/scratch2/people/lucchese/polyangd/tests/test06.job
 N2, ND Gamess output, polarization potential, low energy
Thu Jan 25 16:01:35 CST 2001
0.064u 0.057s 0:00.14 78.5% 0+0k 2+0io 0pf+0w

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

wrkdir = tst154507
Moving to /scratch2/lucchese/tst154507

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


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

 PtGrp 'Dinfh' # point group to use
 DoSym  'yes'  # compute the blms
 LMax   22     # maximum l to be used for wave functions
 LMaxI  44     # maximum l value used to determine numerical angular grids
 LMaxA  12     # maximum l included at large r
 LMax2  44     # maximum l to be used for potentials
 PrintFlag 0   # no extra printing
 MMax    2     # maximum m to use (-1 means use LMax)
 MMaxI   4     # maximum m to use in angular integrations (-1 means us LMaxI)
 ECenter  0.0 0.0 0.0 # center for exapnding about
 RMax  60.0    # maximum R in inner grid
 EMax  0.03    # EMax, maximum asymptotic energy in eV
  EngForm      # Energy formulas
   0 0
  End
  PCutRd  1.0e-8  # cutoff factor used in the radial grids
  VCorr 'PZ'
  AsyPol
 0.25  # SwitchD, distance where switching function is down to 0.1
 1     # nterm, number of terms needed to define asymptotic potential
 0     # center for polarization term 1 is for C atom
 0.0 0.0 0.0   # use molecular center for polarization term
 2     # ittyp type of polarization term, = 1 for spherically symmetric
       # = 2 for reading in the full tensor
 8.664 8.664 17.904 0.0 0.0 0.0 # axx, ayy, azz, axy, axz, ayz
 3     # icrtyp, flag to determine where r match is, 3 for second crossing
       # or at nearest approach
 0     # ilntyp, flag to determine what matching line is used, 0 - use
       # l = 0 radial function as matching function
 End
 ScatEng   3 0.001 0.00952399 0.02040855     # list of scattering energies
 FegeEng 0.477398   # Energy correction used in the fege potential
 ScatContSym 'SG'  # Scattering symmetry
 LMaxK   10    # Maximum l in the K matirx
IterMax  15    # Maximum Number of iterations
GrnType  0     # type of Green function (0 -> K matrix, 1 -> T matrix)
CnvgKMat 1.0e-6 # Convergence of the K matrix
NIntReg  10    # Number of integration regions, number needed is controlled
               # by the instability in the integrator
LMaxEx   -1    # -1 implies all terms (2*LMax) alternatively one can use just
               # LMax to save computer time

**********************************************************************
Convert - Convert file /scratch2/people/lucchese/polyangd/tests/test06.ndg
          using the ndg conversion program
**********************************************************************


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

 Begining timer Thu Jan 25 16:01:36 2001
 Unit which contains output from ND Gamess (iuin) =   50
 Output unit for geometry information (iugeom) =   51
 Output unit for orbital information (iuorb) =   82
 Expansion center is (in atomic units) -
     0.0000000000   0.0000000000   0.0000000000
 Convert G90 output Thu Jan 25 16:01:36 2001
 delt cpu =     0.0  tot cpu =     0.0  tot wall =     0.0
Thu Jan 25 16:01:36 CST 2001
0.095u 0.109s 0:00.36 52.7% 0+0k 8+3io 2pf+0w

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


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

 Begining timer Thu Jan 25 16:01:37 2001
 lmax =   44
 iuout (unit to put out final bs formatted) =   42
 iumatrep (unit for output of matrix representation of the group    0
 iprnfg =    0
 calculation type (calctp) = table
 representation form (rtype) = real
 Number of redundant theta regions (1 or 2) (nthd) =    2
 Number of redundant phi regions (1, 2, or 4) (nphid) =    4
 The representation is expected to be real
 Symmetry Information - Table form
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 AG        1         1        276       1  1  1  1  1  1  1
 B1G       1         2        253       1 -1 -1  1  1 -1 -1
 B2G       1         3        253      -1  1 -1  1 -1  1 -1
 B3G       1         4        253      -1 -1  1  1 -1 -1  1
 AU        1         5        231       1  1  1 -1 -1 -1 -1
 B1U       1         6        253       1 -1 -1 -1 -1  1  1
 B2U       1         7        253      -1  1 -1 -1  1 -1  1
 B3U       1         8        253      -1 -1  1 -1  1  1 -1
 Generate blms Thu Jan 25 16:01:37 2001
 delt cpu =     0.1  tot cpu =     0.1  tot wall =     0.0

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

 Begining timer Thu Jan 25 16:01:37 2001
 lmax =   22
 iuout (unit to put out final bs formatted) =   40
 iumatrep (unit for output of matrix representation of the group    0
 iprnfg =    0
 calculation type (calctp) = table
 representation form (rtype) = real
 Number of redundant theta regions (1 or 2) (nthd) =    2
 Number of redundant phi regions (1, 2, or 4) (nphid) =    4
 The representation is expected to be real
 Symmetry Information - Table form
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 SG        1         1         12       1  1  1  1  1  1  1
 SU        1         2         11       1 -1 -1 -1 -1  1  1
 PU        1         3         11      -1 -1  1 -1  1  1 -1
 PU        2         4         11      -1  1 -1 -1  1 -1  1
 PG        1         5         11      -1  1 -1  1 -1  1 -1
 PG        2         6         11      -1 -1  1  1 -1 -1  1
 DG        1         7         11       1  1  1  1  1  1  1
 DG        2         8         11       1 -1 -1  1  1 -1 -1
 DU        1         9         10       1 -1 -1 -1 -1  1  1
 DU        2        10         10       1  1  1 -1 -1 -1 -1
 FU        1        11         10      -1 -1  1 -1  1  1 -1
 FU        2        12         10      -1  1 -1 -1  1 -1  1
 FG        1        13         10      -1  1 -1  1 -1  1 -1
 FG        2        14         10      -1 -1  1  1 -1 -1  1
 GG        1        15         10       1  1  1  1  1  1  1
 GG        2        16         10       1 -1 -1  1  1 -1 -1
 GU        1        17          9       1 -1 -1 -1 -1  1  1
 GU        2        18          9       1  1  1 -1 -1 -1 -1
 Generate blms Thu Jan 25 16:01:37 2001
 delt cpu =     0.0  tot cpu =     0.0  tot wall =     0.0
Thu Jan 25 16:01:37 CST 2001
0.278u 0.218s 0:00.59 81.3% 0+0k 33+4io 0pf+0w

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

Thu Jan 25 16:01:37 CST 2001
0.081u 0.077s 0:00.17 88.2% 0+0k 0+0io 0pf+0w

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

Unit for geometry information (iUGeom) =   51
Unit fo basis function and orbital coefficients (iUOrb) =   82
Unit for the generated grid (iUGrd) =   54
Maximum R in the grid (RMax) =    60.00000
Factors to determine step sizes in the various regions:
In regions controlled by Gaussians (HFacGauss) =   30.0
In regions controlled by the wave length (HFacWave) =  120.0
Maximum asymptotic kinetic energy (EMAx) =   0.03000 eV

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

Generated Grid

  irg  nin  ntot      step          R end
    1   32    32    0.10541E-01     0.33731
    2    8    40    0.11244E-01     0.42726
    3    8    48    0.14242E-01     0.54119
    4    8    56    0.12894E-01     0.64435
    5    8    64    0.10195E-01     0.72591
    6    8    72    0.80611E-02     0.79040
    7    8    80    0.63738E-02     0.84139
    8    8    88    0.50396E-02     0.88170
    9    8    96    0.39848E-02     0.91358
   10    8   104    0.31507E-02     0.93879
   11    8   112    0.24912E-02     0.95872
   12    8   120    0.19698E-02     0.97447
   13    8   128    0.15575E-02     0.98693
   14    8   136    0.12315E-02     0.99679
   15    8   144    0.97369E-03     1.00458
   16    8   152    0.76988E-03     1.01073
   17    8   160    0.60873E-03     1.01560
   18    8   168    0.48132E-03     1.01945
   19    8   176    0.38057E-03     1.02250
   20    8   184    0.30091E-03     1.02491
   21    8   192    0.23792E-03     1.02681
   22    8   200    0.18812E-03     1.02831
   23    8   208    0.14875E-03     1.02950
   24    8   216    0.11761E-03     1.03045
   25    8   224    0.92993E-04     1.03119
   26   24   248    0.90655E-04     1.03337
   27    8   256    0.79315E-04     1.03400
   28   32   288    0.90655E-04     1.03690
   29    8   296    0.96698E-04     1.03767
   30    8   304    0.12248E-03     1.03865
   31    8   312    0.15515E-03     1.03990
   32    8   320    0.19652E-03     1.04147
   33    8   328    0.24892E-03     1.04346
   34    8   336    0.31530E-03     1.04598
   35    8   344    0.39939E-03     1.04918
   36    8   352    0.50589E-03     1.05322
   37    8   360    0.64079E-03     1.05835
   38    8   368    0.81167E-03     1.06484
   39    8   376    0.10281E-02     1.07307
   40    8   384    0.13023E-02     1.08349
   41    8   392    0.16496E-02     1.09668
   42    8   400    0.20894E-02     1.11340
   43    8   408    0.26466E-02     1.13457
   44    8   416    0.33524E-02     1.16139
   45    8   424    0.42464E-02     1.19536
   46    8   432    0.53787E-02     1.23839
   47    8   440    0.68130E-02     1.29290
   48    8   448    0.86299E-02     1.36193
   49    8   456    0.10931E-01     1.44938
   50    8   464    0.13846E-01     1.56015
   51    8   472    0.17538E-01     1.70046
   52    8   480    0.22215E-01     1.87818
   53    8   488    0.28139E-01     2.10330
   54    8   496    0.35643E-01     2.38844
   55    8   504    0.45148E-01     2.74963
   56    8   512    0.57188E-01     3.20713
   57    8   520    0.72438E-01     3.78663
   58    8   528    0.91754E-01     4.52067
   59    8   536    0.11622E+00     5.45045
   60    8   544    0.14721E+00     6.62817
   61    8   552    0.18647E+00     8.11994
   62    8   560    0.23620E+00    10.00953
   63    8   568    0.29918E+00    12.40300
   64    8   576    0.37897E+00    15.43474
   65    8   584    0.48002E+00    19.27493
   66   64   648    0.55753E+00    54.95687
   67    8   656    0.55753E+00    59.41711
   68    8   664    0.72861E-01    60.00000

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

 Begining timer Thu Jan 25 16:01:37 2001
Maximum scattering l (lmaxs) =   22
Maximum scattering m (mmaxs) =    2
Maximum numerical integration l (lmaxi) =   44
Maximum numerical integration m (mmaxi) =    4
Minimum l to include in the asymptotic region (lmasym) =   12
Parameter used to determine the cutoff points (pcutar) =  0.10000000E-07
Input unit for full symmetry blms (iuins) =   40
Input unit for abelian sub-group blms (iuini) =   42
Unit for geometry information (iugeom) =   51
Unit for radial grid information (iugrd) =   54
Output unit for angular grid and functions (iuang) =   41
Output unit for angular grid cutoffs (iuanrd) =   62
Print flag (iprnfg) =    0
 Actual value of lmasym found =     15
Number of regions of the same l expansion (NAngReg) =   14
 Point group from iuins is D*H
 From iuins nthd =    2  nphid =    4  nabop =    7

 Number of radial functions in full symmetry
   1 Symmetry type SG    1  Number of radial functions =     12
   2 Symmetry type SU    1  Number of radial functions =     11
   3 Symmetry type PU    1  Number of radial functions =     11
   4 Symmetry type PU    2  Number of radial functions =     11
   5 Symmetry type PG    1  Number of radial functions =     11
   6 Symmetry type PG    2  Number of radial functions =     11
   7 Symmetry type DG    1  Number of radial functions =     11
   8 Symmetry type DG    2  Number of radial functions =     11
   9 Symmetry type DU    1  Number of radial functions =     10
  10 Symmetry type DU    2  Number of radial functions =     10
  11 Symmetry type FU    1  Number of radial functions =      0
  12 Symmetry type FU    2  Number of radial functions =      0
  13 Symmetry type FG    1  Number of radial functions =      0
  14 Symmetry type FG    2  Number of radial functions =      0
  15 Symmetry type GG    1  Number of radial functions =      0
  16 Symmetry type GG    2  Number of radial functions =      0
  17 Symmetry type GU    1  Number of radial functions =      0
  18 Symmetry type GU    2  Number of radial functions =      0

 Number of radial functions in abelian subgroup
   1 Symmetry type AG    1  Number of radial functions =     66
   2 Symmetry type B1G   1  Number of radial functions =     43
   3 Symmetry type B2G   1  Number of radial functions =     43
   4 Symmetry type B3G   1  Number of radial functions =     43
   5 Symmetry type AU    1  Number of radial functions =     41
   6 Symmetry type B1U   1  Number of radial functions =     63
   7 Symmetry type B2U   1  Number of radial functions =     43
   8 Symmetry type B3U   1  Number of radial functions =     43

 For analytic integrations ntheta =     24  nphi =      3
 For numerical integrations ntheti =     48 nphii =      5

 Maximum parameters needed
 Parameter         Value  Value Needed
     maxlm           120            12
    maxlma           680            66
    maxlmh           400            33
    maxthe            58            24
    maxphi           110             3
    maxthi           112            48
    maxpii           220             5
    maxfun          2601           109
    maxfub         10201           385
 Define angular grid Thu Jan 25 16:01:39 2001
 delt cpu =     2.1  tot cpu =     2.1  tot wall =     2.0
2.034u 0.316s 0:02.53 92.4% 0+0k 5+6io 1pf+0w

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

 Unit for geometry information (iugeom) =   51
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for information about l cutoff regions (iuanrd) =   62
 Unit for basis function and orbital coefficients (iuorb) =  -82
 First orbital to expand (mofr) =    0
 Last orbital to expand (moto) =    0
 Output file for rotated and typed orbitals (iUOrbSym) =   52
 Begining timer Thu Jan 25 16:01:40 2001

 R of maximum density
     1  SG    1 at max irg =   39  r =   1.03990
     2  SU    1 at max irg =   39  r =   1.03990
     3  SG    1 at max irg =   32  r =   1.03400
     4  SU    1 at max irg =   59  r =   1.70046
     5  SG    1 at max irg =   60  r =   1.87818
     6  PU    1 at max irg =   55  r =   1.29290
     7  PU    2 at max irg =   55  r =   1.29290

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

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

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

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

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

Rotation coefficients for orbital     6  grp =    6 PU    1
     6 -1.0000000000    7  0.0000000000

Rotation coefficients for orbital     7  grp =    6 PU    2
     6  0.0000000000    7  1.0000000000
Number of orbital groups and degeneracis are         6
  1  1  1  1  1  2
Number of orbital groups and number of electrons when fully occupied
         6
  2  2  2  2  2  4
 Compute final expansions Thu Jan 25 16:01:41 2001
 delt cpu =     1.6  tot cpu =     1.6  tot wall =     1.0
Thu Jan 25 16:01:41 CST 2001
3.602u 0.422s 0:04.32 93.0% 0+0k 9+8io 2pf+0w

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

 Unit for geometry information (iugeom) =   51
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for information about l cutoff regions (iuanrd) =   62
 Unit for basis function and orbital coefficients (iuorb) =   52
 Unit for output of single center expanded orbitals (iuout) =   55
 First orbital to expand (mofr) =    0
 Last orbital to expand (moto) =    0
 Begining timer Thu Jan 25 16:01:41 2001
 Number of r points in each I/O block (nrpibk) =  341
 Number of blocks in each function (nblks) =    7
 Number of r points in each in memory block (nrpibko) = 2387
 Direct access record sizxe (real words) (nsize) = 4092
 Total scratch file size in bytes =        1374912

 Normalization integral
 Sum(    1) =   0.1127107632
 Sum(    2) =   0.3422033177
 Sum(    3) =   0.2632152050
 Sum(    4) =   0.1424030273
 Sum(    5) =   0.0692005832
 Sum(    6) =   0.0333846287
 Sum(    7) =   0.0165185149
 Sum(    8) =   0.0085324832
 Sum(    9) =   0.0046431470
 Sum(   10) =   0.0026479356
 Sum(   11) =   0.0015658069
 Sum(   12) =   0.0009546866
 Total      =   0.9979800993
 Orbital     1 of  SG    1 symmetry
     Normalization coefficient =   1.00101148

 Normalization integral
 Sum(    1) =   0.2803988022
 Sum(    2) =   0.3222478561
 Sum(    3) =   0.1987160212
 Sum(    4) =   0.0999185975
 Sum(    5) =   0.0480479416
 Sum(    6) =   0.0234130746
 Sum(    7) =   0.0118121644
 Sum(    8) =   0.0062607980
 Sum(    9) =   0.0034921869
 Sum(   10) =   0.0020302618
 Sum(   11) =   0.0012193585
 Total      =   0.9975570628
 Orbital     2 of  SU    1 symmetry
     Normalization coefficient =   1.00122371

 Normalization integral
 Sum(    1) =   0.9161391451
 Sum(    2) =   0.0169013608
 Sum(    3) =   0.0379225790
 Sum(    4) =   0.0174324094
 Sum(    5) =   0.0066180276
 Sum(    6) =   0.0026365674
 Sum(    7) =   0.0011407498
 Sum(    8) =   0.0005351643
 Sum(    9) =   0.0002737337
 Sum(   10) =   0.0001509174
 Sum(   11) =   0.0000877268
 Sum(   12) =   0.0000529561
 Total      =   0.9998913375
 Orbital     3 of  SG    1 symmetry
     Normalization coefficient =   1.00005434

 Normalization integral
 Sum(    1) =   0.9074876595
 Sum(    2) =   0.0657656976
 Sum(    3) =   0.0151057325
 Sum(    4) =   0.0064261552
 Sum(    5) =   0.0027299039
 Sum(    6) =   0.0012121751
 Sum(    7) =   0.0005742381
 Sum(    8) =   0.0002908106
 Sum(    9) =   0.0001571840
 Sum(   10) =   0.0000897983
 Sum(   11) =   0.0000536006
 Total      =   0.9998929555
 Orbital     4 of  SU    1 symmetry
     Normalization coefficient =   1.00005353

 Normalization integral
 Sum(    1) =   0.5530620700
 Sum(    2) =   0.4123502882
 Sum(    3) =   0.0306623900
 Sum(    4) =   0.0029576159
 Sum(    5) =   0.0005864820
 Sum(    6) =   0.0001931301
 Sum(    7) =   0.0000861863
 Sum(    8) =   0.0000435933
 Sum(    9) =   0.0000232122
 Sum(   10) =   0.0000128702
 Sum(   11) =   0.0000074760
 Sum(   12) =   0.0000045672
 Total      =   0.9999898816
 Orbital     5 of  SG    1 symmetry
     Normalization coefficient =   1.00000506

 Normalization integral
 Sum(    1) =   0.8630206967
 Sum(    2) =   0.1230885369
 Sum(    3) =   0.0114485686
 Sum(    4) =   0.0018918922
 Sum(    5) =   0.0003981719
 Sum(    6) =   0.0001015233
 Sum(    7) =   0.0000300718
 Sum(    8) =   0.0000112353
 Sum(    9) =   0.0000051785
 Sum(   10) =   0.0000025252
 Sum(   11) =   0.0000011669
 Total      =   0.9999995673
 Orbital     6 of  PU    1 symmetry
     Normalization coefficient =   1.00000022
 Compute final expansions Thu Jan 25 16:01:45 2001
 delt cpu =     3.9  tot cpu =     3.9  tot wall =     4.0
Thu Jan 25 16:01:45 CST 2001
7.197u 0.758s 0:08.44 94.0% 0+0k 9+11io 2pf+0w

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


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

 Begining timer Thu Jan 25 16:01:46 2001
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for angular grid cutoff information (iuanrd) =   62
 Unit for input of expanded orbitals (iuxorb) =   55
 Unit for output of density (iuden) =   56
Print flag =    0
 Compute density Thu Jan 25 16:01:47 2001
 delt cpu =     1.2  tot cpu =     1.2  tot wall =     1.0
Thu Jan 25 16:01:47 CST 2001
1.120u 0.189s 0:01.40 92.8% 0+0k 2+2io 0pf+0w

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

 Unit for geometry information (iugeom) =   51
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of static potential (iustpt) =   57
 Begining timer Thu Jan 25 16:01:47 2001
 vasymp =  0.14000000E+02 facnorm =  0.10000000E+01
 Electronic part Thu Jan 25 16:01:48 2001
 delt cpu =     0.7  tot cpu =     0.7  tot wall =     1.0
 Nuclear part Thu Jan 25 16:01:48 2001
 delt cpu =     0.3  tot cpu =     1.0  tot wall =     1.0
Thu Jan 25 16:01:48 CST 2001
1.987u 0.359s 0:02.53 92.0% 0+0k 3+4io 0pf+0w

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

 Begining timer Thu Jan 25 16:01:48 2001
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for input of grid cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of vcppol potential (iuvcpl) =   63
 Compute vcppol potential Thu Jan 25 16:01:50 2001
 delt cpu =     1.7  tot cpu =     1.7  tot wall =     2.0
Thu Jan 25 16:01:50 CST 2001
3.528u 0.619s 0:04.47 92.3% 0+0k 4+6io 0pf+0w

----------------------------------------------------------------------
asypol - Program to match polarization potential to asymptotic form
----------------------------------------------------------------------

 Begining timer Thu Jan 25 16:01:50 2001
 Unit for geometry information (iugeom) =   51
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for input of grid cutoffs (iuanrd) =   62
 Unit for input of local polarization potential (iupoll) =   63
 Unit for output of total polarization potential (iupolt) =   64
 Print flag (iprnfg) =    0
Switching distance (SwitchD) =     0.25000
 Number of terms in the asymptotic polarization potential (nterm) =    1
Term =    1  At center =    0
Explicit coordinates =  0.00000000E+00  0.00000000E+00  0.00000000E+00
Type =    2
Last center is at (RCenterX) =   0.00000
 Radial matching parameter (icrtyp) =    3
 Matching line type (ilntyp) =    0
 Matching point is at r =   3.6813686797
 i =   1 l =   0 vdif =      0.00000000  pola =     -0.11333231  lfix =   6
 i =   2 l =   2 vdif =      0.01071254  pola =     -0.02658480  lfix =   6
 i =   3 l =   2 vdif =      0.00000000  pola =      0.00000000  lfix =   6
 i =   4 l =   4 vdif =      0.00044364  pola =      0.00000000  lfix =   6
 i =   5 l =   4 vdif =      0.00000000  pola =      0.00000000  lfix =   6
 i =   6 l =   4 vdif =      0.00000000  pola =      0.00000000  lfix =   6
 i =   7 l =   6 vdif =     -0.00004475  pola =      0.00000000  lfix =   8
 i =   8 l =   6 vdif =      0.00000000  pola =      0.00000000  lfix =   8
 i =   9 l =   6 vdif =      0.00000000  pola =      0.00000000  lfix =   8
 i =  10 l =   8 vdif =     -0.00000437  pola =      0.00000000  lfix =  10
 i =  11 l =   8 vdif =      0.00000000  pola =      0.00000000  lfix =  10
 i =  12 l =   8 vdif =      0.00000000  pola =      0.00000000  lfix =  10
 i =  13 l =  10 vdif =      0.00000084  pola =      0.00000000  lfix =  12
 i =  14 l =  10 vdif =      0.00000000  pola =      0.00000000  lfix =  12
 i =  15 l =  10 vdif =      0.00000000  pola =      0.00000000  lfix =  12
 i =  16 l =  12 vdif =     -0.00000039  pola =      0.00000000  lfix =  14
 i =  17 l =  12 vdif =      0.00000000  pola =      0.00000000  lfix =  14
 i =  18 l =  12 vdif =      0.00000000  pola =      0.00000000  lfix =  14
 i =  19 l =  14 vdif =      0.00000009  pola =      0.00000000  lfix =  16
 i =  20 l =  14 vdif =      0.00000000  pola =      0.00000000  lfix =  16
 i =  21 l =  14 vdif =      0.00000000  pola =      0.00000000  lfix =  16
 i =  22 l =  16 vdif =     -0.00000002  pola =      0.00000000  lfix =  18
 i =  23 l =  16 vdif =      0.00000000  pola =      0.00000000  lfix =  18
 i =  24 l =  16 vdif =      0.00000000  pola =      0.00000000  lfix =  18
 i =  25 l =  18 vdif =      0.00000000  pola =      0.00000000  lfix =  20
 i =  26 l =  18 vdif =      0.00000000  pola =      0.00000000  lfix =  20
 i =  27 l =  18 vdif =      0.00000000  pola =      0.00000000  lfix =  20
First nonzero weight at R =        3.20713
Last point of the switching region R=        3.78663
Matching factors (BFac):
  -0.411120E+00  -0.401877E+00   0.000000E+00  -0.455983E+00   0.000000E+00
   0.000000E+00  -0.365522E+00   0.000000E+00   0.000000E+00  -0.393798E+00
   0.000000E+00   0.000000E+00  -0.397747E+00   0.000000E+00   0.000000E+00
  -0.413884E+00   0.000000E+00   0.000000E+00  -0.421140E+00   0.000000E+00
   0.000000E+00  -0.429954E+00   0.000000E+00   0.000000E+00  -0.440018E+00
   0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
   0.000000E+00   0.000000E+00   0.000000E+00
Total asymptotic potential is   0.11744000E+02
 Compute total polarizaiton potential Thu Jan 25 16:01:51 2001
 delt cpu =     1.2  tot cpu =     1.2  tot wall =     1.0
Thu Jan 25 16:01:51 CST 2001
Thu Jan 25 16:01:51 CST 2001
4.587u 0.915s 0:05.92 92.7% 0+0k 8+8io 0pf+0w

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


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


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

 Begining timer Thu Jan 25 16:01:52 2001
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.10000000E-02 eV (  0.36749309E-04 AU)
 Do E =  0.95239900E-02 eV (  0.35000005E-03 AU)
 Do E =  0.20408550E-01 eV (  0.75000011E-03 AU)
 Compute fege potential Thu Jan 25 16:01:55 2001
 delt cpu =     2.7  tot cpu =     2.7  tot wall =     3.0
Thu Jan 25 16:01:55 CST 2001
2.575u 0.325s 0:03.07 94.1% 0+0k 2+2io 0pf+0w
Thu Jan 25 16:01:55 CST 2001
2.578u 0.336s 0:03.08 94.1% 0+0k 2+2io 0pf+0w

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

 Begining timer Thu Jan 25 16:01:55 2001
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =   64
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) =SG
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
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
Use fixed asymptotic polarization =  0.11744000E+02  au
Number of integration regions used =    10
Number of points per region =    69
Number of partial waves (np) =    12
Number of asymptotic solutions on the right (NAsymR) =     6
Number of asymptotic solutions on the left (NAsymL) =     6
 Number of orthogonality constraints (NOrthUse) =    0

 Maximum l used in usual function (lmaxa) =   22
 Maximum m used in usual function (mmaxa) =    2
 Maxamum l used in expanding static potential (lpotct) =   44
 Maximum l used in exapnding the exchange potential (lmaxab) =   44
 Maximum m used potentials (mmaxab) =    4
 Higest l included in the expansion of the wave function (lnp) =   22
 Higest l included in the K matrix (lna) =   10
 Highest l used at large r (lpasym) =   15
 Higest l used in the asymptotic potential (lpzb) =   30

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.010541    0.337310
     2        8       40    0.011244    0.427259
     3        8       48    0.014242    0.541195
     4        8       56    0.012894    0.644347
     5        8       64    0.010195    0.725907
     6        8       72    0.008061    0.790396
     7        8       80    0.006374    0.841386
     8        8       88    0.005040    0.881703
     9        8       96    0.003985    0.913581
    10        8      104    0.003151    0.938787
    11        8      112    0.002491    0.958717
    12        8      120    0.001970    0.974475
    13        8      128    0.001557    0.986934
    14        8      136    0.001231    0.996786
    15        8      144    0.000974    1.004575
    16        8      152    0.000770    1.010734
    17        8      160    0.000609    1.015604
    18        8      168    0.000481    1.019455
    19        8      176    0.000381    1.022499
    20        8      184    0.000301    1.024907
    21        8      192    0.000238    1.026810
    22        8      200    0.000188    1.028315
    23        8      208    0.000149    1.029505
    24        8      216    0.000118    1.030446
    25        8      224    0.000093    1.031190
    26       24      248    0.000091    1.033365
    27        8      256    0.000079    1.034000
    28       32      288    0.000091    1.036901
    29        8      296    0.000097    1.037675
    30        8      304    0.000122    1.038654
    31        8      312    0.000155    1.039896
    32        8      320    0.000197    1.041468
    33        8      328    0.000249    1.043459
    34        8      336    0.000315    1.045982
    35        8      344    0.000399    1.049177
    36        8      352    0.000506    1.053224
    37        8      360    0.000641    1.058350
    38        8      368    0.000812    1.064844
    39        8      376    0.001028    1.073068
    40        8      384    0.001302    1.083487
    41        8      392    0.001650    1.096683
    42        8      400    0.002089    1.113399
    43        8      408    0.002647    1.134572
    44        8      416    0.003352    1.161391
    45        8      424    0.004246    1.195362
    46        8      432    0.005379    1.238391
    47        8      440    0.006813    1.292896
    48        8      448    0.008630    1.361935
    49        8      456    0.010931    1.449384
    50        8      464    0.013846    1.560153
    51        8      472    0.017538    1.700460
    52        8      480    0.022215    1.878183
    53        8      488    0.028139    2.103298
    54        8      496    0.035643    2.388445
    55        8      504    0.045148    2.749630
    56        8      512    0.057188    3.207131
    57        8      520    0.072438    3.786633
    58        8      528    0.091754    4.520668
    59        8      536    0.116222    5.450447
    60        8      544    0.147215    6.628166
    61        8      552    0.186472    8.119943
    62        8      560    0.236198   10.009528
    63        8      568    0.299184   12.403002
    64        8      576    0.378967   15.434736
    65        8      584    0.480025   19.274932
    66       64      648    0.557530   54.956866
    67        8      656    0.557530   59.417108
    68        8      664    0.072861   60.000000

 Energy independent setup Thu Jan 25 16:01:56 2001
 delt cpu =     1.6  tot cpu =     1.6  tot wall =     1.0

 Compute solution for E =    0.0010000000 eV
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.11744000E+02 au
 stpote at the end of the grid
 i =  1  lval =   6  stpote = -0.12431644E-04
 i =  2  lval =   3  stpote =  0.18829847E+01
 i =  3  lval =   3  stpote =  0.20379966E-15
 i =  4  lval =   5  stpote =  0.78344298E+01
Asymptotic region to R =      3132.0727  in      5 regions
Iter =   1 c.s. =      4.42716342 (a.u)  rmsk=     0.00150328
Iter =   2 c.s. =      0.96408616 (a.u)  rmsk=     0.00081722
Iter =   3 c.s. =      0.68276231 (a.u)  rmsk=     0.00011684
Iter =   4 c.s. =      0.67730205 (a.u)  rmsk=     0.00000251
Iter =   5 c.s. =      0.67732313 (a.u)  rmsk=     0.00000001
Iter =   6 c.s. =      0.67732296 (a.u)  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
 -0.33215657E-02-0.75885903E-03-0.31107394E-08-0.12609486E-11-0.22199444E-17
  0.14613010E-19
     ROW  2
 -0.75885902E-03-0.45779989E-03-0.11104471E-03-0.13356911E-09-0.42428747E-13
 -0.52152961E-19
     ROW  3
 -0.31107265E-08-0.11104471E-03-0.12656470E-03-0.45276387E-04-0.98264376E-11
 -0.63778328E-14
     ROW  4
 -0.12609509E-11-0.13356838E-09-0.45276387E-04-0.58703399E-04-0.25259589E-04
  0.60311545E-11
     ROW  5
 -0.22194796E-17-0.42428800E-13-0.98263871E-11-0.25259589E-04-0.33361726E-04
 -0.16635798E-04
     ROW  6
  0.14392888E-19-0.52316848E-19-0.63778326E-14 0.60311589E-11-0.16635798E-04
 -0.21090250E-04
 eigenphases
 -0.3510423E-02 -0.3287642E-03 -0.1069925E-03 -0.5053149E-04 -0.2173096E-04
 -0.6294366E-06
 eigenphase sum-0.401907E-02  scattering length=   0.46880
 eps+pi 0.313757E+01  eps+2*pi 0.627917E+01

Iter =   6 c.s. =      0.67732296 (a.u)  rmsk=     0.00000000
 End of this energy Thu Jan 25 16:02:19 2001
 delt cpu =    21.9  tot cpu =    23.5  tot wall =    24.0

 Compute solution for E =    0.0095239900 eV
Asymptotic region to R =      1272.5506  in      5 regions
Iter =   1 c.s. =      6.03209087 (a.u)  rmsk=     0.00541789
Iter =   2 c.s. =      1.81196707 (a.u)  rmsk=     0.00247644
Iter =   3 c.s. =      1.41442396 (a.u)  rmsk=     0.00035391
Iter =   4 c.s. =      1.40645051 (a.u)  rmsk=     0.00000760
Iter =   5 c.s. =      1.40648120 (a.u)  rmsk=     0.00000003
Iter =   6 c.s. =      1.40648096 (a.u)  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
 -0.15285004E-01-0.22943598E-02-0.99159780E-07-0.36051205E-10-0.90017636E-15
 -0.20958353E-20
     ROW  2
 -0.22943595E-02-0.12528543E-02-0.33986802E-03-0.51959869E-08-0.11862655E-11
 -0.16757866E-16
     ROW  3
 -0.99159758E-07-0.33986802E-03-0.36754844E-03-0.13708620E-03-0.99854599E-09
 -0.16915213E-12
     ROW  4
 -0.36051259E-10-0.51959814E-08-0.13708620E-03-0.17497350E-03-0.75471592E-04
 -0.29147941E-09
     ROW  5
 -0.90017640E-15-0.11862665E-11-0.99854530E-09-0.75471592E-04-0.10138254E-03
 -0.48795590E-04
     ROW  6
 -0.24731595E-20-0.16757643E-16-0.16915199E-12-0.29147935E-09-0.48795590E-04
 -0.65446040E-04
 eigenphases
 -0.1564953E-01 -0.1056053E-02 -0.3229182E-03 -0.1505156E-03 -0.6439081E-04
 -0.2520279E-05
 eigenphase sum-0.172459E-01  scattering length=   0.65190
 eps+pi 0.312435E+01  eps+2*pi 0.626594E+01

Iter =   6 c.s. =      1.40648096 (a.u)  rmsk=     0.00000000
 End of this energy Thu Jan 25 16:02:42 2001
 delt cpu =    21.8  tot cpu =    45.2  tot wall =    47.0

 Compute solution for E =    0.0204085500 eV
Asymptotic region to R =       931.4358  in      5 regions
Iter =   1 c.s. =      7.07886286 (a.u)  rmsk=     0.00859849
Iter =   2 c.s. =      2.45669678 (a.u)  rmsk=     0.00356630
Iter =   3 c.s. =      1.99435136 (a.u)  rmsk=     0.00050947
Iter =   4 c.s. =      1.98497705 (a.u)  rmsk=     0.00001093
Iter =   5 c.s. =      1.98501296 (a.u)  rmsk=     0.00000004
Iter =   6 c.s. =      1.98501267 (a.u)  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
 -0.26818914E-01-0.33116721E-02-0.32191781E-06-0.11382185E-09-0.62555518E-14
 -0.35465874E-18
     ROW  2
 -0.33116714E-02-0.16672485E-02-0.49655184E-03-0.16920286E-07-0.37522007E-11
 -0.11795442E-15
     ROW  3
 -0.32191835E-06-0.49655184E-03-0.51348315E-03-0.19980135E-03-0.34262445E-08
 -0.53032530E-12
     ROW  4
 -0.11382210E-09-0.16920251E-07-0.19980135E-03-0.24869569E-03-0.10940749E-03
 -0.10550005E-08
     ROW  5
 -0.62555787E-14-0.37521975E-11-0.34262428E-08-0.10940749E-03-0.14566193E-03
 -0.70233108E-04
     ROW  6
 -0.35393727E-18-0.11795603E-15-0.53032509E-12-0.10550006E-08-0.70233108E-04
 -0.94789145E-04
 eigenphases
 -0.2724106E-01 -0.1494133E-02 -0.4516410E-03 -0.2100892E-03 -0.8650708E-04
  0.1380140E-05
 eigenphase sum-0.294821E-01  scattering length=   0.76144
 eps+pi 0.311211E+01  eps+2*pi 0.625370E+01

Iter =   6 c.s. =      1.98501267 (a.u)  rmsk=     0.00000000
 End of this energy Thu Jan 25 16:03:05 2001
 delt cpu =    21.8  tot cpu =    67.0  tot wall =    70.0
Thu Jan 25 16:03:05 CST 2001
63.699u 6.518s 1:13.83 95.0% 0+0k 6+27io 0pf+0w
Thu Jan 25 16:03:05 CST 2001
76.168u 9.234s 1:30.74 94.1% 0+0k 81+98io 4pf+0w