test18 - CH4, G90 output, T2^-1 photoionization
Wed Oct  2 23:11:31 CDT 2002
0.078u 0.092s 0:01.15 13.9% 0+0k 7+0io 0pf+0w

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

Work directory (wrkdir) = tst107665
Temporary directory /scratch2/lucchese
Execution on  lucch3
Machine type is  SGIQ
Use  1  processors
Program Version =  s
Location of executable files =  /scratch/lucchese/polyangd/vers
psx defined as:
psx	ps -e
Moving to /scratch2/lucchese/tst107665

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


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

 PtGrp  'Td'       # 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   8.5        # 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 4 0.1 5.8 15.8 25.8    # list of scattering energies
 FegeEng 0.477398  # Energy correction used in the fege potential
 InitSym 'A1'      # Initial state symmetry
 InitSpinDeg 1     # Initial state spin degeneracy
 OrbOccInit 2 2 6  # Orbital occupation of initial state
 LMaxK    5        # 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
 OrbOcc  2 2 5     # occupation of the orbital groups of target
 SpinDeg 1         # Spin degeneracy of the total scattering state (=1 singlet)
 TargSym 'T2'      # Symmetry of the target state
 TargSpinDeg 2     # Target spin degeneracy
 IPot 14.2         # ionization potentail

**********************************************************************
Convert - Convert file /scratch2/people/lucchese/polyangd/tests/test18.g90
          using the g90 conversion program
**********************************************************************


----------------------------------------------------------------------
g90cnv - G90 conversion program
----------------------------------------------------------------------

 Begining timer 23:11:38.313 2002/10/02 GMT -05:00
 Unit which contains output from g90 (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 23:11:38.435 2002/10/02 GMT -05:00
 delt cpu =     0.0  tot cpu =     0.0  tot wall =     0.1
Wed Oct  2 23:11:38 CDT 2002
0.110u 0.156s 0:00.87 29.8% 0+0k 11+3io 4pf+0w

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


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

 Begining timer 23:11:39.784 2002/10/02 GMT -05:00
 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) =    1
 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
 A         1         1        241       1  1  1
 B1        1         2        240       1 -1 -1
 B2        1         3        240      -1  1 -1
 B3        1         4        240      -1 -1  1
 Generate blms 23:11:39.928 2002/10/02 GMT -05:00
 delt cpu =     0.0  tot cpu =     0.0  tot wall =     0.1

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

 Begining timer 23:11:40.145 2002/10/02 GMT -05:00
 lmax =   15
 iuout (unit to put out final bs formatted) =   40
 iumatrep (unit for output of matrix representation of the group   43
 iprnfg =    0
 calculation type (calctp) = compute
 representation form (rtype) = real
 Number of redundant theta regions (1 or 2) (nthd) =    1
 Number of redundant phi regions (1, 2, or 4) (nphid) =    4
 The representation is expected to be real
 Symmetry Information
 Number of symmetry operations =    24
 symmetry operations
   1   0.000000E+00   0.000000E+00   0.100000E+01   0.000000E+00   0.000000E+00
   2   0.100000E+01   0.100000E+01   0.100000E+01   0.120000E+03   0.200000E+01
   3  -0.100000E+01  -0.100000E+01   0.100000E+01   0.120000E+03   0.200000E+01
   4   0.100000E+01  -0.100000E+01  -0.100000E+01   0.120000E+03   0.200000E+01
   5  -0.100000E+01   0.100000E+01  -0.100000E+01   0.120000E+03   0.200000E+01
   6   0.100000E+01   0.100000E+01   0.100000E+01  -0.120000E+03   0.200000E+01
   7  -0.100000E+01  -0.100000E+01   0.100000E+01  -0.120000E+03   0.200000E+01
   8   0.100000E+01  -0.100000E+01  -0.100000E+01  -0.120000E+03   0.200000E+01
   9  -0.100000E+01   0.100000E+01  -0.100000E+01  -0.120000E+03   0.200000E+01
  10   0.000000E+00   0.000000E+00   0.100000E+01   0.180000E+03   0.200000E+01
  11   0.000000E+00   0.100000E+01   0.000000E+00   0.180000E+03   0.200000E+01
  12   0.100000E+01   0.000000E+00   0.000000E+00   0.180000E+03   0.200000E+01
  13  -0.707107E+00   0.707107E+00   0.000000E+00   0.000000E+00   0.100000E+01
  14   0.707107E+00   0.000000E+00  -0.707107E+00   0.000000E+00   0.100000E+01
  15   0.000000E+00  -0.707107E+00   0.707107E+00   0.000000E+00   0.100000E+01
  16   0.000000E+00   0.707107E+00   0.707107E+00   0.000000E+00   0.100000E+01
  17  -0.707107E+00   0.000000E+00  -0.707107E+00   0.000000E+00   0.100000E+01
  18   0.707107E+00   0.707107E+00   0.000000E+00   0.000000E+00   0.100000E+01
  19   0.000000E+00   0.000000E+00   0.100000E+01   0.900000E+02   0.300000E+01
  20   0.100000E+01   0.000000E+00   0.000000E+00   0.900000E+02   0.300000E+01
  21   0.000000E+00   0.100000E+01   0.000000E+00   0.900000E+02   0.300000E+01
  22   0.000000E+00   0.000000E+00   0.100000E+01  -0.900000E+02   0.300000E+01
  23   0.100000E+01   0.000000E+00   0.000000E+00  -0.900000E+02   0.300000E+01
  24   0.000000E+00   0.100000E+01   0.000000E+00  -0.900000E+02   0.300000E+01
 The dimension of each irreducable representation is
    A1    (  1)    A2    (  1)    E     (  2)    T1    (  3)    T2    (  3)
 Number of symmetry operations in the abelian subgroup (excluding E) =    3
 The operations are -
    10    11    12
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 A1        1         1         15       1  1  1
 A2        1         2          7       1  1  1
 E         1         3         21       1  1  1
 E         2         4         21       1  1  1
 T1        1         5         28      -1 -1  1
 T1        2         6         28      -1  1 -1
 T1        3         7         28       1 -1 -1
 T2        1         8         36      -1 -1  1
 T2        2         9         36      -1  1 -1
 T2        3        10         36       1 -1 -1
 Generate blms 23:12:05.466 2002/10/02 GMT -05:00
 delt cpu =    10.3  tot cpu =    10.3  tot wall =    25.3
Wed Oct  2 23:12:05 CDT 2002
10.582u 0.438s 0:26.98 40.8% 0+0k 62+5io 32pf+0w

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

Wed Oct  2 23:12:06 CDT 2002
0.104u 0.104s 0:00.56 35.7% 0+0k 7+0io 3pf+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) =     8.50000
Factors to determine step sizes in the various regions:
In regions controlled by Gaussians (HFacGauss) =   30.0
In regions controlled by the wave length (HFacWave) =  120.0
Maximum asymptotic kinetic energy (EMAx) =  50.00000 eV

    1  Center at =     0.00000  Alpha Max = 0.30475E+04
    2  Center at =     2.04723  Alpha Max = 0.18731E+02

Generated Grid

  irg  nin  ntot      step          R end
    1   32    32    0.19094E-03     0.00611
    2    8    40    0.20367E-03     0.00774
    3    8    48    0.25799E-03     0.00980
    4    8    56    0.32678E-03     0.01242
    5    8    64    0.41392E-03     0.01573
    6    8    72    0.52430E-03     0.01992
    7    8    80    0.66412E-03     0.02524
    8    8    88    0.84122E-03     0.03197
    9    8    96    0.10655E-02     0.04049
   10    8   104    0.13497E-02     0.05129
   11    8   112    0.17096E-02     0.06496
   12    8   120    0.21655E-02     0.08229
   13    8   128    0.27430E-02     0.10423
   14    8   136    0.34744E-02     0.13203
   15    8   144    0.44009E-02     0.16724
   16    8   152    0.55745E-02     0.21183
   17    8   160    0.70610E-02     0.26832
   18    8   168    0.89440E-02     0.33987
   19   64   232    0.10990E-01     1.04322
   20   56   288    0.10990E-01     1.65864
   21    8   296    0.10168E-01     1.73999
   22    8   304    0.80388E-02     1.80430
   23    8   312    0.63561E-02     1.85515
   24    8   320    0.50257E-02     1.89535
   25    8   328    0.39737E-02     1.92714
   26    8   336    0.31420E-02     1.95228
   27    8   344    0.24843E-02     1.97215
   28   24   368    0.24355E-02     2.03060
   29    8   376    0.20778E-02     2.04723
   30   32   408    0.24355E-02     2.12516
   31    8   416    0.25979E-02     2.14595
   32    8   424    0.32907E-02     2.17227
   33    8   432    0.41682E-02     2.20562
   34    8   440    0.52797E-02     2.24786
   35    8   448    0.66877E-02     2.30136
   36    8   456    0.84710E-02     2.36913
   37    8   464    0.10730E-01     2.45497
   38    8   472    0.13591E-01     2.56370
   39   64   536    0.13657E-01     3.43772
   40   64   600    0.13657E-01     4.31175
   41   64   664    0.13657E-01     5.18577
   42   64   728    0.13657E-01     6.05980
   43   64   792    0.13657E-01     6.93382
   44   64   856    0.13657E-01     7.80785
   45   48   904    0.13657E-01     8.46337
   46    8   912    0.45790E-02     8.50000

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

 Begining timer 23:12:06.762 2002/10/02 GMT -05:00
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 =     14
Number of regions of the same l expansion (NAngReg) =   11
 Point group from iuins is TD
 From iuins nthd =    1  nphid =    4  nabop =    3

 Number of radial functions in full symmetry
   1 Symmetry type A1    1  Number of radial functions =     15
   2 Symmetry type A2    1  Number of radial functions =      7
   3 Symmetry type E     1  Number of radial functions =     21
   4 Symmetry type E     2  Number of radial functions =     21
   5 Symmetry type T1    1  Number of radial functions =     28
   6 Symmetry type T1    2  Number of radial functions =     28
   7 Symmetry type T1    3  Number of radial functions =     28
   8 Symmetry type T2    1  Number of radial functions =     36
   9 Symmetry type T2    2  Number of radial functions =     36
  10 Symmetry type T2    3  Number of radial functions =     36

 Number of radial functions in abelian subgroup
   1 Symmetry type A     1  Number of radial functions =    241
   2 Symmetry type B1    1  Number of radial functions =    240
   3 Symmetry type B2    1  Number of radial functions =    240
   4 Symmetry type B3    1  Number of radial functions =    240

 For analytic integrations ntheta =     32  nphi =     16
 For numerical integrations ntheti =     64 nphii =     31

 Maximum parameters needed
 Parameter         Value  Value Needed
     maxlm           120            36
    maxlma           680           241
    maxlmh           400            64
    maxthe            58            32
    maxphi           110            16
    maxthi           112            64
    maxpii           220            31
    maxfun          2602           256
    maxfub         10202           961
 Define angular grid 23:12:16.045 2002/10/02 GMT -05:00
 delt cpu =     4.9  tot cpu =     4.9  tot wall =     9.3
5.068u 0.614s 0:10.44 54.3% 0+0k 23+8io 12pf+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 23:12:16.653 2002/10/02 GMT -05:00

 R of maximum density
     1  A1    1 at max irg =   18  r =   0.16724
     2  A1    1 at max irg =   33  r =   1.39489
     3  T2    1 at max irg =   46  r =   2.03060
     4  T2    2 at max irg =   46  r =   2.03060
     5  T2    3 at max irg =   46  r =   2.03060

Rotation coefficients for orbital     1  grp =    1 A1    1
     1  1.0000000000

Rotation coefficients for orbital     2  grp =    2 A1    1
     2  1.0000000000

Rotation coefficients for orbital     3  grp =    3 T2    1
     3  0.9032349722    4 -0.3449378487    5  0.2553124860

Rotation coefficients for orbital     4  grp =    3 T2    2
     3  0.0539646755    4  0.6815021497    5  0.7298237004

Rotation coefficients for orbital     5  grp =    3 T2    3
     3  0.4257398252    4  0.6454244343    5 -0.6341710344
Number of orbital groups and degeneracis are         3
  1  1  3
Number of orbital groups and number of electrons when fully occupied
         3
  2  2  6
 Compute final expansions 23:12:26.657 2002/10/02 GMT -05:00
 delt cpu =     3.9  tot cpu =     3.9  tot wall =    10.0
Wed Oct  2 23:12:26 CDT 2002
8.993u 0.906s 0:21.28 46.4% 0+0k 51+11io 31pf+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 23:12:27.215 2002/10/02 GMT -05:00
 Number of r points in each I/O block (nrpibk) =  113
 Number of blocks in each function (nblks) =   10
 Number of r points in each in memory block (nrpibko) =  565
 Direct access record sizxe (real words) (nsize) = 4068
 Total scratch file size in bytes =         976320

 Normalization integral
 Sum(    1) =   0.9999936555
 Sum(    2) =   0.0000008288
 Sum(    3) =   0.0000000363
 Sum(    4) =   0.0000000011
 Sum(    5) =   0.0000000004
 Sum(    6) =   0.0000000000
 Sum(    7) =   0.0000000001
 Sum(    8) =   0.0000000001
 Sum(    9) =   0.0000000000
 Sum(   10) =   0.0000000000
 Sum(   11) =   0.0000000000
 Sum(   12) =   0.0000000000
 Sum(   13) =   0.0000000000
 Sum(   14) =   0.0000000000
 Sum(   15) =   0.0000000000
 Total      =   0.9999945223
 Orbital     1 of  A1    1 symmetry
     Normalization coefficient =   1.00000274

 Normalization integral
 Sum(    1) =   0.9666628804
 Sum(    2) =   0.0256493029
 Sum(    3) =   0.0052694613
 Sum(    4) =   0.0014381250
 Sum(    5) =   0.0006436126
 Sum(    6) =   0.0000402297
 Sum(    7) =   0.0001297217
 Sum(    8) =   0.0001133110
 Sum(    9) =   0.0000185406
 Sum(   10) =   0.0000143940
 Sum(   11) =   0.0000004152
 Sum(   12) =   0.0000213078
 Sum(   13) =   0.0000069674
 Sum(   14) =   0.0000021130
 Sum(   15) =   0.0000004684
 Total      =   1.0000108510
 Orbital     2 of  A1    1 symmetry
     Normalization coefficient =   0.99999457

 Normalization integral
 Sum(    1) =   0.8941259258
 Sum(    2) =   0.0759094459
 Sum(    3) =   0.0135596543
 Sum(    4) =   0.0088757115
 Sum(    5) =   0.0046445040
 Sum(    6) =   0.0001326881
 Sum(    7) =   0.0002409940
 Sum(    8) =   0.0009859202
 Sum(    9) =   0.0003024463
 Sum(   10) =   0.0002945785
 Sum(   11) =   0.0004354028
 Sum(   12) =   0.0000355216
 Sum(   13) =   0.0000699190
 Sum(   14) =   0.0001151601
 Sum(   15) =   0.0000113038
 Sum(   16) =   0.0000027277
 Sum(   17) =   0.0000153253
 Sum(   18) =   0.0000678306
 Sum(   19) =   0.0000610937
 Sum(   20) =   0.0000031777
 Sum(   21) =   0.0000087509
 Sum(   22) =   0.0000185281
 Sum(   23) =   0.0000196349
 Sum(   24) =   0.0000012619
 Sum(   25) =   0.0000017638
 Sum(   26) =   0.0000003374
 Sum(   27) =   0.0000105293
 Sum(   28) =   0.0000039411
 Sum(   29) =   0.0000000552
 Sum(   30) =   0.0000098546
 Sum(   31) =   0.0000001603
 Sum(   32) =   0.0000040511
 Sum(   33) =   0.0000058385
 Sum(   34) =   0.0000046842
 Sum(   35) =   0.0000002376
 Sum(   36) =   0.0000000267
 Total      =   0.9999789866
 Orbital     3 of  T2    1 symmetry
     Normalization coefficient =   1.00001051
 Compute final expansions 23:13:05.413 2002/10/02 GMT -05:00
 delt cpu =    13.9  tot cpu =    13.9  tot wall =    38.2
Wed Oct  2 23:13:05 CDT 2002
22.900u 2.176s 1:00.08 41.7% 0+0k 64+17io 56pf+0w
Wed Oct  2 23:13:05 CDT 2002
34.061u 3.959s 1:35.20 39.9% 0+0k 236+78io 147pf+0w
rm: No match.

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


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

 ScatSym     'T2'  # Scattering symmetry of total final state
 ScatContSym 'T1'  # 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 =    3
Set    1  has degeneracy     1
Orbital     1  is num     1  type =   1  name - A1    1
Set    2  has degeneracy     1
Orbital     1  is num     2  type =   1  name - A1    1
Set    3  has degeneracy     3
Orbital     1  is num     3  type =   8  name - T2    1
Orbital     2  is num     4  type =   9  name - T2    2
Orbital     3  is num     5  type =  10  name - T2    3
Orbital occupations by degenerate group
    1  A1       occ = 2
    2  A1       occ = 2
    3  T2       occ = 5
The dimension of each irreducable representation is
    A1    (  1)    A2    (  1)    E     (  2)    T1    (  3)    T2    (  3)
Symmetry of the continuum orbital is T1
Symmetry of the total state is T2
Spin degeneracy of the total state is =    1
Symmetry of the target state is T2
Spin degeneracy of the target state is =    2
Symmetry of the initial state is A1
Spin degeneracy of the initial state is =    1
Orbital occupations of initial state by degenerate group
    1  A1       occ = 2
    2  A1       occ = 2
    3  T2       occ = 6
 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 =  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
Orb =    5  sym =  5  comp =  1  grp =    3  spin = 1  pup =    0  pdwn =    8
Orb =    6  sym =  5  comp =  2  grp =    3  spin = 1  pup =    0  pdwn =    9
Orb =    7  sym =  5  comp =  3  grp =    3  spin = 1  pup =    0  pdwn =   10
Orb =    8  sym =  5  comp =  1  grp =    3  spin =-1  pup =    5  pdwn =    0
Orb =    9  sym =  5  comp =  2  grp =    3  spin =-1  pup =    6  pdwn =    0
Orb =   10  sym =  5  comp =  3  grp =    3  spin =-1  pup =    7  pdwn =    0
Orb =   11  sym =  4  comp =  1  grp =    4  spin = 1  pup =    0  pdwn =   14
Orb =   12  sym =  4  comp =  2  grp =    4  spin = 1  pup =    0  pdwn =   15
Orb =   13  sym =  4  comp =  3  grp =    4  spin = 1  pup =    0  pdwn =   16
Orb =   14  sym =  4  comp =  1  grp =    4  spin =-1  pup =   11  pdwn =    0
Orb =   15  sym =  4  comp =  2  grp =    4  spin =-1  pup =   12  pdwn =    0
Orb =   16  sym =  4  comp =  3  grp =    4  spin =-1  pup =   13  pdwn =    0
Open shell symmetry types
    1  T2     iele =    5
    2  T1     iele =    1
Use only configuration of type T2
 Orb Info
Orb =    1  sym =  5  comp =  1  grp =    1  spin = 1  pup =    0  pdwn =    4
Orb =    2  sym =  5  comp =  2  grp =    1  spin = 1  pup =    0  pdwn =    5
Orb =    3  sym =  5  comp =  3  grp =    1  spin = 1  pup =    0  pdwn =    6
Orb =    4  sym =  5  comp =  1  grp =    1  spin =-1  pup =    1  pdwn =    0
Orb =    5  sym =  5  comp =  2  grp =    1  spin =-1  pup =    2  pdwn =    0
Orb =    6  sym =  5  comp =  3  grp =    1  spin =-1  pup =    3  pdwn =    0
Orb =    7  sym =  4  comp =  1  grp =    2  spin = 1  pup =    0  pdwn =   10
Orb =    8  sym =  4  comp =  2  grp =    2  spin = 1  pup =    0  pdwn =   11
Orb =    9  sym =  4  comp =  3  grp =    2  spin = 1  pup =    0  pdwn =   12
Orb =   10  sym =  4  comp =  1  grp =    2  spin =-1  pup =    7  pdwn =    0
Orb =   11  sym =  4  comp =  2  grp =    2  spin =-1  pup =    8  pdwn =    0
Orb =   12  sym =  4  comp =  3  grp =    2  spin =-1  pup =    9  pdwn =    0
MS2 =    0  SDGN =    1
NumAlpha =    3
List of determinants found
    1:   1.00000   0.00000    1    2    3    4    5   10
    2:   1.00000   0.00000    1    2    3    4    5   11
    3:   1.00000   0.00000    1    2    3    4    5   12
    4:   1.00000   0.00000    1    2    3    4    6   10
    5:   1.00000   0.00000    1    2    3    4    6   11
    6:   1.00000   0.00000    1    2    3    4    6   12
    7:   1.00000   0.00000    1    2    3    5    6   10
    8:   1.00000   0.00000    1    2    3    5    6   11
    9:   1.00000   0.00000    1    2    3    5    6   12
   10:   1.00000   0.00000    1    2    4    5    6    7
   11:   1.00000   0.00000    1    2    4    5    6    8
   12:   1.00000   0.00000    1    2    4    5    6    9
   13:   1.00000   0.00000    1    3    4    5    6    7
   14:   1.00000   0.00000    1    3    4    5    6    8
   15:   1.00000   0.00000    1    3    4    5    6    9
   16:   1.00000   0.00000    2    3    4    5    6    7
   17:   1.00000   0.00000    2    3    4    5    6    8
   18:   1.00000   0.00000    2    3    4    5    6    9
Spin adapted configurations
Configuration    1
    1:   0.70711   0.00000    1    2    3    4    5   10
    2:  -0.70711   0.00000    1    2    4    5    6    7
Configuration    2
    1:   0.70711   0.00000    1    2    3    4    5   11
    2:  -0.70711   0.00000    1    2    4    5    6    8
Configuration    3
    1:   0.70711   0.00000    1    2    3    4    5   12
    2:  -0.70711   0.00000    1    2    4    5    6    9
Configuration    4
    1:   0.70711   0.00000    1    2    3    4    6   10
    2:  -0.70711   0.00000    1    3    4    5    6    7
Configuration    5
    1:   0.70711   0.00000    1    2    3    4    6   11
    2:  -0.70711   0.00000    1    3    4    5    6    8
Configuration    6
    1:   0.70711   0.00000    1    2    3    4    6   12
    2:  -0.70711   0.00000    1    3    4    5    6    9
Configuration    7
    1:   0.70711   0.00000    1    2    3    5    6   10
    2:  -0.70711   0.00000    2    3    4    5    6    7
Configuration    8
    1:   0.70711   0.00000    1    2    3    5    6   11
    2:  -0.70711   0.00000    2    3    4    5    6    8
Configuration    9
    1:   0.70711   0.00000    1    2    3    5    6   12
    2:  -0.70711   0.00000    2    3    4    5    6    9
 Each irreducable representation is present the number of times indicated
    A2    (  1)
    E     (  1)
    T1    (  1)
    T2    (  1)

 representation T2     component     1  fun    1
Symmeterized Function
    1:   0.50000   0.00000    1    2    3    4    5   11
    2:   0.50000   0.00000    1    2    3    4    6   12
    3:  -0.50000   0.00000    1    2    4    5    6    8
    4:  -0.50000   0.00000    1    3    4    5    6    9

 representation T2     component     2  fun    1
Symmeterized Function
    1:   0.50000   0.00000    1    2    3    4    5   10
    2:   0.50000   0.00000    1    2    3    5    6   12
    3:  -0.50000   0.00000    1    2    4    5    6    7
    4:  -0.50000   0.00000    2    3    4    5    6    9

 representation T2     component     3  fun    1
Symmeterized Function
    1:   0.50000   0.00000    1    2    3    4    6   10
    2:  -0.50000   0.00000    1    2    3    5    6   11
    3:  -0.50000   0.00000    1    3    4    5    6    7
    4:   0.50000   0.00000    2    3    4    5    6    8
Open shell symmetry types
    1  T2     iele =    5
Use only configuration of type T2
 Orb Info
Orb =    1  sym =  5  comp =  1  grp =    1  spin = 1  pup =    0  pdwn =    4
Orb =    2  sym =  5  comp =  2  grp =    1  spin = 1  pup =    0  pdwn =    5
Orb =    3  sym =  5  comp =  3  grp =    1  spin = 1  pup =    0  pdwn =    6
Orb =    4  sym =  5  comp =  1  grp =    1  spin =-1  pup =    1  pdwn =    0
Orb =    5  sym =  5  comp =  2  grp =    1  spin =-1  pup =    2  pdwn =    0
Orb =    6  sym =  5  comp =  3  grp =    1  spin =-1  pup =    3  pdwn =    0
MS2 =    1  SDGN =    2
NumAlpha =    3
List of determinants found
    1:   1.00000   0.00000    1    2    3    4    5
    2:   1.00000   0.00000    1    2    3    4    6
    3:   1.00000   0.00000    1    2    3    5    6
Spin adapted configurations
Configuration    1
    1:   1.00000   0.00000    1    2    3    4    5
Configuration    2
    1:   1.00000   0.00000    1    2    3    4    6
Configuration    3
    1:   1.00000   0.00000    1    2    3    5    6
 Each irreducable representation is present the number of times indicated
    T2    (  1)

 representation T2     component     1  fun    1
Symmeterized Function
    1:   1.00000   0.00000    1    2    3    5    6

 representation T2     component     2  fun    1
Symmeterized Function
    1:  -1.00000   0.00000    1    2    3    4    6

 representation T2     component     3  fun    1
Symmeterized Function
    1:   1.00000   0.00000    1    2    3    4    5
 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 =  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
Orb =    5  sym =  5  comp =  1  grp =    3  spin = 1  pup =    0  pdwn =    8
Orb =    6  sym =  5  comp =  2  grp =    3  spin = 1  pup =    0  pdwn =    9
Orb =    7  sym =  5  comp =  3  grp =    3  spin = 1  pup =    0  pdwn =   10
Orb =    8  sym =  5  comp =  1  grp =    3  spin =-1  pup =    5  pdwn =    0
Orb =    9  sym =  5  comp =  2  grp =    3  spin =-1  pup =    6  pdwn =    0
Orb =   10  sym =  5  comp =  3  grp =    3  spin =-1  pup =    7  pdwn =    0
Orb =   11  sym =  4  comp =  1  grp =    4  spin = 1  pup =    0  pdwn =   14
Orb =   12  sym =  4  comp =  2  grp =    4  spin = 1  pup =    0  pdwn =   15
Orb =   13  sym =  4  comp =  3  grp =    4  spin = 1  pup =    0  pdwn =   16
Orb =   14  sym =  4  comp =  1  grp =    4  spin =-1  pup =   11  pdwn =    0
Orb =   15  sym =  4  comp =  2  grp =    4  spin =-1  pup =   12  pdwn =    0
Orb =   16  sym =  4  comp =  3  grp =    4  spin =-1  pup =   13  pdwn =    0
Direct product basis set
Direct product basis function
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    9   10   14
    2:   0.70711   0.00000    1    2    3    4    6    7    8    9   10   11
Direct product basis function
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    9   10   15
    2:   0.70711   0.00000    1    2    3    4    6    7    8    9   10   12
Direct product basis function
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    9   10   16
    2:   0.70711   0.00000    1    2    3    4    6    7    8    9   10   13
Direct product basis function
    1:   0.70711   0.00000    1    2    3    4    5    6    7    8   10   14
    2:  -0.70711   0.00000    1    2    3    4    5    7    8    9   10   11
Direct product basis function
    1:   0.70711   0.00000    1    2    3    4    5    6    7    8   10   15
    2:  -0.70711   0.00000    1    2    3    4    5    7    8    9   10   12
Direct product basis function
    1:   0.70711   0.00000    1    2    3    4    5    6    7    8   10   16
    2:  -0.70711   0.00000    1    2    3    4    5    7    8    9   10   13
Direct product basis function
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   14
    2:   0.70711   0.00000    1    2    3    4    5    6    8    9   10   11
Direct product basis function
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   15
    2:   0.70711   0.00000    1    2    3    4    5    6    8    9   10   12
Direct product basis function
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   16
    2:   0.70711   0.00000    1    2    3    4    5    6    8    9   10   13
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:   0.50000   0.00000    1    2    3    4    5    6    7    8    9   15
    2:   0.50000   0.00000    1    2    3    4    5    6    7    8   10   16
    3:  -0.50000   0.00000    1    2    3    4    5    6    8    9   10   12
    4:  -0.50000   0.00000    1    2    3    4    5    7    8    9   10   13
Configuration     2
    1:   0.50000   0.00000    1    2    3    4    5    6    7    8    9   14
    2:   0.50000   0.00000    1    2    3    4    5    6    7    9   10   16
    3:  -0.50000   0.00000    1    2    3    4    5    6    8    9   10   11
    4:  -0.50000   0.00000    1    2    3    4    6    7    8    9   10   13
Configuration     3
    1:   0.50000   0.00000    1    2    3    4    5    6    7    8   10   14
    2:  -0.50000   0.00000    1    2    3    4    5    6    7    9   10   15
    3:  -0.50000   0.00000    1    2    3    4    5    7    8    9   10   11
    4:   0.50000   0.00000    1    2    3    4    6    7    8    9   10   12
Formulas between wave function     1 and     1
    1:    0.500000000    0.000000000  <   12|   12>
    2:    0.500000000    0.000000000  <   13|   13>
    3:    1.000000000    0.000000000  <    1,   12|    1,   12>
    4:   -0.500000000    0.000000000  <    1,   12|   12,    1>
    5:    1.000000000    0.000000000  <    1,   13|    1,   13>
    6:   -0.500000000    0.000000000  <    1,   13|   13,    1>
    7:    1.000000000    0.000000000  <    3,   12|    3,   12>
    8:   -0.500000000    0.000000000  <    3,   12|   12,    3>
    9:    1.000000000    0.000000000  <    3,   13|    3,   13>
   10:   -0.500000000    0.000000000  <    3,   13|   13,    3>
   11:    1.000000000    0.000000000  <    5,   12|    5,   12>
   12:   -0.500000000    0.000000000  <    5,   12|   12,    5>
   13:    1.000000000    0.000000000  <    5,   13|    5,   13>
   14:   -0.500000000    0.000000000  <    5,   13|   13,    5>
   15:    1.000000000    0.000000000  <    6,   12|    6,   12>
   16:    0.500000000    0.000000000  <    6,   12|    7,   13>
   17:   -0.500000000    0.000000000  <    6,   12|   12,    6>
   18:   -1.000000000    0.000000000  <    6,   12|   13,    7>
   19:    0.500000000    0.000000000  <    6,   13|    6,   13>
   20:    0.500000000    0.000000000  <    6,   13|   13,    6>
   21:    0.500000000    0.000000000  <    7,   12|    7,   12>
   22:    0.500000000    0.000000000  <    7,   12|   12,    7>
   23:    0.500000000    0.000000000  <    7,   13|    6,   12>
   24:    1.000000000    0.000000000  <    7,   13|    7,   13>
   25:   -1.000000000    0.000000000  <    7,   13|   12,    6>
   26:   -0.500000000    0.000000000  <    7,   13|   13,    7>

Reduced formula list
    1    1    2    1    1    1 -0.1000000000E+01
    1    1    2    2    1    1 -0.1000000000E+01
    1    1    1    3    1    1  0.3333333333E+00
    1    1    2    3    1    1 -0.1000000000E+01
    1    1    1    3    2    2  0.3333333333E+00
    1    1    2    3    2    2 -0.1000000000E+01
    2    3    1    3    2    3  0.5000000000E+00
    2    3    2    3    2    3 -0.1000000000E+01
    3    3    1    3    2    2 -0.5000000000E+00
    3    3    2    3    2    2  0.1000000000E+01
    1    1    1    3    3    3  0.3333333333E+00
    1    1    2    3    3    3 -0.1000000000E+01
    2    2    1    3    3    3 -0.5000000000E+00
    2    2    2    3    3    3  0.1000000000E+01
    3    2    1    3    3    2  0.5000000000E+00
    3    2    2    3    3    2 -0.1000000000E+01
Direct product Configuration Cont sym =    1  Targ sym =    1
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    9   10   14
    2:   0.70711   0.00000    1    2    3    4    6    7    8    9   10   11
Direct product Configuration Cont sym =    2  Targ sym =    1
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    9   10   15
    2:   0.70711   0.00000    1    2    3    4    6    7    8    9   10   12
Direct product Configuration Cont sym =    3  Targ sym =    1
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    9   10   16
    2:   0.70711   0.00000    1    2    3    4    6    7    8    9   10   13
Direct product Configuration Cont sym =    1  Targ sym =    2
    1:   0.70711   0.00000    1    2    3    4    5    6    7    8   10   14
    2:  -0.70711   0.00000    1    2    3    4    5    7    8    9   10   11
Direct product Configuration Cont sym =    2  Targ sym =    2
    1:   0.70711   0.00000    1    2    3    4    5    6    7    8   10   15
    2:  -0.70711   0.00000    1    2    3    4    5    7    8    9   10   12
Direct product Configuration Cont sym =    3  Targ sym =    2
    1:   0.70711   0.00000    1    2    3    4    5    6    7    8   10   16
    2:  -0.70711   0.00000    1    2    3    4    5    7    8    9   10   13
Direct product Configuration Cont sym =    1  Targ sym =    3
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   14
    2:   0.70711   0.00000    1    2    3    4    5    6    8    9   10   11
Direct product Configuration Cont sym =    2  Targ sym =    3
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   15
    2:   0.70711   0.00000    1    2    3    4    5    6    8    9   10   12
Direct product Configuration Cont sym =    3  Targ sym =    3
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   16
    2:   0.70711   0.00000    1    2    3    4    5    6    8    9   10   13
Overlap of Direct Product expansion and Symmeterized states
Symmetry of Continuum =    4
Symmetry of target =    5
Symmetry of total states =    5

Total symmetry component =    1

Cont      Target Component
Comp        1               2               3
   1   0.00000000E+00  0.00000000E+00  0.00000000E+00
   2   0.00000000E+00  0.00000000E+00 -0.70710678E+00
   3   0.00000000E+00  0.70710678E+00  0.00000000E+00

Total symmetry component =    2

Cont      Target Component
Comp        1               2               3
   1   0.00000000E+00  0.00000000E+00 -0.70710678E+00
   2   0.00000000E+00  0.00000000E+00  0.00000000E+00
   3  -0.70710678E+00  0.00000000E+00  0.00000000E+00

Total symmetry component =    3

Cont      Target Component
Comp        1               2               3
   1   0.00000000E+00  0.70710678E+00  0.00000000E+00
   2   0.70710678E+00  0.00000000E+00  0.00000000E+00
   3   0.00000000E+00  0.00000000E+00  0.00000000E+00
Initial State Configuration
    1:   1.00000   0.00000    1    2    3    4    5    6    7    8    9   10
One electron matrix elements between initial and final states
    1:   -1.000000000    0.000000000  <    6|   13>
    2:    1.000000000    0.000000000  <    7|   12>

Reduced formula list
    3    3    2 -0.1000000000E+01
    2    3    3  0.1000000000E+01
Wed Oct  2 23:13:09 CDT 2002
0.298u 0.233s 0:02.59 20.0% 0+0k 56+15io 34pf+0w

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

 Begining timer 23:13:10.172 2002/10/02 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) =    2
Symmetry of the continuum orbital (iContSym) =     4 or T1
Symmetry of total final state (iTotalSym) =     5 or T2
Symmetry of the initial state (iInitSym) =     1 or A1
The dimension of each irreducable representation is
    A1    (  1)    A2    (  1)    E     (  2)    T1    (  3)    T2    (  3)
In the product of the symmetry types T2    A1
 Each irreducable representation is present the number of times indicated
    T2    (  1)
In the product of the symmetry types T2    A1
 Each irreducable representation is present the number of times indicated
    T2    (  1)
In the product of the symmetry types T2    A1
 Each irreducable representation is present the number of times indicated
    T2    (  1)
Irreducible representation containing the dipole operator is T2
Number of different dipole operators in this representation is     1
In the product of the symmetry types T2    A1
 Each irreducable representation is present the number of times indicated
    T2    (  1)
Vector of the total symmetry
ie =    1  ij =    1
    1 (  0.10000000E+01,  0.00000000E+00)
    2 (  0.00000000E+00,  0.00000000E+00)
    3 (  0.00000000E+00,  0.00000000E+00)
Vector of the total symmetry
ie =    2  ij =    1
    1 (  0.00000000E+00,  0.00000000E+00)
    2 (  0.10000000E+01,  0.00000000E+00)
    3 (  0.00000000E+00,  0.00000000E+00)
Vector of the total symmetry
ie =    3  ij =    1
    1 (  0.00000000E+00,  0.00000000E+00)
    2 (  0.00000000E+00,  0.00000000E+00)
    3 (  0.10000000E+01,  0.00000000E+00)
Component Dipole Op Sym =  1 goes to Total Sym component   1 phase = 1.0
Component Dipole Op Sym =  2 goes to Total Sym component   2 phase = 1.0
Component Dipole Op Sym =  3 goes to Total Sym component   3 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
sym comp =  2  phase = 1.0  operator type(s) =    2
sym comp =  3  phase = 1.0  operator type(s) =    3

Formula for dipole operator

Dipole operator sym comp 1  index =    1
  1  Cont comp  3  Orb  4  (xyz) = 1  Coef =  -1.0000000000
  2  Cont comp  2  Orb  5  (xyz) = 1  Coef =   1.0000000000
Symmetry type to write out (SymTyp) =T1
 Compute final expansions 23:14:53.831 2002/10/02 GMT -05:00
 delt cpu =    43.4  tot cpu =    43.4  tot wall =   103.7
Wed Oct  2 23:14:53 CDT 2002
43.527u 0.601s 1:44.21 42.3% 0+0k 8+4io 3pf+0w

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


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

 Begining timer 23:14:54.644 2002/10/02 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 23:15:05.436 2002/10/02 GMT -05:00
 delt cpu =     4.0  tot cpu =     4.0  tot wall =    10.8
Wed Oct  2 23:15:05 CDT 2002
4.148u 0.594s 0:11.44 41.3% 0+0k 6+5io 2pf+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 23:15:05.763 2002/10/02 GMT -05:00
 vasymp =  0.90000000E+01 facnorm =  0.10000000E+01
 Electronic part 23:15:11.785 2002/10/02 GMT -05:00
 delt cpu =     2.2  tot cpu =     2.2  tot wall =     6.0
 Nuclear part 23:15:15.286 2002/10/02 GMT -05:00
 delt cpu =     1.3  tot cpu =     3.4  tot wall =     9.5
Wed Oct  2 23:15:15 CDT 2002
7.615u 1.126s 0:21.34 40.9% 0+0k 12+8io 4pf+0w
Wed Oct  2 23:15:15 CDT 2002
7.642u 1.177s 0:21.59 40.8% 0+0k 19+8io 7pf+0w
107736

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

rm: No match.

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


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

 Begining timer 23:15:17.694 2002/10/02 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+00 eV (  0.36749309E-02 AU)
 Do E =  0.58000000E+01 eV (  0.21314599E+00 AU)
 Do E =  0.15800000E+02 eV (  0.58063908E+00 AU)
 Do E =  0.25800000E+02 eV (  0.94813217E+00 AU)
 Compute fege potential 23:16:03.115 2002/10/02 GMT -05:00
 delt cpu =    18.1  tot cpu =    18.1  tot wall =    45.4
Wed Oct  2 23:16:03 CDT 2002
18.221u 1.357s 0:46.36 42.2% 0+0k 39+4io 3pf+0w
Wed Oct  2 23:16:03 CDT 2002
18.224u 1.369s 0:46.38 42.2% 0+0k 39+4io 3pf+0w

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

 Begining timer 23:16:03.780 2002/10/02 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) =T1
Form of the Green's function to use (iGrnType) =    -1
Unit for dipole operator (iUDipole) =   48
Maximum l for computed scattering solutions (lna) =    5
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 =    93
Number of partial waves (np) =    28
Number of asymptotic solutions on the right (NAsymR) =     3
Number of asymptotic solutions on the left (NAsymL) =     2
 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) =    5
 Highest l used at large r (lpasym) =   14
 Higest l used in the asymptotic potential (lpzb) =   28

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.000191    0.006110
     2        8       40    0.000204    0.007740
     3        8       48    0.000258    0.009803
     4        8       56    0.000327    0.012418
     5        8       64    0.000414    0.015729
     6        8       72    0.000524    0.019924
     7        8       80    0.000664    0.025237
     8        8       88    0.000841    0.031966
     9        8       96    0.001066    0.040491
    10        8      104    0.001350    0.051288
    11        8      112    0.001710    0.064965
    12        8      120    0.002165    0.082289
    13        8      128    0.002743    0.104233
    14        8      136    0.003474    0.132028
    15        8      144    0.004401    0.167235
    16        8      152    0.005575    0.211831
    17        8      160    0.007061    0.268320
    18        8      168    0.008944    0.339872
    19       64      232    0.010990    1.043216
    20       56      288    0.010990    1.658643
    21        8      296    0.010168    1.739986
    22        8      304    0.008039    1.804297
    23        8      312    0.006356    1.855146
    24        8      320    0.005026    1.895351
    25        8      328    0.003974    1.927141
    26        8      336    0.003142    1.952277
    27        8      344    0.002484    1.972152
    28       24      368    0.002436    2.030605
    29        8      376    0.002078    2.047227
    30       32      408    0.002436    2.125164
    31        8      416    0.002598    2.145948
    32        8      424    0.003291    2.172273
    33        8      432    0.004168    2.205619
    34        8      440    0.005280    2.247857
    35        8      448    0.006688    2.301358
    36        8      456    0.008471    2.369127
    37        8      464    0.010730    2.454967
    38        8      472    0.013591    2.563697
    39       64      536    0.013657    3.437723
    40       64      600    0.013657    4.311748
    41       64      664    0.013657    5.185773
    42       64      728    0.013657    6.059799
    43       64      792    0.013657    6.933824
    44       64      856    0.013657    7.807849
    45       48      904    0.013657    8.463368
    46        8      912    0.004579    8.500000

 Energy independent setup 23:16:34.871 2002/10/02 GMT -05:00
 delt cpu =     8.9  tot cpu =     8.9  tot wall =    31.1

 Compute solution for E =    0.1000000000 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 = -0.11517141E-03
 i =  2  lval =   3  stpote =  0.66948444E-11
 i =  3  lval =   3  stpote =  0.29396066E-15
 i =  4  lval =   4  stpote = -0.88287568E+01
Asymptotic region to R =       252.9478  in      3 regions
Iter =   1 c.s. =      0.09284816 (a.u)  rmsk=     0.12439732
Iter =   2 c.s. =      0.09575471 (a.u)  rmsk=     0.00408140
Iter =   3 c.s. =      0.09560023 (a.u)  rmsk=     0.00012832
Iter =   4 c.s. =      0.09560019 (a.u)  rmsk=     0.00000003
Iter =   5 c.s. =      0.09560019 (a.u)  rmsk=     0.00000000
      Final k matrix
     ROW  1
  (-0.27546458E+00, 0.87578796E-02) (-0.23688124E-01, 0.51160918E-02)
  ( 0.71600701E-04, 0.51971675E-04)
     ROW  2
  (-0.13744455E+00, 0.43691224E-02) (-0.11783079E-01, 0.25526525E-02)
  ( 0.38327041E-04, 0.25999248E-04)
Iter =   5 c.s. =      0.09560019 (a.u)  rmsk=     0.00000000
 End of this energy 23:34:28.461 2002/10/02 GMT -05:00
 delt cpu =   393.6  tot cpu =   402.5  tot wall =  1104.7

 Compute solution for E =    5.8000000000 eV
Asymptotic region to R =        82.2407  in      5 regions
Iter =   1 c.s. =      0.46351123 (a.u)  rmsk=     0.27794221
Iter =   2 c.s. =      0.43953704 (a.u)  rmsk=     0.01289503
Iter =   3 c.s. =      0.43921903 (a.u)  rmsk=     0.00010714
Iter =   4 c.s. =      0.43921917 (a.u)  rmsk=     0.00000007
Iter =   5 c.s. =      0.43921917 (a.u)  rmsk=     0.00000000
      Final k matrix
     ROW  1
  (-0.55548620E+00, 0.54512525E-01) (-0.98392279E-01, 0.32419364E-01)
  ( 0.12450134E-02,-0.19051191E-02)
     ROW  2
  (-0.33474200E+00, 0.32811126E-01) (-0.58595217E-01, 0.19526439E-01)
  ( 0.82400162E-03,-0.11230272E-02)
Iter =   5 c.s. =      0.43921917 (a.u)  rmsk=     0.00000000
 End of this energy 23:51:38.330 2002/10/02 GMT -05:00
 delt cpu =   386.5  tot cpu =   789.0  tot wall =  2134.6

 Compute solution for E =   15.8000000000 eV
Asymptotic region to R =        62.1324  in      6 regions
Iter =   1 c.s. =      0.46091004 (a.u)  rmsk=     0.27716122
Iter =   2 c.s. =      0.43663778 (a.u)  rmsk=     0.01312255
Iter =   3 c.s. =      0.43640972 (a.u)  rmsk=     0.00007849
Iter =   4 c.s. =      0.43640975 (a.u)  rmsk=     0.00000003
Iter =   5 c.s. =      0.43640975 (a.u)  rmsk=     0.00000000
      Final k matrix
     ROW  1
  (-0.46345082E+00, 0.98626283E-01) (-0.13039850E+00, 0.43867632E-01)
  (-0.48883087E-03,-0.33975110E-02)
     ROW  2
  (-0.41343871E+00, 0.87714813E-01) (-0.11313840E+00, 0.39010059E-01)
  (-0.64319945E-04,-0.29134402E-02)
Iter =   5 c.s. =      0.43640975 (a.u)  rmsk=     0.00000000
 End of this energy 00:09:02.039 2002/10/03 GMT -05:00
 delt cpu =   390.1  tot cpu =  1179.1  tot wall =  3178.3

 Compute solution for E =   25.8000000000 eV
Asymptotic region to R =        50.4732  in      6 regions
Iter =   1 c.s. =      0.29290787 (a.u)  rmsk=     0.22094791
Iter =   2 c.s. =      0.28539481 (a.u)  rmsk=     0.00981570
Iter =   3 c.s. =      0.28530821 (a.u)  rmsk=     0.00003945
Iter =   4 c.s. =      0.28530821 (a.u)  rmsk=     0.00000001
Iter =   5 c.s. =      0.28530821 (a.u)  rmsk=     0.00000000
      Final k matrix
     ROW  1
  (-0.29743047E+00, 0.90137276E-01) (-0.11202251E+00, 0.39434801E-01)
  (-0.14844182E-02,-0.31944814E-02)
     ROW  2
  (-0.37529956E+00, 0.11315727E+00) (-0.13599185E+00, 0.49370599E-01)
  (-0.13235592E-02,-0.38363734E-02)
Iter =   5 c.s. =      0.28530821 (a.u)  rmsk=     0.00000000
 End of this energy 00:25:40.981 2002/10/03 GMT -05:00
 delt cpu =   377.2  tot cpu =  1556.3  tot wall =  4177.2

**********************************************************************
Copying results to /scratch2/lucchese/tst107665/phiT2T1.idy
**********************************************************************

Thu Oct  3 00:25:43 CDT 2002
1574.653u 128.009s 1:10:28.07 40.2% 0+0k 64795+190io 375pf+0w

**********************************************************************
GetCro - Compute cross section from files phiT2T1.idy
**********************************************************************


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

 Begining timer 00:25:47.800 2002/10/03 GMT -05:00
Maximum l to use from k matrices (lmaxa) =    5
Read blms from unit (iuins) =   40
Read k matrices from unit (iukmat) =   60
Print flag (iprnfg) =    0
 Point group from iuins is TD
 From iuins nthd =    1  nphid =    4  nabop =    3
Orientation x  symmetry type T2    1  index in full list  8
Orientation y  symmetry type T2    2  index in full list  9
Orientation z  symmetry type T2    3  index in full list 10
Found     4 energies with     3 components
    0.10000    5.80000   15.80000   25.80000
Kinetic Energy (a.u.)    0.85731335E-01
Photoelectron Energy in eV    0.10000000E+00
Photoelectron Energy a.u.    0.36749309E-02
Photon Energy (eV)    0.14300000E+02
Kinetic Energy (a.u.)    0.65291040E+00
Photoelectron Energy in eV    0.58000000E+01
Photoelectron Energy a.u.    0.21314599E+00
Photon Energy (eV)    0.20000000E+02
Kinetic Energy (a.u.)    0.10776262E+01
Photoelectron Energy in eV    0.15800000E+02
Photoelectron Energy a.u.    0.58063908E+00
Photon Energy (eV)    0.30000000E+02
Kinetic Energy (a.u.)    0.13770491E+01
Photoelectron Energy in eV    0.25800000E+02
Photoelectron Energy a.u.    0.94813217E+00
Photon Energy (eV)    0.40000000E+02

List of symmetries found
Contribution     1  Continuum sym T1     Total State sym T2     Dipole sym x
Contribution     2  Continuum sym T1     Total State sym T2     Dipole sym y
Contribution     3  Continuum sym T1     Total State sym T2     Dipole sym z

     Sigma LENGTH   at all energies
      Eng
    14.3000  0.20658943E+00
    20.0000  0.12164987E+01
    30.0000  0.13784606E+01
    40.0000  0.83577334E+00

     Sigma MIXED    at all energies
      Eng
    14.3000  0.19614390E+00
    20.0000  0.99703562E+00
    30.0000  0.11130998E+01
    40.0000  0.71398054E+00

     Sigma VELOCITY at all energies
      Eng
    14.3000  0.18622653E+00
    20.0000  0.81716825E+00
    30.0000  0.89886699E+00
    40.0000  0.61002503E+00

     Beta LENGTH   at all energies
      Eng
    14.3000  0.49999993E+00
    20.0000  0.49998887E+00
    30.0000  0.49996650E+00
    40.0000  0.49992240E+00

     Beta MIXED    at all energies
      Eng
    14.3000  0.49999993E+00
    20.0000  0.49998871E+00
    30.0000  0.49996828E+00
    40.0000  0.49992919E+00

     Beta VELOCITY at all energies
      Eng
    14.3000  0.49999992E+00
    20.0000  0.49998851E+00
    30.0000  0.49996953E+00
    40.0000  0.49993470E+00

          COMPOSITE CROSS SECTIONS AT ALL ENERGIES
         Energy  SIGMA LEN  SIGMA MIX  SIGMA VEL   BETA LEN   BETA MIX   BETA VEL
EPhi     14.3000     0.2066     0.1961     0.1862     0.5000     0.5000     0.5000
EPhi     20.0000     1.2165     0.9970     0.8172     0.5000     0.5000     0.5000
EPhi     30.0000     1.3785     1.1131     0.8989     0.5000     0.5000     0.5000
EPhi     40.0000     0.8358     0.7140     0.6100     0.4999     0.4999     0.4999
 Calculation Done 00:25:48.311 2002/10/03 GMT -05:00
 delt cpu =     0.1  tot cpu =     0.1  tot wall =     0.5
Thu Oct  3 00:25:48 CDT 2002
0.255u 0.180s 0:03.48 12.3% 0+0k 70+4io 22pf+0w
Thu Oct  3 00:25:48 CDT 2002
1660.497u 134.411s 1:14:17.79 40.2% 0+0k 65227+309io 647pf+0w

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


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

 ScatSym     'T2'  # Scattering symmetry of total final state
 ScatContSym 'T2'  # 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 =    3
Set    1  has degeneracy     1
Orbital     1  is num     1  type =   1  name - A1    1
Set    2  has degeneracy     1
Orbital     1  is num     2  type =   1  name - A1    1
Set    3  has degeneracy     3
Orbital     1  is num     3  type =   8  name - T2    1
Orbital     2  is num     4  type =   9  name - T2    2
Orbital     3  is num     5  type =  10  name - T2    3
Orbital occupations by degenerate group
    1  A1       occ = 2
    2  A1       occ = 2
    3  T2       occ = 5
The dimension of each irreducable representation is
    A1    (  1)    A2    (  1)    E     (  2)    T1    (  3)    T2    (  3)
Symmetry of the continuum orbital is T2
Symmetry of the total state is T2
Spin degeneracy of the total state is =    1
Symmetry of the target state is T2
Spin degeneracy of the target state is =    2
Symmetry of the initial state is A1
Spin degeneracy of the initial state is =    1
Orbital occupations of initial state by degenerate group
    1  A1       occ = 2
    2  A1       occ = 2
    3  T2       occ = 6
 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 =  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
Orb =    5  sym =  5  comp =  1  grp =    3  spin = 1  pup =    0  pdwn =    8
Orb =    6  sym =  5  comp =  2  grp =    3  spin = 1  pup =    0  pdwn =    9
Orb =    7  sym =  5  comp =  3  grp =    3  spin = 1  pup =    0  pdwn =   10
Orb =    8  sym =  5  comp =  1  grp =    3  spin =-1  pup =    5  pdwn =    0
Orb =    9  sym =  5  comp =  2  grp =    3  spin =-1  pup =    6  pdwn =    0
Orb =   10  sym =  5  comp =  3  grp =    3  spin =-1  pup =    7  pdwn =    0
Orb =   11  sym =  5  comp =  1  grp =    4  spin = 1  pup =    0  pdwn =   14
Orb =   12  sym =  5  comp =  2  grp =    4  spin = 1  pup =    0  pdwn =   15
Orb =   13  sym =  5  comp =  3  grp =    4  spin = 1  pup =    0  pdwn =   16
Orb =   14  sym =  5  comp =  1  grp =    4  spin =-1  pup =   11  pdwn =    0
Orb =   15  sym =  5  comp =  2  grp =    4  spin =-1  pup =   12  pdwn =    0
Orb =   16  sym =  5  comp =  3  grp =    4  spin =-1  pup =   13  pdwn =    0
Open shell symmetry types
    1  T2     iele =    5
    2  T2     iele =    1
Use only configuration of type T2
 Orb Info
Orb =    1  sym =  5  comp =  1  grp =    1  spin = 1  pup =    0  pdwn =    4
Orb =    2  sym =  5  comp =  2  grp =    1  spin = 1  pup =    0  pdwn =    5
Orb =    3  sym =  5  comp =  3  grp =    1  spin = 1  pup =    0  pdwn =    6
Orb =    4  sym =  5  comp =  1  grp =    1  spin =-1  pup =    1  pdwn =    0
Orb =    5  sym =  5  comp =  2  grp =    1  spin =-1  pup =    2  pdwn =    0
Orb =    6  sym =  5  comp =  3  grp =    1  spin =-1  pup =    3  pdwn =    0
Orb =    7  sym =  5  comp =  1  grp =    2  spin = 1  pup =    0  pdwn =   10
Orb =    8  sym =  5  comp =  2  grp =    2  spin = 1  pup =    0  pdwn =   11
Orb =    9  sym =  5  comp =  3  grp =    2  spin = 1  pup =    0  pdwn =   12
Orb =   10  sym =  5  comp =  1  grp =    2  spin =-1  pup =    7  pdwn =    0
Orb =   11  sym =  5  comp =  2  grp =    2  spin =-1  pup =    8  pdwn =    0
Orb =   12  sym =  5  comp =  3  grp =    2  spin =-1  pup =    9  pdwn =    0
MS2 =    0  SDGN =    1
NumAlpha =    3
List of determinants found
    1:   1.00000   0.00000    1    2    3    4    5   10
    2:   1.00000   0.00000    1    2    3    4    5   11
    3:   1.00000   0.00000    1    2    3    4    5   12
    4:   1.00000   0.00000    1    2    3    4    6   10
    5:   1.00000   0.00000    1    2    3    4    6   11
    6:   1.00000   0.00000    1    2    3    4    6   12
    7:   1.00000   0.00000    1    2    3    5    6   10
    8:   1.00000   0.00000    1    2    3    5    6   11
    9:   1.00000   0.00000    1    2    3    5    6   12
   10:   1.00000   0.00000    1    2    4    5    6    7
   11:   1.00000   0.00000    1    2    4    5    6    8
   12:   1.00000   0.00000    1    2    4    5    6    9
   13:   1.00000   0.00000    1    3    4    5    6    7
   14:   1.00000   0.00000    1    3    4    5    6    8
   15:   1.00000   0.00000    1    3    4    5    6    9
   16:   1.00000   0.00000    2    3    4    5    6    7
   17:   1.00000   0.00000    2    3    4    5    6    8
   18:   1.00000   0.00000    2    3    4    5    6    9
Spin adapted configurations
Configuration    1
    1:   0.70711   0.00000    1    2    3    4    5   10
    2:  -0.70711   0.00000    1    2    4    5    6    7
Configuration    2
    1:   0.70711   0.00000    1    2    3    4    5   11
    2:  -0.70711   0.00000    1    2    4    5    6    8
Configuration    3
    1:   0.70711   0.00000    1    2    3    4    5   12
    2:  -0.70711   0.00000    1    2    4    5    6    9
Configuration    4
    1:   0.70711   0.00000    1    2    3    4    6   10
    2:  -0.70711   0.00000    1    3    4    5    6    7
Configuration    5
    1:   0.70711   0.00000    1    2    3    4    6   11
    2:  -0.70711   0.00000    1    3    4    5    6    8
Configuration    6
    1:   0.70711   0.00000    1    2    3    4    6   12
    2:  -0.70711   0.00000    1    3    4    5    6    9
Configuration    7
    1:   0.70711   0.00000    1    2    3    5    6   10
    2:  -0.70711   0.00000    2    3    4    5    6    7
Configuration    8
    1:   0.70711   0.00000    1    2    3    5    6   11
    2:  -0.70711   0.00000    2    3    4    5    6    8
Configuration    9
    1:   0.70711   0.00000    1    2    3    5    6   12
    2:  -0.70711   0.00000    2    3    4    5    6    9
 Each irreducable representation is present the number of times indicated
    A1    (  1)
    E     (  1)
    T1    (  1)
    T2    (  1)

 representation T2     component     1  fun    1
Symmeterized Function
    1:   0.50000   0.00000    1    2    3    4    5   11
    2:  -0.50000   0.00000    1    2    3    4    6   12
    3:  -0.50000   0.00000    1    2    4    5    6    8
    4:   0.50000   0.00000    1    3    4    5    6    9

 representation T2     component     2  fun    1
Symmeterized Function
    1:   0.50000   0.00000    1    2    3    4    5   10
    2:   0.50000   0.00000    1    2    3    5    6   12
    3:  -0.50000   0.00000    1    2    4    5    6    7
    4:  -0.50000   0.00000    2    3    4    5    6    9

 representation T2     component     3  fun    1
Symmeterized Function
    1:  -0.50000   0.00000    1    2    3    4    6   10
    2:   0.50000   0.00000    1    2    3    5    6   11
    3:   0.50000   0.00000    1    3    4    5    6    7
    4:  -0.50000   0.00000    2    3    4    5    6    8
Open shell symmetry types
    1  T2     iele =    5
Use only configuration of type T2
 Orb Info
Orb =    1  sym =  5  comp =  1  grp =    1  spin = 1  pup =    0  pdwn =    4
Orb =    2  sym =  5  comp =  2  grp =    1  spin = 1  pup =    0  pdwn =    5
Orb =    3  sym =  5  comp =  3  grp =    1  spin = 1  pup =    0  pdwn =    6
Orb =    4  sym =  5  comp =  1  grp =    1  spin =-1  pup =    1  pdwn =    0
Orb =    5  sym =  5  comp =  2  grp =    1  spin =-1  pup =    2  pdwn =    0
Orb =    6  sym =  5  comp =  3  grp =    1  spin =-1  pup =    3  pdwn =    0
MS2 =    1  SDGN =    2
NumAlpha =    3
List of determinants found
    1:   1.00000   0.00000    1    2    3    4    5
    2:   1.00000   0.00000    1    2    3    4    6
    3:   1.00000   0.00000    1    2    3    5    6
Spin adapted configurations
Configuration    1
    1:   1.00000   0.00000    1    2    3    4    5
Configuration    2
    1:   1.00000   0.00000    1    2    3    4    6
Configuration    3
    1:   1.00000   0.00000    1    2    3    5    6
 Each irreducable representation is present the number of times indicated
    T2    (  1)

 representation T2     component     1  fun    1
Symmeterized Function
    1:   1.00000   0.00000    1    2    3    5    6

 representation T2     component     2  fun    1
Symmeterized Function
    1:  -1.00000   0.00000    1    2    3    4    6

 representation T2     component     3  fun    1
Symmeterized Function
    1:   1.00000   0.00000    1    2    3    4    5
 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 =  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
Orb =    5  sym =  5  comp =  1  grp =    3  spin = 1  pup =    0  pdwn =    8
Orb =    6  sym =  5  comp =  2  grp =    3  spin = 1  pup =    0  pdwn =    9
Orb =    7  sym =  5  comp =  3  grp =    3  spin = 1  pup =    0  pdwn =   10
Orb =    8  sym =  5  comp =  1  grp =    3  spin =-1  pup =    5  pdwn =    0
Orb =    9  sym =  5  comp =  2  grp =    3  spin =-1  pup =    6  pdwn =    0
Orb =   10  sym =  5  comp =  3  grp =    3  spin =-1  pup =    7  pdwn =    0
Orb =   11  sym =  5  comp =  1  grp =    4  spin = 1  pup =    0  pdwn =   14
Orb =   12  sym =  5  comp =  2  grp =    4  spin = 1  pup =    0  pdwn =   15
Orb =   13  sym =  5  comp =  3  grp =    4  spin = 1  pup =    0  pdwn =   16
Orb =   14  sym =  5  comp =  1  grp =    4  spin =-1  pup =   11  pdwn =    0
Orb =   15  sym =  5  comp =  2  grp =    4  spin =-1  pup =   12  pdwn =    0
Orb =   16  sym =  5  comp =  3  grp =    4  spin =-1  pup =   13  pdwn =    0
Direct product basis set
Direct product basis function
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    9   10   14
    2:   0.70711   0.00000    1    2    3    4    6    7    8    9   10   11
Direct product basis function
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    9   10   15
    2:   0.70711   0.00000    1    2    3    4    6    7    8    9   10   12
Direct product basis function
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    9   10   16
    2:   0.70711   0.00000    1    2    3    4    6    7    8    9   10   13
Direct product basis function
    1:   0.70711   0.00000    1    2    3    4    5    6    7    8   10   14
    2:  -0.70711   0.00000    1    2    3    4    5    7    8    9   10   11
Direct product basis function
    1:   0.70711   0.00000    1    2    3    4    5    6    7    8   10   15
    2:  -0.70711   0.00000    1    2    3    4    5    7    8    9   10   12
Direct product basis function
    1:   0.70711   0.00000    1    2    3    4    5    6    7    8   10   16
    2:  -0.70711   0.00000    1    2    3    4    5    7    8    9   10   13
Direct product basis function
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   14
    2:   0.70711   0.00000    1    2    3    4    5    6    8    9   10   11
Direct product basis function
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   15
    2:   0.70711   0.00000    1    2    3    4    5    6    8    9   10   12
Direct product basis function
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   16
    2:   0.70711   0.00000    1    2    3    4    5    6    8    9   10   13
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:   0.50000   0.00000    1    2    3    4    5    6    7    8    9   15
    2:  -0.50000   0.00000    1    2    3    4    5    6    7    8   10   16
    3:  -0.50000   0.00000    1    2    3    4    5    6    8    9   10   12
    4:   0.50000   0.00000    1    2    3    4    5    7    8    9   10   13
Configuration     2
    1:   0.50000   0.00000    1    2    3    4    5    6    7    8    9   14
    2:   0.50000   0.00000    1    2    3    4    5    6    7    9   10   16
    3:  -0.50000   0.00000    1    2    3    4    5    6    8    9   10   11
    4:  -0.50000   0.00000    1    2    3    4    6    7    8    9   10   13
Configuration     3
    1:  -0.50000   0.00000    1    2    3    4    5    6    7    8   10   14
    2:   0.50000   0.00000    1    2    3    4    5    6    7    9   10   15
    3:   0.50000   0.00000    1    2    3    4    5    7    8    9   10   11
    4:  -0.50000   0.00000    1    2    3    4    6    7    8    9   10   12
Formulas between wave function     1 and     1
    1:    0.500000000    0.000000000  <   12|   12>
    2:    0.500000000    0.000000000  <   13|   13>
    3:    1.000000000    0.000000000  <    1,   12|    1,   12>
    4:   -0.500000000    0.000000000  <    1,   12|   12,    1>
    5:    1.000000000    0.000000000  <    1,   13|    1,   13>
    6:   -0.500000000    0.000000000  <    1,   13|   13,    1>
    7:    1.000000000    0.000000000  <    3,   12|    3,   12>
    8:   -0.500000000    0.000000000  <    3,   12|   12,    3>
    9:    1.000000000    0.000000000  <    3,   13|    3,   13>
   10:   -0.500000000    0.000000000  <    3,   13|   13,    3>
   11:    1.000000000    0.000000000  <    5,   12|    5,   12>
   12:   -0.500000000    0.000000000  <    5,   12|   12,    5>
   13:    1.000000000    0.000000000  <    5,   13|    5,   13>
   14:   -0.500000000    0.000000000  <    5,   13|   13,    5>
   15:    1.000000000    0.000000000  <    6,   12|    6,   12>
   16:   -0.500000000    0.000000000  <    6,   12|    7,   13>
   17:   -0.500000000    0.000000000  <    6,   12|   12,    6>
   18:    1.000000000    0.000000000  <    6,   12|   13,    7>
   19:    0.500000000    0.000000000  <    6,   13|    6,   13>
   20:    0.500000000    0.000000000  <    6,   13|   13,    6>
   21:    0.500000000    0.000000000  <    7,   12|    7,   12>
   22:    0.500000000    0.000000000  <    7,   12|   12,    7>
   23:   -0.500000000    0.000000000  <    7,   13|    6,   12>
   24:    1.000000000    0.000000000  <    7,   13|    7,   13>
   25:    1.000000000    0.000000000  <    7,   13|   12,    6>
   26:   -0.500000000    0.000000000  <    7,   13|   13,    7>

Reduced formula list
    1    1    2    1    1    1 -0.1000000000E+01
    1    1    2    2    1    1 -0.1000000000E+01
    1    1    1    3    1    1  0.3333333333E+00
    1    1    2    3    1    1 -0.1000000000E+01
    1    1    1    3    2    2  0.3333333333E+00
    1    1    2    3    2    2 -0.1000000000E+01
    2    3    1    3    2    3 -0.5000000000E+00
    2    3    2    3    2    3  0.1000000000E+01
    3    3    1    3    2    2 -0.5000000000E+00
    3    3    2    3    2    2  0.1000000000E+01
    1    1    1    3    3    3  0.3333333333E+00
    1    1    2    3    3    3 -0.1000000000E+01
    2    2    1    3    3    3 -0.5000000000E+00
    2    2    2    3    3    3  0.1000000000E+01
    3    2    1    3    3    2 -0.5000000000E+00
    3    2    2    3    3    2  0.1000000000E+01
Direct product Configuration Cont sym =    1  Targ sym =    1
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    9   10   14
    2:   0.70711   0.00000    1    2    3    4    6    7    8    9   10   11
Direct product Configuration Cont sym =    2  Targ sym =    1
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    9   10   15
    2:   0.70711   0.00000    1    2    3    4    6    7    8    9   10   12
Direct product Configuration Cont sym =    3  Targ sym =    1
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    9   10   16
    2:   0.70711   0.00000    1    2    3    4    6    7    8    9   10   13
Direct product Configuration Cont sym =    1  Targ sym =    2
    1:   0.70711   0.00000    1    2    3    4    5    6    7    8   10   14
    2:  -0.70711   0.00000    1    2    3    4    5    7    8    9   10   11
Direct product Configuration Cont sym =    2  Targ sym =    2
    1:   0.70711   0.00000    1    2    3    4    5    6    7    8   10   15
    2:  -0.70711   0.00000    1    2    3    4    5    7    8    9   10   12
Direct product Configuration Cont sym =    3  Targ sym =    2
    1:   0.70711   0.00000    1    2    3    4    5    6    7    8   10   16
    2:  -0.70711   0.00000    1    2    3    4    5    7    8    9   10   13
Direct product Configuration Cont sym =    1  Targ sym =    3
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   14
    2:   0.70711   0.00000    1    2    3    4    5    6    8    9   10   11
Direct product Configuration Cont sym =    2  Targ sym =    3
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   15
    2:   0.70711   0.00000    1    2    3    4    5    6    8    9   10   12
Direct product Configuration Cont sym =    3  Targ sym =    3
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   16
    2:   0.70711   0.00000    1    2    3    4    5    6    8    9   10   13
Overlap of Direct Product expansion and Symmeterized states
Symmetry of Continuum =    5
Symmetry of target =    5
Symmetry of total states =    5

Total symmetry component =    1

Cont      Target Component
Comp        1               2               3
   1   0.00000000E+00  0.00000000E+00  0.00000000E+00
   2   0.00000000E+00  0.00000000E+00 -0.70710678E+00
   3   0.00000000E+00 -0.70710678E+00  0.00000000E+00

Total symmetry component =    2

Cont      Target Component
Comp        1               2               3
   1   0.00000000E+00  0.00000000E+00 -0.70710678E+00
   2   0.00000000E+00  0.00000000E+00  0.00000000E+00
   3  -0.70710678E+00  0.00000000E+00  0.00000000E+00

Total symmetry component =    3

Cont      Target Component
Comp        1               2               3
   1   0.00000000E+00 -0.70710678E+00  0.00000000E+00
   2  -0.70710678E+00  0.00000000E+00  0.00000000E+00
   3   0.00000000E+00  0.00000000E+00  0.00000000E+00
Initial State Configuration
    1:   1.00000   0.00000    1    2    3    4    5    6    7    8    9   10
One electron matrix elements between initial and final states
    1:    1.000000000    0.000000000  <    6|   13>
    2:    1.000000000    0.000000000  <    7|   12>

Reduced formula list
    3    3    2  0.1000000000E+01
    2    3    3  0.1000000000E+01
Thu Oct  3 00:25:51 CDT 2002
0.292u 0.177s 0:02.04 22.5% 0+0k 48+15io 30pf+0w

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

 Begining timer 00:25:51.651 2002/10/03 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) =    2
Symmetry of the continuum orbital (iContSym) =     5 or T2
Symmetry of total final state (iTotalSym) =     5 or T2
Symmetry of the initial state (iInitSym) =     1 or A1
The dimension of each irreducable representation is
    A1    (  1)    A2    (  1)    E     (  2)    T1    (  3)    T2    (  3)
In the product of the symmetry types T2    A1
 Each irreducable representation is present the number of times indicated
    T2    (  1)
In the product of the symmetry types T2    A1
 Each irreducable representation is present the number of times indicated
    T2    (  1)
In the product of the symmetry types T2    A1
 Each irreducable representation is present the number of times indicated
    T2    (  1)
Irreducible representation containing the dipole operator is T2
Number of different dipole operators in this representation is     1
In the product of the symmetry types T2    A1
 Each irreducable representation is present the number of times indicated
    T2    (  1)
Vector of the total symmetry
ie =    1  ij =    1
    1 (  0.10000000E+01,  0.00000000E+00)
    2 (  0.00000000E+00,  0.00000000E+00)
    3 (  0.00000000E+00,  0.00000000E+00)
Vector of the total symmetry
ie =    2  ij =    1
    1 (  0.00000000E+00,  0.00000000E+00)
    2 (  0.10000000E+01,  0.00000000E+00)
    3 (  0.00000000E+00,  0.00000000E+00)
Vector of the total symmetry
ie =    3  ij =    1
    1 (  0.00000000E+00,  0.00000000E+00)
    2 (  0.00000000E+00,  0.00000000E+00)
    3 (  0.10000000E+01,  0.00000000E+00)
Component Dipole Op Sym =  1 goes to Total Sym component   1 phase = 1.0
Component Dipole Op Sym =  2 goes to Total Sym component   2 phase = 1.0
Component Dipole Op Sym =  3 goes to Total Sym component   3 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
sym comp =  2  phase = 1.0  operator type(s) =    2
sym comp =  3  phase = 1.0  operator type(s) =    3

Formula for dipole operator

Dipole operator sym comp 1  index =    1
  1  Cont comp  3  Orb  4  (xyz) = 1  Coef =   1.0000000000
  2  Cont comp  2  Orb  5  (xyz) = 1  Coef =   1.0000000000
Symmetry type to write out (SymTyp) =T2
 Compute final expansions 00:27:27.188 2002/10/03 GMT -05:00
 delt cpu =    43.1  tot cpu =    43.1  tot wall =    95.5
Thu Oct  3 00:27:27 CDT 2002
43.238u 0.495s 1:36.09 45.4% 0+0k 94+4io 3pf+0w

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


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

 Begining timer 00:27:28.034 2002/10/03 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 00:27:39.075 2002/10/03 GMT -05:00
 delt cpu =     3.9  tot cpu =     3.9  tot wall =    11.0
Thu Oct  3 00:27:39 CDT 2002
3.986u 0.621s 0:11.76 39.1% 0+0k 90+5io 2pf+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 00:27:39.511 2002/10/03 GMT -05:00
 vasymp =  0.90000000E+01 facnorm =  0.10000000E+01
 Electronic part 00:27:45.216 2002/10/03 GMT -05:00
 delt cpu =     2.1  tot cpu =     2.1  tot wall =     5.7
 Nuclear part 00:27:49.157 2002/10/03 GMT -05:00
 delt cpu =     1.3  tot cpu =     3.4  tot wall =     9.6
Thu Oct  3 00:27:49 CDT 2002
7.418u 1.145s 0:21.80 39.2% 0+0k 164+8io 6pf+0w
Thu Oct  3 00:27:49 CDT 2002
7.444u 1.194s 0:22.14 38.9% 0+0k 174+8io 10pf+0w
107905

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

rm: No match.

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

  ScatEng 1 0.1

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


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

 Begining timer 00:27:51.634 2002/10/03 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+00 eV (  0.36749309E-02 AU)
 Compute fege potential 00:28:05.637 2002/10/03 GMT -05:00
 delt cpu =     6.7  tot cpu =     6.7  tot wall =    14.0
Thu Oct  3 00:28:06 CDT 2002
6.886u 1.010s 0:15.50 50.9% 0+0k 65+3io 10pf+0w
Thu Oct  3 00:28:06 CDT 2002
6.890u 1.025s 0:15.57 50.8% 0+0k 66+3io 11pf+0w

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

 Begining timer 00:28:07.601 2002/10/03 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) =T2
Form of the Green's function to use (iGrnType) =    -1
Unit for dipole operator (iUDipole) =   48
Maximum l for computed scattering solutions (lna) =    5
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 =    93
Number of partial waves (np) =    36
Number of asymptotic solutions on the right (NAsymR) =     6
Number of asymptotic solutions on the left (NAsymL) =     2
 Number of orthogonality constraints (NOrthUse) =    1

 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) =    5
 Highest l used at large r (lpasym) =   14
 Higest l used in the asymptotic potential (lpzb) =   28

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.000191    0.006110
     2        8       40    0.000204    0.007740
     3        8       48    0.000258    0.009803
     4        8       56    0.000327    0.012418
     5        8       64    0.000414    0.015729
     6        8       72    0.000524    0.019924
     7        8       80    0.000664    0.025237
     8        8       88    0.000841    0.031966
     9        8       96    0.001066    0.040491
    10        8      104    0.001350    0.051288
    11        8      112    0.001710    0.064965
    12        8      120    0.002165    0.082289
    13        8      128    0.002743    0.104233
    14        8      136    0.003474    0.132028
    15        8      144    0.004401    0.167235
    16        8      152    0.005575    0.211831
    17        8      160    0.007061    0.268320
    18        8      168    0.008944    0.339872
    19       64      232    0.010990    1.043216
    20       56      288    0.010990    1.658643
    21        8      296    0.010168    1.739986
    22        8      304    0.008039    1.804297
    23        8      312    0.006356    1.855146
    24        8      320    0.005026    1.895351
    25        8      328    0.003974    1.927141
    26        8      336    0.003142    1.952277
    27        8      344    0.002484    1.972152
    28       24      368    0.002436    2.030605
    29        8      376    0.002078    2.047227
    30       32      408    0.002436    2.125164
    31        8      416    0.002598    2.145948
    32        8      424    0.003291    2.172273
    33        8      432    0.004168    2.205619
    34        8      440    0.005280    2.247857
    35        8      448    0.006688    2.301358
    36        8      456    0.008471    2.369127
    37        8      464    0.010730    2.454967
    38        8      472    0.013591    2.563697
    39       64      536    0.013657    3.437723
    40       64      600    0.013657    4.311748
    41       64      664    0.013657    5.185773
    42       64      728    0.013657    6.059799
    43       64      792    0.013657    6.933824
    44       64      856    0.013657    7.807849
    45       48      904    0.013657    8.463368
    46        8      912    0.004579    8.500000

 Energy independent setup 00:28:45.231 2002/10/03 GMT -05:00
 delt cpu =     9.2  tot cpu =     9.2  tot wall =    37.6

 Compute solution for E =    0.1000000000 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 = -0.11517141E-03
 i =  2  lval =   3  stpote =  0.66948444E-11
 i =  3  lval =   3  stpote =  0.29396066E-15
 i =  4  lval =   4  stpote = -0.88287568E+01
Asymptotic region to R =       252.9478  in      3 regions
Iter =   1 c.s. =     26.97886583 (a.u)  rmsk=     1.49941282
Iter =   2 c.s. =     18.79432956 (a.u)  rmsk=     1.19588985
Iter =   3 c.s. =     18.13321769 (a.u)  rmsk=     0.05225673
Iter =   4 c.s. =     18.21397929 (a.u)  rmsk=     0.00386643
Iter =   5 c.s. =     18.21381280 (a.u)  rmsk=     0.00002231
Iter =   6 c.s. =     18.21381264 (a.u)  rmsk=     0.00000008
Iter =   7 c.s. =     18.21381263 (a.u)  rmsk=     0.00000000
      Final k matrix
     ROW  1
  ( 0.92009744E+00, 0.29361210E+00) ( 0.34394151E+01,-0.15195630E+01)
  (-0.17061376E+00, 0.37706875E+00) (-0.53465866E-03,-0.33525367E-01)
  (-0.10435189E-02, 0.18235581E-02) ( 0.54085944E-03, 0.26638377E-03)
     ROW  2
  ( 0.39200935E+00, 0.91287015E-01) ( 0.15269610E+01,-0.66552794E+00)
  (-0.74797158E-01, 0.16613449E+00) (-0.14170994E-02,-0.14768801E-01)
  (-0.45312471E-03, 0.79989757E-03) ( 0.28070311E-03, 0.11481459E-03)
Iter =   7 c.s. =     18.21381263 (a.u)  rmsk=     0.00000000
 End of this energy 01:09:22.091 2002/10/03 GMT -05:00
 delt cpu =   902.8  tot cpu =   912.0  tot wall =  2474.5

**********************************************************************
Copying results to /scratch2/lucchese/tst107665/phiT2T2.idy
**********************************************************************

Thu Oct  3 01:09:24 CDT 2002
919.099u 81.658s 41:34.74 40.1% 0+0k 32664+379io 222pf+0w

**********************************************************************
PhIonN - Compute photoionization cross sections using the energy parameters 5.8 10.0 3
**********************************************************************


**********************************************************************
PhIonM - Compute photoionization cross sections at the energies 5.8 15.8 25.8
**********************************************************************

[1] 108100
[1]  + Done                   /scratch2/lucchese/tst107665/PhIon.com 5.8 1 >& ${JCnt}P.out

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

rm: No match.

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

  ScatEng 1 5.8

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


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

 Begining timer 01:09:30.532 2002/10/03 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 =  0.58000000E+01 eV (  0.21314599E+00 AU)
 Compute fege potential 01:09:48.917 2002/10/03 GMT -05:00
 delt cpu =     6.8  tot cpu =     6.8  tot wall =    18.4
Thu Oct  3 01:09:49 CDT 2002
6.938u 0.982s 0:19.36 40.8% 0+0k 206+3io 6pf+0w
Thu Oct  3 01:09:49 CDT 2002
6.942u 0.998s 0:19.44 40.8% 0+0k 206+3io 6pf+0w

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

 Begining timer 01:09:49.481 2002/10/03 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) =T2
Form of the Green's function to use (iGrnType) =    -1
Unit for dipole operator (iUDipole) =   48
Maximum l for computed scattering solutions (lna) =    5
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 =    93
Number of partial waves (np) =    36
Number of asymptotic solutions on the right (NAsymR) =     6
Number of asymptotic solutions on the left (NAsymL) =     2
 Number of orthogonality constraints (NOrthUse) =    1

 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) =    5
 Highest l used at large r (lpasym) =   14
 Higest l used in the asymptotic potential (lpzb) =   28

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.000191    0.006110
     2        8       40    0.000204    0.007740
     3        8       48    0.000258    0.009803
     4        8       56    0.000327    0.012418
     5        8       64    0.000414    0.015729
     6        8       72    0.000524    0.019924
     7        8       80    0.000664    0.025237
     8        8       88    0.000841    0.031966
     9        8       96    0.001066    0.040491
    10        8      104    0.001350    0.051288
    11        8      112    0.001710    0.064965
    12        8      120    0.002165    0.082289
    13        8      128    0.002743    0.104233
    14        8      136    0.003474    0.132028
    15        8      144    0.004401    0.167235
    16        8      152    0.005575    0.211831
    17        8      160    0.007061    0.268320
    18        8      168    0.008944    0.339872
    19       64      232    0.010990    1.043216
    20       56      288    0.010990    1.658643
    21        8      296    0.010168    1.739986
    22        8      304    0.008039    1.804297
    23        8      312    0.006356    1.855146
    24        8      320    0.005026    1.895351
    25        8      328    0.003974    1.927141
    26        8      336    0.003142    1.952277
    27        8      344    0.002484    1.972152
    28       24      368    0.002436    2.030605
    29        8      376    0.002078    2.047227
    30       32      408    0.002436    2.125164
    31        8      416    0.002598    2.145948
    32        8      424    0.003291    2.172273
    33        8      432    0.004168    2.205619
    34        8      440    0.005280    2.247857
    35        8      448    0.006688    2.301358
    36        8      456    0.008471    2.369127
    37        8      464    0.010730    2.454967
    38        8      472    0.013591    2.563697
    39       64      536    0.013657    3.437723
    40       64      600    0.013657    4.311748
    41       64      664    0.013657    5.185773
    42       64      728    0.013657    6.059799
    43       64      792    0.013657    6.933824
    44       64      856    0.013657    7.807849
    45       48      904    0.013657    8.463368
    46        8      912    0.004579    8.500000

 Energy independent setup 01:10:25.361 2002/10/03 GMT -05:00
 delt cpu =     8.5  tot cpu =     8.5  tot wall =    35.9

 Compute solution for E =    5.8000000000 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 = -0.80170515E-04
 i =  2  lval =   3  stpote =  0.66796633E-11
 i =  3  lval =   3  stpote = -0.57242170E-15
 i =  4  lval =   4  stpote = -0.88287179E+01
Asymptotic region to R =        82.2407  in      5 regions
Iter =   1 c.s. =      4.44092921 (a.u)  rmsk=     0.60833990
Iter =   2 c.s. =     10.01582180 (a.u)  rmsk=     0.52651656
Iter =   3 c.s. =      9.95004159 (a.u)  rmsk=     0.01067647
Iter =   4 c.s. =      9.98971179 (a.u)  rmsk=     0.00212314
Iter =   5 c.s. =      9.98968009 (a.u)  rmsk=     0.00000246
Iter =   6 c.s. =      9.98968010 (a.u)  rmsk=     0.00000000
Iter =   7 c.s. =      9.98968010 (a.u)  rmsk=     0.00000000
      Final k matrix
     ROW  1
  ( 0.54698633E+00,-0.10637532E+00) ( 0.19505950E+01,-0.18513848E+01)
  (-0.90046003E-01, 0.47746564E+00) (-0.24085394E-01,-0.63518929E-01)
  (-0.34078949E-02, 0.15327557E-01) ( 0.47728746E-02,-0.24746578E-02)
     ROW  2
  ( 0.28585375E+00,-0.86876596E-01) ( 0.10427214E+01,-0.98046727E+00)
  (-0.47153283E-01, 0.25304429E+00) (-0.22022565E-01,-0.33041826E-01)
  (-0.17338894E-02, 0.76937998E-02) ( 0.35593749E-02,-0.13292815E-02)
Iter =   7 c.s. =      9.98968010 (a.u)  rmsk=     0.00000000
 End of this energy 01:53:34.292 2002/10/03 GMT -05:00
 delt cpu =   976.6  tot cpu =   985.1  tot wall =  2624.8

**********************************************************************
Copying results to /scratch2/lucchese/tst107665/phiT2T21.idy
**********************************************************************

Thu Oct  3 01:53:35 CDT 2002
992.193u 79.016s 44:06.91 40.4% 0+0k 14024+193io 46pf+0w
[1] 109103
[1]  + Done                   /scratch2/lucchese/tst107665/PhIon.com 15.8 1 >& ${JCnt}P.out

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

rm: No match.

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

  ScatEng 1 15.8

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


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

 Begining timer 01:53:47.803 2002/10/03 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 =  0.15800000E+02 eV (  0.58063908E+00 AU)
 Compute fege potential 01:54:05.505 2002/10/03 GMT -05:00
 delt cpu =     6.7  tot cpu =     6.7  tot wall =    17.7
Thu Oct  3 01:54:05 CDT 2002
6.820u 0.884s 0:18.57 41.4% 0+0k 206+3io 6pf+0w
Thu Oct  3 01:54:05 CDT 2002
6.823u 0.896s 0:18.60 41.4% 0+0k 206+3io 6pf+0w

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

 Begining timer 01:54:05.932 2002/10/03 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) =T2
Form of the Green's function to use (iGrnType) =    -1
Unit for dipole operator (iUDipole) =   48
Maximum l for computed scattering solutions (lna) =    5
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 =    93
Number of partial waves (np) =    36
Number of asymptotic solutions on the right (NAsymR) =     6
Number of asymptotic solutions on the left (NAsymL) =     2
 Number of orthogonality constraints (NOrthUse) =    1

 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) =    5
 Highest l used at large r (lpasym) =   14
 Higest l used in the asymptotic potential (lpzb) =   28

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.000191    0.006110
     2        8       40    0.000204    0.007740
     3        8       48    0.000258    0.009803
     4        8       56    0.000327    0.012418
     5        8       64    0.000414    0.015729
     6        8       72    0.000524    0.019924
     7        8       80    0.000664    0.025237
     8        8       88    0.000841    0.031966
     9        8       96    0.001066    0.040491
    10        8      104    0.001350    0.051288
    11        8      112    0.001710    0.064965
    12        8      120    0.002165    0.082289
    13        8      128    0.002743    0.104233
    14        8      136    0.003474    0.132028
    15        8      144    0.004401    0.167235
    16        8      152    0.005575    0.211831
    17        8      160    0.007061    0.268320
    18        8      168    0.008944    0.339872
    19       64      232    0.010990    1.043216
    20       56      288    0.010990    1.658643
    21        8      296    0.010168    1.739986
    22        8      304    0.008039    1.804297
    23        8      312    0.006356    1.855146
    24        8      320    0.005026    1.895351
    25        8      328    0.003974    1.927141
    26        8      336    0.003142    1.952277
    27        8      344    0.002484    1.972152
    28       24      368    0.002436    2.030605
    29        8      376    0.002078    2.047227
    30       32      408    0.002436    2.125164
    31        8      416    0.002598    2.145948
    32        8      424    0.003291    2.172273
    33        8      432    0.004168    2.205619
    34        8      440    0.005280    2.247857
    35        8      448    0.006688    2.301358
    36        8      456    0.008471    2.369127
    37        8      464    0.010730    2.454967
    38        8      472    0.013591    2.563697
    39       64      536    0.013657    3.437723
    40       64      600    0.013657    4.311748
    41       64      664    0.013657    5.185773
    42       64      728    0.013657    6.059799
    43       64      792    0.013657    6.933824
    44       64      856    0.013657    7.807849
    45       48      904    0.013657    8.463368
    46        8      912    0.004579    8.500000

 Energy independent setup 01:54:38.990 2002/10/03 GMT -05:00
 delt cpu =     8.1  tot cpu =     8.1  tot wall =    33.1

 Compute solution for E =   15.8000000000 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 = -0.52250367E-04
 i =  2  lval =   3  stpote =  0.66815277E-11
 i =  3  lval =   3  stpote = -0.17356710E-14
 i =  4  lval =   4  stpote = -0.88286868E+01
Asymptotic region to R =        62.1324  in      6 regions
Iter =   1 c.s. =      0.63020066 (a.u)  rmsk=     0.22916527
Iter =   2 c.s. =      1.45703291 (a.u)  rmsk=     0.15108461
Iter =   3 c.s. =      1.45319345 (a.u)  rmsk=     0.00113461
Iter =   4 c.s. =      1.45340386 (a.u)  rmsk=     0.00007523
Iter =   5 c.s. =      1.45340380 (a.u)  rmsk=     0.00000025
Iter =   6 c.s. =      1.45340380 (a.u)  rmsk=     0.00000000
      Final k matrix
     ROW  1
  ( 0.20635661E+00,-0.19530917E+00) ( 0.59824935E+00,-0.65434427E+00)
  ( 0.60822690E-01, 0.19918669E+00) (-0.47964721E-01,-0.41462916E-01)
  (-0.13484089E-01, 0.12403007E-01) ( 0.11394249E-01,-0.46127676E-03)
     ROW  2
  ( 0.15556627E+00,-0.18217515E+00) ( 0.45956226E+00,-0.49141659E+00)
  ( 0.37024449E-01, 0.14922949E+00) (-0.62222594E-01,-0.27751196E-01)
  (-0.11461455E-01, 0.79249329E-02) ( 0.13882334E-01,-0.91395945E-03)
Iter =   6 c.s. =      1.45340380 (a.u)  rmsk=     0.00000000
 End of this energy 02:27:55.161 2002/10/03 GMT -05:00
 delt cpu =   756.2  tot cpu =   764.3  tot wall =  2029.2

**********************************************************************
Copying results to /scratch2/lucchese/tst107665/phiT2T21.idy
**********************************************************************

Thu Oct  3 02:27:56 CDT 2002
771.274u 58.705s 34:12.59 40.4% 0+0k 14136+359io 59pf+0w
[1] 109515
[1]  + Done                   /scratch2/lucchese/tst107665/PhIon.com 25.8 1 >& ${JCnt}P.out

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

rm: No match.

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

  ScatEng 1 25.8

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


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

 Begining timer 02:28:05.883 2002/10/03 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 =  0.25800000E+02 eV (  0.94813217E+00 AU)
 Compute fege potential 02:28:23.522 2002/10/03 GMT -05:00
 delt cpu =     6.7  tot cpu =     6.7  tot wall =    17.6
Thu Oct  3 02:28:23 CDT 2002
6.848u 0.914s 0:18.55 41.7% 0+0k 206+3io 6pf+0w
Thu Oct  3 02:28:23 CDT 2002
6.851u 0.926s 0:18.63 41.7% 0+0k 206+3io 6pf+0w

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

 Begining timer 02:28:24.003 2002/10/03 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) =T2
Form of the Green's function to use (iGrnType) =    -1
Unit for dipole operator (iUDipole) =   48
Maximum l for computed scattering solutions (lna) =    5
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 =    93
Number of partial waves (np) =    36
Number of asymptotic solutions on the right (NAsymR) =     6
Number of asymptotic solutions on the left (NAsymL) =     2
 Number of orthogonality constraints (NOrthUse) =    1

 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) =    5
 Highest l used at large r (lpasym) =   14
 Higest l used in the asymptotic potential (lpzb) =   28

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.000191    0.006110
     2        8       40    0.000204    0.007740
     3        8       48    0.000258    0.009803
     4        8       56    0.000327    0.012418
     5        8       64    0.000414    0.015729
     6        8       72    0.000524    0.019924
     7        8       80    0.000664    0.025237
     8        8       88    0.000841    0.031966
     9        8       96    0.001066    0.040491
    10        8      104    0.001350    0.051288
    11        8      112    0.001710    0.064965
    12        8      120    0.002165    0.082289
    13        8      128    0.002743    0.104233
    14        8      136    0.003474    0.132028
    15        8      144    0.004401    0.167235
    16        8      152    0.005575    0.211831
    17        8      160    0.007061    0.268320
    18        8      168    0.008944    0.339872
    19       64      232    0.010990    1.043216
    20       56      288    0.010990    1.658643
    21        8      296    0.010168    1.739986
    22        8      304    0.008039    1.804297
    23        8      312    0.006356    1.855146
    24        8      320    0.005026    1.895351
    25        8      328    0.003974    1.927141
    26        8      336    0.003142    1.952277
    27        8      344    0.002484    1.972152
    28       24      368    0.002436    2.030605
    29        8      376    0.002078    2.047227
    30       32      408    0.002436    2.125164
    31        8      416    0.002598    2.145948
    32        8      424    0.003291    2.172273
    33        8      432    0.004168    2.205619
    34        8      440    0.005280    2.247857
    35        8      448    0.006688    2.301358
    36        8      456    0.008471    2.369127
    37        8      464    0.010730    2.454967
    38        8      472    0.013591    2.563697
    39       64      536    0.013657    3.437723
    40       64      600    0.013657    4.311748
    41       64      664    0.013657    5.185773
    42       64      728    0.013657    6.059799
    43       64      792    0.013657    6.933824
    44       64      856    0.013657    7.807849
    45       48      904    0.013657    8.463368
    46        8      912    0.004579    8.500000

 Energy independent setup 02:28:58.630 2002/10/03 GMT -05:00
 delt cpu =     8.5  tot cpu =     8.5  tot wall =    34.6

 Compute solution for E =   25.8000000000 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 = -0.38725441E-04
 i =  2  lval =   3  stpote =  0.66815277E-11
 i =  3  lval =   3  stpote = -0.63351769E-14
 i =  4  lval =   4  stpote = -0.88286718E+01
Asymptotic region to R =        50.4732  in      6 regions
Iter =   1 c.s. =      0.27273268 (a.u)  rmsk=     0.15075717
Iter =   2 c.s. =      0.43780284 (a.u)  rmsk=     0.06213520
Iter =   3 c.s. =      0.43657137 (a.u)  rmsk=     0.00040904
Iter =   4 c.s. =      0.43663919 (a.u)  rmsk=     0.00008053
Iter =   5 c.s. =      0.43663939 (a.u)  rmsk=     0.00000007
Iter =   6 c.s. =      0.43663939 (a.u)  rmsk=     0.00000000
      Final k matrix
     ROW  1
  ( 0.98383753E-01,-0.14882572E+00) ( 0.31183220E+00,-0.24804444E+00)
  ( 0.67304902E-01, 0.70379036E-01) (-0.43565045E-01,-0.10163342E-01)
  (-0.18737528E-01, 0.46596986E-02) ( 0.13704043E-01,-0.11852845E-02)
     ROW  2
  ( 0.99193373E-01,-0.21696277E+00) ( 0.32482858E+00,-0.23512117E+00)
  ( 0.56460316E-01, 0.63536198E-01) (-0.87966315E-01, 0.37193262E-02)
  (-0.24922409E-01, 0.96040634E-03) ( 0.26036813E-01,-0.38680615E-02)
Iter =   6 c.s. =      0.43663939 (a.u)  rmsk=     0.00000000
 End of this energy 03:02:15.951 2002/10/03 GMT -05:00
 delt cpu =   749.1  tot cpu =   757.6  tot wall =  2031.9

**********************************************************************
Copying results to /scratch2/lucchese/tst107665/phiT2T21.idy
**********************************************************************

Thu Oct  3 03:02:19 CDT 2002
764.626u 65.877s 34:17.72 40.3% 0+0k 28851+324io 637pf+0w

**********************************************************************
GetCro - Compute cross section from files phiT2T2.idy phiT2T21.idy
**********************************************************************


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

 Begining timer 03:02:29.180 2002/10/03 GMT -05:00
Maximum l to use from k matrices (lmaxa) =    5
Read blms from unit (iuins) =   40
Read k matrices from unit (iukmat) =   60
Print flag (iprnfg) =    0
 Point group from iuins is TD
 From iuins nthd =    1  nphid =    4  nabop =    3
Orientation x  symmetry type T2    1  index in full list  8
Orientation y  symmetry type T2    2  index in full list  9
Orientation z  symmetry type T2    3  index in full list 10
Found     4 energies with     3 components
    0.10000    5.80000   15.80000   25.80000
Kinetic Energy (a.u.)    0.85731335E-01
Photoelectron Energy in eV    0.10000000E+00
Photoelectron Energy a.u.    0.36749309E-02
Photon Energy (eV)    0.14300000E+02
Kinetic Energy (a.u.)    0.65291040E+00
Photoelectron Energy in eV    0.58000000E+01
Photoelectron Energy a.u.    0.21314599E+00
Photon Energy (eV)    0.20000000E+02
Kinetic Energy (a.u.)    0.10776262E+01
Photoelectron Energy in eV    0.15800000E+02
Photoelectron Energy a.u.    0.58063908E+00
Photon Energy (eV)    0.30000000E+02
Kinetic Energy (a.u.)    0.13770491E+01
Photoelectron Energy in eV    0.25800000E+02
Photoelectron Energy a.u.    0.94813217E+00
Photon Energy (eV)    0.40000000E+02

List of symmetries found
Contribution     1  Continuum sym T2     Total State sym T2     Dipole sym x
Contribution     2  Continuum sym T2     Total State sym T2     Dipole sym y
Contribution     3  Continuum sym T2     Total State sym T2     Dipole sym z

     Sigma LENGTH   at all energies
      Eng
    14.3000  0.41142201E+02
    20.0000  0.29382280E+02
    30.0000  0.51788880E+01
    40.0000  0.15298269E+01

     Sigma MIXED    at all energies
      Eng
    14.3000  0.34546208E+02
    20.0000  0.21275475E+02
    30.0000  0.35986198E+01
    40.0000  0.11019365E+01

     Sigma VELOCITY at all energies
      Eng
    14.3000  0.29025028E+02
    20.0000  0.15412925E+02
    30.0000  0.25096968E+01
    40.0000  0.81754694E+00

     Beta LENGTH   at all energies
      Eng
    14.3000  0.65752719E+00
    20.0000  0.59463992E+00
    30.0000  0.50596254E+00
    40.0000  0.49508967E+00

     Beta MIXED    at all energies
      Eng
    14.3000  0.66105319E+00
    20.0000  0.59471998E+00
    30.0000  0.50018815E+00
    40.0000  0.48100173E+00

     Beta VELOCITY at all energies
      Eng
    14.3000  0.66431380E+00
    20.0000  0.59461896E+00
    30.0000  0.49420774E+00
    40.0000  0.46577236E+00

          COMPOSITE CROSS SECTIONS AT ALL ENERGIES
         Energy  SIGMA LEN  SIGMA MIX  SIGMA VEL   BETA LEN   BETA MIX   BETA VEL
EPhi     14.3000    41.1422    34.5462    29.0250     0.6575     0.6611     0.6643
EPhi     20.0000    29.3823    21.2755    15.4129     0.5946     0.5947     0.5946
EPhi     30.0000     5.1789     3.5986     2.5097     0.5060     0.5002     0.4942
EPhi     40.0000     1.5298     1.1019     0.8175     0.4951     0.4810     0.4658
 Calculation Done 03:02:29.675 2002/10/03 GMT -05:00
 delt cpu =     0.2  tot cpu =     0.2  tot wall =     0.5
Thu Oct  3 03:02:29 CDT 2002
0.256u 0.180s 0:03.28 13.1% 0+0k 71+4io 22pf+0w
Thu Oct  3 03:02:29 CDT 2002
5165.816u 449.196s 3:50:59.19 40.5% 0+0k 155661+1628io 3487pf+0w

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


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

 ScatSym     'T2'  # Scattering symmetry of total final state
 ScatContSym 'E'  # 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 =    3
Set    1  has degeneracy     1
Orbital     1  is num     1  type =   1  name - A1    1
Set    2  has degeneracy     1
Orbital     1  is num     2  type =   1  name - A1    1
Set    3  has degeneracy     3
Orbital     1  is num     3  type =   8  name - T2    1
Orbital     2  is num     4  type =   9  name - T2    2
Orbital     3  is num     5  type =  10  name - T2    3
Orbital occupations by degenerate group
    1  A1       occ = 2
    2  A1       occ = 2
    3  T2       occ = 5
The dimension of each irreducable representation is
    A1    (  1)    A2    (  1)    E     (  2)    T1    (  3)    T2    (  3)
Symmetry of the continuum orbital is E
Symmetry of the total state is T2
Spin degeneracy of the total state is =    1
Symmetry of the target state is T2
Spin degeneracy of the target state is =    2
Symmetry of the initial state is A1
Spin degeneracy of the initial state is =    1
Orbital occupations of initial state by degenerate group
    1  A1       occ = 2
    2  A1       occ = 2
    3  T2       occ = 6
 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 =  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
Orb =    5  sym =  5  comp =  1  grp =    3  spin = 1  pup =    0  pdwn =    8
Orb =    6  sym =  5  comp =  2  grp =    3  spin = 1  pup =    0  pdwn =    9
Orb =    7  sym =  5  comp =  3  grp =    3  spin = 1  pup =    0  pdwn =   10
Orb =    8  sym =  5  comp =  1  grp =    3  spin =-1  pup =    5  pdwn =    0
Orb =    9  sym =  5  comp =  2  grp =    3  spin =-1  pup =    6  pdwn =    0
Orb =   10  sym =  5  comp =  3  grp =    3  spin =-1  pup =    7  pdwn =    0
Orb =   11  sym =  3  comp =  1  grp =    4  spin = 1  pup =    0  pdwn =   13
Orb =   12  sym =  3  comp =  2  grp =    4  spin = 1  pup =    0  pdwn =   14
Orb =   13  sym =  3  comp =  1  grp =    4  spin =-1  pup =   11  pdwn =    0
Orb =   14  sym =  3  comp =  2  grp =    4  spin =-1  pup =   12  pdwn =    0
Open shell symmetry types
    1  T2     iele =    5
    2  E      iele =    1
Use only configuration of type T2
 Orb Info
Orb =    1  sym =  5  comp =  1  grp =    1  spin = 1  pup =    0  pdwn =    4
Orb =    2  sym =  5  comp =  2  grp =    1  spin = 1  pup =    0  pdwn =    5
Orb =    3  sym =  5  comp =  3  grp =    1  spin = 1  pup =    0  pdwn =    6
Orb =    4  sym =  5  comp =  1  grp =    1  spin =-1  pup =    1  pdwn =    0
Orb =    5  sym =  5  comp =  2  grp =    1  spin =-1  pup =    2  pdwn =    0
Orb =    6  sym =  5  comp =  3  grp =    1  spin =-1  pup =    3  pdwn =    0
Orb =    7  sym =  3  comp =  1  grp =    2  spin = 1  pup =    0  pdwn =    9
Orb =    8  sym =  3  comp =  2  grp =    2  spin = 1  pup =    0  pdwn =   10
Orb =    9  sym =  3  comp =  1  grp =    2  spin =-1  pup =    7  pdwn =    0
Orb =   10  sym =  3  comp =  2  grp =    2  spin =-1  pup =    8  pdwn =    0
MS2 =    0  SDGN =    1
NumAlpha =    3
List of determinants found
    1:   1.00000   0.00000    1    2    3    4    5    9
    2:   1.00000   0.00000    1    2    3    4    5   10
    3:   1.00000   0.00000    1    2    3    4    6    9
    4:   1.00000   0.00000    1    2    3    4    6   10
    5:   1.00000   0.00000    1    2    3    5    6    9
    6:   1.00000   0.00000    1    2    3    5    6   10
    7:   1.00000   0.00000    1    2    4    5    6    7
    8:   1.00000   0.00000    1    2    4    5    6    8
    9:   1.00000   0.00000    1    3    4    5    6    7
   10:   1.00000   0.00000    1    3    4    5    6    8
   11:   1.00000   0.00000    2    3    4    5    6    7
   12:   1.00000   0.00000    2    3    4    5    6    8
Spin adapted configurations
Configuration    1
    1:   0.70711   0.00000    1    2    3    4    5    9
    2:  -0.70711   0.00000    1    2    4    5    6    7
Configuration    2
    1:   0.70711   0.00000    1    2    3    4    5   10
    2:  -0.70711   0.00000    1    2    4    5    6    8
Configuration    3
    1:   0.70711   0.00000    1    2    3    4    6    9
    2:  -0.70711   0.00000    1    3    4    5    6    7
Configuration    4
    1:   0.70711   0.00000    1    2    3    4    6   10
    2:  -0.70711   0.00000    1    3    4    5    6    8
Configuration    5
    1:   0.70711   0.00000    1    2    3    5    6    9
    2:  -0.70711   0.00000    2    3    4    5    6    7
Configuration    6
    1:   0.70711   0.00000    1    2    3    5    6   10
    2:  -0.70711   0.00000    2    3    4    5    6    8
 Each irreducable representation is present the number of times indicated
    T1    (  1)
    T2    (  1)

 representation T2     component     1  fun    1
Symmeterized Function
    1:  -0.35355   0.00000    1    2    3    5    6    9
    2:   0.61237   0.00000    1    2    3    5    6   10
    3:   0.35355   0.00000    2    3    4    5    6    7
    4:  -0.61237   0.00000    2    3    4    5    6    8

 representation T2     component     2  fun    1
Symmeterized Function
    1:   0.35355   0.00000    1    2    3    4    6    9
    2:   0.61237   0.00000    1    2    3    4    6   10
    3:  -0.35355   0.00000    1    3    4    5    6    7
    4:  -0.61237   0.00000    1    3    4    5    6    8

 representation T2     component     3  fun    1
Symmeterized Function
    1:   0.70711   0.00000    1    2    3    4    5    9
    2:  -0.70711   0.00000    1    2    4    5    6    7
Open shell symmetry types
    1  T2     iele =    5
Use only configuration of type T2
 Orb Info
Orb =    1  sym =  5  comp =  1  grp =    1  spin = 1  pup =    0  pdwn =    4
Orb =    2  sym =  5  comp =  2  grp =    1  spin = 1  pup =    0  pdwn =    5
Orb =    3  sym =  5  comp =  3  grp =    1  spin = 1  pup =    0  pdwn =    6
Orb =    4  sym =  5  comp =  1  grp =    1  spin =-1  pup =    1  pdwn =    0
Orb =    5  sym =  5  comp =  2  grp =    1  spin =-1  pup =    2  pdwn =    0
Orb =    6  sym =  5  comp =  3  grp =    1  spin =-1  pup =    3  pdwn =    0
MS2 =    1  SDGN =    2
NumAlpha =    3
List of determinants found
    1:   1.00000   0.00000    1    2    3    4    5
    2:   1.00000   0.00000    1    2    3    4    6
    3:   1.00000   0.00000    1    2    3    5    6
Spin adapted configurations
Configuration    1
    1:   1.00000   0.00000    1    2    3    4    5
Configuration    2
    1:   1.00000   0.00000    1    2    3    4    6
Configuration    3
    1:   1.00000   0.00000    1    2    3    5    6
 Each irreducable representation is present the number of times indicated
    T2    (  1)

 representation T2     component     1  fun    1
Symmeterized Function
    1:   1.00000   0.00000    1    2    3    5    6

 representation T2     component     2  fun    1
Symmeterized Function
    1:  -1.00000   0.00000    1    2    3    4    6

 representation T2     component     3  fun    1
Symmeterized Function
    1:   1.00000   0.00000    1    2    3    4    5
 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 =  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
Orb =    5  sym =  5  comp =  1  grp =    3  spin = 1  pup =    0  pdwn =    8
Orb =    6  sym =  5  comp =  2  grp =    3  spin = 1  pup =    0  pdwn =    9
Orb =    7  sym =  5  comp =  3  grp =    3  spin = 1  pup =    0  pdwn =   10
Orb =    8  sym =  5  comp =  1  grp =    3  spin =-1  pup =    5  pdwn =    0
Orb =    9  sym =  5  comp =  2  grp =    3  spin =-1  pup =    6  pdwn =    0
Orb =   10  sym =  5  comp =  3  grp =    3  spin =-1  pup =    7  pdwn =    0
Orb =   11  sym =  3  comp =  1  grp =    4  spin = 1  pup =    0  pdwn =   13
Orb =   12  sym =  3  comp =  2  grp =    4  spin = 1  pup =    0  pdwn =   14
Orb =   13  sym =  3  comp =  1  grp =    4  spin =-1  pup =   11  pdwn =    0
Orb =   14  sym =  3  comp =  2  grp =    4  spin =-1  pup =   12  pdwn =    0
Direct product basis set
Direct product basis function
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    9   10   13
    2:   0.70711   0.00000    1    2    3    4    6    7    8    9   10   11
Direct product basis function
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    9   10   14
    2:   0.70711   0.00000    1    2    3    4    6    7    8    9   10   12
Direct product basis function
    1:   0.70711   0.00000    1    2    3    4    5    6    7    8   10   13
    2:  -0.70711   0.00000    1    2    3    4    5    7    8    9   10   11
Direct product basis function
    1:   0.70711   0.00000    1    2    3    4    5    6    7    8   10   14
    2:  -0.70711   0.00000    1    2    3    4    5    7    8    9   10   12
Direct product basis function
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   13
    2:   0.70711   0.00000    1    2    3    4    5    6    8    9   10   11
Direct product basis function
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   14
    2:   0.70711   0.00000    1    2    3    4    5    6    8    9   10   12
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:  -0.35355   0.00000    1    2    3    4    5    6    7    9   10   13
    2:   0.61237   0.00000    1    2    3    4    5    6    7    9   10   14
    3:   0.35355   0.00000    1    2    3    4    6    7    8    9   10   11
    4:  -0.61237   0.00000    1    2    3    4    6    7    8    9   10   12
Configuration     2
    1:   0.35355   0.00000    1    2    3    4    5    6    7    8   10   13
    2:   0.61237   0.00000    1    2    3    4    5    6    7    8   10   14
    3:  -0.35355   0.00000    1    2    3    4    5    7    8    9   10   11
    4:  -0.61237   0.00000    1    2    3    4    5    7    8    9   10   12
Configuration     3
    1:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   13
    2:  -0.70711   0.00000    1    2    3    4    5    6    8    9   10   11
Formulas between wave function     1 and     1
    1:    0.250000000    0.000000000  <   11|   11>
    2:   -0.433012702    0.000000000  <   11|   12>
    3:   -0.433012702    0.000000000  <   12|   11>
    4:    0.750000000    0.000000000  <   12|   12>
    5:    0.500000000    0.000000000  <    1,   11|    1,   11>
    6:   -0.866025404    0.000000000  <    1,   11|    1,   12>
    7:   -0.250000000    0.000000000  <    1,   11|   11,    1>
    8:    0.433012702    0.000000000  <    1,   11|   12,    1>
    9:   -0.866025404    0.000000000  <    1,   12|    1,   11>
   10:    1.500000000    0.000000000  <    1,   12|    1,   12>
   11:    0.433012702    0.000000000  <    1,   12|   11,    1>
   12:   -0.750000000    0.000000000  <    1,   12|   12,    1>
   13:    0.500000000    0.000000000  <    3,   11|    3,   11>
   14:   -0.866025404    0.000000000  <    3,   11|    3,   12>
   15:   -0.250000000    0.000000000  <    3,   11|   11,    3>
   16:    0.433012702    0.000000000  <    3,   11|   12,    3>
   17:   -0.866025404    0.000000000  <    3,   12|    3,   11>
   18:    1.500000000    0.000000000  <    3,   12|    3,   12>
   19:    0.433012702    0.000000000  <    3,   12|   11,    3>
   20:   -0.750000000    0.000000000  <    3,   12|   12,    3>
   21:    0.250000000    0.000000000  <    5,   11|    5,   11>
   22:   -0.433012702    0.000000000  <    5,   11|    5,   12>
   23:    0.250000000    0.000000000  <    5,   11|   11,    5>
   24:   -0.433012702    0.000000000  <    5,   11|   12,    5>
   25:   -0.433012702    0.000000000  <    5,   12|    5,   11>
   26:    0.750000000    0.000000000  <    5,   12|    5,   12>
   27:   -0.433012702    0.000000000  <    5,   12|   11,    5>
   28:    0.750000000    0.000000000  <    5,   12|   12,    5>
   29:    0.500000000    0.000000000  <    6,   11|    6,   11>
   30:   -0.866025404    0.000000000  <    6,   11|    6,   12>
   31:   -0.250000000    0.000000000  <    6,   11|   11,    6>
   32:    0.433012702    0.000000000  <    6,   11|   12,    6>
   33:   -0.866025404    0.000000000  <    6,   12|    6,   11>
   34:    1.500000000    0.000000000  <    6,   12|    6,   12>
   35:    0.433012702    0.000000000  <    6,   12|   11,    6>
   36:   -0.750000000    0.000000000  <    6,   12|   12,    6>
   37:    0.500000000    0.000000000  <    7,   11|    7,   11>
   38:   -0.866025404    0.000000000  <    7,   11|    7,   12>
   39:   -0.250000000    0.000000000  <    7,   11|   11,    7>
   40:    0.433012702    0.000000000  <    7,   11|   12,    7>
   41:   -0.866025404    0.000000000  <    7,   12|    7,   11>
   42:    1.500000000    0.000000000  <    7,   12|    7,   12>
   43:    0.433012702    0.000000000  <    7,   12|   11,    7>
   44:   -0.750000000    0.000000000  <    7,   12|   12,    7>

Reduced formula list
    1    1    2    1    1    1 -0.1000000000E+01
    1    1    2    2    1    1 -0.1000000000E+01
    1    1    1    3    1    1  0.8333333336E-01
    1    2    1    3    1    1  0.4330127019E+00
    1    1    2    3    1    1 -0.5000000000E+00
    1    2    2    3    1    1 -0.8660254038E+00
    2    1    1    3    1    1  0.4330127019E+00
    2    2    1    3    1    1 -0.7500000000E+00
    2    1    2    3    1    1 -0.8660254038E+00
    2    2    2    3    1    1  0.1500000000E+01
    1    1    1    3    2    2  0.3333333334E+00
    1    1    2    3    2    2 -0.1000000000E+01
    1    1    1    3    3    3  0.3333333334E+00
    1    1    2    3    3    3 -0.1000000000E+01
Direct product Configuration Cont sym =    1  Targ sym =    1
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    9   10   13
    2:   0.70711   0.00000    1    2    3    4    6    7    8    9   10   11
Direct product Configuration Cont sym =    2  Targ sym =    1
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    9   10   14
    2:   0.70711   0.00000    1    2    3    4    6    7    8    9   10   12
Direct product Configuration Cont sym =    1  Targ sym =    2
    1:   0.70711   0.00000    1    2    3    4    5    6    7    8   10   13
    2:  -0.70711   0.00000    1    2    3    4    5    7    8    9   10   11
Direct product Configuration Cont sym =    2  Targ sym =    2
    1:   0.70711   0.00000    1    2    3    4    5    6    7    8   10   14
    2:  -0.70711   0.00000    1    2    3    4    5    7    8    9   10   12
Direct product Configuration Cont sym =    1  Targ sym =    3
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   13
    2:   0.70711   0.00000    1    2    3    4    5    6    8    9   10   11
Direct product Configuration Cont sym =    2  Targ sym =    3
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   14
    2:   0.70711   0.00000    1    2    3    4    5    6    8    9   10   12
Overlap of Direct Product expansion and Symmeterized states
Symmetry of Continuum =    3
Symmetry of target =    5
Symmetry of total states =    5

Total symmetry component =    1

Cont      Target Component
Comp        1               2               3
   1   0.50000000E+00  0.00000000E+00  0.00000000E+00
   2  -0.86602540E+00  0.00000000E+00  0.00000000E+00

Total symmetry component =    2

Cont      Target Component
Comp        1               2               3
   1   0.00000000E+00  0.50000000E+00  0.00000000E+00
   2   0.00000000E+00  0.86602540E+00  0.00000000E+00

Total symmetry component =    3

Cont      Target Component
Comp        1               2               3
   1   0.00000000E+00  0.00000000E+00 -0.10000000E+01
   2   0.00000000E+00  0.00000000E+00  0.00000000E+00
Initial State Configuration
    1:   1.00000   0.00000    1    2    3    4    5    6    7    8    9   10
One electron matrix elements between initial and final states
    1:   -0.707106781    0.000000000  <    5|   11>
    2:    1.224744871    0.000000000  <    5|   12>

Reduced formula list
    1    3    1 -0.7071067812E+00
    2    3    1  0.1224744871E+01
Thu Oct  3 03:02:32 CDT 2002
0.268u 0.178s 0:02.00 21.5% 0+0k 47+19io 29pf+0w

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

 Begining timer 03:02:32.989 2002/10/03 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) =    2
Symmetry of the continuum orbital (iContSym) =     3 or E
Symmetry of total final state (iTotalSym) =     5 or T2
Symmetry of the initial state (iInitSym) =     1 or A1
The dimension of each irreducable representation is
    A1    (  1)    A2    (  1)    E     (  2)    T1    (  3)    T2    (  3)
In the product of the symmetry types T2    A1
 Each irreducable representation is present the number of times indicated
    T2    (  1)
In the product of the symmetry types T2    A1
 Each irreducable representation is present the number of times indicated
    T2    (  1)
In the product of the symmetry types T2    A1
 Each irreducable representation is present the number of times indicated
    T2    (  1)
Irreducible representation containing the dipole operator is T2
Number of different dipole operators in this representation is     1
In the product of the symmetry types T2    A1
 Each irreducable representation is present the number of times indicated
    T2    (  1)
Vector of the total symmetry
ie =    1  ij =    1
    1 (  0.10000000E+01,  0.00000000E+00)
    2 (  0.00000000E+00,  0.00000000E+00)
    3 (  0.00000000E+00,  0.00000000E+00)
Vector of the total symmetry
ie =    2  ij =    1
    1 (  0.00000000E+00,  0.00000000E+00)
    2 (  0.10000000E+01,  0.00000000E+00)
    3 (  0.00000000E+00,  0.00000000E+00)
Vector of the total symmetry
ie =    3  ij =    1
    1 (  0.00000000E+00,  0.00000000E+00)
    2 (  0.00000000E+00,  0.00000000E+00)
    3 (  0.10000000E+01,  0.00000000E+00)
Component Dipole Op Sym =  1 goes to Total Sym component   1 phase = 1.0
Component Dipole Op Sym =  2 goes to Total Sym component   2 phase = 1.0
Component Dipole Op Sym =  3 goes to Total Sym component   3 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
sym comp =  2  phase = 1.0  operator type(s) =    2
sym comp =  3  phase = 1.0  operator type(s) =    3

Formula for dipole operator

Dipole operator sym comp 1  index =    1
  1  Cont comp  1  Orb  3  (xyz) = 1  Coef =  -0.7071067812
  2  Cont comp  2  Orb  3  (xyz) = 1  Coef =   1.2247448710
Symmetry type to write out (SymTyp) =E
 Compute final expansions 03:04:10.594 2002/10/03 GMT -05:00
 delt cpu =    43.0  tot cpu =    43.0  tot wall =    97.6
Thu Oct  3 03:04:10 CDT 2002
43.087u 0.498s 1:38.38 44.2% 0+0k 103+5io 9pf+0w

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


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

 Begining timer 03:04:12.274 2002/10/03 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 03:04:24.020 2002/10/03 GMT -05:00
 delt cpu =     4.1  tot cpu =     4.1  tot wall =    11.7
Thu Oct  3 03:04:24 CDT 2002
4.178u 0.753s 0:13.18 37.3% 0+0k 180+4io 23pf+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 03:04:25.051 2002/10/03 GMT -05:00
 vasymp =  0.90000000E+01 facnorm =  0.10000000E+01
 Electronic part 03:04:31.273 2002/10/03 GMT -05:00
 delt cpu =     2.1  tot cpu =     2.1  tot wall =     6.2
 Nuclear part 03:04:35.305 2002/10/03 GMT -05:00
 delt cpu =     1.3  tot cpu =     3.4  tot wall =    10.3
Thu Oct  3 03:04:35 CDT 2002
7.618u 1.464s 0:24.30 37.3% 0+0k 296+8io 40pf+0w
Thu Oct  3 03:04:35 CDT 2002
7.644u 1.520s 0:24.84 36.8% 0+0k 314+8io 49pf+0w

**********************************************************************
PhIonM - Compute photoionization cross sections at the energies 0.1 5.8 15.8 25.8
**********************************************************************

[1] 110473
[1]  + Done                   /scratch2/lucchese/tst107665/PhIon.com 0.1 1 >& ${JCnt}P.out

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

rm: No match.

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

  ScatEng 1 0.1

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


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

 Begining timer 03:04:38.792 2002/10/03 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+00 eV (  0.36749309E-02 AU)
 Compute fege potential 03:04:58.498 2002/10/03 GMT -05:00
 delt cpu =     6.8  tot cpu =     6.8  tot wall =    19.7
Thu Oct  3 03:04:58 CDT 2002
6.969u 1.036s 0:20.79 38.4% 0+0k 110+2io 8pf+0w
Thu Oct  3 03:04:58 CDT 2002
6.973u 1.055s 0:20.88 38.4% 0+0k 111+2io 9pf+0w

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

 Begining timer 03:05:00.181 2002/10/03 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) =E
Form of the Green's function to use (iGrnType) =    -1
Unit for dipole operator (iUDipole) =   48
Maximum l for computed scattering solutions (lna) =    5
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 =    93
Number of partial waves (np) =    21
Number of asymptotic solutions on the right (NAsymR) =     3
Number of asymptotic solutions on the left (NAsymL) =     2
 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) =    5
 Highest l used at large r (lpasym) =   14
 Higest l used in the asymptotic potential (lpzb) =   28

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.000191    0.006110
     2        8       40    0.000204    0.007740
     3        8       48    0.000258    0.009803
     4        8       56    0.000327    0.012418
     5        8       64    0.000414    0.015729
     6        8       72    0.000524    0.019924
     7        8       80    0.000664    0.025237
     8        8       88    0.000841    0.031966
     9        8       96    0.001066    0.040491
    10        8      104    0.001350    0.051288
    11        8      112    0.001710    0.064965
    12        8      120    0.002165    0.082289
    13        8      128    0.002743    0.104233
    14        8      136    0.003474    0.132028
    15        8      144    0.004401    0.167235
    16        8      152    0.005575    0.211831
    17        8      160    0.007061    0.268320
    18        8      168    0.008944    0.339872
    19       64      232    0.010990    1.043216
    20       56      288    0.010990    1.658643
    21        8      296    0.010168    1.739986
    22        8      304    0.008039    1.804297
    23        8      312    0.006356    1.855146
    24        8      320    0.005026    1.895351
    25        8      328    0.003974    1.927141
    26        8      336    0.003142    1.952277
    27        8      344    0.002484    1.972152
    28       24      368    0.002436    2.030605
    29        8      376    0.002078    2.047227
    30       32      408    0.002436    2.125164
    31        8      416    0.002598    2.145948
    32        8      424    0.003291    2.172273
    33        8      432    0.004168    2.205619
    34        8      440    0.005280    2.247857
    35        8      448    0.006688    2.301358
    36        8      456    0.008471    2.369127
    37        8      464    0.010730    2.454967
    38        8      472    0.013591    2.563697
    39       64      536    0.013657    3.437723
    40       64      600    0.013657    4.311748
    41       64      664    0.013657    5.185773
    42       64      728    0.013657    6.059799
    43       64      792    0.013657    6.933824
    44       64      856    0.013657    7.807849
    45       48      904    0.013657    8.463368
    46        8      912    0.004579    8.500000

 Energy independent setup 03:05:24.519 2002/10/03 GMT -05:00
 delt cpu =     7.1  tot cpu =     7.1  tot wall =    24.3

 Compute solution for E =    0.1000000000 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 = -0.11517141E-03
 i =  2  lval =   3  stpote =  0.66948444E-11
 i =  3  lval =   3  stpote =  0.29396066E-15
 i =  4  lval =   4  stpote = -0.88287568E+01
Asymptotic region to R =       252.9478  in      3 regions
Iter =   1 c.s. =      8.38193708 (a.u)  rmsk=     1.18194311
Iter =   2 c.s. =      6.13224498 (a.u)  rmsk=     0.22017047
Iter =   3 c.s. =      6.12288718 (a.u)  rmsk=     0.00078880
Iter =   4 c.s. =      6.12284794 (a.u)  rmsk=     0.00000331
Iter =   5 c.s. =      6.12284793 (a.u)  rmsk=     0.00000000
Iter =   6 c.s. =      6.12284793 (a.u)  rmsk=     0.00000000
      Final k matrix
     ROW  1
  ( 0.21689877E+01,-0.29714470E+00) ( 0.15865731E-01, 0.40457582E-02)
  ( 0.94454159E-03,-0.14791878E-03)
     ROW  2
  ( 0.11424578E+01,-0.15651376E+00) ( 0.80694620E-02, 0.21308736E-02)
  ( 0.47434283E-03,-0.77611979E-04)
Iter =   6 c.s. =      6.12284793 (a.u)  rmsk=     0.00000000
 End of this energy 03:22:56.681 2002/10/03 GMT -05:00
 delt cpu =   378.4  tot cpu =   385.5  tot wall =  1076.5

**********************************************************************
Copying results to /scratch2/lucchese/tst107665/phiT2E1.idy
**********************************************************************

Thu Oct  3 03:22:58 CDT 2002
392.647u 36.406s 18:22.00 38.9% 0+0k 15704+167io 236pf+0w
[1] 110098
[1]  + Done                   /scratch2/lucchese/tst107665/PhIon.com 5.8 1 >& ${JCnt}P.out

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

rm: No match.

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

  ScatEng 1 5.8

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


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

 Begining timer 03:23:12.832 2002/10/03 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 =  0.58000000E+01 eV (  0.21314599E+00 AU)
 Compute fege potential 03:23:30.894 2002/10/03 GMT -05:00
 delt cpu =     6.8  tot cpu =     6.8  tot wall =    18.1
Thu Oct  3 03:23:31 CDT 2002
6.868u 0.900s 0:19.15 40.5% 0+0k 209+2io 8pf+0w
Thu Oct  3 03:23:31 CDT 2002
6.872u 0.913s 0:19.22 40.4% 0+0k 210+2io 8pf+0w

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

 Begining timer 03:23:32.211 2002/10/03 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) =E
Form of the Green's function to use (iGrnType) =    -1
Unit for dipole operator (iUDipole) =   48
Maximum l for computed scattering solutions (lna) =    5
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 =    93
Number of partial waves (np) =    21
Number of asymptotic solutions on the right (NAsymR) =     3
Number of asymptotic solutions on the left (NAsymL) =     2
 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) =    5
 Highest l used at large r (lpasym) =   14
 Higest l used in the asymptotic potential (lpzb) =   28

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.000191    0.006110
     2        8       40    0.000204    0.007740
     3        8       48    0.000258    0.009803
     4        8       56    0.000327    0.012418
     5        8       64    0.000414    0.015729
     6        8       72    0.000524    0.019924
     7        8       80    0.000664    0.025237
     8        8       88    0.000841    0.031966
     9        8       96    0.001066    0.040491
    10        8      104    0.001350    0.051288
    11        8      112    0.001710    0.064965
    12        8      120    0.002165    0.082289
    13        8      128    0.002743    0.104233
    14        8      136    0.003474    0.132028
    15        8      144    0.004401    0.167235
    16        8      152    0.005575    0.211831
    17        8      160    0.007061    0.268320
    18        8      168    0.008944    0.339872
    19       64      232    0.010990    1.043216
    20       56      288    0.010990    1.658643
    21        8      296    0.010168    1.739986
    22        8      304    0.008039    1.804297
    23        8      312    0.006356    1.855146
    24        8      320    0.005026    1.895351
    25        8      328    0.003974    1.927141
    26        8      336    0.003142    1.952277
    27        8      344    0.002484    1.972152
    28       24      368    0.002436    2.030605
    29        8      376    0.002078    2.047227
    30       32      408    0.002436    2.125164
    31        8      416    0.002598    2.145948
    32        8      424    0.003291    2.172273
    33        8      432    0.004168    2.205619
    34        8      440    0.005280    2.247857
    35        8      448    0.006688    2.301358
    36        8      456    0.008471    2.369127
    37        8      464    0.010730    2.454967
    38        8      472    0.013591    2.563697
    39       64      536    0.013657    3.437723
    40       64      600    0.013657    4.311748
    41       64      664    0.013657    5.185773
    42       64      728    0.013657    6.059799
    43       64      792    0.013657    6.933824
    44       64      856    0.013657    7.807849
    45       48      904    0.013657    8.463368
    46        8      912    0.004579    8.500000

 Energy independent setup 03:23:55.340 2002/10/03 GMT -05:00
 delt cpu =     6.6  tot cpu =     6.6  tot wall =    23.1

 Compute solution for E =    5.8000000000 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 = -0.80170515E-04
 i =  2  lval =   3  stpote =  0.66796633E-11
 i =  3  lval =   3  stpote = -0.57242170E-15
 i =  4  lval =   4  stpote = -0.88287179E+01
Asymptotic region to R =        82.2407  in      5 regions
Iter =   1 c.s. =      6.04666587 (a.u)  rmsk=     1.00388129
Iter =   2 c.s. =      5.66263531 (a.u)  rmsk=     0.19051801
Iter =   3 c.s. =      5.66049467 (a.u)  rmsk=     0.00052019
Iter =   4 c.s. =      5.66048451 (a.u)  rmsk=     0.00000109
Iter =   5 c.s. =      5.66048451 (a.u)  rmsk=     0.00000000
Iter =   6 c.s. =      5.66048451 (a.u)  rmsk=     0.00000000
      Final k matrix
     ROW  1
  ( 0.19280480E+01,-0.52391903E+00) ( 0.72974078E-01,-0.23494156E-01)
  ( 0.14643166E-01,-0.66653021E-02)
     ROW  2
  ( 0.12433954E+01,-0.33784302E+00) ( 0.44635516E-01,-0.15151451E-01)
  ( 0.88189404E-02,-0.42838171E-02)
Iter =   6 c.s. =      5.66048451 (a.u)  rmsk=     0.00000000
 End of this energy 03:39:57.003 2002/10/03 GMT -05:00
 delt cpu =   348.3  tot cpu =   355.0  tot wall =   984.8

**********************************************************************
Copying results to /scratch2/lucchese/tst107665/phiT2E1.idy
**********************************************************************

Thu Oct  3 03:39:57 CDT 2002
362.027u 30.450s 16:48.35 38.9% 0+0k 15481+106io 89pf+0w
[1] 111185
[1]  + Done                   /scratch2/lucchese/tst107665/PhIon.com 15.8 1 >& ${JCnt}P.out

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

rm: No match.

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

  ScatEng 1 15.8

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


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

 Begining timer 03:40:03.893 2002/10/03 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 =  0.15800000E+02 eV (  0.58063908E+00 AU)
 Compute fege potential 03:40:22.388 2002/10/03 GMT -05:00
 delt cpu =     6.8  tot cpu =     6.8  tot wall =    18.5
Thu Oct  3 03:40:22 CDT 2002
6.933u 1.022s 0:19.53 40.7% 0+0k 209+2io 8pf+0w
Thu Oct  3 03:40:22 CDT 2002
6.937u 1.037s 0:19.65 40.5% 0+0k 210+2io 9pf+0w

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

 Begining timer 03:40:23.870 2002/10/03 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) =E
Form of the Green's function to use (iGrnType) =    -1
Unit for dipole operator (iUDipole) =   48
Maximum l for computed scattering solutions (lna) =    5
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 =    93
Number of partial waves (np) =    21
Number of asymptotic solutions on the right (NAsymR) =     3
Number of asymptotic solutions on the left (NAsymL) =     2
 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) =    5
 Highest l used at large r (lpasym) =   14
 Higest l used in the asymptotic potential (lpzb) =   28

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.000191    0.006110
     2        8       40    0.000204    0.007740
     3        8       48    0.000258    0.009803
     4        8       56    0.000327    0.012418
     5        8       64    0.000414    0.015729
     6        8       72    0.000524    0.019924
     7        8       80    0.000664    0.025237
     8        8       88    0.000841    0.031966
     9        8       96    0.001066    0.040491
    10        8      104    0.001350    0.051288
    11        8      112    0.001710    0.064965
    12        8      120    0.002165    0.082289
    13        8      128    0.002743    0.104233
    14        8      136    0.003474    0.132028
    15        8      144    0.004401    0.167235
    16        8      152    0.005575    0.211831
    17        8      160    0.007061    0.268320
    18        8      168    0.008944    0.339872
    19       64      232    0.010990    1.043216
    20       56      288    0.010990    1.658643
    21        8      296    0.010168    1.739986
    22        8      304    0.008039    1.804297
    23        8      312    0.006356    1.855146
    24        8      320    0.005026    1.895351
    25        8      328    0.003974    1.927141
    26        8      336    0.003142    1.952277
    27        8      344    0.002484    1.972152
    28       24      368    0.002436    2.030605
    29        8      376    0.002078    2.047227
    30       32      408    0.002436    2.125164
    31        8      416    0.002598    2.145948
    32        8      424    0.003291    2.172273
    33        8      432    0.004168    2.205619
    34        8      440    0.005280    2.247857
    35        8      448    0.006688    2.301358
    36        8      456    0.008471    2.369127
    37        8      464    0.010730    2.454967
    38        8      472    0.013591    2.563697
    39       64      536    0.013657    3.437723
    40       64      600    0.013657    4.311748
    41       64      664    0.013657    5.185773
    42       64      728    0.013657    6.059799
    43       64      792    0.013657    6.933824
    44       64      856    0.013657    7.807849
    45       48      904    0.013657    8.463368
    46        8      912    0.004579    8.500000

 Energy independent setup 03:40:49.401 2002/10/03 GMT -05:00
 delt cpu =     7.0  tot cpu =     7.0  tot wall =    25.5

 Compute solution for E =   15.8000000000 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 = -0.52250367E-04
 i =  2  lval =   3  stpote =  0.66815277E-11
 i =  3  lval =   3  stpote = -0.17356710E-14
 i =  4  lval =   4  stpote = -0.88286868E+01
Asymptotic region to R =        62.1324  in      6 regions
Iter =   1 c.s. =      1.85976781 (a.u)  rmsk=     0.55674168
Iter =   2 c.s. =      2.04931148 (a.u)  rmsk=     0.08949807
Iter =   3 c.s. =      2.04979272 (a.u)  rmsk=     0.00019399
Iter =   4 c.s. =      2.04979226 (a.u)  rmsk=     0.00000018
Iter =   5 c.s. =      2.04979226 (a.u)  rmsk=     0.00000000
      Final k matrix
     ROW  1
  ( 0.95420687E+00,-0.37237610E+00) ( 0.72606236E-01,-0.30689308E-01)
  ( 0.29428016E-01,-0.10518992E-01)
     ROW  2
  ( 0.92577276E+00,-0.36110942E+00) ( 0.65258862E-01,-0.29643021E-01)
  ( 0.27065003E-01,-0.10110898E-01)
Iter =   5 c.s. =      2.04979226 (a.u)  rmsk=     0.00000000
 End of this energy 03:54:18.990 2002/10/03 GMT -05:00
 delt cpu =   320.1  tot cpu =   327.1  tot wall =   835.1

**********************************************************************
Copying results to /scratch2/lucchese/tst107665/phiT2E1.idy
**********************************************************************

Thu Oct  3 03:54:19 CDT 2002
334.178u 27.750s 14:19.41 42.1% 0+0k 7640+164io 87pf+0w
[1] 111463
[1]  + Done                   /scratch2/lucchese/tst107665/PhIon.com 25.8 1 >& ${JCnt}P.out

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

rm: No match.

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

  ScatEng 1 25.8

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


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

 Begining timer 03:54:32.471 2002/10/03 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 =  0.25800000E+02 eV (  0.94813217E+00 AU)
 Compute fege potential 03:54:49.396 2002/10/03 GMT -05:00
 delt cpu =     7.0  tot cpu =     7.0  tot wall =    16.9
Thu Oct  3 03:54:49 CDT 2002
7.149u 1.152s 0:17.76 46.6% 0+0k 206+2io 6pf+0w
Thu Oct  3 03:54:49 CDT 2002
7.152u 1.164s 0:17.78 46.7% 0+0k 206+2io 6pf+0w

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

 Begining timer 03:54:49.731 2002/10/03 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) =E
Form of the Green's function to use (iGrnType) =    -1
Unit for dipole operator (iUDipole) =   48
Maximum l for computed scattering solutions (lna) =    5
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 =    93
Number of partial waves (np) =    21
Number of asymptotic solutions on the right (NAsymR) =     3
Number of asymptotic solutions on the left (NAsymL) =     2
 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) =    5
 Highest l used at large r (lpasym) =   14
 Higest l used in the asymptotic potential (lpzb) =   28

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.000191    0.006110
     2        8       40    0.000204    0.007740
     3        8       48    0.000258    0.009803
     4        8       56    0.000327    0.012418
     5        8       64    0.000414    0.015729
     6        8       72    0.000524    0.019924
     7        8       80    0.000664    0.025237
     8        8       88    0.000841    0.031966
     9        8       96    0.001066    0.040491
    10        8      104    0.001350    0.051288
    11        8      112    0.001710    0.064965
    12        8      120    0.002165    0.082289
    13        8      128    0.002743    0.104233
    14        8      136    0.003474    0.132028
    15        8      144    0.004401    0.167235
    16        8      152    0.005575    0.211831
    17        8      160    0.007061    0.268320
    18        8      168    0.008944    0.339872
    19       64      232    0.010990    1.043216
    20       56      288    0.010990    1.658643
    21        8      296    0.010168    1.739986
    22        8      304    0.008039    1.804297
    23        8      312    0.006356    1.855146
    24        8      320    0.005026    1.895351
    25        8      328    0.003974    1.927141
    26        8      336    0.003142    1.952277
    27        8      344    0.002484    1.972152
    28       24      368    0.002436    2.030605
    29        8      376    0.002078    2.047227
    30       32      408    0.002436    2.125164
    31        8      416    0.002598    2.145948
    32        8      424    0.003291    2.172273
    33        8      432    0.004168    2.205619
    34        8      440    0.005280    2.247857
    35        8      448    0.006688    2.301358
    36        8      456    0.008471    2.369127
    37        8      464    0.010730    2.454967
    38        8      472    0.013591    2.563697
    39       64      536    0.013657    3.437723
    40       64      600    0.013657    4.311748
    41       64      664    0.013657    5.185773
    42       64      728    0.013657    6.059799
    43       64      792    0.013657    6.933824
    44       64      856    0.013657    7.807849
    45       48      904    0.013657    8.463368
    46        8      912    0.004579    8.500000

 Energy independent setup 03:55:12.211 2002/10/03 GMT -05:00
 delt cpu =     7.5  tot cpu =     7.5  tot wall =    22.5

 Compute solution for E =   25.8000000000 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 = -0.38725441E-04
 i =  2  lval =   3  stpote =  0.66815277E-11
 i =  3  lval =   3  stpote = -0.63351769E-14
 i =  4  lval =   4  stpote = -0.88286718E+01
Asymptotic region to R =        50.4732  in      6 regions
Iter =   1 c.s. =      0.78282701 (a.u)  rmsk=     0.36120793
Iter =   2 c.s. =      0.87353762 (a.u)  rmsk=     0.04624639
Iter =   3 c.s. =      0.87367447 (a.u)  rmsk=     0.00008587
Iter =   4 c.s. =      0.87367440 (a.u)  rmsk=     0.00000005
Iter =   5 c.s. =      0.87367440 (a.u)  rmsk=     0.00000000
      Final k matrix
     ROW  1
  ( 0.50108828E+00,-0.21556776E+00) ( 0.56062483E-01,-0.20994532E-01)
  ( 0.32245551E-01,-0.73841265E-02)
     ROW  2
  ( 0.68924045E+00,-0.29641781E+00) ( 0.73872953E-01,-0.28744530E-01)
  ( 0.46206809E-01,-0.10146883E-01)
Iter =   5 c.s. =      0.87367440 (a.u)  rmsk=     0.00000000
 End of this energy 04:07:40.734 2002/10/03 GMT -05:00
 delt cpu =   323.4  tot cpu =   330.9  tot wall =   771.0

**********************************************************************
Copying results to /scratch2/lucchese/tst107665/phiT2E1.idy
**********************************************************************

Thu Oct  3 04:07:41 CDT 2002
338.226u 25.696s 13:10.99 46.0% 0+0k 3089+145io 53pf+0w

**********************************************************************
GetCro - Compute cross section from files phiT2E1.idy
**********************************************************************


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

 Begining timer 04:07:46.028 2002/10/03 GMT -05:00
Maximum l to use from k matrices (lmaxa) =    5
Read blms from unit (iuins) =   40
Read k matrices from unit (iukmat) =   60
Print flag (iprnfg) =    0
 Point group from iuins is TD
 From iuins nthd =    1  nphid =    4  nabop =    3
Orientation x  symmetry type T2    1  index in full list  8
Orientation y  symmetry type T2    2  index in full list  9
Orientation z  symmetry type T2    3  index in full list 10
Found     4 energies with     3 components
    0.10000    5.80000   15.80000   25.80000
Kinetic Energy (a.u.)    0.85731335E-01
Photoelectron Energy in eV    0.10000000E+00
Photoelectron Energy a.u.    0.36749309E-02
Photon Energy (eV)    0.14300000E+02
Kinetic Energy (a.u.)    0.65291040E+00
Photoelectron Energy in eV    0.58000000E+01
Photoelectron Energy a.u.    0.21314599E+00
Photon Energy (eV)    0.20000000E+02
Kinetic Energy (a.u.)    0.10776262E+01
Photoelectron Energy in eV    0.15800000E+02
Photoelectron Energy a.u.    0.58063908E+00
Photon Energy (eV)    0.30000000E+02
Kinetic Energy (a.u.)    0.13770491E+01
Photoelectron Energy in eV    0.25800000E+02
Photoelectron Energy a.u.    0.94813217E+00
Photon Energy (eV)    0.40000000E+02

List of symmetries found
Contribution     1  Continuum sym E      Total State sym T2     Dipole sym x
Contribution     2  Continuum sym E      Total State sym T2     Dipole sym y
Contribution     3  Continuum sym E      Total State sym T2     Dipole sym z

     Sigma LENGTH   at all energies
      Eng
    14.3000  0.12936198E+02
    20.0000  0.15091384E+02
    30.0000  0.59812492E+01
    40.0000  0.22817303E+01

     Sigma MIXED    at all energies
      Eng
    14.3000  0.12965932E+02
    20.0000  0.13240585E+02
    30.0000  0.52610961E+01
    40.0000  0.21343242E+01

     Sigma VELOCITY at all energies
      Eng
    14.3000  0.12995736E+02
    20.0000  0.11616810E+02
    30.0000  0.46277854E+01
    40.0000  0.19964894E+01

     Beta LENGTH   at all energies
      Eng
    14.3000  0.56412514E+00
    20.0000  0.59691241E+00
    30.0000  0.63298522E+00
    40.0000  0.65681583E+00

     Beta MIXED    at all energies
      Eng
    14.3000  0.56423783E+00
    20.0000  0.59654974E+00
    30.0000  0.63167079E+00
    40.0000  0.65565973E+00

     Beta VELOCITY at all energies
      Eng
    14.3000  0.56435047E+00
    20.0000  0.59618406E+00
    30.0000  0.63033126E+00
    40.0000  0.65448467E+00

          COMPOSITE CROSS SECTIONS AT ALL ENERGIES
         Energy  SIGMA LEN  SIGMA MIX  SIGMA VEL   BETA LEN   BETA MIX   BETA VEL
EPhi     14.3000    12.9362    12.9659    12.9957     0.5641     0.5642     0.5644
EPhi     20.0000    15.0914    13.2406    11.6168     0.5969     0.5965     0.5962
EPhi     30.0000     5.9812     5.2611     4.6278     0.6330     0.6317     0.6303
EPhi     40.0000     2.2817     2.1343     1.9965     0.6568     0.6557     0.6545
 Calculation Done 04:07:46.418 2002/10/03 GMT -05:00
 delt cpu =     0.2  tot cpu =     0.2  tot wall =     0.4
Thu Oct  3 04:07:46 CDT 2002
0.266u 0.195s 0:01.67 26.9% 0+0k 54+4io 18pf+0w
Thu Oct  3 04:07:46 CDT 2002
6648.126u 588.316s 4:56:15.95 40.7% 0+0k 198731+2280io 5739pf+0w

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


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

 ScatSym     'T2'  # Scattering symmetry of total final state
 ScatContSym 'A1'  # 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 =    3
Set    1  has degeneracy     1
Orbital     1  is num     1  type =   1  name - A1    1
Set    2  has degeneracy     1
Orbital     1  is num     2  type =   1  name - A1    1
Set    3  has degeneracy     3
Orbital     1  is num     3  type =   8  name - T2    1
Orbital     2  is num     4  type =   9  name - T2    2
Orbital     3  is num     5  type =  10  name - T2    3
Orbital occupations by degenerate group
    1  A1       occ = 2
    2  A1       occ = 2
    3  T2       occ = 5
The dimension of each irreducable representation is
    A1    (  1)    A2    (  1)    E     (  2)    T1    (  3)    T2    (  3)
Symmetry of the continuum orbital is A1
Symmetry of the total state is T2
Spin degeneracy of the total state is =    1
Symmetry of the target state is T2
Spin degeneracy of the target state is =    2
Symmetry of the initial state is A1
Spin degeneracy of the initial state is =    1
Orbital occupations of initial state by degenerate group
    1  A1       occ = 2
    2  A1       occ = 2
    3  T2       occ = 6
 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 =  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
Orb =    5  sym =  5  comp =  1  grp =    3  spin = 1  pup =    0  pdwn =    8
Orb =    6  sym =  5  comp =  2  grp =    3  spin = 1  pup =    0  pdwn =    9
Orb =    7  sym =  5  comp =  3  grp =    3  spin = 1  pup =    0  pdwn =   10
Orb =    8  sym =  5  comp =  1  grp =    3  spin =-1  pup =    5  pdwn =    0
Orb =    9  sym =  5  comp =  2  grp =    3  spin =-1  pup =    6  pdwn =    0
Orb =   10  sym =  5  comp =  3  grp =    3  spin =-1  pup =    7  pdwn =    0
Orb =   11  sym =  1  comp =  1  grp =    4  spin = 1  pup =    0  pdwn =   12
Orb =   12  sym =  1  comp =  1  grp =    4  spin =-1  pup =   11  pdwn =    0
Open shell symmetry types
    1  T2     iele =    5
    2  A1     iele =    1
Use only configuration of type T2
 Orb Info
Orb =    1  sym =  5  comp =  1  grp =    1  spin = 1  pup =    0  pdwn =    4
Orb =    2  sym =  5  comp =  2  grp =    1  spin = 1  pup =    0  pdwn =    5
Orb =    3  sym =  5  comp =  3  grp =    1  spin = 1  pup =    0  pdwn =    6
Orb =    4  sym =  5  comp =  1  grp =    1  spin =-1  pup =    1  pdwn =    0
Orb =    5  sym =  5  comp =  2  grp =    1  spin =-1  pup =    2  pdwn =    0
Orb =    6  sym =  5  comp =  3  grp =    1  spin =-1  pup =    3  pdwn =    0
Orb =    7  sym =  1  comp =  1  grp =    2  spin = 1  pup =    0  pdwn =    8
Orb =    8  sym =  1  comp =  1  grp =    2  spin =-1  pup =    7  pdwn =    0
MS2 =    0  SDGN =    1
NumAlpha =    3
List of determinants found
    1:   1.00000   0.00000    1    2    3    4    5    8
    2:   1.00000   0.00000    1    2    3    4    6    8
    3:   1.00000   0.00000    1    2    3    5    6    8
    4:   1.00000   0.00000    1    2    4    5    6    7
    5:   1.00000   0.00000    1    3    4    5    6    7
    6:   1.00000   0.00000    2    3    4    5    6    7
Spin adapted configurations
Configuration    1
    1:   0.70711   0.00000    1    2    3    4    5    8
    2:  -0.70711   0.00000    1    2    4    5    6    7
Configuration    2
    1:   0.70711   0.00000    1    2    3    4    6    8
    2:  -0.70711   0.00000    1    3    4    5    6    7
Configuration    3
    1:   0.70711   0.00000    1    2    3    5    6    8
    2:  -0.70711   0.00000    2    3    4    5    6    7
 Each irreducable representation is present the number of times indicated
    T2    (  1)

 representation T2     component     1  fun    1
Symmeterized Function
    1:   0.70711   0.00000    1    2    3    5    6    8
    2:  -0.70711   0.00000    2    3    4    5    6    7

 representation T2     component     2  fun    1
Symmeterized Function
    1:  -0.70711   0.00000    1    2    3    4    6    8
    2:   0.70711   0.00000    1    3    4    5    6    7

 representation T2     component     3  fun    1
Symmeterized Function
    1:   0.70711   0.00000    1    2    3    4    5    8
    2:  -0.70711   0.00000    1    2    4    5    6    7
Open shell symmetry types
    1  T2     iele =    5
Use only configuration of type T2
 Orb Info
Orb =    1  sym =  5  comp =  1  grp =    1  spin = 1  pup =    0  pdwn =    4
Orb =    2  sym =  5  comp =  2  grp =    1  spin = 1  pup =    0  pdwn =    5
Orb =    3  sym =  5  comp =  3  grp =    1  spin = 1  pup =    0  pdwn =    6
Orb =    4  sym =  5  comp =  1  grp =    1  spin =-1  pup =    1  pdwn =    0
Orb =    5  sym =  5  comp =  2  grp =    1  spin =-1  pup =    2  pdwn =    0
Orb =    6  sym =  5  comp =  3  grp =    1  spin =-1  pup =    3  pdwn =    0
MS2 =    1  SDGN =    2
NumAlpha =    3
List of determinants found
    1:   1.00000   0.00000    1    2    3    4    5
    2:   1.00000   0.00000    1    2    3    4    6
    3:   1.00000   0.00000    1    2    3    5    6
Spin adapted configurations
Configuration    1
    1:   1.00000   0.00000    1    2    3    4    5
Configuration    2
    1:   1.00000   0.00000    1    2    3    4    6
Configuration    3
    1:   1.00000   0.00000    1    2    3    5    6
 Each irreducable representation is present the number of times indicated
    T2    (  1)

 representation T2     component     1  fun    1
Symmeterized Function
    1:   1.00000   0.00000    1    2    3    5    6

 representation T2     component     2  fun    1
Symmeterized Function
    1:  -1.00000   0.00000    1    2    3    4    6

 representation T2     component     3  fun    1
Symmeterized Function
    1:   1.00000   0.00000    1    2    3    4    5
 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 =  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
Orb =    5  sym =  5  comp =  1  grp =    3  spin = 1  pup =    0  pdwn =    8
Orb =    6  sym =  5  comp =  2  grp =    3  spin = 1  pup =    0  pdwn =    9
Orb =    7  sym =  5  comp =  3  grp =    3  spin = 1  pup =    0  pdwn =   10
Orb =    8  sym =  5  comp =  1  grp =    3  spin =-1  pup =    5  pdwn =    0
Orb =    9  sym =  5  comp =  2  grp =    3  spin =-1  pup =    6  pdwn =    0
Orb =   10  sym =  5  comp =  3  grp =    3  spin =-1  pup =    7  pdwn =    0
Orb =   11  sym =  1  comp =  1  grp =    4  spin = 1  pup =    0  pdwn =   12
Orb =   12  sym =  1  comp =  1  grp =    4  spin =-1  pup =   11  pdwn =    0
Direct product basis set
Direct product basis function
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    9   10   12
    2:   0.70711   0.00000    1    2    3    4    6    7    8    9   10   11
Direct product basis function
    1:   0.70711   0.00000    1    2    3    4    5    6    7    8   10   12
    2:  -0.70711   0.00000    1    2    3    4    5    7    8    9   10   11
Direct product basis function
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   12
    2:   0.70711   0.00000    1    2    3    4    5    6    8    9   10   11
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    9   10   12
    2:  -0.70711   0.00000    1    2    3    4    6    7    8    9   10   11
Configuration     2
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8   10   12
    2:   0.70711   0.00000    1    2    3    4    5    7    8    9   10   11
Configuration     3
    1:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   12
    2:  -0.70711   0.00000    1    2    3    4    5    6    8    9   10   11
Formulas between wave function     1 and     1
    1:    1.000000000    0.000000000  <   11|   11>
    2:    2.000000000    0.000000000  <    1,   11|    1,   11>
    3:   -1.000000000    0.000000000  <    1,   11|   11,    1>
    4:    2.000000000    0.000000000  <    3,   11|    3,   11>
    5:   -1.000000000    0.000000000  <    3,   11|   11,    3>
    6:    1.000000000    0.000000000  <    5,   11|    5,   11>
    7:    1.000000000    0.000000000  <    5,   11|   11,    5>
    8:    2.000000000    0.000000000  <    6,   11|    6,   11>
    9:   -1.000000000    0.000000000  <    6,   11|   11,    6>
   10:    2.000000000    0.000000000  <    7,   11|    7,   11>
   11:   -1.000000000    0.000000000  <    7,   11|   11,    7>

Reduced formula list
    1    1    2    1    1    1 -0.1000000000E+01
    1    1    2    2    1    1 -0.1000000000E+01
    1    1    1    3    1    1 -0.6666666666E+00
    1    1    2    3    1    1  0.1000000000E+01
    1    1    1    3    2    2  0.3333333334E+00
    1    1    2    3    2    2 -0.1000000000E+01
    1    1    1    3    3    3  0.3333333334E+00
    1    1    2    3    3    3 -0.1000000000E+01
Direct product Configuration Cont sym =    1  Targ sym =    1
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    9   10   12
    2:   0.70711   0.00000    1    2    3    4    6    7    8    9   10   11
Direct product Configuration Cont sym =    1  Targ sym =    2
    1:   0.70711   0.00000    1    2    3    4    5    6    7    8   10   12
    2:  -0.70711   0.00000    1    2    3    4    5    7    8    9   10   11
Direct product Configuration Cont sym =    1  Targ sym =    3
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   12
    2:   0.70711   0.00000    1    2    3    4    5    6    8    9   10   11
Overlap of Direct Product expansion and Symmeterized states
Symmetry of Continuum =    1
Symmetry of target =    5
Symmetry of total states =    5

Total symmetry component =    1

Cont      Target Component
Comp        1               2               3
   1  -0.10000000E+01  0.00000000E+00  0.00000000E+00

Total symmetry component =    2

Cont      Target Component
Comp        1               2               3
   1   0.00000000E+00 -0.10000000E+01  0.00000000E+00

Total symmetry component =    3

Cont      Target Component
Comp        1               2               3
   1   0.00000000E+00  0.00000000E+00 -0.10000000E+01
Initial State Configuration
    1:   1.00000   0.00000    1    2    3    4    5    6    7    8    9   10
One electron matrix elements between initial and final states
    1:    1.414213562    0.000000000  <    5|   11>

Reduced formula list
    1    3    1  0.1414213562E+01
Thu Oct  3 04:07:48 CDT 2002
0.239u 0.202s 0:01.37 31.3% 0+0k 34+19io 21pf+0w

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

 Begining timer 04:07:48.891 2002/10/03 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 A1
Symmetry of total final state (iTotalSym) =     5 or T2
Symmetry of the initial state (iInitSym) =     1 or A1
The dimension of each irreducable representation is
    A1    (  1)    A2    (  1)    E     (  2)    T1    (  3)    T2    (  3)
In the product of the symmetry types T2    A1
 Each irreducable representation is present the number of times indicated
    T2    (  1)
In the product of the symmetry types T2    A1
 Each irreducable representation is present the number of times indicated
    T2    (  1)
In the product of the symmetry types T2    A1
 Each irreducable representation is present the number of times indicated
    T2    (  1)
Irreducible representation containing the dipole operator is T2
Number of different dipole operators in this representation is     1
In the product of the symmetry types T2    A1
 Each irreducable representation is present the number of times indicated
    T2    (  1)
Vector of the total symmetry
ie =    1  ij =    1
    1 (  0.10000000E+01,  0.00000000E+00)
    2 (  0.00000000E+00,  0.00000000E+00)
    3 (  0.00000000E+00,  0.00000000E+00)
Vector of the total symmetry
ie =    2  ij =    1
    1 (  0.00000000E+00,  0.00000000E+00)
    2 (  0.10000000E+01,  0.00000000E+00)
    3 (  0.00000000E+00,  0.00000000E+00)
Vector of the total symmetry
ie =    3  ij =    1
    1 (  0.00000000E+00,  0.00000000E+00)
    2 (  0.00000000E+00,  0.00000000E+00)
    3 (  0.10000000E+01,  0.00000000E+00)
Component Dipole Op Sym =  1 goes to Total Sym component   1 phase = 1.0
Component Dipole Op Sym =  2 goes to Total Sym component   2 phase = 1.0
Component Dipole Op Sym =  3 goes to Total Sym component   3 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
sym comp =  2  phase = 1.0  operator type(s) =    2
sym comp =  3  phase = 1.0  operator type(s) =    3

Formula for dipole operator

Dipole operator sym comp 1  index =    1
  1  Cont comp  1  Orb  3  (xyz) = 1  Coef =   1.4142135620
Symmetry type to write out (SymTyp) =A1
 Compute final expansions 04:08:37.078 2002/10/03 GMT -05:00
 delt cpu =    22.3  tot cpu =    22.3  tot wall =    48.2
Thu Oct  3 04:08:37 CDT 2002
22.427u 0.541s 0:48.64 47.2% 0+0k 91+5io 3pf+0w

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


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

 Begining timer 04:08:37.716 2002/10/03 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 04:08:47.225 2002/10/03 GMT -05:00
 delt cpu =     4.0  tot cpu =     4.0  tot wall =     9.5
Thu Oct  3 04:08:47 CDT 2002
4.147u 0.592s 0:10.01 47.2% 0+0k 90+4io 2pf+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 04:08:47.442 2002/10/03 GMT -05:00
 vasymp =  0.90000000E+01 facnorm =  0.10000000E+01
 Electronic part 04:08:52.681 2002/10/03 GMT -05:00
 delt cpu =     2.2  tot cpu =     2.2  tot wall =     5.2
 Nuclear part 04:08:55.765 2002/10/03 GMT -05:00
 delt cpu =     1.3  tot cpu =     3.4  tot wall =     8.3
Thu Oct  3 04:08:55 CDT 2002
7.603u 1.126s 0:18.53 47.0% 0+0k 162+7io 4pf+0w
Thu Oct  3 04:08:56 CDT 2002
7.629u 1.173s 0:18.76 46.8% 0+0k 169+7io 7pf+0w

**********************************************************************
PhIonM - Compute photoionization cross sections at the energies 0.1 5.8 15.8 25.8
**********************************************************************

[1] 110852
[1]  + Done                   /scratch2/lucchese/tst107665/PhIon.com 0.1 1 >& ${JCnt}P.out

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

rm: No match.

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

  ScatEng 1 0.1

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


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

 Begining timer 04:08:57.893 2002/10/03 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+00 eV (  0.36749309E-02 AU)
 Compute fege potential 04:09:14.555 2002/10/03 GMT -05:00
 delt cpu =     7.0  tot cpu =     7.0  tot wall =    16.7
Thu Oct  3 04:09:14 CDT 2002
7.148u 1.071s 0:17.32 47.4% 0+0k 54+3io 2pf+0w
Thu Oct  3 04:09:14 CDT 2002
7.152u 1.087s 0:17.36 47.4% 0+0k 54+3io 2pf+0w

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

 Begining timer 04:09:14.895 2002/10/03 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) =A1
Form of the Green's function to use (iGrnType) =    -1
Unit for dipole operator (iUDipole) =   48
Maximum l for computed scattering solutions (lna) =    5
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 =    93
Number of partial waves (np) =    15
Number of asymptotic solutions on the right (NAsymR) =     3
Number of asymptotic solutions on the left (NAsymL) =     2
 Number of orthogonality constraints (NOrthUse) =    2

 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) =    4
 Highest l used at large r (lpasym) =   14
 Higest l used in the asymptotic potential (lpzb) =   28

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.000191    0.006110
     2        8       40    0.000204    0.007740
     3        8       48    0.000258    0.009803
     4        8       56    0.000327    0.012418
     5        8       64    0.000414    0.015729
     6        8       72    0.000524    0.019924
     7        8       80    0.000664    0.025237
     8        8       88    0.000841    0.031966
     9        8       96    0.001066    0.040491
    10        8      104    0.001350    0.051288
    11        8      112    0.001710    0.064965
    12        8      120    0.002165    0.082289
    13        8      128    0.002743    0.104233
    14        8      136    0.003474    0.132028
    15        8      144    0.004401    0.167235
    16        8      152    0.005575    0.211831
    17        8      160    0.007061    0.268320
    18        8      168    0.008944    0.339872
    19       64      232    0.010990    1.043216
    20       56      288    0.010990    1.658643
    21        8      296    0.010168    1.739986
    22        8      304    0.008039    1.804297
    23        8      312    0.006356    1.855146
    24        8      320    0.005026    1.895351
    25        8      328    0.003974    1.927141
    26        8      336    0.003142    1.952277
    27        8      344    0.002484    1.972152
    28       24      368    0.002436    2.030605
    29        8      376    0.002078    2.047227
    30       32      408    0.002436    2.125164
    31        8      416    0.002598    2.145948
    32        8      424    0.003291    2.172273
    33        8      432    0.004168    2.205619
    34        8      440    0.005280    2.247857
    35        8      448    0.006688    2.301358
    36        8      456    0.008471    2.369127
    37        8      464    0.010730    2.454967
    38        8      472    0.013591    2.563697
    39       64      536    0.013657    3.437723
    40       64      600    0.013657    4.311748
    41       64      664    0.013657    5.185773
    42       64      728    0.013657    6.059799
    43       64      792    0.013657    6.933824
    44       64      856    0.013657    7.807849
    45       48      904    0.013657    8.463368
    46        8      912    0.004579    8.500000

 Energy independent setup 04:09:28.685 2002/10/03 GMT -05:00
 delt cpu =     5.1  tot cpu =     5.1  tot wall =    13.8

 Compute solution for E =    0.1000000000 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 = -0.11517141E-03
 i =  2  lval =   3  stpote =  0.66948444E-11
 i =  3  lval =   3  stpote =  0.29396066E-15
 i =  4  lval =   4  stpote = -0.88287568E+01
Asymptotic region to R =       252.9478  in      3 regions
Iter =   1 c.s. =      3.12135260 (a.u)  rmsk=     0.72126655
Iter =   2 c.s. =      2.98863787 (a.u)  rmsk=     0.14606131
Iter =   3 c.s. =      2.98851235 (a.u)  rmsk=     0.00097618
Iter =   4 c.s. =      2.98851604 (a.u)  rmsk=     0.00000240
Iter =   5 c.s. =      2.98851603 (a.u)  rmsk=     0.00000000
Iter =   6 c.s. =      2.98851603 (a.u)  rmsk=     0.00000000
      Final k matrix
     ROW  1
  (-0.15297411E+01, 0.20309826E+00) ( 0.23824351E+00,-0.88879284E-01)
  (-0.16668829E-01, 0.69323465E-02)
     ROW  2
  (-0.72054258E+00, 0.95529655E-01) ( 0.10976458E+00,-0.41808359E-01)
  (-0.77225871E-02, 0.32450203E-02)
Iter =   6 c.s. =      2.98851603 (a.u)  rmsk=     0.00000000
 End of this energy 04:17:28.093 2002/10/03 GMT -05:00
 delt cpu =   210.3  tot cpu =   215.4  tot wall =   493.2

**********************************************************************
Copying results to /scratch2/lucchese/tst107665/phiT2A11.idy
**********************************************************************

Thu Oct  3 04:17:28 CDT 2002
222.717u 17.128s 8:32.13 46.8% 0+0k 323+150io 29pf+0w
[1] 111881
[1]  + Done                   /scratch2/lucchese/tst107665/PhIon.com 5.8 1 >& ${JCnt}P.out

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

rm: No match.

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

  ScatEng 1 5.8

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


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

 Begining timer 04:17:32.600 2002/10/03 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 =  0.58000000E+01 eV (  0.21314599E+00 AU)
 Compute fege potential 04:17:48.176 2002/10/03 GMT -05:00
 delt cpu =     6.7  tot cpu =     6.7  tot wall =    15.6
Thu Oct  3 04:17:48 CDT 2002
6.795u 0.863s 0:16.28 46.9% 0+0k 206+2io 6pf+0w
Thu Oct  3 04:17:48 CDT 2002
6.799u 0.876s 0:16.33 46.9% 0+0k 206+2io 6pf+0w

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

 Begining timer 04:17:48.503 2002/10/03 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) =A1
Form of the Green's function to use (iGrnType) =    -1
Unit for dipole operator (iUDipole) =   48
Maximum l for computed scattering solutions (lna) =    5
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 =    93
Number of partial waves (np) =    15
Number of asymptotic solutions on the right (NAsymR) =     3
Number of asymptotic solutions on the left (NAsymL) =     2
 Number of orthogonality constraints (NOrthUse) =    2

 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) =    4
 Highest l used at large r (lpasym) =   14
 Higest l used in the asymptotic potential (lpzb) =   28

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.000191    0.006110
     2        8       40    0.000204    0.007740
     3        8       48    0.000258    0.009803
     4        8       56    0.000327    0.012418
     5        8       64    0.000414    0.015729
     6        8       72    0.000524    0.019924
     7        8       80    0.000664    0.025237
     8        8       88    0.000841    0.031966
     9        8       96    0.001066    0.040491
    10        8      104    0.001350    0.051288
    11        8      112    0.001710    0.064965
    12        8      120    0.002165    0.082289
    13        8      128    0.002743    0.104233
    14        8      136    0.003474    0.132028
    15        8      144    0.004401    0.167235
    16        8      152    0.005575    0.211831
    17        8      160    0.007061    0.268320
    18        8      168    0.008944    0.339872
    19       64      232    0.010990    1.043216
    20       56      288    0.010990    1.658643
    21        8      296    0.010168    1.739986
    22        8      304    0.008039    1.804297
    23        8      312    0.006356    1.855146
    24        8      320    0.005026    1.895351
    25        8      328    0.003974    1.927141
    26        8      336    0.003142    1.952277
    27        8      344    0.002484    1.972152
    28       24      368    0.002436    2.030605
    29        8      376    0.002078    2.047227
    30       32      408    0.002436    2.125164
    31        8      416    0.002598    2.145948
    32        8      424    0.003291    2.172273
    33        8      432    0.004168    2.205619
    34        8      440    0.005280    2.247857
    35        8      448    0.006688    2.301358
    36        8      456    0.008471    2.369127
    37        8      464    0.010730    2.454967
    38        8      472    0.013591    2.563697
    39       64      536    0.013657    3.437723
    40       64      600    0.013657    4.311748
    41       64      664    0.013657    5.185773
    42       64      728    0.013657    6.059799
    43       64      792    0.013657    6.933824
    44       64      856    0.013657    7.807849
    45       48      904    0.013657    8.463368
    46        8      912    0.004579    8.500000

 Energy independent setup 04:18:00.729 2002/10/03 GMT -05:00
 delt cpu =     4.6  tot cpu =     4.6  tot wall =    12.2

 Compute solution for E =    5.8000000000 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 = -0.80170515E-04
 i =  2  lval =   3  stpote =  0.66796633E-11
 i =  3  lval =   3  stpote = -0.57242170E-15
 i =  4  lval =   4  stpote = -0.88287179E+01
Asymptotic region to R =        82.2407  in      5 regions
Iter =   1 c.s. =      1.47237170 (a.u)  rmsk=     0.49537388
Iter =   2 c.s. =      1.55998445 (a.u)  rmsk=     0.11090682
Iter =   3 c.s. =      1.56077781 (a.u)  rmsk=     0.00053474
Iter =   4 c.s. =      1.56078206 (a.u)  rmsk=     0.00000152
Iter =   5 c.s. =      1.56078208 (a.u)  rmsk=     0.00000000
Iter =   6 c.s. =      1.56078208 (a.u)  rmsk=     0.00000000
      Final k matrix
     ROW  1
  (-0.92546883E+00, 0.15617080E+00) ( 0.39648056E+00,-0.29805063E+00)
  (-0.72801257E-01, 0.51758948E-01)
     ROW  2
  (-0.57086188E+00, 0.94176010E-01) ( 0.23529933E+00,-0.18165918E+00)
  (-0.42239695E-01, 0.31428239E-01)
Iter =   6 c.s. =      1.56078208 (a.u)  rmsk=     0.00000000
 End of this energy 04:25:31.437 2002/10/03 GMT -05:00
 delt cpu =   204.2  tot cpu =   208.8  tot wall =   462.9

**********************************************************************
Copying results to /scratch2/lucchese/tst107665/phiT2A11.idy
**********************************************************************

Thu Oct  3 04:25:31 CDT 2002
215.740u 15.922s 8:01.67 48.0% 0+0k 2304+104io 49pf+0w
[1] 111926
[1]  + Done                   /scratch2/lucchese/tst107665/PhIon.com 15.8 1 >& ${JCnt}P.out

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

rm: No match.

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

  ScatEng 1 15.8

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


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

 Begining timer 04:25:36.432 2002/10/03 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 =  0.15800000E+02 eV (  0.58063908E+00 AU)
 Compute fege potential 04:25:51.096 2002/10/03 GMT -05:00
 delt cpu =     6.8  tot cpu =     6.8  tot wall =    14.7
Thu Oct  3 04:25:51 CDT 2002
6.890u 0.940s 0:15.43 50.7% 0+0k 209+2io 8pf+0w
Thu Oct  3 04:25:51 CDT 2002
6.893u 0.954s 0:15.48 50.6% 0+0k 210+2io 8pf+0w

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

 Begining timer 04:25:51.987 2002/10/03 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) =A1
Form of the Green's function to use (iGrnType) =    -1
Unit for dipole operator (iUDipole) =   48
Maximum l for computed scattering solutions (lna) =    5
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 =    93
Number of partial waves (np) =    15
Number of asymptotic solutions on the right (NAsymR) =     3
Number of asymptotic solutions on the left (NAsymL) =     2
 Number of orthogonality constraints (NOrthUse) =    2

 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) =    4
 Highest l used at large r (lpasym) =   14
 Higest l used in the asymptotic potential (lpzb) =   28

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.000191    0.006110
     2        8       40    0.000204    0.007740
     3        8       48    0.000258    0.009803
     4        8       56    0.000327    0.012418
     5        8       64    0.000414    0.015729
     6        8       72    0.000524    0.019924
     7        8       80    0.000664    0.025237
     8        8       88    0.000841    0.031966
     9        8       96    0.001066    0.040491
    10        8      104    0.001350    0.051288
    11        8      112    0.001710    0.064965
    12        8      120    0.002165    0.082289
    13        8      128    0.002743    0.104233
    14        8      136    0.003474    0.132028
    15        8      144    0.004401    0.167235
    16        8      152    0.005575    0.211831
    17        8      160    0.007061    0.268320
    18        8      168    0.008944    0.339872
    19       64      232    0.010990    1.043216
    20       56      288    0.010990    1.658643
    21        8      296    0.010168    1.739986
    22        8      304    0.008039    1.804297
    23        8      312    0.006356    1.855146
    24        8      320    0.005026    1.895351
    25        8      328    0.003974    1.927141
    26        8      336    0.003142    1.952277
    27        8      344    0.002484    1.972152
    28       24      368    0.002436    2.030605
    29        8      376    0.002078    2.047227
    30       32      408    0.002436    2.125164
    31        8      416    0.002598    2.145948
    32        8      424    0.003291    2.172273
    33        8      432    0.004168    2.205619
    34        8      440    0.005280    2.247857
    35        8      448    0.006688    2.301358
    36        8      456    0.008471    2.369127
    37        8      464    0.010730    2.454967
    38        8      472    0.013591    2.563697
    39       64      536    0.013657    3.437723
    40       64      600    0.013657    4.311748
    41       64      664    0.013657    5.185773
    42       64      728    0.013657    6.059799
    43       64      792    0.013657    6.933824
    44       64      856    0.013657    7.807849
    45       48      904    0.013657    8.463368
    46        8      912    0.004579    8.500000

 Energy independent setup 04:26:04.249 2002/10/03 GMT -05:00
 delt cpu =     4.7  tot cpu =     4.7  tot wall =    12.3

 Compute solution for E =   15.8000000000 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 = -0.52250367E-04
 i =  2  lval =   3  stpote =  0.66815277E-11
 i =  3  lval =   3  stpote = -0.17356710E-14
 i =  4  lval =   4  stpote = -0.88286868E+01
Asymptotic region to R =        62.1324  in      6 regions
Iter =   1 c.s. =      0.22654285 (a.u)  rmsk=     0.19431197
Iter =   2 c.s. =      0.29576003 (a.u)  rmsk=     0.04663451
Iter =   3 c.s. =      0.29585464 (a.u)  rmsk=     0.00013890
Iter =   4 c.s. =      0.29585328 (a.u)  rmsk=     0.00000128
Iter =   5 c.s. =      0.29585328 (a.u)  rmsk=     0.00000000
Iter =   6 c.s. =      0.29585328 (a.u)  rmsk=     0.00000000
      Final k matrix
     ROW  1
  (-0.27700509E+00, 0.54531656E-01) ( 0.71731270E-01,-0.22447287E+00)
  (-0.41472943E-01, 0.52500467E-01)
     ROW  2
  (-0.29930672E+00, 0.53414469E-01) ( 0.70030230E-01,-0.23381483E+00)
  (-0.34071046E-01, 0.54460588E-01)
Iter =   6 c.s. =      0.29585328 (a.u)  rmsk=     0.00000000
 End of this energy 04:33:56.304 2002/10/03 GMT -05:00
 delt cpu =   210.5  tot cpu =   215.2  tot wall =   484.3

**********************************************************************
Copying results to /scratch2/lucchese/tst107665/phiT2A11.idy
**********************************************************************

Thu Oct  3 04:33:56 CDT 2002
222.207u 16.131s 8:23.21 47.3% 0+0k 2808+83io 110pf+0w
[1] 107230
[1]  + Done                   /scratch2/lucchese/tst107665/PhIon.com 25.8 1 >& ${JCnt}P.out

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

rm: No match.

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

  ScatEng 1 25.8

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


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

 Begining timer 04:34:04.439 2002/10/03 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 =  0.25800000E+02 eV (  0.94813217E+00 AU)
 Compute fege potential 04:34:19.779 2002/10/03 GMT -05:00
 delt cpu =     6.7  tot cpu =     6.7  tot wall =    15.4
Thu Oct  3 04:34:19 CDT 2002
6.807u 0.881s 0:16.11 47.6% 0+0k 206+3io 6pf+0w
Thu Oct  3 04:34:19 CDT 2002
6.810u 0.893s 0:16.14 47.7% 0+0k 206+3io 6pf+0w

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

 Begining timer 04:34:20.111 2002/10/03 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) =A1
Form of the Green's function to use (iGrnType) =    -1
Unit for dipole operator (iUDipole) =   48
Maximum l for computed scattering solutions (lna) =    5
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 =    93
Number of partial waves (np) =    15
Number of asymptotic solutions on the right (NAsymR) =     3
Number of asymptotic solutions on the left (NAsymL) =     2
 Number of orthogonality constraints (NOrthUse) =    2

 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) =    4
 Highest l used at large r (lpasym) =   14
 Higest l used in the asymptotic potential (lpzb) =   28

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.000191    0.006110
     2        8       40    0.000204    0.007740
     3        8       48    0.000258    0.009803
     4        8       56    0.000327    0.012418
     5        8       64    0.000414    0.015729
     6        8       72    0.000524    0.019924
     7        8       80    0.000664    0.025237
     8        8       88    0.000841    0.031966
     9        8       96    0.001066    0.040491
    10        8      104    0.001350    0.051288
    11        8      112    0.001710    0.064965
    12        8      120    0.002165    0.082289
    13        8      128    0.002743    0.104233
    14        8      136    0.003474    0.132028
    15        8      144    0.004401    0.167235
    16        8      152    0.005575    0.211831
    17        8      160    0.007061    0.268320
    18        8      168    0.008944    0.339872
    19       64      232    0.010990    1.043216
    20       56      288    0.010990    1.658643
    21        8      296    0.010168    1.739986
    22        8      304    0.008039    1.804297
    23        8      312    0.006356    1.855146
    24        8      320    0.005026    1.895351
    25        8      328    0.003974    1.927141
    26        8      336    0.003142    1.952277
    27        8      344    0.002484    1.972152
    28       24      368    0.002436    2.030605
    29        8      376    0.002078    2.047227
    30       32      408    0.002436    2.125164
    31        8      416    0.002598    2.145948
    32        8      424    0.003291    2.172273
    33        8      432    0.004168    2.205619
    34        8      440    0.005280    2.247857
    35        8      448    0.006688    2.301358
    36        8      456    0.008471    2.369127
    37        8      464    0.010730    2.454967
    38        8      472    0.013591    2.563697
    39       64      536    0.013657    3.437723
    40       64      600    0.013657    4.311748
    41       64      664    0.013657    5.185773
    42       64      728    0.013657    6.059799
    43       64      792    0.013657    6.933824
    44       64      856    0.013657    7.807849
    45       48      904    0.013657    8.463368
    46        8      912    0.004579    8.500000

 Energy independent setup 04:34:34.979 2002/10/03 GMT -05:00
 delt cpu =     4.7  tot cpu =     4.7  tot wall =    14.9

 Compute solution for E =   25.8000000000 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 = -0.38725441E-04
 i =  2  lval =   3  stpote =  0.66815277E-11
 i =  3  lval =   3  stpote = -0.63351769E-14
 i =  4  lval =   4  stpote = -0.88286718E+01
Asymptotic region to R =        50.4732  in      6 regions
Iter =   1 c.s. =      0.05669865 (a.u)  rmsk=     0.09720995
Iter =   2 c.s. =      0.07008441 (a.u)  rmsk=     0.01712370
Iter =   3 c.s. =      0.07009272 (a.u)  rmsk=     0.00004135
Iter =   4 c.s. =      0.07009272 (a.u)  rmsk=     0.00000006
Iter =   5 c.s. =      0.07009272 (a.u)  rmsk=     0.00000000
      Final k matrix
     ROW  1
  (-0.11007224E+00,-0.70520267E-02) (-0.58604415E-02,-0.79153222E-01)
  (-0.26673228E-01, 0.22287987E-01)
     ROW  2
  (-0.18274097E+00,-0.17424815E-01) (-0.13557618E-01,-0.12087512E+00)
  (-0.28397597E-01, 0.33472176E-01)
Iter =   5 c.s. =      0.07009272 (a.u)  rmsk=     0.00000000
 End of this energy 04:41:15.908 2002/10/03 GMT -05:00
 delt cpu =   172.3  tot cpu =   177.0  tot wall =   415.8

**********************************************************************
Copying results to /scratch2/lucchese/tst107665/phiT2A11.idy
**********************************************************************

Thu Oct  3 04:41:16 CDT 2002
183.911u 13.754s 7:14.64 45.4% 0+0k 2916+89io 80pf+0w

**********************************************************************
GetCro - Compute cross section from files phiT2A11.idy
**********************************************************************


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

 Begining timer 04:41:26.620 2002/10/03 GMT -05:00
Maximum l to use from k matrices (lmaxa) =    5
Read blms from unit (iuins) =   40
Read k matrices from unit (iukmat) =   60
Print flag (iprnfg) =    0
 Point group from iuins is TD
 From iuins nthd =    1  nphid =    4  nabop =    3
Orientation x  symmetry type T2    1  index in full list  8
Orientation y  symmetry type T2    2  index in full list  9
Orientation z  symmetry type T2    3  index in full list 10
Found     4 energies with     3 components
    0.10000    5.80000   15.80000   25.80000
Kinetic Energy (a.u.)    0.85731335E-01
Photoelectron Energy in eV    0.10000000E+00
Photoelectron Energy a.u.    0.36749309E-02
Photon Energy (eV)    0.14300000E+02
Kinetic Energy (a.u.)    0.65291040E+00
Photoelectron Energy in eV    0.58000000E+01
Photoelectron Energy a.u.    0.21314599E+00
Photon Energy (eV)    0.20000000E+02
Kinetic Energy (a.u.)    0.10776262E+01
Photoelectron Energy in eV    0.15800000E+02
Photoelectron Energy a.u.    0.58063908E+00
Photon Energy (eV)    0.30000000E+02
Kinetic Energy (a.u.)    0.13770491E+01
Photoelectron Energy in eV    0.25800000E+02
Photoelectron Energy a.u.    0.94813217E+00
Photon Energy (eV)    0.40000000E+02

List of symmetries found
Contribution     1  Continuum sym A1     Total State sym T2     Dipole sym x
Contribution     2  Continuum sym A1     Total State sym T2     Dipole sym y
Contribution     3  Continuum sym A1     Total State sym T2     Dipole sym z

     Sigma LENGTH   at all energies
      Eng
    14.3000  0.66025230E+01
    20.0000  0.42839184E+01
    30.0000  0.79108258E+00
    40.0000  0.14852399E+00

     Sigma MIXED    at all energies
      Eng
    14.3000  0.59147045E+01
    20.0000  0.35701951E+01
    30.0000  0.75805815E+00
    40.0000  0.16120320E+00

     Sigma VELOCITY at all energies
      Eng
    14.3000  0.52985972E+01
    20.0000  0.29759522E+01
    30.0000  0.72735383E+00
    40.0000  0.17615508E+00

     Beta LENGTH   at all energies
      Eng
    14.3000  0.00000000E+00
    20.0000  0.23571951E-18
    30.0000  0.00000000E+00
    40.0000  0.84986534E-18

     Beta MIXED    at all energies
      Eng
    14.3000 -0.36294809E-20
    20.0000 -0.96206762E-19
    30.0000  0.45310101E-18
    40.0000 -0.21307077E-17

     Beta VELOCITY at all energies
      Eng
    14.3000  0.19273982E-20
    20.0000  0.78516770E-19
    30.0000  0.42833285E-18
    40.0000 -0.66322855E-18

          COMPOSITE CROSS SECTIONS AT ALL ENERGIES
         Energy  SIGMA LEN  SIGMA MIX  SIGMA VEL   BETA LEN   BETA MIX   BETA VEL
EPhi     14.3000     6.6025     5.9147     5.2986     0.0000     0.0000     0.0000
EPhi     20.0000     4.2839     3.5702     2.9760     0.0000     0.0000     0.0000
EPhi     30.0000     0.7911     0.7581     0.7274     0.0000     0.0000     0.0000
EPhi     40.0000     0.1485     0.1612     0.1762     0.0000     0.0000     0.0000
 Calculation Done 04:41:26.956 2002/10/03 GMT -05:00
 delt cpu =     0.1  tot cpu =     0.1  tot wall =     0.3
Thu Oct  3 04:41:27 CDT 2002
0.242u 0.145s 0:01.62 23.4% 0+0k 54+4io 20pf+0w
Thu Oct  3 04:41:27 CDT 2002
7525.264u 660.980s 5:29:56.42 41.3% 0+0k 207596+2774io 6266pf+0w

**********************************************************************
GetCro - Compute cross section from files phiT2A11.idy phiT2E1.idy phiT2T1.idy phiT2T2.idy phiT2T21.idy
**********************************************************************


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

 Begining timer 04:41:27.561 2002/10/03 GMT -05:00
Maximum l to use from k matrices (lmaxa) =    5
Read blms from unit (iuins) =   40
Read k matrices from unit (iukmat) =   60
Print flag (iprnfg) =    0
 Point group from iuins is TD
 From iuins nthd =    1  nphid =    4  nabop =    3
Orientation x  symmetry type T2    1  index in full list  8
Orientation y  symmetry type T2    2  index in full list  9
Orientation z  symmetry type T2    3  index in full list 10
Found     4 energies with    12 components
    0.10000    5.80000   15.80000   25.80000
Kinetic Energy (a.u.)    0.85731335E-01
Photoelectron Energy in eV    0.10000000E+00
Photoelectron Energy a.u.    0.36749309E-02
Photon Energy (eV)    0.14300000E+02
Kinetic Energy (a.u.)    0.65291040E+00
Photoelectron Energy in eV    0.58000000E+01
Photoelectron Energy a.u.    0.21314599E+00
Photon Energy (eV)    0.20000000E+02
Kinetic Energy (a.u.)    0.10776262E+01
Photoelectron Energy in eV    0.15800000E+02
Photoelectron Energy a.u.    0.58063908E+00
Photon Energy (eV)    0.30000000E+02
Kinetic Energy (a.u.)    0.13770491E+01
Photoelectron Energy in eV    0.25800000E+02
Photoelectron Energy a.u.    0.94813217E+00
Photon Energy (eV)    0.40000000E+02

List of symmetries found
Contribution     1  Continuum sym A1     Total State sym T2     Dipole sym x
Contribution     2  Continuum sym E      Total State sym T2     Dipole sym x
Contribution     3  Continuum sym T1     Total State sym T2     Dipole sym x
Contribution     4  Continuum sym T2     Total State sym T2     Dipole sym x
Contribution     5  Continuum sym A1     Total State sym T2     Dipole sym y
Contribution     6  Continuum sym E      Total State sym T2     Dipole sym y
Contribution     7  Continuum sym T1     Total State sym T2     Dipole sym y
Contribution     8  Continuum sym T2     Total State sym T2     Dipole sym y
Contribution     9  Continuum sym A1     Total State sym T2     Dipole sym z
Contribution    10  Continuum sym E      Total State sym T2     Dipole sym z
Contribution    11  Continuum sym T1     Total State sym T2     Dipole sym z
Contribution    12  Continuum sym T2     Total State sym T2     Dipole sym z

     Sigma LENGTH   at all energies
      Eng
    14.3000  0.60887511E+02
    20.0000  0.49974082E+02
    30.0000  0.13329680E+02
    40.0000  0.47958545E+01

     Sigma MIXED    at all energies
      Eng
    14.3000  0.53622988E+02
    20.0000  0.39083291E+02
    30.0000  0.10730874E+02
    40.0000  0.41114444E+01

     Sigma VELOCITY at all energies
      Eng
    14.3000  0.47505587E+02
    20.0000  0.30822855E+02
    30.0000  0.87637030E+01
    40.0000  0.36002165E+01

     Beta LENGTH   at all energies
      Eng
    14.3000  0.10608213E+00
    20.0000  0.10048857E+01
    30.0000  0.11034284E+01
    40.0000  0.11014329E+01

     Beta MIXED    at all energies
      Eng
    14.3000  0.10162969E+00
    20.0000  0.10139349E+01
    30.0000  0.11343674E+01
    40.0000  0.11504770E+01

     Beta VELOCITY at all energies
      Eng
    14.3000  0.97949823E-01
    20.0000  0.10161627E+01
    30.0000  0.11485724E+01
    40.0000  0.11730698E+01

          COMPOSITE CROSS SECTIONS AT ALL ENERGIES
         Energy  SIGMA LEN  SIGMA MIX  SIGMA VEL   BETA LEN   BETA MIX   BETA VEL
EPhi     14.3000    60.8875    53.6230    47.5056     0.1061     0.1016     0.0979
EPhi     20.0000    49.9741    39.0833    30.8229     1.0049     1.0139     1.0162
EPhi     30.0000    13.3297    10.7309     8.7637     1.1034     1.1344     1.1486
EPhi     40.0000     4.7959     4.1114     3.6002     1.1014     1.1505     1.1731
 Calculation Done 04:41:27.910 2002/10/03 GMT -05:00
 delt cpu =     0.2  tot cpu =     0.2  tot wall =     0.3
Thu Oct  3 04:41:27 CDT 2002
0.258u 0.129s 0:00.82 45.1% 0+0k 4+4io 0pf+0w
Thu Oct  3 04:41:28 CDT 2002
7525.528u 661.141s 5:29:57.31 41.3% 0+0k 207600+2778io 6271pf+0w