =     0.6  tot wall =     0.6
 Nuclear part 17:10:33.983 2004/05/19 GMT -05:00
 delt cpu =     0.2  tot cpu =     0.8  tot wall =     0.8
Wed May 19 17:10:33 CDT 2004
1.990u 0.310s 0:02.35 97.8%	0+0k 0+0io 0pf+0w
Wed May 19 17:10:34 CDT 2004
1.990u 0.320s 0:02.36 97.8%	0+0k 0+0io 0pf+0w
17437

**********************************************************************
PhIon - Run the electron scattering code
**********************************************************************

tcsh: rm: No match.
cp: /NetUsers/lucchese/tmp/tst17339/fort.64: No such file or directory

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


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

 Begining timer 17:10:34.365 2004/05/19 GMT -05:00
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.10000000E+02 eV (  0.36749309E+00 AU)
 Compute fege potential 17:10:35.429 2004/05/19 GMT -05:00
 delt cpu =     1.1  tot cpu =     1.1  tot wall =     1.1
Wed May 19 17:10:35 CDT 2004
1.000u 0.120s 0:01.22 91.8%	0+0k 0+1io 0pf+0w
Wed May 19 17:10:35 CDT 2004
1.000u 0.120s 0:01.23 91.0%	0+0k 0+1io 0pf+0w

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

 Begining timer 17:10:35.469 2004/05/19 GMT -05:00
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =    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) =AP
Form of the Green's function to use (iGrnType) =    -1
Unit for dipole operator (iUDipole) =   48
Maximum l for computed scattering solutions (lna) =    7
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) =    51
Number of asymptotic solutions on the right (NAsymR) =    18
Number of asymptotic solutions on the left (NAsymL) =     4
 Number of orthogonality constraints (NOrthUse) =    5

 Maximum l used in usual function (lmaxa) =   20
 Maximum m used in usual function (mmaxa) =    2
 Maxamum l used in expanding static potential (lpotct) =   40
 Maximum l used in exapnding the exchange potential (lmaxab) =   40
 Maximum m used potentials (mmaxab) =    4
 Higest l included in the expansion of the wave function (lnp) =   20
 Higest l included in the K matrix (lna) =    7
 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 17:10:43.822 2004/05/19 GMT -05:00
 delt cpu =     4.9  tot cpu =     4.9  tot wall =     8.3

 Compute solution for E =   10.0000000000 eV
Charge on the molecule (zz) =  1.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
 i =  1  lval =   4  stpote = -0.20232272E-06
 i =  2  lval =   2  stpote = -0.40883768E-16
 i =  3  lval =   2  stpote =  0.53661705E-15
 i =  4  lval =   3  stpote = -0.25845430E+01
Asymptotic region to R =       178.5891  in     11 regions
Iter =   1 c.s. =      3.87158615 (a.u)  rmsk=     0.23188797
Iter =   2 c.s. =      3.51075925 (a.u)  rmsk=     0.02335202
Iter =   3 c.s. =      3.50997899 (a.u)  rmsk=     0.00017330
Iter =   4 c.s. =      3.50998564 (a.u)  rmsk=     0.00000154
Iter =   5 c.s. =      3.50998565 (a.u)  rmsk=     0.00000000
Iter =   6 c.s. =      3.50998565 (a.u)  rmsk=     0.00000000
      Final k matrix
     ROW  1
  (-0.18215183E-15,-0.33145576E-15) ( 0.11525057E-01, 0.58756286E+00)
  (-0.29519567E-16, 0.76800939E-15) ( 0.26577480E-15, 0.42998327E-15)
  (-0.70396525E-16, 0.18870561E-15) (-0.68659492E-15, 0.53563200E-15)
  ( 0.81529713E+00,-0.98219182E-01) ( 0.11579824E-14,-0.26870284E-15)
  (-0.28649098E-15, 0.35951581E-16) (-0.54067260E-16, 0.13325346E-15)
  (-0.10704042E-14, 0.41939296E-16) ( 0.23615656E-01,-0.82792803E-02)
  ( 0.50779622E-16, 0.38220537E-18) (-0.26716207E-16, 0.23686099E-17)
  (-0.89110139E-17,-0.12929235E-16) (-0.88607468E-16, 0.13725380E-16)
  ( 0.21622751E-03,-0.84405955E-04) ( 0.31726514E-17, 0.20283722E-17)
     ROW  2
  ( 0.90603386E-16, 0.22377841E-15) ( 0.12218898E-01, 0.50983288E+00)
  (-0.23583014E-16, 0.64291838E-15) (-0.11382848E-15,-0.77986350E-16)
  (-0.79787512E-16, 0.17004846E-15) (-0.71147021E-15, 0.49896838E-15)
  ( 0.68386342E+00,-0.80771046E-01) ( 0.99476912E-15,-0.22753389E-15)
  (-0.17749942E-15, 0.20345044E-16) (-0.73090719E-17, 0.11143007E-15)
  (-0.59752933E-15, 0.33279327E-16) ( 0.18105210E-01,-0.68805214E-02)
  ( 0.39731545E-16, 0.26886811E-18) (-0.12417782E-16, 0.12816142E-17)
  (-0.17698394E-17,-0.11295877E-16) (-0.38871213E-16, 0.97735465E-17)
  ( 0.14587833E-03,-0.63454779E-04) ( 0.26241153E-17, 0.16807750E-17)
     ROW  3
  (-0.31674337E-15,-0.19647695E-15) (-0.96452082E-16,-0.23800380E-14)
  ( 0.11525057E-01, 0.58756286E+00) ( 0.24486487E-15, 0.15997606E-15)
  (-0.67425719E-15, 0.55551964E-15) (-0.48755705E-15, 0.48673810E-15)
  (-0.32317010E-14, 0.26251441E-15) ( 0.81529713E+00,-0.98219182E-01)
  ( 0.26995057E-16, 0.61000264E-17) (-0.99579208E-15, 0.12673949E-15)
  (-0.84564295E-15, 0.73211251E-16) (-0.72721067E-16, 0.42848844E-16)
  ( 0.23615656E-01,-0.82792803E-02) ( 0.14808287E-17, 0.24142851E-17)
  (-0.85917494E-16, 0.29285558E-17) (-0.70834453E-16, 0.91413625E-17)
  ( 0.24408744E-17, 0.21171766E-17) ( 0.21622751E-03,-0.84405955E-04)
     ROW  4
  (-0.43488396E-15,-0.31869045E-15) (-0.96412429E-16,-0.20910756E-14)
  ( 0.12218898E-01, 0.50983288E+00) ( 0.33328528E-15, 0.28614043E-15)
  (-0.68181519E-15, 0.51040896E-15) (-0.53441175E-15, 0.45850569E-15)
  (-0.26873588E-14, 0.20863304E-15) ( 0.68386342E+00,-0.80771046E-01)
  ( 0.27698540E-16, 0.65376639E-17) (-0.54497212E-15, 0.10378403E-15)
  (-0.47476611E-15, 0.60645377E-16) (-0.54932638E-16, 0.35466855E-16)
  ( 0.18105210E-01,-0.68805214E-02) ( 0.10665440E-17, 0.21080678E-17)
  (-0.35914293E-16, 0.58214754E-18) (-0.31505254E-16, 0.63230807E-17)
  ( 0.22103123E-17, 0.17055561E-17) ( 0.14587833E-03,-0.63454779E-04)
Iter =   6 c.s. =      3.50998565 (a.u)  rmsk=     0.00000000
 End of this energy 17:12:53.266 2004/05/19 GMT -05:00
 delt cpu =   127.2  tot cpu =   132.1  tot wall =   137.8

**********************************************************************
Copying results to /NetUsers/lucchese/tmp/tst17339/phi.idy
**********************************************************************

Wed May 19 17:12:53 CDT 2004
78.000u 55.580s 2:19.51 95.7%	0+0k 0+48io 0pf+0w

**********************************************************************
GetCro - Compute cross section from scatstab output (fort.60)
**********************************************************************


----------------------------------------------------------------------
nlinear - Compute photoionization cross section
----------------------------------------------------------------------

 Begining timer 17:12:53.573 2004/05/19 GMT -05:00
Maximum l to use from k matrices (lmaxa) =    7
Print flag (iprnfg) =    0
Read blms from unit (iuins) =   40
Read k matrices from unit (iukmat) =   60
 Point group from iuins is Cs
 From iuins nthd =    2  nphid =    1  nabop =    1
Orientation x  symmetry type AP    1  index in full list  1
Orientation y  symmetry type AP    1  index in full list  1
Orientation z  symmetry type APP   1  index in full list  2
Found     1 energies with     2 components
   10.00000
Kinetic Energy (a.u.)    0.85731335E+00
Photoelectron Energy in eV    0.10000000E+02
Photoelectron Energy a.u.    0.36749309E+00
Photon Energy (eV)    0.25581000E+02

List of symmetries found
Contribution     1  Continuum sym AP     Total State sym AP     Dipole sym x
Contribution     2  Continuum sym AP     Total State sym AP     Dipole sym y

     Sigma LENGTH   at all energies
      Eng
    25.5810  0.32842051E+01

     Sigma MIXED    at all energies
      Eng
    25.5810  0.29639326E+01

     Sigma VELOCITY at all energies
      Eng
    25.5810  0.26756443E+01

     Beta LENGTH   at all energies
      Eng
    25.5810  0.13331618E+01

     Beta MIXED    at all energies
      Eng
    25.5810  0.13419410E+01

     Beta VELOCITY at all energies
      Eng
    25.5810  0.13505592E+01

          COMPOSITE CROSS SECTIONS AT ALL ENERGIES
         Energy  SIGMA LEN  SIGMA MIX  SIGMA VEL   BETA LEN   BETA MIX   BETA VEL
EPhi     25.5810     3.2842     2.9639     2.6756     1.3332     1.3419     1.3506
 Calculation Done 17:12:53.582 2004/05/19 GMT -05:00
 delt cpu =     0.0  tot cpu =     0.0  tot wall =     0.0
Wed May 19 17:12:53 CDT 2004
0.020u 0.000s 0:00.03 66.6%	0+0k 0+1io 0pf+0w

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


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

 ScatSym     'APP'  # Scattering symmetry of total final state
 ScatContSym 'APP'  # Scattering symmetry of continuum electron

**********************************************************************
GenFormPhIon - Generate potential formulas for photoionization to an open shell
**********************************************************************


----------------------------------------------------------------------
SymProd - Construct products of symmetry types
----------------------------------------------------------------------

iumatrep (unit for input of matrix representation of the group) =   43
iuout (unit for output of coefficients) =   85
iprnfg =    0
Number of sets of degenerate orbitals =    7
Set    1  has degeneracy     1
Orbital     1  is num     1  type =   1  name - AP    1
Set    2  has degeneracy     1
Orbital     1  is num     2  type =   2  name - APP   1
Set    3  has degeneracy     1
Orbital     1  is num     3  type =   1  name - AP    1
Set    4  has degeneracy     1
Orbital     1  is num     4  type =   2  name - APP   1
Set    5  has degeneracy     1
Orbital     1  is num     5  type =   1  name - AP    1
Set    6  has degeneracy     1
Orbital     1  is num     6  type =   1  name - AP    1
Set    7  has degeneracy     1
Orbital     1  is num     7  type =   1  name - AP    1
Orbital occupations by degenerate group
    1  AP       occ = 2
    2  APP      occ = 2
    3  AP       occ = 2
    4  APP      occ = 2
    5  AP       occ = 1
    6  AP       occ = 2
    7  AP       occ = 2
The dimension of each irreducable representation is
    AP    (  1)    APP   (  1)
Symmetry of the continuum orbital is APP
Symmetry of the total state is APP
Spin degeneracy of the total state is =    1
Symmetry of the target state is AP
Spin degeneracy of the target state is =    2
Symmetry of the initial state is AP
Spin degeneracy of the initial state is =    1
Orbital occupations of initial state by degenerate group
    1  AP       occ = 2
    2  APP      occ = 2
    3  AP       occ = 2
    4  APP      occ = 2
    5  AP       occ = 2
    6  AP       occ = 2
    7  AP       occ = 2
 Orb Info for full orbital set
Orb =    1  sym =  1  comp =  1  grp =    1  spin = 1  pup =    0  pdwn =    2
Orb =    2  sym =  1  comp =  1  grp =    1  spin =-1  pup =    1  pdwn =    0
Orb =    3  sym =  2  comp =  1  grp =    2  spin = 1  pup =    0  pdwn =    4
Orb =    4  sym =  2  comp =  1  grp =    2  spin =-1  pup =    3  pdwn =    0
Orb =    5  sym =  1  comp =  1  grp =    3  spin = 1  pup =    0  pdwn =    6
Orb =    6  sym =  1  comp =  1  grp =    3  spin =-1  pup =    5  pdwn =    0
Orb =    7  sym =  2  comp =  1  grp =    4  spin = 1  pup =    0  pdwn =    8
Orb =    8  sym =  2  comp =  1  grp =    4  spin =-1  pup =    7  pdwn =    0
Orb =    9  sym =  1  comp =  1  grp =    5  spin = 1  pup =    0  pdwn =   10
Orb =   10  sym =  1  comp =  1  grp =    5  spin =-1  pup =    9  pdwn =    0
Orb =   11  sym =  1  comp =  1  grp =    6  spin = 1  pup =    0  pdwn =   12
Orb =   12  sym =  1  comp =  1  grp =    6  spin =-1  pup =   11  pdwn =    0
Orb =   13  sym =  1  comp =  1  grp =    7  spin = 1  pup =    0  pdwn =   14
Orb =   14  sym =  1  comp =  1  grp =    7  spin =-1  pup =   13  pdwn =    0
Orb =   15  sym =  2  comp =  1  grp =    8  spin = 1  pup =    0  pdwn =   16
Orb =   16  sym =  2  comp =  1  grp =    8  spin =-1  pup =   15  pdwn =    0
Open shell symmetry types
    1  AP     iele =    1
    2  APP    iele =    1
Use only configuration of type APP
 Orb Info
Orb =    1  sym =  1  comp =  1  grp =    1  spin = 1  pup =    0  pdwn =    2
Orb =    2  sym =  1  comp =  1  grp =    1  spin =-1  pup =    1  pdwn =    0
Orb =    3  sym =  2  comp =  1  grp =    2  spin = 1  pup =    0  pdwn =    4
Orb =    4  sym =  2  comp =  1  grp =    2  spin =-1  pup =    3  pdwn =    0
MS2 =    0  SDGN =    1
NumAlpha =    1
List of determinants found
    1:   1.00000   0.00000    1    4
    2:   1.00000   0.00000    2    3
Spin adapted configurations
Configuration    1
    1:   0.70711   0.00000    1    4
    2:  -0.70711  -0.00000    2    3
 Each irreducable representation is present the number of times indicated
    APP   (  1)

 representation APP    component     1  fun    1
Symmeterized Function
    1:   0.70711   0.00000    1    4
    2:  -0.70711  -0.00000    2    3
Open shell symmetry types
    1  AP     iele =    1
Use only configuration of type AP
 Orb Info
Orb =    1  sym =  1  comp =  1  grp =    1  spin = 1  pup =    0  pdwn =    2
Orb =    2  sym =  1  comp =  1  grp =    1  spin =-1  pup =    1  pdwn =    0
MS2 =    1  SDGN =    2
NumAlpha =    1
List of determinants found
    1:   1.00000   0.00000    1
Spin adapted configurations
Configuration    1
    1:   1.00000   0.00000    1
 Each irreducable representation is present the number of times indicated
    AP    (  1)

 representation AP     component     1  fun    1
Symmeterized Function
    1:   1.00000   0.00000    1
 Orb Info for full orbital set
Orb =    1  sym =  1  comp =  1  grp =    1  spin = 1  pup =    0  pdwn =    2
Orb =    2  sym =  1  comp =  1  grp =    1  spin =-1  pup =    1  pdwn =    0
Orb =    3  sym =  2  comp =  1  grp =    2  spin = 1  pup =    0  pdwn =    4
Orb =    4  sym =  2  comp =  1  grp =    2  spin =-1  pup =    3  pdwn =    0
Orb =    5  sym =  1  comp =  1  grp =    3  spin = 1  pup =    0  pdwn =    6
Orb =    6  sym =  1  comp =  1  grp =    3  spin =-1  pup =    5  pdwn =    0
Orb =    7  sym =  2  comp =  1  grp =    4  spin = 1  pup =    0  pdwn =    8
Orb =    8  sym =  2  comp =  1  grp =    4  spin =-1  pup =    7  pdwn =    0
Orb =    9  sym =  1  comp =  1  grp =    5  spin = 1  pup =    0  pdwn =   10
Orb =   10  sym =  1  comp =  1  grp =    5  spin =-1  pup =    9  pdwn =    0
Orb =   11  sym =  1  comp =  1  grp =    6  spin = 1  pup =    0  pdwn =   12
Orb =   12  sym =  1  comp =  1  grp =    6  spin =-1  pup =   11  pdwn =    0
Orb =   13  sym =  1  comp =  1  grp =    7  spin = 1  pup =    0  pdwn =   14
Orb =   14  sym =  1  comp =  1  grp =    7  spin =-1  pup =   13  pdwn =    0
Orb =   15  sym =  2  comp =  1  grp =    8  spin = 1  pup =    0  pdwn =   16
Orb =   16  sym =  2  comp =  1  grp =    8  spin =-1  pup =   15  pdwn =    0
Direct product basis set
Direct product basis function
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   11
                             12   13   14   16
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8   10   11
                             12   13   14   15
Closed shell target

----------------------------------------------------------------------
MatEle - Program to compute Matrix Elements over Determinants
----------------------------------------------------------------------

Unit to obtain CSF list is    85
Unit for the geometry is    51
Configuration     1
    1:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   11
                             12   13   14   16
    2:  -0.70711  -0.00000    1    2    3    4    5    6    7    8   10   11
                             12   13   14   15
Formulas between wave function     1 and     1
    1:    1.000000000    0.000000000  <   15|   15>
    2:    2.000000000    0.000000000  <    1,   15|    1,   15>
    3:   -1.000000000   -0.000000000  <    1,   15|   15,    1>
    4:    2.000000000    0.000000000  <    3,   15|    3,   15>
    5:   -1.000000000   -0.000000000  <    3,   15|   15,    3>
    6:    2.000000000    0.000000000  <    5,   15|    5,   15>
    7:   -1.000000000   -0.000000000  <    5,   15|   15,    5>
    8:    2.000000000    0.000000000  <    7,   15|    7,   15>
    9:   -1.000000000   -0.000000000  <    7,   15|   15,    7>
   10:    1.000000000    0.000000000  <    9,   15|    9,   15>
   11:    1.000000000   -0.000000000  <    9,   15|   15,    9>
   12:    2.000000000    0.000000000  <   11,   15|   11,   15>
   13:   -1.000000000   -0.000000000  <   11,   15|   15,   11>
   14:    2.000000000    0.000000000  <   13,   15|   13,   15>
   15:   -1.000000000   -0.000000000  <   13,   15|   15,   13>

Reduced formula list
    1    1    2    1    1    1 -0.1000000000E+01
    1    1    2    2    1    1 -0.1000000000E+01
    1    1    2    3    1    1 -0.1000000000E+01
    1    1    2    4    1    1 -0.1000000000E+01
    1    1    2    5    1    1  0.1000000000E+01
    1    1    2    6    1    1 -0.1000000000E+01
    1    1    2    7    1    1 -0.1000000000E+01
Direct product Configuration Cont sym =    1  Targ sym =    1
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   11
                             12   13   14   16
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8   10   11
                             12   13   14   15
Overlap of Direct Product expansion and Symmeterized states
Symmetry of Continuum =    2
Symmetry of target =    1
Symmetry of total states =    2

Total symmetry component =    1

Cont      Target Component
Comp        1
   1  -0.10000000E+01
Initial State Configuration
    1:   1.00000   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14
One electron matrix elements between initial and final states
    1:    1.414213562    0.000000000  <    9|   15>

Reduced formula list
    1    5    1  0.1414213562E+01
Wed May 19 17:12:53 CDT 2004
0.040u 0.020s 0:00.05 120.0%	0+0k 0+0io 0pf+0w

**********************************************************************
DipoleOp - Construct the dipole operator onto an orbital
**********************************************************************

 Begining timer 17:12:53.680 2004/05/19 GMT -05:00

----------------------------------------------------------------------
DipoleOp - Dipole Operator 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 (iUOrbSym) =   52
Unit to get matrix representations from (iumatrep) =   43
Unit for output of single center expanded dipole operator (iUDipole) =   48
Number of orbitals in formula for the dipole operator (NOrbSel) =    1
Symmetry of the continuum orbital (iContSym) =     2 or APP
Symmetry of total final state (iTotalSym) =     2 or APP
Symmetry of the initial state (iInitSym) =     1 or AP
The dimension of each irreducable representation is
    AP    (  1)    APP   (  1)
In the product of the symmetry types AP    AP
 Each irreducable representation is present the number of times indicated
    AP    (  1)
In the product of the symmetry types AP    AP
 Each irreducable representation is present the number of times indicated
    AP    (  1)
In the product of the symmetry types APP   AP
 Each irreducable representation is present the number of times indicated
    APP   (  1)
Irreducible representation containing the dipole operator is APP
Number of different dipole operators in this representation is     1
In the product of the symmetry types APP   AP
 Each irreducable representation is present the number of times indicated
    APP   (  1)
Vector of the total symmetry
ie =    1  ij =    1
    1 (  0.10000000E+01,  0.00000000E+00)
Component Dipole Op Sym =  1 goes to Total Sym component   1 phase = 1.0

Dipole operator types by symmetry components (x=1, y=2, z=3)
sym comp =  1
  phase = 1.0  operator type(s) =    3

Formula for dipole operator

Dipole operator sym comp 1  index =    1
  1  Cont comp  1  Orb  5  (xyz) = 3  Coef =   1.4142135620
Symmetry type to write out (SymTyp) =APP
 Compute final expansions 17:12:59.046 2004/05/19 GMT -05:00
 delt cpu =     5.4  tot cpu =     5.4  tot wall =     5.4
Wed May 19 17:12:59 CDT 2004
5.360u 0.040s 0:05.41 99.8%	0+0k 0+0io 0pf+0w

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


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

 Begining timer 17:12:59.087 2004/05/19 GMT -05:00
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for angular grid cutoff information (iuanrd) =   62
 Unit for input of expanded orbitals (iuxorb) =   55
 Unit for output of density (iuden) =   56
Print flag =    0
 Compute density 17:13:00.501 2004/05/19 GMT -05:00
 delt cpu =     1.4  tot cpu =     1.4  tot wall =     1.4
Wed May 19 17:13:00 CDT 2004
1.260u 0.190s 0:01.47 98.6%	0+0k 0+0io 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 17:13:00.539 2004/05/19 GMT -05:00
 vasymp =  0.13000000E+02 facnorm =  0.10000000E+01
 Electronic part 17:13:01.129 2004/05/19 GMT -05:00
 delt cpu =     0.6  tot cpu =     0.6  tot wall =     0.6
 Nuclear part 17:13:01.383 2004/05/19 GMT -05:00
 delt cpu =     0.2  tot cpu =     0.8  tot wall =     0.8
Wed May 19 17:13:01 CDT 2004
2.060u 0.250s 0:02.35 98.2%	0+0k 0+0io 0pf+0w
Wed May 19 17:13:01 CDT 2004
2.070u 0.250s 0:02.36 98.3%	0+0k 0+0io 0pf+0w
17512

**********************************************************************
PhIon - Run the electron scattering code
**********************************************************************

tcsh: rm: No match.
cp: /NetUsers/lucchese/tmp/tst17339/fort.64: No such file or directory

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


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

 Begining timer 17:13:01.770 2004/05/19 GMT -05:00
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.10000000E+02 eV (  0.36749309E+00 AU)
 Compute fege potential 17:13:02.835 2004/05/19 GMT -05:00
 delt cpu =     1.1  tot cpu =     1.1  tot wall =     1.1
Wed May 19 17:13:02 CDT 2004
1.010u 0.120s 0:01.24 91.1%	0+0k 0+0io 0pf+0w
Wed May 19 17:13:02 CDT 2004
1.010u 0.120s 0:01.24 91.1%	0+0k 0+0io 0pf+0w

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

 Begining timer 17:13:02.875 2004/05/19 GMT -05:00
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =    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) =APP
Form of the Green's function to use (iGrnType) =    -1
Unit for dipole operator (iUDipole) =   48
Maximum l for computed scattering solutions (lna) =    7
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) =    48
Number of asymptotic solutions on the right (NAsymR) =    16
Number of asymptotic solutions on the left (NAsymL) =     2
 Number of orthogonality constraints (NOrthUse) =    2

 Maximum l used in usual function (lmaxa) =   20
 Maximum m used in usual function (mmaxa) =    2
 Maxamum l used in expanding static potential (lpotct) =   40
 Maximum l used in exapnding the exchange potential (lmaxab) =   40
 Maximum m used potentials (mmaxab) =    4
 Higest l included in the expansion of the wave function (lnp) =   20
 Higest l included in the K matrix (lna) =    7
 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 17:13:08.718 2004/05/19 GMT -05:00
 delt cpu =     4.0  tot cpu =     4.0  tot wall =     5.8

 Compute solution for E =   10.0000000000 eV
Charge on the molecule (zz) =  1.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
 i =  1  lval =   4  stpote = -0.20232272E-06
 i =  2  lval =   2  stpote = -0.40883768E-16
 i =  3  lval =   2  stpote =  0.53661705E-15
 i =  4  lval =   3  stpote = -0.25845430E+01
Asymptotic region to R =       178.5891  in     11 regions
Iter =   1 c.s. =     15.13177919 (a.u)  rmsk=     0.68765406
Iter =   2 c.s. =      6.43448150 (a.u)  rmsk=     0.53799005
Iter =   3 c.s. =      6.50623780 (a.u)  rmsk=     0.02290155
Iter =   4 c.s. =      6.50623644 (a.u)  rmsk=     0.00003279
Iter =   5 c.s. =      6.50623515 (a.u)  rmsk=     0.00000011
Iter =   6 c.s. =      6.50623516 (a.u)  rmsk=     0.00000000
      Final k matrix
     ROW  1
  (-0.34572652E+00, 0.11516849E+01) ( 0.16681012E-15,-0.17898608E-15)
  ( 0.36174096E-15, 0.20004435E-15) ( 0.13836050E+01,-0.64716193E+00)
  (-0.15826748E-15, 0.21013558E-15) (-0.10735326E-15, 0.29670814E-15)
  (-0.10302192E-16,-0.12962422E-16) ( 0.29289469E-16,-0.32077883E-16)
  ( 0.32347875E-01,-0.22068635E-01) (-0.63415300E-16, 0.96050798E-16)
  (-0.70473398E-16,-0.48182783E-16) ( 0.48293017E-17, 0.38457586E-17)
  (-0.48882398E-17,-0.12580883E-17) ( 0.29599785E-03,-0.14856697E-03)
  ( 0.19508347E-16,-0.59998670E-17) (-0.53885793E-17,-0.49778210E-17)
     ROW  2
  (-0.29930884E+00, 0.99006962E+00) ( 0.32473876E-15,-0.16763078E-15)
  ( 0.36893905E-15, 0.22607304E-15) ( 0.11645792E+01,-0.54642592E+00)
  (-0.13667322E-15, 0.17836453E-15) (-0.10562895E-15, 0.24987796E-15)
  ( 0.26654853E-17,-0.87810926E-17) ( 0.34162606E-16,-0.25810095E-16)
  ( 0.24929060E-01,-0.18552537E-01) (-0.37281039E-16, 0.81436059E-16)
  (-0.58867019E-16,-0.40754646E-16) ( 0.39944802E-17, 0.32996033E-17)
  (-0.44434847E-17,-0.11029786E-17) ( 0.19910342E-03,-0.11522031E-03)
  ( 0.18988083E-16,-0.53372355E-17) (-0.46539796E-17,-0.41539685E-17)
Iter =   6 c.s. =      6.50623516 (a.u)  rmsk=     0.00000000
 End of this energy 17:14:51.676 2004/05/19 GMT -05:00
 delt cpu =   101.4  tot cpu =   105.4  tot wall =   108.8

**********************************************************************
Copying results to /NetUsers/lucchese/tmp/tst17339/phi.idy
**********************************************************************

Wed May 19 17:14:51 CDT 2004
63.360u 43.590s 1:50.49 96.7%	0+0k 0+31io 0pf+0w

**********************************************************************
GetCro - Compute cross section from scatstab output (fort.60)
**********************************************************************


----------------------------------------------------------------------
nlinear - Compute photoionization cross section
----------------------------------------------------------------------

 Begining timer 17:14:51.956 2004/05/19 GMT -05:00
Maximum l to use from k matrices (lmaxa) =    7
Print flag (iprnfg) =    0
Read blms from unit (iuins) =   40
Read k matrices from unit (iukmat) =   60
 Point group from iuins is Cs
 From iuins nthd =    2  nphid =    1  nabop =    1
Orientation x  symmetry type AP    1  index in full list  1
Orientation y  symmetry type AP    1  index in full list  1
Orientation z  symmetry type APP   1  index in full list  2
Found     1 energies with     1 components
   10.00000
Kinetic Energy (a.u.)    0.85731335E+00
Photoelectron Energy in eV    0.10000000E+02
Photoelectron Energy a.u.    0.36749309E+00
Photon Energy (eV)    0.25581000E+02

List of symmetries found
Contribution     1  Continuum sym APP    Total State sym APP    Dipole sym z

     Sigma LENGTH   at all energies
      Eng
    25.5810  0.60843750E+01

     Sigma MIXED    at all energies
      Eng
    25.5810  0.54951047E+01

     Sigma VELOCITY at all energies
      Eng
    25.5810  0.49634553E+01

     Beta LENGTH   at all energies
      Eng
    25.5810  0.48384509E+00

     Beta MIXED    at all energies
      Eng
    25.5810  0.48673260E+00

     Beta VELOCITY at all energies
      Eng
    25.5810  0.48964536E+00

          COMPOSITE CROSS SECTIONS AT ALL ENERGIES
         Energy  SIGMA LEN  SIGMA MIX  SIGMA VEL   BETA LEN   BETA MIX   BETA VEL
EPhi     25.5810     6.0844     5.4951     4.9635     0.4838     0.4867     0.4896
 Calculation Done 17:14:51.964 2004/05/19 GMT -05:00
 delt cpu =     0.0  tot cpu =     0.0  tot wall =     0.0
Wed May 19 17:14:51 CDT 2004
0.030u 0.010s 0:00.03 133.3%	0+0k 0+2io 0pf+0w

**********************************************************************
GetCro - Compute cross section from files phi.idy
**********************************************************************


----------------------------------------------------------------------
nlinear - Compute photoionization cross section
----------------------------------------------------------------------

 Begining timer 17:14:52.004 2004/05/19 GMT -05:00
Maximum l to use from k matrices (lmaxa) =    7
Print flag (iprnfg) =    0
Read blms from unit (iuins) =   40
Read k matrices from unit (iukmat) =   60
 Point group from iuins is Cs
 From iuins nthd =    2  nphid =    1  nabop =    1
Orientation x  symmetry type AP    1  index in full list  1
Orientation y  symmetry type AP    1  index in full list  1
Orientation z  symmetry type APP   1  index in full list  2
Found     1 energies with     3 components
   10.00000
Kinetic Energy (a.u.)    0.85731335E+00
Photoelectron Energy in eV    0.10000000E+02
Photoelectron Energy a.u.    0.36749309E+00
Photon Energy (eV)    0.25581000E+02

List of symmetries found
Contribution     1  Continuum sym AP     Total State sym AP     Dipole sym x
Contribution     2  Continuum sym AP     Total State sym AP     Dipole sym y
Contribution     3  Continuum sym APP    Total State sym APP    Dipole sym z

     Sigma LENGTH   at all energies
      Eng
    25.5810  0.93685801E+01

     Sigma MIXED    at all energies
      Eng
    25.5810  0.84590373E+01

     Sigma VELOCITY at all energies
      Eng
    25.5810  0.76390996E+01

     Beta LENGTH   at all energies
      Eng
    25.5810  0.10986216E+01

     Beta MIXED    at all energies
      Eng
    25.5810  0.11077673E+01

     Beta VELOCITY at all energies
      Eng
    25.5810  0.11169117E+01

          COMPOSITE CROSS SECTIONS AT ALL ENERGIES
         Energy  SIGMA LEN  SIGMA MIX  SIGMA VEL   BETA LEN   BETA MIX   BETA VEL
EPhi     25.5810     9.3686     8.4590     7.6391     1.0986     1.1078     1.1169
 Calculation Done 17:14:52.013 2004/05/19 GMT -05:00
 delt cpu =     0.0  tot cpu =     0.0  tot wall =     0.0
Wed May 19 17:14:52 CDT 2004
0.020u 0.020s 0:00.05 80.0%	0+0k 0+0io 0pf+0w

**********************************************************************
AddDataRec - add one line of data to the data file
**********************************************************************


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

PolSel 1
Wed May 19 17:14:52 CDT 2004
0.020u 0.010s 0:00.03 100.0%	0+0k 0+0io 0pf+0w
rm: fort.60: No such file or directory

**********************************************************************
GetCro - Compute cross section from files phi.idy
**********************************************************************


----------------------------------------------------------------------
nlinear - Compute photoionization cross section
----------------------------------------------------------------------

 Begining timer 17:14:52.090 2004/05/19 GMT -05:00
Maximum l to use from k matrices (lmaxa) =    7
Print flag (iprnfg) =    0
Read blms from unit (iuins) =   40
Read k matrices from unit (iukmat) =   60
Only use terms from the dipole operator x (PolSel =  1)
 Point group from iuins is Cs
 From iuins nthd =    2  nphid =    1  nabop =    1
Orientation x  symmetry type AP    1  index in full list  1
Orientation y  symmetry type AP    1  index in full list  1
Orientation z  symmetry type APP   1  index in full list  2
Found     1 energies with     3 components
   10.00000
Kinetic Energy (a.u.)    0.85731335E+00
Photoelectron Energy in eV    0.10000000E+02
Photoelectron Energy a.u.    0.36749309E+00
Photon Energy (eV)    0.25581000E+02

List of symmetries found
Contribution     1  Continuum sym AP     Total State sym AP     Dipole sym x
Contribution     2  Continuum sym AP     Total State sym AP     Dipole sym y
Contribution     3  Continuum sym APP    Total State sym APP    Dipole sym z

     Sigma LENGTH   at all energies
      Eng
    25.5810  0.16421025E+01

     Sigma MIXED    at all energies
      Eng
    25.5810  0.14819663E+01

     Sigma VELOCITY at all energies
      Eng
    25.5810  0.13378221E+01

     Beta LENGTH   at all energies
      Eng
    25.5810  0.74987138E+00

     Beta MIXED    at all energies
      Eng
    25.5810  0.75645577E+00

     Beta VELOCITY at all energies
      Eng
    25.5810  0.76291943E+00

          COMPOSITE CROSS SECTIONS AT ALL ENERGIES
         Energy  SIGMA LEN  SIGMA MIX  SIGMA VEL   BETA LEN   BETA MIX   BETA VEL
EPhi     25.5810     1.6421     1.4820     1.3378     0.7499     0.7565     0.7629
 Calculation Done 17:14:52.099 2004/05/19 GMT -05:00
 delt cpu =     0.0  tot cpu =     0.0  tot wall =     0.0
Wed May 19 17:14:52 CDT 2004
0.020u 0.020s 0:00.04 100.0%	0+0k 0+0io 0pf+0w

**********************************************************************
AddDataRec - add one line of data to the data file
**********************************************************************


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

PolSel 2
Wed May 19 17:14:52 CDT 2004
0.010u 0.030s 0:00.03 133.3%	0+0k 0+0io 0pf+0w
rm: fort.60: No such file or directory

**********************************************************************
GetCro - Compute cross section from files phi.idy
**********************************************************************


----------------------------------------------------------------------
nlinear - Compute photoionization cross section
----------------------------------------------------------------------

 Begining timer 17:14:52.176 2004/05/19 GMT -05:00
Maximum l to use from k matrices (lmaxa) =    7
Print flag (iprnfg) =    0
Read blms from unit (iuins) =   40
Read k matrices from unit (iukmat) =   60
Only use terms from the dipole operator y (PolSel =  2)
 Point group from iuins is Cs
 From iuins nthd =    2  nphid =    1  nabop =    1
Orientation x  symmetry type AP    1  index in full list  1
Orientation y  symmetry type AP    1  index in full list  1
Orientation z  symmetry type APP   1  index in full list  2
Found     1 energies with     3 components
   10.00000
Kinetic Energy (a.u.)    0.85731335E+00
Photoelectron Energy in eV    0.10000000E+02
Photoelectron Energy a.u.    0.36749309E+00
Photon Energy (eV)    0.25581000E+02

List of symmetries found
Contribution     1  Continuum sym AP     Total State sym AP     Dipole sym x
Contribution     2  Continuum sym AP     Total State sym AP     Dipole sym y
Contribution     3  Continuum sym APP    Total State sym APP    Dipole sym z

     Sigma LENGTH   at all energies
      Eng
    25.5810  0.16421025E+01

     Sigma MIXED    at all energies
      Eng
    25.5810  0.14819663E+01

     Sigma VELOCITY at all energies
      Eng
    25.5810  0.13378221E+01

     Beta LENGTH   at all energies
      Eng
    25.5810  0.74987138E+00

     Beta MIXED    at all energies
      Eng
    25.5810  0.75645577E+00

     Beta VELOCITY at all energies
      Eng
    25.5810  0.76291943E+00

          COMPOSITE CROSS SECTIONS AT ALL ENERGIES
         Energy  SIGMA LEN  SIGMA MIX  SIGMA VEL   BETA LEN   BETA MIX   BETA VEL
EPhi     25.5810     1.6421     1.4820     1.3378     0.7499     0.7565     0.7629
 Calculation Done 17:14:52.185 2004/05/19 GMT -05:00
 delt cpu =     0.0  tot cpu =     0.0  tot wall =     0.0
Wed May 19 17:14:52 CDT 2004
0.010u 0.040s 0:00.04 125.0%	0+0k 0+0io 0pf+0w

**********************************************************************
AddDataRec - add one line of data to the data file
**********************************************************************


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

PolSel 3
Wed May 19 17:14:52 CDT 2004
0.010u 0.020s 0:00.03 100.0%	0+0k 0+0io 0pf+0w
rm: fort.60: No such file or directory

**********************************************************************
GetCro - Compute cross section from files phi.idy
**********************************************************************


----------------------------------------------------------------------
nlinear - Compute photoionization cross section
----------------------------------------------------------------------

 Begining timer 17:14:52.262 2004/05/19 GMT -05:00
Maximum l to use from k matrices (lmaxa) =    7
Print flag (iprnfg) =    0
Read blms from unit (iuins) =   40
Read k matrices from unit (iukmat) =   60
Only use terms from the dipole operator z (PolSel =  3)
 Point group from iuins is Cs
 From iuins nthd =    2  nphid =    1  nabop =    1
Orientation x  symmetry type AP    1  index in full list  1
Orientation y  symmetry type AP    1  index in full list  1
Orientation z  symmetry type APP   1  index in full list  2
Found     1 energies with     3 components
   10.00000
Kinetic Energy (a.u.)    0.85731335E+00
Photoelectron Energy in eV    0.10000000E+02
Photoelectron Energy a.u.    0.36749309E+00
Photon Energy (eV)    0.25581000E+02

List of symmetries found
Contribution     1  Continuum sym AP     Total State sym AP     Dipole sym x
Contribution     2  Continuum sym AP     Total State sym AP     Dipole sym y
Contribution     3  Continuum sym APP    Total State sym APP    Dipole sym z

     Sigma LENGTH   at all energies
      Eng
    25.5810  0.60843750E+01

     Sigma MIXED    at all energies
      Eng
    25.5810  0.54951047E+01

     Sigma VELOCITY at all energies
      Eng
    25.5810  0.49634553E+01

     Beta LENGTH   at all energies
      Eng
    25.5810  0.48384509E+00

     Beta MIXED    at all energies
      Eng
    25.5810  0.48673260E+00

     Beta VELOCITY at all energies
      Eng
    25.5810  0.48964536E+00

          COMPOSITE CROSS SECTIONS AT ALL ENERGIES
         Energy  SIGMA LEN  SIGMA MIX  SIGMA VEL   BETA LEN   BETA MIX   BETA VEL
EPhi     25.5810     6.0844     5.4951     4.9635     0.4838     0.4867     0.4896
 Calculation Done 17:14:52.271 2004/05/19 GMT -05:00
 delt cpu =     0.0  tot cpu =     0.0  tot wall =     0.0
Wed May 19 17:14:52 CDT 2004
0.020u 0.020s 0:00.04 100.0%	0+0k 0+0io 0pf+0w
Wed May 19 17:14:52 CDT 2004
167.430u 100.820s 4:37.92 96.5%	0+0k 0+98io 0pf+0w