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


+ Start of Input Records
#
# input file for test12
#
# electron scattering from N2 molden SCF, scattering from N2+ ground state
#
  LMax   22     # maximum l to be used for wave functions
  LMaxA  12     # maximum l included at large r
  MMax 3        # maximum m about unique axes at high l
  RMax   12.0    # maximum R in inner grid
  EMax  50.0    # EMax, maximum asymptotic energy in eV
  GridFac 2
  EngForm      # Energy formulas
   1 2
    6
   2.0 -1.0 1
   2.0 -1.0 1
   2.0 -1.0 1
   2.0 -1.0 1
   1.0  1.0 1
   2.0 -1.0 1

  FegeEng 13.0   # Energy correction (in eV) used in the fege potential
  ScatContSym 'SU'  # Scattering symmetry
  LMaxK    10     # Maximum l in the K matirx
  ScatEng  10.0   # list of scattering energies

Convert '/home/lucchese/ePolyScatE/tests/test12.molden' 'molden'
GetBlms
ExpOrb
GetPot
Scat
GrnType 1
Scat
+ End of input reached
+ Data Record LMax - 22
+ Data Record LMaxA - 12
+ Data Record MMax - 3
+ Data Record RMax - 12.0
+ Data Record EMax - 50.0
+ Data Record GridFac - 2
+ Data Record EngForm
+ 1 2 / 6 / 2.0 -1.0 1 / 2.0 -1.0 1 / 2.0 -1.0 1 / 2.0 -1.0 1 / 1.0  1.0 1 / 2.0 -1.0 1
+ Data Record FegeEng - 13.0
+ Data Record ScatContSym - 'SU'
+ Data Record LMaxK - 10
+ Data Record ScatEng - 10.0

+ Command Convert
+ '/home/lucchese/ePolyScatE/tests/test12.molden' 'molden'

----------------------------------------------------------------------
MoldenCnv - Molden (from Molpro) conversion program
----------------------------------------------------------------------

 Expansion center is (in atomic units) -
     0.0000000000   0.0000000000   0.0000000000
Convert from Angstroms to Bohr radii
Found    110 basis functions
Selecting orbitals
Number of orbitals selected is     7
Selecting    1   1 Ene =     -15.6842 Spin =Alpha Occup =   2.000000
Selecting    2   2 Ene =     -15.6806 Spin =Alpha Occup =   2.000000
Selecting    3   3 Ene =      -1.4752 Spin =Alpha Occup =   2.000000
Selecting    4   4 Ene =      -0.7786 Spin =Alpha Occup =   2.000000
Selecting    5   5 Ene =      -0.6350 Spin =Alpha Occup =   2.000000
Selecting    6   6 Ene =      -0.6161 Spin =Alpha Occup =   2.000000
Selecting    7   7 Ene =      -0.6161 Spin =Alpha Occup =   2.000000

Atoms found    2
Z =  7 r =   0.0000000000   0.0000000000  -1.0336801953
Z =  7 r =   0.0000000000   0.0000000000   1.0336801953

+ Command GetBlms
+

----------------------------------------------------------------------
GetPGroup - determine point group from geometry
----------------------------------------------------------------------

Found point group  DAh
Reduce angular grid using nthd =  2  nphid =  4
Found point group for abelian subgroup D2h
Time Now =         0.2799  Delta time =         0.2799 End GetPGroup
List of unique axes
  N  Vector                      Z   R
  1  0.00000  0.00000  1.00000   7  1.03368   7  1.03368
List of corresponding x axes
  N  Vector
  1  1.00000  0.00000  0.00000
Determineing angular grid in GetAxMax  LmAx =   22  LMaxA =   12  LMaxAb =   44
For axis     1  mvals:
  0  1  2  3  4  5  6  7  8  9 10 11 12  3  3  3  3  3  3  3
  3  3  3
On the double L grid used for products
For axis     1  mvals:
  0  1  2  3  4  5  6  7  8  9 10 11 12 13 14 15 16 17 18 19
 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39
 40 41 42 43 44

----------------------------------------------------------------------
SymGen - generate symmetry adapted functions
----------------------------------------------------------------------

Point group is DAh
LMax = =   22
 The dimension of each irreducable representation is
    SG    (  1)    A2G   (  1)    B1G   (  1)    B2G   (  1)    PG    (  2)
    DG    (  2)    FG    (  2)    GG    (  2)    SU    (  1)    A2U   (  1)
    B1U   (  1)    B2U   (  1)    PU    (  2)    DU    (  2)    FU    (  2)
    GU    (  2)
 Number of symmetry operations in the abelian subgroup (excluding E) =    7
 The operations are -
    12    22    32     2     3    21    31
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 SG        1         1         14       1  1  1  1  1  1  1
 A2G       1         2          2       1 -1 -1  1  1 -1 -1
 B1G       1         3          4      -1  1 -1  1 -1  1 -1
 B2G       1         4          4      -1 -1  1  1 -1 -1  1
 PG        1         5         14      -1 -1  1  1 -1 -1  1
 PG        2         6         14      -1  1 -1  1 -1  1 -1
 DG        1         7         15       1 -1 -1  1  1 -1 -1
 DG        2         8         15       1  1  1  1  1  1  1
 FG        1         9         13      -1 -1  1  1 -1 -1  1
 FG        2        10         13      -1  1 -1  1 -1  1 -1
 GG        1        11          9       1 -1 -1  1  1 -1 -1
 GG        2        12          9       1  1  1  1  1  1  1
 SU        1        13         12       1 -1 -1 -1 -1  1  1
 A2U       1        14          1       1  1  1 -1 -1 -1 -1
 B1U       1        15          4      -1 -1  1 -1  1  1 -1
 B2U       1        16          4      -1  1 -1 -1  1 -1  1
 PU        1        17         14      -1 -1  1 -1  1  1 -1
 PU        2        18         14      -1  1 -1 -1  1 -1  1
 DU        1        19         12       1 -1 -1 -1 -1  1  1
 DU        2        20         12       1  1  1 -1 -1 -1 -1
 FU        1        21         13      -1 -1  1 -1  1  1 -1
 FU        2        22         13      -1  1 -1 -1  1 -1  1
 GU        1        23          7       1 -1 -1 -1 -1  1  1
 GU        2        24          7       1  1  1 -1 -1 -1 -1
Time Now =         7.0422  Delta time =         6.7622 End SymGen

----------------------------------------------------------------------
SymGen - generate symmetry adapted functions
----------------------------------------------------------------------

Point group is D2h
LMax = =   44
 The dimension of each irreducable representation is
    AG    (  1)    B1G   (  1)    B2G   (  1)    B3G   (  1)    AU    (  1)
    B1U   (  1)    B2U   (  1)    B3U   (  1)
 Number of symmetry operations in the abelian subgroup (excluding E) =    7
 The operations are -
     2     3     4     5     6     7     8
  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
Time Now =        31.8395  Delta time =        24.7973 End SymGen

+ Command ExpOrb
+

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

Maximum R in the grid (RMax) =    12.00000
Factors to determine step sizes in the various regions:
In regions controlled by Gaussians (HFacGauss) =   30.0
In regions controlled by the wave length (HFacWave) =  120.0
Maximum asymptotic kinetic energy (EMAx) =  50.00000 eV
Factor to increase grid by (GridFac) =     2

    1  Center at =     0.00000  Alpha Max = 0.10000E+01
    2  Center at =     1.03368  Alpha Max = 0.11420E+05

Generated Grid

  irg  nin  ntot      step          R end
    1   64    64    0.52705E-02     0.33731
    2   64   128    0.54949E-02     0.68898
    3   16   144    0.45094E-02     0.76113
    4   16   160    0.35655E-02     0.81818
    5   16   176    0.28192E-02     0.86329
    6   16   192    0.22291E-02     0.89895
    7   16   208    0.17625E-02     0.92715
    8   16   224    0.13936E-02     0.94945
    9   16   240    0.11019E-02     0.96708
   10   16   256    0.87125E-03     0.98102
   11   16   272    0.68888E-03     0.99204
   12   16   288    0.54469E-03     1.00076
   13   16   304    0.43068E-03     1.00765
   14   16   320    0.34053E-03     1.01310
   15   16   336    0.26925E-03     1.01741
   16   16   352    0.21289E-03     1.02081
   17   16   368    0.16833E-03     1.02351
   18   16   384    0.13310E-03     1.02564
   19   16   400    0.10524E-03     1.02732
   20   16   416    0.83209E-04     1.02865
   21   16   432    0.65792E-04     1.02970
   22   16   448    0.52021E-04     1.03054
   23   48   496    0.49319E-04     1.03290
   24   16   512    0.48550E-04     1.03368
   25   64   576    0.49319E-04     1.03684
   26   16   592    0.52607E-04     1.03768
   27   16   608    0.66636E-04     1.03874
   28   16   624    0.84405E-04     1.04009
   29   16   640    0.10691E-03     1.04181
   30   16   656    0.13542E-03     1.04397
   31   16   672    0.17154E-03     1.04672
   32   16   688    0.21728E-03     1.05019
   33   16   704    0.27522E-03     1.05460
   34   16   720    0.34861E-03     1.06017
   35   16   736    0.44158E-03     1.06724
   36   16   752    0.55933E-03     1.07619
   37   16   768    0.70848E-03     1.08752
   38   16   784    0.89741E-03     1.10188
   39   16   800    0.11367E-02     1.12007
   40   16   816    0.14398E-02     1.14311
   41   16   832    0.18238E-02     1.17229
   42   16   848    0.23102E-02     1.20925
   43   16   864    0.29262E-02     1.25607
   44   16   880    0.37065E-02     1.31538
   45   16   896    0.46949E-02     1.39049
   46   16   912    0.59469E-02     1.48565
   47  128  1040    0.68283E-02     2.35967
   48  128  1168    0.68283E-02     3.23370
   49  128  1296    0.68283E-02     4.10772
   50  128  1424    0.68283E-02     4.98175
   51  128  1552    0.68283E-02     5.85577
   52  128  1680    0.68283E-02     6.72980
   53  128  1808    0.68283E-02     7.60382
   54  128  1936    0.68283E-02     8.47785
   55  128  2064    0.68283E-02     9.35187
   56  128  2192    0.68283E-02    10.22590
   57  128  2320    0.68283E-02    11.09992
   58  128  2448    0.68283E-02    11.97395
   59   16  2464    0.16283E-02    12.00000
Time Now =        31.8430  Delta time =         0.0035 End GenGrid

----------------------------------------------------------------------
AngGCt - generate angular functions
----------------------------------------------------------------------

Maximum scattering l (lmax) =   22
Maximum scattering m (mmaxs) =   22
Maximum numerical integration l (lmaxi) =   44
Maximum numerical integration m (mmaxi) =   44
Maximum l to include in the asymptotic region (lmasym) =   12
Parameter used to determine the cutoff points (PCutRd) =  0.10000000E-05 au
Maximum E used to determine grid (in eV) =       50.00000
Print flag (iprnfg) =    0
lmasymtyts =   12
 Actual value of lmasym found =     12
Number of regions of the same l expansion (NAngReg) =    8
Angular regions
    1 L =    2  from (    1)         0.00527  to (   15)         0.07906
    2 L =    3  from (   16)         0.08433  to (   31)         0.16338
    3 L =    8  from (   32)         0.16865  to (   79)         0.41973
    4 L =   12  from (   80)         0.42523  to (  127)         0.68349
    5 L =   16  from (  128)         0.68898  to (  143)         0.75662
    6 L =   22  from (  144)         0.76113  to (  944)         1.70415
    7 L =   16  from (  945)         1.71098  to ( 2448)        11.97395
    8 L =   12  from ( 2449)        11.97557  to ( 2464)        12.00000

For analytic integrations ntheta =     24  nphi =     24
For numerical integrations ntheti =     48 nphii =     48
Last grid points by processor WorkExp =     1.500
Proc id =   -1  Last grid point =       1
Proc id =    0  Last grid point =     224
Proc id =    1  Last grid point =     336
Proc id =    2  Last grid point =     448
Proc id =    3  Last grid point =     560
Proc id =    4  Last grid point =     672
Proc id =    5  Last grid point =     784
Proc id =    6  Last grid point =     896
Proc id =    7  Last grid point =    1056
Proc id =    8  Last grid point =    1232
Proc id =    9  Last grid point =    1408
Proc id =   10  Last grid point =    1584
Proc id =   11  Last grid point =    1760
Proc id =   12  Last grid point =    1936
Proc id =   13  Last grid point =    2112
Proc id =   14  Last grid point =    2288
Proc id =   15  Last grid point =    2464
Time Now =        32.5465  Delta time =         0.7036 End AngGCt

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


 R of maximum density
     1  SG    1 at max irg =   77  r =   1.03942
     2  SU    1 at max irg =   77  r =   1.03942
     3  SG    1 at max irg =   63  r =   1.03329
     4  SU    1 at max irg =  119  r =   1.75878
     5  SG    1 at max irg =  120  r =   1.81340
     6  PU    1 at max irg =  109  r =   1.28572
     7  PU    2 at max irg =  109  r =   1.28572

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
Time Now =        33.9953  Delta time =         1.4487 End RotOrb

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

 First orbital group to expand (mofr) =    1
 Last orbital group to expand (moto) =    6
Orbital     1 of  SG    1 symmetry normalization integral =  0.99799175
Orbital     2 of  SU    1 symmetry normalization integral =  0.99757018
Orbital     3 of  SG    1 symmetry normalization integral =  0.99989260
Orbital     4 of  SU    1 symmetry normalization integral =  0.99989726
Orbital     5 of  SG    1 symmetry normalization integral =  0.99999035
Orbital     6 of  PU    1 symmetry normalization integral =  0.99999964
Time Now =        39.2045  Delta time =         5.2093 End ExpOrb

+ Command GetPot
+

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

Total density =     13.00000000
Time Now =        39.2426  Delta time =         0.0381 End Den

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

 vasymp =  0.13000000E+02 facnorm =  0.10000000E+01
Time Now =        39.2516  Delta time =         0.0090 Electronic part
Time Now =        39.2601  Delta time =         0.0085 End StPot

+ Command Scat
+

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.10000000E+02 eV (  0.36749326E+00 AU)
Time Now =        39.4262  Delta time =         0.1660 End Fege

----------------------------------------------------------------------
scatstab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =SU
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    62
Number of partial waves (np) =    12
Number of asymptotic solutions on the right (NAsymR) =     5
Number of asymptotic solutions on the left (NAsymL) =     5
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    7
Number of orthogonality constraints (NOrthUse) =    2
Maximum l used in usual function (lmax) =   22
Maximum m used in usual function (LMax) =   22
Maxamum l used in expanding static potential (lpotct) =   44
Maximum l used in exapnding the exchange potential (lmaxab) =   44
Higest l included in the expansion of the wave function (lnp) =   21
Higest l included in the K matrix (lna) =    9
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =        39.4773  Delta time =         0.0511 Energy independent setup

Compute solution for E =   10.0000000000 eV
Found fege potential
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 = -0.13175124E-04
 i =  2  lval =   3  stpote =  0.78306783E-15
 i =  3  lval =   3  stpote = -0.30408372E+01
 i =  4  lval =   5  stpote =  0.35580514E-15
Number of asymptotic regions =      28
Final point in integration =   0.17615358E+03
Iter =   1 c.s. =      8.82078545 angs^2  rmsk=     4.12941751
Iter =   2 c.s. =      5.21196951 angs^2  rmsk=     3.77776030
Iter =   3 c.s. =      4.87975310 angs^2  rmsk=     0.15487892
Iter =   4 c.s. =      4.87731036 angs^2  rmsk=     0.00028635
Iter =   5 c.s. =      4.87727285 angs^2  rmsk=     0.00001043
Iter =   6 c.s. =      4.87685937 angs^2  rmsk=     0.00002950
Iter =   7 c.s. =      4.87733939 angs^2  rmsk=     0.00003396
Iter =   8 c.s. =      4.87725593 angs^2  rmsk=     0.00000926
Iter =   9 c.s. =      4.87726411 angs^2  rmsk=     0.00000488
Iter =  10 c.s. =      4.87728949 angs^2  rmsk=     0.00000582
Iter =  11 c.s. =      4.87728972 angs^2  rmsk=     0.00000354
Iter =  12 c.s. =      4.87728786 angs^2  rmsk=     0.00000505
Iter =  13 c.s. =      4.87728159 angs^2  rmsk=     0.00000354
Iter =  14 c.s. =      4.87734269 angs^2  rmsk=     0.00003568
Iter =  15 c.s. =      4.87729063 angs^2  rmsk=     0.00003367
######## Warning ############  Iterations did not converge ###############
     REAL PART -  Final k matrix
     ROW  1
  0.26701953E+01-0.25465494E+00-0.28068160E-02-0.30372918E-04-0.20123409E-06
     ROW  2
 -0.25465303E+00 0.42951196E+00 0.15734822E-01 0.36669047E-04 0.21835211E-06
     ROW  3
 -0.28067547E-02 0.15736589E-01 0.20338322E-01 0.47502924E-02-0.17284394E-05
     ROW  4
 -0.30372936E-04 0.36651707E-04 0.47502923E-02 0.93899809E-02 0.28139492E-02
     ROW  5
 -0.20123723E-06 0.21832968E-06-0.17284331E-05 0.28139491E-02 0.55401680E-02
 eigenphases
  0.3693931E-02  0.9319637E-02  0.2162745E-01  0.3818426E+00  0.1215943E+01
 eigenphase sum 0.163243E+01  scattering length=  18.90220
 eps+pi 0.477402E+01  eps+2*pi 0.791561E+01

Iter =  15 c.s. =      4.87729063 angs^2  rmsk=     0.00003367
Time Now =        87.4510  Delta time =        47.9736 End ScatStab
+ Data Record GrnType - 1

+ Command Scat
+

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.10000000E+02 eV (  0.36749326E+00 AU)
Time Now =        87.6151  Delta time =         0.1642 End Fege

----------------------------------------------------------------------
scatstab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =SU
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    62
Number of partial waves (np) =    12
Number of asymptotic solutions on the right (NAsymR) =     5
Number of asymptotic solutions on the left (NAsymL) =     5
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    7
Number of orthogonality constraints (NOrthUse) =    2
Maximum l used in usual function (lmax) =   22
Maximum m used in usual function (LMax) =   22
Maxamum l used in expanding static potential (lpotct) =   44
Maximum l used in exapnding the exchange potential (lmaxab) =   44
Higest l included in the expansion of the wave function (lnp) =   21
Higest l included in the K matrix (lna) =    9
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =        87.6782  Delta time =         0.0631 Energy independent setup

Compute solution for E =   10.0000000000 eV
Found fege potential
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 = -0.13175124E-04
 i =  2  lval =   3  stpote =  0.78306783E-15
 i =  3  lval =   3  stpote = -0.30408372E+01
 i =  4  lval =   5  stpote =  0.35580514E-15
Number of asymptotic regions =      28
Final point in integration =   0.17615358E+03
Iter =   1 c.s. =      8.82078545 angs^2  rmsk=     0.27146713
Iter =   2 c.s. =      5.04795157 angs^2  rmsk=     0.16503686
Iter =   3 c.s. =      4.87753529 angs^2  rmsk=     0.01624601
Iter =   4 c.s. =      4.87727217 angs^2  rmsk=     0.00005046
Iter =   5 c.s. =      4.87727187 angs^2  rmsk=     0.00000008
Iter =   6 c.s. =      4.87727187 angs^2  rmsk=     0.00000000
      Final k matrix
     ROW  1
  ( 0.32605153E+00, 0.87006325E+00) ( 0.21784486E-02,-0.82080523E-01)
  ( 0.94445554E-03,-0.86154995E-03) ( 0.32043270E-05,-0.53065896E-05)
  ( 0.55363141E-08,-0.57723488E-07)
     ROW  2
  ( 0.21784391E-02,-0.82080517E-01) ( 0.34501702E+00, 0.14783768E+00)
  ( 0.13062718E-01, 0.56885491E-02) ( 0.10150680E-05, 0.74639718E-04)
  (-0.30965304E-07, 0.55000254E-07)
     ROW  3
  ( 0.94445527E-03,-0.86154995E-03) ( 0.13062718E-01, 0.56885491E-02)
  ( 0.20232753E-01, 0.63693989E-03) ( 0.47456695E-02, 0.14111710E-03)
  (-0.21995726E-05, 0.13309508E-04)
     ROW  4
  ( 0.32043244E-05,-0.53065890E-05) ( 0.10150681E-05, 0.74639715E-04)
  ( 0.47456695E-02, 0.14111710E-03) ( 0.93880757E-02, 0.11861380E-03)
  ( 0.28133732E-02, 0.41994649E-04)
     ROW  5
  ( 0.55363084E-08,-0.57723473E-07) (-0.30965391E-07, 0.55000336E-07)
  (-0.21995675E-05, 0.13309508E-04) ( 0.28133732E-02, 0.41994649E-04)
  ( 0.55397851E-02, 0.42065725E-04)
 eigenphases
  0.3693920E-02  0.9319624E-02  0.2162739E-01  0.3818373E+00  0.1215943E+01
 eigenphase sum 0.163242E+01  scattering length=  18.90391
 eps+pi 0.477401E+01  eps+2*pi 0.791561E+01

Iter =   6 c.s. =      4.87727187 angs^2  rmsk=     0.00000000
Time Now =       114.7398  Delta time =        27.0616 End ScatStab
Time Now =       114.7440  Delta time =         0.0041 Finalize