Execution on n0205.lr6

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ePolyScat Version E3
----------------------------------------------------------------------

Authors: R. R. Lucchese, N. Sanna, A. P. P. Natalense, and F. A. Gianturco
https://epolyscat.droppages.com
Please cite the following two papers when reporting results obtained with  this program
F. A. Gianturco, R. R. Lucchese, and N. Sanna, J. Chem. Phys. 100, 6464 (1994).
A. P. P. Natalense and R. R. Lucchese, J. Chem. Phys. 111, 5344 (1999).

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Starting at 2022-01-14  17:34:41.607 (GMT -0800)
Using    20 processors
Current git commit sha-1 836b26dfd5ffae0073e0f736b518bccf827345c3

----------------------------------------------------------------------


+ Start of Input Records
#
# input file for test02
#
# electron scattering from CH4 in T2 symmetry, static-exchange with orthogonalization
#
  LMax   15     # maximum l to be used for wave functions
  EMax  50.0    # EMax, maximum asymptotic energy in eV

  EngForm      # Energy formulas
   0 2
   3
   2.0 -1.0 1
   2.0 -1.0 1
   2.0 -1.0 1

  FegeEng 13.0   # Energy correction (in eV) used in the fege potential
  ScatContSym 'T2'  # Scattering symmetry
  LMaxK   4     # Maximum l in the K matirx

Convert '/global/home/users/rlucchese/Applications/ePolyScat/tests/test02.g03' 'gaussian'
GetBlms
ExpOrb
GetPot
Scat 0.5
TotalCrossSection
+ End of input reached
+ Data Record LMax - 15
+ Data Record EMax - 50.0
+ Data Record EngForm
+ 0 2 / 3 / 2.0 -1.0 1 / 2.0 -1.0 1 / 2.0 -1.0 1
+ Data Record FegeEng - 13.0
+ Data Record ScatContSym - 'T2'
+ Data Record LMaxK - 4

+ Command Convert
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test02.g03' 'gaussian'

----------------------------------------------------------------------
GaussianCnv - read input from Gaussian output
----------------------------------------------------------------------

Conversion using g03
Changing the conversion factor for Bohr to Angstroms
New Value is  0.5291772083000000
Expansion center is (in Angstroms) -
     0.0000000000   0.0000000000   0.0000000000
Command line = # HF/STO-3G SCF=TIGHT 6D 10F GFINPUT PUNCH=MO
CardFlag =    T
Normal Mode flag =    F
Selecting orbitals
from     1  to     5  number already selected     0
Number of orbitals selected is     5
Highest orbital read in is =    5
Time Now =         0.0114  Delta time =         0.0114 End GaussianCnv

Atoms found    5  Coordinates in Angstroms
Z =  6 ZS =  6 r =   0.0000000000   0.0000000000   0.0000000000
Z =  1 ZS =  1 r =   0.6254700000   0.6254700000   0.6254700000
Z =  1 ZS =  1 r =  -0.6254700000  -0.6254700000   0.6254700000
Z =  1 ZS =  1 r =   0.6254700000  -0.6254700000  -0.6254700000
Z =  1 ZS =  1 r =  -0.6254700000   0.6254700000  -0.6254700000
Maximum distance from expansion center is    1.0833458186

+ Command GetBlms
+

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

Found point group  Td
Reduce angular grid using nthd =  1  nphid =  4
Found point group for abelian subgroup D2
Time Now =         0.0586  Delta time =         0.0472 End GetPGroup
List of unique axes
  N  Vector                      Z   R
  1  0.00000  0.00000  1.00000
  2  0.57735  0.57735  0.57735   1  1.08335
  3 -0.57735 -0.57735  0.57735   1  1.08335
  4  0.57735 -0.57735 -0.57735   1  1.08335
  5 -0.57735  0.57735 -0.57735   1  1.08335
List of corresponding x axes
  N  Vector
  1  1.00000  0.00000  0.00000
  2  0.81650 -0.40825 -0.40825
  3  0.81650 -0.40825  0.40825
  4  0.81650  0.40825  0.40825
  5  0.81650  0.40825 -0.40825
Computed default value of LMaxA =   13
Determining angular grid in GetAxMax  LMax =   15  LMaxA =   13  LMaxAb =   30
MMax =    3  MMaxAbFlag =    1
For axis     1  mvals:
   0   1   2   3   4   5   6   7   8   9  10  11  12  13  -1  -1
For axis     2  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1   3   3
For axis     3  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1   3   3
For axis     4  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1   3   3
For axis     5  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1   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
For axis     2  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis     3  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis     4  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis     5  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1

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

Point group is Td
LMax    15
 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 -
     8    11    14
  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         20       1  1  1
 E         2         4         20       1  1  1
 T1        1         5         27      -1 -1  1
 T1        2         6         27      -1  1 -1
 T1        3         7         27       1 -1 -1
 T2        1         8         36      -1 -1  1
 T2        2         9         36      -1  1 -1
 T2        3        10         36       1 -1 -1
Time Now =         0.1928  Delta time =         0.1342 End SymGen
Number of partial waves for each l in the full symmetry up to LMaxA
A1    1    0(   1)    1(   1)    2(   1)    3(   2)    4(   3)    5(   3)    6(   4)    7(   5)    8(   6)    9(   7)
          10(   8)   11(   9)   12(  11)   13(  12)
A2    1    0(   0)    1(   0)    2(   0)    3(   0)    4(   0)    5(   0)    6(   1)    7(   1)    8(   1)    9(   2)
          10(   3)   11(   3)   12(   4)   13(   5)
E     1    0(   0)    1(   0)    2(   1)    3(   1)    4(   2)    5(   3)    6(   4)    7(   5)    8(   7)    9(   8)
          10(  10)   11(  12)   12(  14)   13(  16)
E     2    0(   0)    1(   0)    2(   1)    3(   1)    4(   2)    5(   3)    6(   4)    7(   5)    8(   7)    9(   8)
          10(  10)   11(  12)   12(  14)   13(  16)
T1    1    0(   0)    1(   0)    2(   0)    3(   1)    4(   2)    5(   3)    6(   4)    7(   6)    8(   8)    9(  10)
          10(  12)   11(  15)   12(  18)   13(  21)
T1    2    0(   0)    1(   0)    2(   0)    3(   1)    4(   2)    5(   3)    6(   4)    7(   6)    8(   8)    9(  10)
          10(  12)   11(  15)   12(  18)   13(  21)
T1    3    0(   0)    1(   0)    2(   0)    3(   1)    4(   2)    5(   3)    6(   4)    7(   6)    8(   8)    9(  10)
          10(  12)   11(  15)   12(  18)   13(  21)
T2    1    0(   0)    1(   1)    2(   2)    3(   3)    4(   4)    5(   6)    6(   8)    7(  10)    8(  12)    9(  15)
          10(  18)   11(  21)   12(  24)   13(  28)
T2    2    0(   0)    1(   1)    2(   2)    3(   3)    4(   4)    5(   6)    6(   8)    7(  10)    8(  12)    9(  15)
          10(  18)   11(  21)   12(  24)   13(  28)
T2    3    0(   0)    1(   1)    2(   2)    3(   3)    4(   4)    5(   6)    6(   8)    7(  10)    8(  12)    9(  15)
          10(  18)   11(  21)   12(  24)   13(  28)

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

Point group is D2
LMax    30
 The dimension of each irreducable representation is
    A     (  1)    B1    (  1)    B2    (  1)    B3    (  1)
Abelian axes
    1       1.000000       0.000000       0.000000
    2       0.000000       1.000000       0.000000
    3       0.000000       0.000000       1.000000
Symmetry operation directions
  1       0.000000       0.000000       1.000000 ang =  0  1 type = 0 axis = 3
  2       0.000000       0.000000       1.000000 ang =  1  2 type = 2 axis = 3
  3       1.000000       0.000000       0.000000 ang =  1  2 type = 2 axis = 1
  4       0.000000       1.000000       0.000000 ang =  1  2 type = 2 axis = 2
irep =    1  sym =A     1  eigs =   1   1   1   1
irep =    2  sym =B1    1  eigs =   1   1  -1  -1
irep =    3  sym =B2    1  eigs =   1  -1  -1   1
irep =    4  sym =B3    1  eigs =   1  -1   1  -1
 Number of symmetry operations in the abelian subgroup (excluding E) =    3
 The operations are -
     2     3     4
  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
Time Now =         0.1968  Delta time =         0.0040 End SymGen

+ Command ExpOrb
+
In GetRMax, RMaxEps =  0.10000000E-05  RMax =    6.0716362768 Angs

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

HFacGauss    10.00000
HFacWave     10.00000
GridFac       1
MinExpFac   300.00000
Maximum R in the grid (RMax) =     6.07164 Angs
Factors to determine step sizes in the various regions:
In regions controlled by Gaussians (HFacGauss) =   10.0
In regions controlled by the wave length (HFacWave) =   10.0
Factor used to control the minimum exponent at each center (MinExpFac) =  300.0
Maximum asymptotic kinetic energy (EMAx) =  50.00000 eV
Maximum step size (MaxStep) =   6.07164 Angs
Factor to increase grid by (GridFac) =     1

    1  Center at =     0.00000 Angs  Alpha Max = 0.10800E+05
    2  Center at =     1.08335 Angs  Alpha Max = 0.30000E+03

Generated Grid

  irg  nin  ntot      step Angs     R end Angs
    1    8     8    0.50920E-03     0.00407
    2    8    16    0.54286E-03     0.00842
    3    8    24    0.66917E-03     0.01377
    4    8    32    0.10153E-02     0.02189
    5    8    40    0.16142E-02     0.03481
    6    8    48    0.25663E-02     0.05534
    7    8    56    0.40801E-02     0.08798
    8    8    64    0.64868E-02     0.13987
    9    8    72    0.10071E-01     0.22044
   10    8    80    0.11697E-01     0.31402
   11    8    88    0.12338E-01     0.41272
   12    8    96    0.11651E-01     0.50593
   13    8   104    0.11293E-01     0.59627
   14    8   112    0.12366E-01     0.69520
   15    8   120    0.14418E-01     0.81054
   16    8   128    0.12423E-01     0.90993
   17    8   136    0.78984E-02     0.97311
   18    8   144    0.50206E-02     1.01328
   19    8   152    0.36334E-02     1.04235
   20    8   160    0.31364E-02     1.06744
   21    8   168    0.19887E-02     1.08335
   22    8   176    0.30552E-02     1.10779
   23    8   184    0.32571E-02     1.13384
   24    8   192    0.40150E-02     1.16596
   25    8   200    0.60918E-02     1.21470
   26    8   208    0.96851E-02     1.29218
   27    8   216    0.15398E-01     1.41536
   28    8   224    0.24481E-01     1.61121
   29    8   232    0.33415E-01     1.87853
   30    8   240    0.38959E-01     2.19021
   31    8   248    0.46359E-01     2.56107
   32    8   256    0.58081E-01     3.02572
   33    8   264    0.61727E-01     3.51954
   34    8   272    0.64635E-01     4.03662
   35    8   280    0.66998E-01     4.57261
   36    8   288    0.68947E-01     5.12418
   37    8   296    0.70575E-01     5.68878
   38    8   304    0.47857E-01     6.07164
Time Now =         0.2025  Delta time =         0.0057 End GenGrid

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

Maximum scattering l (lmax) =   15
Maximum scattering m (mmaxs) =   15
Maximum numerical integration l (lmaxi) =   30
Maximum numerical integration m (mmaxi) =   30
Maximum l to include in the asymptotic region (lmasym) =   13
Parameter used to determine the cutoff points (PCutRd) =  0.10000000E-07 au
Maximum E used to determine grid (in eV) =       50.00000
Print flag (iprnfg) =    0
lmasymtyts =   13
 Actual value of lmasym found =     13
Number of regions of the same l expansion (NAngReg) =   10
Angular regions
    1 L =    2  from (    1)         0.00051  to (    7)         0.00356
    2 L =    5  from (    8)         0.00407  to (   23)         0.01310
    3 L =    6  from (   24)         0.01377  to (   31)         0.02088
    4 L =    7  from (   32)         0.02189  to (   47)         0.05277
    5 L =    8  from (   48)         0.05534  to (   55)         0.08390
    6 L =   10  from (   56)         0.08798  to (   63)         0.13338
    7 L =   11  from (   64)         0.13987  to (   71)         0.21037
    8 L =   13  from (   72)         0.22044  to (  111)         0.68283
    9 L =   15  from (  112)         0.69520  to (  232)         1.87853
   10 L =   13  from (  233)         1.91749  to (  304)         6.07164
There are     2 angular regions for computing spherical harmonics
    1 lval =   13
    2 lval =   15
Maximum number of processors is       37
Last grid points by processor WorkExp =     1.500
Proc id =   -1  Last grid point =       1
Proc id =    0  Last grid point =      56
Proc id =    1  Last grid point =      80
Proc id =    2  Last grid point =      88
Proc id =    3  Last grid point =     104
Proc id =    4  Last grid point =     120
Proc id =    5  Last grid point =     128
Proc id =    6  Last grid point =     144
Proc id =    7  Last grid point =     152
Proc id =    8  Last grid point =     168
Proc id =    9  Last grid point =     176
Proc id =   10  Last grid point =     192
Proc id =   11  Last grid point =     200
Proc id =   12  Last grid point =     216
Proc id =   13  Last grid point =     224
Proc id =   14  Last grid point =     232
Proc id =   15  Last grid point =     248
Proc id =   16  Last grid point =     264
Proc id =   17  Last grid point =     280
Proc id =   18  Last grid point =     296
Proc id =   19  Last grid point =     304
Time Now =         0.2093  Delta time =         0.0067 End AngGCt

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


 R of maximum density
     1  Orig    1  Eng =  -11.029715  A1    1 at max irg =   56  r =   0.08798
     2  Orig    2  Eng =   -0.911921  A1    1 at max irg =  120  r =   0.81054
     3  Orig    3  Eng =   -0.520362  T2    1 at max irg =  136  r =   0.97311
     4  Orig    4  Eng =   -0.520362  T2    2 at max irg =  136  r =   0.97311
     5  Orig    5  Eng =   -0.520362  T2    3 at max irg =  136  r =   0.97311

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

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

Rotation coefficients for orbital     3  grp =    3 T2    1
     1  1.0000000000    2 -0.0000000000    3  0.0000000000

Rotation coefficients for orbital     4  grp =    3 T2    2
     1  0.0000000000    2  1.0000000000    3  0.0000000000

Rotation coefficients for orbital     5  grp =    3 T2    3
     1 -0.0000000000    2 -0.0000000000    3  1.0000000000
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
Time Now =         0.2282  Delta time =         0.0189 End RotOrb

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

 First orbital group to expand (mofr) =    1
 Last orbital group to expand (moto) =    3
Orbital     1 of  A1    1 symmetry normalization integral =  0.99999999
Orbital     2 of  A1    1 symmetry normalization integral =  0.99999913
Orbital     3 of  T2    1 symmetry normalization integral =  0.99999813
Time Now =         0.2463  Delta time =         0.0181 End ExpOrb

+ Command GetPot
+

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

Total density =     10.00000000
Time Now =         0.2494  Delta time =         0.0031 End Den

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

 vasymp =  0.10000000E+02 facnorm =  0.10000000E+01
Time Now =         0.2610  Delta time =         0.0116 Electronic part
Time Now =         0.2616  Delta time =         0.0006 End StPot

+ Command Scat
+ 0.5

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.50000000E+00 eV (  0.18374663E-01 AU)
Time Now =         0.2693  Delta time =         0.0076 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) = T2    1
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    4
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    38
Number of partial waves (np) =    36
Number of asymptotic solutions on the right (NAsymR) =     4
Number of asymptotic solutions on the left (NAsymL) =     4
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     4
Maximum in the asymptotic region (lpasym) =   13
Number of partial waves in the asymptotic region (npasym) =   28
Number of orthogonality constraints (NOrthUse) =    1
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =  183
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   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) =   13
Higest l used in the asymptotic potential (lpzb) =   26
Maximum L used in the homogeneous solution (LMaxHomo) =   13
Number of partial waves in the homogeneous solution (npHomo) =   28
Time Now =         0.2759  Delta time =         0.0066 Energy independent setup

Compute solution for E =    0.5000000000 eV
Found fege potential
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.99920072E-15 Asymp Coef   =  -0.36951013E-10 (eV Angs^(n))
 i =  2  lval =   2  1/r^n n =   3  StPot(RMax) =  0.56420525E-18 Asymp Moment =  -0.94954024E-16 (e Angs^(n-1))
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) = -0.72695865E-18 Asymp Moment =   0.12234492E-15 (e Angs^(n-1))
 i =  4  lval =   3  1/r^n n =   4  StPot(RMax) = -0.24256633E-03 Asymp Moment =   0.34700885E+00 (e Angs^(n-1))
For potential     2
 i =  1  exps = -0.45894919E+02 -0.20000000E+01  stpote = -0.55202971E-17
 i =  2  exps = -0.45894919E+02 -0.20000000E+01  stpote = -0.52969696E-17
 i =  3  exps = -0.45894919E+02 -0.20000000E+01  stpote = -0.50911222E-17
 i =  4  exps = -0.45894919E+02 -0.20000000E+01  stpote = -0.49096015E-17
For potential     3
Number of asymptotic regions =      14
Final point in integration =   0.10001501E+03 Angstroms
Time Now =         2.2033  Delta time =         1.9274 End SolveHomo
     REAL PART -  Final K matrix
     ROW  1
 -0.36297332E-01 0.80338345E-03 0.84299845E-04-0.18368588E-03
     ROW  2
  0.80338345E-03 0.77764211E-03 0.83176655E-03-0.19880030E-04
     ROW  3
  0.84299846E-04 0.83176655E-03-0.33389455E-04-0.76326157E-04
     ROW  4
 -0.18368588E-03-0.19880030E-04-0.76326157E-04 0.16112723E-04
 eigenphases
 -0.3629982E-01 -0.5546002E-03  0.1905345E-04  0.1314355E-02
 eigenphase sum-0.355210E-01  scattering length=   0.18537
 eps+pi 0.310607E+01  eps+2*pi 0.624766E+01

MaxIter =   5 c.s. =      0.12631405 rmsk=     0.00000000  Abs eps    0.10000000E-05  Rel eps    0.36694590E-10
Time Now =         4.1340  Delta time =         1.9308 End ScatStab

+ Command TotalCrossSection
+
Using LMaxK     4
Continuum Symmetry T2 -
        E (eV)      XS(angs^2)    EPS(radians)
       0.500000       0.126314      -0.035521
Largest value of LMaxK found    4

 Total Cross Sections

 Energy      Total Cross Section
   0.50000     0.37894
Time Now =         4.1347  Delta time =         0.0006 Finalize